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 4kiv_1_A DATA FIRST_RESID 0 DATA SEQUENCE QcYHGNGQSY RGTFSTTVTG RTcQSWSSMT PHRHQRXTPE NYPNDGLTMN DATA SEQUENCE YcRNPDADTX GPWcFTMDPS IRREYcNLTR c 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.039 176.000 0.065 0.000 1.003 0 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 0 Q CB 0.000 nan 28.738 nan 0.000 1.108 1 c N 0.276 118.820 118.600 -0.093 0.000 2.689 1 c HA 0.809 5.379 4.570 -0.000 0.000 0.197 1 c C 1.192 175.186 174.090 -0.161 0.000 3.003 1 c CA 0.452 56.658 56.329 -0.204 0.000 1.772 1 c CB -0.831 41.473 42.510 -0.344 0.000 1.947 1 c HN 1.376 nan 8.230 nan 0.000 0.258 2 Y N -0.899 119.179 120.300 -0.370 0.000 2.621 2 Y HA 0.776 5.325 4.550 -0.001 0.000 0.334 2 Y C -0.143 175.629 175.900 -0.214 0.000 1.074 2 Y CA -1.082 56.894 58.100 -0.206 0.000 1.149 2 Y CB 0.467 38.772 38.460 -0.259 0.000 1.302 2 Y HN 0.572 nan 8.280 nan 0.000 0.501 3 H N 0.087 119.245 119.070 0.147 0.000 2.679 3 H HA 0.440 4.996 4.556 0.001 0.000 0.367 3 H C 0.633 176.101 175.328 0.233 0.000 1.162 3 H CA -0.253 55.835 56.048 0.067 0.000 1.181 3 H CB 1.667 31.469 29.762 0.066 0.000 1.693 3 H HN 1.119 nan 8.280 nan 0.000 0.538 4 G N 2.021 110.978 108.800 0.262 0.000 2.661 4 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.327 4 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.327 4 G C 0.804 175.885 174.900 0.303 0.000 1.320 4 G CA 1.037 46.264 45.100 0.211 0.000 0.997 4 G HN 0.930 nan 8.290 nan 0.000 0.543 5 N N 1.473 120.298 118.700 0.209 0.000 2.449 5 N HA 0.355 5.095 4.740 -0.000 0.000 0.191 5 N C 1.415 176.981 175.510 0.094 0.000 1.161 5 N CA 0.979 54.123 53.050 0.157 0.000 0.863 5 N CB -0.048 38.501 38.487 0.104 0.000 0.980 5 N HN 2.058 nan 8.380 nan 0.000 0.458 6 G N 0.919 109.856 108.800 0.228 0.000 2.350 6 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.298 6 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.298 6 G C 0.475 175.431 174.900 0.093 0.000 1.037 6 G CA 0.266 45.477 45.100 0.184 0.000 1.074 6 G HN 0.545 nan 8.290 nan 0.000 0.511 7 Q N -0.565 119.298 119.800 0.106 0.000 2.389 7 Q HA 0.026 4.365 4.340 -0.000 0.000 0.204 7 Q C 2.135 178.172 176.000 0.062 0.000 0.944 7 Q CA 1.221 57.059 55.803 0.058 0.000 0.908 7 Q CB 0.168 28.935 28.738 0.048 0.000 1.002 7 Q HN 0.640 nan 8.270 nan 0.000 0.493 8 S N -0.108 115.659 115.700 0.113 0.000 2.577 8 S HA 0.031 4.501 4.470 -0.000 0.000 0.219 8 S C -0.049 174.643 174.600 0.153 0.000 0.962 8 S CA -0.422 57.841 58.200 0.104 0.000 0.921 8 S CB -0.139 63.124 63.200 0.104 0.000 0.789 