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 1tef_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGDDG SLAFLPGDFS VASGEEIVFc NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGEcY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.945 176.094 -0.248 0.000 1.182 1 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 1 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 2 E N 2.977 123.022 120.200 -0.259 0.000 2.191 2 E HA 0.777 5.126 4.350 -0.002 0.000 0.274 2 E C -1.636 174.737 176.600 -0.378 0.000 0.948 2 E CA -0.578 55.655 56.400 -0.277 0.000 0.802 2 E CB 2.115 31.715 29.700 -0.168 0.000 1.137 2 E HN 0.577 nan 8.360 nan 0.000 0.397 3 V N 5.295 124.968 119.914 -0.402 0.000 2.487 3 V HA 0.309 4.427 4.120 -0.002 0.000 0.298 3 V C -0.156 175.899 176.094 -0.065 0.000 1.028 3 V CA -0.796 61.318 62.300 -0.309 0.000 0.860 3 V CB 1.435 32.997 31.823 -0.436 0.000 0.991 3 V HN 0.679 nan 8.190 nan 0.000 0.427 4 L N 5.311 126.527 121.223 -0.013 0.000 2.326 4 L HA 0.491 4.830 4.340 -0.002 0.000 0.278 4 L C -0.488 176.389 176.870 0.012 0.000 1.092 4 L CA -0.399 54.447 54.840 0.010 0.000 0.810 4 L CB 0.997 43.054 42.059 -0.004 0.000 1.153 4 L HN 0.435 nan 8.230 nan 0.000 0.439 5 L N 3.484 124.674 121.223 -0.056 0.000 2.264 5 L HA 0.606 4.944 4.340 -0.002 0.000 0.287 5 L C 0.479 177.128 176.870 -0.367 0.000 1.039 5 L CA -0.424 54.210 54.840 -0.343 0.000 0.829 5 L CB 0.869 42.695 42.059 -0.388 0.000 1.211 5 L HN 0.871 nan 8.230 nan 0.000 0.427 6 G N 1.959 110.558 108.800 -0.335 0.000 2.895 6 G HA2 0.008 3.966 3.960 -0.002 0.000 0.686 6 G HA3 0.008 3.966 3.960 -0.002 0.000 0.686 6 G C -0.135 174.754 174.900 -0.018 0.000 1.108 6 G CA -0.593 44.443 45.100 -0.107 0.000 0.761 6 G HN 0.877 nan 8.290 nan 0.000 0.611 7 G N 0.096 108.892 108.800 -0.007 0.000 2.476 7 G HA2 0.521 4.479 3.960 -0.002 0.000 0.286 7 G HA3 0.521 4.479 3.960 -0.002 0.000 0.286 7 G C 0.743 175.654 174.900 0.017 0.000 1.177 7 G CA 0.384 45.488 45.100 0.007 0.000 0.870 7 G HN 0.602 nan 8.290 nan 0.000 0.528 8 D N 0.359 120.770 120.400 0.019 0.000 2.221 8 D HA -0.130 4.509 4.640 -0.002 0.000 0.204 8 D C 1.823 178.128 176.300 0.008 0.000 0.982 8 D CA 1.345 55.356 54.000 0.019 0.000 0.857 8 D CB 0.072 40.882 40.800 0.017 0.000 0.934 8 D HN 0.613 nan 8.370 nan 0.000 0.475 9 D N -0.470 119.932 120.400 0.003 0.000 2.352 9 D HA 0.039 4.678 4.640 -0.002 0.000 0.232 9 D C 1.517 177.810 176.300 -0.012 0.000 1.055 9 D CA 0.808 54.806 54.000 -0.003 0.000 0.891 9 D CB -0.344 40.455 40.800 -0.002 0.000 0.897 9 D HN 0.241 nan 8.370 nan 0.000 0.529 10 G N 0.362 109.153 108.800 -0.014 0.000 2.179 10 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.260 10 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.260 10 G C 0.365 175.242 174.900 -0.038 0.000 0.977 10 G CA 0.419 45.501 45.100 -0.030 0.000 0.641 10 G HN 0.820 nan 8.290 nan 0.000 0.533 11 S N -0.192 115.493 115.700 -0.025 0.000 2.562 11 S HA 0.543 5.012 4.470 -0.002 0.000 0.281 11 S C 0.494 175.067 174.600 -0.046 0.000 1.333 11 S CA -0.385 57.797 58.200 -0.029 0.000 1.052 11 S CB 1.321 64.516 63.200 -0.009 0.000 0.884 11 S HN 0.674 nan 8.310 nan 0.000 0.506 12 L N 2.703 123.888 121.223 -0.063 0.000 2.449 12 L HA 0.597 4.936 4.340 -0.002 0.000 0.255 12 L C 0.359 177.196 176.870 -0.055 0.000 1.167 12 L CA -0.267 54.518 54.840 -0.091 0.000 1.090 12 L CB -0.505 41.462 42.059 -0.154 0.000 1.385 12 L HN 0.912 