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 2vpf_1_B DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.409 56.400 0.014 0.000 0.976 13 E CB 0.000 29.708 29.700 0.013 0.000 0.812 14 V N 2.100 122.027 119.914 0.021 0.000 2.530 14 V HA 0.376 4.454 4.120 -0.071 0.000 0.282 14 V C 1.068 177.182 176.094 0.033 0.000 1.048 14 V CA -0.710 61.606 62.300 0.027 0.000 0.997 14 V CB 1.511 33.351 31.823 0.028 0.000 0.987 14 V HN 0.709 nan 8.190 nan 0.000 0.477 15 V N 6.105 126.041 119.914 0.036 0.000 2.521 15 V HA 0.158 4.235 4.120 -0.071 0.000 0.286 15 V C 0.531 176.659 176.094 0.057 0.000 1.034 15 V CA -0.719 61.604 62.300 0.039 0.000 1.045 15 V CB 0.418 32.262 31.823 0.036 0.000 0.974 15 V HN 0.732 nan 8.190 nan 0.000 0.480 16 K N 3.455 123.889 120.400 0.057 0.000 2.295 16 K HA 0.171 4.448 4.320 -0.071 0.000 0.270 16 K C 0.632 177.303 176.600 0.119 0.000 1.011 16 K CA -0.615 55.725 56.287 0.089 0.000 0.953 16 K CB 0.147 32.692 32.500 0.076 0.000 0.956 16 K HN 0.550 nan 8.250 nan 0.000 0.477 17 F N 2.531 122.493 119.950 0.020 0.000 2.087 17 F HA -0.303 4.184 4.527 -0.067 0.000 0.299 17 F C 2.058 177.892 175.800 0.057 0.000 1.100 17 F CA 2.073 60.087 58.000 0.024 0.000 1.226 17 F CB -0.120 38.870 39.000 -0.018 0.000 0.983 17 F HN 0.640 nan 8.300 nan 0.000 0.479 18 M N -0.092 119.492 119.600 -0.026 0.000 2.213 18 M HA -0.202 4.235 4.480 -0.071 0.000 0.263 18 M C 1.526 177.782 176.300 -0.073 0.000 1.062 18 M CA 2.128 57.373 55.300 -0.092 0.000 1.105 18 M CB -0.421 32.204 32.600 0.042 0.000 1.385 18 M HN 0.108 nan 8.290 nan 0.000 0.417 19 D N -0.196 120.182 120.400 -0.036 0.000 2.103 19 D HA -0.105 4.493 4.640 -0.071 0.000 0.199 19 D C 2.104 178.380 176.300 -0.040 0.000 0.978 19 D CA 1.416 55.399 54.000 -0.029 0.000 0.829 19 D CB -0.330 40.467 40.800 -0.004 0.000 0.981 19 D HN 0.311 nan 8.370 nan 0.000 0.464 20 V N 0.908 120.798 119.914 -0.039 0.000 2.358 20 V HA -0.258 3.820 4.120 -0.071 0.000 0.246 20 V C 2.289 178.359 176.094 -0.040 0.000 1.047 20 V CA 1.246 63.532 62.300 -0.023 0.000 1.035 20 V CB -0.727 31.102 31.823 0.010 0.000 0.658 20 V HN 0.114 nan 8.190 nan 0.000 0.452 21 Y N 1.094 121.208 120.300 -0.310 0.000 2.165 21 Y HA -0.273 4.237 4.550 -0.067 0.000 0.286 21 Y C 2.648 178.453 175.900 -0.159 0.000 1.155 21 Y CA 1.996 59.903 58.100 -0.321 0.000 1.164 21 Y CB -0.348 37.720 38.460 -0.654 0.000 0.978 21 Y HN 0.304 nan 8.280 nan 0.000 0.513 22 Q N -0.602 119.108 119.800 -0.151 0.000 2.083 22 Q HA -0.139 4.158 4.340 -0.071 0.000 0.198 22 Q C 2.307 178.219 176.000 -0.147 0.000 0.969 22 Q CA 1.327 57.016 55.803 -0.191 0.000 0.838 22 Q CB -0.132 28.526 28.738 -0.133 0.000 0.900 