8 S HN 0.263 nan 8.310 nan 0.000 0.497 9 Y N 3.131 123.464 120.300 0.056 0.000 2.605 9 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 9 Y C 0.657 176.574 175.900 0.028 0.000 1.111 9 Y CA -0.717 57.422 58.100 0.065 0.000 1.422 9 Y CB 0.064 38.556 38.460 0.052 0.000 1.193 9 Y HN -0.047 nan 8.280 nan 0.000 0.526 10 R N 3.617 123.793 120.500 -0.541 0.000 2.711 10 R HA 0.366 4.706 4.340 -0.000 0.000 0.350 10 R C -0.004 175.966 176.300 -0.551 0.000 1.146 10 R CA -0.060 55.781 56.100 -0.432 0.000 1.190 10 R CB 0.433 30.628 30.300 -0.175 0.000 1.312 10 R HN 0.813 nan 8.270 nan 0.000 0.635 11 G N -1.466 106.676 108.800 -1.097 0.000 2.552 11 G HA2 0.292 4.252 3.960 -0.000 0.000 0.324 11 G HA3 0.292 4.252 3.960 -0.000 0.000 0.324 11 G C 0.379 174.909 174.900 -0.617 0.000 1.217 11 G CA -0.397 44.284 45.100 -0.698 0.000 0.989 11 G HN 0.179 nan 8.290 nan 0.000 0.490 12 T N -2.279 111.968 114.554 -0.511 0.000 3.214 12 T HA 0.290 4.640 4.350 -0.000 0.000 0.264 12 T C 0.001 174.546 174.700 -0.259 0.000 1.012 12 T CA -0.445 61.036 62.100 -1.032 0.000 0.901 12 T CB -0.457 67.880 68.868 -0.886 0.000 1.070 12 T HN 0.179 nan 8.240 nan 0.000 0.561 13 F N 3.452 123.412 119.950 0.017 0.000 2.456 13 F HA 0.443 4.970 4.527 -0.000 0.000 0.358 13 F C 0.856 176.786 175.800 0.216 0.000 1.095 13 F CA -0.225 57.868 58.000 0.155 0.000 1.216 13 F CB 1.128 40.251 39.000 0.206 0.000 1.125 13 F HN 0.245 nan 8.300 nan 0.000 0.549 14 S N 1.127 116.608 115.700 -0.365 0.000 3.009 14 S HA 0.211 4.681 4.470 -0.000 0.000 0.254 14 S C -0.192 174.349 174.600 -0.097 0.000 1.004 14 S CA -0.447 57.714 58.200 -0.065 0.000 1.119 14 S CB -0.215 62.981 63.200 -0.007 0.000 1.075 14 S HN 0.489 nan 8.310 nan 0.000 0.618 15 T N 3.477 117.955 114.554 -0.126 0.000 2.824 15 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 15 T C 0.343 175.168 174.700 0.208 0.000 0.995 15 T CA -0.491 61.627 62.100 0.029 0.000 1.009 15 T CB 1.566 70.433 68.868 -0.003 0.000 0.955 15 T HN 0.459 nan 8.240 nan 0.000 0.452 16 T N -1.029 113.607 114.554 0.137 0.000 2.849 16 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 16 T C 1.881 176.670 174.700 0.149 0.000 1.004 16 T CA -0.635 61.550 62.100 0.142 0.000 1.021 16 T CB 0.593 69.511 68.868 0.083 0.000 1.013 16 T HN 0.416 nan 8.240 nan 0.000 0.527 17 V N -1.312 118.686 119.914 0.141 0.000 2.794 17 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 17 V C 2.059 178.206 176.094 0.087 0.000 1.103 17 V CA 1.946 64.314 62.300 0.113 0.000 1.125 17 V CB -1.777 30.107 31.823 0.101 0.000 0.702 17 V HN 1.023 nan 8.190 