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 1dok_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQPDAINAPV TccYNFTNRK ISVQRLASYR RITSSKcPKE AVIFKTIVAK DATA SEQUENCE EIcADPKQKW VQDSMDHLDK QT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.299 176.300 -0.001 0.000 0.000 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 0 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 1 Q N 1.230 121.029 119.800 -0.001 0.000 2.191 1 Q HA -0.241 4.099 4.340 -0.000 0.000 0.220 1 Q C -0.827 175.172 176.000 -0.002 0.000 1.076 1 Q CA 3.024 58.826 55.803 -0.002 0.000 0.945 1 Q CB -1.144 27.593 28.738 -0.001 0.000 1.081 1 Q HN 0.502 nan 8.270 nan 0.000 0.460 2 P HA 0.113 nan 4.420 nan 0.000 0.275 2 P C -0.407 176.893 177.300 -0.001 0.000 1.310 2 P CA 0.317 63.416 63.100 -0.001 0.000 0.904 2 P CB 0.295 31.994 31.700 -0.001 0.000 1.381 3 D N 1.317 121.717 120.400 -0.001 0.000 2.357 3 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 3 D C 1.901 178.200 176.300 -0.001 0.000 0.973 3 D CA 1.239 55.239 54.000 -0.000 0.000 0.912 3 D CB -0.356 40.443 40.800 -0.000 0.000 0.900 3 D HN 0.224 nan 8.370 nan 0.000 0.501 4 A N 0.962 123.782 122.820 -0.001 0.000 1.972 4 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 4 A C 2.187 179.770 177.584 -0.001 0.000 1.169 4 A CA 0.620 52.656 52.037 -0.002 0.000 0.635 4 A CB -0.689 18.310 19.000 -0.003 0.000 0.810 4 A HN 0.364 nan 8.150 nan 0.000 0.446 5 I N -0.573 119.997 120.570 -0.001 0.000 2.530 5 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 5 I C 0.694 176.812 176.117 0.001 0.000 1.179 5 I CA 1.653 62.953 61.300 -0.000 0.000 1.440 5 I CB -0.236 37.764 38.000 0.000 0.000 1.087 5 I HN 0.382 nan 8.210 nan 0.000 0.440 6 N N 0.853 119.554 118.700 0.002 0.000 2.238 6 N HA 0.293 5.033 4.740 -0.000 0.000 0.222 6 N C -0.004 175.509 175.510 0.003 0.000 1.133 6 N CA -0.096 52.956 53.050 0.003 0.000 0.854 6 N CB 0.648 39.136 38.487 0.003 0.000 1.041 6 N HN 0.266 nan 8.380 nan 0.000 0.510 7 A N 1.669 124.490 122.820 0.002 0.000 2.313 7 A HA 0.415 4.735 4.320 -0.000 0.000 0.261 7 A C -1.822 175.765 177.584 0.005 0.000 1.090 7 A CA -0.952 51.086 52.037 0.002 0.000 0.807 7 A CB -0.060 18.940 19.000 0.000 0.000 1.055 7 A HN 0.059 nan 8.150 nan 0.000 0.492 8 P HA 0.413 nan 4.420 nan 0.000 0.274 8 P C -1.024 176.282 177.300 0.009 0.000 1.237 8 P CA -0.153 62.953 63.100 0.011 0.000 0.793 8 P CB 0.831 32.537 31.700 0.011 0.000 0.977 9 V N 1.030 120.953 119.914 0.015 0.000 2.604 9 V HA 0.299 4.419 4.120 -0.000 0.000 0.305 9 V C 0.340 176.442 176.094 0.014 0.000 1.043 9 V CA -0.491 61.814 62.300 0.009 0.000 0.888 9 V CB 1.807 33.634 31.823 0.007 0.000 0.995 9 V HN 0.532 nan 8.190 nan 0.000 0.429 10 T N 3.736 118.290 114.554 0.001 0.000 2.743 10 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 10 T C -0.274 174.409 174.700 -0.029 0.000 0.945 10 