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 2z3q_1_B DATA FIRST_RESID -2 DATA SEQUENCE AISITcPPPM SVEHADIWVK SYSLYSRERY IcNSGFKRKA GTSSLTEcVL DATA SEQUENCE NKATNVAHWT TPSLKcIRDP ALVHQRPAPP S 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 -2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 -2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 -1 I N -0.221 120.331 120.570 -0.031 0.000 4.030 -1 I HA 0.447 4.618 4.170 0.001 0.000 0.248 -1 I C 1.309 177.402 176.117 -0.040 0.000 1.284 -1 I CA -0.263 61.018 61.300 -0.031 0.000 1.223 -1 I CB 1.254 39.235 38.000 -0.032 0.000 1.446 -1 I HN 0.314 nan 8.210 nan 0.000 0.519 0 S N 2.277 117.953 115.700 -0.040 0.000 3.681 0 S HA 0.418 4.889 4.470 0.001 0.000 0.203 0 S C -0.138 174.424 174.600 -0.063 0.000 1.408 0 S CA -0.462 57.709 58.200 -0.047 0.000 0.942 0 S CB -1.355 61.825 63.200 -0.033 0.000 1.437 0 S HN 0.291 nan 8.310 nan 0.000 0.482 1 I N 4.261 124.778 120.570 -0.087 0.000 2.587 1 I HA 0.155 4.326 4.170 0.001 0.000 0.284 1 I C 0.986 177.025 176.117 -0.129 0.000 1.134 1 I CA 0.574 61.807 61.300 -0.111 0.000 1.410 1 I CB 0.540 38.456 38.000 -0.140 0.000 1.392 1 I HN 0.668 nan 8.210 nan 0.000 0.545 2 T N 2.708 117.199 114.554 -0.104 0.000 2.906 2 T HA 0.478 4.828 4.350 0.001 0.000 0.295 2 T C -0.490 174.153 174.700 -0.095 0.000 1.075 2 T CA -0.815 61.232 62.100 -0.088 0.000 1.005 2 T CB 1.358 70.213 68.868 -0.021 0.000 1.136 2 T HN 0.449 nan 8.240 nan 0.000 0.498 3 c N 3.692 122.237 118.600 -0.093 0.000 2.466 3 c HA 0.677 5.248 4.570 0.001 0.000 0.379 3 c C -1.561 172.619 174.090 0.150 0.000 1.251 3 c CA -0.956 55.300 56.329 -0.122 0.000 2.263 3 c CB 0.445 42.581 42.510 -0.623 0.000 2.511 3 c HN 0.796 nan 8.230 nan 0.000 0.573 4 P HA 0.245 nan 4.420 nan 0.000 0.275 4 P C -2.718 174.817 177.300 0.392 0.000 1.266 4 P CA -1.096 62.110 63.100 0.177 0.000 0.793 4 P CB -0.574 31.203 31.700 0.127 0.000 1.074 5 P HA 0.064 nan 4.420 nan 0.000 0.263 5 P C -2.253 175.157 177.300 0.183 0.000 1.168 5 P CA -0.245 62.978 63.100 0.205 0.000 0.759 5 P CB -1.448 30.284 31.700 0.053 0.000 0.782 6 P HA 0.110 nan 4.420 nan 0.000 0.269 6 P C 0.371 177.691 177.300 0.034 0.000 1.215 6 P CA 0.148 63.139 63.100 -0.181 0.000 0.780 6 P CB 0.242 31.601 31.700 -0.567 0.000 0.898 7 M N 0.866 120.542 119.600 0.127 0.000 2.226 7 M HA 0.078 4.559 4.480 0.001 0.000 0.324 7 M C 0.907 177.279 176.300 0.120 0.000 1.112 7 M CA 0.173 55.536 55.300 0.105 0.000 1.176 7 M CB -0.000 32.657 32.600 0.095 0.000 1.430 7 M HN 0.307 nan 8.290 nan 0.000 0.462 8 S N 1.291 117.026 115.700 0.059 0.000 2.562 8 S HA 0.305 4.776 4.470 0.001 0.000 0.281 8 S C -0.621 173.949 174.600 -0.049 0.000 1.333 8 S CA -0.636 57.587 