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 1dtj_1_C DATA FIRST_RESID 4 DATA SEQUENCE MKELVEMAVP ENLVGAILGK GGKTLVEYQE LTGARIQISX XXXXXXXTRN DATA SEQUENCE RRVTITGSPA ATQAAQYLIS QRVT 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 4 M HA 0.000 nan 4.480 nan 0.000 0.000 4 M C 0.000 176.301 176.300 0.002 0.000 0.000 4 M CA 0.000 55.301 55.300 0.001 0.000 0.000 4 M CB 0.000 32.600 32.600 0.000 0.000 0.000 5 K N 2.822 123.224 120.400 0.003 0.000 2.375 5 K HA 0.934 5.252 4.320 -0.003 0.000 0.249 5 K C -0.744 175.859 176.600 0.005 0.000 0.942 5 K CA -0.307 55.983 56.287 0.004 0.000 0.806 5 K CB 2.023 34.526 32.500 0.005 0.000 1.227 5 K HN 0.811 nan 8.250 nan 0.000 0.430 6 E N 0.028 120.231 120.200 0.006 0.000 2.450 6 E HA 0.779 5.127 4.350 -0.003 0.000 0.272 6 E C -1.256 175.350 176.600 0.008 0.000 0.967 6 E CA -0.997 55.407 56.400 0.006 0.000 0.818 6 E CB 2.015 31.719 29.700 0.006 0.000 1.401 6 E HN 0.458 nan 8.360 nan 0.000 0.450 7 L N 1.148 122.376 121.223 0.009 0.000 2.385 7 L HA 0.626 4.964 4.340 -0.003 0.000 0.273 7 L C -1.752 175.124 176.870 0.011 0.000 0.990 7 L CA -0.857 53.989 54.840 0.010 0.000 0.821 7 L CB 1.870 43.934 42.059 0.009 0.000 1.279 7 L HN 0.509 nan 8.230 nan 0.000 0.412 8 V N 4.045 123.968 119.914 0.014 0.000 2.604 8 V HA 0.529 4.647 4.120 -0.003 0.000 0.305 8 V C -0.611 175.493 176.094 0.016 0.000 1.043 8 V CA -0.590 61.719 62.300 0.015 0.000 0.888 8 V CB 1.950 33.784 31.823 0.018 0.000 0.995 8 V HN 0.767 nan 8.190 nan 0.000 0.429 9 E N 5.174 125.383 120.200 0.014 0.000 2.222 9 E HA 0.765 5.113 4.350 -0.003 0.000 0.267 9 E C -0.913 175.695 176.600 0.014 0.000 0.884 9 E CA -0.661 55.747 56.400 0.014 0.000 0.764 9 E CB 2.531 32.238 29.700 0.011 0.000 1.169 9 E HN 0.767 nan 8.360 nan 0.000 0.413 10 M N -0.414 119.195 119.600 0.014 0.000 2.531 10 M HA 0.782 5.260 4.480 -0.003 0.000 0.286 10 M C -1.523 174.784 176.300 0.011 0.000 1.232 10 M CA -1.095 54.213 55.300 0.013 0.000 0.877 10 M CB 2.153 34.763 32.600 0.016 0.000 1.726 10 M HN 0.396 nan 8.290 nan 0.000 0.463 11 A N 2.042 124.867 122.820 0.009 0.000 2.276 11 A HA 0.758 5.076 4.320 -0.003 0.000 0.316 11 A C -0.865 176.722 177.584 0.005 0.000 1.229 11 A CA -0.707 51.334 52.037 0.006 0.000 0.851 11 A CB 0.985 19.988 19.000 0.005 0.000 1.165 11 A HN 0.681 nan 8.150 nan 0.000 0.513 12 V N 5.170 125.086 119.914 0.005 0.000 2.540 12 V HA 0.402 4.521 4.120 -0.003 0.000 0.302 12 V C -2.271 173.824 176.094 0.001 0.000 1.035 12 V CA -1.845 60.456 62.300 0.003 0.000 0.873 12 V CB 1.981 33.807 31.823 0.005 0.000 0.992 12 V HN 0.822 nan 8.190 nan 0.000 0.428 13 P HA -0.011 nan 4.420 nan 0.000 0.261 13 P C 0.536 177.834 177.300 -0.003 0.000 1.183 13 P CA 0.368 63.467 63.100 -0.002 0.000 0.761 13 P CB 0.885 32.583 31.700 -0.003 0.000 0.785 14 E N 5.220 125.418 120.200 -0.002 0.000 2.130 14 E HA -0.265 4.083 4.350 -0.003 0.000 0.196 14 E C 1.165 