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 3pcq_1_E DATA FIRST_RESID 1 DATA SEQUENCE VQRGSKVKIL RPESYWYNEV GTVASVDQTP GVKYPVIVRF DKVNYTGYSG DATA SEQUENCE SASGVNTNNF ALHEVQEVA 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 0.000 1 V C 0.000 176.082 176.094 -0.020 0.000 0.000 1 V CA 0.000 62.286 62.300 -0.023 0.000 0.000 1 V CB 0.000 31.812 31.823 -0.018 0.000 0.000 2 Q N 3.043 122.826 119.800 -0.028 0.000 2.782 2 Q HA 0.613 4.953 4.340 0.000 0.000 0.308 2 Q C -0.437 175.543 176.000 -0.035 0.000 0.883 2 Q CA -1.292 54.496 55.803 -0.024 0.000 0.755 2 Q CB 2.030 30.756 28.738 -0.020 0.000 1.454 2 Q HN 0.583 nan 8.270 nan 0.000 0.452 3 R N -0.222 120.260 120.500 -0.030 0.000 2.485 3 R HA 0.181 4.521 4.340 0.000 0.000 0.304 3 R C 0.798 177.072 176.300 -0.044 0.000 0.934 3 R CA 2.319 58.397 56.100 -0.037 0.000 1.102 3 R CB -0.759 29.525 30.300 -0.027 0.000 0.906 3 R HN 0.986 nan 8.270 nan 0.000 0.407 4 G N 2.235 111.000 108.800 -0.059 0.000 2.232 4 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 4 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 4 G C 0.022 174.880 174.900 -0.071 0.000 0.996 4 G CA 0.105 45.168 45.100 -0.062 0.000 0.626 4 G HN 0.678 nan 8.290 nan 0.000 0.509 5 S N 1.318 116.975 115.700 -0.072 0.000 2.580 5 S HA 0.496 4.966 4.470 0.000 0.000 0.266 5 S C 0.244 174.781 174.600 -0.105 0.000 1.354 5 S CA 0.061 58.215 58.200 -0.077 0.000 1.008 5 S CB 0.997 64.156 63.200 -0.069 0.000 0.898 5 S HN 0.348 nan 8.310 nan 0.000 0.555 6 K N 2.016 122.357 120.400 -0.098 0.000 2.235 6 K HA 0.536 4.856 4.320 0.000 0.000 0.266 6 K C -0.684 175.844 176.600 -0.121 0.000 0.980 6 K CA -0.541 55.677 56.287 -0.116 0.000 0.849 6 K CB 1.321 33.769 32.500 -0.087 0.000 1.098 6 K HN 0.497 nan 8.250 nan 0.000 0.445 7 V N -0.631 119.186 119.914 -0.163 0.000 2.789 7 V HA 0.521 4.641 4.120 0.000 0.000 0.311 7 V C -0.302 175.700 176.094 -0.155 0.000 1.073 7 V CA -1.205 60.998 62.300 -0.160 0.000 0.921 7 V CB 2.179 33.882 31.823 -0.200 0.000 1.009 7 V HN 0.624 nan 8.190 nan 0.000 0.426 8 K N 3.571 123.896 120.400 -0.125 0.000 2.211 8 K HA 0.524 4.844 4.320 0.000 0.000 0.275 8 K C -0.651 175.866 176.600 -0.138 0.000 1.024 8 K CA -0.799 55.421 56.287 -0.111 0.000 0.887 8 K CB 1.043 33.480 32.500 -0.104 0.000 1.084 8 K HN 0.694 nan 8.250 nan 0.000 0.463 9 I N 6.317 126.817 120.570 -0.117 0.000 2.496 9 I HA -0.005 4.165 4.170 0.000 0.000 0.285 9 I C 0.976 177.060 176.117 -0.055 0.000 1.080 9 I CA 0.182 61.418 61.300 -0.106 0.000 1.404 9 I CB 0.664 38.688 38.000 0.041 0.000 1.403 9 I HN 0.740 nan 8.210 nan 0.000 0.539 10 L N 4.968 126.225 121.223 0.058 0.000 2.766 10 L HA 0.265 4.605 4.340 0.000 0.000 0.242 10 L C 1.142 178.238 