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 2ow8_1_k DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.288 56.287 0.003 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 1.498 122.070 120.570 0.003 0.000 3.099 4 I HA 0.488 4.658 4.170 0.000 0.000 0.308 4 I C -1.361 174.759 176.117 0.004 0.000 1.405 4 I CA -0.451 60.852 61.300 0.004 0.000 0.953 4 I CB 2.094 40.096 38.000 0.004 0.000 1.324 4 I HN 0.703 nan 8.210 nan 0.000 0.495 5 R N 3.471 123.974 120.500 0.005 0.000 2.919 5 R HA 0.959 5.299 4.340 0.000 0.000 0.260 5 R C -1.652 174.652 176.300 0.007 0.000 1.067 5 R CA -0.640 55.464 56.100 0.006 0.000 1.003 5 R CB 1.644 31.947 30.300 0.005 0.000 1.192 5 R HN 0.633 nan 8.270 nan 0.000 0.488 6 I N 0.796 121.371 120.570 0.008 0.000 2.558 6 I HA 0.088 4.258 4.170 0.000 0.000 0.301 6 I C -1.099 175.026 176.117 0.013 0.000 1.879 6 I CA -0.623 60.684 61.300 0.010 0.000 0.959 6 I CB 2.096 40.102 38.000 0.010 0.000 1.541 6 I HN 0.647 nan 8.210 nan 0.000 0.576 7 K N 4.205 124.614 120.400 0.015 0.000 2.092 7 K HA 0.936 5.256 4.320 0.000 0.000 0.256 7 K C -1.419 175.197 176.600 0.026 0.000 1.041 7 K CA -0.915 55.383 56.287 0.019 0.000 1.070 7 K CB 1.960 34.471 32.500 0.017 0.000 1.707 7 K HN 0.534 nan 8.250 nan 0.000 0.750 8 L N -1.612 119.630 121.223 0.033 0.000 3.679 8 L HA 0.395 4.735 4.340 0.000 0.000 0.250 8 L C -1.528 175.378 176.870 0.060 0.000 0.994 8 L CA -0.799 54.068 54.840 0.046 0.000 1.310 8 L CB 0.929 43.016 42.059 0.047 0.000 1.929 8 L HN 0.342 nan 8.230 nan 0.000 0.672 9 R N 2.593 123.128 120.500 0.059 0.000 2.220 9 R HA 0.667 5.007 4.340 0.000 0.000 0.340 9 R C 0.655 177.023 176.300 0.113 0.000 1.076 9 R CA 0.270 56.406 56.100 0.059 0.000 0.920 9 R CB 1.576 31.891 30.300 0.024 0.000 1.062 9 R HN 0.856 nan 8.270 nan 0.000 0.469 10 G N 2.117 111.009 108.800 0.153 0.000 3.310 10 G HA2 0.468 4.428 3.960 0.000 0.000 0.176 10 G HA3 0.468 4.428 3.960 0.000 0.000 0.176 10 G C -0.782 174.358 174.900 0.399 0.000 1.307 10 G CA -0.111 45.171 45.100 0.303 0.000 0.935 10 G HN 0.312 nan 8.290 nan 0.000 0.628 11 F N -0.340 119.670 119.950 0.100 0.000 3.012 11 F HA 0.398 4.925 4.527 0.000 0.000 0.346 11 F C -0.207 175.724 175.800 0.219 0.000 1.239 11 F CA -0.431 57.627 58.000 0.097 0.000 1.028 11 F CB 0.547 39.586 39.000 0.064 0.000 1.497 11 F HN 0.579 nan 8.300 nan 0.000 0.521 12 D N -0.855 119.765 120.400 0.366 0.000 2.363 12 D HA 0.091 4.731 4.640 0.000 0.000 0.240 12 D C 1.275 177.744 176.300 0.282 0.000 1.236 12 D CA 0.300 54.455 54.000 0.258 0.000 0.927 12 D CB -0.111 40.749 40.800 0.101 0.000 1.150 12 D HN 0.714 nan 8.370 nan 0.000 0.458 13 H N 0.055 119.201 119.070 0.126 0.000 2.385 13 H HA -0.221 4.335 4.556 0.000 0.000 0.291 13 H C 0.408 175.763 175.328 0.045 0.000 1.073 13 H CA 0.859 56.930 56.048 0.038 0.000 1.142 13 H CB -0.459 29.317 29.762 0.024 0.000 1.377 13 H HN 0.286 nan 8.280 nan 0.000 0.567 14 K N 1.874 122.417 120.400 0.238 0.000 2.972 14 K HA 0.014 4.334 4.320 0.000 0.000 0.257 14 K C -0.122 176.544 176.600 0.110 0.000 1.118 14 K CA 0.506 56.827 56.287 0.057 0.000 1.142 14 K CB 0.159 32.621 32.500 -0.064 0.000 1.252 14 K HN 0.467 nan 8.250 nan 0.000 0.266 15 T N -1.427 113.200 114.554 0.122 0.000 3.631 15 T HA 0.011 4.361 4.350 0.000 0.000 0.264 15 T C 1.361 176.099 174.700 