22 Q HN 0.442 nan 8.270 nan 0.000 0.436 23 R N 0.145 120.588 120.500 -0.094 0.000 2.189 23 R HA -0.065 4.233 4.340 -0.071 0.000 0.223 23 R C 2.389 178.698 176.300 0.016 0.000 1.092 23 R CA 1.428 57.489 56.100 -0.066 0.000 0.989 23 R CB -0.083 30.203 30.300 -0.024 0.000 0.876 23 R HN 0.229 nan 8.270 nan 0.000 0.457 24 S N -0.841 114.871 115.700 0.021 0.000 2.501 24 S HA -0.053 4.375 4.470 -0.071 0.000 0.220 24 S C 0.569 175.228 174.600 0.099 0.000 0.997 24 S CA -0.383 57.859 58.200 0.072 0.000 0.919 24 S CB -0.174 63.051 63.200 0.042 0.000 0.778 24 S HN 0.266 nan 8.310 nan 0.000 0.523 25 Y N 2.640 122.901 120.300 -0.065 0.000 2.544 25 Y HA 0.232 4.742 4.550 -0.065 0.000 0.330 25 Y C 0.877 176.832 175.900 0.093 0.000 1.136 25 Y CA -1.037 57.016 58.100 -0.078 0.000 1.417 25 Y CB 0.053 38.371 38.460 -0.237 0.000 1.229 25 Y HN 0.387 nan 8.280 nan 0.000 0.532 26 c N 9.938 128.264 118.600 -0.457 0.000 1.132 26 c HA -0.072 4.455 4.570 -0.071 0.000 0.496 26 c C -0.218 173.918 174.090 0.076 0.000 1.375 26 c CA 1.145 57.315 56.329 -0.264 0.000 1.800 26 c CB -2.563 39.637 42.510 -0.518 0.000 3.260 26 c HN 0.992 nan 8.230 nan 0.000 0.578 27 H N 3.164 122.204 119.070 -0.049 0.000 2.935 27 H HA 0.473 5.004 4.556 -0.042 0.000 0.297 27 H C -3.459 171.872 175.328 0.005 0.000 1.423 27 H CA -1.889 54.160 56.048 0.002 0.000 1.161 27 H CB 0.530 30.305 29.762 0.023 0.000 1.841 27 H HN 0.246 nan 8.280 nan 0.000 0.506 28 P HA 0.323 nan 4.420 nan 0.000 0.276 28 P C -0.346 176.858 177.300 -0.159 0.000 1.235 28 P CA -0.043 63.019 63.100 -0.062 0.000 0.772 28 P CB 0.634 32.361 31.700 0.046 0.000 0.871 29 I N 0.737 121.187 120.570 -0.200 0.000 2.730 29 I HA 0.330 4.458 4.170 -0.071 0.000 0.298 29 I C -0.187 175.870 176.117 -0.100 0.000 1.089 29 I CA -1.253 59.953 61.300 -0.156 0.000 1.041 29 I CB 2.042 39.897 38.000 -0.242 0.000 1.235 29 I HN 0.191 nan 8.210 nan 0.000 0.423 30 E N 4.258 124.421 120.200 -0.062 0.000 2.415 30 E HA 0.181 4.488 4.350 -0.071 0.000 0.260 30 E C -1.262 175.291 176.600 -0.079 0.000 1.016 30 E CA 0.269 56.629 56.400 -0.066 0.000 0.924 30 E CB 0.544 30.218 29.700 -0.044 0.000 0.961 30 E HN 0.619 nan 8.360 nan 0.000 0.459 31 T N 5.358 119.852 114.554 -0.100 0.000 2.881 31 T HA 0.323 4.631 4.350 -0.071 0.000 0.290 31 T C -0.413 174.219 174.700 -0.113 0.000 1.000 31 T CA -0.675 61.361 62.100 -0.106 0.000 0.978 31 T CB 0.658 69.449 68.868 -0.129 0.000 0.997 31 T HN 0.384 nan 8.240 nan 0.000 0.443 32 L N 3.240 124.407 121.223 -0.094 0.000 2.261 32 L HA 0.563 4.860 4.340 -0.071 0.000 0.289 32 L C -0.417 176.390 176.870 -0.105 0.000 1.059 32 L CA -0.760 54.020 54.840 -0.099 0.000 0.816 32 L CB 