58.200 0.038 0.000 1.052 8 S CB 0.297 63.493 63.200 -0.007 0.000 0.884 8 S HN 0.442 nan 8.310 nan 0.000 0.506 9 V N 5.571 125.418 119.914 -0.111 0.000 2.417 9 V HA 0.318 4.439 4.120 0.001 0.000 0.291 9 V C 0.329 176.308 176.094 -0.192 0.000 1.024 9 V CA -0.809 61.331 62.300 -0.267 0.000 0.861 9 V CB 1.519 32.960 31.823 -0.637 0.000 0.985 9 V HN 0.939 nan 8.190 nan 0.000 0.436 10 E N 3.722 123.798 120.200 -0.206 0.000 2.694 10 E HA -0.057 4.293 4.350 0.001 0.000 0.250 10 E C 0.355 176.760 176.600 -0.324 0.000 0.963 10 E CA 0.779 56.995 56.400 -0.308 0.000 0.949 10 E CB -0.086 29.466 29.700 -0.246 0.000 0.911 10 E HN 0.856 nan 8.360 nan 0.000 0.500 11 H N -1.396 117.482 119.070 -0.319 0.000 2.992 11 H HA -0.212 4.345 4.556 0.001 0.000 0.266 11 H C -0.466 174.677 175.328 -0.309 0.000 1.200 11 H CA 0.574 56.295 56.048 -0.544 0.000 1.135 11 H CB -1.120 27.964 29.762 -1.130 0.000 1.282 11 H HN 0.499 nan 8.280 nan 0.000 0.351 12 A N -0.302 122.473 122.820 -0.075 0.000 2.515 12 A HA 0.674 4.995 4.320 0.001 0.000 0.296 12 A C -0.836 176.804 177.584 0.094 0.000 1.094 12 A CA -0.418 51.641 52.037 0.036 0.000 0.718 12 A CB 2.337 21.363 19.000 0.043 0.000 1.307 12 A HN 0.160 nan 8.150 nan 0.000 0.408 13 D N -0.486 120.001 120.400 0.146 0.000 2.592 13 D HA 0.736 5.377 4.640 0.001 0.000 0.263 13 D C -1.502 174.861 176.300 0.104 0.000 1.132 13 D CA -0.111 53.969 54.000 0.134 0.000 0.996 13 D CB 2.111 42.974 40.800 0.105 0.000 1.442 13 D HN 0.592 nan 8.370 nan 0.000 0.486 14 I N 0.066 120.639 120.570 0.005 0.000 2.743 14 I HA 0.347 4.518 4.170 0.001 0.000 0.292 14 I C -1.930 174.166 176.117 -0.035 0.000 1.343 14 I CA -0.654 60.536 61.300 -0.183 0.000 1.038 14 I CB 1.977 39.555 38.000 -0.703 0.000 1.311 14 I HN 0.355 nan 8.210 nan 0.000 0.426 15 W N 8.565 129.721 121.300 -0.240 0.000 2.393 15 W HA 0.512 5.173 4.660 0.000 0.000 0.315 15 W C -1.585 174.784 176.519 -0.250 0.000 1.009 15 W CA -0.592 56.641 57.345 -0.187 0.000 1.313 15 W CB 1.755 31.149 29.460 -0.111 0.000 1.269 15 W HN 0.175 nan 8.180 nan 0.000 0.420 16 V N 7.414 126.985 119.914 -0.570 0.000 2.455 16 V HA 0.003 4.124 4.120 0.001 0.000 0.273 16 V C 0.978 176.814 176.094 -0.431 0.000 1.045 16 V CA 0.573 62.504 62.300 -0.615 0.000 0.976 16 V CB 1.488 32.678 31.823 -1.055 0.000 0.993 16 V HN 0.531 nan 8.190 nan 0.000 0.475 17 K N 2.308 122.574 120.400 -0.222 0.000 2.243 17 K HA 0.124 4.444 4.320 0.001 0.000 0.201 17 K C 0.678 177.224 176.600 -0.090 0.000 1.051 17 K CA 0.536 56.779 56.287 -0.074 0.000 0.970 17 K CB 0.342 32.840 32.500 -0.004 0.000 0.755 17 K HN 0.567 nan 8.250 nan 0.000 0.465 18 S N -0.954 114.653 115.700 -0.156 0.000 2.572 18 S HA 0.301 4.772 4.470 0.001 0.000 0.274 18 S C -0.918 