177.761 176.600 -0.005 0.000 0.998 14 E CA 2.051 58.449 56.400 -0.004 0.000 0.806 14 E CB -0.772 28.926 29.700 -0.003 0.000 0.738 14 E HN 0.448 nan 8.360 nan 0.000 0.459 15 N N -0.164 118.533 118.700 -0.005 0.000 2.515 15 N HA -0.068 4.670 4.740 -0.003 0.000 0.191 15 N C 0.652 176.157 175.510 -0.007 0.000 1.182 15 N CA 0.436 53.482 53.050 -0.006 0.000 0.879 15 N CB 0.241 38.725 38.487 -0.005 0.000 0.984 15 N HN 0.204 nan 8.380 nan 0.000 0.453 16 L N -0.466 120.753 121.223 -0.007 0.000 2.920 16 L HA 0.315 4.653 4.340 -0.003 0.000 0.257 16 L C 1.679 178.543 176.870 -0.010 0.000 1.150 16 L CA 0.103 54.938 54.840 -0.008 0.000 0.959 16 L CB -0.331 41.724 42.059 -0.007 0.000 1.321 16 L HN -0.027 nan 8.230 nan 0.000 0.555 17 V N 0.783 120.691 119.914 -0.010 0.000 2.453 17 V HA -0.231 3.887 4.120 -0.003 0.000 0.252 17 V C 2.519 178.600 176.094 -0.021 0.000 1.068 17 V CA 2.138 64.431 62.300 -0.012 0.000 1.070 17 V CB -0.860 30.957 31.823 -0.010 0.000 0.664 17 V HN 0.559 nan 8.190 nan 0.000 0.461 18 G N -0.635 108.152 108.800 -0.021 0.000 2.462 18 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.220 18 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.220 18 G C 1.680 176.557 174.900 -0.039 0.000 1.121 18 G CA 0.900 45.983 45.100 -0.029 0.000 0.758 18 G HN 0.632 nan 8.290 nan 0.000 0.559 19 A N 0.292 123.093 122.820 -0.031 0.000 2.015 19 A HA 0.169 4.487 4.320 -0.003 0.000 0.219 19 A C 2.296 179.848 177.584 -0.053 0.000 1.163 19 A CA 0.947 52.964 52.037 -0.033 0.000 0.646 19 A CB -0.184 18.806 19.000 -0.016 0.000 0.806 19 A HN 0.403 nan 8.150 nan 0.000 0.448 20 I N -1.196 119.343 120.570 -0.051 0.000 2.585 20 I HA -0.095 4.073 4.170 -0.003 0.000 0.254 20 I C 1.912 177.940 176.117 -0.148 0.000 1.129 20 I CA 0.383 61.639 61.300 -0.074 0.000 1.455 20 I CB -0.074 37.916 38.000 -0.016 0.000 1.111 20 I HN 0.188 nan 8.210 nan 0.000 0.433 21 L N 0.499 121.662 121.223 -0.100 0.000 2.044 21 L HA 0.186 4.524 4.340 -0.003 0.000 0.205 21 L C 1.347 178.142 176.870 -0.126 0.000 1.075 21 L CA 1.287 56.064 54.840 -0.104 0.000 0.747 21 L CB -1.428 40.594 42.059 -0.062 0.000 0.903 21 L HN 0.374 nan 8.230 nan 0.000 0.435 22 G N -1.584 107.154 108.800 -0.104 0.000 2.760 22 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.246 22 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.246 22 G C -0.034 174.826 174.900 -0.065 0.000 1.359 22 G CA -0.327 44.717 45.100 -0.094 0.000 0.861 22 G HN 0.443 nan 8.290 nan 0.000 0.541 23 K N -0.121 120.247 120.400 -0.053 0.000 2.430 23 K HA 0.628 4.946 4.320 -0.003 0.000 0.280 23 K C 2.202 178.780 176.600 -0.038 0.000 1.063 23 K CA 1.338 57.602 56.287 -0.039 0.000 1.071 23 K CB -0.226 32.255 32.500 -0.031 0.000 0.899 23 K HN 2.739 nan 8.250 nan 0.000 0.473 24 G N 1.341 110.121 108.800 -0.032 0.000 2.212 24 G HA2 0.067 4.025 3.960 -0.003 0.000 0.267 24 G HA3 0.067 4.025 3.960 -0.003 0.000 0.267 