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 3oi4_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 V N 2.073 122.002 119.914 0.025 0.000 2.455 2 V HA 0.511 4.631 4.120 -0.000 0.000 0.273 2 V C -0.299 175.790 176.094 -0.009 0.000 1.045 2 V CA 0.166 62.467 62.300 0.002 0.000 0.976 2 V CB 0.479 32.310 31.823 0.013 0.000 0.993 2 V HN 0.810 nan 8.190 nan 0.000 0.475 3 K N 5.166 125.547 120.400 -0.032 0.000 2.258 3 K HA 0.648 4.968 4.320 -0.000 0.000 0.236 3 K C -1.362 175.202 176.600 -0.060 0.000 1.008 3 K CA -0.978 55.295 56.287 -0.023 0.000 0.869 3 K CB 2.207 34.706 32.500 -0.002 0.000 1.171 3 K HN 0.599 nan 8.250 nan 0.000 0.447 4 I N 2.278 122.828 120.570 -0.033 0.000 2.362 4 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 4 I C -0.335 175.772 176.117 -0.017 0.000 0.994 4 I CA -0.216 61.054 61.300 -0.049 0.000 1.158 4 I CB 1.232 39.216 38.000 -0.026 0.000 1.315 4 I HN 0.569 nan 8.210 nan 0.000 0.451 5 R N 4.289 124.779 120.500 -0.016 0.000 2.733 5 R HA 0.698 5.038 4.340 -0.000 0.000 0.272 5 R C -1.864 174.470 176.300 0.057 0.000 1.029 5 R CA -1.162 54.953 56.100 0.026 0.000 0.888 5 R CB 0.775 31.099 30.300 0.040 0.000 1.251 5 R HN 0.146 nan 8.270 nan 0.000 0.464 6 L N 1.466 122.758 121.223 0.114 0.000 2.313 6 L HA 0.476 4.816 4.340 -0.000 0.000 0.282 6 L C 0.038 177.075 176.870 0.278 0.000 1.092 6 L CA 0.085 55.057 54.840 0.220 0.000 0.831 6 L CB 1.406 43.621 42.059 0.260 0.000 1.159 6 L HN 0.827 nan 8.230 nan 0.000 0.442 7 A N 5.083 128.065 122.820 0.270 0.000 2.444 7 A HA 0.400 4.720 4.320 -0.000 0.000 0.332 7 A C 0.440 178.289 177.584 0.442 0.000 1.430 7 A CA -0.653 51.584 52.037 0.334 0.000 0.975 7 A CB -0.043 19.200 19.000 0.405 0.000 1.147 7 A HN 0.698 nan 8.150 nan 0.000 0.524 8 R N 1.881 122.498 120.500 0.195 0.000 2.756 8 R HA 0.353 4.693 4.340 -0.000 0.000 0.264 8 R C -1.089 175.332 176.300 0.201 0.000 1.026 8 R CA 0.984 57.013 56.100 -0.119 0.000 1.121 8 R CB 0.216 30.259 30.300 -0.430 0.000 0.999 8 R HN 0.613 nan 8.270 nan 0.000 0.449 9 F N -0.385 119.441 119.950 -0.207 0.000 3.205 9 F HA 0.410 4.937 4.527 -0.000 0.000 0.336 9 F C 0.637 176.383 175.800 -0.090 0.000 1.255 9 F CA -0.250 57.695 58.000 -0.091 0.000 0.998 9 F CB 0.759 39.747 39.000 -0.021 0.000 1.531 9 F HN 0.803 nan 8.300 nan 0.000 0.521 10 G N 1.494 110.365 108.800 0.117 0.000 3.149 10 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.685 10 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.685 10 G C -0.060 174.809 174.900 -0.052 0.000 1.589 10 G CA -0.316 44.750 45.100 -0.057 0.000 1.187 10 G HN 1.039 nan 8.290 nan 0.000 0.604 11 S N 1.607 117.261 115.700 -0.077 0.000 2.906 11 S HA 0.116 4.586 4.470 -0.000 0.000 0.254 11 S C 0.903 175.464 174.600 -0.066 0.000 1.432 11 S CA 0.896 59.054 58.200 -0.071 0.000 0.997 11 S CB 0.381 63.542 63.200 -0.066 0.000 0.928 11 S