nan 8.230 nan 0.000 0.411 13 A N 1.522 124.285 122.820 -0.094 0.000 2.515 13 A HA 0.774 5.092 4.320 -0.002 0.000 0.298 13 A C -1.111 176.412 177.584 -0.102 0.000 1.059 13 A CA -0.481 51.543 52.037 -0.022 0.000 0.698 13 A CB 1.009 20.037 19.000 0.046 0.000 1.289 13 A HN 0.252 nan 8.150 nan 0.000 0.404 14 F N 0.781 120.801 119.950 0.116 0.000 2.427 14 F HA 0.541 5.067 4.527 -0.002 0.000 0.352 14 F C 0.160 176.034 175.800 0.124 0.000 1.100 14 F CA 0.108 58.211 58.000 0.171 0.000 1.191 14 F CB 1.119 40.348 39.000 0.381 0.000 1.128 14 F HN 0.283 nan 8.300 nan 0.000 0.533 15 L N 6.117 127.475 121.223 0.226 0.000 2.377 15 L HA 0.405 4.744 4.340 -0.002 0.000 0.270 15 L C -2.406 174.478 176.870 0.023 0.000 0.991 15 L CA -2.048 52.859 54.840 0.112 0.000 0.851 15 L CB 1.564 43.655 42.059 0.053 0.000 1.218 15 L HN 0.361 nan 8.230 nan 0.000 0.420 16 P HA 0.144 nan 4.420 nan 0.000 0.276 16 P C 0.498 177.965 177.300 0.279 0.000 1.244 16 P CA -0.305 62.852 63.100 0.096 0.000 0.801 16 P CB 1.746 33.478 31.700 0.054 0.000 1.006 17 G N 0.142 109.123 108.800 0.303 0.000 2.683 17 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.213 17 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.213 17 G C 0.103 175.184 174.900 0.302 0.000 1.142 17 G CA 0.333 45.642 45.100 0.348 0.000 0.793 17 G HN 0.579 nan 8.290 nan 0.000 0.534 18 D N -0.479 120.120 120.400 0.333 0.000 2.763 18 D HA 0.446 5.085 4.640 -0.002 0.000 0.235 18 D C -1.278 175.219 176.300 0.327 0.000 1.334 18 D CA -0.563 53.566 54.000 0.215 0.000 0.950 18 D CB 1.645 42.500 40.800 0.092 0.000 1.433 18 D HN 0.034 nan 8.370 nan 0.000 0.580 19 F N -0.116 119.888 119.950 0.089 0.000 2.745 19 F HA 0.722 5.248 4.527 -0.003 0.000 0.316 19 F C -1.326 174.516 175.800 0.070 0.000 1.155 19 F CA -0.920 57.120 58.000 0.067 0.000 0.937 19 F CB 1.178 40.210 39.000 0.053 0.000 1.361 19 F HN -0.003 nan 8.300 nan 0.000 0.472 20 S N 0.698 116.490 115.700 0.154 0.000 2.526 20 S HA 0.856 5.325 4.470 -0.002 0.000 0.293 20 S C -0.909 173.770 174.600 0.133 0.000 1.092 20 S CA -0.482 57.746 58.200 0.047 0.000 0.980 20 S CB 1.921 65.151 63.200 0.050 0.000 1.048 20 S HN 1.215 nan 8.310 nan 0.000 0.483 21 V N -0.592 119.363 119.914 0.067 0.000 3.130 21 V HA 1.021 5.139 4.120 -0.002 0.000 0.310 21 V C -0.201 175.913 176.094 0.033 0.000 1.158 21 V CA -1.364 60.982 62.300 0.076 0.000 1.029 21 V CB 1.224 33.102 31.823 0.093 0.000 1.057 21 V HN 0.999 nan 8.190 nan 0.000 0.436 22 A N 1.401 124.236 122.820 0.025 0.000 2.340 22 A HA 0.650 4.969 4.320 -0.002 0.000 0.268 22 A C 0.630 178.216 177.584 0.003 0.000 1.100 22 A CA 0.367 52.412 52.037 0.014 0.000 0.803 22 A CB 0.567 19.573 19.000 0.010 0.000 1.043 22 A HN 1.689 nan 8.150 nan 0.000 0.488 23 S N 0.787 116.490 115.700 0.006 0.000 2.593 23 S HA 0.349 4.817 4.470 -0.002 0.000 0.300 23 S C 1.516 176.110 174.600 -0.010 0.000 1.267 23 S CA 1.424 59.624 58.200 -0.000 0.000 1.065 23 S CB -0.368 62.838 63.200 0.009 0.000 0.807 23 S HN 2.473 nan 8.310 nan 0.000 0.499 24 G N 3.052 111.839 108.800 -0.022 0.000 2.199 24 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.254 24 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.254 24 G C -0.064 174.818 174.900 -0.029 0.000 0.982 24 G CA 0.377 45.462 45.100 -0.025 0.000 0.632 24 G HN 0.844 nan 8.290 nan 0.000 0.529 25 E N 1.544 121.728 120.200 -0.027 0.000 2.289 25 E HA 0.434 4.783 4.350 -0.002 0.000 0.278 25 E C 0.940 