0.064 0.000 0.974 15 T CA -0.239 61.917 62.100 0.093 0.000 1.143 15 T CB 0.020 68.987 68.868 0.165 0.000 1.149 15 T HN 0.343 nan 8.240 nan 0.000 0.410 16 L N 0.307 121.587 121.223 0.093 0.000 2.362 16 L HA 0.433 4.773 4.340 0.000 0.000 0.204 16 L C 1.632 178.526 176.870 0.040 0.000 1.060 16 L CA 0.606 55.486 54.840 0.066 0.000 0.827 16 L CB -0.992 41.125 42.059 0.096 0.000 1.027 16 L HN -0.048 nan 8.230 nan 0.000 0.474 17 D N 2.225 122.648 120.400 0.038 0.000 2.360 17 D HA -0.303 4.337 4.640 0.000 0.000 0.192 17 D C 2.059 178.365 176.300 0.011 0.000 1.025 17 D CA 2.059 56.069 54.000 0.017 0.000 0.903 17 D CB -0.292 40.523 40.800 0.026 0.000 0.900 17 D HN 0.590 nan 8.370 nan 0.000 0.452 18 A N 0.222 123.050 122.820 0.013 0.000 2.037 18 A HA -0.177 4.143 4.320 0.000 0.000 0.200 18 A C 2.223 179.809 177.584 0.004 0.000 1.230 18 A CA 2.092 54.133 52.037 0.005 0.000 0.695 18 A CB -1.333 17.669 19.000 0.004 0.000 0.883 18 A HN 0.215 nan 8.150 nan 0.000 0.502 19 S N -0.593 115.109 115.700 0.004 0.000 2.493 19 S HA -0.018 4.452 4.470 0.000 0.000 0.243 19 S C 1.752 176.355 174.600 0.006 0.000 0.991 19 S CA 1.372 59.574 58.200 0.003 0.000 0.957 19 S CB -0.594 62.607 63.200 0.002 0.000 0.756 19 S HN 0.907 nan 8.310 nan 0.000 0.521 20 A N 0.006 122.831 122.820 0.008 0.000 2.119 20 A HA 0.027 4.347 4.320 0.000 0.000 0.217 20 A C 1.986 179.573 177.584 0.004 0.000 1.153 20 A CA 1.416 53.458 52.037 0.008 0.000 0.692 20 A CB -0.445 18.561 19.000 0.010 0.000 0.799 20 A HN 0.597 nan 8.150 nan 0.000 0.458 21 Q N 0.436 120.237 119.800 0.002 0.000 2.134 21 Q HA 0.032 4.372 4.340 0.000 0.000 0.195 21 Q C 1.837 177.837 176.000 0.000 0.000 0.958 21 Q CA 1.701 57.504 55.803 0.000 0.000 0.840 21 Q CB -0.317 28.421 28.738 -0.001 0.000 0.918 21 Q HN 0.517 nan 8.270 nan 0.000 0.467 22 K N 0.094 120.495 120.400 0.000 0.000 2.585 22 K HA -0.045 4.275 4.320 0.000 0.000 0.194 22 K C 0.676 177.276 176.600 0.001 0.000 1.037 22 K CA 0.319 56.605 56.287 -0.000 0.000 0.964 22 K CB 0.019 32.519 32.500 -0.001 0.000 0.787 22 K HN 0.282 nan 8.250 nan 0.000 0.488 23 I N 0.757 121.328 120.570 0.002 0.000 3.111 23 I HA -0.133 4.037 4.170 0.000 0.000 0.272 23 I C 1.754 177.873 176.117 0.002 0.000 1.268 23 I CA 0.572 61.874 61.300 0.002 0.000 1.467 23 I CB -0.464 37.539 38.000 0.004 0.000 1.087 23 I HN -0.042 nan 8.210 nan 0.000 0.467 24 V N 0.810 120.725 119.914 0.001 0.000 2.759 24 V HA -0.185 3.935 4.120 0.000 0.000 0.256 24 V C 2.231 178.325 176.094 0.001 0.000 1.080 24 V CA 1.408 63.708 62.300 0.001 0.000 1.101 24 V CB -0.495 31.328 31.823 0.000 0.000 0.698 24 V HN 0.405 nan 8.190 nan 0.000 0.477 25 E N 0.591 120.792 120.200 0.000 0.000 2.079 25 E HA 0.134 4.484 4.350 0.000 0.000 0.191 25 E C 2.068 178.668 176.600 0.000 0.000 0.961 25 E CA 0.799 57.199 56.400 0.000 0.000 0.823 25 E CB -0.367 29.333 29.700 -0.001 0.000 0.789 25 E HN 0.462 nan 8.360 nan 0.000 0.459 26 A N 0.546 123.367 122.820 0.001 0.000 2.310 26 A HA 0.031 4.351 4.320 0.000 0.000 0.206 26 A C 1.510 179.095 177.584 0.001 0.000 1.253 26 A CA 1.395 53.433 52.037 0.001 0.000 0.768 26 A CB -0.599 18.402 19.000 0.001 0.000 0.755 26 A HN 0.290 nan 8.150 nan 0.000 0.505 27 A N -1.264 121.557 122.820 0.001 0.000 1.865 27 A HA 0.236 4.556 4.320 0.000 0.000 0.204 27 A C 1.918 179.503 