176.870 0.378 0.000 1.136 10 L CA -0.189 54.758 54.840 0.178 0.000 0.933 10 L CB -0.060 42.061 42.059 0.102 0.000 1.241 10 L HN 0.540 nan 8.230 nan 0.000 0.522 11 R N 2.550 123.269 120.500 0.365 0.000 2.288 11 R HA 0.115 4.455 4.340 0.000 0.000 0.330 11 R C -1.671 174.796 176.300 0.279 0.000 1.069 11 R CA -1.324 54.963 56.100 0.312 0.000 0.941 11 R CB 0.883 31.402 30.300 0.366 0.000 0.998 11 R HN -0.112 nan 8.270 nan 0.000 0.452 12 P HA -0.226 nan 4.420 nan 0.000 0.216 12 P C 0.419 177.579 177.300 -0.234 0.000 1.153 12 P CA 1.273 64.131 63.100 -0.403 0.000 0.858 12 P CB 0.093 31.609 31.700 -0.306 0.000 0.789 13 E N -0.340 119.820 120.200 -0.067 0.000 2.494 13 E HA 0.007 4.357 4.350 0.000 0.000 0.193 13 E C 0.269 176.881 176.600 0.019 0.000 1.074 13 E CA 0.123 56.502 56.400 -0.036 0.000 0.867 13 E CB -0.416 29.272 29.700 -0.020 0.000 0.924 13 E HN 0.044 nan 8.360 nan 0.000 0.502 14 S N 0.100 115.858 115.700 0.097 0.000 2.565 14 S HA 0.061 4.531 4.470 0.000 0.000 0.274 14 S C 0.468 175.110 174.600 0.071 0.000 1.309 14 S CA -0.637 57.673 58.200 0.183 0.000 1.043 14 S CB 0.468 63.923 63.200 0.426 0.000 0.939 14 S HN 0.339 nan 8.310 nan 0.000 0.504 15 Y N 4.261 124.405 120.300 -0.260 0.000 2.274 15 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 15 Y C 1.136 176.707 175.900 -0.548 0.000 1.145 15 Y CA 1.610 59.344 58.100 -0.610 0.000 1.203 15 Y CB 0.086 37.794 38.460 -1.253 0.000 0.984 15 Y HN 0.761 nan 8.280 nan 0.000 0.533 16 W N -0.595 120.660 121.300 -0.075 0.000 3.223 16 W HA 0.095 4.755 4.660 0.000 0.000 0.389 16 W C -0.152 176.351 176.519 -0.026 0.000 1.118 16 W CA -0.992 56.250 57.345 -0.172 0.000 1.902 16 W CB -1.186 27.936 29.460 -0.564 0.000 1.094 16 W HN -0.034 nan 8.180 nan 0.000 0.666 17 Y N 2.928 123.273 120.300 0.076 0.000 2.811 17 Y HA -0.150 4.400 4.550 0.000 0.000 0.334 17 Y C 1.238 177.160 175.900 0.037 0.000 1.247 17 Y CA 1.510 59.648 58.100 0.064 0.000 1.526 17 Y CB -0.034 38.438 38.460 0.019 0.000 1.284 17 Y HN 0.290 nan 8.280 nan 0.000 0.586 18 N N 1.202 119.524 118.700 -0.629 0.000 2.936 18 N HA -0.267 4.473 4.740 0.000 0.000 0.236 18 N C -0.647 174.771 175.510 -0.154 0.000 0.930 18 N CA 1.044 53.822 53.050 -0.454 0.000 0.966 18 N CB -0.577 37.686 38.487 -0.374 0.000 1.090 18 N HN 0.730 nan 8.380 nan 0.000 0.592 19 E N 0.287 120.470 120.200 -0.029 0.000 2.254 19 E HA 0.563 4.913 4.350 0.000 0.000 0.258 19 E C -0.427 176.224 176.600 0.084 0.000 1.033 19 E CA -0.711 55.731 56.400 0.070 0.000 0.893 19 E CB 1.997 31.813 29.700 0.194 0.000 1.204 19 E HN -0.117 nan 8.360 nan 0.000 0.425 20 V N 0.681 120.647 119.914 0.087 0.000 2.459 20 V HA 0.591 4.711 4.120 0.000 0.000 0.295 20 V C 0.283 176.363 176.094 -0.023 