177.516 176.600 -0.040 0.000 1.032 25 E CA -0.271 56.113 56.400 -0.026 0.000 0.854 25 E CB 0.282 29.976 29.700 -0.011 0.000 1.046 25 E HN 0.596 nan 8.360 nan 0.000 0.409 26 E N 4.300 124.470 120.200 -0.050 0.000 2.415 26 E HA 0.116 4.465 4.350 -0.002 0.000 0.262 26 E C -0.484 176.066 176.600 -0.083 0.000 1.038 26 E CA -0.020 56.338 56.400 -0.069 0.000 0.921 26 E CB 0.663 30.318 29.700 -0.074 0.000 0.950 26 E HN 0.387 nan 8.360 nan 0.000 0.438 27 I N 2.636 123.145 120.570 -0.101 0.000 2.410 27 I HA 0.227 4.396 4.170 -0.002 0.000 0.286 27 I C -1.001 174.972 176.117 -0.239 0.000 1.009 27 I CA -1.278 59.910 61.300 -0.187 0.000 1.111 27 I CB 1.876 39.800 38.000 -0.127 0.000 1.262 27 I HN 0.359 nan 8.210 nan 0.000 0.443 28 V N 6.656 126.387 119.914 -0.305 0.000 2.350 28 V HA 0.377 4.495 4.120 -0.002 0.000 0.285 28 V C -0.581 175.374 176.094 -0.232 0.000 1.014 28 V CA -0.472 61.720 62.300 -0.180 0.000 0.831 28 V CB 1.097 32.849 31.823 -0.119 0.000 1.000 28 V HN 0.395 nan 8.190 nan 0.000 0.433 29 F N 3.429 123.381 119.950 0.004 0.000 2.350 29 F HA 0.473 4.998 4.527 -0.002 0.000 0.365 29 F C 0.464 176.295 175.800 0.051 0.000 1.122 29 F CA -0.295 57.737 58.000 0.052 0.000 1.139 29 F CB 0.972 40.053 39.000 0.134 0.000 1.220 29 F HN 0.364 nan 8.300 nan 0.000 0.499 30 c N 3.432 122.122 118.600 0.150 0.000 2.379 30 c HA 0.355 4.924 4.570 -0.002 0.000 0.323 30 c C 0.143 174.278 174.090 0.075 0.000 1.262 30 c CA -1.389 54.990 56.329 0.084 0.000 1.581 30 c CB 0.612 43.135 42.510 0.022 0.000 2.221 30 c HN 0.631 nan 8.230 nan 0.000 0.497 31 N N 2.507 121.249 118.700 0.070 0.000 2.294 31 N HA -0.046 4.693 4.740 -0.002 0.000 0.263 31 N C 0.540 176.107 175.510 0.096 0.000 1.281 31 N CA 0.682 53.795 53.050 0.105 0.000 0.846 31 N CB 0.354 38.800 38.487 -0.067 0.000 1.061 31 N HN 0.808 nan 8.380 nan 0.000 0.478 32 N N 1.160 119.961 118.700 0.168 0.000 2.782 32 N HA 0.337 5.076 4.740 -0.002 0.000 0.244 32 N C -0.909 174.739 175.510 0.231 0.000 1.029 32 N CA 0.367 53.502 53.050 0.142 0.000 0.999 32 N CB 0.508 39.038 38.487 0.071 0.000 1.634 32 N HN 0.540 nan 8.380 nan 0.000 0.478 33 A N -2.073 120.906 122.820 0.265 0.000 2.602 33 A HA 0.591 4.909 4.320 -0.002 0.000 0.290 33 A C 0.377 178.130 177.584 0.282 0.000 1.114 33 A CA -0.239 51.943 52.037 0.241 0.000 0.683 33 A CB 0.573 19.635 19.000 0.103 0.000 1.281 33 A HN 0.783 nan 8.150 nan 0.000 0.416 34 G N -0.939 107.872 108.800 0.018 0.000 2.155 34 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.257 34 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.257 34 G C 0.115 174.857 174.900 -0.264 0.000 0.983 34 G CA 0.867 45.923 45.100 -0.074 0.000 0.676 34 G HN 2.062 nan 8.290 nan 0.000 0.528 35 F N 0.628 120.487 119.950 -0.151 0.000 2.406 35 F HA 0.739 5.266 4.527 -0.001 0.000 0.327 35 F C -0.909 174.768 175.800 -0.205 0.000 1.153 35 F CA -2.883 54.903 58.000 -0.356 0.000 1.218 35 F CB -0.379 38.589 39.000 -0.054 0.000 1.215 35 F HN 0.052 nan 8.300 nan 0.000 0.570 36 P HA 0.224 nan 4.420 nan 0.000 0.274 36 P C -1.131 176.008 177.300 -0.269 0.000 1.231 36 P CA 0.044 63.166 63.100 0.038 0.000 0.790 36 P CB 0.931 32.648 31.700 0.028 0.000 0.951 37 H N 0.750 119.882 119.070 0.104 0.000 2.946 37 H HA 0.418 4.973 4.556 -0.002 0.000 0.365 37 H C 0.125 175.425 175.328 -0.047 0.000 1.197 37 H CA -0.365 55.687 56.048 0.008 0.000 1.131 37 H CB 2.306 32.088 29.762 0.033 0.000 1.849 37 H HN 0.553 nan 8.280 