177.584 0.001 0.000 1.791 27 A CA 0.183 52.221 52.037 0.001 0.000 1.067 27 A CB -0.067 18.934 19.000 0.002 0.000 1.069 27 A HN 0.258 nan 8.150 nan 0.000 0.556 28 R N 1.206 121.706 120.500 0.001 0.000 2.105 28 R HA -0.088 4.252 4.340 0.000 0.000 0.239 28 R C 0.866 177.166 176.300 0.000 0.000 1.135 28 R CA 1.529 57.629 56.100 0.000 0.000 0.967 28 R CB -0.714 29.586 30.300 0.000 0.000 0.861 28 R HN 0.756 nan 8.270 nan 0.000 0.442 29 R N -0.641 119.859 120.500 0.000 0.000 2.637 29 R HA 0.500 4.840 4.340 0.000 0.000 0.291 29 R C 0.083 176.383 176.300 0.000 0.000 0.963 29 R CA 0.208 56.308 56.100 -0.000 0.000 0.901 29 R CB 2.211 32.511 30.300 -0.000 0.000 1.160 29 R HN 0.004 nan 8.270 nan 0.000 0.457 30 S N 0.870 116.571 115.700 0.000 0.000 3.945 30 S HA -0.142 4.328 4.470 0.000 0.000 0.254 30 S C 0.530 175.130 174.600 0.001 0.000 1.770 30 S CA 0.697 58.897 58.200 0.000 0.000 4.020 30 S CB -1.856 61.344 63.200 0.001 0.000 0.294 30 S HN 1.005 nan 8.310 nan 0.000 0.458 31 G N 2.021 110.822 108.800 0.001 0.000 2.710 31 G HA2 0.761 4.721 3.960 0.000 0.000 0.198 31 G HA3 0.761 4.721 3.960 0.000 0.000 0.198 31 G C 0.199 175.100 174.900 0.001 0.000 1.797 31 G CA 0.802 45.902 45.100 0.001 0.000 0.759 31 G HN 1.549 nan 8.290 nan 0.000 0.808 32 A N -0.631 122.189 122.820 0.001 0.000 2.282 32 A HA 0.749 5.069 4.320 0.000 0.000 0.324 32 A C -0.268 177.317 177.584 0.001 0.000 1.119 32 A CA -0.378 51.659 52.037 0.001 0.000 0.880 32 A CB 0.963 19.964 19.000 0.002 0.000 1.294 32 A HN 0.462 nan 8.150 nan 0.000 0.493 33 Q N -0.805 118.996 119.800 0.001 0.000 2.316 33 Q HA 0.561 4.901 4.340 0.000 0.000 0.215 33 Q C 0.042 176.043 176.000 0.002 0.000 1.020 33 Q CA -0.410 55.394 55.803 0.001 0.000 0.970 33 Q CB 0.632 29.371 28.738 0.001 0.000 1.187 33 Q HN 0.673 nan 8.270 nan 0.000 0.546 34 V N -0.814 119.101 119.914 0.002 0.000 3.096 34 V HA 0.414 4.534 4.120 0.000 0.000 0.319 34 V C 0.637 176.732 176.094 0.002 0.000 1.103 34 V CA 0.033 62.335 62.300 0.002 0.000 1.016 34 V CB 1.955 33.779 31.823 0.003 0.000 1.090 34 V HN 0.894 nan 8.190 nan 0.000 0.449 35 S N 2.259 117.961 115.700 0.002 0.000 2.309 35 S HA 0.393 4.863 4.470 0.000 0.000 0.206 35 S C 0.575 175.176 174.600 0.002 0.000 1.028 35 S CA 0.915 59.116 58.200 0.002 0.000 0.972 35 S CB -0.304 62.898 63.200 0.003 0.000 0.961 35 S HN 1.790 nan 8.310 nan 0.000 0.449 36 G N 0.896 109.697 108.800 0.002 0.000 2.655 36 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 36 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 36 G C -3.302 171.600 174.900 0.002 0.000 1.485 36 G CA -0.938 44.163 45.100 0.002 0.000 0.869 36 G HN 0.324 nan 8.290 nan 0.000 0.540 37 P HA 0.320 nan 4.420 nan 0.000 0.270 37 P C -0.396 176.904 177.300 0.001 0.000 1.221 37 P CA -0.023 63.078 63.100 0.001 0.000 0.788 37 P CB 1.103 32.802 31.700 -0.002 0.000 0.904 38 I N 1.464 122.035 120.570 0.001 0.000 2.714 38 I HA 0.165 4.335 4.170 0.000 0.000 0.274 38 I C -1.912 174.206 176.117 0.002 0.000 1.261 38 I CA -1.954 59.348 61.300 0.003 0.000 1.008 38 I CB 1.968 39.972 38.000 0.007 0.000 1.289 38 I HN 0.219 nan 8.210 nan 0.000 0.529 39 P HA 0.442 nan 4.420 nan 0.000 0.341 39 P C -0.425 176.879 177.300 0.006 0.000 1.407 39 P CA -0.096 62.993 63.100 -0.019 0.000 0.837 39 P CB 1.349 33.029 31.700 -0.034 0.000 