0.000 1.029 20 V CA -0.436 61.870 62.300 0.009 0.000 0.874 20 V CB 1.544 33.348 31.823 -0.033 0.000 0.985 20 V HN 0.779 nan 8.190 nan 0.000 0.438 21 G N 2.033 110.690 108.800 -0.238 0.000 2.816 21 G HA2 0.749 4.709 3.960 0.000 0.000 0.288 21 G HA3 0.749 4.709 3.960 0.000 0.000 0.288 21 G C -0.540 174.090 174.900 -0.450 0.000 1.334 21 G CA -0.346 44.386 45.100 -0.613 0.000 0.978 21 G HN 0.750 nan 8.290 nan 0.000 0.493 22 T N -1.865 112.407 114.554 -0.469 0.000 2.809 22 T HA 0.523 4.873 4.350 0.000 0.000 0.284 22 T C -0.175 174.358 174.700 -0.278 0.000 0.992 22 T CA -0.557 61.367 62.100 -0.293 0.000 0.957 22 T CB 1.293 70.038 68.868 -0.205 0.000 0.942 22 T HN 0.479 nan 8.240 nan 0.000 0.439 23 V N 3.660 123.451 119.914 -0.204 0.000 2.557 23 V HA 0.336 4.456 4.120 0.000 0.000 0.301 23 V C 1.556 177.584 176.094 -0.111 0.000 1.026 23 V CA 0.574 62.786 62.300 -0.146 0.000 1.137 23 V CB 0.035 31.799 31.823 -0.098 0.000 0.917 23 V HN 1.183 nan 8.190 nan 0.000 0.484 24 A N 4.120 126.884 122.820 -0.092 0.000 2.169 24 A HA 0.488 4.808 4.320 0.000 0.000 0.210 24 A C 0.802 178.363 177.584 -0.039 0.000 1.168 24 A CA 0.766 52.764 52.037 -0.066 0.000 0.813 24 A CB 0.074 19.037 19.000 -0.061 0.000 0.861 24 A HN 1.343 nan 8.150 nan 0.000 0.481 25 S N -2.993 112.690 115.700 -0.029 0.000 2.718 25 S HA 0.372 4.842 4.470 0.000 0.000 0.271 25 S C -1.498 173.104 174.600 0.002 0.000 0.999 25 S CA -0.358 57.835 58.200 -0.013 0.000 0.899 25 S CB 0.353 63.549 63.200 -0.006 0.000 1.148 25 S HN 0.697 nan 8.310 nan 0.000 0.463 26 V N 1.600 121.519 119.914 0.007 0.000 2.525 26 V HA 0.572 4.692 4.120 0.000 0.000 0.299 26 V C -0.913 175.192 176.094 0.018 0.000 1.034 26 V CA -0.413 61.898 62.300 0.019 0.000 0.863 26 V CB 1.571 33.403 31.823 0.014 0.000 0.999 26 V HN 1.003 nan 8.190 nan 0.000 0.423 27 D N 3.485 123.901 120.400 0.026 0.000 2.277 27 D HA 0.263 4.903 4.640 0.000 0.000 0.249 27 D C 0.720 177.030 176.300 0.018 0.000 1.134 27 D CA -0.072 53.941 54.000 0.022 0.000 0.863 27 D CB 1.458 42.275 40.800 0.029 0.000 1.143 27 D HN 0.408 nan 8.370 nan 0.000 0.458 28 Q N 2.014 121.822 119.800 0.012 0.000 2.319 28 Q HA 0.073 4.413 4.340 0.000 0.000 0.202 28 Q C 0.062 176.066 176.000 0.006 0.000 0.896 28 Q CA 0.138 55.946 55.803 0.008 0.000 0.942 28 Q CB -0.010 28.732 28.738 0.006 0.000 1.083 28 Q HN 0.471 nan 8.270 nan 0.000 0.510 29 T N 4.384 118.943 114.554 0.008 0.000 2.800 29 T HA 0.047 4.397 4.350 0.000 0.000 0.283 29 T C -2.320 172.383 174.700 0.004 0.000 0.999 29 T CA -0.529 61.575 62.100 0.007 0.000 1.176 29 T CB 0.180 69.054 68.868 0.010 0.000 0.973 29 T HN 0.065 nan 8.240 nan 0.000 0.519 30 P HA 0.243 nan 4.420 nan 0.000 0.266 30 P C 1.149 178.447 177.300 -0.004 0.000 1.195 30 P CA 0.652 63.751 63.100 -0.002 0.000 0.768 30 P CB 0.339 32.038 31.700 -0.002 0.000 0.838 31 G N 1.063 109.857 108.800 -0.010 0.000 2.299 31 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 31 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 31 G C 0.153 175.041 174.900 -0.019 0.000 1.027 31 G CA -0.091 45.001 45.100 -0.013 0.000 0.619 31 G HN 0.562 nan 8.290 nan 0.000 0.513 32 V N 3.130 123.037 119.914 -0.011 0.000 2.475 32 V HA 0.077 4.197 4.120 0.000 0.000 0.292 32 V C 1.841 177.903 176.094 -0.053 0.000 1.003 32 V CA 1.299 63.594 62.300 -0.007 0.000 1.120 32 V CB 1.080 32.911 31.823 0.013 0.000 0.937 32 V HN 0.447 nan 8.190 nan 0.000 0.476 33 K N 4.257 124.598 120.400 -0.100 0.000 2.097 33 K HA -0.073 4.247 4.320 0.000 0.000 0.205 33 K C -0.221 176.001 176.600 -0.631 0.000 1.050 33 K CA 1.472 57.555 56.287 -0.341 0.000 0.938 33 K CB 0.047 32.326 32.500 -0.367 0.000 0.718 33 K HN 0.677 nan 8.250 nan 0.000 0.442 34 Y N 0.233 120.565 120.300 0.053 0.000 2.787 34 Y HA 0.195 4.746 4.550 0.000 0.000 0.352 34 Y C -1.992 173.942 175.900 0.056 0.000 1.027 34 Y CA -2.163 55.972 58.100 0.060 0.000 1.219 34 Y CB 1.347 39.820 38.460 0.021 0.000 1.110 34 Y HN 0.003 nan 8.280 nan 0.000 0.614 35 P HA -0.078 nan 4.420 nan 0.000 0.220 35 P C 0.153 177.515 177.300 0.104 0.000 1.152 35 P CA 0.815 63.967 63.100 0.087 0.000 0.812 35 P CB 0.406 32.136 31.700 0.049 0.000 0.792 36 V N 2.308 122.310 119.914 0.147 0.000 2.397 36 V HA 0.059 4.179 4.120 0.000 0.000 0.262 36 V C 0.718 176.922 176.094 0.184 0.000 1.047 36 V CA -0.031 62.353 62.300 0.141 0.000 1.003 36 V CB -0.465 31.442 31.823 0.140 0.000 1.037 36 V HN -0.004 nan 8.190 nan 0.000 0.480 37 I N 6.116 126.747 120.570 0.102 0.000 2.281 37 I HA 0.245 4.415 4.170 0.000 0.000 0.293 37 I C -0.104 176.029 176.117 0.027 0.000 1.085 37 I CA -0.109 61.243 61.300 0.086 0.000 1.257 37 I CB 0.955 38.979 38.000 0.041 0.000 1.430 37 I HN 0.331 nan 8.210 nan 0.000 0.489 38 V N 6.719 126.671 119.914 0.062 0.000 2.532 38 V HA 0.478 4.598 4.120 0.000 0.000 0.295 38 V C 0.154 176.028 176.094 -0.366 0.000 1.041 38 V CA -0.759 61.413 62.300 -0.213 0.000 0.926 38 V CB 1.899 33.499 31.823 -0.371 0.000 0.992 38 V HN 0.699 nan 8.190 nan 0.000 0.457 39 R N 2.193 122.350 120.500 -0.572 0.000 2.711 39 R HA 0.729 5.069 4.340 0.000 0.000 0.284 39 R C -1.753 174.065 176.300 -0.804 0.000 0.968 39 R CA -0.392 55.429 56.100 -0.465 0.000 0.924 39 R CB 1.460 31.622 30.300 -0.230 0.000 1.162 39 R HN 0.536 nan 8.270 nan 0.000 0.465 40 F N 0.521 120.262 119.950 -0.350 0.000 2.611 40 F HA 0.316 4.844 4.527 0.000 0.000 0.324 40 F C 0.797 176.521 175.800 -0.126 0.000 1.061 40 F CA -0.772 57.007 58.000 -0.368 