0.655 42.672 42.059 -0.070 0.000 1.191 32 L HN 0.322 nan 8.230 nan 0.000 0.431 33 V N 2.157 121.983 119.914 -0.146 0.000 2.417 33 V HA 0.164 4.241 4.120 -0.071 0.000 0.291 33 V C -0.189 175.827 176.094 -0.129 0.000 1.024 33 V CA -0.734 61.480 62.300 -0.144 0.000 0.861 33 V CB 2.033 33.737 31.823 -0.198 0.000 0.985 33 V HN 0.665 nan 8.190 nan 0.000 0.436 34 D N 2.961 123.328 120.400 -0.055 0.000 2.383 34 D HA 0.196 4.793 4.640 -0.071 0.000 0.252 34 D C 1.086 177.406 176.300 0.032 0.000 1.166 34 D CA 0.079 54.086 54.000 0.013 0.000 0.879 34 D CB 0.895 41.739 40.800 0.074 0.000 1.164 34 D HN 0.463 nan 8.370 nan 0.000 0.462 35 I N 3.192 123.799 120.570 0.062 0.000 2.226 35 I HA -0.185 3.942 4.170 -0.071 0.000 0.245 35 I C 1.839 178.102 176.117 0.243 0.000 1.100 35 I CA 0.612 61.975 61.300 0.104 0.000 1.374 35 I CB -0.290 37.672 38.000 -0.064 0.000 1.057 35 I HN 0.544 nan 8.210 nan 0.000 0.413 36 F N 1.674 121.749 119.950 0.207 0.000 2.269 36 F HA -0.246 4.236 4.527 -0.074 0.000 0.301 36 F C 2.571 178.468 175.800 0.162 0.000 1.082 36 F CA 1.746 59.904 58.000 0.263 0.000 1.360 36 F CB -0.390 38.766 39.000 0.260 0.000 1.041 36 F HN 0.109 nan 8.300 nan 0.000 0.512 37 Q N -0.036 119.780 119.800 0.027 0.000 2.172 37 Q HA -0.156 4.142 4.340 -0.071 0.000 0.200 37 Q C 1.830 177.753 176.000 -0.128 0.000 0.964 37 Q CA 1.471 57.211 55.803 -0.104 0.000 0.855 37 Q CB -0.221 28.503 28.738 -0.024 0.000 0.918 37 Q HN 0.383 nan 8.270 nan 0.000 0.444 38 E N -0.196 119.959 120.200 -0.074 0.000 2.107 38 E HA -0.102 4.206 4.350 -0.071 0.000 0.191 38 E C -0.117 176.263 176.600 -0.366 0.000 0.982 38 E CA 0.838 57.128 56.400 -0.184 0.000 0.809 38 E CB 0.241 29.912 29.700 -0.049 0.000 0.756 38 E HN 0.417 nan 8.360 nan 0.000 0.459 39 Y N 0.491 120.770 120.300 -0.035 0.000 2.658 39 Y HA 0.207 4.715 4.550 -0.069 0.000 0.362 39 Y C -1.713 174.134 175.900 -0.088 0.000 1.017 39 Y CA -2.113 55.969 58.100 -0.029 0.000 1.134 39 Y CB 1.231 39.702 38.460 0.019 0.000 1.144 39 Y HN -0.012 nan 8.280 nan 0.000 0.655 40 P HA -0.082 nan 4.420 nan 0.000 0.234 40 P C 0.282 177.530 177.300 -0.087 0.000 1.167 40 P CA 1.161 64.022 63.100 -0.398 0.000 0.763 40 P CB 0.520 32.000 31.700 -0.366 0.000 0.835 41 D N -0.076 120.383 120.400 0.099 0.000 2.349 41 D HA -0.029 4.568 4.640 -0.071 0.000 0.215 41 D C 0.796 177.261 176.300 0.275 0.000 1.016 41 D CA 0.583 54.686 54.000 0.172 0.000 0.870 41 D CB -0.063 40.821 40.800 0.139 0.000 0.917 41 D HN 0.215 nan 8.370 nan 0.000 0.524 42 E N 1.635 122.077 120.200 0.403 0.000 2.351 42 E HA -0.007 4.301 4.350 -0.071 0.000 0.236 42 E C 1.854 178.723 176.600 0.449 0.000 1.341 42 E CA -0.178 56.504 56.400 