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 1pml_1_B DATA FIRST_RESID -1 DATA SEQUENCE SDcYFGNGSA YRGTHSLTES GAScLPWNSM ILIGKVYXTA XQNPSLGLGH DATA SEQUENCE NYcRNPDGDA KXPWcHVKNR RLTWEYcDVP ScST 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.660 174.600 0.100 0.000 1.055 -1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 -1 S CB 0.000 nan 63.200 nan 0.000 0.593 0 D N -0.336 120.147 120.400 0.139 0.000 2.469 0 D HA 0.504 5.144 4.640 0.000 0.000 0.213 0 D C 0.683 177.094 176.300 0.184 0.000 1.135 0 D CA 1.067 55.173 54.000 0.176 0.000 0.834 0 D CB -0.563 40.294 40.800 0.095 0.000 1.009 0 D HN 1.723 nan 8.370 nan 0.000 0.507 1 c N -1.241 117.451 118.600 0.154 0.000 2.971 1 c HA 0.986 5.556 4.570 0.000 0.000 0.310 1 c C -0.583 173.572 174.090 0.110 0.000 1.285 1 c CA -1.491 54.838 56.329 0.000 0.000 1.593 1 c CB 0.596 42.985 42.510 -0.202 0.000 2.076 1 c HN 0.608 nan 8.230 nan 0.000 0.472 2 Y N -0.757 119.449 120.300 -0.157 0.000 2.524 2 Y HA 0.869 5.419 4.550 0.000 0.000 0.344 2 Y C -1.306 174.406 175.900 -0.313 0.000 1.012 2 Y CA -1.755 56.308 58.100 -0.062 0.000 1.068 2 Y CB 0.771 39.175 38.460 -0.092 0.000 1.249 2 Y HN 0.620 nan 8.280 nan 0.000 0.468 3 F N 1.872 121.876 119.950 0.089 0.000 2.470 3 F HA 0.617 5.144 4.527 0.000 0.000 0.329 3 F C 1.335 177.215 175.800 0.133 0.000 1.072 3 F CA 0.334 58.343 58.000 0.015 0.000 0.989 3 F CB 1.597 40.622 39.000 0.042 0.000 1.193 3 F HN 0.993 nan 8.300 nan 0.000 0.481 4 G N 2.558 111.501 108.800 0.238 0.000 2.698 4 G HA2 -0.469 3.491 3.960 0.000 0.000 0.337 4 G HA3 -0.469 3.491 3.960 0.000 0.000 0.337 4 G C 0.795 175.860 174.900 0.275 0.000 1.196 4 G CA 1.139 46.360 45.100 0.202 0.000 0.965 4 G HN 1.014 nan 8.290 nan 0.000 0.550 5 N N 0.961 119.819 118.700 0.263 0.000 2.205 5 N HA 0.407 5.147 4.740 0.000 0.000 0.201 5 N C 1.497 177.082 175.510 0.126 0.000 1.128 5 N CA 0.878 54.050 53.050 0.203 0.000 0.867 5 N CB 0.766 39.321 38.487 0.114 0.000 0.996 5 N HN 2.031 nan 8.380 nan 0.000 0.503 6 G N 1.018 109.988 108.800 0.285 0.000 2.143 6 G HA2 -0.390 3.571 3.960 0.000 0.000 0.249 6 G HA3 -0.390 3.571 3.960 0.000 0.000 0.249 6 G C 1.028 176.005 174.900 0.129 0.000 0.981 6 G CA 0.566 45.754 45.100 0.147 0.000 0.665 6 G HN 0.591 nan 8.290 nan 0.000 0.528 7 S N -0.395 115.378 115.700 0.121 0.000 2.383 7 S HA 0.145 4.615 4.470 0.000 0.000 0.229 7 S C 2.392 177.045 174.600 0.088 0.000 1.030 7 S CA 1.699 59.945 58.200 0.077 0.000 1.002 7 S CB -0.323 62.917 63.200 0.066 0.000 0.829 7 S HN 1.779 nan 8.310 nan 0.000 0.467 8 A N -0.359 