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 1tpk_1_C DATA FIRST_RESID -3 DATA SEQUENCE GNSDcYFGNG SAYRGTHSLT ESGAScLPWN SMILIGKVYT AQNPSQALGL DATA SEQUENCE KHNYcRNPDG DAXKPWcHVL KNRLTWEYcD VPScST 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -3 G C 0.000 174.786 174.900 -0.189 0.000 0.946 -3 G CA 0.000 44.998 45.100 -0.169 0.000 0.502 -2 N N -0.211 118.415 118.700 -0.123 0.000 2.007 -2 N HA -0.167 4.573 4.740 0.001 0.000 0.197 -2 N C 0.692 176.189 175.510 -0.022 0.000 1.050 -2 N CA 1.870 54.861 53.050 -0.097 0.000 0.856 -2 N CB -0.232 38.220 38.487 -0.059 0.000 1.050 -2 N HN 0.857 nan 8.380 nan 0.000 0.423 -1 S N 1.225 116.931 115.700 0.009 0.000 3.802 -1 S HA -0.112 4.358 4.470 0.001 0.000 0.420 -1 S C -0.172 174.575 174.600 0.245 0.000 0.756 -1 S CA 0.384 58.636 58.200 0.087 0.000 1.307 -1 S CB -0.481 62.724 63.200 0.009 0.000 1.668 -1 S HN 0.498 nan 8.310 nan 0.000 0.576 0 D N 0.512 121.010 120.400 0.164 0.000 2.347 0 D HA 0.109 4.749 4.640 0.001 0.000 0.215 0 D C 1.069 177.432 176.300 0.105 0.000 0.976 0 D CA 1.268 55.380 54.000 0.187 0.000 0.884 0 D CB -0.138 40.712 40.800 0.084 0.000 0.915 0 D HN 0.838 nan 8.370 nan 0.000 0.526 1 c N -0.898 117.720 118.600 0.031 0.000 3.312 1 c HA 0.651 5.222 4.570 0.001 0.000 0.332 1 c C -1.127 172.865 174.090 -0.164 0.000 1.340 1 c CA -1.541 54.697 56.329 -0.151 0.000 1.265 1 c CB 0.437 42.773 42.510 -0.289 0.000 1.563 1 c HN 0.221 nan 8.230 nan 0.000 0.471 2 Y N -0.425 119.689 120.300 -0.310 0.000 2.446 2 Y HA 0.881 5.431 4.550 0.000 0.000 0.338 2 Y C -0.957 174.725 175.900 -0.364 0.000 1.055 2 Y CA -1.740 56.217 58.100 -0.239 0.000 1.101 2 Y CB 0.484 38.791 38.460 -0.255 0.000 1.221 2 Y HN 0.606 nan 8.280 nan 0.000 0.460 3 F N 1.999 122.006 119.950 0.095 0.000 2.399 3 F HA 0.618 5.145 4.527 0.001 0.000 0.328 3 F C 1.252 177.137 175.800 0.141 0.000 1.084 3 F CA 0.376 58.395 58.000 0.033 0.000 1.053 3 F CB 1.209 40.238 39.000 0.048 0.000 1.209 3 F HN 1.033 nan 8.300 nan 0.000 0.502 4 G N 2.336 111.307 108.800 0.285 0.000 2.583 4 G HA2 -0.382 3.578 3.960 0.001 0.000 0.292 4 G HA3 -0.382 3.578 3.960 0.001 0.000 0.292 4 G C 0.520 175.589 174.900 0.282 0.000 1.203 4 G CA 0.479 45.715 45.100 0.226 0.000 0.987 4 G HN 0.973 nan 8.290 nan 0.000 0.554 5 N N 2.042 120.879 118.700 0.228 0.000 2.235 5 N HA 0.416 5.157 4.740 0.001 0.000 0.209 5 N C 1.508 177.053 175.510 0.060 0.000 1.122 5 N CA 1.238 54.394 53.050 0.175 0.000 0.845 5 N CB 0.278 38.821 38.487 0.093 0.000 1.004 5 N HN 2.428 nan 8.380 nan 0.000 0.499 6 G N 0.221 109.142 108.800 0.201 0.000 2.137 6 G HA2 -0.338 3.623 3.960 0.001 0.000 0.237 6 G HA3 -0.338 3.623 3.960 0.001 0.000 0.237 6 G C 0.871 175.840 174.900 0.115 0.000 1.002 6 G CA 0.593 45.758 45.100 0.108 0.000 0.702 6 G HN 0.613 nan 8.290 nan 0.000 0.515 7 S N -1.098 