0.000 0.954 40 F CB 1.797 40.273 39.000 -0.873 0.000 1.301 40 F HN 0.531 nan 8.300 nan 0.000 0.482 41 D N 0.115 120.619 120.400 0.174 0.000 2.162 41 D HA -0.047 4.593 4.640 0.000 0.000 0.203 41 D C 0.284 176.706 176.300 0.203 0.000 0.967 41 D CA 1.129 55.216 54.000 0.145 0.000 0.840 41 D CB 0.103 40.972 40.800 0.115 0.000 0.972 41 D HN 0.506 nan 8.370 nan 0.000 0.482 42 K N 0.767 121.366 120.400 0.332 0.000 2.203 42 K HA 0.470 4.790 4.320 0.000 0.000 0.251 42 K C 0.074 176.944 176.600 0.450 0.000 0.944 42 K CA -0.938 55.549 56.287 0.333 0.000 0.829 42 K CB 2.759 35.448 32.500 0.315 0.000 1.125 42 K HN -0.161 nan 8.250 nan 0.000 0.430 43 V N 0.027 120.074 119.914 0.222 0.000 3.003 43 V HA 0.221 4.341 4.120 0.000 0.000 0.305 43 V C -0.014 175.857 176.094 -0.371 0.000 1.078 43 V CA -0.692 61.670 62.300 0.103 0.000 1.083 43 V CB 0.570 32.406 31.823 0.020 0.000 1.039 43 V HN 1.074 nan 8.190 nan 0.000 0.481 44 N N 1.265 119.522 118.700 -0.738 0.000 2.645 44 N HA 0.266 5.006 4.740 0.000 0.000 0.308 44 N C 0.538 175.458 175.510 -0.983 0.000 1.335 44 N CA -0.158 51.732 53.050 -1.934 0.000 0.909 44 N CB -0.219 37.135 38.487 -1.889 0.000 1.109 44 N HN 0.663 nan 8.380 nan 0.000 0.555 45 Y N -1.042 118.837 120.300 -0.702 0.000 2.519 45 Y HA 0.130 4.680 4.550 0.000 0.000 0.287 45 Y C 0.520 176.311 175.900 -0.182 0.000 1.128 45 Y CA -0.088 57.838 58.100 -0.290 0.000 1.282 45 Y CB 0.056 38.424 38.460 -0.153 0.000 1.027 45 Y HN 0.239 nan 8.280 nan 0.000 0.551 46 T N 1.705 116.235 114.554 -0.040 0.000 2.800 46 T HA 0.302 4.652 4.350 0.000 0.000 0.283 46 T C 0.420 175.131 174.700 0.018 0.000 0.999 46 T CA 1.057 63.154 62.100 -0.005 0.000 1.176 46 T CB -0.186 68.674 68.868 -0.014 0.000 0.973 46 T HN 0.612 nan 8.240 nan 0.000 0.519 47 G N 2.383 111.208 108.800 0.042 0.000 2.352 47 G HA2 0.235 4.195 3.960 0.000 0.000 0.303 47 G HA3 0.235 4.195 3.960 0.000 0.000 0.303 47 G C -1.553 173.408 174.900 0.101 0.000 1.593 47 G CA -1.194 43.948 45.100 0.071 0.000 0.963 47 G HN 0.558 nan 8.290 nan 0.000 0.685 48 Y N 1.831 122.125 120.300 -0.009 0.000 2.379 48 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 48 Y C 1.289 177.180 175.900 -0.015 0.000 1.238 48 Y CA 0.756 58.849 58.100 -0.013 0.000 1.405 48 Y CB 1.282 39.736 38.460 -0.009 0.000 1.310 48 Y HN 0.939 nan 8.280 nan 0.000 0.569 49 S N 3.448 118.812 115.700 -0.559 0.000 2.702 49 S HA 0.225 4.695 4.470 0.000 0.000 0.314 49 S C 1.077 175.561 174.600 -0.194 0.000 1.244 49 S CA 1.099 59.062 58.200 -0.395 0.000 1.058 49 S CB -0.920 61.967 63.200 -0.522 0.000 0.783 49 S HN 1.661 nan 8.310 nan 0.000 0.503 50 G N 2.874 111.624 108.800 -0.084 0.000 2.176 50 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 