2.024 40 L N -5.494 115.737 121.223 0.015 0.000 3.139 40 L HA 0.347 4.687 4.340 0.000 0.000 0.254 40 L C -3.052 173.867 176.870 0.081 0.000 0.963 40 L CA -1.353 53.515 54.840 0.046 0.000 1.061 40 L CB 0.339 42.432 42.059 0.058 0.000 1.536 40 L HN 0.137 nan 8.230 nan 0.000 0.399 41 P HA 0.138 nan 4.420 nan 0.000 0.270 41 P C -0.371 176.979 177.300 0.083 0.000 1.242 41 P CA 0.291 63.428 63.100 0.063 0.000 0.768 41 P CB 0.617 32.333 31.700 0.026 0.000 0.820 42 T N 4.674 119.300 114.554 0.119 0.000 2.500 42 T HA -0.102 4.248 4.350 0.000 0.000 0.241 42 T C 0.876 175.488 174.700 -0.147 0.000 1.075 42 T CA 0.433 62.524 62.100 -0.014 0.000 1.323 42 T CB -0.609 68.251 68.868 -0.012 0.000 1.061 42 T HN 0.269 nan 8.240 nan 0.000 0.498 43 R N 2.861 123.231 120.500 -0.217 0.000 3.268 43 R HA 0.286 4.626 4.340 0.000 0.000 0.217 43 R C 0.485 176.649 176.300 -0.226 0.000 1.568 43 R CA -0.320 55.678 56.100 -0.170 0.000 1.322 43 R CB -0.274 29.957 30.300 -0.114 0.000 1.280 43 R HN 0.558 nan 8.270 nan 0.000 0.667 44 V N -1.551 118.245 119.914 -0.196 0.000 2.994 44 V HA 0.581 4.701 4.120 0.000 0.000 0.318 44 V C 0.114 176.117 176.094 -0.152 0.000 1.085 44 V CA -1.291 60.897 62.300 -0.187 0.000 0.998 44 V CB 2.284 34.010 31.823 -0.162 0.000 1.063 44 V HN 0.395 nan 8.190 nan 0.000 0.447 45 R N 0.914 121.315 120.500 -0.164 0.000 2.474 45 R HA 0.559 4.899 4.340 0.000 0.000 0.295 45 R C -0.583 175.616 176.300 -0.169 0.000 0.980 45 R CA -0.946 55.028 56.100 -0.211 0.000 0.934 45 R CB 1.595 31.701 30.300 -0.323 0.000 1.101 45 R HN 0.822 nan 8.270 nan 0.000 0.469 46 R N 3.437 123.829 120.500 -0.180 0.000 2.210 46 R HA 0.247 4.587 4.340 0.000 0.000 0.338 46 R C -1.459 174.847 176.300 0.011 0.000 1.062 46 R CA 0.462 56.529 56.100 -0.055 0.000 0.902 46 R CB -0.214 30.067 30.300 -0.031 0.000 1.050 46 R HN 0.537 nan 8.270 nan 0.000 0.461 47 F N 2.235 122.224 119.950 0.065 0.000 2.581 47 F HA 0.328 4.855 4.527 0.000 0.000 0.311 47 F C -0.090 175.780 175.800 0.116 0.000 1.113 47 F CA -1.044 57.001 58.000 0.075 0.000 0.935 47 F CB 3.152 42.206 39.000 0.090 0.000 1.232 47 F HN 0.451 nan 8.300 nan 0.000 0.445 48 T N 2.552 117.223 114.554 0.194 0.000 3.697 48 T HA 0.200 4.550 4.350 0.000 0.000 0.260 48 T C 0.019 174.706 174.700 -0.023 0.000 0.998 48 T CA -0.173 61.923 62.100 -0.007 0.000 1.128 48 T CB 0.028 68.641 68.868 -0.426 0.000 1.082 48 T HN 0.128 nan 8.240 nan 0.000 0.541 49 V N 1.465 121.383 119.914 0.008 0.000 3.566 49 V HA 0.270 4.390 4.120 0.000 0.000 0.301 49 V C 0.896 177.017 176.094 0.044 0.000 1.105 49 V CA -0.360 61.916 62.300 -0.040 0.000 1.142 49 V CB 0.595 32.353 31.823 -0.107 0.000 1.107 49 V HN 0.492 nan 8.190 nan 0.000 0.481 50 I N 0.675 121.259 120.570 0.022 0.000 2.566 50 I HA 0.354 4.524 4.170 0.000 0.000 0.303 50 I C 1.098 177.255 176.117 0.066 0.000 0.983 50 I CA -0.334 60.993 61.300 0.045 0.000 1.235 50 I CB 1.429 39.443 38.000 0.023 0.000 1.386 50 I HN 0.630 nan 8.210 nan 0.000 0.494 51 R N 3.079 123.623 120.500 0.073 0.000 1.633 51 R HA 0.086 4.426 4.340 0.000 0.000 0.129 51 R C 0.729 177.073 176.300 0.074 0.000 0.840 51 R CA 0.644 56.790 56.100 0.077 0.000 1.694 51 R CB -0.579 29.762 30.300 0.069 0.000 0.620 51 R HN 0.779 nan 8.270 nan 0.000 0.667 52 G N 1.734 110.582 108.800 0.080 0.000 2.519 52 G HA2 