114.671 115.700 0.115 0.000 2.453 7 S HA 0.362 4.832 4.470 0.001 0.000 0.231 7 S C 2.318 176.974 174.600 0.094 0.000 1.005 7 S CA 1.284 59.532 58.200 0.081 0.000 0.949 7 S CB 0.082 63.320 63.200 0.063 0.000 0.774 7 S HN 1.633 nan 8.310 nan 0.000 0.510 8 A N 0.076 122.979 122.820 0.139 0.000 2.218 8 A HA 0.304 4.624 4.320 0.001 0.000 0.209 8 A C 0.541 178.213 177.584 0.148 0.000 1.168 8 A CA -0.370 51.743 52.037 0.127 0.000 0.804 8 A CB -0.616 18.467 19.000 0.139 0.000 0.834 8 A HN 0.573 nan 8.150 nan 0.000 0.482 9 Y N 1.453 121.795 120.300 0.070 0.000 2.632 9 Y HA 0.237 4.787 4.550 0.000 0.000 0.329 9 Y C 0.531 176.438 175.900 0.012 0.000 1.174 9 Y CA 0.203 58.337 58.100 0.056 0.000 1.469 9 Y CB 0.498 38.992 38.460 0.056 0.000 1.242 9 Y HN 0.076 nan 8.280 nan 0.000 0.540 10 R N 5.113 125.241 120.500 -0.619 0.000 2.688 10 R HA 0.253 4.593 4.340 0.001 0.000 0.396 10 R C 0.113 176.029 176.300 -0.641 0.000 1.081 10 R CA 0.043 55.862 56.100 -0.468 0.000 1.093 10 R CB 0.513 30.679 30.300 -0.224 0.000 1.338 10 R HN 0.885 nan 8.270 nan 0.000 0.613 11 G N -0.209 107.855 108.800 -1.227 0.000 2.557 11 G HA2 0.216 4.176 3.960 0.001 0.000 0.292 11 G HA3 0.216 4.176 3.960 0.001 0.000 0.292 11 G C 0.618 175.219 174.900 -0.498 0.000 1.237 11 G CA -0.126 44.523 45.100 -0.751 0.000 0.978 11 G HN 0.118 nan 8.290 nan 0.000 0.498 12 T N -2.770 111.512 114.554 -0.455 0.000 3.214 12 T HA 0.260 4.610 4.350 0.001 0.000 0.264 12 T C 0.466 175.021 174.700 -0.243 0.000 1.012 12 T CA -0.300 61.258 62.100 -0.902 0.000 0.901 12 T CB -0.529 67.789 68.868 -0.917 0.000 1.070 12 T HN 0.487 nan 8.240 nan 0.000 0.561 13 H N 1.888 120.986 119.070 0.048 0.000 2.690 13 H HA 0.336 4.892 4.556 0.001 0.000 0.365 13 H C 0.672 176.134 175.328 0.225 0.000 1.142 13 H CA 0.818 56.955 56.048 0.147 0.000 1.417 13 H CB 1.093 30.954 29.762 0.164 0.000 1.446 13 H HN 0.516 nan 8.280 nan 0.000 0.599 14 S N 1.612 117.494 115.700 0.303 0.000 3.004 14 S HA 0.200 4.671 4.470 0.001 0.000 0.244 14 S C -0.359 174.336 174.600 0.159 0.000 0.870 14 S CA -0.507 57.843 58.200 0.249 0.000 1.267 14 S CB -0.230 63.134 63.200 0.272 0.000 1.208 14 S HN 0.275 nan 8.310 nan 0.000 0.624 15 L N 2.605 123.923 121.223 0.157 0.000 2.331 15 L HA 0.708 5.048 4.340 0.001 0.000 0.275 15 L C 0.865 177.798 176.870 0.105 0.000 1.022 15 L CA -0.598 54.307 54.840 0.108 0.000 0.812 15 L CB 1.991 44.108 42.059 0.096 0.000 1.257 15 L HN 0.365 nan 8.230 nan 0.000 0.435 16 T N -2.479 112.120 114.554 0.075 0.000 2.833 16 T HA 0.206 4.556 4.350 0.001 0.000 0.292 16 T C 0.838 175.576 174.700 0.064 0.000 1.031 16 T CA -0.497 61.648 62.100 0.075 0.000 0.937 16 T CB 0.887 69.783 68.868 0.047 0.000 1.256 16 T HN 0.645 nan 8.240 nan 0.000 0.551 17 E N 0.303 120.541 120.200 0.064 0.000 2.150 17 E HA -0.077 4.274 4.350 0.001 