nan 0.000 0.494 18 T N -0.063 114.539 114.554 0.081 0.000 3.206 18 T HA 0.446 4.796 4.350 -0.000 0.000 0.253 18 T C 1.444 176.178 174.700 0.057 0.000 1.042 18 T CA 0.824 62.961 62.100 0.060 0.000 0.931 18 T CB -0.502 68.395 68.868 0.049 0.000 1.029 18 T HN 1.093 nan 8.240 nan 0.000 0.564 19 G N 1.786 110.629 108.800 0.071 0.000 2.189 19 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 19 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 19 G C 0.400 175.325 174.900 0.041 0.000 0.975 19 G CA 0.273 45.409 45.100 0.059 0.000 0.644 19 G HN 0.527 nan 8.290 nan 0.000 0.537 20 R N 0.338 120.863 120.500 0.042 0.000 2.707 20 R HA 0.489 4.829 4.340 -0.000 0.000 0.270 20 R C 0.145 176.456 176.300 0.019 0.000 1.083 20 R CA 0.608 56.725 56.100 0.029 0.000 1.182 20 R CB 0.303 30.622 30.300 0.032 0.000 1.084 20 R HN 0.178 nan 8.270 nan 0.000 0.528 21 T N 1.237 115.794 114.554 0.004 0.000 2.895 21 T HA 0.262 4.612 4.350 -0.000 0.000 0.283 21 T C -0.388 174.296 174.700 -0.028 0.000 1.014 21 T CA -0.505 61.584 62.100 -0.018 0.000 1.037 21 T CB 1.046 69.898 68.868 -0.028 0.000 1.006 21 T HN 0.551 nan 8.240 nan 0.000 0.468 22 c N 2.651 121.217 118.600 -0.056 0.000 2.536 22 c HA 0.389 4.958 4.570 -0.000 0.000 0.396 22 c C 0.778 174.786 174.090 -0.136 0.000 1.279 22 c CA -0.652 55.611 56.329 -0.110 0.000 2.148 22 c CB -0.009 42.419 42.510 -0.137 0.000 2.584 22 c HN 0.830 nan 8.230 nan 0.000 0.579 23 Q N 2.308 122.004 119.800 -0.174 0.000 2.294 23 Q HA 0.227 4.567 4.340 -0.000 0.000 0.257 23 Q C -0.072 175.752 176.000 -0.293 0.000 0.955 23 Q CA -0.015 55.691 55.803 -0.161 0.000 0.936 23 Q CB 0.710 29.410 28.738 -0.063 0.000 1.188 23 Q HN 0.831 nan 8.270 nan 0.000 0.420 24 S N 3.402 118.996 115.700 -0.177 0.000 2.558 24 S HA -0.094 4.376 4.470 -0.000 0.000 0.293 24 S C 0.064 174.635 174.600 -0.048 0.000 1.292 24 S CA -0.027 58.094 58.200 -0.133 0.000 1.063 24 S CB 0.207 63.371 63.200 -0.060 0.000 0.831 24 S HN 0.765 nan 8.310 nan 0.000 0.499 25 W N 1.742 123.090 121.300 0.080 0.000 2.595 25 W HA -0.041 4.620 4.660 0.001 0.000 0.257 25 W C 2.285 178.992 176.519 0.314 0.000 1.267 25 W CA 0.428 57.898 57.345 0.207 0.000 1.300 25 W CB -0.383 29.153 29.460 0.126 0.000 1.120 25 W HN 0.657 nan 8.180 nan 0.000 0.618 26 S N -1.045 114.851 115.700 0.326 0.000 2.395 26 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 26 S C 1.121 175.773 174.600 0.086 0.000 1.027 26 S CA 0.240 58.545 58.200 0.175 0.000 0.965 26 S CB -0.496 62.765 63.200 0.102 0.000 0.812 26 S HN 0.036 nan 8.310 nan 0.000 0.482 27 S N 1.945 117.705 