nan 0.000 0.555 38 N N -0.753 117.976 118.700 0.049 0.000 3.157 38 N HA 0.405 5.143 4.740 -0.002 0.000 0.291 38 N C -1.673 173.762 175.510 -0.126 0.000 1.515 38 N CA -0.758 52.246 53.050 -0.077 0.000 0.807 38 N CB 1.316 39.722 38.487 -0.134 0.000 1.672 38 N HN 0.214 nan 8.380 nan 0.000 0.592 39 V N 0.144 119.852 119.914 -0.343 0.000 2.488 39 V HA 0.545 4.664 4.120 -0.002 0.000 0.293 39 V C -0.978 174.760 176.094 -0.595 0.000 1.027 39 V CA -0.676 61.309 62.300 -0.526 0.000 0.862 39 V CB 1.336 32.642 31.823 -0.861 0.000 1.008 39 V HN 0.564 nan 8.190 nan 0.000 0.428 40 V N 5.164 124.694 119.914 -0.640 0.000 2.531 40 V HA 0.548 4.667 4.120 -0.002 0.000 0.301 40 V C -0.661 174.989 176.094 -0.740 0.000 1.034 40 V CA -0.616 61.310 62.300 -0.623 0.000 0.865 40 V CB 1.929 33.337 31.823 -0.690 0.000 0.995 40 V HN 0.644 nan 8.190 nan 0.000 0.424 41 F N 2.160 121.980 119.950 -0.216 0.000 2.384 41 F HA 0.358 4.884 4.527 -0.001 0.000 0.338 41 F C 0.756 176.550 175.800 -0.011 0.000 1.103 41 F CA -0.302 57.676 58.000 -0.037 0.000 1.157 41 F CB 0.822 39.882 39.000 0.100 0.000 1.167 41 F HN 0.446 nan 8.300 nan 0.000 0.529 42 D N 3.186 123.743 120.400 0.262 0.000 2.352 42 D HA -0.007 4.632 4.640 -0.002 0.000 0.245 42 D C 1.139 177.558 176.300 0.198 0.000 1.224 42 D CA -0.058 54.108 54.000 0.275 0.000 0.879 42 D CB 0.635 41.604 40.800 0.282 0.000 1.057 42 D HN 0.783 nan 8.370 nan 0.000 0.491 43 E N 2.470 122.766 120.200 0.160 0.000 2.267 43 E HA -0.221 4.128 4.350 -0.002 0.000 0.197 43 E C 0.072 176.711 176.600 0.064 0.000 0.998 43 E CA 0.944 57.406 56.400 0.102 0.000 0.830 43 E CB 0.137 29.888 29.700 0.085 0.000 0.751 43 E HN 0.335 nan 8.360 nan 0.000 0.491 44 D N 0.600 121.041 120.400 0.069 0.000 2.339 44 D HA 0.031 4.669 4.640 -0.002 0.000 0.217 44 D C 0.212 176.526 176.300 0.024 0.000 1.050 44 D CA 0.400 54.423 54.000 0.037 0.000 0.856 44 D CB 0.415 41.236 40.800 0.036 0.000 0.922 44 D HN 0.152 nan 8.370 nan 0.000 0.518 45 E N 0.854 121.078 120.200 0.040 0.000 4.170 45 E HA 0.226 4.574 4.350 -0.002 0.000 0.215 45 E C 0.170 176.769 176.600 -0.001 0.000 1.119 45 E CA -0.179 56.232 56.400 0.019 0.000 1.396 45 E CB 0.904 30.628 29.700 0.041 0.000 1.182 45 E HN 0.372 nan 8.360 nan 0.000 0.438 46 I N -3.307 117.219 120.570 -0.074 0.000 3.042 46 I HA 0.712 4.881 4.170 -0.002 0.000 0.310 46 I C -2.597 173.326 176.117 -0.323 0.000 1.117 46 I CA -2.914 58.221 61.300 -0.275 0.000 1.003 46 I CB 1.695 39.565 38.000 -0.217 0.000 1.228 46 I HN -0.281 nan 8.210 nan 0.000 0.443 47 P HA 0.048 nan 4.420 nan 0.000 0.270 47 P C -0.220 176.969 177.300 -0.185 0.000 1.223 47 P CA -0.080 62.830 63.100 -0.317 0.000 0.785 47 P CB 0.525 32.011 31.700 -0.356 0.000 0.923 48 S N 1.089 116.719 115.700 -0.117 0.000 2.558 48 S HA 0.259 4.728 4.470 -0.002 0.000 0.293 48 S C 1.529 176.092 174.600 -0.061 0.000 1.292 48 S CA 1.036 59.193 58.200 -0.072 0.000 1.063 48 S CB -1.203 61.966 63.200 -0.051 0.000 0.831 48 S HN 0.906 nan 8.310 nan 0.000 0.499 49 G N 2.787 111.560 108.800 -0.044 0.000 2.234 49 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 49 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 49 G C 0.174 175.058 174.900 -0.027 0.000 0.987 49 G CA 0.136 45.218 45.100 -0.029 0.000 0.625 49 G HN 1.094 nan 8.290 nan 0.000 0.532 50 V N 1.614 121.501 119.914 -0.044 0.000 2.614 50 V HA 0.452 4.571 4.120 -0.002 0.000 0.291 50 V C 0.279 176.364 176.094 -0.015 0.000 