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 1va7_1_B DATA FIRST_RESID 3 DATA SEQUENCE DPKFEAAYDF PGSGSSSELP LKKGDIVFIS RDEPSGWSLA KLLDGSKEGW DATA SEQUENCE VPTAYMTPYK DTRNTVPV 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 0.175 3 D C 0.000 176.438 176.300 0.230 0.000 2.045 3 D CA 0.000 54.018 54.000 0.030 0.000 0.868 3 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 4 P HA 0.429 nan 4.420 nan 0.000 0.281 4 P C -1.073 176.472 177.300 0.408 0.000 1.249 4 P CA -0.525 62.753 63.100 0.297 0.000 0.810 4 P CB 1.004 32.865 31.700 0.268 0.000 1.008 5 K N 1.565 122.061 120.400 0.159 0.000 2.206 5 K HA 0.532 4.856 4.320 0.006 0.000 0.264 5 K C -0.688 175.873 176.600 -0.064 0.000 0.967 5 K CA -0.329 55.984 56.287 0.044 0.000 0.844 5 K CB 1.087 33.527 32.500 -0.100 0.000 1.099 5 K HN 0.346 nan 8.250 nan 0.000 0.441 6 F N 0.777 120.720 119.950 -0.013 0.000 2.546 6 F HA 0.293 4.824 4.527 0.007 0.000 0.320 6 F C 0.361 176.160 175.800 -0.002 0.000 1.076 6 F CA -0.842 57.183 58.000 0.041 0.000 0.928 6 F CB 2.030 41.061 39.000 0.052 0.000 1.189 6 F HN 0.420 nan 8.300 nan 0.000 0.465 7 E N 1.397 121.728 120.200 0.218 0.000 2.179 7 E HA 0.633 4.987 4.350 0.006 0.000 0.275 7 E C -1.026 175.669 176.600 0.158 0.000 0.945 7 E CA -0.932 55.549 56.400 0.136 0.000 0.792 7 E CB 1.614 31.418 29.700 0.173 0.000 1.125 7 E HN 0.715 nan 8.360 nan 0.000 0.397 8 A N 3.006 125.896 122.820 0.118 0.000 2.451 8 A HA 0.403 4.726 4.320 0.006 0.000 0.266 8 A C 0.575 178.210 177.584 0.083 0.000 1.119 8 A CA 0.526 52.647 52.037 0.141 0.000 0.786 8 A CB 0.681 19.762 19.000 0.135 0.000 1.061 8 A HN 0.729 nan 8.150 nan 0.000 0.503 9 A N 2.749 125.624 122.820 0.091 0.000 2.169 9 A HA 0.487 4.811 4.320 0.006 0.000 0.210 9 A C 0.178 177.558 177.584 -0.340 0.000 1.168 9 A CA 0.567 52.549 52.037 -0.092 0.000 0.813 9 A CB 0.126 19.092 19.000 -0.057 0.000 0.861 9 A HN 0.778 nan 8.150 nan 0.000 0.481 10 Y N -0.396 119.749 120.300 -0.259 0.000 2.553 10 Y HA 0.417 4.971 4.550 0.007 0.000 0.347 10 Y C -0.847 174.875 175.900 -0.296 0.000 1.019 10 Y CA -1.558 56.268 58.100 -0.457 0.000 1.032 10 Y CB 1.005 38.791 38.460 -1.124 0.000 1.284 10 Y HN -0.025 nan 8.280 nan 0.000 0.466 11 D N 1.632 122.031 120.400 -0.002 0.000 2.472 11 D HA 0.013 4.656 4.640 0.006 0.000 0.237 11 D C -0.989 175.464 176.300 0.256 0.000 1.141 11 D CA 0.857 54.916 54.000 0.099 0.000 0.875 11 D CB 0.357 41.199 40.800 0.069 0.000 1.192 11 D HN 0.373 nan 8.370 nan 0.000 0.450 12 F N 3.970 124.038 119.950 0.196 0.000 2.809 12 F HA 0.318 4.847 4.527 0.004 0.000 0.369 12 F C -2.116 173.795 175.800 