0.000 0.193 17 E C 2.050 178.668 176.600 0.029 0.000 0.985 17 E CA 1.281 57.712 56.400 0.052 0.000 0.814 17 E CB -0.112 29.626 29.700 0.064 0.000 0.752 17 E HN 0.755 nan 8.360 nan 0.000 0.466 18 S N -0.828 114.881 115.700 0.014 0.000 2.701 18 S HA 0.195 4.666 4.470 0.001 0.000 0.220 18 S C 1.424 176.029 174.600 0.008 0.000 0.954 18 S CA 0.256 58.457 58.200 0.002 0.000 0.936 18 S CB 0.417 63.606 63.200 -0.017 0.000 0.777 18 S HN 0.362 nan 8.310 nan 0.000 0.518 19 G N 0.269 109.082 108.800 0.021 0.000 2.176 19 G HA2 -0.123 3.837 3.960 0.001 0.000 0.253 19 G HA3 -0.123 3.837 3.960 0.001 0.000 0.253 19 G C 0.276 175.190 174.900 0.023 0.000 0.979 19 G CA -0.083 45.031 45.100 0.024 0.000 0.641 19 G HN 1.246 nan 8.290 nan 0.000 0.530 20 A N -0.310 122.522 122.820 0.019 0.000 2.304 20 A HA 0.803 5.124 4.320 0.001 0.000 0.271 20 A C 0.663 178.263 177.584 0.025 0.000 1.091 20 A CA 0.800 52.846 52.037 0.015 0.000 0.812 20 A CB 1.053 20.053 19.000 0.001 0.000 1.056 20 A HN 1.186 nan 8.150 nan 0.000 0.489 21 S N -0.407 115.303 115.700 0.018 0.000 2.442 21 S HA 0.384 4.854 4.470 0.001 0.000 0.297 21 S C -0.083 174.519 174.600 0.004 0.000 1.131 21 S CA -0.570 57.644 58.200 0.022 0.000 1.092 21 S CB -0.071 63.140 63.200 0.018 0.000 0.998 21 S HN 0.786 nan 8.310 nan 0.000 0.478 22 c N 5.343 123.945 118.600 0.004 0.000 2.634 22 c HA 0.159 4.730 4.570 0.001 0.000 0.417 22 c C 0.874 174.906 174.090 -0.097 0.000 1.334 22 c CA -0.580 55.716 56.329 -0.055 0.000 1.829 22 c CB -1.289 41.181 42.510 -0.066 0.000 2.665 22 c HN 0.694 nan 8.230 nan 0.000 0.614 23 L N 4.608 125.745 121.223 -0.142 0.000 2.453 23 L HA 0.268 4.609 4.340 0.001 0.000 0.261 23 L C -1.975 174.737 176.870 -0.263 0.000 1.179 23 L CA -1.309 53.441 54.840 -0.149 0.000 0.813 23 L CB 0.239 42.230 42.059 -0.113 0.000 1.110 23 L HN 0.361 nan 8.230 nan 0.000 0.466 24 P HA 0.008 nan 4.420 nan 0.000 0.275 24 P C -0.470 176.742 177.300 -0.146 0.000 1.227 24 P CA -0.049 62.952 63.100 -0.164 0.000 0.781 24 P CB 0.445 32.097 31.700 -0.080 0.000 0.906 25 W N 1.471 122.714 121.300 -0.096 0.000 2.465 25 W HA -0.089 4.572 4.660 0.001 0.000 0.268 25 W C 1.572 178.047 176.519 -0.072 0.000 1.242 25 W CA 0.589 57.898 57.345 -0.060 0.000 1.248 25 W CB -0.619 28.761 29.460 -0.133 0.000 1.118 25 W HN 0.391 nan 8.180 nan 0.000 0.587 26 N N -0.192 118.555 118.700 0.079 0.000 2.268 26 N HA 0.012 4.753 4.740 0.001 0.000 0.204 26 N C 0.214 175.724 175.510 -0.000 0.000 1.124 26 N CA 0.194 53.260 53.050 0.026 0.000 0.838 26 N CB -0.339 38.143 38.487 -0.008 0.000 0.994 26 N HN -0.144 nan 8.380 nan 0.000 0.489 27 S N 0.366 116.058 115.700 -0.013 0.000 2.564 27 S HA 0.146 4.616 4.470 0.001 0.000 0.278 27 S C 1.416 175.999 174.600 -0.028 0.000 1.333 27 S CA -0.514 57.668 58.200 -0.030 0.000 1.048 27 S CB 0.402 63.571 63.200 -0.051 0.000 0.900 27 S HN 0.105 nan 8.310 nan 0.000 0.505 28 M N 4.452 124.036 119.600 -0.026 0.000 2.460 28 M HA -0.005 4.475 4.480 0.001 0.000 0.263 28 M C 1.635 177.916 176.300 -0.032 0.000 1.071 28 M CA 1.047 56.333 55.300 -0.024 0.000 1.096 28 M CB -0.906 31.683 32.600 -0.019 0.000 1.408 28 M HN 0.722 nan 8.290 nan 0.000 0.463 29 I N 0.229 120.775 120.570 -0.040 0.000 2.454 29 I HA -0.258 3.913 4.170 0.001 0.000 0.254 29 I C 1.734 177.808 176.117 -0.071 0.000 1.156 29 I CA 0.956 62.227 61.300 -0.048 0.000 1.433 29 I CB -0.177 37.794 38.000 -0.048 0.000 1.082 29 I HN 0.237 nan 8.210 nan 0.000 0.432 30 L N 0.926 122.095 121.223 -0.090 0.000 2.612 30 L HA 0.097 4.437 4.340 0.001 0.000 0.230 30 L C 0.535 177.364 176.870 -0.068 0.000 1.140 30 L CA -0.310 54.451 54.840 -0.131 0.000 0.896 30 L CB -0.217 41.747 42.059 -0.159 0.000 1.065 30 L HN 0.084 nan 8.230 nan 0.000 0.447 31 I N 1.681 122.227 120.570 -0.041 0.000 2.742 31 I HA 0.002 4.173 4.170 0.001 0.000 0.287 31 I C 1.462 177.565 176.117 -0.024 0.000 1.186 31 I CA 1.191 62.476 61.300 -0.025 0.000 1.417 31 I CB -0.253 37.735 38.000 -0.019 0.000 1.377 31 I HN 0.421 nan 8.210 nan 0.000 0.556 32 G N 5.602 114.391 108.800 -0.018 0.000 2.213 32 G HA2 -0.194 3.767 3.960 0.001 0.000 0.226 32 G HA3 -0.194 3.767 3.960 0.001 0.000 0.226 32 G C 0.482 175.378 174.900 -0.006 0.000 0.992 32 G CA -0.442 44.650 45.100 -0.013 0.000 0.632 32 G HN 0.456 nan 8.290 nan 0.000 0.511 33 K N 0.529 120.925 120.400 -0.006 0.000 2.126 33 K HA 0.628 4.948 4.320 0.001 0.000 0.257 33 K C 1.552 178.176 176.600 0.040 0.000 1.007 33 K CA -0.101 56.207 56.287 0.035 0.000 0.928 33 K CB 1.621 34.120 32.500 -0.001 0.000 1.013 33 K HN 0.050 nan 8.250 nan 0.000 0.473 34 V N 0.893 120.832 119.914 0.043 0.000 2.446 34 V HA -0.094 4.026 4.120 0.001 0.000 0.244 34 V C 0.271 176.207 176.094 -0.263 0.000 1.039 34 V CA 1.110 63.302 62.300 -0.181 0.000 1.045 34 V CB -0.266 31.349 31.823 -0.348 0.000 0.681 34 V HN 0.510 nan 8.190 nan 0.000 0.459 35 Y N 1.852 122.340 120.300 0.312 0.000 2.802 35 Y HA 0.480 5.031 4.550 0.000 0.000 0.330 35 Y C 0.713 176.930 175.900 0.529 0.000 1.193 35 Y CA -0.394 57.923 58.100 0.361 0.000 1.427 35 Y CB 0.267 38.994 38.460 0.445 0.000 1.357 35 Y HN 0.237 nan 8.280 nan 0.000 0.501 36 T N -2.672 112.105 114.554 0.372 0.000 2.858 36 T HA 0.695 5.045 4.350 0.001 0.000 0.285 36 T C 1.083 175.885 174.700 0.170 0.000 1.052 36 T CA -0.379 61.920 62.100 0.333 0.000 1.009 36 T CB 1.474 70.442 68.868 0.167 0.000 1.241 36 T HN 0.276 nan 8.240 nan 0.000 0.542 37 A N -0.463 122.437 122.820 0.134 0.000 2.119 37 A HA 0.081 4.402 4.320 0.001 0.000 0.217 37 A C 2.070 179.660 177.584 0.008 0.000 1.153 37 A CA 0.782 52.836 52.037 0.027 0.000 0.692 37 A CB -0.793 18.214 19.000 0.013 0.000 0.799 37 A HN 0.825 nan 