HN 0.960 nan 8.310 nan 0.000 0.553 12 K N -0.132 120.199 120.400 -0.115 0.000 2.237 12 K HA 0.087 4.407 4.320 -0.000 0.000 0.270 12 K C -0.044 176.472 176.600 -0.139 0.000 1.015 12 K CA -0.177 55.983 56.287 -0.211 0.000 0.949 12 K CB 0.007 32.277 32.500 -0.384 0.000 0.976 12 K HN 0.722 nan 8.250 nan 0.000 0.472 13 H N -0.123 118.960 119.070 0.022 0.000 3.580 13 H HA -0.218 4.338 4.556 -0.000 0.000 0.224 13 H C -0.375 174.987 175.328 0.057 0.000 1.047 13 H CA 1.287 57.356 56.048 0.035 0.000 1.204 13 H CB -1.250 28.528 29.762 0.027 0.000 1.193 13 H HN 0.566 nan 8.280 nan 0.000 0.319 14 N N 0.764 119.558 118.700 0.157 0.000 2.660 14 N HA 0.206 4.946 4.740 -0.000 0.000 0.316 14 N C -2.806 172.873 175.510 0.282 0.000 1.774 14 N CA -1.813 51.355 53.050 0.197 0.000 0.946 14 N CB 0.615 39.189 38.487 0.145 0.000 1.322 14 N HN 0.056 nan 8.380 nan 0.000 0.492 15 P HA 0.011 nan 4.420 nan 0.000 0.266 15 P C -0.677 176.711 177.300 0.147 0.000 1.186 15 P CA 0.670 63.808 63.100 0.063 0.000 0.767 15 P CB 0.366 32.131 31.700 0.107 0.000 0.820 16 H N 0.558 119.545 119.070 -0.139 0.000 2.946 16 H HA 0.246 4.802 4.556 -0.000 0.000 0.217 16 H C -0.520 174.815 175.328 0.011 0.000 1.393 16 H CA -0.363 55.690 56.048 0.008 0.000 1.306 16 H CB -0.937 28.854 29.762 0.048 0.000 2.062 16 H HN 0.297 nan 8.280 nan 0.000 0.520 17 Y N 0.745 121.087 120.300 0.070 0.000 2.960 17 Y HA -0.100 4.450 4.550 -0.000 0.000 0.345 17 Y C 1.316 177.242 175.900 0.043 0.000 1.277 17 Y CA 0.753 58.901 58.100 0.080 0.000 1.508 17 Y CB 0.539 38.995 38.460 -0.007 0.000 1.317 17 Y HN 0.326 nan 8.280 nan 0.000 0.639 18 R N 3.504 124.079 120.500 0.126 0.000 2.644 18 R HA 0.234 4.574 4.340 -0.000 0.000 0.271 18 R C -1.288 174.973 176.300 -0.064 0.000 1.687 18 R CA -0.652 55.392 56.100 -0.093 0.000 1.655 18 R CB -0.059 29.887 30.300 -0.590 0.000 1.285 18 R HN 0.586 nan 8.270 nan 0.000 0.643 19 I N 2.703 123.281 120.570 0.013 0.000 3.352 19 I HA -0.186 3.984 4.170 -0.000 0.000 0.344 19 I C 0.368 176.396 176.117 -0.150 0.000 1.229 19 I CA 1.195 62.473 61.300 -0.037 0.000 1.458 19 I CB -0.635 37.336 38.000 -0.048 0.000 1.321 19 I HN 0.219 nan 8.210 nan 0.000 0.494 20 V N 7.481 127.298 119.914 -0.162 0.000 3.232 20 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 20 V C -1.109 174.862 176.094 -0.205 0.000 1.311 20 V CA -0.676 61.452 62.300 -0.286 0.000 1.061 20 V CB 2.892 34.391 31.823 -0.540 0.000 1.085 20 V HN 0.498 nan 8.190 nan 0.000 0.447 21 V N 1.228 120.983 119.914 -0.266 0.000 2.444 21 V HA 1.012 5.132 4.120 -0.000 0.000 0.294 21 V C -0.380 175.562 176.094 -0.254 0.000 1.022 21 V CA 0.413 62.516 62.300 -0.330 0.000 0.850 21 V CB 0.842 32.247 31.823 -0.697 0.000 0.992 21 V HN 1.312 nan 8.190 nan 0.000 0.426 22 T N -0.075 114.384 114.554 -0.159 0.000 2.731 22 T HA 0.435 4.785 4.350 -0.000 0.000 0.300 22 T C -1.098 