24 G C 1.480 176.360 174.900 -0.034 0.000 1.002 24 G CA 1.365 46.448 45.100 -0.028 0.000 0.729 24 G HN 2.504 nan 8.290 nan 0.000 0.517 25 G N -1.201 107.572 108.800 -0.046 0.000 2.157 25 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.239 25 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.239 25 G C 1.060 175.919 174.900 -0.070 0.000 0.982 25 G CA 1.241 46.307 45.100 -0.056 0.000 0.650 25 G HN 0.860 nan 8.290 nan 0.000 0.527 26 K N -0.228 120.130 120.400 -0.070 0.000 2.103 26 K HA -0.075 4.243 4.320 -0.003 0.000 0.207 26 K C 2.584 179.112 176.600 -0.121 0.000 1.048 26 K CA 1.848 58.092 56.287 -0.072 0.000 0.930 26 K CB -0.264 32.203 32.500 -0.055 0.000 0.716 26 K HN 0.425 nan 8.250 nan 0.000 0.444 27 T N 2.037 116.476 114.554 -0.191 0.000 2.777 27 T HA -0.113 4.235 4.350 -0.003 0.000 0.266 27 T C 1.788 176.198 174.700 -0.482 0.000 1.040 27 T CA 0.887 62.756 62.100 -0.385 0.000 1.141 27 T CB -0.171 68.413 68.868 -0.474 0.000 0.868 27 T HN 0.201 nan 8.240 nan 0.000 0.444 28 L N 1.161 122.209 121.223 -0.292 0.000 2.083 28 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 28 L C 2.390 179.222 176.870 -0.063 0.000 1.083 28 L CA 1.180 55.919 54.840 -0.168 0.000 0.752 28 L CB -0.346 41.662 42.059 -0.085 0.000 0.899 28 L HN 0.075 nan 8.230 nan 0.000 0.433 29 V N 0.194 120.073 119.914 -0.059 0.000 2.261 29 V HA -0.314 3.804 4.120 -0.003 0.000 0.246 29 V C 2.534 178.643 176.094 0.024 0.000 1.047 29 V CA 2.217 64.511 62.300 -0.010 0.000 1.015 29 V CB -0.623 31.190 31.823 -0.016 0.000 0.642 29 V HN 0.587 nan 8.190 nan 0.000 0.446 30 E N -0.787 119.419 120.200 0.009 0.000 2.130 30 E HA -0.259 4.089 4.350 -0.003 0.000 0.196 30 E C 2.168 178.915 176.600 0.244 0.000 0.998 30 E CA 1.907 58.361 56.400 0.090 0.000 0.806 30 E CB -0.257 29.488 29.700 0.076 0.000 0.738 30 E HN 0.788 nan 8.360 nan 0.000 0.459 31 Y N 0.297 120.601 120.300 0.008 0.000 2.220 31 Y HA -0.167 4.382 4.550 -0.002 0.000 0.291 31 Y C 2.717 178.625 175.900 0.013 0.000 1.129 31 Y CA 0.716 58.823 58.100 0.012 0.000 1.161 31 Y CB 0.060 38.526 38.460 0.009 0.000 0.997 31 Y HN 0.146 nan 8.280 nan 0.000 0.522 32 Q N 0.357 120.265 119.800 0.179 0.000 2.079 32 Q HA -0.238 4.100 4.340 -0.003 0.000 0.200 32 Q C 2.104 178.149 176.000 0.075 0.000 0.974 32 Q CA 1.654 57.517 55.803 0.099 0.000 0.840 32 Q CB -0.182 28.596 28.738 0.067 0.000 0.898 32 Q HN 0.527 nan 8.270 nan 0.000 0.430 33 E N 1.067 121.312 120.200 0.075 0.000 2.051 33 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 33 E C 2.029 178.659 176.600 0.051 0.000 0.991 33 E CA 0.837 57.270 56.400 0.054 0.000 0.799 33 E CB -0.080 29.651 29.700 0.050 0.000 0.748 33 E HN 0.291 nan 8.360 nan 0.000 0.449 34 L N 0.567 121.830 121.223 0.066 0.000 1.989 34 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 34 L C 2.956 179.839 176.870 0.022 0.000 1.071 34 L CA 2.037 56.903 54.840 0.043 0.000 0.749 34 L