1.049 50 V CA -0.073 62.210 62.300 -0.029 0.000 1.038 50 V CB 1.747 33.540 31.823 -0.050 0.000 0.980 50 V HN 0.345 nan 8.190 nan 0.000 0.481 51 D N 3.538 123.938 120.400 -0.001 0.000 2.396 51 D HA 0.428 5.067 4.640 -0.002 0.000 0.225 51 D C 0.868 177.181 176.300 0.021 0.000 1.121 51 D CA 0.028 54.034 54.000 0.010 0.000 0.853 51 D CB 1.695 42.502 40.800 0.012 0.000 1.043 51 D HN 0.559 nan 8.370 nan 0.000 0.500 52 A N 3.960 126.803 122.820 0.039 0.000 1.986 52 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 52 A C 2.067 179.701 177.584 0.083 0.000 1.171 52 A CA 1.917 54.000 52.037 0.077 0.000 0.640 52 A CB -0.467 18.597 19.000 0.107 0.000 0.811 52 A HN 0.635 nan 8.150 nan 0.000 0.451 53 A N -0.387 122.469 122.820 0.060 0.000 1.969 53 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 53 A C 2.058 179.678 177.584 0.060 0.000 1.169 53 A CA 1.647 53.717 52.037 0.055 0.000 0.635 53 A CB -0.326 18.698 19.000 0.040 0.000 0.810 53 A HN 0.569 nan 8.150 nan 0.000 0.445 54 K N -0.327 120.102 120.400 0.048 0.000 2.217 54 K HA 0.039 4.358 4.320 -0.002 0.000 0.202 54 K C 1.568 178.208 176.600 0.066 0.000 1.051 54 K CA 1.454 57.769 56.287 0.046 0.000 0.952 54 K CB -0.201 32.313 32.500 0.024 0.000 0.736 54 K HN 0.811 nan 8.250 nan 0.000 0.453 55 I N -3.257 117.349 120.570 0.061 0.000 4.070 55 I HA 0.150 4.318 4.170 -0.002 0.000 0.328 55 I C 0.072 176.386 176.117 0.328 0.000 1.298 55 I CA -0.296 61.047 61.300 0.072 0.000 1.173 55 I CB 0.709 38.566 38.000 -0.237 0.000 1.051 55 I HN -0.236 nan 8.210 nan 0.000 0.409 56 S N 1.680 117.546 115.700 0.278 0.000 2.608 56 S HA 0.577 5.046 4.470 -0.002 0.000 0.291 56 S C -0.079 174.501 174.600 -0.034 0.000 1.146 56 S CA -0.620 57.702 58.200 0.204 0.000 1.043 56 S CB 1.658 64.937 63.200 0.132 0.000 1.037 56 S HN 0.157 nan 8.310 nan 0.000 0.520 57 M N 1.962 121.355 119.600 -0.345 0.000 2.243 57 M HA 0.142 4.621 4.480 -0.002 0.000 0.341 57 M C 0.858 177.059 176.300 -0.165 0.000 1.130 57 M CA 0.042 55.131 55.300 -0.352 0.000 1.162 57 M CB 0.522 32.802 32.600 -0.532 0.000 1.497 57 M HN 0.626 nan 8.290 nan 0.000 0.456 58 S N 1.118 116.758 115.700 -0.100 0.000 2.568 58 S HA -0.014 4.455 4.470 -0.002 0.000 0.282 58 S C 1.213 175.777 174.600 -0.060 0.000 1.338 58 S CA -0.367 57.801 58.200 -0.053 0.000 1.045 58 S CB 0.515 63.697 63.200 -0.030 0.000 0.873 58 S HN 0.696 nan 8.310 nan 0.000 0.516 59 E N 3.031 123.216 120.200 -0.024 0.000 2.118 59 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 59 E C 1.470 178.061 176.600 -0.015 0.000 0.992 59 E CA 1.578 57.976 56.400 -0.003 0.000 0.804 59 E CB -0.088 29.635 29.700 0.038 0.000 0.741 59 E HN 0.716 nan 8.360 nan 0.000 0.458 60 E N 0.696 120.885 120.200 -0.017 0.000 2.371 60 E HA 0.000 4.349 4.350 -0.002 0.000 0.194 60 E C -0.084 176.497 176.600 -0.030 0.000 1.012 60 E CA 0.252 56.640 56.400 -0.019 0.000 0.860 60 E CB 0.113 29.806 29.700 -0.011 0.000 0.811 60 E HN 0.103 nan 8.360 nan 0.000 0.502 61 D N 0.378 120.752 120.400 -0.043 0.000 2.304 61 D HA 0.271 4.909 4.640 -0.002 0.000 0.250 61 D C -0.225 176.037 176.300 -0.064 0.000 1.107 61 D CA 0.089 54.059 54.000 -0.049 0.000 0.885 61 D CB 0.917 41.682 40.800 -0.059 0.000 1.192 61 D HN -0.023 nan 8.370 nan 0.000 0.436 62 L N 1.184 122.381 121.223 -0.043 0.000 2.333 62 L HA 0.439 4.778 4.340 -0.002 0.000 0.263 62 L C -0.345 176.516 176.870 -0.014 0.000 1.014 62 L CA -1.045 53.774 54.840 -0.035 0.000 