8.150 nan 0.000 0.458 38 Q N 0.019 119.830 119.800 0.020 0.000 2.403 38 Q HA 0.022 4.362 4.340 0.001 0.000 0.203 38 Q C 0.138 176.130 176.000 -0.013 0.000 0.932 38 Q CA -0.398 55.405 55.803 0.000 0.000 0.945 38 Q CB -0.032 28.706 28.738 0.000 0.000 1.045 38 Q HN 0.629 nan 8.270 nan 0.000 0.511 39 N N 1.738 120.430 118.700 -0.014 0.000 2.412 39 N HA -0.049 4.691 4.740 0.001 0.000 0.254 39 N C -2.040 173.451 175.510 -0.031 0.000 1.232 39 N CA -0.817 52.208 53.050 -0.042 0.000 0.880 39 N CB 1.118 39.580 38.487 -0.042 0.000 1.076 39 N HN -0.059 nan 8.380 nan 0.000 0.458 40 P HA 0.023 nan 4.420 nan 0.000 0.226 40 P C -0.298 176.994 177.300 -0.014 0.000 1.153 40 P CA 0.781 63.868 63.100 -0.021 0.000 0.777 40 P CB 0.363 32.050 31.700 -0.021 0.000 0.794 41 S N 0.856 116.551 115.700 -0.009 0.000 2.592 41 S HA 0.115 4.585 4.470 0.001 0.000 0.305 41 S C 0.857 175.453 174.600 -0.006 0.000 1.118 41 S CA -0.390 57.811 58.200 0.002 0.000 1.075 41 S CB -0.167 63.049 63.200 0.027 0.000 1.107 41 S HN 0.116 nan 8.310 nan 0.000 0.503 42 Q N 1.738 121.518 119.800 -0.033 0.000 1.794 42 Q HA -0.432 3.908 4.340 0.001 0.000 0.174 42 Q C 1.980 177.967 176.000 -0.023 0.000 2.938 42 Q CA 2.305 58.094 55.803 -0.023 0.000 0.214 42 Q CB -1.441 27.290 28.738 -0.013 0.000 0.249 42 Q HN 0.833 nan 8.270 nan 0.000 0.366 43 A N 0.173 122.983 122.820 -0.016 0.000 1.917 43 A HA -0.174 4.146 4.320 0.001 0.000 0.219 43 A C 2.000 179.571 177.584 -0.022 0.000 1.182 43 A CA 2.142 54.172 52.037 -0.012 0.000 0.633 43 A CB -0.653 18.346 19.000 -0.002 0.000 0.819 43 A HN 0.438 nan 8.150 nan 0.000 0.448 44 L N -1.510 119.691 121.223 -0.036 0.000 2.554 44 L HA 0.196 4.536 4.340 0.001 0.000 0.226 44 L C 1.687 178.479 176.870 -0.130 0.000 1.137 44 L CA 0.476 55.273 54.840 -0.071 0.000 0.863 44 L CB -0.347 41.673 42.059 -0.065 0.000 0.985 44 L HN 0.602 nan 8.230 nan 0.000 0.451 45 G N 0.781 109.520 108.800 -0.102 0.000 2.143 45 G HA2 -0.270 3.690 3.960 0.001 0.000 0.248 45 G HA3 -0.270 3.690 3.960 0.001 0.000 0.248 45 G C 0.134 174.939 174.900 -0.158 0.000 0.991 45 G CA -0.222 44.831 45.100 -0.077 0.000 0.689 45 G HN 0.239 nan 8.290 nan 0.000 0.522 46 L N 0.321 121.346 121.223 -0.329 0.000 2.261 46 L HA 0.331 4.672 4.340 0.001 0.000 0.289 46 L C 0.976 177.635 176.870 -0.352 0.000 1.059 46 L CA -0.476 53.987 54.840 -0.628 0.000 0.816 46 L CB 1.030 42.745 42.059 -0.572 0.000 1.191 46 L HN 0.034 nan 8.230 nan 0.000 0.431 47 K N 4.311 124.556 120.400 -0.258 0.000 2.715 47 K HA 0.129 4.450 4.320 0.001 0.000 0.248 47 K C -0.635 175.883 176.600 -0.136 0.000 1.276 47 K CA -0.101 56.096 56.287 -0.150 0.000 1.209 47 K CB -0.493 31.979 32.500 -0.045 0.000 1.509 47 K HN 0.609 nan 8.250 nan 0.000 0.261 48 H N -2.114 116.923 119.070 -0.056 0.000 2.902 48 H HA 0.194 4.750 4.556 0.000 0.000 0.297 