173.628 174.600 -0.090 0.000 1.150 18 S CA -0.766 57.395 58.200 -0.066 0.000 0.944 18 S CB 0.571 63.777 63.200 0.011 0.000 1.071 18 S HN 0.177 nan 8.310 nan 0.000 0.479 19 Y N 1.993 122.357 120.300 0.106 0.000 2.468 19 Y HA 0.347 4.898 4.550 0.001 0.000 0.268 19 Y C 1.332 177.202 175.900 -0.050 0.000 1.177 19 Y CA -0.215 57.965 58.100 0.133 0.000 1.265 19 Y CB 0.525 39.043 38.460 0.097 0.000 1.103 19 Y HN 0.442 nan 8.280 nan 0.000 0.522 20 S N 0.906 116.629 115.700 0.038 0.000 2.585 20 S HA 0.118 4.589 4.470 0.001 0.000 0.273 20 S C -0.187 174.289 174.600 -0.206 0.000 1.339 20 S CA -0.649 57.510 58.200 -0.068 0.000 1.028 20 S CB 0.525 63.703 63.200 -0.037 0.000 0.906 20 S HN 0.167 nan 8.310 nan 0.000 0.528 21 L N 3.642 124.673 121.223 -0.319 0.000 2.615 21 L HA -0.022 4.319 4.340 0.001 0.000 0.284 21 L C -0.092 176.445 176.870 -0.555 0.000 1.237 21 L CA 1.282 55.763 54.840 -0.598 0.000 0.905 21 L CB -1.026 40.549 42.059 -0.807 0.000 1.149 21 L HN 0.770 nan 8.230 nan 0.000 0.499 22 Y N 0.766 120.967 120.300 -0.165 0.000 4.936 22 Y HA -0.255 4.296 4.550 0.002 0.000 0.260 22 Y C 1.205 177.063 175.900 -0.071 0.000 0.928 22 Y CA 0.705 58.740 58.100 -0.109 0.000 1.869 22 Y CB -2.373 36.046 38.460 -0.068 0.000 1.344 22 Y HN 0.678 nan 8.280 nan 0.000 0.521 23 S N 1.594 117.298 115.700 0.007 0.000 2.552 23 S HA 0.377 4.847 4.470 0.001 0.000 0.289 23 S C 0.477 175.171 174.600 0.157 0.000 1.304 23 S CA -0.316 57.924 58.200 0.067 0.000 1.063 23 S CB 0.417 63.655 63.200 0.062 0.000 0.848 23 S HN 0.309 nan 8.310 nan 0.000 0.499 24 R N 3.000 123.591 120.500 0.151 0.000 2.338 24 R HA 0.513 4.854 4.340 0.001 0.000 0.317 24 R C -0.349 176.023 176.300 0.122 0.000 0.968 24 R CA -0.765 55.431 56.100 0.159 0.000 0.849 24 R CB 1.200 31.558 30.300 0.096 0.000 1.128 24 R HN 0.647 nan 8.270 nan 0.000 0.448 25 E N 2.037 122.297 120.200 0.101 0.000 2.431 25 E HA 0.514 4.865 4.350 0.001 0.000 0.268 25 E C -0.718 175.827 176.600 -0.092 0.000 0.953 25 E CA -0.986 55.365 56.400 -0.082 0.000 0.810 25 E CB 2.385 31.880 29.700 -0.340 0.000 1.369 25 E HN 0.346 nan 8.360 nan 0.000 0.440 26 R N 0.639 121.042 120.500 -0.161 0.000 2.522 26 R HA 0.296 4.637 4.340 0.001 0.000 0.283 26 R C -1.027 175.187 176.300 -0.143 0.000 1.074 26 R CA -0.569 55.490 56.100 -0.069 0.000 0.925 26 R CB 1.271 31.571 30.300 0.001 0.000 1.205 26 R HN 0.424 nan 8.270 nan 0.000 0.436 27 Y N 2.703 122.972 120.300 -0.052 0.000 2.457 27 Y HA 0.192 4.743 4.550 0.001 0.000 0.341 27 Y C 0.870 176.766 175.900 -0.008 0.000 1.240 27 Y CA 0.325 58.402 58.100 -0.038 0.000 1.437 27 Y CB 0.607 39.044 38.460 -0.039 0.000 1.328 27 Y HN 0.317 nan 8.280 nan 0.000 0.588 28 I N 1.898 122.567 120.570 0.165 0.000 