0.470 0.000 1.579 42 E CB 0.004 30.089 29.700 0.641 0.000 1.393 42 E HN 0.351 nan 8.360 nan 0.000 0.438 43 I N -1.761 119.031 120.570 0.369 0.000 2.567 43 I HA -0.144 3.983 4.170 -0.071 0.000 0.257 43 I C 1.280 177.379 176.117 -0.031 0.000 1.184 43 I CA 1.378 62.777 61.300 0.165 0.000 1.451 43 I CB -0.327 37.773 38.000 0.167 0.000 1.089 43 I HN -0.087 nan 8.210 nan 0.000 0.441 44 E N 0.411 120.589 120.200 -0.037 0.000 2.427 44 E HA 0.036 4.344 4.350 -0.071 0.000 0.196 44 E C -0.375 175.877 176.600 -0.580 0.000 1.028 44 E CA 0.329 56.546 56.400 -0.305 0.000 0.864 44 E CB -0.037 29.440 29.700 -0.372 0.000 0.813 44 E HN 0.621 nan 8.360 nan 0.000 0.514 45 Y N -0.958 119.204 120.300 -0.229 0.000 2.562 45 Y HA 0.466 4.973 4.550 -0.072 0.000 0.343 45 Y C 0.298 175.861 175.900 -0.563 0.000 1.025 45 Y CA -0.909 56.954 58.100 -0.395 0.000 1.082 45 Y CB 1.399 39.552 38.460 -0.511 0.000 1.264 45 Y HN -0.279 nan 8.280 nan 0.000 0.478 46 I N 2.359 122.720 120.570 -0.348 0.000 2.392 46 I HA 0.296 4.423 4.170 -0.071 0.000 0.295 46 I C -1.100 174.762 176.117 -0.425 0.000 0.985 46 I CA -0.487 60.606 61.300 -0.345 0.000 1.221 46 I CB 0.825 38.715 38.000 -0.185 0.000 1.366 46 I HN 0.336 nan 8.210 nan 0.000 0.467 47 F N 4.991 124.962 119.950 0.035 0.000 2.422 47 F HA 0.520 5.006 4.527 -0.068 0.000 0.333 47 F C 0.253 176.060 175.800 0.011 0.000 1.095 47 F CA -0.678 57.339 58.000 0.028 0.000 1.038 47 F CB 1.201 40.243 39.000 0.070 0.000 1.156 47 F HN 0.261 nan 8.300 nan 0.000 0.483 48 K N 4.947 125.458 120.400 0.185 0.000 2.471 48 K HA 0.439 4.716 4.320 -0.071 0.000 0.252 48 K C -2.865 173.789 176.600 0.090 0.000 0.938 48 K CA -2.129 54.219 56.287 0.102 0.000 0.796 48 K CB 1.859 34.385 32.500 0.044 0.000 1.161 48 K HN 0.241 nan 8.250 nan 0.000 0.425 49 P HA -0.037 nan 4.420 nan 0.000 0.270 49 P C 0.185 177.544 177.300 0.097 0.000 1.223 49 P CA -0.065 63.071 63.100 0.059 0.000 0.785 49 P CB 1.021 32.736 31.700 0.025 0.000 0.923 50 S N -0.335 115.421 115.700 0.093 0.000 2.522 50 S HA 0.042 4.469 4.470 -0.071 0.000 0.227 50 S C 1.026 175.678 174.600 0.086 0.000 0.986 50 S CA 0.061 58.344 58.200 0.137 0.000 0.929 50 S CB -1.180 62.087 63.200 0.113 0.000 0.769 50 S HN 0.751 nan 8.310 nan 0.000 0.529 51 C N 0.231 119.542 119.300 0.018 0.000 2.994 51 C HA 0.949 5.367 4.460 -0.071 0.000 0.304 51 C C -0.582 174.344 174.990 -0.107 0.000 1.273 51 C CA -0.713 58.277 59.018 -0.048 0.000 1.537 51 C CB 1.221 28.938 27.740 -0.038 0.000 2.001 51 C HN 0.546 nan 8.230 nan 0.000 0.471 52 V N -1.906 117.884 119.914 -0.208 0.000 2.962 52 V HA 0.901 4.979 4.120 -0.071 0.000 0.313 52 V C -2.923 173.031 176.094 -0.233 0.000 