T CA -0.051 62.047 62.100 -0.002 0.000 1.030 10 T CB 0.346 69.208 68.868 -0.010 0.000 0.912 10 T HN 0.806 nan 8.240 nan 0.000 0.483 11 c N 2.165 120.742 118.600 -0.038 0.000 3.080 11 c HA 0.634 5.204 4.570 -0.000 0.000 0.307 11 c C -0.008 173.965 174.090 -0.194 0.000 1.311 11 c CA -0.968 55.278 56.329 -0.139 0.000 1.533 11 c CB 1.476 43.845 42.510 -0.234 0.000 1.970 11 c HN 0.855 nan 8.230 nan 0.000 0.467 12 c N 1.064 119.476 118.600 -0.314 0.000 2.303 12 c HA 0.480 5.050 4.570 -0.000 0.000 0.326 12 c C 0.349 174.126 174.090 -0.520 0.000 1.285 12 c CA -0.156 55.923 56.329 -0.416 0.000 1.675 12 c CB -0.784 41.368 42.510 -0.598 0.000 2.289 12 c HN 0.991 nan 8.230 nan 0.000 0.512 13 Y N 1.104 121.269 120.300 -0.225 0.000 2.581 13 Y HA 0.203 4.753 4.550 0.000 0.000 0.271 13 Y C 0.931 176.809 175.900 -0.036 0.000 1.100 13 Y CA 0.258 58.325 58.100 -0.056 0.000 1.281 13 Y CB 0.259 38.708 38.460 -0.019 0.000 1.237 13 Y HN 0.628 nan 8.280 nan 0.000 0.514 14 N N -0.535 118.135 118.700 -0.051 0.000 2.284 14 N HA 0.430 5.170 4.740 -0.000 0.000 0.300 14 N C -1.720 173.651 175.510 -0.232 0.000 1.047 14 N CA -0.465 52.600 53.050 0.026 0.000 0.821 14 N CB 1.426 39.953 38.487 0.068 0.000 1.337 14 N HN -0.187 nan 8.380 nan 0.000 0.482 15 F N -0.379 119.622 119.950 0.085 0.000 2.522 15 F HA 0.465 4.992 4.527 0.000 0.000 0.324 15 F C 0.995 176.868 175.800 0.121 0.000 1.077 15 F CA -0.914 57.145 58.000 0.098 0.000 0.944 15 F CB 1.748 40.799 39.000 0.085 0.000 1.175 15 F HN 0.170 nan 8.300 nan 0.000 0.468 16 T N 1.000 115.749 114.554 0.325 0.000 2.907 16 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 16 T C 0.685 175.571 174.700 0.309 0.000 1.017 16 T CA -0.233 62.026 62.100 0.265 0.000 1.118 16 T CB 0.234 69.256 68.868 0.257 0.000 0.948 16 T HN 0.571 nan 8.240 nan 0.000 0.531 17 N N 2.784 121.605 118.700 0.202 0.000 2.205 17 N HA 0.096 4.836 4.740 -0.000 0.000 0.201 17 N C 0.277 175.847 175.510 0.100 0.000 1.128 17 N CA -0.021 53.140 53.050 0.184 0.000 0.867 17 N CB 0.385 38.946 38.487 0.124 0.000 0.996 17 N HN 0.560 nan 8.380 nan 0.000 0.503 18 R N 1.845 122.358 120.500 0.020 0.000 2.294 18 R HA 0.169 4.509 4.340 -0.000 0.000 0.319 18 R C 0.155 176.185 176.300 -0.451 0.000 0.984 18 R CA -0.543 55.466 56.100 -0.151 0.000 0.861 18 R CB 1.105 31.337 30.300 -0.113 0.000 1.104 18 R HN -0.133 nan 8.270 nan 0.000 0.451 19 K N 4.634 124.558 120.400 -0.795 0.000 2.485 19 K HA 0.029 4.348 4.320 -0.000 0.000 0.277 19 K C -0.788 175.178 176.600 -1.057 0.000 0.990 19 K CA 0.230 55.515 56.287 -1.670 0.000 0.994 19 K CB 0.467 32.249 32.500 -1.197 0.000 0.906 19 K HN 0.544 nan 8.250 nan 0.000 0.488 20 I N 2.755 122.622 120.570 -1.171 0.000 2.406 20 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 20 I C 0.166 176.074 176.117 -0.349 0.000 0.999 20 I CA -0.755 60.245 61.300 -0.501 0.000 1.124 20 I CB 