0.172 4.132 3.960 0.000 0.000 0.306 52 G HA3 0.172 4.132 3.960 0.000 0.000 0.306 52 G C -1.919 173.047 174.900 0.110 0.000 0.965 52 G CA -1.129 44.033 45.100 0.104 0.000 1.291 52 G HN 0.455 nan 8.290 nan 0.000 0.450 53 P HA -0.143 nan 4.420 nan 0.000 0.210 53 P C 0.911 178.269 177.300 0.097 0.000 1.191 53 P CA 0.179 63.329 63.100 0.084 0.000 0.917 53 P CB 0.014 31.762 31.700 0.080 0.000 0.778 54 F N 2.519 122.474 119.950 0.007 0.000 2.514 54 F HA 0.107 4.634 4.527 0.000 0.000 0.399 54 F C 0.917 176.698 175.800 -0.032 0.000 1.011 54 F CA 0.145 58.139 58.000 -0.011 0.000 1.109 54 F CB -0.657 38.342 39.000 -0.003 0.000 0.980 54 F HN 0.004 nan 8.300 nan 0.000 0.538 55 K N 5.092 125.061 120.400 -0.720 0.000 2.598 55 K HA -0.292 4.028 4.320 0.000 0.000 0.593 55 K C -0.284 176.071 176.600 -0.408 0.000 2.574 55 K CA 1.348 57.181 56.287 -0.757 0.000 1.992 55 K CB -0.535 31.267 32.500 -1.163 0.000 2.737 55 K HN 0.958 nan 8.250 nan 0.000 0.172 56 H N 0.923 119.908 119.070 -0.142 0.000 2.889 56 H HA -0.159 4.397 4.556 0.000 0.000 0.324 56 H C 1.056 176.353 175.328 -0.051 0.000 1.274 56 H CA 1.315 57.320 56.048 -0.072 0.000 1.176 56 H CB -1.723 28.016 29.762 -0.039 0.000 1.479 56 H HN 0.746 nan 8.280 nan 0.000 0.438 57 K N -0.194 120.203 120.400 -0.005 0.000 2.303 57 K HA -0.325 3.995 4.320 0.000 0.000 0.208 57 K C 0.995 177.609 176.600 0.023 0.000 1.035 57 K CA 2.181 58.465 56.287 -0.005 0.000 0.934 57 K CB -0.072 32.415 32.500 -0.022 0.000 0.759 57 K HN 0.366 nan 8.250 nan 0.000 0.490 58 D N 1.029 121.455 120.400 0.043 0.000 2.323 58 D HA -0.212 4.428 4.640 0.000 0.000 0.271 58 D C 1.183 177.505 176.300 0.037 0.000 1.395 58 D CA 1.973 55.995 54.000 0.037 0.000 1.158 58 D CB -0.506 40.318 40.800 0.039 0.000 1.976 58 D HN 0.367 nan 8.370 nan 0.000 0.644 59 S N -0.491 115.234 115.700 0.042 0.000 4.112 59 S HA -0.353 4.117 4.470 0.000 0.000 0.602 59 S C 0.380 175.005 174.600 0.042 0.000 1.939 59 S CA 2.016 60.242 58.200 0.044 0.000 4.230 59 S CB -0.710 62.522 63.200 0.054 0.000 0.245 59 S HN 0.736 nan 8.310 nan 0.000 0.530 60 R N 2.158 122.691 120.500 0.054 0.000 1.008 60 R HA -0.015 4.325 4.340 0.000 0.000 0.429 60 R C -0.933 175.414 176.300 0.079 0.000 1.364 60 R CA 1.673 57.821 56.100 0.079 0.000 1.225 60 R CB -0.805 29.544 30.300 0.081 0.000 3.501 60 R HN 0.915 nan 8.270 nan 0.000 0.510 61 E N 2.372 122.659 120.200 0.145 0.000 3.260 61 E HA 0.170 4.520 4.350 0.000 0.000 0.328 61 E C -1.602 174.938 176.600 -0.101 0.000 1.112 61 E CA -0.612 55.747 56.400 -0.070 0.000 0.898 61 E CB 0.371 30.024 29.700 -0.079 0.000 1.191 61 E HN 0.723 nan 8.360 nan 0.000 0.480 62 H N 1.774 120.457 119.070 -0.644 0.000 2.949 62 H HA 0.790 5.346 4.556 0.000 0.000 0.356 62 H C -0.739 173.947 175.328 -1.070 0.000 1.212 62 H CA -0.702 54.950 56.048 -0.659 0.000 1.136 62 H CB 0.805 30.481 29.762 -0.144 0.000 1.869 62 H HN 0.349 nan 8.280 nan 0.000 0.556 63 F N -0.930 119.128 119.950 0.180 0.000 3.360 63 F HA 0.570 5.097 4.527 0.000 0.000 0.327 63 F C -1.028 174.827 175.800 0.091 0.000 1.186 63 F CA -1.155 56.901 58.000 0.094 0.000 0.903 63 F CB 0.233 39.270 39.000 0.063 0.000 1.533 63 F HN 0.548 nan 8.300 nan 0.000 0.515 64 E N 0.156 120.528 120.200 0.286 0.000 2.454 64 E HA 0.547 4.897 4.350 0.000 0.000 0.279 64 E C -1.876 174.735 176.600 