122.543 122.820 0.137 0.000 2.251 8 A HA 0.316 4.636 4.320 0.000 0.000 0.209 8 A C 0.544 178.226 177.584 0.164 0.000 1.187 8 A CA -0.429 51.679 52.037 0.119 0.000 0.823 8 A CB -0.731 18.329 19.000 0.100 0.000 0.846 8 A HN 0.601 nan 8.150 nan 0.000 0.486 9 Y N 1.549 121.904 120.300 0.091 0.000 2.729 9 Y HA 0.138 4.689 4.550 0.001 0.000 0.331 9 Y C 0.705 176.627 175.900 0.036 0.000 1.208 9 Y CA 0.177 58.330 58.100 0.087 0.000 1.521 9 Y CB 0.472 38.969 38.460 0.063 0.000 1.233 9 Y HN 0.082 nan 8.280 nan 0.000 0.539 10 R N 4.787 124.994 120.500 -0.487 0.000 2.659 10 R HA 0.251 4.592 4.340 0.000 0.000 0.418 10 R C 0.480 176.389 176.300 -0.651 0.000 1.076 10 R CA 0.183 56.025 56.100 -0.430 0.000 1.093 10 R CB 0.284 30.472 30.300 -0.186 0.000 1.400 10 R HN 0.879 nan 8.270 nan 0.000 0.583 11 G N -0.005 107.987 108.800 -1.347 0.000 2.653 11 G HA2 0.102 4.063 3.960 0.000 0.000 0.265 11 G HA3 0.102 4.063 3.960 0.000 0.000 0.265 11 G C 0.690 175.193 174.900 -0.663 0.000 1.237 11 G CA 0.059 44.557 45.100 -1.004 0.000 0.946 11 G HN 0.170 nan 8.290 nan 0.000 0.522 12 T N -3.104 111.131 114.554 -0.532 0.000 3.176 12 T HA 0.167 4.518 4.350 0.000 0.000 0.263 12 T C 0.675 175.164 174.700 -0.352 0.000 1.021 12 T CA -0.316 61.147 62.100 -1.062 0.000 0.905 12 T CB -0.400 67.893 68.868 -0.958 0.000 1.057 12 T HN 0.535 nan 8.240 nan 0.000 0.558 13 H N 2.527 121.639 119.070 0.070 0.000 3.001 13 H HA 0.177 4.733 4.556 0.000 0.000 0.334 13 H C 0.689 176.150 175.328 0.221 0.000 1.034 13 H CA 1.458 57.601 56.048 0.158 0.000 1.420 13 H CB 0.846 30.713 29.762 0.176 0.000 1.405 13 H HN 0.508 nan 8.280 nan 0.000 0.593 14 S N 4.620 120.336 115.700 0.028 0.000 3.053 14 S HA 0.262 4.732 4.470 0.000 0.000 0.255 14 S C -0.248 174.409 174.600 0.094 0.000 0.976 14 S CA -0.631 57.673 58.200 0.175 0.000 1.159 14 S CB 0.242 63.567 63.200 0.209 0.000 1.110 14 S HN 0.341 nan 8.310 nan 0.000 0.633 15 L N 2.838 124.114 121.223 0.087 0.000 2.346 15 L HA 0.628 4.968 4.340 0.000 0.000 0.276 15 L C 0.423 177.433 176.870 0.232 0.000 1.006 15 L CA -0.522 54.386 54.840 0.114 0.000 0.817 15 L CB 2.335 44.423 42.059 0.049 0.000 1.272 15 L HN 0.428 nan 8.230 nan 0.000 0.421 16 T N -2.067 112.576 114.554 0.149 0.000 2.881 16 T HA 0.213 4.563 4.350 0.000 0.000 0.278 16 T C 0.930 175.695 174.700 0.108 0.000 0.982 16 T CA -0.635 61.545 62.100 0.132 0.000 0.989 16 T CB 1.379 70.300 68.868 0.088 0.000 1.058 16 T HN 0.625 nan 8.240 nan 0.000 0.529 17 E N 0.510 120.765 120.200 0.093 0.000 2.097 17 E HA -0.159 4.191 4.350 0.000 0.000 0.196 17 E C 