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 1ceb_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKTGNGKNYR GTMSKTKNGI TcQKWSSTSP HRPRFSPATH PSEGLEENYc DATA SEQUENCE RNPDNDPQGP WcYTTDPEKR YDYcDILEc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.205 174.090 0.191 0.000 1.270 1 c CA 0.000 56.410 56.329 0.135 0.000 1.963 1 c CB 0.000 42.545 42.510 0.059 0.000 2.134 2 K N 0.850 121.255 120.400 0.009 0.000 2.208 2 K HA 0.819 5.140 4.320 0.001 0.000 0.247 2 K C -0.735 175.872 176.600 0.013 0.000 0.953 2 K CA 0.369 56.654 56.287 -0.004 0.000 0.837 2 K CB 2.110 34.505 32.500 -0.175 0.000 1.131 2 K HN 1.298 nan 8.250 nan 0.000 0.431 3 T N -0.080 114.494 114.554 0.034 0.000 2.886 3 T HA 0.562 4.912 4.350 0.001 0.000 0.292 3 T C 0.590 175.300 174.700 0.018 0.000 1.012 3 T CA 0.530 62.643 62.100 0.021 0.000 0.982 3 T CB 1.271 70.156 68.868 0.029 0.000 1.018 3 T HN 1.011 nan 8.240 nan 0.000 0.451 4 G N 4.822 113.628 108.800 0.009 0.000 2.591 4 G HA2 -0.410 3.551 3.960 0.001 0.000 0.298 4 G HA3 -0.410 3.551 3.960 0.001 0.000 0.298 4 G C 0.771 175.675 174.900 0.008 0.000 1.195 4 G CA 1.076 46.182 45.100 0.010 0.000 0.989 4 G HN 1.589 nan 8.290 nan 0.000 0.551 5 N N 1.191 119.902 118.700 0.018 0.000 2.422 5 N HA 0.394 5.135 4.740 0.001 0.000 0.181 5 N C 1.548 177.074 175.510 0.026 0.000 1.080 5 N CA 1.252 54.318 53.050 0.027 0.000 0.893 5 N CB 0.206 38.718 38.487 0.041 0.000 0.973 5 N HN 2.297 nan 8.380 nan 0.000 0.456 6 G N 0.953 109.770 108.800 0.028 0.000 2.256 6 G HA2 -0.269 3.691 3.960 0.001 0.000 0.272 6 G HA3 -0.269 3.691 3.960 0.001 0.000 0.272 6 G C 0.842 175.787 174.900 0.075 0.000 1.076 6 G CA 0.239 45.372 45.100 0.055 0.000 0.882 6 G HN 0.192 nan 8.290 nan 0.000 0.497 7 K N -0.033 120.396 120.400 0.049 0.000 2.097 7 K HA -0.007 4.313 4.320 0.001 0.000 0.206 7 K C 1.797 178.412 176.600 0.026 0.000 1.049 7 K CA 1.491 57.795 56.287 0.028 0.000 0.933 7 K CB -0.253 32.262 32.500 0.025 0.000 0.717 7 K HN 0.674 nan 8.250 nan 0.000 0.442 8 N N -0.585 118.144 118.700 0.048 0.000 2.251 8 N HA -0.030 4.710 4.740 0.001 0.000 0.217 8 N C -0.686 174.860 175.510 0.059 0.000 1.124 8 N CA -0.296 52.774 53.050 0.034 0.000 0.843 8 N CB 0.247 38.748 38.487 0.024 0.000 1.024 8 N HN 0.038 nan 8.380 nan 0.000 0.501 9 Y N 1.741 122.019 120.300 -0.036 0.000 2.465 9 Y HA 0.119 4.670 4.550 0.001 0.000 0.331 9 Y C 0.183 176.060 175.900 -0.038 0.000 1.102 9 Y CA -0.049 58.031 58.100 -0.034 0.000 1.358 9 Y CB 0.442 38.883 38.460 -0.032 0.000 1.213 9 Y HN -0.099 nan 8.280 nan 0.000 0.525 10 R N 5.160 125.263 120.500 -0.661 0.000 2.772 10 R HA 0.289 4.630 4.340 0.001 0.000 0.358 10 R