173.568 174.700 -0.056 0.000 1.283 22 T CA -0.521 61.535 62.100 -0.073 0.000 1.005 22 T CB 1.931 70.810 68.868 0.018 0.000 1.420 22 T HN 0.862 nan 8.240 nan 0.000 0.503 23 D N 0.267 120.655 120.400 -0.019 0.000 2.317 23 D HA 0.364 5.004 4.640 -0.000 0.000 0.252 23 D C 1.702 178.006 176.300 0.006 0.000 1.174 23 D CA 0.329 54.328 54.000 -0.003 0.000 0.866 23 D CB 1.615 42.421 40.800 0.009 0.000 1.127 23 D HN 0.809 nan 8.370 nan 0.000 0.467 24 A N 5.850 128.675 122.820 0.008 0.000 1.957 24 A HA -0.325 3.995 4.320 -0.000 0.000 0.224 24 A C 2.064 179.659 177.584 0.018 0.000 1.287 24 A CA 1.872 53.917 52.037 0.014 0.000 0.682 24 A CB -0.443 18.566 19.000 0.015 0.000 0.833 24 A HN 0.799 nan 8.150 nan 0.000 0.482 25 R N -0.838 119.672 120.500 0.016 0.000 2.148 25 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 25 R C 0.937 177.247 176.300 0.016 0.000 1.088 25 R CA 0.387 56.496 56.100 0.016 0.000 0.985 25 R CB -0.178 30.130 30.300 0.014 0.000 0.880 25 R HN 0.513 nan 8.270 nan 0.000 0.451 26 R N 2.250 122.761 120.500 0.018 0.000 2.861 26 R HA -0.033 4.307 4.340 -0.000 0.000 0.268 26 R C 0.430 176.745 176.300 0.024 0.000 1.027 26 R CA 0.273 56.384 56.100 0.020 0.000 1.163 26 R CB 0.232 30.547 30.300 0.025 0.000 1.060 26 R HN 0.028 nan 8.270 nan 0.000 0.483 27 K N 1.929 122.342 120.400 0.021 0.000 2.126 27 K HA 0.052 4.372 4.320 -0.000 0.000 0.257 27 K C 0.610 177.234 176.600 0.040 0.000 1.007 27 K CA -0.251 56.049 56.287 0.022 0.000 0.928 27 K CB 0.942 33.446 32.500 0.006 0.000 1.013 27 K HN 0.571 nan 8.250 nan 0.000 0.473 28 R N 0.931 121.457 120.500 0.044 0.000 2.326 28 R HA -0.214 4.126 4.340 -0.000 0.000 0.216 28 R C 0.097 176.446 176.300 0.082 0.000 1.064 28 R CA 2.502 58.643 56.100 0.068 0.000 0.827 28 R CB -0.561 29.774 30.300 0.058 0.000 0.809 28 R HN 0.755 nan 8.270 nan 0.000 0.430 29 D N 0.692 121.109 120.400 0.028 0.000 2.826 29 D HA 0.097 4.737 4.640 -0.000 0.000 0.229 29 D C 0.102 176.402 176.300 0.000 0.000 1.091 29 D CA 0.736 54.724 54.000 -0.019 0.000 1.061 29 D CB -0.135 40.563 40.800 -0.169 0.000 1.155 29 D HN 0.458 nan 8.370 nan 0.000 0.450 30 G N -0.065 108.778 108.800 0.072 0.000 2.736 30 G HA2 0.265 4.225 3.960 -0.000 0.000 0.229 30 G HA3 0.265 4.225 3.960 -0.000 0.000 0.229 30 G C -0.296 174.616 174.900 0.020 0.000 1.380 30 G CA -0.738 44.384 45.100 0.036 0.000 1.040 30 G HN 0.181 nan 8.290 nan 0.000 0.568 31 K N -0.043 120.340 120.400 -0.028 0.000 2.248 31 K HA 0.395 4.715 4.320 -0.000 0.000 0.281 31 K C -0.853 175.718 176.600 -0.048 0.000 1.054 31 K CA -0.587 55.627 56.287 -0.120 0.000 0.903 31 K CB 0.397 32.837 32.500 -0.101 0.000 1.077 31 K HN 0.558 nan 8.250 nan 0.000 0.474 32 Y N 2.245 122.556 120.300 0.017 0.000 2.519 32 Y HA 0.360 4.910 4.550 -0.000 0.000 0.324 32 Y C 0.735 176.615 175.900 -0.034 0.000 1.214 32 Y CA -1.411 56.680 58.100 -0.014 