1.099 52 V CA -1.947 60.200 62.300 -0.255 0.000 0.971 52 V CB 1.957 33.492 31.823 -0.480 0.000 1.028 52 V HN 0.908 nan 8.190 nan 0.000 0.430 53 P HA 0.554 nan 4.420 nan 0.000 0.291 53 P C -1.165 176.046 177.300 -0.148 0.000 1.340 53 P CA -0.132 62.888 63.100 -0.134 0.000 0.799 53 P CB 1.023 32.672 31.700 -0.085 0.000 0.917 54 L N 3.649 124.775 121.223 -0.161 0.000 2.370 54 L HA 0.531 4.829 4.340 -0.071 0.000 0.266 54 L C 0.590 177.379 176.870 -0.135 0.000 1.002 54 L CA -1.221 53.528 54.840 -0.152 0.000 0.818 54 L CB 2.086 44.021 42.059 -0.207 0.000 1.325 54 L HN 0.149 nan 8.230 nan 0.000 0.418 55 M N 3.207 122.744 119.600 -0.104 0.000 2.188 55 M HA 0.355 4.792 4.480 -0.071 0.000 0.354 55 M C -0.409 175.785 176.300 -0.178 0.000 1.342 55 M CA 0.228 55.470 55.300 -0.097 0.000 1.117 55 M CB 0.208 32.788 32.600 -0.033 0.000 1.670 55 M HN 0.447 nan 8.290 nan 0.000 0.466 56 R N 1.375 121.756 120.500 -0.198 0.000 2.698 56 R HA 0.419 4.716 4.340 -0.071 0.000 0.275 56 R C -1.247 175.019 176.300 -0.058 0.000 1.001 56 R CA -0.582 55.325 56.100 -0.321 0.000 0.896 56 R CB 1.806 31.879 30.300 -0.379 0.000 1.218 56 R HN 0.720 nan 8.270 nan 0.000 0.462 57 c N 1.431 120.178 118.600 0.246 0.000 2.634 57 c HA 0.556 5.083 4.570 -0.071 0.000 0.418 57 c C 1.213 175.277 174.090 -0.044 0.000 1.373 57 c CA 0.303 56.685 56.329 0.089 0.000 1.756 57 c CB -0.346 42.224 42.510 0.100 0.000 2.589 57 c HN 0.842 nan 8.230 nan 0.000 0.602 58 G N 1.076 109.785 108.800 -0.152 0.000 2.649 58 G HA2 0.780 4.697 3.960 -0.071 0.000 0.290 58 G HA3 0.780 4.697 3.960 -0.071 0.000 0.290 58 G C -0.465 174.317 174.900 -0.197 0.000 1.426 58 G CA 0.495 45.495 45.100 -0.166 0.000 0.794 58 G HN 1.664 nan 8.290 nan 0.000 0.483 59 G N -1.894 106.827 108.800 -0.133 0.000 2.627 59 G HA2 0.340 4.257 3.960 -0.071 0.000 0.214 59 G HA3 0.340 4.257 3.960 -0.071 0.000 0.214 59 G C 0.144 174.973 174.900 -0.118 0.000 1.331 59 G CA 0.263 45.307 45.100 -0.093 0.000 0.891 59 G HN 2.328 nan 8.290 nan 0.000 0.539 60 C N -2.422 116.795 119.300 -0.138 0.000 2.667 60 C HA 0.756 5.173 4.460 -0.071 0.000 0.323 60 C C 1.456 176.271 174.990 -0.291 0.000 1.214 60 C CA -0.139 58.789 59.018 -0.149 0.000 1.721 60 C CB 1.002 28.710 27.740 -0.054 0.000 2.275 60 C HN 1.183 nan 8.230 nan 0.000 0.491 61 c N 0.882 119.358 118.600 -0.206 0.000 2.780 61 c HA 0.213 4.740 4.570 -0.071 0.000 0.267 61 c C 0.844 174.932 174.090 -0.003 0.000 1.266 61 c CA 0.107 56.309 56.329 -0.211 0.000 1.709 61 c CB -1.980 40.449 42.510 -0.134 0.000 1.975 61 c HN 1.015 nan 8.230 nan 0.000 0.582 62 N N 1.804 120.526 118.700 0.037 0.000 2.758 62 N HA -0.144 4.553 4.740 -0.071 0.000 0.248 62 N