1.980 178.607 176.600 0.044 0.000 1.000 17 E CA 1.716 58.156 56.400 0.066 0.000 0.804 17 E CB -0.210 29.530 29.700 0.066 0.000 0.740 17 E HN 0.803 nan 8.360 nan 0.000 0.454 18 S N -0.768 114.951 115.700 0.032 0.000 2.754 18 S HA 0.183 4.653 4.470 0.000 0.000 0.223 18 S C 1.377 175.991 174.600 0.023 0.000 0.951 18 S CA 0.437 58.646 58.200 0.016 0.000 0.954 18 S CB 0.301 63.499 63.200 -0.004 0.000 0.780 18 S HN 0.387 nan 8.310 nan 0.000 0.509 19 G N 0.330 109.154 108.800 0.040 0.000 2.168 19 G HA2 -0.193 3.767 3.960 0.000 0.000 0.263 19 G HA3 -0.193 3.767 3.960 0.000 0.000 0.263 19 G C 0.357 175.278 174.900 0.034 0.000 0.977 19 G CA 0.138 45.262 45.100 0.041 0.000 0.659 19 G HN 1.319 nan 8.290 nan 0.000 0.533 20 A N -0.230 122.608 122.820 0.031 0.000 2.287 20 A HA 0.835 5.156 4.320 0.000 0.000 0.273 20 A C 0.816 178.418 177.584 0.031 0.000 1.091 20 A CA 0.830 52.881 52.037 0.023 0.000 0.817 20 A CB 0.691 19.698 19.000 0.013 0.000 1.069 20 A HN 1.895 nan 8.150 nan 0.000 0.492 21 S N -0.734 114.978 115.700 0.020 0.000 2.578 21 S HA 0.504 4.974 4.470 0.000 0.000 0.301 21 S C -0.142 174.460 174.600 0.004 0.000 1.091 21 S CA -0.730 57.483 58.200 0.021 0.000 1.032 21 S CB 0.633 63.844 63.200 0.018 0.000 1.064 21 S HN 0.813 nan 8.310 nan 0.000 0.508 22 c N 2.611 121.209 118.600 -0.003 0.000 2.634 22 c HA 0.218 4.789 4.570 0.000 0.000 0.417 22 c C 0.832 174.857 174.090 -0.109 0.000 1.334 22 c CA -0.599 55.685 56.329 -0.075 0.000 1.829 22 c CB -1.292 41.148 42.510 -0.116 0.000 2.665 22 c HN 0.742 nan 8.230 nan 0.000 0.614 23 L N 5.415 126.548 121.223 -0.150 0.000 2.371 23 L HA 0.299 4.639 4.340 0.000 0.000 0.272 23 L C -1.783 174.934 176.870 -0.256 0.000 1.124 23 L CA -1.314 53.444 54.840 -0.136 0.000 0.816 23 L CB 0.696 42.707 42.059 -0.079 0.000 1.129 23 L HN 0.432 nan 8.230 nan 0.000 0.448 24 P HA -0.068 nan 4.420 nan 0.000 0.269 24 P C -0.210 177.013 177.300 -0.128 0.000 1.209 24 P CA 0.037 63.042 63.100 -0.157 0.000 0.776 24 P CB 0.340 31.998 31.700 -0.069 0.000 0.876 25 W N 1.163 122.418 121.300 -0.075 0.000 2.848 25 W HA -0.067 4.593 4.660 0.000 0.000 0.241 25 W C 1.470 177.951 176.519 -0.065 0.000 1.289 25 W CA 0.291 57.604 57.345 -0.053 0.000 1.396 25 W CB -0.480 28.877 29.460 -0.171 0.000 1.138 25 W HN 0.413 nan 8.180 nan 0.000 0.677 26 N N -0.855 117.902 118.700 0.096 0.000 2.171 26 N HA 0.020 4.760 4.740 0.000 0.000 0.212 26 N C 0.216 175.734 175.510 0.012 0.000 1.184 26 N CA 0.040 53.114 53.050 0.040 0.000 0.888 26 N CB -0.403 38.089 38.487 0.008 0.000 1.038 26 N HN -0.178 nan 8.380 