0.186 0.000 1.225 12 F CA -2.311 55.866 58.000 0.294 0.000 1.201 12 F CB 1.582 40.820 39.000 0.397 0.000 1.527 12 F HN 0.101 nan 8.300 nan 0.000 0.565 13 P HA 0.165 nan 4.420 nan 0.000 0.229 13 P C 1.004 178.019 177.300 -0.475 0.000 1.160 13 P CA 1.520 64.474 63.100 -0.243 0.000 0.777 13 P CB 0.097 31.735 31.700 -0.104 0.000 0.814 14 G N 0.440 108.715 108.800 -0.875 0.000 2.562 14 G HA2 -0.258 3.705 3.960 0.006 0.000 0.250 14 G HA3 -0.258 3.705 3.960 0.006 0.000 0.250 14 G C 0.883 175.641 174.900 -0.236 0.000 1.269 14 G CA 0.561 45.178 45.100 -0.805 0.000 0.919 14 G HN 0.425 nan 8.290 nan 0.000 0.574 15 S N -1.411 114.224 115.700 -0.108 0.000 2.505 15 S HA 0.484 4.958 4.470 0.006 0.000 0.216 15 S C 2.049 176.627 174.600 -0.037 0.000 1.018 15 S CA 1.347 59.525 58.200 -0.036 0.000 0.911 15 S CB 0.925 64.132 63.200 0.012 0.000 0.818 15 S HN 2.910 nan 8.310 nan 0.000 0.497 16 G N 0.896 109.668 108.800 -0.046 0.000 2.211 16 G HA2 -0.200 3.764 3.960 0.006 0.000 0.201 16 G HA3 -0.200 3.764 3.960 0.006 0.000 0.201 16 G C 0.109 175.004 174.900 -0.009 0.000 0.997 16 G CA 0.071 45.155 45.100 -0.027 0.000 0.652 16 G HN 0.826 nan 8.290 nan 0.000 0.500 17 S N 0.717 116.416 115.700 -0.002 0.000 2.560 17 S HA 0.452 4.925 4.470 0.006 0.000 0.284 17 S C 1.832 176.446 174.600 0.022 0.000 1.327 17 S CA 0.939 59.142 58.200 0.005 0.000 1.055 17 S CB 0.847 64.045 63.200 -0.003 0.000 0.868 17 S HN 1.325 nan 8.310 nan 0.000 0.506 18 S N 2.959 118.671 115.700 0.020 0.000 2.562 18 S HA 0.043 4.516 4.470 0.006 0.000 0.221 18 S C 1.483 176.111 174.600 0.045 0.000 0.975 18 S CA 0.296 58.513 58.200 0.029 0.000 0.918 18 S CB 0.017 63.228 63.200 0.018 0.000 0.772 18 S HN 0.535 nan 8.310 nan 0.000 0.531 19 S N 1.217 116.950 115.700 0.054 0.000 2.527 19 S HA 0.167 4.641 4.470 0.006 0.000 0.222 19 S C 0.425 175.122 174.600 0.162 0.000 0.985 19 S CA 0.183 58.448 58.200 0.107 0.000 0.921 19 S CB 0.013 63.251 63.200 0.064 0.000 0.772 19 S HN 0.632 nan 8.310 nan 0.000 0.529 20 E N 0.521 120.798 120.200 0.128 0.000 2.214 20 E HA 0.450 4.804 4.350 0.006 0.000 0.274 20 E C -1.179 175.552 176.600 0.219 0.000 0.977 20 E CA -0.518 56.018 56.400 0.227 0.000 0.827 20 E CB 1.312 31.155 29.700 0.238 0.000 1.130 20 E HN -0.002 nan 8.360 nan 0.000 0.394 21 L N 4.782 126.189 121.223 0.307 0.000 2.294 21 L HA 0.423 4.767 4.340 0.006 0.000 0.283 21 L C -2.598 174.489 176.870 0.361 0.000 1.015 21 L CA -2.003 52.980 54.840 0.237 0.000 0.831 21 L CB 1.068 43.227 42.059 0.168 0.000 1.217 21 L HN 0.296 nan 8.230 nan 0.000 0.420 22 P HA 0.255 nan 4.420 nan 0.000 0.271 22 P C -1.119 