0.000 1.260 32 Y CB 0.454 38.911 38.460 -0.005 0.000 1.311 32 Y HN 0.259 nan 8.280 nan 0.000 0.505 33 I N 0.096 120.772 120.570 0.177 0.000 2.480 33 I HA 0.064 4.234 4.170 -0.000 0.000 0.251 33 I C 0.361 176.572 176.117 0.156 0.000 1.124 33 I CA 1.009 62.345 61.300 0.061 0.000 1.444 33 I CB -1.064 36.830 38.000 -0.176 0.000 1.098 33 I HN 0.905 nan 8.210 nan 0.000 0.428 34 E N 0.777 121.086 120.200 0.182 0.000 2.552 34 E HA 0.107 4.457 4.350 -0.000 0.000 0.297 34 E C -1.018 175.524 176.600 -0.096 0.000 1.038 34 E CA -0.560 55.929 56.400 0.149 0.000 0.856 34 E CB 1.671 31.478 29.700 0.178 0.000 1.222 34 E HN 0.023 nan 8.360 nan 0.000 0.422 35 K N 4.442 124.765 120.400 -0.128 0.000 2.218 35 K HA 0.347 4.667 4.320 -0.000 0.000 0.276 35 K C 0.724 177.259 176.600 -0.108 0.000 1.022 35 K CA -0.028 56.085 56.287 -0.290 0.000 0.946 35 K CB 0.473 32.832 32.500 -0.235 0.000 1.000 35 K HN 0.559 nan 8.250 nan 0.000 0.468 36 I N -0.418 120.079 120.570 -0.120 0.000 4.263 36 I HA 0.423 4.593 4.170 -0.000 0.000 0.335 36 I C 0.198 176.269 176.117 -0.077 0.000 1.389 36 I CA -0.666 60.601 61.300 -0.055 0.000 1.156 36 I CB 1.047 39.034 38.000 -0.022 0.000 1.510 36 I HN 0.690 nan 8.210 nan 0.000 0.566 37 G N 0.988 109.744 108.800 -0.073 0.000 2.341 37 G HA2 0.485 4.445 3.960 -0.000 0.000 0.299 37 G HA3 0.485 4.445 3.960 -0.000 0.000 0.299 37 G C -1.781 173.149 174.900 0.050 0.000 1.274 37 G CA -0.161 44.879 45.100 -0.100 0.000 0.853 37 G HN 0.323 nan 8.290 nan 0.000 0.493 38 Y N -3.134 117.134 120.300 -0.054 0.000 2.967 38 Y HA 0.856 5.406 4.550 -0.000 0.000 0.311 38 Y C -1.163 174.806 175.900 0.116 0.000 1.555 38 Y CA -1.778 56.320 58.100 -0.002 0.000 1.084 38 Y CB 1.755 40.205 38.460 -0.017 0.000 1.508 38 Y HN 1.415 nan 8.280 nan 0.000 0.457 39 Y N 1.413 121.811 120.300 0.163 0.000 2.014 39 Y HA 0.213 4.763 4.550 -0.000 0.000 0.310 39 Y C -2.332 173.672 175.900 0.174 0.000 1.217 39 Y CA -1.780 56.352 58.100 0.052 0.000 1.665 39 Y CB 0.182 38.603 38.460 -0.064 0.000 1.290 39 Y HN 0.839 nan 8.280 nan 0.000 0.372 40 D N 9.016 129.555 120.400 0.232 0.000 2.380 40 D HA 0.454 5.094 4.640 -0.000 0.000 0.230 40 D C -1.745 174.595 176.300 0.067 0.000 1.154 40 D CA -2.092 51.866 54.000 -0.071 0.000 0.859 40 D CB 1.601 42.295 40.800 -0.177 0.000 1.045 40 D HN 0.259 nan 8.370 nan 0.000 0.495 41 P HA -0.159 nan 4.420 nan 0.000 0.223 41 P C 0.671 178.036 177.300 0.108 0.000 1.144 41 P CA 0.745 63.864 63.100 0.032 0.000 0.783 41 P CB 0.203 31.820 31.700 -0.139 0.000 0.771 42 R N 0.249 120.772 120.500 0.039 0.000 2.310 42 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 42 R C 0.333 176.614 176.300 -0.031 0.000 0.933 42 R CA -0.075 56.027 56.100 0.004 0.000 1.054 42 R CB -0.486 29.822 30.300 0.014 0.000 0.985 42 R HN 0.117 nan 8.270 nan 0.000 0.489 43 K N 0.972 121.384 120.400 0.019 0.000 3.903 