nan 0.000 0.517 27 S N 0.768 116.469 115.700 0.001 0.000 2.563 27 S HA 0.044 4.514 4.470 0.000 0.000 0.294 27 S C 1.413 176.002 174.600 -0.018 0.000 1.279 27 S CA -0.265 57.923 58.200 -0.019 0.000 1.069 27 S CB 0.273 63.450 63.200 -0.038 0.000 0.828 27 S HN 0.269 nan 8.310 nan 0.000 0.497 28 M N 5.303 124.893 119.600 -0.017 0.000 2.213 28 M HA -0.062 4.418 4.480 0.000 0.000 0.263 28 M C 1.715 178.001 176.300 -0.023 0.000 1.062 28 M CA 1.467 56.757 55.300 -0.016 0.000 1.105 28 M CB -0.392 32.200 32.600 -0.012 0.000 1.385 28 M HN 0.716 nan 8.290 nan 0.000 0.417 29 I N 0.253 120.806 120.570 -0.028 0.000 2.399 29 I HA -0.264 3.906 4.170 0.000 0.000 0.254 29 I C 1.545 177.630 176.117 -0.053 0.000 1.146 29 I CA 1.205 62.485 61.300 -0.033 0.000 1.412 29 I CB -0.717 37.265 38.000 -0.031 0.000 1.076 29 I HN 0.336 nan 8.210 nan 0.000 0.432 30 L N 1.440 122.622 121.223 -0.068 0.000 2.645 30 L HA 0.202 4.542 4.340 0.000 0.000 0.234 30 L C 0.910 177.741 176.870 -0.066 0.000 1.165 30 L CA -0.533 54.240 54.840 -0.111 0.000 0.944 30 L CB -0.872 41.087 42.059 -0.167 0.000 1.149 30 L HN 0.162 nan 8.230 nan 0.000 0.446 31 I N -0.155 120.391 120.570 -0.040 0.000 2.634 31 I HA 0.569 4.739 4.170 0.000 0.000 0.284 31 I C 1.457 177.556 176.117 -0.030 0.000 1.124 31 I CA 0.554 61.837 61.300 -0.028 0.000 1.417 31 I CB 0.134 38.122 38.000 -0.020 0.000 1.396 31 I HN 0.456 nan 8.210 nan 0.000 0.571 32 G N 3.203 111.987 108.800 -0.027 0.000 2.284 32 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 32 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 32 G C 0.479 175.363 174.900 -0.027 0.000 1.009 32 G CA 0.226 45.311 45.100 -0.025 0.000 0.625 32 G HN 1.010 nan 8.290 nan 0.000 0.501 33 K N 0.449 120.829 120.400 -0.033 0.000 2.154 33 K HA 0.655 4.975 4.320 0.000 0.000 0.264 33 K C 1.554 178.144 176.600 -0.018 0.000 1.008 33 K CA 0.289 56.567 56.287 -0.015 0.000 0.937 33 K CB 1.641 34.106 32.500 -0.058 0.000 1.002 33 K HN 0.026 nan 8.250 nan 0.000 0.469 34 V N 1.749 121.643 119.914 -0.034 0.000 2.446 34 V HA -0.057 4.063 4.120 0.000 0.000 0.244 34 V C 0.373 176.283 176.094 -0.308 0.000 1.039 34 V CA 1.112 63.262 62.300 -0.250 0.000 1.045 34 V CB -0.435 31.130 31.823 -0.430 0.000 0.681 34 V HN 0.567 nan 8.190 nan 0.000 0.459 41 N N 1.933 120.626 118.700 -0.011 0.000 2.407 41 N HA 0.059 4.799 4.740 0.000 0.000 0.250 41 N C -1.657 173.839 175.510 -0.024 0.000 1.236 41 N CA -0.502 52.529 53.050 -0.031 0.000 0.879 41 N CB 1.572 40.042 38.487 -0.028 0.000 1.088 41 N HN 0.173 nan 8.380 nan 0.000 0.450 42 P HA -0.029 nan 4.420 nan 0.000 0.225 42 P C 0.372 177.665 177.300 -0.012 0.000 1.148 42 P CA 0.792 63.881 63.100 -0.019 0.000 0.779 42 P CB 0.360 32.048 31.700 -0.019 0.000 0.780 43 S N -1.894 113.802 115.700 -0.007 0.000 2.795 43 S HA 0.649 5.120 4.470 0.000 0.000 0.308 43 S C 0.279 174.875 174.600 -0.007 0.000 1.098 43 S CA -0.665 57.535 58.200 0.001 0.000 0.934 43 S CB 0.305 63.517 63.200 0.019 0.000 1.300 43 S HN 0.003 nan 8.310 nan 0.000 0.566 44 L N -0.137 121.054 121.223 -0.053 0.000 1.762 44 L HA -0.031 4.310 4.340 0.000 0.000 0.492 44 L C 0.807 177.584 176.870 -0.155 0.000 0.761 44 L CA 0.162 54.948 54.840 -0.091 0.000 2.469 44 L CB -1.588 40.430 42.059 -0.069 0.000 1.111 44 L HN 1.082 nan 8.230 nan 0.000 0.562 45 G N 1.071 109.797 108.800 -0.123 0.000 2.160 45 G HA2 -0.268 3.693 3.960 0.000 0.000 0.244 45 G HA3 -0.268 3.693 3.960 0.000 0.000 0.244 45 G C -0.128 174.659 174.900 -0.189 0.000 1.022 45 G CA 0.509 45.552 45.100 -0.096 0.000 0.741 45 G HN 0.273 nan 8.290 nan 0.000 0.508 46 L N -0.673 120.344 121.223 -0.343 0.000 2.296 46 L HA 0.785 5.126 4.340 0.000 0.000 0.286 46 L C 1.178 177.808 176.870 -0.400 0.000 1.023 46 L CA -0.050 54.402 54.840 -0.648 0.000 0.812 46 L CB 1.629 43.229 42.059 -0.765 0.000 1.223 46 L HN 0.299 nan 8.230 nan 0.000 0.421 47 G N 0.504 108.967 108.800 -0.562 0.000 4.315 47 G HA2 0.196 4.157 3.960 0.000 0.000 0.190 47 G HA3 0.196 4.157 3.960 0.000 0.000 0.190 47 G C -0.188 174.490 174.900 -0.371 0.000 1.222 47 G CA 0.376 45.281 45.100 -0.326 0.000 1.019 47 G HN 0.960 nan 8.290 nan 0.000 0.362 48 H N 0.597 119.627 119.070 -0.066 0.000 3.456 48 H HA -0.147 4.410 4.556 0.000 0.000 0.280 48 H C -0.047 175.189 175.328 -0.154 0.000 0.808 48 H CA 0.609 56.491 56.048 -0.277 0.000 0.966 48 H CB -1.166 28.167 29.762 -0.716 0.000 0.996 48 H HN 0.848 nan 8.280 nan 0.000 0.670 49 N N 0.192 118.872 118.700 -0.032 0.000 2.401 49 N HA 0.084 4.824 4.740 0.000 0.000 0.264 49 N C -1.172 174.440 175.510 0.169 0.000 1.238 49 N CA -0.527 52.501 53.050 -0.037 0.000 0.889 49 N CB 0.062 38.492 38.487 -0.096 0.000 1.196 49 N HN 0.482 nan 8.380 nan 0.000 0.511 50 Y N 0.557 121.197 120.300 0.567 0.000 2.309 50 Y HA 0.278 4.828 4.550 0.000 0.000 0.327 50 Y C 1.376 177.591 175.900 0.525 0.000 1.172 50 Y CA -1.852 56.433 58.100 0.308 0.000 1.280 50 Y CB 0.291 38.696 38.460 -0.091 0.000 1.234 50 Y HN 0.068 nan 8.280 nan 0.000 0.512 51 c N 4.845 123.782 118.600 0.562 0.000 2.702 51 c HA 0.392 4.962 4.570 0.000 0.000 0.411 51 c C 0.622 174.955 174.090 0.404 0.000 1.286 51 c CA -0.557 