1.829 39.660 38.000 -0.281 0.000 1.289 20 I HN 0.612 nan 8.210 nan 0.000 0.441 21 S N 3.985 119.540 115.700 -0.241 0.000 2.552 21 S HA 0.016 4.486 4.470 -0.000 0.000 0.289 21 S C 1.089 175.598 174.600 -0.153 0.000 1.304 21 S CA -0.274 57.821 58.200 -0.175 0.000 1.063 21 S CB 0.950 64.069 63.200 -0.135 0.000 0.848 21 S HN 0.512 nan 8.310 nan 0.000 0.499 22 V N 4.300 124.117 119.914 -0.162 0.000 3.078 22 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 22 V C 2.151 178.174 176.094 -0.118 0.000 1.122 22 V CA 1.807 64.000 62.300 -0.180 0.000 1.141 22 V CB -0.452 31.155 31.823 -0.360 0.000 0.735 22 V HN 0.899 nan 8.190 nan 0.000 0.498 23 Q N -0.617 119.126 119.800 -0.096 0.000 2.425 23 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 23 Q C 2.047 178.039 176.000 -0.014 0.000 0.933 23 Q CA 0.630 56.415 55.803 -0.030 0.000 0.939 23 Q CB 0.058 28.777 28.738 -0.031 0.000 1.044 23 Q HN 0.427 nan 8.270 nan 0.000 0.513 24 R N -0.745 119.733 120.500 -0.038 0.000 2.276 24 R HA 0.189 4.529 4.340 -0.000 0.000 0.196 24 R C -0.082 176.216 176.300 -0.003 0.000 0.961 24 R CA 0.161 56.245 56.100 -0.026 0.000 1.024 24 R CB 0.229 30.498 30.300 -0.051 0.000 0.940 24 R HN 0.204 nan 8.270 nan 0.000 0.480 25 L N -0.136 121.086 121.223 -0.001 0.000 2.307 25 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 25 L C 1.135 178.069 176.870 0.106 0.000 1.051 25 L CA -0.392 54.473 54.840 0.043 0.000 0.804 25 L CB 1.687 43.731 42.059 -0.025 0.000 1.197 25 L HN -0.083 nan 8.230 nan 0.000 0.431 26 A N 1.891 124.791 122.820 0.133 0.000 1.963 26 A HA 0.358 4.678 4.320 -0.000 0.000 0.207 26 A C 0.753 178.434 177.584 0.162 0.000 1.243 26 A CA 0.900 53.013 52.037 0.126 0.000 0.728 26 A CB 0.201 19.258 19.000 0.094 0.000 0.895 26 A HN 0.759 nan 8.150 nan 0.000 0.467 27 S N -2.796 113.037 115.700 0.222 0.000 2.669 27 S HA 0.607 5.077 4.470 -0.000 0.000 0.266 27 S C -0.903 173.912 174.600 0.359 0.000 1.149 27 S CA -0.149 58.193 58.200 0.237 0.000 0.842 27 S CB 0.511 63.763 63.200 0.087 0.000 1.160 27 S HN 1.518 nan 8.310 nan 0.000 0.487 28 Y N -1.090 119.275 120.300 0.108 0.000 2.689 28 Y HA 0.867 5.416 4.550 -0.000 0.000 0.333 28 Y C -1.283 174.589 175.900 -0.046 0.000 1.208 28 Y CA -1.172 56.940 58.100 0.020 0.000 1.055 28 Y CB 0.789 39.215 38.460 -0.057 0.000 1.304 28 Y HN 1.177 nan 8.280 nan 0.000 0.455 29 R N 1.284 121.742 120.500 -0.070 0.000 2.584 29 R HA 0.734 5.074 4.340 -0.000 0.000 0.276 29 R C -1.796 174.512 176.300 0.014 0.000 1.046 29 R CA -1.106 54.907 56.100 -0.145 0.000 0.906 29 R CB 2.175 32.400 30.300 -0.125 0.000 1.215 29 R HN 0.795 nan 8.270 nan 0.000 0.449 30 R N 3.033 123.556 120.500 0.037 0.000 2.349 30 R HA 0.394 4.734 4.340 -0.000 0.000 0.299 30 R C -0.521 175.768 176.300 -0.018 0.000 1.027 30 R CA -0.451 55.664 56.100 0.026 0.000 0.958 30 R CB 0.837 31.173 30.300 0.059 0.000 1.047 30 