0.020 0.000 1.029 64 E CA -0.855 55.609 56.400 0.107 0.000 0.831 64 E CB 2.098 31.819 29.700 0.034 0.000 1.405 64 E HN 0.707 nan 8.360 nan 0.000 0.463 65 L N 1.344 122.524 121.223 -0.071 0.000 2.268 65 L HA 0.434 4.774 4.340 0.000 0.000 0.289 65 L C -0.461 176.283 176.870 -0.210 0.000 1.064 65 L CA -0.836 53.921 54.840 -0.138 0.000 0.824 65 L CB 0.242 42.199 42.059 -0.169 0.000 1.202 65 L HN 0.392 nan 8.230 nan 0.000 0.433 66 R N 3.375 123.755 120.500 -0.200 0.000 2.824 66 R HA 0.185 4.525 4.340 0.000 0.000 0.240 66 R C -0.517 175.550 176.300 -0.388 0.000 1.548 66 R CA 0.315 56.272 56.100 -0.238 0.000 1.119 66 R CB -0.434 29.803 30.300 -0.105 0.000 1.189 66 R HN 0.601 nan 8.270 nan 0.000 0.596 67 T N 1.196 115.468 114.554 -0.470 0.000 2.773 67 T HA 0.559 4.909 4.350 0.000 0.000 0.278 67 T C -1.054 173.336 174.700 -0.518 0.000 1.011 67 T CA -0.668 61.157 62.100 -0.458 0.000 1.014 67 T CB 1.494 70.115 68.868 -0.411 0.000 1.293 67 T HN 0.398 nan 8.240 nan 0.000 0.554 68 H N 1.340 120.369 119.070 -0.069 0.000 3.112 68 H HA 0.294 4.850 4.556 0.000 0.000 0.347 68 H C -1.184 174.141 175.328 -0.005 0.000 1.188 68 H CA -0.665 55.368 56.048 -0.025 0.000 1.240 68 H CB 1.717 31.481 29.762 0.004 0.000 1.920 68 H HN 0.465 nan 8.280 nan 0.000 0.535 69 N N 3.034 121.810 118.700 0.127 0.000 2.479 69 N HA 0.191 4.931 4.740 0.000 0.000 0.261 69 N C -0.389 175.161 175.510 0.066 0.000 0.979 69 N CA -0.418 52.675 53.050 0.071 0.000 0.930 69 N CB 0.933 39.439 38.487 0.032 0.000 1.172 69 N HN 0.490 nan 8.380 nan 0.000 0.499 70 R N 2.350 122.883 120.500 0.056 0.000 3.139 70 R HA 0.652 4.992 4.340 0.000 0.000 0.218 70 R C 0.120 176.436 176.300 0.027 0.000 1.637 70 R CA -0.693 55.429 56.100 0.037 0.000 0.971 70 R CB 0.018 30.337 30.300 0.032 0.000 2.211 70 R HN 0.566 nan 8.270 nan 0.000 0.535 71 L N -1.937 119.298 121.223 0.020 0.000 2.977 71 L HA 0.397 4.737 4.340 0.000 0.000 0.231 71 L C -1.306 175.571 176.870 0.013 0.000 0.924 71 L CA -0.779 54.070 54.840 0.016 0.000 1.378 71 L CB 0.989 43.056 42.059 0.013 0.000 1.604 71 L HN 0.215 nan 8.230 nan 0.000 0.447 72 V N 1.843 121.763 119.914 0.010 0.000 2.998 72 V HA 0.067 4.187 4.120 0.000 0.000 0.436 72 V C -1.674 174.425 176.094 0.007 0.000 0.682 72 V CA -0.223 62.081 62.300 0.008 0.000 1.969 72 V CB 0.375 32.203 31.823 0.008 0.000 2.459 72 V HN 0.860 nan 8.190 nan 0.000 0.488 73 D N 2.074 122.478 120.400 0.006 0.000 3.145 73 D HA 0.806 5.446 4.640 0.000 0.000 0.345 73 D C -0.583 175.720 176.300 0.004 0.000 1.391 73 D CA 0.171 54.175 54.000 0.005 0.000 0.930 73 D CB 2.488 43.291 40.800 0.005 0.000 1.451 73 D HN 0.687 nan 8.370 nan 0.000 0.555 74 I N -0.409 120.163 120.570 0.004 0.000 2.959 74 I HA 0.321 4.491 4.170 0.000 0.000 0.309 74 I C -1.681 174.438 176.117 0.003 0.000 1.604 74 I CA -0.507 60.794 61.300 0.003 0.000 0.932 74 I CB 1.783 39.785 38.000 0.003 0.000 1.334 74 I HN 0.333 nan 8.210 nan 0.000 0.590 75 I N 2.486 123.058 120.570 0.002 0.000 2.846 75 I HA 0.437 4.607 4.170 0.000 0.000 0.307 75 I C -0.515 175.603 176.117 0.002 0.000 1.053 75 I CA -0.763 60.539 61.300 0.002 0.000 1.050 75 I CB 1.704 39.705 38.000 0.002 0.000 1.239 75 I HN 0.626 nan 8.210 nan 0.000 0.439 76 N N 2.683 121.384 118.700 0.002 0.000 2.708 76 N HA -0.103 4.637 4.740 0.000 0.000 0.255 76 N C -2.505 173.006 175.510 0.002 0.000 1.046 76 N CA 0.251 53.302 53.050 0.002 0.000 0.715 76 N CB -1.257 37.230 38.487 0.001 0.000 0.895 76 N HN 0.476 nan 8.380 nan 0.000 0.545 77 P HA 0.462 nan 4.420 nan 0.000 0.310 77 P C -0.871 176.430 177.300 0.002 0.000 1.292 77 P CA -0.565 62.536 63.100 0.002 0.000 0.861 77 P CB 1.470 33.171 31.700 0.002 0.000 1.337 78 N N -1.561 117.140 118.700 0.002 0.000 2.321 78 N HA 0.304 5.044 4.740 0.000 0.000 0.290 78 N C 0.840 176.351 175.510 0.002 0.000 1.212 78 N CA -0.962 52.089 53.050 0.001 0.000 0.767 78 N CB 1.756 40.244 38.487 0.001 0.000 1.494 78 N HN 0.161 nan 8.380 nan 0.000 0.479 79 R N 0.932 121.433 120.500 0.002 0.000 2.280 79 R HA -0.022 4.318 4.340 0.000 0.000 0.207 79 R C 0.578 176.879 176.300 0.001 0.000 1.043 79 R CA 0.826 56.927 56.100 0.002 0.000 1.006 79 R CB -0.581 29.720 30.300 0.002 0.000 0.885 79 R HN 0.644 nan 8.270 nan 0.000 0.467 80 K N 0.839 121.239 120.400 0.001 0.000 2.280 80 K HA -0.037 4.283 4.320 0.000 0.000 0.202 80 K C 1.621 178.222 176.600 0.001 0.000 1.047 80 K CA 1.727 58.014 56.287 0.001 0.000 0.942 80 K CB -0.117 32.384 32.500 0.001 0.000 0.739 80 K HN 0.228 nan 8.250 nan 0.000 0.457 81 T N 2.090 116.645 114.554 0.001 0.000 2.720 81 T HA -0.148 4.202 4.350 0.000 0.000 0.268 81 T C 1.673 176.374 174.700 0.002 0.000 1.037 81 T CA 0.930 63.031 62.100 0.002 0.000 1.144 81 T CB -0.094 68.775 68.868 0.002 0.000 0.864 81 T HN 0.196 nan 8.240 nan 0.000 0.444 82 I N 1.472 122.043 120.570 0.002 0.000 2.546 82 I HA -0.085 4.085 4.170 0.000 0.000 0.255 82 I C 1.975 178.093 176.117 0.001 0.000 1.163 82 I CA 1.402 62.703 61.300 0.002 0.000 1.457 82 I CB -0.523 37.478 38.000 0.002 0.000 1.092 82 I HN 0.147 nan 8.210 nan 0.000 0.434 83 E N 0.436 120.636 120.200 0.001 0.000 2.118 83 E HA -0.298 4.052 4.350 0.000 0.000 0.195 83 E C 1.939 178.539 176.600 0.000 0.000 0.992 83 E CA 1.406 57.807 56.400 0.001 0.000 0.804 83 E CB -0.172 29.529 29.700 0.000 0.000 0.741 83 E HN 0.580 nan 8.360 nan 0.000 0.458 84 Q N 0.386 120.186 119.800 0.000 0.000 2.390 84 Q HA -0.003 4.337 4.340 0.000 0.000 0.216 84 Q C 2.207 178.207 176.000 0.000 0.000 0.916 84 Q CA 0.379 56.182 55.803 -0.000 0.000 0.911 84 Q CB -0.181 28.557 28.738 -0.000 0.000 1.035 84 Q HN 0.231 nan 8.270 nan 0.000 0.541 85 L N -0.492 120.731 121.223 0.001 0.000 2.064 85 L HA -0.186 4.154 4.340 0.000 0.000 0.216 85 L C 2.260 179.130 176.870 0.000 0.000 1.077 85 L CA 2.630 57.471 54.840 0.001 0.000 0.766 85 L CB -1.177 40.883 42.059 0.002 0.000 0.890 85 L HN 0.352 nan 8.230 nan 0.000 0.435 86 M N -1.100 118.500 119.600 0.000 0.000 2.248 86 M HA -0.114 4.366 4.480 0.000 0.000 0.265 86 M C 2.328 178.628 176.300 -0.001 0.000 1.079 86 M CA 1.572 56.872 55.300 -0.000 0.000 1.150 86 M CB -0.067 32.533 32.600 0.000 0.000 1.366 86 M HN 0.473 nan 8.290 nan 0.000 0.433 87 T N 1.348 115.902 114.554 -0.001 0.000 2.649 87 T HA -0.167 4.183 4.350 0.000 0.000 0.268 87 T C 0.694 175.392 174.700 -0.002 0.000 1.036 87 T CA 1.153 63.252 62.100 -0.002 0.000 1.157 87 T CB -0.413 68.454 68.868 -0.001 0.000 0.861 87 T HN 0.305 nan 8.240 nan 0.000 0.445 88 L N 3.276 124.497 121.223 -0.002 0.000 2.334 88 L HA 0.285 4.625 4.340 0.000 0.000 0.286 88 L C -0.744 176.124 176.870 -0.004 0.000 1.108 88 L CA -0.657 54.181 54.840 -0.003 