56.017 56.329 0.408 0.000 1.979 51 c CB -0.561 42.094 42.510 0.242 0.000 2.728 51 c HN 0.675 nan 8.230 nan 0.000 0.652 52 R N 1.482 122.059 120.500 0.129 0.000 2.716 52 R HA 0.342 4.682 4.340 0.000 0.000 0.271 52 R C -1.264 174.815 176.300 -0.369 0.000 1.028 52 R CA -0.654 55.386 56.100 -0.100 0.000 0.883 52 R CB 1.114 31.206 30.300 -0.346 0.000 1.250 52 R HN 0.664 nan 8.270 nan 0.000 0.465 53 N N 1.818 120.389 118.700 -0.214 0.000 2.813 53 N HA 0.272 5.012 4.740 0.000 0.000 0.282 53 N C -2.051 173.397 175.510 -0.104 0.000 1.748 53 N CA -1.701 51.311 53.050 -0.063 0.000 0.860 53 N CB 0.822 39.328 38.487 0.031 0.000 1.204 53 N HN 0.180 nan 8.380 nan 0.000 0.490 54 P HA 0.105 nan 4.420 nan 0.000 0.235 54 P C 0.030 177.107 177.300 -0.372 0.000 1.177 54 P CA 0.759 63.663 63.100 -0.326 0.000 0.785 54 P CB 0.347 31.743 31.700 -0.507 0.000 0.885 55 D N -1.615 118.565 120.400 -0.367 0.000 2.538 55 D HA 0.209 4.850 4.640 0.000 0.000 0.231 55 D C 1.090 177.353 176.300 -0.062 0.000 1.229 55 D CA -0.452 53.372 54.000 -0.294 0.000 0.828 55 D CB -0.806 39.678 40.800 -0.527 0.000 1.035 55 D HN 0.091 nan 8.370 nan 0.000 0.495 56 G N 0.726 109.523 108.800 -0.004 0.000 2.221 56 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 56 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 56 G C -0.020 174.915 174.900 0.059 0.000 1.041 56 G CA 0.288 45.410 45.100 0.036 0.000 0.807 56 G HN 0.536 nan 8.290 nan 0.000 0.502 57 D N -0.684 119.778 120.400 0.103 0.000 2.380 57 D HA 0.548 5.189 4.640 0.000 0.000 0.254 57 D C 1.960 178.363 176.300 0.172 0.000 1.288 57 D CA 0.361 54.447 54.000 0.145 0.000 1.008 57 D CB 0.462 41.313 40.800 0.085 0.000 1.099 57 D HN 0.407 nan 8.370 nan 0.000 0.537 58 A N 0.074 122.999 122.820 0.174 0.000 1.972 58 A HA -0.066 4.254 4.320 0.000 0.000 0.219 58 A C 0.771 178.311 177.584 -0.073 0.000 1.169 58 A CA 1.766 53.791 52.037 -0.019 0.000 0.635 58 A CB -0.163 18.716 19.000 -0.203 0.000 0.810 58 A HN 0.604 nan 8.150 nan 0.000 0.446 62 W N 0.078 121.509 121.300 0.219 0.000 3.003 62 W HA 0.754 5.414 4.660 0.001 0.000 0.362 62 W C -1.510 175.171 176.519 0.270 0.000 1.213 62 W CA -0.810 56.702 57.345 0.278 0.000 1.157 62 W CB 0.778 30.451 29.460 0.355 0.000 1.493 62 W HN 0.908 nan 8.180 nan 0.000 0.589 63 c N -0.790 118.008 118.600 0.330 0.000 3.312 63 c HA 0.536 5.106 4.570 0.000 0.000 0.332 63 c C -0.498 173.641 174.090 0.081 0.000 1.340 63 c CA -0.825 55.369 56.329 -0.226 0.000 1.265 63 c CB 1.402 43.751 42.510 -0.268 0.000 1.563 63 c HN 0.823 nan 8.230 nan 0.000 0.471 64 H N 0.653 