C 0.305 176.156 176.300 -0.749 0.000 1.143 10 R CA -0.037 55.716 56.100 -0.578 0.000 1.153 10 R CB 0.374 30.527 30.300 -0.246 0.000 1.329 10 R HN 0.935 nan 8.270 nan 0.000 0.615 11 G N -0.369 107.504 108.800 -1.544 0.000 2.494 11 G HA2 0.180 4.141 3.960 0.001 0.000 0.270 11 G HA3 0.180 4.141 3.960 0.001 0.000 0.270 11 G C 0.378 174.908 174.900 -0.617 0.000 1.423 11 G CA 0.149 44.738 45.100 -0.852 0.000 1.055 11 G HN 0.179 nan 8.290 nan 0.000 0.536 12 T N -2.856 111.399 114.554 -0.498 0.000 3.339 12 T HA 0.316 4.667 4.350 0.001 0.000 0.292 12 T C 0.620 175.078 174.700 -0.404 0.000 1.012 12 T CA -0.441 61.070 62.100 -0.982 0.000 0.937 12 T CB 0.061 68.380 68.868 -0.915 0.000 1.164 12 T HN 0.200 nan 8.240 nan 0.000 0.509 13 M N 3.602 123.175 119.600 -0.045 0.000 2.252 13 M HA 0.254 4.735 4.480 0.001 0.000 0.348 13 M C 0.889 177.254 176.300 0.108 0.000 1.334 13 M CA 0.080 55.413 55.300 0.055 0.000 1.071 13 M CB 0.595 33.257 32.600 0.102 0.000 1.763 13 M HN 0.510 nan 8.290 nan 0.000 0.452 14 S N 2.688 118.456 115.700 0.113 0.000 2.819 14 S HA 0.373 4.844 4.470 0.001 0.000 0.249 14 S C 0.153 174.809 174.600 0.094 0.000 1.030 14 S CA -0.580 57.715 58.200 0.157 0.000 1.052 14 S CB 0.688 64.006 63.200 0.198 0.000 1.017 14 S HN 0.682 nan 8.310 nan 0.000 0.576 15 K N 1.858 122.303 120.400 0.074 0.000 2.435 15 K HA 0.534 4.855 4.320 0.001 0.000 0.251 15 K C -0.018 176.618 176.600 0.060 0.000 0.954 15 K CA -0.490 55.830 56.287 0.056 0.000 0.820 15 K CB 2.072 34.599 32.500 0.044 0.000 1.292 15 K HN 0.302 nan 8.250 nan 0.000 0.436 16 T N -1.096 113.494 114.554 0.059 0.000 2.773 16 T HA 0.026 4.376 4.350 0.001 0.000 0.337 16 T C 1.218 175.955 174.700 0.063 0.000 1.086 16 T CA -0.277 61.868 62.100 0.075 0.000 0.998 16 T CB 0.312 69.224 68.868 0.072 0.000 1.281 16 T HN 0.683 nan 8.240 nan 0.000 0.525 17 K N 0.359 120.804 120.400 0.075 0.000 2.439 17 K HA -0.033 4.288 4.320 0.001 0.000 0.197 17 K C 0.782 177.400 176.600 0.030 0.000 1.041 17 K CA 1.127 57.443 56.287 0.048 0.000 0.970 17 K CB -0.579 31.953 32.500 0.053 0.000 0.773 17 K HN 0.529 nan 8.250 nan 0.000 0.479 18 N N 0.448 119.166 118.700 0.031 0.000 2.336 18 N HA 0.085 4.825 4.740 0.001 0.000 0.189 18 N C 0.679 176.200 175.510 0.018 0.000 1.113 18 N CA 0.739 53.800 53.050 0.018 0.000 0.858 18 N CB 0.791 39.285 38.487 0.012 0.000 0.970 18 N HN 0.477 nan 8.380 nan 0.000 0.471 19 G N 0.967 109.782 108.800 0.025 0.000 2.162 19 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 19 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 19 G C 0.227 175.143 174.900 0.026 0.000 0.976 19 G CA 0.204 45.319 45.100 0.024 0.000 0.655 19 G