48 H C -0.629 174.606 175.328 -0.154 0.000 1.406 48 H CA -1.309 54.578 56.048 -0.269 0.000 1.134 48 H CB 0.211 29.578 29.762 -0.658 0.000 1.833 48 H HN 0.031 nan 8.280 nan 0.000 0.527 49 N N -0.049 118.599 118.700 -0.087 0.000 2.416 49 N HA 0.086 4.826 4.740 0.001 0.000 0.267 49 N C -1.223 174.396 175.510 0.182 0.000 1.294 49 N CA -0.337 52.710 53.050 -0.005 0.000 0.891 49 N CB -0.216 38.225 38.487 -0.077 0.000 1.238 49 N HN 0.375 nan 8.380 nan 0.000 0.508 50 Y N 0.507 121.141 120.300 0.557 0.000 2.304 50 Y HA 0.291 4.841 4.550 0.000 0.000 0.327 50 Y C 1.184 177.357 175.900 0.455 0.000 1.209 50 Y CA -1.779 56.509 58.100 0.313 0.000 1.299 50 Y CB 0.515 38.985 38.460 0.017 0.000 1.249 50 Y HN 0.056 nan 8.280 nan 0.000 0.519 51 c N 5.692 124.600 118.600 0.513 0.000 2.592 51 c HA 0.245 4.815 4.570 0.001 0.000 0.408 51 c C 0.578 174.880 174.090 0.353 0.000 1.436 51 c CA -0.507 56.045 56.329 0.371 0.000 1.595 51 c CB -1.566 41.084 42.510 0.233 0.000 2.487 51 c HN 0.547 nan 8.230 nan 0.000 0.610 52 R N 2.670 123.280 120.500 0.184 0.000 2.795 52 R HA 0.383 4.723 4.340 0.001 0.000 0.275 52 R C -0.731 175.406 176.300 -0.273 0.000 0.981 52 R CA -0.726 55.339 56.100 -0.059 0.000 0.917 52 R CB 1.248 31.336 30.300 -0.354 0.000 1.202 52 R HN 0.616 nan 8.270 nan 0.000 0.469 53 N N 2.657 121.280 118.700 -0.128 0.000 2.898 53 N HA 0.233 4.973 4.740 0.001 0.000 0.245 53 N C -1.940 173.539 175.510 -0.053 0.000 1.185 53 N CA -1.823 51.224 53.050 -0.004 0.000 0.879 53 N CB 0.935 39.454 38.487 0.054 0.000 1.157 53 N HN 0.249 nan 8.380 nan 0.000 0.503 54 P HA 0.151 nan 4.420 nan 0.000 0.255 54 P C -0.507 176.638 177.300 -0.258 0.000 1.248 54 P CA 0.514 63.483 63.100 -0.218 0.000 0.807 54 P CB 0.470 31.975 31.700 -0.324 0.000 1.150 55 D N -2.229 118.036 120.400 -0.224 0.000 2.594 55 D HA 0.141 4.781 4.640 0.001 0.000 0.256 55 D C 1.023 177.272 176.300 -0.085 0.000 1.393 55 D CA -0.325 53.533 54.000 -0.237 0.000 0.797 55 D CB -0.772 39.705 40.800 -0.538 0.000 1.110 55 D HN 0.066 nan 8.370 nan 0.000 0.495 56 G N 0.952 109.738 108.800 -0.024 0.000 2.273 56 G HA2 -0.286 3.674 3.960 0.001 0.000 0.280 56 G HA3 -0.286 3.674 3.960 0.001 0.000 0.280 56 G C -0.060 174.842 174.900 0.003 0.000 1.047 56 G CA 0.443 45.546 45.100 0.005 0.000 0.869 56 G HN 0.519 nan 8.290 nan 0.000 0.502 57 D N -0.165 120.245 120.400 0.017 0.000 2.398 57 D HA 0.659 5.300 4.640 0.001 0.000 0.264 57 D C 1.458 177.812 176.300 0.090 0.000 1.263 57 D CA 0.431 54.447 54.000 0.027 0.000 1.037 57 D CB 0.531 41.309 40.800 -0.037 0.000 1.101 57 D HN 0.632 nan 8.370 nan 0.000 0.551 61 P HA 0.007 nan 4.420 nan 0.000 0.264 61 P C -0.868 176.561 177.300 0.215 0.000 1.183 61 P CA 0.198 63.253 63.100 -0.075 0.000 0.763 61 P CB 0.123 31.624 31.700 -0.331 0.000 0.807 62 W N 2.349 123.735 121.300 0.142 0.000 