176.305 177.300 0.208 0.000 1.220 22 P CA 0.164 63.357 63.100 0.154 0.000 0.768 22 P CB 0.664 32.380 31.700 0.025 0.000 0.848 23 L N 3.129 124.524 121.223 0.286 0.000 2.341 23 L HA 0.561 4.904 4.340 0.006 0.000 0.267 23 L C 0.527 177.496 176.870 0.164 0.000 1.009 23 L CA -1.028 53.950 54.840 0.230 0.000 0.819 23 L CB 1.665 43.906 42.059 0.303 0.000 1.323 23 L HN 0.143 nan 8.230 nan 0.000 0.425 24 K N 0.971 121.434 120.400 0.106 0.000 2.211 24 K HA 0.414 4.737 4.320 0.006 0.000 0.237 24 K C -0.734 175.904 176.600 0.064 0.000 1.002 24 K CA -0.915 55.416 56.287 0.073 0.000 0.885 24 K CB 1.485 34.009 32.500 0.040 0.000 1.136 24 K HN 0.378 nan 8.250 nan 0.000 0.448 25 K N -0.119 120.300 120.400 0.031 0.000 2.326 25 K HA 0.175 4.498 4.320 0.006 0.000 0.275 25 K C 0.627 177.230 176.600 0.004 0.000 1.018 25 K CA 1.160 57.450 56.287 0.004 0.000 0.962 25 K CB 0.171 32.646 32.500 -0.040 0.000 0.953 25 K HN 0.733 nan 8.250 nan 0.000 0.475 26 G N 2.730 111.534 108.800 0.007 0.000 2.199 26 G HA2 -0.219 3.744 3.960 0.006 0.000 0.254 26 G HA3 -0.219 3.744 3.960 0.006 0.000 0.254 26 G C -0.248 174.647 174.900 -0.008 0.000 0.982 26 G CA 0.196 45.301 45.100 0.007 0.000 0.632 26 G HN 0.713 nan 8.290 nan 0.000 0.529 27 D N 0.215 120.615 120.400 -0.000 0.000 2.400 27 D HA 0.532 5.175 4.640 0.006 0.000 0.238 27 D C 0.804 177.065 176.300 -0.065 0.000 1.157 27 D CA 0.463 54.449 54.000 -0.023 0.000 0.889 27 D CB 0.708 41.520 40.800 0.020 0.000 1.199 27 D HN 0.371 nan 8.370 nan 0.000 0.436 28 I N 1.330 121.815 120.570 -0.141 0.000 2.498 28 I HA 0.395 4.568 4.170 0.006 0.000 0.290 28 I C -0.278 175.698 176.117 -0.234 0.000 1.032 28 I CA -0.881 60.270 61.300 -0.247 0.000 1.073 28 I CB 1.742 39.447 38.000 -0.491 0.000 1.251 28 I HN 0.094 nan 8.210 nan 0.000 0.426 29 V N 1.648 121.444 119.914 -0.197 0.000 3.181 29 V HA 0.616 4.739 4.120 0.006 0.000 0.308 29 V C -1.049 174.928 176.094 -0.195 0.000 1.214 29 V CA -0.875 61.315 62.300 -0.184 0.000 1.053 29 V CB 2.088 33.901 31.823 -0.016 0.000 1.069 29 V HN 0.412 nan 8.190 nan 0.000 0.441 30 F N 1.006 120.990 119.950 0.057 0.000 2.378 30 F HA 0.744 5.276 4.527 0.008 0.000 0.325 30 F C 0.383 176.213 175.800 0.049 0.000 1.097 30 F CA -0.998 57.054 58.000 0.085 0.000 1.079 30 F CB 1.346 40.368 39.000 0.038 0.000 1.240 30 F HN 0.325 nan 8.300 nan 0.000 0.519 31 I N 1.395 122.135 120.570 0.282 0.000 2.478 31 I HA 0.150 4.324 4.170 0.006 0.000 0.287 31 I C 0.314 176.452 176.117 0.034 0.000 1.042 31 I CA -0.228 61.092 61.300 0.034 0.000 1.067 31 I CB 2.147 39.989 38.000 -0.264 0.000 1.233 31 I HN 0.723 nan 8.210 nan 0.000 