CB -0.747 41.338 42.059 0.044 0.000 0.890 34 L HN 0.429 nan 8.230 nan 0.000 0.431 35 T N -4.043 110.525 114.554 0.024 0.000 3.067 35 T HA 0.131 4.479 4.350 -0.003 0.000 0.261 35 T C 1.487 176.196 174.700 0.015 0.000 1.110 35 T CA 0.572 62.678 62.100 0.010 0.000 1.113 35 T CB 0.330 69.201 68.868 0.005 0.000 0.917 35 T HN 0.515 nan 8.240 nan 0.000 0.499 36 G N 1.226 110.041 108.800 0.024 0.000 2.148 36 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.254 36 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.254 36 G C 0.182 175.095 174.900 0.022 0.000 0.981 36 G CA 0.014 45.127 45.100 0.021 0.000 0.670 36 G HN 1.231 nan 8.290 nan 0.000 0.528 37 A N -0.428 122.409 122.820 0.028 0.000 2.325 37 A HA 0.850 5.168 4.320 -0.003 0.000 0.333 37 A C 0.420 178.026 177.584 0.035 0.000 1.155 37 A CA -0.207 51.847 52.037 0.029 0.000 0.814 37 A CB 0.847 19.865 19.000 0.029 0.000 1.206 37 A HN 0.611 nan 8.150 nan 0.000 0.482 38 R N 1.460 121.977 120.500 0.029 0.000 2.308 38 R HA 0.564 4.902 4.340 -0.003 0.000 0.305 38 R C -1.342 174.978 176.300 0.033 0.000 1.053 38 R CA -0.136 55.982 56.100 0.029 0.000 0.957 38 R CB 0.285 30.598 30.300 0.021 0.000 1.022 38 R HN 0.660 nan 8.270 nan 0.000 0.461 39 I N 4.243 124.836 120.570 0.038 0.000 2.418 39 I HA 0.242 4.410 4.170 -0.003 0.000 0.287 39 I C -0.592 175.542 176.117 0.028 0.000 1.008 39 I CA -0.606 60.719 61.300 0.041 0.000 1.104 39 I CB 2.074 40.113 38.000 0.065 0.000 1.264 39 I HN 0.501 nan 8.210 nan 0.000 0.438 40 Q N 6.581 126.395 119.800 0.022 0.000 2.330 40 Q HA 0.633 4.971 4.340 -0.003 0.000 0.269 40 Q C -1.206 174.801 176.000 0.012 0.000 1.022 40 Q CA -0.752 55.060 55.803 0.015 0.000 0.796 40 Q CB 3.190 31.935 28.738 0.012 0.000 1.271 40 Q HN 0.464 nan 8.270 nan 0.000 0.450 41 I N 1.988 122.563 120.570 0.007 0.000 2.433 41 I HA 0.284 4.452 4.170 -0.003 0.000 0.292 41 I C 0.624 176.742 176.117 0.002 0.000 1.001 41 I CA -0.545 60.757 61.300 0.005 0.000 1.119 41 I CB 1.683 39.683 38.000 0.001 0.000 1.289 41 I HN 0.670 nan 8.210 nan 0.000 0.438 52 R N 1.119 121.619 120.500 -0.000 0.000 2.173 52 R HA 0.349 4.687 4.340 -0.003 0.000 0.208 52 R C 0.735 177.035 176.300 -0.001 0.000 1.035 52 R CA 0.811 56.911 56.100 -0.001 0.000 1.004 52 R CB -0.666 29.633 30.300 -0.001 0.000 0.917 52 R HN 0.790 nan 8.270 nan 0.000 0.462 53 N N 0.714 119.414 118.700 0.000 0.000 2.405 53 N HA 0.316 5.054 4.740 -0.003 0.000 0.299 53 N C -0.945 174.566 175.510 0.001 0.000 1.075 53 N CA -0.577 52.474 53.050 0.001 0.000 0.884 53 N CB 1.716 40.204 38.487 0.002 0.000 1.194 53 N HN 0.303 nan 8.380 nan 0.000 0.491 54 R N 0.723 121.223 120.500 0.001 0.000 2.536 54 R HA 0.545 4.883 4.340 -0.003 0.000 0.279 54 R C 0.532 176.834 176.300 0.004 0.000 1.001 54 R CA -0.653 55.448 56.100 0.002 0.000 1.027 54 R CB 0.573 30.873 30.300 0.001 0.000 1.096 54 R HN 0.520 nan 8.270 nan 0.000 0.502 55 R N 1.226 121.728 