43 K HA -0.209 4.111 4.320 -0.000 0.000 0.275 43 K C 0.907 177.471 176.600 -0.061 0.000 0.825 43 K CA 1.233 57.481 56.287 -0.065 0.000 0.684 43 K CB -1.877 30.143 32.500 -0.800 0.000 1.707 43 K HN 0.421 nan 8.250 nan 0.000 0.435 44 T N -4.347 110.233 114.554 0.044 0.000 2.953 44 T HA -0.017 4.333 4.350 -0.000 0.000 0.247 44 T C 1.045 175.791 174.700 0.077 0.000 1.029 44 T CA 0.463 62.587 62.100 0.041 0.000 1.144 44 T CB 0.126 69.031 68.868 0.060 0.000 0.870 44 T HN 0.285 nan 8.240 nan 0.000 0.446 45 T N 4.013 118.648 114.554 0.135 0.000 2.919 45 T HA 0.283 4.633 4.350 -0.000 0.000 0.302 45 T C -1.614 173.194 174.700 0.180 0.000 1.031 45 T CA -1.213 60.976 62.100 0.149 0.000 1.127 45 T CB 1.306 70.276 68.868 0.171 0.000 0.952 45 T HN 0.188 nan 8.240 nan 0.000 0.540 46 P HA -0.039 nan 4.420 nan 0.000 0.231 46 P C -0.468 176.967 177.300 0.224 0.000 1.154 46 P CA 0.951 64.143 63.100 0.153 0.000 0.762 46 P CB 0.048 31.813 31.700 0.107 0.000 0.790 47 D N -0.798 119.769 120.400 0.278 0.000 2.621 47 D HA 0.046 4.686 4.640 -0.000 0.000 0.274 47 D C 1.014 177.528 176.300 0.357 0.000 1.215 47 D CA -0.534 53.639 54.000 0.289 0.000 0.810 47 D CB -0.075 40.853 40.800 0.213 0.000 1.248 47 D HN 0.105 nan 8.370 nan 0.000 0.517 48 W N 1.205 122.578 121.300 0.122 0.000 2.467 48 W HA 0.186 4.846 4.660 -0.000 0.000 0.275 48 W C -0.438 176.171 176.519 0.150 0.000 1.239 48 W CA 0.102 57.548 57.345 0.167 0.000 1.266 48 W CB -0.498 29.052 29.460 0.149 0.000 1.112 48 W HN 0.188 nan 8.180 nan 0.000 0.576 49 L N 1.235 122.041 121.223 -0.695 0.000 2.301 49 L HA 0.715 5.055 4.340 -0.000 0.000 0.264 49 L C -0.623 175.824 176.870 -0.706 0.000 1.016 49 L CA -1.012 53.347 54.840 -0.802 0.000 0.821 49 L CB 1.810 43.141 42.059 -1.212 0.000 1.346 49 L HN -0.123 nan 8.230 nan 0.000 0.429 50 K N 2.327 122.290 120.400 -0.728 0.000 2.554 50 K HA 0.313 4.633 4.320 -0.000 0.000 0.292 50 K C -2.371 173.939 176.600 -0.483 0.000 1.117 50 K CA -0.232 55.691 56.287 -0.606 0.000 1.080 50 K CB 0.652 32.730 32.500 -0.704 0.000 1.401 50 K HN 0.479 nan 8.250 nan 0.000 0.437 51 V N 1.627 121.359 119.914 -0.304 0.000 3.204 51 V HA 0.518 4.638 4.120 -0.000 0.000 0.316 51 V C -0.542 175.471 176.094 -0.136 0.000 1.160 51 V CA -0.567 61.605 62.300 -0.213 0.000 1.044 51 V CB 1.826 33.522 31.823 -0.211 0.000 1.136 51 V HN 0.750 nan 8.190 nan 0.000 0.455 52 D N 0.412 120.759 120.400 -0.090 0.000 2.434 52 D HA 0.202 4.842 4.640 -0.000 0.000 0.275 52 D C 0.969 177.242 176.300 -0.045 0.000 1.172 52 D CA -0.107 53.862 54.000 -0.052 0.000 0.916 52 D CB 1.227 42.018 40.800 -0.014 0.000 1.041 52 D HN 0.304 nan 8.370 nan 0.000 0.501 53 V N 1.611 121.480 119.914 -0.074 0.000 2.252 53 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 53 V C 2.048 178.117 176.094 -0.042 0.000 1.071 53 V CA 1.408 63.659 62.300 -0.082 0.000 1.050 53 V