0.431 32 S N 6.130 121.811 115.700 -0.032 0.000 2.468 32 S HA 0.279 4.752 4.470 0.006 0.000 0.226 32 S C 0.791 175.367 174.600 -0.040 0.000 1.051 32 S CA -0.065 58.112 58.200 -0.037 0.000 0.943 32 S CB 0.410 63.566 63.200 -0.074 0.000 0.810 32 S HN 0.663 nan 8.310 nan 0.000 0.509 33 R N 1.095 121.553 120.500 -0.070 0.000 2.621 33 R HA 0.559 4.903 4.340 0.006 0.000 0.284 33 R C -1.896 174.434 176.300 0.050 0.000 0.998 33 R CA -0.625 55.474 56.100 -0.003 0.000 0.895 33 R CB 1.501 31.813 30.300 0.020 0.000 1.195 33 R HN 0.279 nan 8.270 nan 0.000 0.450 34 D N 1.944 122.391 120.400 0.078 0.000 2.248 34 D HA 0.271 4.915 4.640 0.006 0.000 0.246 34 D C -0.390 176.001 176.300 0.153 0.000 1.027 34 D CA -0.418 53.646 54.000 0.107 0.000 0.853 34 D CB 2.355 43.169 40.800 0.023 0.000 1.243 34 D HN 0.329 nan 8.370 nan 0.000 0.462 35 E N 0.900 121.207 120.200 0.179 0.000 2.263 35 E HA 0.252 4.606 4.350 0.006 0.000 0.264 35 E C -1.596 175.031 176.600 0.045 0.000 0.923 35 E CA -1.743 54.722 56.400 0.109 0.000 0.802 35 E CB 2.532 32.277 29.700 0.076 0.000 1.228 35 E HN 0.118 nan 8.360 nan 0.000 0.417 36 P HA -0.126 nan 4.420 nan 0.000 0.223 36 P C 1.238 178.526 177.300 -0.020 0.000 1.151 36 P CA 0.946 64.043 63.100 -0.005 0.000 0.787 36 P CB 0.154 31.852 31.700 -0.004 0.000 0.788 37 S N -0.395 115.302 115.700 -0.004 0.000 2.420 37 S HA -0.041 4.432 4.470 0.006 0.000 0.237 37 S C 1.749 176.306 174.600 -0.072 0.000 1.023 37 S CA 1.457 59.667 58.200 0.017 0.000 0.991 37 S CB -1.529 61.740 63.200 0.116 0.000 0.792 37 S HN 0.370 nan 8.310 nan 0.000 0.488 38 G N -1.022 107.708 108.800 -0.117 0.000 2.159 38 G HA2 -0.148 3.816 3.960 0.006 0.000 0.170 38 G HA3 -0.148 3.816 3.960 0.006 0.000 0.170 38 G C -0.384 174.270 174.900 -0.410 0.000 1.007 38 G CA -0.379 44.547 45.100 -0.290 0.000 0.672 38 G HN 0.455 nan 8.290 nan 0.000 0.507 39 W N 0.603 121.834 121.300 -0.115 0.000 2.627 39 W HA 0.759 5.422 4.660 0.005 0.000 0.339 39 W C 0.295 176.926 176.519 0.187 0.000 1.058 39 W CA -0.775 56.549 57.345 -0.036 0.000 1.223 39 W CB 2.157 31.511 29.460 -0.178 0.000 1.389 39 W HN 0.102 nan 8.180 nan 0.000 0.541 40 S N 2.131 118.130 115.700 0.498 0.000 2.502 40 S HA 0.428 4.901 4.470 0.006 0.000 0.304 40 S C -1.315 173.395 174.600 0.183 0.000 1.097 40 S CA -0.705 57.670 58.200 0.293 0.000 1.045 40 S CB 0.929 64.131 63.200 0.004 0.000 1.019 40 S HN 0.362 nan 8.310 nan 0.000 0.481 41 L N 4.397 125.482 121.223 -0.229 0.000 2.342 41 L HA 0.613 4.956 4.340 0.006 0.000 0.285 41 L C 0.105 176.792 176.870 -0.305 0.000 1.095 41 L CA 0.177 54.612 54.840 -0.675 0.000 0.843 