50 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 50 G C 0.232 175.151 174.900 0.030 0.000 0.979 50 G CA 0.356 45.448 45.100 -0.014 0.000 0.641 50 G HN 1.330 nan 8.290 nan 0.000 0.530 51 S N 0.244 115.970 115.700 0.043 0.000 2.548 51 S HA 0.612 5.082 4.470 0.000 0.000 0.277 51 S C 1.010 175.634 174.600 0.039 0.000 1.315 51 S CA 0.834 59.070 58.200 0.060 0.000 1.050 51 S CB 1.049 64.295 63.200 0.076 0.000 0.918 51 S HN 1.680 nan 8.310 nan 0.000 0.497 52 A N 4.236 127.079 122.820 0.038 0.000 3.181 52 A HA 0.605 4.925 4.320 0.000 0.000 0.293 52 A C 0.536 178.140 177.584 0.033 0.000 1.346 52 A CA 0.049 52.106 52.037 0.033 0.000 1.018 52 A CB -1.015 18.002 19.000 0.029 0.000 1.093 52 A HN 1.234 nan 8.150 nan 0.000 0.629 53 S N -1.856 113.865 115.700 0.034 0.000 2.872 53 S HA 0.655 5.126 4.470 0.000 0.000 0.289 53 S C 0.261 174.878 174.600 0.028 0.000 1.245 53 S CA 0.186 58.405 58.200 0.032 0.000 1.270 53 S CB -0.399 62.822 63.200 0.034 0.000 1.344 53 S HN 2.151 nan 8.310 nan 0.000 0.438 54 G N -0.317 108.503 108.800 0.033 0.000 2.892 54 G HA2 0.337 4.298 3.960 0.000 0.000 0.686 54 G HA3 0.337 4.298 3.960 0.000 0.000 0.686 54 G C -0.076 174.846 174.900 0.036 0.000 1.244 54 G CA -0.150 44.971 45.100 0.036 0.000 0.947 54 G HN 2.261 nan 8.290 nan 0.000 0.584 55 V N 0.160 120.117 119.914 0.071 0.000 4.056 55 V HA -0.230 3.890 4.120 0.000 0.000 0.459 55 V C 0.751 177.005 176.094 0.266 0.000 0.682 55 V CA 1.971 64.350 62.300 0.131 0.000 1.872 55 V CB -1.184 30.702 31.823 0.104 0.000 2.268 55 V HN 2.347 nan 8.190 nan 0.000 0.494 56 N N 0.970 119.823 118.700 0.255 0.000 2.291 56 N HA 0.354 5.095 4.740 0.000 0.000 0.244 56 N C -0.169 175.440 175.510 0.165 0.000 1.216 56 N CA 0.320 53.544 53.050 0.291 0.000 0.879 56 N CB 1.690 40.294 38.487 0.194 0.000 1.167 56 N HN 0.829 nan 8.380 nan 0.000 0.515 57 T N -0.694 113.971 114.554 0.185 0.000 2.952 57 T HA 0.597 4.947 4.350 0.000 0.000 0.305 57 T C -1.968 172.843 174.700 0.185 0.000 1.064 57 T CA -0.568 61.613 62.100 0.135 0.000 1.008 57 T CB 1.310 70.219 68.868 0.068 0.000 1.078 57 T HN 0.258 nan 8.240 nan 0.000 0.459 58 N N 2.601 121.435 118.700 0.223 0.000 2.708 58 N HA 0.534 5.274 4.740 0.000 0.000 0.257 58 N C -1.749 173.768 175.510 0.012 0.000 1.373 58 N CA -0.642 52.460 53.050 0.087 0.000 0.843 58 N CB 1.601 40.123 38.487 0.059 0.000 1.503 58 N HN 0.565 nan 8.380 nan 0.000 0.504 59 N N 0.395 118.961 118.700 -0.223 0.000 2.417 59 N HA 0.556 5.296 4.740 0.000 0.000 0.300 59 N C -1.342 173.985 175.510 -0.305 0.000 1.102 59 N CA -0.005 53.005 53.050 -0.068 0.000 0.886 59 N CB 0.719 39.225 38.487 0.033 0.000 1.203 59 N HN 0.350 nan 8.380 nan 0.000 0.496 60 F N -0.322 119.730 119.950 