R HN 0.741 nan 8.270 nan 0.000 0.468 31 I N 4.504 125.056 120.570 -0.030 0.000 2.533 31 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 31 I C 0.987 177.087 176.117 -0.027 0.000 1.109 31 I CA 0.224 61.503 61.300 -0.035 0.000 1.412 31 I CB 1.337 39.310 38.000 -0.044 0.000 1.396 31 I HN 0.894 nan 8.210 nan 0.000 0.543 32 T N 0.030 114.568 114.554 -0.027 0.000 2.985 32 T HA 0.035 4.385 4.350 -0.000 0.000 0.254 32 T C 0.852 175.540 174.700 -0.021 0.000 1.021 32 T CA -0.274 61.812 62.100 -0.022 0.000 0.957 32 T CB 0.242 69.098 68.868 -0.020 0.000 1.047 32 T HN 0.464 nan 8.240 nan 0.000 0.511 33 S N 2.342 118.028 115.700 -0.024 0.000 2.533 33 S HA 0.219 4.689 4.470 -0.000 0.000 0.282 33 S C 1.595 176.182 174.600 -0.020 0.000 1.304 33 S CA 0.064 58.252 58.200 -0.020 0.000 1.063 33 S CB 0.587 63.775 63.200 -0.020 0.000 0.881 33 S HN 0.571 nan 8.310 nan 0.000 0.493 34 S N 4.182 119.873 115.700 -0.015 0.000 2.515 34 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 34 S C 1.423 176.016 174.600 -0.011 0.000 0.987 34 S CA 0.330 58.523 58.200 -0.013 0.000 0.936 34 S CB -0.214 62.981 63.200 -0.009 0.000 0.766 34 S HN 0.702 nan 8.310 nan 0.000 0.528 35 K N 0.890 121.284 120.400 -0.009 0.000 2.211 35 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 35 K C 0.560 177.154 176.600 -0.009 0.000 1.050 35 K CA 0.171 56.457 56.287 -0.002 0.000 0.945 35 K CB -0.727 31.774 32.500 0.003 0.000 0.732 35 K HN 0.450 nan 8.250 nan 0.000 0.451 36 c N 2.322 120.901 118.600 -0.034 0.000 2.644 36 c HA 0.096 4.666 4.570 -0.000 0.000 0.417 36 c C -0.640 173.406 174.090 -0.074 0.000 1.304 36 c CA -1.424 54.856 56.329 -0.081 0.000 2.035 36 c CB 0.852 43.298 42.510 -0.107 0.000 2.673 36 c HN 0.430 nan 8.230 nan 0.000 0.602 37 P HA -0.117 nan 4.420 nan 0.000 0.219 37 P C -0.062 177.220 177.300 -0.031 0.000 1.146 37 P CA 1.616 64.686 63.100 -0.050 0.000 0.808 37 P CB 0.171 31.846 31.700 -0.042 0.000 0.779 38 K N -2.257 118.121 120.400 -0.037 0.000 2.579 38 K HA 0.363 4.683 4.320 -0.000 0.000 0.284 38 K C -0.673 175.940 176.600 0.022 0.000 0.990 38 K CA -1.001 55.287 56.287 0.001 0.000 0.880 38 K CB 1.132 33.645 32.500 0.020 0.000 1.488 38 K HN -0.384 nan 8.250 nan 0.000 0.425 39 E N 0.384 120.581 120.200 -0.004 0.000 2.442 39 E HA 0.334 4.684 4.350 -0.000 0.000 0.262 39 E C -0.557 176.080 176.600 0.063 0.000 1.004 39 E CA 0.443 56.838 56.400 -0.008 0.000 0.928 39 E CB 1.255 30.926 29.700 -0.047 0.000 0.937 39 E HN 0.717 nan 8.360 nan 0.000 0.446 40 A N 1.904 124.763 122.820 0.064 0.000 2.599 40 A HA 0.507 4.827 4.320 -0.000 0.000 0.294 40 A C -1.394 176.188 177.584 -0.004 0.000 1.055 40 A CA -0.662 51.471 52.037 0.160 0.000 0.683 40 A CB 1.344 20.456 19.000 0.186 0.000 1.278 40 A HN 0.241 nan 8.150 nan 0.000 0.412 41 V N 1.958 121.828 119.914 -0.073 0.000 2.540 41 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 