41 L CB -0.246 41.176 42.059 -1.062 0.000 1.201 41 L HN 0.715 nan 8.230 nan 0.000 0.445 42 A N 5.447 128.150 122.820 -0.195 0.000 2.312 42 A HA 0.702 5.026 4.320 0.006 0.000 0.328 42 A C -0.501 177.061 177.584 -0.036 0.000 1.158 42 A CA -0.702 51.298 52.037 -0.061 0.000 0.821 42 A CB 0.789 19.789 19.000 -0.000 0.000 1.170 42 A HN 0.656 nan 8.150 nan 0.000 0.490 43 K N 1.996 122.427 120.400 0.051 0.000 2.378 43 K HA 0.587 4.911 4.320 0.006 0.000 0.252 43 K C -0.818 175.853 176.600 0.119 0.000 0.931 43 K CA -0.591 55.748 56.287 0.086 0.000 0.794 43 K CB 1.213 33.789 32.500 0.128 0.000 1.181 43 K HN 0.744 nan 8.250 nan 0.000 0.425 44 L N 4.497 125.765 121.223 0.076 0.000 2.479 44 L HA 0.009 4.352 4.340 0.006 0.000 0.270 44 L C 1.638 178.559 176.870 0.086 0.000 1.236 44 L CA -0.038 54.826 54.840 0.039 0.000 0.823 44 L CB 0.229 42.304 42.059 0.027 0.000 1.098 44 L HN 0.723 nan 8.230 nan 0.000 0.500 45 L N 0.548 121.753 121.223 -0.029 0.000 2.141 45 L HA -0.167 4.176 4.340 0.006 0.000 0.209 45 L C 1.854 178.824 176.870 0.167 0.000 1.094 45 L CA 0.970 55.810 54.840 -0.001 0.000 0.763 45 L CB -0.493 41.465 42.059 -0.167 0.000 0.908 45 L HN 0.808 nan 8.230 nan 0.000 0.437 46 D N -0.402 120.049 120.400 0.084 0.000 2.349 46 D HA -0.016 4.628 4.640 0.006 0.000 0.224 46 D C 1.469 177.816 176.300 0.078 0.000 1.029 46 D CA 0.816 54.862 54.000 0.076 0.000 0.879 46 D CB -0.006 40.817 40.800 0.039 0.000 0.906 46 D HN 0.264 nan 8.370 nan 0.000 0.528 47 G N 0.201 109.062 108.800 0.102 0.000 2.148 47 G HA2 -0.362 3.601 3.960 0.006 0.000 0.254 47 G HA3 -0.362 3.601 3.960 0.006 0.000 0.254 47 G C 1.140 176.064 174.900 0.040 0.000 0.981 47 G CA 0.960 46.105 45.100 0.074 0.000 0.670 47 G HN 0.662 nan 8.290 nan 0.000 0.528 48 S N -1.195 114.527 115.700 0.037 0.000 2.436 48 S HA 0.299 4.773 4.470 0.006 0.000 0.228 48 S C 0.875 175.486 174.600 0.018 0.000 1.014 48 S CA 1.280 59.494 58.200 0.023 0.000 0.950 48 S CB 0.431 63.643 63.200 0.021 0.000 0.784 48 S HN 0.576 nan 8.310 nan 0.000 0.504 49 K N 0.577 120.990 120.400 0.022 0.000 2.464 49 K HA 0.501 4.824 4.320 0.006 0.000 0.253 49 K C -1.486 175.120 176.600 0.010 0.000 0.933 49 K CA -0.373 55.924 56.287 0.016 0.000 0.801 49 K CB 2.511 35.025 32.500 0.023 0.000 1.271 49 K HN 0.242 nan 8.250 nan 0.000 0.430 50 E N 1.067 121.260 120.200 -0.012 0.000 2.256 50 E HA 0.646 4.999 4.350 0.006 0.000 0.268 50 E C -1.195 175.362 176.600 -0.071 0.000 0.877 50 E CA -0.776 55.594 56.400 -0.051 0.000 0.757 50 E CB 1.841 31.495 29.700 -0.078 0.000 1.183 50 E HN 0.790 nan 8.360 nan 0.000 0.418 51 G N 2.934 111.672 108.800 -0.104 0.000 2.519 51 G HA2 0.263 4.227 3.960 0.006 0.000 0.292 51 G HA3 0.263 4.227 3.960 0.006 0.000 0.292 51 G C -1.880 172.982 174.900 -0.062 0.000 1.507 51 G CA -1.023 44.029 45.100 -0.081 0.000 0.806 51 G HN 0.423 nan 8.290 nan 0.000 0.523 52 W N 0.186 121.496 121.300 0.018 0.000 2.202 52 W HA 0.510 5.174 4.660 0.007 0.000 0.332 52 W C 0.736 177.348 176.519 0.156 0.000 1.263 52 W CA 0.121 57.486 57.345 0.033 0.000 1.223 52 W CB 1.564 30.925 29.460 -0.165 0.000 1.128 52 W HN 0.540 nan 8.180 nan 0.000 0.573 53 V N 0.631 120.829 119.914 0.473 0.000 3.078 53 V HA 0.640 4.763 4.120 0.006 0.000 0.311 53 V C -2.821 173.243 176.094 -0.050 0.000 1.138 53 V CA -3.582 58.778 62.300 0.100 0.000 1.007 53 V CB 1.881 33.704 31.823 -0.000 0.000 1.045 53 V HN 0.284 nan 8.190 nan 0.000 0.432 54 P HA 0.235 nan 4.420 nan 0.000 0.265 54 P C 0.901 177.888 177.300 -0.521 0.000 1.222 54 P CA 0.393 62.911 63.100 -0.971 0.000 0.767 54 P CB 0.631 31.465 31.700 -1.443 0.000 0.801 55 T N 2.713 117.044 114.554 -0.373 0.000 2.778 55 T HA -0.244 4.110 4.350 0.006 0.000 0.269 55 T C 1.786 176.391 174.700 -0.158 0.000 1.050 55 T CA 2.056 64.033 62.100 -0.205 0.000 1.137 55 T CB -0.411 68.361 68.868 -0.161 0.000 0.860 55 T HN 0.431 nan 8.240 nan 0.000 0.468 56 A N 0.393 123.063 122.820 -0.251 0.000 2.019 56 A HA -0.075 4.248 4.320 0.006 0.000 0.219 56 A C 1.756 179.415 177.584 0.124 0.000 1.164 56 A CA 1.116 53.081 52.037 -0.120 0.000 0.644 56 A CB -0.688 18.167 19.000 -0.241 0.000 0.805 56 A HN 0.542 nan 8.150 nan 0.000 0.449 57 Y N -0.833 119.438 120.300 -0.049 0.000 2.546 57 Y HA 0.217 4.770 4.550 0.006 0.000 0.287 57 Y C 0.771 176.761 175.900 0.149 0.000 1.158 57 Y CA -0.295 57.879 58.100 0.123 0.000 1.307 57 Y CB -0.239 38.277 38.460 0.093 0.000 1.036 57 Y HN 0.182 nan 8.280 nan 0.000 0.532 58 M N 0.298 120.038 119.600 0.234 0.000 2.149 58 M HA 0.280 4.763 4.480 0.006 0.000 0.342 58 M C 0.071 176.565 176.300 0.324 0.000 1.068 58 M CA 0.045 55.484 55.300 0.231 0.000 0.991 58 M CB 1.447 34.087 32.600 0.067 0.000 1.596 58 M HN -0.086 nan 8.290 nan 0.000 0.439 59 T N 4.460 119.233 114.554 0.365 0.000 2.861 59 T HA 0.611 4.965 4.350 0.006 0.000 0.287 59 T C -2.682 172.137 174.700 0.198 0.000 1.003 59 T CA -1.745 60.529 62.100 0.290 0.000 0.977 59 T CB 1.703 70.669 68.868 0.163 0.000 0.996 59 T HN 0.279 nan 8.240 nan 0.000 0.448 60 P HA 0.034 nan 4.420 nan 0.000 0.263 60 P C -1.354 175.868 177.300 -0.131 0.000 1.175 60 P CA 0.027 62.917 63.100 -0.349 0.000 0.761 60 P CB -0.046 31.509 31.700 -0.242 0.000 0.794 61 Y N 4.388 124.519 120.300 -0.283 0.000 