120.500 0.005 0.000 2.254 55 R HA 0.415 4.753 4.340 -0.003 0.000 0.318 55 R C -0.436 175.870 176.300 0.009 0.000 1.031 55 R CA -0.528 55.576 56.100 0.007 0.000 0.905 55 R CB 0.762 31.065 30.300 0.006 0.000 1.050 55 R HN 0.422 nan 8.270 nan 0.000 0.456 56 V N 2.729 122.650 119.914 0.012 0.000 2.417 56 V HA 0.504 4.622 4.120 -0.003 0.000 0.291 56 V C 0.060 176.165 176.094 0.017 0.000 1.024 56 V CA -0.590 61.720 62.300 0.016 0.000 0.861 56 V CB 2.116 33.951 31.823 0.020 0.000 0.985 56 V HN 0.964 nan 8.190 nan 0.000 0.436 57 T N 6.636 121.200 114.554 0.017 0.000 2.771 57 T HA 0.696 5.044 4.350 -0.003 0.000 0.281 57 T C -0.350 174.363 174.700 0.022 0.000 0.982 57 T CA -0.100 62.011 62.100 0.017 0.000 0.978 57 T CB 0.781 69.657 68.868 0.013 0.000 0.930 57 T HN 0.392 nan 8.240 nan 0.000 0.447 58 I N 3.465 124.048 120.570 0.022 0.000 2.436 58 I HA 0.480 4.648 4.170 -0.003 0.000 0.289 58 I C 0.256 176.386 176.117 0.021 0.000 1.010 58 I CA -0.744 60.572 61.300 0.026 0.000 1.098 58 I CB 2.067 40.086 38.000 0.031 0.000 1.266 58 I HN 0.644 nan 8.210 nan 0.000 0.434 59 T N 1.683 116.249 114.554 0.020 0.000 2.893 59 T HA 0.953 5.301 4.350 -0.003 0.000 0.293 59 T C -0.189 174.521 174.700 0.015 0.000 1.027 59 T CA -0.579 61.531 62.100 0.016 0.000 0.988 59 T CB 2.226 71.102 68.868 0.014 0.000 1.043 59 T HN 1.073 nan 8.240 nan 0.000 0.461 60 G N 1.445 110.252 108.800 0.012 0.000 2.368 60 G HA2 0.433 4.391 3.960 -0.003 0.000 0.269 60 G HA3 0.433 4.391 3.960 -0.003 0.000 0.269 60 G C -0.399 174.505 174.900 0.008 0.000 1.291 60 G CA -0.252 44.854 45.100 0.011 0.000 0.903 60 G HN 1.517 nan 8.290 nan 0.000 0.483 61 S N 0.266 115.970 115.700 0.006 0.000 2.608 61 S HA 0.514 4.982 4.470 -0.003 0.000 0.261 61 S C -1.315 173.287 174.600 0.003 0.000 1.314 61 S CA 0.019 58.221 58.200 0.003 0.000 0.992 61 S CB 1.765 64.966 63.200 0.001 0.000 0.935 61 S HN 0.310 nan 8.310 nan 0.000 0.564 62 P HA -0.090 nan 4.420 nan 0.000 0.214 62 P C 1.630 178.929 177.300 -0.003 0.000 1.163 62 P CA 2.168 65.268 63.100 -0.000 0.000 0.889 62 P CB -0.288 31.410 31.700 -0.003 0.000 0.790 63 A N -0.542 122.274 122.820 -0.006 0.000 1.930 63 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 63 A C 2.264 179.843 177.584 -0.008 0.000 1.175 63 A CA 1.929 53.959 52.037 -0.012 0.000 0.627 63 A CB -1.525 17.465 19.000 -0.015 0.000 0.815 63 A HN 0.187 nan 8.150 nan 0.000 0.443 64 A N -1.473 121.346 122.820 -0.002 0.000 1.855 64 A HA -0.096 4.222 4.320 -0.003 0.000 0.215 64 A C 2.348 179.937 177.584 0.007 0.000 1.191 64 A CA 2.278 54.316 52.037 0.002 0.000 0.613 64 A CB -1.340 17.664 19.000 0.006 0.000 0.829 64 A HN 0.389 nan 8.150 nan 0.000 0.442 65 T N -0.779 113.781 114.554 0.010 0.000 2.759 65 T HA -0.200 4.148 4.350 -0.003 0.000 0.269 65 T C 2.112 176.824 174.700 0.020 0.000 1.042 65 T CA 1.876 63.985 62.100 0.016 0.000 1.140 65 T CB -0.240 68.637 68.868 0.014 0.000 