HN 0.445 nan 8.290 nan 0.000 0.533 20 I N 1.560 122.146 120.570 0.027 0.000 2.634 20 I HA 0.435 4.606 4.170 0.001 0.000 0.284 20 I C 0.761 176.898 176.117 0.033 0.000 1.124 20 I CA -0.184 61.133 61.300 0.027 0.000 1.417 20 I CB 0.762 38.779 38.000 0.027 0.000 1.396 20 I HN 0.064 nan 8.210 nan 0.000 0.571 21 T N 7.154 121.726 114.554 0.030 0.000 2.834 21 T HA 0.113 4.464 4.350 0.001 0.000 0.298 21 T C 0.238 174.953 174.700 0.025 0.000 0.966 21 T CA -0.451 61.667 62.100 0.031 0.000 1.141 21 T CB -0.142 68.742 68.868 0.026 0.000 0.905 21 T HN 0.646 nan 8.240 nan 0.000 0.535 22 c N 3.229 121.840 118.600 0.018 0.000 2.835 22 c HA 0.191 4.762 4.570 0.001 0.000 0.340 22 c C 1.034 175.103 174.090 -0.034 0.000 1.387 22 c CA -0.482 55.831 56.329 -0.027 0.000 2.196 22 c CB -0.167 42.306 42.510 -0.063 0.000 2.473 22 c HN 0.765 nan 8.230 nan 0.000 0.757 23 Q N 0.024 119.778 119.800 -0.077 0.000 2.297 23 Q HA 0.355 4.696 4.340 0.001 0.000 0.268 23 Q C -0.763 175.118 176.000 -0.199 0.000 1.045 23 Q CA -0.611 55.150 55.803 -0.069 0.000 0.861 23 Q CB 1.004 29.749 28.738 0.011 0.000 1.344 23 Q HN 0.583 nan 8.270 nan 0.000 0.452 24 K N 1.126 121.447 120.400 -0.132 0.000 2.154 24 K HA 0.055 4.375 4.320 0.001 0.000 0.264 24 K C 0.373 176.917 176.600 -0.093 0.000 1.008 24 K CA -0.085 56.119 56.287 -0.139 0.000 0.937 24 K CB 0.643 33.118 32.500 -0.041 0.000 1.002 24 K HN 0.677 nan 8.250 nan 0.000 0.469 25 W N 0.561 121.884 121.300 0.038 0.000 2.465 25 W HA -0.130 4.530 4.660 0.000 0.000 0.268 25 W C 1.999 178.543 176.519 0.042 0.000 1.242 25 W CA 0.780 58.169 57.345 0.074 0.000 1.248 25 W CB -0.075 29.415 29.460 0.050 0.000 1.118 25 W HN 0.590 nan 8.180 nan 0.000 0.587 26 S N -1.878 113.943 115.700 0.201 0.000 2.577 26 S HA 0.205 4.676 4.470 0.001 0.000 0.219 26 S C 0.637 175.270 174.600 0.055 0.000 0.962 26 S CA -0.219 58.048 58.200 0.111 0.000 0.921 26 S CB -0.010 63.240 63.200 0.083 0.000 0.789 26 S HN -0.023 nan 8.310 nan 0.000 0.497 27 S N 1.178 116.900 115.700 0.036 0.000 2.722 27 S HA 0.588 5.059 4.470 0.001 0.000 0.292 27 S C 0.645 175.237 174.600 -0.012 0.000 1.135 27 S CA 0.126 58.327 58.200 0.002 0.000 1.003 27 S CB 1.570 64.762 63.200 -0.014 0.000 1.067 27 S HN 0.541 nan 8.310 nan 0.000 0.546 28 T N -0.993 113.547 114.554 -0.024 0.000 3.337 28 T HA 0.423 4.773 4.350 0.001 0.000 0.299 28 T C -0.181 174.493 174.700 -0.044 0.000 0.998 28 T CA -0.217 61.862 62.100 -0.035 0.000 0.948 28 T CB -0.098 68.757 68.868 -0.021 0.000 1.170 28 T HN 0.436 nan 8.240 nan 0.000 0.508 29 S N 1.418 117.087 115.700 -0.052 0.000 2.536 29 S HA 0.588 5.059 4.470 0.001 0.000 0.271 29 S C -2.597 171.953 