119.694 119.070 -0.049 0.000 2.683 64 H HA 0.537 5.094 4.556 0.000 0.000 0.339 64 H C 0.791 176.132 175.328 0.021 0.000 1.081 64 H CA 1.166 57.297 56.048 0.139 0.000 1.432 64 H CB 1.526 31.312 29.762 0.041 0.000 1.462 64 H HN 0.902 nan 8.280 nan 0.000 0.557 65 V N 0.173 120.195 119.914 0.180 0.000 6.568 65 V HA 0.584 4.704 4.120 0.000 0.000 0.285 65 V C -0.550 175.578 176.094 0.057 0.000 1.659 65 V CA -0.687 61.657 62.300 0.072 0.000 0.618 65 V CB 1.524 33.371 31.823 0.041 0.000 1.519 65 V HN 0.501 nan 8.190 nan 0.000 0.382 66 K N 2.340 122.738 120.400 -0.003 0.000 2.599 66 K HA 0.262 4.582 4.320 0.000 0.000 0.300 66 K C -0.723 175.871 176.600 -0.010 0.000 1.437 66 K CA 0.400 56.679 56.287 -0.014 0.000 0.989 66 K CB 0.115 32.598 32.500 -0.028 0.000 1.423 66 K HN 1.092 nan 8.250 nan 0.000 0.507 67 N N 2.271 120.967 118.700 -0.007 0.000 2.573 67 N HA -0.194 4.547 4.740 0.000 0.000 0.275 67 N C 0.045 175.553 175.510 -0.004 0.000 1.208 67 N CA 1.417 54.464 53.050 -0.005 0.000 0.688 67 N CB -0.744 37.739 38.487 -0.007 0.000 0.882 67 N HN 0.781 nan 8.380 nan 0.000 0.548 68 R N -1.736 118.763 120.500 -0.002 0.000 4.010 68 R HA -0.283 4.057 4.340 0.000 0.000 0.409 68 R C -0.081 176.220 176.300 0.001 0.000 1.120 68 R CA 1.897 57.996 56.100 -0.001 0.000 1.244 68 R CB -0.752 29.547 30.300 -0.002 0.000 1.799 68 R HN 0.739 nan 8.270 nan 0.000 0.559 69 R N 1.409 121.910 120.500 0.002 0.000 2.310 69 R HA 0.223 4.563 4.340 0.000 0.000 0.324 69 R C -0.829 175.480 176.300 0.016 0.000 0.955 69 R CA -0.686 55.418 56.100 0.006 0.000 0.830 69 R CB 0.863 31.163 30.300 0.001 0.000 1.154 69 R HN 0.018 nan 8.270 nan 0.000 0.458 70 L N 4.309 125.548 121.223 0.026 0.000 2.477 70 L HA 0.191 4.532 4.340 0.000 0.000 0.272 70 L C -0.216 176.704 176.870 0.082 0.000 1.157 70 L CA 1.343 56.213 54.840 0.049 0.000 0.889 70 L CB 0.984 43.066 42.059 0.037 0.000 1.158 70 L HN 0.865 nan 8.230 nan 0.000 0.473 71 T N 4.523 119.150 114.554 0.120 0.000 2.606 71 T HA 0.649 4.999 4.350 0.000 0.000 0.289 71 T C -1.894 172.978 174.700 0.287 0.000 1.113 71 T CA -0.196 61.990 62.100 0.143 0.000 1.106 71 T CB 0.507 69.369 68.868 -0.010 0.000 1.611 71 T HN 0.734 nan 8.240 nan 0.000 0.471 72 W N 0.647 121.965 121.300 0.031 0.000 3.025 72 W HA 0.837 5.497 4.660 0.000 0.000 0.343 72 W C -1.747 174.744 176.519 -0.047 0.000 1.246 72 W CA -0.701 56.669 57.345 0.042 0.000 1.178 72 W CB 0.861 30.319 29.460 -0.004 0.000 1.463 72 W HN 0.953 nan 8.180 nan 0.000 0.578 73 E N 0.311 120.521 120.200 0.017 0.000 2.396 73 E HA 0.299 4.649 4.350 0.000 