41 V C -0.578 175.344 176.094 -0.286 0.000 1.035 41 V CA -0.255 61.894 62.300 -0.252 0.000 0.873 41 V CB 1.669 33.159 31.823 -0.555 0.000 0.992 41 V HN 0.687 nan 8.190 nan 0.000 0.428 42 I N 5.235 125.679 120.570 -0.209 0.000 2.307 42 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 42 I C -0.703 175.371 176.117 -0.072 0.000 1.021 42 I CA -0.085 61.150 61.300 -0.108 0.000 1.224 42 I CB 0.661 38.632 38.000 -0.048 0.000 1.376 42 I HN 0.379 nan 8.210 nan 0.000 0.470 43 F N 5.525 125.542 119.950 0.111 0.000 2.379 43 F HA 0.408 4.935 4.527 -0.000 0.000 0.332 43 F C 0.553 176.417 175.800 0.107 0.000 1.096 43 F CA -0.546 57.541 58.000 0.145 0.000 1.105 43 F CB 1.085 40.175 39.000 0.150 0.000 1.189 43 F HN 0.320 nan 8.300 nan 0.000 0.515 44 K N 1.852 122.443 120.400 0.318 0.000 2.274 44 K HA 0.412 4.732 4.320 -0.000 0.000 0.262 44 K C -0.369 176.337 176.600 0.176 0.000 0.961 44 K CA -0.531 55.868 56.287 0.186 0.000 0.833 44 K CB 1.078 33.654 32.500 0.126 0.000 1.102 44 K HN 0.816 nan 8.250 nan 0.000 0.436 45 T N 1.061 115.692 114.554 0.128 0.000 2.824 45 T HA 0.187 4.537 4.350 -0.000 0.000 0.277 45 T C 1.660 176.401 174.700 0.068 0.000 0.975 45 T CA -0.910 61.243 62.100 0.088 0.000 0.966 45 T CB 0.491 69.397 68.868 0.062 0.000 1.054 45 T HN 0.426 nan 8.240 nan 0.000 0.533 46 I N 1.159 121.759 120.570 0.050 0.000 2.423 46 I HA -0.105 4.065 4.170 -0.000 0.000 0.254 46 I C 2.341 178.479 176.117 0.035 0.000 1.151 46 I CA 1.289 62.614 61.300 0.041 0.000 1.421 46 I CB -1.524 36.494 38.000 0.030 0.000 1.079 46 I HN 0.739 nan 8.210 nan 0.000 0.431 47 V N -1.052 118.881 119.914 0.032 0.000 3.577 47 V HA 0.593 4.713 4.120 -0.000 0.000 0.294 47 V C 1.231 177.344 176.094 0.030 0.000 1.317 47 V CA 0.054 62.370 62.300 0.027 0.000 1.169 47 V CB -0.824 31.011 31.823 0.020 0.000 1.011 47 V HN 0.431 nan 8.190 nan 0.000 0.426 48 A N 0.304 123.148 122.820 0.039 0.000 3.002 48 A HA -0.196 4.124 4.320 -0.000 0.000 0.272 48 A C 0.416 178.025 177.584 0.042 0.000 1.421 48 A CA 1.386 53.448 52.037 0.041 0.000 0.766 48 A CB -2.374 16.644 19.000 0.031 0.000 1.034 48 A HN 1.136 nan 8.150 nan 0.000 0.541 49 K N -0.267 120.163 120.400 0.050 0.000 2.221 49 K HA 0.779 5.099 4.320 -0.000 0.000 0.243 49 K C -0.411 176.232 176.600 0.071 0.000 0.968 49 K CA -0.811 55.506 56.287 0.050 0.000 0.846 49 K CB 1.784 34.310 32.500 0.044 0.000 1.141 49 K HN 0.341 nan 8.250 nan 0.000 0.434 50 E N 1.868 122.107 120.200 0.065 0.000 2.183 50 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 50 E C -0.823 175.828 176.600 0.085 0.000 0.919 50 E CA -1.056 55.393 56.400 0.082 0.000 0.781 50 E CB 1.622 31.354 29.700 0.052 0.000 1.140 50 E HN 0.601 nan 8.360 nan 0.000 0.402 51 I N -1.261 119.390 120.570 0.134 0.000 2.569 51 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 51 I C -0.814 175.391 176.117 0.147 0.000 