174.600 -0.083 0.000 1.134 29 S CA -1.223 56.929 58.200 -0.079 0.000 0.897 29 S CB 2.190 65.352 63.200 -0.063 0.000 1.094 29 S HN -0.045 nan 8.310 nan 0.000 0.473 30 P HA 0.113 nan 4.420 nan 0.000 0.237 30 P C -0.473 176.552 177.300 -0.459 0.000 1.178 30 P CA 0.731 63.663 63.100 -0.281 0.000 0.766 30 P CB -0.292 31.191 31.700 -0.363 0.000 0.876 31 H N -0.945 118.113 119.070 -0.021 0.000 2.538 31 H HA 0.426 4.982 4.556 0.001 0.000 0.353 31 H C 0.189 175.440 175.328 -0.128 0.000 1.109 31 H CA -0.786 55.232 56.048 -0.049 0.000 1.192 31 H CB 1.810 31.560 29.762 -0.020 0.000 1.555 31 H HN -0.266 nan 8.280 nan 0.000 0.518 32 R N 3.486 123.995 120.500 0.015 0.000 2.207 32 R HA 0.250 4.590 4.340 0.001 0.000 0.334 32 R C -2.638 173.575 176.300 -0.145 0.000 1.013 32 R CA -1.771 54.295 56.100 -0.056 0.000 0.858 32 R CB 0.708 30.995 30.300 -0.021 0.000 1.094 32 R HN 0.481 nan 8.270 nan 0.000 0.457 33 P HA 0.243 nan 4.420 nan 0.000 0.279 33 P C -0.147 177.124 177.300 -0.049 0.000 1.239 33 P CA -0.360 62.465 63.100 -0.458 0.000 0.789 33 P CB 1.121 32.539 31.700 -0.470 0.000 0.933 34 R N 0.693 121.275 120.500 0.138 0.000 2.210 34 R HA 0.171 4.512 4.340 0.001 0.000 0.203 34 R C 0.078 176.495 176.300 0.195 0.000 1.010 34 R CA 0.695 56.901 56.100 0.177 0.000 1.008 34 R CB -0.015 30.388 30.300 0.173 0.000 0.923 34 R HN 0.406 nan 8.270 nan 0.000 0.469 35 F N -0.143 120.036 119.950 0.382 0.000 2.469 35 F HA 0.380 4.908 4.527 0.001 0.000 0.332 35 F C 0.284 176.301 175.800 0.362 0.000 1.103 35 F CA -0.585 57.574 58.000 0.264 0.000 0.979 35 F CB 2.027 41.065 39.000 0.063 0.000 1.137 35 F HN -0.174 nan 8.300 nan 0.000 0.463 36 S N 2.769 118.715 115.700 0.410 0.000 2.615 36 S HA 0.466 4.937 4.470 0.001 0.000 0.268 36 S C -2.754 171.970 174.600 0.206 0.000 1.146 36 S CA -1.134 57.249 58.200 0.305 0.000 0.818 36 S CB 1.721 65.061 63.200 0.232 0.000 1.111 36 S HN 0.149 nan 8.310 nan 0.000 0.465 37 P HA 0.091 nan 4.420 nan 0.000 0.220 37 P C 1.567 178.901 177.300 0.056 0.000 1.148 37 P CA 1.777 64.916 63.100 0.064 0.000 0.803 37 P CB -0.383 31.346 31.700 0.047 0.000 0.782 38 A N -0.143 122.715 122.820 0.064 0.000 1.873 38 A HA -0.190 4.131 4.320 0.001 0.000 0.218 38 A C 2.261 179.838 177.584 -0.010 0.000 1.193 38 A CA 2.768 54.820 52.037 0.025 0.000 0.629 38 A CB -1.823 17.193 19.000 0.027 0.000 0.826 38 A HN 0.207 nan 8.150 nan 0.000 0.447 39 T N -1.191 113.357 114.554 -0.010 0.000 2.976 39 T HA 0.063 4.414 4.350 0.001 0.000 0.257 39 T C 0.140 174.613 174.700 -0.378 0.000 1.051 39 T CA 1.342 63.335 62.100 -0.177 0.000 1.141 39 T CB -0.165 68.637 68.868 -0.110 0.000 0.881 39 T HN 0.661 nan 8.240 nan 