0.820 62 L CB 1.729 43.773 42.059 -0.026 0.000 1.352 62 L HN 0.077 nan 8.230 nan 0.000 0.421 63 L N 2.411 123.637 121.223 0.005 0.000 2.312 63 L HA 0.295 4.634 4.340 -0.002 0.000 0.287 63 L C 0.704 177.580 176.870 0.011 0.000 1.091 63 L CA -0.194 54.652 54.840 0.010 0.000 0.846 63 L CB 0.203 42.284 42.059 0.037 0.000 1.219 63 L HN 0.597 nan 8.230 nan 0.000 0.439 64 N N 1.975 120.675 118.700 -0.001 0.000 2.325 64 N HA 0.126 4.864 4.740 -0.002 0.000 0.182 64 N C 0.374 175.892 175.510 0.012 0.000 1.088 64 N CA 0.103 53.186 53.050 0.056 0.000 0.879 64 N CB 0.941 39.455 38.487 0.045 0.000 0.983 64 N HN 0.617 nan 8.380 nan 0.000 0.471 65 A N 1.595 124.310 122.820 -0.176 0.000 2.325 65 A HA 0.615 4.934 4.320 -0.002 0.000 0.333 65 A C -2.494 174.674 177.584 -0.692 0.000 1.155 65 A CA -1.557 50.322 52.037 -0.263 0.000 0.814 65 A CB 0.790 19.709 19.000 -0.135 0.000 1.206 65 A HN -0.153 nan 8.150 nan 0.000 0.482 66 P HA 0.203 nan 4.420 nan 0.000 0.264 66 P C 1.036 178.131 177.300 -0.342 0.000 1.183 66 P CA 1.985 64.708 63.100 -0.629 0.000 0.763 66 P CB 0.536 32.167 31.700 -0.114 0.000 0.807 67 G N 1.437 110.071 108.800 -0.277 0.000 2.184 67 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.264 67 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.264 67 G C 0.199 175.030 174.900 -0.115 0.000 0.975 67 G CA 0.168 45.187 45.100 -0.134 0.000 0.642 67 G HN 0.642 nan 8.290 nan 0.000 0.536 68 E N 0.011 120.111 120.200 -0.166 0.000 2.354 68 E HA 0.491 4.839 4.350 -0.002 0.000 0.269 68 E C 0.345 176.938 176.600 -0.011 0.000 1.036 68 E CA -0.216 56.135 56.400 -0.083 0.000 0.876 68 E CB 0.391 30.032 29.700 -0.098 0.000 1.009 68 E HN 0.372 nan 8.360 nan 0.000 0.416 69 c N 3.210 121.834 118.600 0.039 0.000 2.848 69 c HA 0.450 5.019 4.570 -0.002 0.000 0.317 69 c C -1.070 173.131 174.090 0.185 0.000 1.260 69 c CA -0.950 55.444 56.329 0.108 0.000 1.656 69 c CB 0.673 43.222 42.510 0.066 0.000 2.174 69 c HN 0.776 nan 8.230 nan 0.000 0.479 70 Y N 1.666 122.031 120.300 0.108 0.000 2.350 70 Y HA 0.555 5.104 4.550 -0.002 0.000 0.338 70 Y C -0.202 175.809 175.900 0.185 0.000 0.961 70 Y CA -0.523 57.644 58.100 0.111 0.000 1.100 70 Y CB 0.701 39.205 38.460 0.073 0.000 1.179 70 Y HN 0.737 nan 8.280 nan 0.000 0.454 71 K N 6.137 126.280 120.400 -0.430 0.000 2.274 71 K HA 0.725 5.044 4.320 -0.002 0.000 0.262 71 K C -2.165 174.100 176.600 -0.559 0.000 0.961 71 K CA -0.764 55.316 56.287 -0.344 0.000 0.833 71 K CB 1.576 33.968 32.500 -0.179 0.000 1.102 71 K HN 0.589 nan 8.250 nan 0.000 0.436 72 V N 3.191 122.914 119.914 -0.318 0.000 2.841 72 V HA 0.481 4.600 4.120 -0.002 0.000 0.310 72 V C -1.385 174.650 176.094 -0.098 0.000 1.090 72 V CA -0.333 61.843 62.300 -0.208 0.000 0.930 72 V CB 2.517 34.300 31.823 -0.067 0.000 1.014 72 V HN 0.907 nan 8.190 nan 0.000 0.425 73 T N 7.635 122.131 114.554 -0.098 0.000 2.770 73 T HA 0.589 4.938 4.350 -0.002 0.000 0.283 73 T C -0.507 174.128 174.700 -0.109 0.000 0.988 73 T CA -0.187 61.860 62.100 -0.088 0.000 0.957 73 T CB 0.757 69.584 68.868 -0.069 0.000 0.930 73 T HN 0.508 nan 8.240 nan 0.000 0.443 74 L N 2.984 124.118 121.223 -0.148 0.000 2.322 74 L HA 0.515 4.854 4.340 -0.002 0.000 0.279 74 L C 1.560 178.377 176.870 -0.089 0.000 1.036 74 L CA -0.678 54.042 54.840 -0.199 0.000 0.807 74 L CB 1.570 43.344 42.059 -0.475 0.000 1.226 74 L HN 0.792 nan 8.230 nan 0.000 0.433 75 T N -3.010 111.528 114.554 -0.027 0.000 3.098 75 