CB -0.609 31.159 31.823 -0.093 0.000 0.654 53 V HN 0.349 nan 8.190 nan 0.000 0.448 54 E N 0.171 120.354 120.200 -0.029 0.000 2.114 54 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 54 E C 2.441 179.049 176.600 0.013 0.000 1.008 54 E CA 1.881 58.272 56.400 -0.015 0.000 0.810 54 E CB -0.337 29.348 29.700 -0.025 0.000 0.739 54 E HN 0.637 nan 8.360 nan 0.000 0.456 55 R N 0.065 120.586 120.500 0.035 0.000 2.056 55 R HA 0.020 4.360 4.340 -0.000 0.000 0.227 55 R C 2.379 178.813 176.300 0.223 0.000 1.149 55 R CA 1.079 57.245 56.100 0.111 0.000 0.937 55 R CB -1.015 29.380 30.300 0.159 0.000 0.835 55 R HN 0.150 nan 8.270 nan 0.000 0.430 56 A N 1.790 124.715 122.820 0.175 0.000 2.042 56 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 56 A C 2.086 179.737 177.584 0.112 0.000 1.167 56 A CA 1.480 53.611 52.037 0.157 0.000 0.649 56 A CB -0.460 18.544 19.000 0.007 0.000 0.809 56 A HN 0.244 nan 8.150 nan 0.000 0.457 57 R N -2.695 117.840 120.500 0.060 0.000 2.275 57 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 57 R C 1.798 178.127 176.300 0.048 0.000 0.989 57 R CA 1.054 57.169 56.100 0.026 0.000 1.016 57 R CB -0.230 30.066 30.300 -0.006 0.000 0.918 57 R HN 0.821 nan 8.270 nan 0.000 0.473 58 Y N -0.480 119.775 120.300 -0.075 0.000 2.205 58 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 58 Y C 1.597 177.388 175.900 -0.182 0.000 1.119 58 Y CA 0.877 58.860 58.100 -0.195 0.000 1.117 58 Y CB -0.372 37.866 38.460 -0.370 0.000 1.037 58 Y HN -0.096 nan 8.280 nan 0.000 0.510 59 W N 0.850 122.159 121.300 0.015 0.000 2.387 59 W HA -0.157 4.503 4.660 -0.000 0.000 0.272 59 W C 1.841 178.289 176.519 -0.118 0.000 1.224 59 W CA 0.949 58.247 57.345 -0.079 0.000 1.210 59 W CB -0.223 29.279 29.460 0.070 0.000 1.125 59 W HN 0.145 nan 8.180 nan 0.000 0.572 60 L N -0.064 121.214 121.223 0.092 0.000 2.375 60 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 60 L C 2.566 179.420 176.870 -0.026 0.000 1.108 60 L CA 1.173 56.046 54.840 0.054 0.000 0.830 60 L CB -0.602 41.503 42.059 0.076 0.000 0.959 60 L HN -0.026 nan 8.230 nan 0.000 0.457 61 S N -0.520 115.105 115.700 -0.125 0.000 2.496 61 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 61 S C 1.389 175.871 174.600 -0.197 0.000 0.996 61 S CA 0.633 58.742 58.200 -0.151 0.000 0.927 61 S CB -0.040 63.051 63.200 -0.181 0.000 0.774 61 S HN 0.268 nan 8.310 nan 0.000 0.524 62 V N -2.245 117.507 119.914 -0.269 0.000 3.319 62 V HA 0.686 4.806 4.120 -0.000 0.000 0.317 62 V C 0.776 176.835 176.094 -0.060 0.000 1.411 62 V CA -0.218 61.954 62.300 -0.214 0.000 1.112 62 V CB -0.857 30.735 31.823 -0.384 0.000 1.031 62 V HN 0.823 nan 8.190 nan 0.000 0.448 63 G N 0.069 108.857 108.800 -0.020 0.000 3.399 63 G HA2 0.411 4.371 3.960 -0.000 0.000 0.685 63 G HA3 0.411 4.371 3.960 -0.000 0.000 0.685 63 G C -0.043 174.901 174.900 0.073 0.000 0.952 