115.700 0.101 0.000 2.516 27 S HA 0.197 4.667 4.470 -0.000 0.000 0.282 27 S C 0.711 175.329 174.600 0.030 0.000 1.286 27 S CA -0.262 57.968 58.200 0.049 0.000 1.066 27 S CB 0.063 63.287 63.200 0.040 0.000 0.884 27 S HN 0.184 nan 8.310 nan 0.000 0.491 28 M N 4.289 123.859 119.600 -0.049 0.000 2.530 28 M HA 0.137 4.617 4.480 -0.000 0.000 0.231 28 M C 0.001 176.265 176.300 -0.061 0.000 1.180 28 M CA 0.215 55.460 55.300 -0.092 0.000 0.985 28 M CB -1.198 31.334 32.600 -0.114 0.000 1.623 28 M HN 0.622 nan 8.290 nan 0.000 0.475 29 T N -2.301 112.226 114.554 -0.046 0.000 2.916 29 T HA 0.413 4.763 4.350 -0.000 0.000 0.298 29 T C -2.297 172.349 174.700 -0.090 0.000 1.031 29 T CA -1.210 60.837 62.100 -0.087 0.000 0.993 29 T CB 2.318 71.141 68.868 -0.076 0.000 1.045 29 T HN -0.137 nan 8.240 nan 0.000 0.454 30 P HA -0.055 nan 4.420 nan 0.000 0.216 30 P C 0.186 177.188 177.300 -0.497 0.000 1.153 30 P CA 1.020 63.887 63.100 -0.387 0.000 0.848 30 P CB 0.027 31.398 31.700 -0.549 0.000 0.787 31 H N 0.558 119.593 119.070 -0.057 0.000 2.489 31 H HA 0.259 4.815 4.556 -0.000 0.000 0.322 31 H C 0.716 175.964 175.328 -0.134 0.000 1.091 31 H CA -0.595 55.383 56.048 -0.116 0.000 1.291 31 H CB 0.848 30.499 29.762 -0.184 0.000 1.436 31 H HN 0.134 nan 8.280 nan 0.000 0.480 32 R N 3.384 123.864 120.500 -0.033 0.000 2.297 32 R HA 0.295 4.635 4.340 -0.000 0.000 0.308 32 R C -0.257 175.980 176.300 -0.105 0.000 1.029 32 R CA -0.585 55.464 56.100 -0.086 0.000 0.929 32 R CB 1.007 31.266 30.300 -0.070 0.000 1.046 32 R HN 0.800 nan 8.270 nan 0.000 0.461 33 H N 0.538 119.493 119.070 -0.192 0.000 2.966 33 H HA 0.230 4.785 4.556 -0.000 0.000 0.330 33 H C -0.658 174.717 175.328 0.078 0.000 1.292 33 H CA -1.004 54.983 56.048 -0.101 0.000 1.127 33 H CB 1.376 30.973 29.762 -0.275 0.000 1.863 33 H HN 0.444 nan 8.280 nan 0.000 0.543 34 Q N 0.131 120.081 119.800 0.248 0.000 2.171 34 Q HA 0.240 4.580 4.340 -0.000 0.000 0.218 34 Q C 0.504 176.783 176.000 0.465 0.000 0.822 34 Q CA -0.211 55.741 55.803 0.248 0.000 0.987 34 Q CB 1.146 30.020 28.738 0.227 0.000 1.144 34 Q HN 0.493 nan 8.270 nan 0.000 0.494 38 P HA -0.088 nan 4.420 nan 0.000 0.222 38 P C 0.950 178.276 177.300 0.043 0.000 1.142 38 P CA 1.192 64.340 63.100 0.079 0.000 0.788 38 P CB 0.029 31.772 31.700 0.073 0.000 0.767 39 E N -2.505 117.717 120.200 0.036 0.000 2.476 39 E HA 0.137 4.487 4.350 -0.000 0.000 0.196 39 E C 0.576 177.137 176.600 -0.065 0.000 1.029 39 E CA 0.070 56.464 56.400 -0.010 0.000 0.896 39 E CB -0.141 29.557 29.700 -0.002 0.000 1.012 39 E HN 0.216 nan 8.360 nan 0.000 