1.088 51 I CA -0.825 60.557 61.300 0.137 0.000 1.047 51 I CB 1.221 39.328 38.000 0.178 0.000 1.237 51 I HN 0.373 nan 8.210 nan 0.000 0.421 52 c N 5.348 123.968 118.600 0.033 0.000 2.514 52 c HA 0.874 5.444 4.570 -0.000 0.000 0.392 52 c C 0.842 174.996 174.090 0.107 0.000 1.294 52 c CA 0.146 56.425 56.329 -0.083 0.000 1.957 52 c CB -0.554 41.708 42.510 -0.413 0.000 2.541 52 c HN 0.979 nan 8.230 nan 0.000 0.569 53 A N 2.503 125.445 122.820 0.205 0.000 2.469 53 A HA 0.667 4.987 4.320 -0.000 0.000 0.299 53 A C -1.031 176.771 177.584 0.363 0.000 1.098 53 A CA -0.339 51.915 52.037 0.361 0.000 0.737 53 A CB 0.960 20.145 19.000 0.308 0.000 1.312 53 A HN 0.747 nan 8.150 nan 0.000 0.414 54 D N 1.644 122.143 120.400 0.165 0.000 2.359 54 D HA 0.339 4.979 4.640 -0.000 0.000 0.230 54 D C -1.602 174.574 176.300 -0.206 0.000 1.118 54 D CA -1.794 52.123 54.000 -0.139 0.000 0.844 54 D CB 1.430 42.040 40.800 -0.316 0.000 1.059 54 D HN 0.184 nan 8.370 nan 0.000 0.493 55 P HA -0.087 nan 4.420 nan 0.000 0.236 55 P C 0.681 177.876 177.300 -0.174 0.000 1.172 55 P CA 0.574 63.556 63.100 -0.198 0.000 0.759 55 P CB 0.426 32.034 31.700 -0.153 0.000 0.843 56 K N -0.454 119.846 120.400 -0.167 0.000 2.296 56 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 56 K C 1.067 177.598 176.600 -0.114 0.000 1.048 56 K CA 0.422 56.632 56.287 -0.128 0.000 0.966 56 K CB -0.001 32.423 32.500 -0.125 0.000 0.754 56 K HN 0.392 nan 8.250 nan 0.000 0.466 57 Q N 1.284 120.994 119.800 -0.150 0.000 2.286 57 Q HA 0.047 4.387 4.340 -0.000 0.000 0.257 57 Q C 0.740 176.649 176.000 -0.151 0.000 0.941 57 Q CA -0.045 55.694 55.803 -0.107 0.000 0.912 57 Q CB 1.525 30.215 28.738 -0.080 0.000 1.192 57 Q HN 0.050 nan 8.270 nan 0.000 0.410 58 K N 3.964 124.347 120.400 -0.028 0.000 2.059 58 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 58 K C 1.743 178.351 176.600 0.014 0.000 1.050 58 K CA 2.072 58.358 56.287 -0.002 0.000 0.927 58 K CB -0.143 32.389 32.500 0.053 0.000 0.714 58 K HN 0.885 nan 8.250 nan 0.000 0.447 59 W N 0.852 122.155 121.300 0.006 0.000 2.331 59 W HA -0.185 4.475 4.660 -0.000 0.000 0.291 59 W C 1.319 177.856 176.519 0.030 0.000 1.214 59 W CA 0.762 58.107 57.345 -0.000 0.000 1.228 59 W CB -1.001 28.450 29.460 -0.015 0.000 1.135 59 W HN -0.087 nan 8.180 nan 0.000 0.537 60 V N 2.269 121.728 119.914 -0.758 0.000 2.307 60 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 60 V C 2.810 178.763 176.094 -0.235 0.000 1.045 60 V CA 2.662 64.579 62.300 -0.638 0.000 1.024 60 V CB -1.101 30.292 31.823 -0.717 0.000 0.651 60 V HN 0.172 nan 8.190 nan 0.000 0.449 61 Q N -0.167 119.515 119.800 -0.197 0.000 2.061 61 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 61 Q C 2.070 178.034 176.000 -0.060 0.000 0.984 61 Q CA 1.892 57.622 55.803 -0.122 0.000 0.846 61 Q CB -0.319 28.367 28.738 -0.087 0.000 0.902 61 Q HN 0.603 nan 