63 G CA -0.288 44.828 45.100 0.027 0.000 0.793 63 G HN 2.008 nan 8.290 nan 0.000 0.492 64 A N 3.173 126.038 122.820 0.074 0.000 2.898 64 A HA 0.515 4.835 4.320 -0.000 0.000 0.192 64 A C 0.652 178.271 177.584 0.058 0.000 1.090 64 A CA 0.392 52.477 52.037 0.080 0.000 1.273 64 A CB 0.077 19.155 19.000 0.131 0.000 1.224 64 A HN 1.427 nan 8.150 nan 0.000 0.561 65 Q N 1.407 121.236 119.800 0.049 0.000 4.051 65 Q HA -0.097 4.243 4.340 -0.000 0.000 0.398 65 Q C -2.333 173.691 176.000 0.040 0.000 1.037 65 Q CA 0.604 56.433 55.803 0.043 0.000 1.328 65 Q CB -0.567 28.189 28.738 0.029 0.000 1.070 65 Q HN 0.552 nan 8.270 nan 0.000 0.484 66 P HA 0.110 nan 4.420 nan 0.000 0.281 66 P C -0.423 176.900 177.300 0.038 0.000 1.249 66 P CA -0.396 62.730 63.100 0.044 0.000 0.810 66 P CB 0.677 32.415 31.700 0.064 0.000 1.008 67 T N 1.202 115.774 114.554 0.030 0.000 2.906 67 T HA -0.057 4.293 4.350 -0.000 0.000 0.329 67 T C 1.097 175.814 174.700 0.028 0.000 1.091 67 T CA 0.040 62.156 62.100 0.028 0.000 1.127 67 T CB -0.142 68.743 68.868 0.028 0.000 1.035 67 T HN 0.401 nan 8.240 nan 0.000 0.547 68 D N 1.712 122.125 120.400 0.021 0.000 2.103 68 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 68 D C 2.389 178.699 176.300 0.017 0.000 0.997 68 D CA 2.164 56.173 54.000 0.016 0.000 0.833 68 D CB -0.795 40.011 40.800 0.010 0.000 0.961 68 D HN 0.827 nan 8.370 nan 0.000 0.447 69 T N -1.993 112.570 114.554 0.015 0.000 3.160 69 T HA 0.330 4.680 4.350 -0.000 0.000 0.257 69 T C 1.559 176.264 174.700 0.008 0.000 1.147 69 T CA 0.798 62.906 62.100 0.013 0.000 1.064 69 T CB 0.173 69.049 68.868 0.013 0.000 0.949 69 T HN 0.087 nan 8.240 nan 0.000 0.526 70 A N 1.425 124.254 122.820 0.014 0.000 1.924 70 A HA 0.307 4.627 4.320 -0.000 0.000 0.211 70 A C 2.432 180.024 177.584 0.012 0.000 1.198 70 A CA 0.589 52.630 52.037 0.007 0.000 0.657 70 A CB -0.528 18.482 19.000 0.017 0.000 0.852 70 A HN 0.454 nan 8.150 nan 0.000 0.454 71 R N 0.330 120.864 120.500 0.056 0.000 2.097 71 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 71 R C 2.445 178.819 176.300 0.124 0.000 1.135 71 R CA 2.015 58.199 56.100 0.141 0.000 0.934 71 R CB -0.438 29.938 30.300 0.127 0.000 0.846 71 R HN 0.542 nan 8.270 nan 0.000 0.431 72 R N 0.694 121.224 120.500 0.050 0.000 2.196 72 R HA -0.204 4.136 4.340 -0.000 0.000 0.259 72 R C 1.668 177.943 176.300 -0.042 0.000 1.154 72 R CA 2.275 58.381 56.100 0.011 0.000 0.976 72 R CB -0.583 29.708 30.300 -0.015 0.000 0.888 72 R HN 0.379 nan 8.270 nan 0.000 0.453 73 L N 0.834 121.995 121.223 -0.104 0.000 2.627 73 L HA 0.117 4.457 4.340 -0.000 0.000 0.232 73 L C 1.433 178.183 176.870 -0.200 0.000 1.150 73 L CA -0.088 54.611 54.840 -0.236 0.000 0.917 73 L CB 0.281 42.139 42.059 -0.336 0.000 1.104 73 L HN 0.236 nan 8.230 nan 0.000 0.445 74 L N -1.675 119.485 121.223 -0.104 0.000 2.653 74 