0.000 0.461 40 H N 0.038 119.103 119.070 -0.007 0.000 2.386 40 H HA 0.325 4.881 4.556 0.001 0.000 0.232 40 H C -2.121 173.193 175.328 -0.023 0.000 1.416 40 H CA -2.658 53.393 56.048 0.005 0.000 1.285 40 H CB 0.244 30.051 29.762 0.075 0.000 1.625 40 H HN 0.100 nan 8.280 nan 0.000 0.521 41 P HA -0.156 nan 4.420 nan 0.000 0.217 41 P C 1.052 178.354 177.300 0.003 0.000 1.151 41 P CA 1.296 64.399 63.100 0.006 0.000 0.849 41 P CB 0.429 32.121 31.700 -0.014 0.000 0.787 42 S N -1.062 114.647 115.700 0.015 0.000 2.593 42 S HA 0.025 4.496 4.470 0.001 0.000 0.217 42 S C 1.227 175.820 174.600 -0.012 0.000 0.966 42 S CA 0.287 58.489 58.200 0.002 0.000 0.914 42 S CB -0.478 62.727 63.200 0.009 0.000 0.776 42 S HN 0.092 nan 8.310 nan 0.000 0.523 43 E N 0.741 120.930 120.200 -0.018 0.000 2.489 43 E HA 0.204 4.555 4.350 0.001 0.000 0.193 43 E C 1.382 177.878 176.600 -0.173 0.000 1.057 43 E CA 0.094 56.442 56.400 -0.087 0.000 0.866 43 E CB -0.495 29.158 29.700 -0.079 0.000 0.916 43 E HN 0.428 nan 8.360 nan 0.000 0.500 44 G N 0.987 109.705 108.800 -0.137 0.000 2.179 44 G HA2 -0.281 3.679 3.960 0.001 0.000 0.257 44 G HA3 -0.281 3.679 3.960 0.001 0.000 0.257 44 G C 0.084 174.846 174.900 -0.231 0.000 1.010 44 G CA 0.160 45.175 45.100 -0.141 0.000 0.736 44 G HN 0.207 nan 8.290 nan 0.000 0.513 45 L N 1.689 122.710 121.223 -0.337 0.000 2.869 45 L HA 0.221 4.562 4.340 0.001 0.000 0.240 45 L C 1.292 178.033 176.870 -0.215 0.000 1.448 45 L CA 0.379 54.840 54.840 -0.631 0.000 1.158 45 L CB -1.134 40.526 42.059 -0.666 0.000 1.497 45 L HN 0.613 nan 8.230 nan 0.000 0.447 46 E N -0.689 119.458 120.200 -0.088 0.000 2.266 46 E HA 0.425 4.776 4.350 0.001 0.000 0.277 46 E C 0.218 176.705 176.600 -0.187 0.000 1.018 46 E CA -0.732 55.635 56.400 -0.055 0.000 0.840 46 E CB 1.482 31.131 29.700 -0.085 0.000 1.082 46 E HN 0.087 nan 8.360 nan 0.000 0.395 47 E N 1.507 121.573 120.200 -0.224 0.000 3.365 47 E HA -0.295 4.056 4.350 0.001 0.000 0.286 47 E C 0.211 176.705 176.600 -0.177 0.000 1.466 47 E CA 1.874 58.041 56.400 -0.389 0.000 1.995 47 E CB -0.767 28.315 29.700 -1.031 0.000 1.981 47 E HN 0.943 nan 8.360 nan 0.000 0.495 48 N N 0.109 118.680 118.700 -0.214 0.000 2.214 48 N HA 0.019 4.760 4.740 0.001 0.000 0.214 48 N C -0.481 175.079 175.510 0.083 0.000 1.132 48 N CA -0.035 52.934 53.050 -0.135 0.000 0.856 48 N CB -0.058 38.374 38.487 -0.092 0.000 1.020 48 N HN 0.222 nan 8.380 nan 0.000 0.509 49 Y N 1.149 121.573 120.300 0.207 0.000 2.702 49 Y HA 0.009 4.560 4.550 0.001 0.000 0.336 49 Y C 1.287 177.418 175.900 0.385 0.000 1.235 49 Y CA -1.688 56.561 58.100 0.248 0.000 1.492 49 Y CB -0.169 38.407 38.460 0.193 0.000 