0.000 0.280 73 E C -1.888 174.771 176.600 0.098 0.000 1.065 73 E CA -0.652 55.556 56.400 -0.320 0.000 0.831 73 E CB 2.199 31.809 29.700 -0.151 0.000 1.272 73 E HN 0.314 nan 8.360 nan 0.000 0.443 74 Y N 0.160 120.526 120.300 0.109 0.000 2.326 74 Y HA 0.246 4.796 4.550 0.000 0.000 0.333 74 Y C 0.437 176.405 175.900 0.115 0.000 1.240 74 Y CA -0.312 57.912 58.100 0.206 0.000 1.365 74 Y CB 0.717 39.243 38.460 0.110 0.000 1.289 74 Y HN 0.401 nan 8.280 nan 0.000 0.548 75 c N 1.990 120.750 118.600 0.267 0.000 2.399 75 c HA 0.189 4.759 4.570 0.000 0.000 0.348 75 c C 0.608 174.690 174.090 -0.014 0.000 1.183 75 c CA -1.046 55.357 56.329 0.124 0.000 2.023 75 c CB 1.014 43.591 42.510 0.111 0.000 2.361 75 c HN 0.851 nan 8.230 nan 0.000 0.521 76 D N 0.643 121.013 120.400 -0.050 0.000 2.395 76 D HA 0.018 4.659 4.640 0.000 0.000 0.250 76 D C 0.459 176.524 176.300 -0.391 0.000 1.203 76 D CA 0.009 53.936 54.000 -0.121 0.000 0.872 76 D CB -0.712 40.092 40.800 0.007 0.000 0.941 76 D HN 0.243 nan 8.370 nan 0.000 0.504 77 V N 1.756 121.339 119.914 -0.552 0.000 2.720 77 V HA 0.021 4.141 4.120 0.000 0.000 0.307 77 V C -1.827 174.172 176.094 -0.159 0.000 1.071 77 V CA -0.663 61.288 62.300 -0.582 0.000 1.199 77 V CB 0.044 31.513 31.823 -0.590 0.000 0.900 77 V HN 0.184 nan 8.190 nan 0.000 0.494 78 P HA 0.229 nan 4.420 nan 0.000 0.285 78 P C -0.355 176.811 177.300 -0.224 0.000 1.259 78 P CA -0.163 62.870 63.100 -0.113 0.000 0.794 78 P CB 1.107 32.750 31.700 -0.094 0.000 0.940 79 S N 1.355 116.815 115.700 -0.399 0.000 2.603 79 S HA 0.100 4.570 4.470 0.000 0.000 0.268 79 S C 1.219 175.474 174.600 -0.575 0.000 1.317 79 S CA -0.533 57.168 58.200 -0.832 0.000 1.012 79 S CB -0.031 62.730 63.200 -0.732 0.000 0.926 79 S HN 0.495 nan 8.310 nan 0.000 0.539 80 c N 2.826 120.995 118.600 -0.718 0.000 2.562 80 c HA 0.474 5.044 4.570 0.000 0.000 0.266 80 c C 1.369 175.220 174.090 -0.399 0.000 1.382 80 c CA 0.404 56.353 56.329 -0.633 0.000 1.742 80 c CB -2.037 39.741 42.510 -1.219 0.000 1.812 80 c HN 0.875 nan 8.230 nan 0.000 0.559 81 S N -0.520 114.967 115.700 -0.355 0.000 2.614 81 S HA 0.726 5.197 4.470 0.000 0.000 0.275 81 S C -0.349 174.138 174.600 -0.189 0.000 1.161 81 S CA 0.453 58.531 58.200 -0.204 0.000 0.969 81 S CB 0.902 64.015 63.200 -0.145 0.000 1.059 81 S HN 0.411 nan 8.310 nan 0.000 0.482 82 T N 0.000 114.475 114.554 -0.132 0.000 3.816 82 T HA 0.000 4.350 4.350 0.000 0.000 0.228 82 T CA 0.000 62.034 62.100 -0.110 0.000 1.349 82 T CB 0.000 68.799 68.868 -0.114 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658