0.000 0.875 88 L CB 0.448 42.506 42.059 -0.003 0.000 1.246 88 L HN 0.385 nan 8.230 nan 0.000 0.439 89 D N 5.004 125.401 120.400 -0.005 0.000 2.469 89 D HA 0.345 4.985 4.640 0.000 0.000 0.251 89 D C -0.275 176.020 176.300 -0.009 0.000 1.173 89 D CA -0.392 53.604 54.000 -0.006 0.000 0.882 89 D CB 1.470 42.267 40.800 -0.006 0.000 1.129 89 D HN 0.304 nan 8.370 nan 0.000 0.549 90 L N 2.350 123.567 121.223 -0.010 0.000 2.928 90 L HA 0.254 4.594 4.340 0.000 0.000 0.318 90 L C -2.188 174.671 176.870 -0.018 0.000 1.305 90 L CA -0.975 53.856 54.840 -0.013 0.000 0.756 90 L CB 0.917 42.969 42.059 -0.012 0.000 1.155 90 L HN 0.334 nan 8.230 nan 0.000 0.561 91 P HA 0.682 nan 4.420 nan 0.000 0.289 91 P C -0.810 176.463 177.300 -0.045 0.000 1.300 91 P CA -0.292 62.789 63.100 -0.030 0.000 0.828 91 P CB 2.109 33.795 31.700 -0.024 0.000 1.235 92 T N -1.226 113.286 114.554 -0.070 0.000 3.578 92 T HA 0.555 4.905 4.350 0.000 0.000 0.329 92 T C -0.575 174.020 174.700 -0.175 0.000 0.913 92 T CA -0.006 62.035 62.100 -0.098 0.000 1.029 92 T CB 0.417 69.232 68.868 -0.089 0.000 1.045 92 T HN 0.984 nan 8.240 nan 0.000 0.460 93 G N 1.529 110.226 108.800 -0.172 0.000 3.153 93 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 93 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 93 G C -0.619 174.136 174.900 -0.241 0.000 0.995 93 G CA -0.378 44.555 45.100 -0.278 0.000 0.783 93 G HN 1.605 nan 8.290 nan 0.000 0.551 94 V N 0.850 120.723 119.914 -0.067 0.000 2.311 94 V HA 0.429 4.549 4.120 0.000 0.000 0.333 94 V C -0.288 175.849 176.094 0.072 0.000 1.872 94 V CA 0.031 62.385 62.300 0.090 0.000 0.826 94 V CB 0.695 32.571 31.823 0.088 0.000 1.137 94 V HN 1.875 nan 8.190 nan 0.000 0.227 95 E N -0.211 120.039 120.200 0.083 0.000 2.400 95 E HA 0.647 4.997 4.350 0.000 0.000 0.285 95 E C -2.298 174.332 176.600 0.050 0.000 1.005 95 E CA -0.682 55.751 56.400 0.054 0.000 0.816 95 E CB 1.977 31.708 29.700 0.052 0.000 1.220 95 E HN 0.586 nan 8.360 nan 0.000 0.426 96 I N 3.016 123.607 120.570 0.035 0.000 2.406 96 I HA 0.268 4.438 4.170 0.000 0.000 0.290 96 I C -0.023 176.108 176.117 0.023 0.000 0.999 96 I CA -0.350 60.968 61.300 0.030 0.000 1.124 96 I CB 1.687 39.703 38.000 0.026 0.000 1.289 96 I HN 0.493 nan 8.210 nan 0.000 0.441 97 E N 5.455 125.668 120.200 0.021 0.000 2.405 97 E HA 0.613 4.963 4.350 0.000 0.000 0.253 97 E C -0.441 176.166 176.600 0.013 0.000 1.257 97 E CA -0.256 56.154 56.400 0.016 0.000 0.960 97 E CB 0.862 30.571 29.700 0.014 0.000 1.077 97 E HN 0.510 nan 8.360 nan 0.000 0.512 98 I N -3.014 117.562 120.570 0.010 0.000 3.042 98 I HA 0.687 4.857 4.170 0.000 0.000 0.310 98 I C -0.413 175.708 176.117 0.007 0.000 1.117 98 I CA -0.984 60.321 61.300 0.008 0.000 1.003 98 I CB 2.003 40.008 38.000 0.008 0.000 1.228 98 I HN 0.217 nan 8.210 nan 0.000 0.443 99 K N 0.519 120.922 120.400 0.006 0.000 2.410 99 K HA 0.509 4.829 4.320 0.000 0.000 0.261 99 K C -1.400 175.202 176.600 0.004 0.000 0.847 99 K CA -0.211 56.079 56.287 0.005 0.000 0.673 99 K CB 1.753 34.256 32.500 0.005 0.000 1.377 99 K HN 0.903 nan 8.250 nan 0.000 0.330 100 T N 0.000 114.556 114.554 0.004 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.102 62.100 0.003 0.000 1.349 100 T CB 0.000 68.870 68.868 0.003 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658