1.308 49 Y HN 0.033 nan 8.280 nan 0.000 0.589 50 c N 6.179 125.027 118.600 0.414 0.000 2.633 50 c HA 0.345 4.915 4.570 0.001 0.000 0.415 50 c C 0.729 174.976 174.090 0.261 0.000 1.393 50 c CA -0.614 55.888 56.329 0.288 0.000 1.700 50 c CB -1.296 41.319 42.510 0.175 0.000 2.541 50 c HN 0.594 nan 8.230 nan 0.000 0.603 51 R N 2.397 122.918 120.500 0.036 0.000 2.799 51 R HA 0.359 4.699 4.340 0.001 0.000 0.270 51 R C -0.893 175.097 176.300 -0.518 0.000 1.010 51 R CA -0.734 55.237 56.100 -0.216 0.000 0.916 51 R CB 1.199 31.238 30.300 -0.434 0.000 1.228 51 R HN 0.552 nan 8.270 nan 0.000 0.469 52 N N 1.914 120.407 118.700 -0.345 0.000 2.990 52 N HA 0.243 4.984 4.740 0.001 0.000 0.288 52 N C -1.941 173.439 175.510 -0.216 0.000 1.624 52 N CA -2.084 50.828 53.050 -0.230 0.000 0.961 52 N CB 0.677 39.142 38.487 -0.036 0.000 1.259 52 N HN 0.152 nan 8.380 nan 0.000 0.489 53 P HA -0.120 nan 4.420 nan 0.000 0.216 53 P C 0.464 177.657 177.300 -0.179 0.000 1.153 53 P CA 1.421 64.303 63.100 -0.363 0.000 0.858 53 P CB 0.233 31.516 31.700 -0.695 0.000 0.789 54 D N -2.340 117.914 120.400 -0.243 0.000 2.339 54 D HA -0.066 4.575 4.640 0.001 0.000 0.217 54 D C 0.576 176.894 176.300 0.030 0.000 1.050 54 D CA -0.209 53.766 54.000 -0.041 0.000 0.856 54 D CB -1.356 39.382 40.800 -0.103 0.000 0.922 54 D HN 0.141 nan 8.370 nan 0.000 0.518 55 N N 1.372 120.087 118.700 0.026 0.000 2.727 55 N HA -0.214 4.527 4.740 0.001 0.000 0.249 55 N C -0.803 174.749 175.510 0.070 0.000 1.048 55 N CA 0.603 53.683 53.050 0.049 0.000 0.714 55 N CB -1.474 37.040 38.487 0.045 0.000 0.959 55 N HN 0.318 nan 8.380 nan 0.000 0.544 56 D N 0.817 121.277 120.400 0.101 0.000 2.533 56 D HA 0.052 4.692 4.640 0.001 0.000 0.236 56 D C -1.067 175.305 176.300 0.121 0.000 1.137 56 D CA -1.181 52.895 54.000 0.126 0.000 0.867 56 D CB 0.936 41.858 40.800 0.204 0.000 1.170 56 D HN 0.266 nan 8.370 nan 0.000 0.474 57 P HA -0.140 nan 4.420 nan 0.000 0.223 57 P C 0.727 178.046 177.300 0.031 0.000 1.144 57 P CA 1.070 64.196 63.100 0.042 0.000 0.783 57 P CB 0.113 31.824 31.700 0.017 0.000 0.771 58 Q N -0.509 119.321 119.800 0.050 0.000 2.482 58 Q HA 0.225 4.565 4.340 0.001 0.000 0.209 58 Q C 0.885 176.951 176.000 0.111 0.000 0.961 58 Q CA 0.320 56.085 55.803 -0.064 0.000 0.945 58 Q CB -0.315 28.101 28.738 -0.536 0.000 1.012 58 Q HN 0.220 nan 8.270 nan 0.000 0.515 59 G N 2.141 111.058 108.800 0.196 0.000 2.787 59 G HA2 -0.194 3.767 3.960 0.001 0.000 0.685 59 G HA3 -0.194 3.767 3.960 0.001 0.000 0.685 59 G C -2.679 172.407 174.900 0.311 0.000 1.437 59 G CA -1.197 44.008 45.100 0.176 0.000 0.872 59 G HN 0.022 nan 8.290 nan 0.000 0.566 60 P HA 