3.060 62 W HA 0.685 5.346 4.660 0.000 0.000 0.346 62 W C -1.466 175.161 176.519 0.180 0.000 1.194 62 W CA -1.017 56.436 57.345 0.180 0.000 1.105 62 W CB 0.347 29.923 29.460 0.193 0.000 1.487 62 W HN 0.511 nan 8.180 nan 0.000 0.592 63 c N -0.864 117.880 118.600 0.239 0.000 3.239 63 c HA 0.514 5.084 4.570 0.001 0.000 0.317 63 c C -0.223 173.853 174.090 -0.023 0.000 1.310 63 c CA -0.861 55.330 56.329 -0.230 0.000 1.371 63 c CB 1.346 43.707 42.510 -0.249 0.000 1.714 63 c HN 0.788 nan 8.230 nan 0.000 0.473 64 H N 0.611 119.558 119.070 -0.205 0.000 2.815 64 H HA 0.508 5.065 4.556 0.000 0.000 0.350 64 H C 0.326 175.631 175.328 -0.037 0.000 1.080 64 H CA 1.021 57.090 56.048 0.035 0.000 1.433 64 H CB 1.339 31.075 29.762 -0.042 0.000 1.432 64 H HN 0.906 nan 8.280 nan 0.000 0.592 65 V N 1.174 121.173 119.914 0.143 0.000 3.078 65 V HA 0.469 4.590 4.120 0.001 0.000 0.311 65 V C -0.517 175.595 176.094 0.030 0.000 1.138 65 V CA -1.186 61.140 62.300 0.044 0.000 1.007 65 V CB 2.359 34.190 31.823 0.013 0.000 1.045 65 V HN 0.490 nan 8.190 nan 0.000 0.432 66 L N 2.666 123.892 121.223 0.004 0.000 2.272 66 L HA 0.592 4.932 4.340 0.001 0.000 0.289 66 L C 0.105 176.968 176.870 -0.012 0.000 1.032 66 L CA -0.350 54.488 54.840 -0.003 0.000 0.810 66 L CB 1.351 43.405 42.059 -0.007 0.000 1.205 66 L HN 0.659 nan 8.230 nan 0.000 0.422 67 K N 3.997 124.387 120.400 -0.018 0.000 2.449 67 K HA 0.227 4.547 4.320 0.001 0.000 0.257 67 K C -0.624 175.963 176.600 -0.021 0.000 0.989 67 K CA -0.687 55.584 56.287 -0.026 0.000 0.916 67 K CB 1.065 33.538 32.500 -0.045 0.000 1.136 67 K HN 0.484 nan 8.250 nan 0.000 0.439 68 N N 3.071 121.761 118.700 -0.017 0.000 2.708 68 N HA -0.189 4.551 4.740 0.001 0.000 0.255 68 N C -1.181 174.322 175.510 -0.011 0.000 1.046 68 N CA 0.636 53.678 53.050 -0.014 0.000 0.715 68 N CB -0.776 37.701 38.487 -0.015 0.000 0.895 68 N HN 0.747 nan 8.380 nan 0.000 0.545 69 R N -2.203 118.291 120.500 -0.010 0.000 3.079 69 R HA -0.214 4.127 4.340 0.001 0.000 0.254 69 R C -0.691 175.606 176.300 -0.007 0.000 0.900 69 R CA 0.528 56.623 56.100 -0.008 0.000 0.641 69 R CB -1.327 28.968 30.300 -0.008 0.000 1.307 69 R HN 0.315 nan 8.270 nan 0.000 0.477 70 L N 0.202 121.432 121.223 0.013 0.000 2.491 70 L HA 0.464 4.805 4.340 0.001 0.000 0.267 70 L C -0.197 176.712 176.870 0.064 0.000 0.971 70 L CA 0.025 54.884 54.840 0.032 0.000 0.857 70 L CB 2.140 44.212 42.059 0.020 0.000 1.226 70 L HN 0.285 nan 8.230 nan 0.000 0.408 71 T N 3.490 118.087 114.554 0.070 0.000 2.572 71 T HA 0.742 5.092 4.350 0.001 0.000 0.244 71 T C -1.820 172.988 174.700 0.181 0.000 0.860 71 T CA -0.249 61.895 62.100 0.074 0.000 1.125 71 T CB 0.842 69.672 68.868 -0.064 0.000 1.491 71 T HN 0.620 nan 8.240 nan 0.000 0.532 72 W N 0.352 121.671 121.300 0.032 0.000 3.074 72 W HA 0.821 5.481 4.660 0.001 