2.498 28 I HA 0.255 4.425 4.170 0.001 0.000 0.290 28 I C -0.805 175.383 176.117 0.117 0.000 1.032 28 I CA -0.717 60.650 61.300 0.113 0.000 1.073 28 I CB 1.417 39.459 38.000 0.071 0.000 1.251 28 I HN 0.563 nan 8.210 nan 0.000 0.426 29 c N 4.512 123.177 118.600 0.108 0.000 2.662 29 c HA 0.090 4.661 4.570 0.001 0.000 0.420 29 c C 0.926 175.102 174.090 0.143 0.000 1.314 29 c CA -0.452 55.949 56.329 0.119 0.000 1.963 29 c CB -1.103 41.495 42.510 0.146 0.000 2.686 29 c HN 0.746 nan 8.230 nan 0.000 0.609 30 N N 0.876 119.674 118.700 0.164 0.000 2.371 30 N HA 0.114 4.855 4.740 0.001 0.000 0.243 30 N C 0.013 175.703 175.510 0.300 0.000 1.287 30 N CA -0.186 52.989 53.050 0.208 0.000 0.911 30 N CB 0.357 38.956 38.487 0.187 0.000 1.142 30 N HN 0.724 nan 8.380 nan 0.000 0.451 31 S N 0.008 115.831 115.700 0.204 0.000 2.546 31 S HA 0.214 4.685 4.470 0.001 0.000 0.290 31 S C 1.253 175.913 174.600 0.099 0.000 1.290 31 S CA 0.668 58.943 58.200 0.126 0.000 1.069 31 S CB -0.438 62.805 63.200 0.071 0.000 0.846 31 S HN 0.811 nan 8.310 nan 0.000 0.495 32 G N 3.224 112.005 108.800 -0.031 0.000 2.159 32 G HA2 -0.230 3.731 3.960 0.001 0.000 0.256 32 G HA3 -0.230 3.731 3.960 0.001 0.000 0.256 32 G C -0.103 174.468 174.900 -0.548 0.000 0.977 32 G CA 0.322 45.267 45.100 -0.257 0.000 0.652 32 G HN 0.617 nan 8.290 nan 0.000 0.531 33 F N -0.063 119.864 119.950 -0.037 0.000 2.577 33 F HA 0.802 5.330 4.527 0.001 0.000 0.318 33 F C 0.272 176.057 175.800 -0.025 0.000 1.065 33 F CA -0.992 56.974 58.000 -0.055 0.000 0.929 33 F CB 1.983 40.951 39.000 -0.054 0.000 1.237 33 F HN -0.242 nan 8.300 nan 0.000 0.468 34 K N 1.092 121.591 120.400 0.165 0.000 2.422 34 K HA 0.337 4.658 4.320 0.001 0.000 0.251 34 K C -0.781 175.873 176.600 0.090 0.000 0.933 34 K CA -0.996 55.347 56.287 0.093 0.000 0.798 34 K CB 2.549 35.072 32.500 0.040 0.000 1.238 34 K HN 0.673 nan 8.250 nan 0.000 0.428 35 R N 2.107 122.650 120.500 0.071 0.000 2.502 35 R HA -0.041 4.300 4.340 0.001 0.000 0.292 35 R C -0.057 176.268 176.300 0.043 0.000 0.998 35 R CA 0.314 56.447 56.100 0.054 0.000 1.056 35 R CB 0.454 30.784 30.300 0.049 0.000 0.939 35 R HN 0.458 nan 8.270 nan 0.000 0.411 36 K N 3.467 123.889 120.400 0.037 0.000 2.412 36 K HA 0.121 4.442 4.320 0.001 0.000 0.281 36 K C -0.563 176.052 176.600 0.025 0.000 1.027 36 K CA -0.056 56.249 56.287 0.029 0.000 0.989 36 K CB 0.768 33.282 32.500 0.024 0.000 0.935 36 K HN 0.714 nan 8.250 nan 0.000 0.475 37 A N 3.057 125.891 122.820 0.023 0.000 2.540 37 A HA 0.359 4.679 4.320 0.001 0.000 0.239 37 A C 1.208 178.803 177.584 0.019 0.000 1.061 37 A CA 0.744 52.794 52.037 0.021 0.000 0.758 37 A CB -0.446 18.566 19.000 0.020 0.000 0.991 37 A HN 1.128 nan 8.150 nan 0.000 