0.114 nan 4.420 nan 0.000 0.267 60 P C 0.478 177.911 177.300 0.221 0.000 1.158 60 P CA 1.392 64.527 63.100 0.058 0.000 0.756 60 P CB 0.096 31.761 31.700 -0.057 0.000 0.766 61 W N 1.122 122.437 121.300 0.025 0.000 2.940 61 W HA 0.610 5.272 4.660 0.003 0.000 0.394 61 W C -1.486 175.032 176.519 -0.002 0.000 1.155 61 W CA -0.859 56.432 57.345 -0.090 0.000 1.165 61 W CB 0.629 29.819 29.460 -0.451 0.000 1.492 61 W HN 0.697 nan 8.180 nan 0.000 0.593 62 c N -1.009 117.753 118.600 0.270 0.000 3.306 62 c HA 0.675 5.246 4.570 0.001 0.000 0.335 62 c C -1.096 172.946 174.090 -0.080 0.000 1.382 62 c CA -1.011 55.145 56.329 -0.288 0.000 1.254 62 c CB 0.874 43.219 42.510 -0.274 0.000 1.555 62 c HN 0.658 nan 8.230 nan 0.000 0.463 63 Y N 0.791 120.975 120.300 -0.194 0.000 2.346 63 Y HA 0.502 5.052 4.550 0.001 0.000 0.330 63 Y C 1.371 177.266 175.900 -0.008 0.000 1.178 63 Y CA 0.399 58.514 58.100 0.024 0.000 1.331 63 Y CB 0.766 39.259 38.460 0.054 0.000 1.253 63 Y HN 0.767 nan 8.280 nan 0.000 0.529 64 T N 0.949 115.637 114.554 0.223 0.000 2.907 64 T HA 0.154 4.504 4.350 0.001 0.000 0.284 64 T C 0.934 175.750 174.700 0.193 0.000 1.004 64 T CA -0.459 61.738 62.100 0.162 0.000 1.063 64 T CB 0.745 69.691 68.868 0.130 0.000 0.992 64 T HN 0.810 nan 8.240 nan 0.000 0.483 65 T N -0.799 113.809 114.554 0.091 0.000 3.169 65 T HA 0.102 4.452 4.350 0.001 0.000 0.250 65 T C 0.301 175.025 174.700 0.040 0.000 1.111 65 T CA -0.379 61.749 62.100 0.046 0.000 1.010 65 T CB -0.125 68.753 68.868 0.018 0.000 0.984 65 T HN 0.415 nan 8.240 nan 0.000 0.537 66 D N 2.473 122.923 120.400 0.083 0.000 2.313 66 D HA 0.267 4.908 4.640 0.001 0.000 0.239 66 D C -1.481 174.887 176.300 0.114 0.000 1.142 66 D CA -2.728 51.315 54.000 0.072 0.000 0.847 66 D CB 1.974 42.809 40.800 0.060 0.000 1.082 66 D HN -0.007 nan 8.370 nan 0.000 0.480 67 P HA -0.104 nan 4.420 nan 0.000 0.216 67 P C 0.241 177.596 177.300 0.091 0.000 1.153 67 P CA 0.999 64.073 63.100 -0.042 0.000 0.848 67 P CB 0.294 31.953 31.700 -0.067 0.000 0.787 68 E N -0.467 119.781 120.200 0.081 0.000 2.365 68 E HA 0.061 4.412 4.350 0.001 0.000 0.188 68 E C 0.276 176.929 176.600 0.089 0.000 1.102 68 E CA 0.400 56.852 56.400 0.086 0.000 0.927 68 E CB -0.579 29.147 29.700 0.043 0.000 1.073 68 E HN 0.116 nan 8.360 nan 0.000 0.467 69 K N 0.491 120.974 120.400 0.140 0.000 2.705 69 K HA 0.217 4.537 4.320 0.001 0.000 0.238 69 K C 0.313 176.934 176.600 0.035 0.000 0.996 69 K CA -0.441 55.881 56.287 0.058 0.000 1.007 69 K CB 0.423 32.940 32.500 0.029 0.000 1.206 69 K HN -0.095 nan 8.250 nan 0.000 0.488 70 R N 2.304 122.696 120.500 -0.179 0.000 2.080 70 R HA -0.123 4.218 4.340 0.001 