0.000 0.332 72 W C -1.600 174.890 176.519 -0.048 0.000 1.253 72 W CA -0.724 56.652 57.345 0.051 0.000 1.180 72 W CB 0.795 30.286 29.460 0.052 0.000 1.445 72 W HN 0.779 nan 8.180 nan 0.000 0.573 73 E N 0.162 120.309 120.200 -0.088 0.000 2.407 73 E HA 0.339 4.689 4.350 0.001 0.000 0.279 73 E C -1.709 174.881 176.600 -0.016 0.000 1.012 73 E CA -0.775 55.378 56.400 -0.412 0.000 0.800 73 E CB 2.596 32.159 29.700 -0.228 0.000 1.276 73 E HN 0.314 nan 8.360 nan 0.000 0.452 74 Y N 0.140 120.501 120.300 0.102 0.000 2.379 74 Y HA 0.133 4.683 4.550 0.000 0.000 0.337 74 Y C 0.602 176.571 175.900 0.115 0.000 1.238 74 Y CA -0.191 58.037 58.100 0.214 0.000 1.405 74 Y CB 0.565 39.096 38.460 0.117 0.000 1.310 74 Y HN 0.401 nan 8.280 nan 0.000 0.569 75 c N 1.356 120.118 118.600 0.271 0.000 2.422 75 c HA 0.102 4.672 4.570 0.001 0.000 0.364 75 c C 0.834 174.962 174.090 0.063 0.000 1.251 75 c CA -0.761 55.643 56.329 0.125 0.000 2.441 75 c CB 0.545 43.091 42.510 0.060 0.000 2.393 75 c HN 0.826 nan 8.230 nan 0.000 0.606 76 D N 0.891 121.323 120.400 0.053 0.000 3.057 76 D HA 0.311 4.951 4.640 0.001 0.000 0.246 76 D C -0.539 175.737 176.300 -0.039 0.000 1.238 76 D CA 0.167 54.189 54.000 0.037 0.000 0.949 76 D CB 0.013 40.859 40.800 0.076 0.000 1.086 76 D HN 0.273 nan 8.370 nan 0.000 0.487 77 V N 3.036 122.853 119.914 -0.162 0.000 2.398 77 V HA 0.448 4.568 4.120 0.001 0.000 0.286 77 V C -1.778 174.277 176.094 -0.065 0.000 1.026 77 V CA -1.695 60.389 62.300 -0.361 0.000 0.868 77 V CB 1.434 32.924 31.823 -0.555 0.000 0.982 77 V HN 0.274 nan 8.190 nan 0.000 0.443 78 P HA 0.119 nan 4.420 nan 0.000 0.272 78 P C -0.125 176.993 177.300 -0.303 0.000 1.223 78 P CA 0.010 63.050 63.100 -0.099 0.000 0.784 78 P CB 1.034 32.676 31.700 -0.095 0.000 0.923 79 S N 1.002 116.442 115.700 -0.433 0.000 2.564 79 S HA 0.052 4.522 4.470 0.001 0.000 0.278 79 S C 1.276 175.547 174.600 -0.547 0.000 1.333 79 S CA -0.663 57.027 58.200 -0.850 0.000 1.048 79 S CB -0.363 62.506 63.200 -0.551 0.000 0.900 79 S HN 0.497 nan 8.310 nan 0.000 0.505 80 c N 3.439 121.663 118.600 -0.626 0.000 2.485 80 c HA 0.127 4.697 4.570 0.001 0.000 0.283 80 c C 1.358 175.311 174.090 -0.229 0.000 1.478 80 c CA 0.057 56.121 56.329 -0.442 0.000 1.741 80 c CB -1.975 40.113 42.510 -0.704 0.000 1.675 80 c HN 0.789 nan 8.230 nan 0.000 0.573 81 S N 0.287 115.856 115.700 -0.217 0.000 2.499 81 S HA 0.240 4.710 4.470 0.001 0.000 0.238 81 S C 0.238 174.775 174.600 -0.105 0.000 1.205 81 S CA -0.299 57.833 58.200 -0.114 0.000 1.203 81 S CB 0.135 63.289 63.200 -0.076 0.000 0.954 81 S HN 0.762 nan 8.310 nan 0.000 0.484 82 T N 0.000 114.488 114.554 -0.110 0.000 3.816 82 T HA 0.000 4.350 4.350 0.001 0.000 0.228 82 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 82 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658