0.502 38 G N 1.183 109.994 108.800 0.019 0.000 2.241 38 G HA2 -0.168 3.793 3.960 0.001 0.000 0.244 38 G HA3 -0.168 3.793 3.960 0.001 0.000 0.244 38 G C 0.600 175.511 174.900 0.019 0.000 0.998 38 G CA 1.079 46.190 45.100 0.018 0.000 0.621 38 G HN 2.189 nan 8.290 nan 0.000 0.519 39 T N -1.468 113.098 114.554 0.020 0.000 2.929 39 T HA 0.714 5.065 4.350 0.001 0.000 0.284 39 T C -0.053 174.662 174.700 0.026 0.000 1.014 39 T CA 0.473 62.584 62.100 0.019 0.000 1.051 39 T CB 2.162 71.037 68.868 0.012 0.000 1.028 39 T HN 1.153 nan 8.240 nan 0.000 0.485 40 S N 0.464 116.181 115.700 0.029 0.000 2.472 40 S HA 0.448 4.919 4.470 0.001 0.000 0.303 40 S C 1.061 175.694 174.600 0.055 0.000 1.099 40 S CA -0.312 57.914 58.200 0.043 0.000 1.077 40 S CB 1.202 64.429 63.200 0.046 0.000 1.031 40 S HN 0.989 nan 8.310 nan 0.000 0.487 41 S N 4.218 119.964 115.700 0.076 0.000 2.575 41 S HA 0.171 4.642 4.470 0.001 0.000 0.215 41 S C 0.405 175.116 174.600 0.185 0.000 0.966 41 S CA -0.330 57.947 58.200 0.129 0.000 0.911 41 S CB -0.482 62.794 63.200 0.127 0.000 0.780 41 S HN 0.641 nan 8.310 nan 0.000 0.514 42 L N 2.648 123.950 121.223 0.131 0.000 2.410 42 L HA 0.542 4.883 4.340 0.001 0.000 0.273 42 L C -0.044 176.934 176.870 0.178 0.000 1.152 42 L CA 0.806 55.723 54.840 0.129 0.000 0.855 42 L CB 1.153 43.269 42.059 0.095 0.000 1.129 42 L HN 0.202 nan 8.230 nan 0.000 0.463 43 T N 4.171 118.841 114.554 0.193 0.000 2.900 43 T HA 0.585 4.936 4.350 0.001 0.000 0.295 43 T C -1.040 173.876 174.700 0.361 0.000 1.044 43 T CA -0.542 61.728 62.100 0.284 0.000 0.995 43 T CB 0.887 69.956 68.868 0.334 0.000 1.072 43 T HN 0.777 nan 8.240 nan 0.000 0.473 44 E N 1.460 121.887 120.200 0.378 0.000 2.293 44 E HA 0.407 4.758 4.350 0.001 0.000 0.270 44 E C -1.110 175.502 176.600 0.021 0.000 0.879 44 E CA -0.793 55.756 56.400 0.249 0.000 0.756 44 E CB 1.981 31.751 29.700 0.116 0.000 1.208 44 E HN 0.670 nan 8.360 nan 0.000 0.428 45 c N 4.099 122.458 118.600 -0.403 0.000 2.464 45 c HA 0.526 5.097 4.570 0.001 0.000 0.370 45 c C 0.082 173.895 174.090 -0.462 0.000 1.267 45 c CA -0.192 55.614 56.329 -0.872 0.000 1.781 45 c CB -1.575 40.179 42.510 -1.260 0.000 2.431 45 c HN 0.499 nan 8.230 nan 0.000 0.556 46 V N 5.513 125.134 119.914 -0.488 0.000 3.102 46 V HA 0.624 4.745 4.120 0.001 0.000 0.312 46 V C -0.877 175.008 176.094 -0.350 0.000 1.135 46 V CA -1.009 61.102 62.300 -0.314 0.000 1.022 46 V CB 1.889 33.582 31.823 -0.216 0.000 1.056 46 V HN 0.773 nan 8.190 nan 0.000 0.436 47 L N 2.814 123.948 121.223 -0.149 0.000 2.262 47 L HA 0.467 4.808 4.340 0.001 0.000 0.288 47 L C 0.222 177.102 176.870 0.017 0.000 1.035 47 L CA -0.429 54.361 54.840 -0.085 0.000 0.820 47 L CB 1.201 43.235 42.059 -0.041 