0.475 40 N N -0.124 118.519 118.700 -0.094 0.000 2.430 40 N HA 0.065 4.804 4.740 -0.000 0.000 0.235 40 N C -0.749 174.281 175.510 -0.799 0.000 1.108 40 N CA 0.367 53.206 53.050 -0.352 0.000 0.834 40 N CB 0.539 38.924 38.487 -0.170 0.000 1.430 40 N HN 0.059 nan 8.380 nan 0.000 0.463 41 Y N 0.515 120.812 120.300 -0.005 0.000 2.748 41 Y HA 0.414 4.964 4.550 -0.000 0.000 0.359 41 Y C -1.839 174.033 175.900 -0.046 0.000 1.030 41 Y CA -1.879 56.203 58.100 -0.030 0.000 1.169 41 Y CB 1.611 40.039 38.460 -0.053 0.000 1.127 41 Y HN -0.017 nan 8.280 nan 0.000 0.644 42 P HA -0.100 nan 4.420 nan 0.000 0.223 42 P C 0.058 177.359 177.300 0.003 0.000 1.144 42 P CA 1.402 64.497 63.100 -0.007 0.000 0.783 42 P CB 0.401 32.084 31.700 -0.028 0.000 0.771 43 N N -0.144 118.566 118.700 0.016 0.000 2.541 43 N HA 0.077 4.817 4.740 -0.000 0.000 0.297 43 N C -0.325 175.181 175.510 -0.008 0.000 1.503 43 N CA 0.023 53.076 53.050 0.004 0.000 0.919 43 N CB 0.544 39.036 38.487 0.009 0.000 1.305 43 N HN 0.049 nan 8.380 nan 0.000 0.501 44 D N -0.395 119.985 120.400 -0.033 0.000 2.599 44 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 44 D C 1.238 177.439 176.300 -0.165 0.000 1.313 44 D CA -0.150 53.790 54.000 -0.101 0.000 0.815 44 D CB 0.519 41.238 40.800 -0.135 0.000 1.077 44 D HN 0.339 nan 8.370 nan 0.000 0.492 45 G N 1.418 110.154 108.800 -0.106 0.000 2.244 45 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.274 45 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.274 45 G C 0.720 175.553 174.900 -0.112 0.000 1.002 45 G CA -0.000 45.049 45.100 -0.085 0.000 0.740 45 G HN 0.462 nan 8.290 nan 0.000 0.516 46 L N 1.802 122.890 121.223 -0.225 0.000 3.864 46 L HA 0.035 4.375 4.340 -0.000 0.000 0.244 46 L C 0.824 177.684 176.870 -0.017 0.000 1.511 46 L CA 0.414 55.029 54.840 -0.375 0.000 1.053 46 L CB -1.187 40.603 42.059 -0.449 0.000 1.460 46 L HN 0.161 nan 8.230 nan 0.000 0.447 47 T N 1.233 115.834 114.554 0.079 0.000 2.856 47 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 47 T C 1.169 175.872 174.700 0.006 0.000 0.980 47 T CA -0.521 61.631 62.100 0.086 0.000 1.091 47 T CB 1.651 70.602 68.868 0.139 0.000 0.936 47 T HN 0.376 nan 8.240 nan 0.000 0.503 48 M N 2.157 121.710 119.600 -0.079 0.000 7.319 48 M HA -0.417 4.063 4.480 -0.000 0.000 0.310 48 M C 1.350 177.568 176.300 -0.136 0.000 0.480 48 M CA 2.606 57.776 55.300 -0.218 0.000 1.311 48 M CB -1.402 30.862 32.600 -0.560 0.000 0.421 48 M HN 0.903 nan 8.290 nan 0.000 0.722 49 N N -1.292 117.200 118.700 -0.347 0.000 2.159 49 N HA 0.196 4.936 4.740 -0.000 0.000 