0.000 0.236 70 R C -0.136 176.058 176.300 -0.177 0.000 1.137 70 R CA 2.057 57.798 56.100 -0.597 0.000 0.943 70 R CB -0.124 29.951 30.300 -0.375 0.000 0.846 70 R HN 0.655 nan 8.270 nan 0.000 0.431 71 Y N -2.560 117.589 120.300 -0.252 0.000 2.974 71 Y HA 0.710 5.260 4.550 0.001 0.000 0.310 71 Y C -1.308 174.487 175.900 -0.174 0.000 1.526 71 Y CA -1.888 56.058 58.100 -0.255 0.000 1.087 71 Y CB 0.754 38.878 38.460 -0.560 0.000 1.404 71 Y HN 0.011 nan 8.280 nan 0.000 0.491 72 D N -1.750 118.503 120.400 -0.245 0.000 2.912 72 D HA 0.213 4.854 4.640 0.001 0.000 0.263 72 D C -2.079 174.256 176.300 0.059 0.000 1.152 72 D CA -0.727 53.163 54.000 -0.183 0.000 0.728 72 D CB 0.938 41.687 40.800 -0.086 0.000 1.337 72 D HN 0.454 nan 8.370 nan 0.000 0.435 73 Y N -0.126 120.239 120.300 0.108 0.000 2.307 73 Y HA 0.481 5.031 4.550 0.001 0.000 0.324 73 Y C 0.892 176.851 175.900 0.098 0.000 1.238 73 Y CA -0.553 57.656 58.100 0.181 0.000 1.280 73 Y CB 0.797 39.340 38.460 0.138 0.000 1.248 73 Y HN 0.254 nan 8.280 nan 0.000 0.508 74 c N 1.077 119.830 118.600 0.255 0.000 2.365 74 c HA 0.311 4.882 4.570 0.001 0.000 0.349 74 c C 0.037 174.176 174.090 0.081 0.000 1.191 74 c CA -0.912 55.494 56.329 0.128 0.000 2.114 74 c CB 1.038 43.603 42.510 0.092 0.000 2.367 74 c HN 0.676 nan 8.230 nan 0.000 0.530 75 D N 1.906 122.324 120.400 0.030 0.000 2.493 75 D HA 0.421 5.062 4.640 0.001 0.000 0.235 75 D C -0.757 175.514 176.300 -0.047 0.000 1.117 75 D CA -0.080 53.918 54.000 -0.004 0.000 0.930 75 D CB 0.267 41.069 40.800 0.003 0.000 1.010 75 D HN 0.252 nan 8.370 nan 0.000 0.514 76 I N 3.367 123.877 120.570 -0.100 0.000 2.336 76 I HA 0.204 4.375 4.170 0.001 0.000 0.292 76 I C 0.137 176.180 176.117 -0.123 0.000 0.991 76 I CA -0.918 60.274 61.300 -0.180 0.000 1.227 76 I CB 1.095 38.826 38.000 -0.448 0.000 1.366 76 I HN 0.111 nan 8.210 nan 0.000 0.466 77 L N 5.517 126.690 121.223 -0.083 0.000 2.456 77 L HA 0.151 4.492 4.340 0.001 0.000 0.272 77 L C 0.983 177.823 176.870 -0.050 0.000 1.189 77 L CA 0.370 55.181 54.840 -0.049 0.000 0.846 77 L CB -0.256 41.788 42.059 -0.025 0.000 1.111 77 L HN 0.471 nan 8.230 nan 0.000 0.475 78 E N 0.613 120.792 120.200 -0.034 0.000 2.373 78 E HA 0.205 4.556 4.350 0.001 0.000 0.263 78 E C -0.674 175.921 176.600 -0.007 0.000 1.073 78 E CA -0.071 56.314 56.400 -0.025 0.000 0.894 78 E CB 1.650 31.337 29.700 -0.020 0.000 1.008 78 E HN 0.659 nan 8.360 nan 0.000 0.420 79 c N 0.000 118.600 118.600 0.001 0.000 2.653 79 c HA 0.000 4.571 4.570 0.001 0.000 0.325 79 c CA 0.000 56.338 56.329 0.015 0.000 1.963 79 c CB 0.000 42.530 42.510 0.034 0.000 2.134 79 c HN 0.000 nan 8.230 nan 0.000 0.568