0.170 0.000 2.650 60 F HA 0.723 5.250 4.527 0.000 0.000 0.320 60 F C 0.300 176.268 175.800 0.280 0.000 1.091 60 F CA -1.286 56.848 58.000 0.224 0.000 0.962 60 F CB 0.837 39.914 39.000 0.128 0.000 1.363 60 F HN 0.374 nan 8.300 nan 0.000 0.482 61 A N 0.768 123.887 122.820 0.498 0.000 2.293 61 A HA 0.602 4.922 4.320 0.000 0.000 0.302 61 A C 0.792 178.456 177.584 0.134 0.000 1.119 61 A CA -0.467 51.708 52.037 0.231 0.000 0.823 61 A CB 0.456 19.562 19.000 0.176 0.000 1.097 61 A HN 0.926 nan 8.150 nan 0.000 0.491 62 L N 1.143 122.447 121.223 0.135 0.000 2.079 62 L HA -0.206 4.134 4.340 0.000 0.000 0.210 62 L C 2.383 179.311 176.870 0.097 0.000 1.081 62 L CA 1.767 56.668 54.840 0.102 0.000 0.752 62 L CB -0.492 41.623 42.059 0.095 0.000 0.896 62 L HN 0.972 nan 8.230 nan 0.000 0.433 63 H N -0.790 118.329 119.070 0.081 0.000 2.563 63 H HA -0.015 4.541 4.556 0.000 0.000 0.272 63 H C 1.061 176.456 175.328 0.112 0.000 1.005 63 H CA 0.740 56.835 56.048 0.079 0.000 1.171 63 H CB -0.182 29.622 29.762 0.070 0.000 1.351 63 H HN 0.519 nan 8.280 nan 0.000 0.602 64 E N 0.961 120.986 120.200 -0.292 0.000 2.481 64 E HA 0.140 4.490 4.350 0.000 0.000 0.198 64 E C 0.359 176.935 176.600 -0.040 0.000 1.027 64 E CA 0.035 56.359 56.400 -0.127 0.000 0.900 64 E CB 1.141 30.843 29.700 0.004 0.000 0.993 64 E HN 0.367 nan 8.360 nan 0.000 0.482 65 V N -1.621 118.260 119.914 -0.056 0.000 2.960 65 V HA 0.493 4.613 4.120 0.000 0.000 0.315 65 V C -0.710 175.348 176.094 -0.060 0.000 1.087 65 V CA -1.025 61.213 62.300 -0.104 0.000 0.982 65 V CB 2.001 33.741 31.823 -0.138 0.000 1.039 65 V HN -0.082 nan 8.190 nan 0.000 0.437 66 Q N 1.133 120.887 119.800 -0.077 0.000 2.294 66 Q HA 0.351 4.691 4.340 0.000 0.000 0.264 66 Q C -0.654 175.308 176.000 -0.064 0.000 0.992 66 Q CA -0.367 55.405 55.803 -0.052 0.000 0.747 66 Q CB 1.987 30.697 28.738 -0.048 0.000 1.262 66 Q HN 0.996 nan 8.270 nan 0.000 0.452 67 E N 2.313 122.483 120.200 -0.051 0.000 2.414 67 E HA 0.071 4.421 4.350 0.000 0.000 0.263 67 E C 0.199 176.770 176.600 -0.048 0.000 1.000 67 E CA 0.062 56.429 56.400 -0.054 0.000 0.914 67 E CB 0.825 30.501 29.700 -0.041 0.000 0.948 67 E HN 0.529 nan 8.360 nan 0.000 0.444 68 V N 2.105 121.987 119.914 -0.053 0.000 3.240 68 V HA 0.451 4.571 4.120 0.000 0.000 0.218 68 V C 1.110 177.181 176.094 -0.038 0.000 1.190 68 V CA 0.209 62.482 62.300 -0.045 0.000 1.280 68 V CB -1.238 30.554 31.823 -0.050 0.000 1.244 68 V HN 0.779 nan 8.190 nan 0.000 0.512 69 A N 0.000 122.795 122.820 -0.041 0.000 2.254 69 A HA 0.000 4.320 4.320 0.000 0.000 0.244 69 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 69 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 69 A HN 0.000 nan 8.150 nan 0.000 0.486