T HA 0.145 4.494 4.350 -0.002 0.000 0.246 75 T C 0.575 175.305 174.700 0.050 0.000 0.983 75 T CA -0.405 61.699 62.100 0.006 0.000 1.094 75 T CB 0.167 69.034 68.868 -0.001 0.000 1.035 75 T HN 0.325 nan 8.240 nan 0.000 0.456 76 E N 2.668 122.922 120.200 0.090 0.000 2.415 76 E HA 0.229 4.578 4.350 -0.002 0.000 0.263 76 E C -0.401 176.284 176.600 0.140 0.000 0.995 76 E CA 0.261 56.715 56.400 0.090 0.000 0.915 76 E CB 0.772 30.509 29.700 0.061 0.000 0.951 76 E HN 0.536 nan 8.360 nan 0.000 0.449 77 K N 0.900 121.344 120.400 0.073 0.000 2.185 77 K HA 0.566 4.884 4.320 -0.002 0.000 0.271 77 K C 0.483 177.107 176.600 0.041 0.000 1.013 77 K CA -0.092 56.242 56.287 0.078 0.000 0.943 77 K CB 1.091 33.615 32.500 0.040 0.000 0.998 77 K HN 0.712 nan 8.250 nan 0.000 0.468 78 G N 0.454 109.294 108.800 0.066 0.000 2.346 78 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.294 78 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.294 78 G C -1.210 173.720 174.900 0.050 0.000 1.294 78 G CA -1.060 44.038 45.100 -0.003 0.000 0.962 78 G HN 0.417 nan 8.290 nan 0.000 0.508 79 T N 0.772 115.313 114.554 -0.021 0.000 2.837 79 T HA 0.626 4.975 4.350 -0.002 0.000 0.285 79 T C -1.186 173.520 174.700 0.010 0.000 0.984 79 T CA 0.237 62.368 62.100 0.052 0.000 1.049 79 T CB 0.768 69.643 68.868 0.011 0.000 0.947 79 T HN 0.414 nan 8.240 nan 0.000 0.472 80 Y N 1.891 122.227 120.300 0.060 0.000 2.331 80 Y HA 0.451 4.999 4.550 -0.002 0.000 0.334 80 Y C 0.373 176.385 175.900 0.187 0.000 0.960 80 Y CA -1.187 57.021 58.100 0.179 0.000 1.130 80 Y CB 1.336 39.981 38.460 0.308 0.000 1.164 80 Y HN 0.443 nan 8.280 nan 0.000 0.458 81 K N 4.597 125.149 120.400 0.255 0.000 2.172 81 K HA 0.617 4.936 4.320 -0.002 0.000 0.276 81 K C -1.388 175.278 176.600 0.110 0.000 1.013 81 K CA -0.360 55.950 56.287 0.037 0.000 0.913 81 K CB 0.639 33.148 32.500 0.015 0.000 1.055 81 K HN 0.579 nan 8.250 nan 0.000 0.461 82 F N 1.716 121.601 119.950 -0.108 0.000 2.650 82 F HA 0.648 5.173 4.527 -0.003 0.000 0.320 82 F C -1.340 174.334 175.800 -0.211 0.000 1.091 82 F CA -1.236 56.502 58.000 -0.438 0.000 0.962 82 F CB 0.724 39.091 39.000 -1.055 0.000 1.363 82 F HN 0.526 nan 8.300 nan 0.000 0.482 83 Y N -1.160 119.177 120.300 0.062 0.000 2.670 83 Y HA 0.608 5.157 4.550 -0.002 0.000 0.334 83 Y C -1.434 174.658 175.900 0.319 0.000 1.185 83 Y CA -2.349 55.887 58.100 0.227 0.000 1.053 83 Y CB 0.735 39.262 38.460 0.111 0.000 1.298 83 Y HN 1.042 nan 8.280 nan 0.000 0.459 84 C N 2.200 121.852 119.300 0.587 0.000 2.273 84 C HA 0.529 4.987 4.460 -0.002 0.000 0.328 84 C C 1.375 176.551 174.990 0.309 0.000 1.275 84 C CA 0.428 59.635 59.018 0.314 0.000 1.704 84 C CB -0.203 27.656 27.740 0.199 0.000 2.326 84 C HN 0.956 nan 8.230 nan 0.000 0.517 85 S N 5.979 121.805 115.700 0.210 0.000 2.351 85 S HA -0.104 4.365 4.470 -0.002 0.000 0.220 85 S C -0.527 174.097 174.600 0.040 0.000 1.035 85 S CA 2.147 60.468 58.200 0.201 0.000 1.031 85 S CB -0.929 62.341 63.200 0.116 0.000 0.928 85 S HN 0.890 nan 8.310 nan 0.000 0.433 86 P HA -0.083 nan 4.420 nan 0.000 0.222 86 P C 0.203 177.437 177.300 -0.111 0.000 1.147 86 P CA 1.330 64.297 63.100 -0.222 0.000 0.790 86 P CB -0.198 31.213 31.700 -0.482 0.000 0.780 87 H N -1.713 117.408 119.070 0.084 0.000 2.893 87 H HA 0.194 4.749 4.556 -0.003 0.000 0.270 87 H C 2.224 177.600 175.328 0.080 0.000 1.095 87 H CA -0.259 55.833 56.048 0.074 0.000 1.186 87 H CB 0.398 30.215 