0.217 49 N C -0.566 174.908 175.510 -0.061 0.000 1.223 49 N CA -0.459 52.429 53.050 -0.270 0.000 0.896 49 N CB 0.286 38.633 38.487 -0.232 0.000 1.064 49 N HN 0.360 nan 8.380 nan 0.000 0.518 50 Y N 1.752 122.136 120.300 0.139 0.000 2.683 50 Y HA 0.012 4.561 4.550 -0.000 0.000 0.340 50 Y C 1.040 177.117 175.900 0.295 0.000 1.245 50 Y CA -1.659 56.544 58.100 0.172 0.000 1.485 50 Y CB 0.044 38.575 38.460 0.118 0.000 1.328 50 Y HN 0.129 nan 8.280 nan 0.000 0.603 51 c N 5.466 124.333 118.600 0.445 0.000 2.651 51 c HA 0.407 4.977 4.570 -0.000 0.000 0.410 51 c C 0.882 175.159 174.090 0.310 0.000 1.372 51 c CA -0.529 56.019 56.329 0.366 0.000 1.707 51 c CB -1.298 41.447 42.510 0.393 0.000 2.501 51 c HN 0.620 nan 8.230 nan 0.000 0.598 52 R N 2.012 122.576 120.500 0.107 0.000 2.950 52 R HA 0.509 4.849 4.340 -0.000 0.000 0.253 52 R C -0.295 175.718 176.300 -0.477 0.000 1.168 52 R CA -0.865 55.123 56.100 -0.186 0.000 1.014 52 R CB 0.562 30.571 30.300 -0.485 0.000 1.228 52 R HN 0.591 nan 8.270 nan 0.000 0.487 53 N N 0.944 119.395 118.700 -0.416 0.000 2.687 53 N HA 0.237 4.977 4.740 -0.000 0.000 0.275 53 N C -2.165 173.209 175.510 -0.226 0.000 1.789 53 N CA -1.427 51.441 53.050 -0.303 0.000 0.806 53 N CB 0.780 39.226 38.487 -0.069 0.000 1.256 53 N HN 0.218 nan 8.380 nan 0.000 0.500 54 P HA -0.049 nan 4.420 nan 0.000 0.219 54 P C -0.205 177.016 177.300 -0.131 0.000 1.146 54 P CA 1.317 64.219 63.100 -0.329 0.000 0.808 54 P CB 0.244 31.610 31.700 -0.557 0.000 0.779 55 D N -2.059 118.390 120.400 0.081 0.000 2.696 55 D HA 0.415 5.055 4.640 -0.000 0.000 0.269 55 D C 0.340 176.706 176.300 0.111 0.000 1.319 55 D CA -0.694 53.361 54.000 0.091 0.000 0.826 55 D CB -0.455 40.416 40.800 0.118 0.000 1.086 55 D HN 0.084 nan 8.370 nan 0.000 0.481 56 A N 0.165 123.048 122.820 0.106 0.000 2.869 56 A HA -0.227 4.093 4.320 -0.000 0.000 0.280 56 A C 0.432 178.087 177.584 0.118 0.000 1.458 56 A CA 0.953 53.045 52.037 0.092 0.000 0.776 56 A CB -2.041 16.995 19.000 0.059 0.000 1.028 56 A HN 0.487 nan 8.150 nan 0.000 0.547 57 D N -0.328 120.194 120.400 0.204 0.000 2.376 57 D HA 0.558 5.198 4.640 -0.000 0.000 0.281 57 D C 1.005 177.413 176.300 0.179 0.000 1.215 57 D CA 1.011 55.128 54.000 0.196 0.000 1.062 57 D CB 0.557 41.502 40.800 0.241 0.000 1.124 57 D HN 0.453 nan 8.370 nan 0.000 0.550 61 P HA 0.244 nan 4.420 nan 0.000 0.267 61 P C 0.082 177.441 177.300 0.098 0.000 1.200 61 P CA 0.012 63.051 63.100 -0.101 0.000 0.772 61 P CB 0.493 32.153 31.700 -0.066 0.000 0.855 62 W N 1.040 122.349 121.300 0.015 0.000 4.144 62 W HA 0.680 5.340 4.660 -0.000 0.000 0.424 62 W C -1.144 175.375 176.519 -0.000 0.000 1.350 62 W CA -0.609 56.673 57.345 -0.106 0.000 0.963 62 W CB 0.038 29.238 29.460 -0.432 0.000 2.002 62 W HN 0.694 nan 8.180 nan 0.000 0.639 63 c N -0.822 117.884 118.600 0.177 0.000 2.925 63 c HA 0.465 5.035 4.570 -0.000 0.000 0.364 63 c C -0.695 173.258 174.090 -0.229 0.000 1.118 63 c CA -1.262 54.916 56.329 -0.252 0.000 1.075 63 c CB -0.557 41.794 42.510 -0.264 0.000 1.398 63 c HN 0.542 nan 8.230 nan 0.000 0.543 64 F N 1.270 121.016 119.950 -0.340 0.000 2.390 64 F HA 0.663 5.190 4.527 -0.000 0.000 0.307 64 F C 1.432 177.120 175.800 -0.188 0.000 1.227 64 F CA 0.540 58.397 58.000 -0.238 0.000 1.179 64 F CB 0.796 39.643 39.000 -0.255 0.000 1.280 64 F HN 0.872 nan 8.300 nan 0.000 0.548 65 T N 0.702 115.330 114.554 0.124 0.000 2.924 65 T HA 0.219 4.569 4.350 -0.000 0.000 0.291 65 T C 0.767 175.586 174.700 0.199 0.000 1.045 65 T CA -0.702 61.463 62.100 0.108 0.000 1.015 65 T CB 1.509 70.416 68.868 0.066 0.000 1.103 65 T HN 0.661 nan 8.240 nan 0.000 0.496 66 M N 0.964 120.615 119.600 0.086 0.000 2.254 66 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 66 M C 0.352 176.689 176.300 0.061 0.000 1.066 66 M CA 1.221 56.549 55.300 0.045 0.000 1.123 66 M CB 0.125 32.730 32.600 0.009 0.000 1.388 66 M HN 0.481 nan 8.290 nan 0.000 0.425 67 D N 1.605 122.065 120.400 0.100 0.000 2.363 67 D HA 0.053 4.693 4.640 -0.000 0.000 0.263 67 D C -1.846 174.560 176.300 0.176 0.000 1.258 67 D CA -1.551 52.510 54.000 0.101 0.000 0.907 67 D CB 1.133 41.984 40.800 0.086 0.000 1.107 67 D HN 0.156 nan 8.370 nan 0.000 0.495 68 P HA -0.084 nan 4.420 nan 0.000 0.223 68 P C 1.059 178.445 177.300 0.143 0.000 1.144 68 P CA 0.687 63.781 63.100 -0.011 0.000 0.783 68 P CB 0.483 32.158 31.700 -0.040 0.000 0.771 69 S N -1.007 114.777 115.700 0.141 0.000 2.441 69 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 69 S C 0.965 175.637 174.600 0.120 0.000 1.043 69 S CA 0.191 58.461 58.200 0.117 0.000 0.948 69 S CB -0.045 63.194 63.200 0.064 0.000 0.810 69 S HN -0.022 nan 8.310 nan 0.000 0.504 70 I N 2.657 123.293 120.570 0.110 0.000 2.307 70 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 70 I C 1.073 177.131 176.117 -0.099 0.000 1.021 70 I CA -0.148 61.165 61.300 0.022 0.000 1.224 70 I CB 0.791 38.797 38.000 0.010 0.000 1.376 70 I HN 0.162 nan 8.210 nan 0.000 0.470 71 R N 6.109 126.450 120.500 -0.265 0.000 2.075 71 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 71 R C 0.141 176.255 176.300 -0.311 0.000 1.140 71 R CA 1.551 57.228 56.100 -0.706 0.000 0.928 