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 74 L C 2.492 179.228 176.870 -0.223 0.000 1.055 74 L CA 0.079 54.790 54.840 -0.215 0.000 0.880 74 L CB -0.109 41.793 42.059 -0.262 0.000 1.195 74 L HN 0.144 nan 8.230 nan 0.000 0.492 75 R N 0.942 121.548 120.500 0.178 0.000 2.070 75 R HA -0.201 4.139 4.340 -0.000 0.000 0.233 75 R C 2.196 178.533 176.300 0.062 0.000 1.137 75 R CA 1.869 58.173 56.100 0.339 0.000 0.945 75 R CB -0.065 30.441 30.300 0.344 0.000 0.845 75 R HN 0.292 nan 8.270 nan 0.000 0.430 76 Q N -0.546 119.241 119.800 -0.021 0.000 2.435 76 Q HA 0.001 4.341 4.340 -0.000 0.000 0.207 76 Q C 0.689 176.594 176.000 -0.158 0.000 0.956 76 Q CA 0.948 56.702 55.803 -0.082 0.000 0.917 76 Q CB 0.272 28.946 28.738 -0.107 0.000 0.997 76 Q HN 0.410 nan 8.270 nan 0.000 0.497 77 A N 0.126 122.826 122.820 -0.200 0.000 2.462 77 A HA 0.408 4.728 4.320 -0.000 0.000 0.261 77 A C 0.713 178.188 177.584 -0.182 0.000 1.323 77 A CA 0.332 52.231 52.037 -0.230 0.000 0.913 77 A CB -0.399 18.431 19.000 -0.284 0.000 1.028 77 A HN 0.386 nan 8.150 nan 0.000 0.511 78 G N -1.113 107.605 108.800 -0.137 0.000 2.349 78 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.223 78 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.223 78 G C 0.246 175.037 174.900 -0.181 0.000 0.736 78 G CA 0.317 45.349 45.100 -0.113 0.000 1.073 78 G HN 0.860 nan 8.290 nan 0.000 0.308 79 V N 1.496 121.234 119.914 -0.293 0.000 3.359 79 V HA 0.246 4.366 4.120 -0.000 0.000 0.270 79 V C 1.811 177.615 176.094 -0.483 0.000 1.583 79 V CA 1.299 63.328 62.300 -0.451 0.000 1.019 79 V CB -0.141 31.278 31.823 -0.674 0.000 0.831 79 V HN 0.570 nan 8.190 nan 0.000 0.426 80 F N 0.044 119.976 119.950 -0.029 0.000 2.390 80 F HA 0.351 4.878 4.527 -0.000 0.000 0.281 80 F C 1.327 177.115 175.800 -0.020 0.000 1.016 80 F CA -0.277 57.710 58.000 -0.022 0.000 1.286 80 F CB -0.189 38.797 39.000 -0.023 0.000 1.134 80 F HN -0.168 nan 8.300 nan 0.000 0.597 81 R N 2.683 123.285 120.500 0.170 0.000 2.652 81 R HA -0.179 4.161 4.340 -0.000 0.000 0.266 81 R C 0.820 177.150 176.300 0.051 0.000 0.866 81 R CA 0.729 56.879 56.100 0.083 0.000 1.107 81 R CB 0.252 30.579 30.300 0.046 0.000 0.884 81 R HN 0.465 nan 8.270 nan 0.000 0.421 82 Q N 2.929 122.754 119.800 0.042 0.000 2.211 82 Q HA 0.041 4.381 4.340 -0.000 0.000 0.242 82 Q C 0.180 176.190 176.000 0.016 0.000 0.825 82 Q CA -0.159 55.661 55.803 0.028 0.000 0.951 82 Q CB 0.576 29.334 28.738 0.032 0.000 1.130 82 Q HN 0.746 nan 8.270 nan 0.000 0.496 83 E N 0.988 121.198 120.200 0.016 0.000 3.979 83 E HA -0.297 4.053 4.350 -0.000 0.000 0.208 83 E C 0.393 176.998 176.600 0.007 0.000 1.230 83 E CA 2.225 58.631 56.400 0.010 0.000 2.178 83 E CB -1.685 28.018 29.700 0.006 0.000 1.846 83 E HN 0.608 nan 8.360 nan 0.000 0.311 84 A N 0.000 122.824 122.820 0.006 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486