29.762 0.093 0.000 1.562 87 H HN 0.116 nan 8.280 nan 0.000 0.536 88 Q N 1.234 121.140 119.800 0.178 0.000 2.096 88 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 88 Q C 2.260 178.287 176.000 0.046 0.000 0.982 88 Q CA 1.725 57.591 55.803 0.104 0.000 0.850 88 Q CB -0.169 28.535 28.738 -0.056 0.000 0.901 88 Q HN 0.537 nan 8.270 nan 0.000 0.422 89 G N -0.339 108.482 108.800 0.034 0.000 2.509 89 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.218 89 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.218 89 G C 1.066 175.986 174.900 0.034 0.000 1.124 89 G CA 0.562 45.672 45.100 0.016 0.000 0.776 89 G HN 0.447 nan 8.290 nan 0.000 0.547 90 A N -0.592 122.265 122.820 0.062 0.000 2.423 90 A HA 0.542 4.861 4.320 -0.002 0.000 0.246 90 A C 1.668 179.283 177.584 0.052 0.000 1.278 90 A CA 0.970 53.035 52.037 0.046 0.000 0.903 90 A CB -0.242 18.781 19.000 0.037 0.000 0.997 90 A HN 1.433 nan 8.150 nan 0.000 0.510 91 G N -0.978 107.864 108.800 0.070 0.000 2.144 91 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 91 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 91 G C 0.241 175.220 174.900 0.131 0.000 0.988 91 G CA 0.188 45.335 45.100 0.078 0.000 0.659 91 G HN 0.614 nan 8.290 nan 0.000 0.522 92 M N 1.714 121.419 119.600 0.175 0.000 2.775 92 M HA 0.529 5.007 4.480 -0.002 0.000 0.313 92 M C 0.399 176.983 176.300 0.474 0.000 1.429 92 M CA -0.344 55.103 55.300 0.246 0.000 1.494 92 M CB 0.079 32.777 32.600 0.164 0.000 1.274 92 M HN 0.661 nan 8.290 nan 0.000 0.491 93 V N 1.001 121.191 119.914 0.459 0.000 3.159 93 V HA 1.123 5.242 4.120 -0.002 0.000 0.308 93 V C -0.471 175.641 176.094 0.029 0.000 1.190 93 V CA -0.315 62.151 62.300 0.277 0.000 1.037 93 V CB 1.604 33.487 31.823 0.099 0.000 1.060 93 V HN 0.693 nan 8.190 nan 0.000 0.437 94 G N 0.968 109.407 108.800 -0.600 0.000 2.559 94 G HA2 0.695 4.654 3.960 -0.002 0.000 0.291 94 G HA3 0.695 4.654 3.960 -0.002 0.000 0.291 94 G C -1.962 172.106 174.900 -1.388 0.000 1.424 94 G CA -1.004 43.524 45.100 -0.953 0.000 0.786 94 G HN 0.881 nan 8.290 nan 0.000 0.485 95 K N -0.804 119.121 120.400 -0.791 0.000 2.498 95 K HA 0.658 4.977 4.320 -0.002 0.000 0.254 95 K C -1.610 174.874 176.600 -0.194 0.000 0.933 95 K CA -0.872 55.161 56.287 -0.424 0.000 0.806 95 K CB 3.194 35.577 32.500 -0.196 0.000 1.301 95 K HN 0.493 nan 8.250 nan 0.000 0.432 96 V N 1.891 121.787 119.914 -0.030 0.000 2.588 96 V HA 0.463 4.582 4.120 -0.002 0.000 0.304 96 V C -1.209 174.841 176.094 -0.074 0.000 1.042 96 V CA -0.149 61.937 62.300 -0.356 0.000 0.877 96 V CB 1.997 33.557 31.823 -0.439 0.000 0.996 96 V HN 0.787 nan 8.190 nan 0.000 0.425 97 T N 6.372 120.851 114.554 -0.125 0.000 2.749 97 T HA 0.518 4.867 4.350 -0.002 0.000 0.287 97 T C -0.424 174.288 174.700 0.020 0.000 0.970 97 T CA -0.216 61.893 62.100 0.016 0.000 0.980 97 T CB 1.279 70.147 68.868 -0.000 0.000 0.924 97 T HN 0.531 nan 8.240 nan 0.000 0.456 98 V N 6.604 126.580 119.914 0.104 0.000 2.370 98 V HA 0.454 4.573 4.120 -0.002 0.000 0.279 98 V C 0.366 176.500 176.094 0.067 0.000 1.029 98 V CA -0.778 61.565 62.300 0.072 0.000 0.870 98 V CB 0.657 32.548 31.823 0.114 0.000 0.984 98 V HN 0.960 nan 8.190 nan 0.000 0.451 99 N N 0.000 118.723 118.700 0.038 0.000 1.763 99 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 99 N CA 0.000 53.069 53.050 0.031 0.000 0.885 99 N CB 0.000 38.503 38.487 0.026 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667