0.000 1.204 47 L HN 0.972 nan 8.230 nan 0.000 0.424 48 N N 3.771 122.522 118.700 0.084 0.000 2.380 48 N HA -0.120 4.621 4.740 0.001 0.000 0.292 48 N C 0.744 176.282 175.510 0.046 0.000 1.302 48 N CA 0.344 53.456 53.050 0.103 0.000 1.007 48 N CB 0.563 39.111 38.487 0.101 0.000 1.408 48 N HN 0.373 nan 8.380 nan 0.000 0.487 49 K N 3.015 123.440 120.400 0.043 0.000 2.504 49 K HA 0.143 4.464 4.320 0.001 0.000 0.195 49 K C 1.372 177.984 176.600 0.021 0.000 1.036 49 K CA 0.729 57.033 56.287 0.029 0.000 0.984 49 K CB -0.229 32.292 32.500 0.035 0.000 0.788 49 K HN 0.558 nan 8.250 nan 0.000 0.488 50 A N -0.527 122.305 122.820 0.021 0.000 1.898 50 A HA -0.081 4.240 4.320 0.001 0.000 0.214 50 A C 1.980 179.569 177.584 0.008 0.000 1.183 50 A CA 1.941 53.986 52.037 0.013 0.000 0.622 50 A CB -0.540 18.467 19.000 0.012 0.000 0.824 50 A HN 0.438 nan 8.150 nan 0.000 0.444 51 T N -5.644 108.916 114.554 0.009 0.000 3.044 51 T HA 0.160 4.510 4.350 0.001 0.000 0.260 51 T C 0.687 175.386 174.700 -0.001 0.000 1.019 51 T CA 0.550 62.652 62.100 0.003 0.000 0.921 51 T CB -0.059 68.810 68.868 0.002 0.000 1.053 51 T HN 0.367 nan 8.240 nan 0.000 0.533 52 N N 0.269 118.968 118.700 -0.001 0.000 2.863 52 N HA -0.133 4.608 4.740 0.001 0.000 0.245 52 N C -0.237 175.260 175.510 -0.022 0.000 1.001 52 N CA 0.770 53.812 53.050 -0.014 0.000 0.901 52 N CB -1.574 36.903 38.487 -0.017 0.000 1.124 52 N HN 0.464 nan 8.380 nan 0.000 0.582 53 V N 0.385 120.295 119.914 -0.007 0.000 2.743 53 V HA 0.757 4.878 4.120 0.001 0.000 0.301 53 V C 0.777 176.871 176.094 0.001 0.000 1.057 53 V CA -0.175 62.120 62.300 -0.008 0.000 1.006 53 V CB 1.805 33.633 31.823 0.008 0.000 1.024 53 V HN 0.291 nan 8.190 nan 0.000 0.473 54 A N 2.896 125.693 122.820 -0.038 0.000 2.350 54 A HA 0.867 5.188 4.320 0.001 0.000 0.324 54 A C -0.611 176.926 177.584 -0.078 0.000 1.118 54 A CA -0.564 51.404 52.037 -0.115 0.000 0.783 54 A CB 1.030 19.884 19.000 -0.243 0.000 1.236 54 A HN 1.099 nan 8.150 nan 0.000 0.457 55 H N -0.817 118.141 119.070 -0.187 0.000 2.928 55 H HA 0.486 5.043 4.556 0.001 0.000 0.371 55 H C -1.738 173.457 175.328 -0.223 0.000 1.186 55 H CA -1.187 54.775 56.048 -0.145 0.000 1.134 55 H CB 0.574 30.328 29.762 -0.014 0.000 1.824 55 H HN 0.661 nan 8.280 nan 0.000 0.554 56 W N 2.286 123.641 121.300 0.090 0.000 2.253 56 W HA 0.248 4.909 4.660 0.001 0.000 0.322 56 W C 0.752 177.357 176.519 0.144 0.000 1.342 56 W CA -0.135 57.248 57.345 0.063 0.000 1.218 56 W CB 0.759 30.276 29.460 0.095 0.000 1.205 56 W HN 0.619 nan 8.180 nan 0.000 0.551 57 T N 0.026 114.753 114.554 0.289 0.000 2.940 57 T HA 0.114 4.465 4.350 0.001 0.000 0.309 57 T C 0.333 175.195 174.700 0.270 0.000 1.056 57 T CA -0.710 61.543 62.100 