2.304 61 Y HA 0.366 4.914 4.550 -0.003 0.000 0.328 61 Y C 0.061 175.887 175.900 -0.122 0.000 1.123 61 Y CA 0.029 58.037 58.100 -0.153 0.000 1.218 61 Y CB 0.863 39.239 38.460 -0.140 0.000 1.207 61 Y HN 0.238 nan 8.280 nan 0.000 0.495 62 K N 5.982 125.920 120.400 -0.769 0.000 2.523 62 K HA 0.338 4.662 4.320 0.006 0.000 0.257 62 K C -1.839 174.324 176.600 -0.729 0.000 0.932 62 K CA -0.918 54.965 56.287 -0.674 0.000 0.812 62 K CB 2.577 34.893 32.500 -0.308 0.000 1.326 62 K HN 0.787 nan 8.250 nan 0.000 0.433 63 D N -0.019 120.064 120.400 -0.528 0.000 2.570 63 D HA 0.140 4.783 4.640 0.006 0.000 0.244 63 D C 0.283 176.483 176.300 -0.167 0.000 1.178 63 D CA -0.576 53.254 54.000 -0.284 0.000 0.881 63 D CB 1.230 41.908 40.800 -0.203 0.000 1.453 63 D HN 0.331 nan 8.370 nan 0.000 0.447 64 T N -0.057 114.434 114.554 -0.105 0.000 3.077 64 T HA -0.087 4.266 4.350 0.006 0.000 0.269 64 T C 1.516 176.182 174.700 -0.057 0.000 1.146 64 T CA 0.957 63.014 62.100 -0.071 0.000 1.091 64 T CB -0.112 68.727 68.868 -0.049 0.000 0.892 64 T HN 0.319 nan 8.240 nan 0.000 0.533 65 R N 1.023 121.489 120.500 -0.058 0.000 2.127 65 R HA 0.134 4.478 4.340 0.006 0.000 0.217 65 R C 2.039 178.315 176.300 -0.041 0.000 1.074 65 R CA 0.547 56.625 56.100 -0.037 0.000 0.991 65 R CB -0.122 30.167 30.300 -0.019 0.000 0.895 65 R HN 0.279 nan 8.270 nan 0.000 0.450 66 N N 0.677 119.337 118.700 -0.067 0.000 2.309 66 N HA -0.094 4.650 4.740 0.006 0.000 0.182 66 N C 1.245 176.722 175.510 -0.054 0.000 1.018 66 N CA 1.576 54.588 53.050 -0.063 0.000 0.876 66 N CB -0.185 38.240 38.487 -0.104 0.000 0.972 66 N HN 0.281 nan 8.380 nan 0.000 0.434 67 T N -1.479 113.041 114.554 -0.058 0.000 3.366 67 T HA 0.296 4.650 4.350 0.006 0.000 0.249 67 T C 0.302 174.982 174.700 -0.034 0.000 1.028 67 T CA -0.387 61.684 62.100 -0.048 0.000 0.938 67 T CB -0.752 68.084 68.868 -0.054 0.000 1.046 67 T HN -0.234 nan 8.240 nan 0.000 0.587 68 V N 1.570 121.467 119.914 -0.028 0.000 2.628 68 V HA 0.527 4.650 4.120 0.006 0.000 0.306 68 V C -2.318 173.766 176.094 -0.016 0.000 1.045 68 V CA -2.542 59.747 62.300 -0.020 0.000 0.905 68 V CB 1.687 33.501 31.823 -0.016 0.000 0.997 68 V HN 0.174 nan 8.190 nan 0.000 0.436 69 P HA 0.249 nan 4.420 nan 0.000 0.260 69 P C -0.099 177.198 177.300 -0.006 0.000 1.651 69 P CA 0.047 63.142 63.100 -0.010 0.000 1.139 69 P CB 0.583 32.278 31.700 -0.008 0.000 1.756 70 V N 0.000 119.911 119.914 -0.005 0.000 0.000 70 V HA 0.000 4.124 4.120 0.006 0.000 0.000 70 V CA 0.000 62.299 62.300 -0.001 0.000 0.000 70 V CB 0.000 31.824 31.823 0.001 0.000 0.000 70 V HN 0.000 nan 8.190 nan 0.000 0.000