8.270 nan 0.000 0.421 62 D N 0.151 120.543 120.400 -0.013 0.000 2.117 62 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 62 D C 2.061 178.399 176.300 0.063 0.000 0.987 62 D CA 1.290 55.312 54.000 0.038 0.000 0.829 62 D CB -0.222 40.618 40.800 0.067 0.000 0.961 62 D HN 0.088 nan 8.370 nan 0.000 0.460 63 S N 0.386 116.126 115.700 0.066 0.000 2.383 63 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 63 S C 2.078 176.730 174.600 0.086 0.000 1.030 63 S CA 0.882 59.139 58.200 0.096 0.000 1.002 63 S CB -0.134 63.109 63.200 0.071 0.000 0.829 63 S HN 0.287 nan 8.310 nan 0.000 0.467 64 M N 1.080 120.630 119.600 -0.083 0.000 2.132 64 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 64 M C 1.686 177.955 176.300 -0.052 0.000 1.065 64 M CA 1.216 56.295 55.300 -0.367 0.000 1.122 64 M CB -0.540 31.706 32.600 -0.589 0.000 1.365 64 M HN 0.138 nan 8.290 nan 0.000 0.411 65 D N -0.606 119.796 120.400 0.003 0.000 2.123 65 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 65 D C 1.745 178.104 176.300 0.098 0.000 0.992 65 D CA 1.494 55.527 54.000 0.054 0.000 0.833 65 D CB -0.443 40.383 40.800 0.044 0.000 0.954 65 D HN 0.470 nan 8.370 nan 0.000 0.455 66 H N 0.014 119.108 119.070 0.041 0.000 2.293 66 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 66 H C 1.882 177.261 175.328 0.084 0.000 1.082 66 H CA 1.268 57.348 56.048 0.054 0.000 1.308 66 H CB -0.263 29.527 29.762 0.047 0.000 1.375 66 H HN -0.038 nan 8.280 nan 0.000 0.495 67 L N 0.788 122.122 121.223 0.186 0.000 2.191 67 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 67 L C 1.844 178.806 176.870 0.154 0.000 1.103 67 L CA 1.476 56.433 54.840 0.194 0.000 0.769 67 L CB -0.661 41.636 42.059 0.395 0.000 0.908 67 L HN 0.381 nan 8.230 nan 0.000 0.438 68 D N 0.032 120.529 120.400 0.162 0.000 2.144 68 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 68 D C 2.095 178.417 176.300 0.036 0.000 0.978 68 D CA 1.102 55.176 54.000 0.123 0.000 0.833 68 D CB 0.019 40.895 40.800 0.127 0.000 0.961 68 D HN 0.490 nan 8.370 nan 0.000 0.470 69 K N 0.648 121.040 120.400 -0.012 0.000 2.305 69 K HA -0.041 4.279 4.320 -0.000 0.000 0.199 69 K C 1.093 177.652 176.600 -0.068 0.000 1.047 69 K CA 0.006 56.269 56.287 -0.040 0.000 0.976 69 K CB -0.119 32.352 32.500 -0.049 0.000 0.765 69 K HN 0.058 nan 8.250 nan 0.000 0.474 70 Q N 2.968 122.704 119.800 -0.106 0.000 2.262 70 Q HA -0.015 4.325 4.340 -0.000 0.000 0.272 70 Q C -0.122 175.859 176.000 -0.031 0.000 1.076 70 Q CA -0.060 55.686 55.803 -0.095 0.000 0.905 70 Q CB 0.726 29.397 28.738 -0.111 0.000 1.182 70 Q HN 0.180 nan 8.270 nan 0.000 0.390 71 T N 0.000 114.540 114.554 -0.023 0.000 3.816 71 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 71 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 71 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 71 T HN 0.000 nan 8.240 nan 0.000 0.658