0.254 0.000 1.137 57 T CB 0.557 69.524 68.868 0.165 0.000 0.976 57 T HN 0.340 nan 8.240 nan 0.000 0.547 58 T N 6.179 120.853 114.554 0.200 0.000 2.779 58 T HA 0.336 4.687 4.350 0.001 0.000 0.296 58 T C -1.615 173.140 174.700 0.093 0.000 0.938 58 T CA -0.761 61.417 62.100 0.130 0.000 1.119 58 T CB 0.309 69.226 68.868 0.082 0.000 0.891 58 T HN 0.640 nan 8.240 nan 0.000 0.526 59 P HA 0.171 nan 4.420 nan 0.000 0.272 59 P C 0.572 177.868 177.300 -0.007 0.000 1.230 59 P CA -0.489 62.636 63.100 0.041 0.000 0.788 59 P CB 0.823 32.529 31.700 0.011 0.000 0.949 60 S N 0.480 116.185 115.700 0.009 0.000 2.558 60 S HA 0.002 4.473 4.470 0.001 0.000 0.217 60 S C 0.984 175.572 174.600 -0.021 0.000 0.975 60 S CA -0.398 57.801 58.200 -0.002 0.000 0.912 60 S CB -0.716 62.492 63.200 0.013 0.000 0.776 60 S HN 0.383 nan 8.310 nan 0.000 0.526 61 L N 2.718 123.920 121.223 -0.035 0.000 2.720 61 L HA 0.173 4.514 4.340 0.001 0.000 0.289 61 L C -0.071 176.764 176.870 -0.058 0.000 1.232 61 L CA 0.849 55.661 54.840 -0.046 0.000 0.915 61 L CB -0.061 41.947 42.059 -0.084 0.000 1.184 61 L HN 0.220 nan 8.230 nan 0.000 0.491 62 K N 4.461 124.847 120.400 -0.023 0.000 2.376 62 K HA 0.471 4.792 4.320 0.001 0.000 0.257 62 K C -1.383 175.225 176.600 0.012 0.000 0.939 62 K CA -0.322 55.958 56.287 -0.011 0.000 0.809 62 K CB 1.154 33.656 32.500 0.003 0.000 1.121 62 K HN 0.687 nan 8.250 nan 0.000 0.425 63 c N 6.359 124.968 118.600 0.016 0.000 2.285 63 c HA 0.602 5.172 4.570 0.001 0.000 0.335 63 c C 0.121 174.267 174.090 0.094 0.000 1.267 63 c CA -0.894 55.467 56.329 0.053 0.000 1.762 63 c CB -1.291 41.225 42.510 0.009 0.000 2.365 63 c HN 0.836 nan 8.230 nan 0.000 0.527 64 I N 0.604 121.266 120.570 0.153 0.000 2.797 64 I HA 0.632 4.802 4.170 0.001 0.000 0.307 64 I C 0.152 176.376 176.117 0.177 0.000 1.033 64 I CA -0.890 60.495 61.300 0.142 0.000 1.071 64 I CB 0.750 38.781 38.000 0.052 0.000 1.255 64 I HN 0.345 nan 8.210 nan 0.000 0.445 65 R N 2.521 123.031 120.500 0.017 0.000 2.537 65 R HA -0.032 4.309 4.340 0.001 0.000 0.281 65 R C -0.506 175.665 176.300 -0.215 0.000 0.988 65 R CA 0.252 56.172 56.100 -0.301 0.000 1.077 65 R CB -0.020 30.113 30.300 -0.279 0.000 0.932 65 R HN 0.718 nan 8.270 nan 0.000 0.409 66 D N 5.066 125.306 120.400 -0.267 0.000 2.502 66 D HA -0.029 4.612 4.640 0.001 0.000 0.249 66 D C -1.519 174.688 176.300 -0.155 0.000 1.188 66 D CA -1.390 52.514 54.000 -0.159 0.000 0.890 66 D CB 0.985 41.692 40.800 -0.154 0.000 1.140 66 D HN 0.236 nan 8.370 nan 0.000 0.505 67 P HA -0.080 nan 4.420 nan 0.000 0.220 67 P C 0.980 178.235 177.300 -0.074 0.000 1.148 67 P CA 1.107 64.118 63.100 -0.148 0.000 0.803 67 P CB 0.101 31.791 31.700 -0.017 0.000 0.782 68 A N -0.258 