0.864 65 T HN 0.661 nan 8.240 nan 0.000 0.455 66 Q N -0.242 119.567 119.800 0.014 0.000 2.123 66 Q HA -0.003 4.335 4.340 -0.003 0.000 0.199 66 Q C 2.379 178.400 176.000 0.034 0.000 0.966 66 Q CA 1.320 57.135 55.803 0.021 0.000 0.845 66 Q CB -0.278 28.461 28.738 0.001 0.000 0.907 66 Q HN 0.560 nan 8.270 nan 0.000 0.439 67 A N 0.866 123.694 122.820 0.013 0.000 1.898 67 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 67 A C 2.292 179.890 177.584 0.023 0.000 1.181 67 A CA 1.476 53.524 52.037 0.018 0.000 0.620 67 A CB -0.878 18.112 19.000 -0.016 0.000 0.819 67 A HN 0.551 nan 8.150 nan 0.000 0.442 68 A N -0.705 122.118 122.820 0.005 0.000 1.877 68 A HA -0.228 4.090 4.320 -0.003 0.000 0.216 68 A C 2.227 179.821 177.584 0.016 0.000 1.186 68 A CA 1.896 53.931 52.037 -0.005 0.000 0.620 68 A CB -0.568 18.449 19.000 0.029 0.000 0.822 68 A HN 0.555 nan 8.150 nan 0.000 0.443 69 Q N -1.203 118.623 119.800 0.043 0.000 2.084 69 Q HA -0.237 4.101 4.340 -0.003 0.000 0.202 69 Q C 1.945 177.980 176.000 0.057 0.000 0.978 69 Q CA 2.367 58.199 55.803 0.049 0.000 0.844 69 Q CB -0.556 28.213 28.738 0.051 0.000 0.898 69 Q HN 0.724 nan 8.270 nan 0.000 0.426 70 Y N 1.069 121.343 120.300 -0.043 0.000 2.145 70 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 70 Y C 2.246 178.102 175.900 -0.074 0.000 1.145 70 Y CA 1.798 59.868 58.100 -0.050 0.000 1.148 70 Y CB -0.413 38.014 38.460 -0.055 0.000 0.981 70 Y HN 0.084 nan 8.280 nan 0.000 0.507 71 L N -0.456 120.698 121.223 -0.115 0.000 2.042 71 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 71 L C 2.338 179.093 176.870 -0.190 0.000 1.076 71 L CA 0.925 55.569 54.840 -0.327 0.000 0.749 71 L CB -0.692 40.960 42.059 -0.679 0.000 0.893 71 L HN 0.289 nan 8.230 nan 0.000 0.432 72 I N -0.296 120.243 120.570 -0.051 0.000 2.163 72 I HA -0.266 3.902 4.170 -0.003 0.000 0.243 72 I C 2.696 178.799 176.117 -0.023 0.000 1.085 72 I CA 1.413 62.754 61.300 0.067 0.000 1.347 72 I CB -1.269 36.775 38.000 0.073 0.000 1.044 72 I HN 0.201 nan 8.210 nan 0.000 0.408 73 S N 0.541 116.184 115.700 -0.095 0.000 2.365 73 S HA -0.230 4.238 4.470 -0.003 0.000 0.225 73 S C 1.892 176.389 174.600 -0.173 0.000 1.039 73 S CA 1.218 59.344 58.200 -0.123 0.000 1.033 73 S CB -0.275 62.833 63.200 -0.153 0.000 0.887 73 S HN 0.468 nan 8.310 nan 0.000 0.447 74 Q N 0.614 120.228 119.800 -0.310 0.000 2.135 74 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 74 Q C 2.767 178.701 176.000 -0.110 0.000 0.981 74 Q CA 1.999 57.638 55.803 -0.273 0.000 0.856 74 Q CB -0.587 27.921 28.738 -0.383 0.000 0.902 74 Q HN 0.719 nan 8.270 nan 0.000 0.425 75 R N 0.297 120.771 120.500 -0.044 0.000 2.119 75 R HA 0.065 4.403 4.340 -0.003 0.000 0.222 75 R C 1.435 177.731 176.300 -0.007 0.000 1.088 75 R CA 0.876 56.983 56.100 0.011 0.000 0.984 75 R CB -0.809 29.541 30.300 0.084 0.000 0.884 75 R HN 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