71 R CB 0.378 30.497 30.300 -0.301 0.000 0.834 71 R HN 0.744 nan 8.270 nan 0.000 0.429 72 R N -0.961 119.413 120.500 -0.209 0.000 2.885 72 R HA 0.563 4.903 4.340 -0.000 0.000 0.260 72 R C -1.297 174.880 176.300 -0.205 0.000 1.107 72 R CA -0.917 55.034 56.100 -0.249 0.000 0.978 72 R CB 1.155 31.150 30.300 -0.508 0.000 1.227 72 R HN 0.118 nan 8.270 nan 0.000 0.473 73 E N -0.930 119.149 120.200 -0.202 0.000 2.392 73 E HA 0.210 4.560 4.350 -0.000 0.000 0.281 73 E C -1.213 175.297 176.600 -0.149 0.000 1.088 73 E CA -0.758 55.559 56.400 -0.138 0.000 0.850 73 E CB 1.284 30.977 29.700 -0.012 0.000 1.267 73 E HN 0.394 nan 8.360 nan 0.000 0.438 74 Y N -0.035 120.298 120.300 0.056 0.000 2.183 74 Y HA 0.148 4.698 4.550 -0.000 0.000 0.380 74 Y C 0.743 176.710 175.900 0.112 0.000 1.308 74 Y CA 0.112 58.278 58.100 0.110 0.000 1.813 74 Y CB 0.464 38.957 38.460 0.054 0.000 1.584 74 Y HN 0.383 nan 8.280 nan 0.000 0.665 75 c N 0.607 119.367 118.600 0.266 0.000 2.529 75 c HA 0.250 4.820 4.570 -0.000 0.000 0.329 75 c C 0.389 174.575 174.090 0.161 0.000 1.194 75 c CA -1.208 55.254 56.329 0.221 0.000 1.779 75 c CB 1.028 43.676 42.510 0.229 0.000 2.322 75 c HN 0.725 nan 8.230 nan 0.000 0.500 76 N N 1.931 120.735 118.700 0.172 0.000 3.193 76 N HA 0.342 5.082 4.740 -0.000 0.000 0.312 76 N C -0.933 174.427 175.510 -0.249 0.000 1.261 76 N CA 0.352 53.420 53.050 0.030 0.000 1.208 76 N CB -0.446 38.120 38.487 0.131 0.000 1.471 76 N HN 0.467 nan 8.380 nan 0.000 0.548 77 L N -0.436 120.699 121.223 -0.147 0.000 2.354 77 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 77 L C 0.763 177.611 176.870 -0.037 0.000 1.005 77 L CA -0.823 53.903 54.840 -0.190 0.000 0.819 77 L CB 1.930 43.888 42.059 -0.168 0.000 1.311 77 L HN 0.107 nan 8.230 nan 0.000 0.423 78 T N 1.471 115.915 114.554 -0.184 0.000 2.824 78 T HA 0.219 4.569 4.350 -0.000 0.000 0.277 78 T C 0.105 174.494 174.700 -0.518 0.000 0.975 78 T CA -0.548 61.409 62.100 -0.238 0.000 0.966 78 T CB 0.902 69.632 68.868 -0.230 0.000 1.054 78 T HN 0.445 nan 8.240 nan 0.000 0.533 79 R N 2.317 122.529 120.500 -0.480 0.000 2.205 79 R HA 0.283 4.622 4.340 -0.000 0.000 0.342 79 R C 0.285 176.228 176.300 -0.596 0.000 1.058 79 R CA -0.422 55.222 56.100 -0.759 0.000 0.904 79 R CB -0.857 29.204 30.300 -0.398 0.000 1.089 79 R HN 0.823 nan 8.270 nan 0.000 0.471 80 c N 0.000 118.152 118.600 -0.746 0.000 0.000 80 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 80 c CA 0.000 55.987 56.329 -0.570 0.000 0.000 80 c CB 0.000 41.998 42.510 -0.853 0.000 0.000 80 c HN 0.000 nan 8.230 nan 0.000 0.000