122.553 122.820 -0.015 0.000 1.948 68 A HA -0.175 4.146 4.320 0.001 0.000 0.220 68 A C 2.107 179.679 177.584 -0.019 0.000 1.177 68 A CA 1.636 53.682 52.037 0.015 0.000 0.636 68 A CB -1.543 17.455 19.000 -0.004 0.000 0.815 68 A HN 0.189 nan 8.150 nan 0.000 0.449 69 L N -1.304 119.866 121.223 -0.089 0.000 2.354 69 L HA 0.008 4.349 4.340 0.001 0.000 0.212 69 L C 2.293 179.081 176.870 -0.136 0.000 1.091 69 L CA 0.154 54.932 54.840 -0.105 0.000 0.828 69 L CB -0.323 41.653 42.059 -0.139 0.000 0.973 69 L HN 0.165 nan 8.230 nan 0.000 0.461 70 V N -0.041 119.739 119.914 -0.224 0.000 2.392 70 V HA -0.292 3.829 4.120 0.001 0.000 0.249 70 V C 2.541 178.496 176.094 -0.233 0.000 1.059 70 V CA 1.758 63.887 62.300 -0.286 0.000 1.051 70 V CB -0.655 30.908 31.823 -0.434 0.000 0.658 70 V HN 0.473 nan 8.190 nan 0.000 0.455 71 H N -0.107 118.939 119.070 -0.041 0.000 2.344 71 H HA 0.040 4.597 4.556 0.002 0.000 0.307 71 H C 2.252 177.563 175.328 -0.029 0.000 1.057 71 H CA 1.477 57.507 56.048 -0.030 0.000 1.373 71 H CB -0.165 29.581 29.762 -0.026 0.000 1.421 71 H HN 0.511 nan 8.280 nan 0.000 0.532 72 Q N 0.306 120.158 119.800 0.087 0.000 2.402 72 Q HA 0.100 4.441 4.340 0.001 0.000 0.206 72 Q C 0.327 176.330 176.000 0.005 0.000 0.919 72 Q CA 0.315 56.142 55.803 0.039 0.000 0.923 72 Q CB 0.889 29.645 28.738 0.030 0.000 1.048 72 Q HN 0.012 nan 8.270 nan 0.000 0.515 73 R N 1.165 121.655 120.500 -0.017 0.000 2.886 73 R HA 0.309 4.650 4.340 0.001 0.000 0.306 73 R C -2.666 173.611 176.300 -0.038 0.000 1.300 73 R CA -1.941 54.141 56.100 -0.030 0.000 1.441 73 R CB 0.031 30.305 30.300 -0.044 0.000 1.328 73 R HN 0.075 nan 8.270 nan 0.000 0.629 74 P HA -0.035 nan 4.420 nan 0.000 0.263 74 P C -0.746 176.537 177.300 -0.028 0.000 1.162 74 P CA 0.626 63.712 63.100 -0.024 0.000 0.758 74 P CB 0.643 32.340 31.700 -0.006 0.000 0.773 75 A N 3.566 126.367 122.820 -0.032 0.000 2.589 75 A HA 0.650 4.971 4.320 0.001 0.000 0.296 75 A C -2.651 174.921 177.584 -0.019 0.000 1.062 75 A CA -1.085 50.935 52.037 -0.027 0.000 0.686 75 A CB -0.113 18.864 19.000 -0.038 0.000 1.282 75 A HN 0.374 nan 8.150 nan 0.000 0.404 76 P HA 0.535 nan 4.420 nan 0.000 0.271 76 P C -2.207 175.093 177.300 0.001 0.000 1.244 76 P CA -0.436 62.662 63.100 -0.003 0.000 0.793 76 P CB -0.199 31.502 31.700 0.002 0.000 0.984 77 P HA 0.498 nan 4.420 nan 0.000 0.304 77 P C -1.250 176.064 177.300 0.024 0.000 1.310 77 P CA -0.640 62.470 63.100 0.017 0.000 0.796 77 P CB 1.478 33.187 31.700 0.015 0.000 1.297 78 S N 0.000 115.720 115.700 0.034 0.000 0.000 78 S HA 0.000 4.471 4.470 0.001 0.000 0.000 78 S CA 0.000 58.220 58.200 0.033 0.000 0.000 78 S CB 0.000 63.214 63.200 0.023 0.000 0.000 78 S HN 0.000 nan 8.310 nan 0.000 0.000