C -0.983 174.595 175.510 0.113 0.000 1.076 62 N CA 1.806 54.929 53.050 0.123 0.000 0.696 62 N CB -1.039 37.596 38.487 0.247 0.000 0.979 62 N HN 0.733 nan 8.380 nan 0.000 0.550 63 D N -0.904 119.536 120.400 0.068 0.000 2.115 63 D HA 0.053 4.651 4.640 -0.071 0.000 0.161 63 D C 0.238 176.556 176.300 0.030 0.000 1.181 63 D CA -0.290 53.744 54.000 0.055 0.000 0.868 63 D CB 0.294 41.133 40.800 0.065 0.000 2.440 63 D HN 0.081 nan 8.370 nan 0.000 0.502 64 E N 1.447 121.662 120.200 0.025 0.000 2.472 64 E HA 0.017 4.324 4.350 -0.071 0.000 0.200 64 E C 1.581 178.187 176.600 0.009 0.000 1.046 64 E CA 0.601 57.010 56.400 0.014 0.000 0.871 64 E CB 0.272 29.981 29.700 0.015 0.000 0.806 64 E HN 0.489 nan 8.360 nan 0.000 0.533 65 G N 0.283 109.091 108.800 0.013 0.000 2.985 65 G HA2 0.129 4.046 3.960 -0.071 0.000 0.209 65 G HA3 0.129 4.046 3.960 -0.071 0.000 0.209 65 G C 0.441 175.344 174.900 0.006 0.000 1.165 65 G CA -0.035 45.071 45.100 0.010 0.000 0.776 65 G HN -0.022 nan 8.290 nan 0.000 0.541 66 L N -0.073 121.151 121.223 0.002 0.000 2.333 66 L HA 0.638 4.936 4.340 -0.071 0.000 0.263 66 L C -0.650 176.204 176.870 -0.027 0.000 1.014 66 L CA -1.127 53.708 54.840 -0.008 0.000 0.820 66 L CB 2.376 44.435 42.059 -0.001 0.000 1.352 66 L HN 0.245 nan 8.230 nan 0.000 0.421 67 E N -0.156 120.021 120.200 -0.038 0.000 2.340 67 E HA 0.376 4.684 4.350 -0.071 0.000 0.273 67 E C -1.567 174.991 176.600 -0.071 0.000 0.891 67 E CA -0.856 55.513 56.400 -0.052 0.000 0.757 67 E CB 2.202 31.878 29.700 -0.039 0.000 1.231 67 E HN 0.468 nan 8.360 nan 0.000 0.439 68 c N 3.186 121.733 118.600 -0.089 0.000 2.246 68 c HA 0.626 5.154 4.570 -0.071 0.000 0.329 68 c C -0.023 174.021 174.090 -0.078 0.000 1.221 68 c CA -0.049 56.217 56.329 -0.105 0.000 1.697 68 c CB -1.176 41.251 42.510 -0.138 0.000 2.312 68 c HN 0.522 nan 8.230 nan 0.000 0.509 69 V N 4.725 124.591 119.914 -0.080 0.000 3.040 69 V HA 0.818 4.896 4.120 -0.071 0.000 0.312 69 V C -2.679 173.327 176.094 -0.146 0.000 1.115 69 V CA -2.191 60.049 62.300 -0.101 0.000 0.998 69 V CB 1.899 33.671 31.823 -0.085 0.000 1.042 69 V HN 0.689 nan 8.190 nan 0.000 0.433 70 P HA 0.284 nan 4.420 nan 0.000 0.275 70 P C 0.243 177.426 177.300 -0.195 0.000 1.227 70 P CA 0.213 63.108 63.100 -0.341 0.000 0.781 70 P CB 1.462 32.669 31.700 -0.821 0.000 0.906 71 T N -1.754 112.725 114.554 -0.126 0.000 3.003 71 T HA 0.228 4.536 4.350 -0.071 0.000 0.261 71 T C 0.221 174.885 174.700 -0.060 0.000 1.003 71 T CA -0.035 62.019 62.100 -0.076 0.000 0.917 71 T CB 0.347 69.190 68.868 -0.042 0.000 1.084 71 T HN 0.524 nan 8.240 nan 0.000 0.522 72 E N 0.248 120.410 120.200 -0.063 0.000 2.352 72 E HA 0.432 4.740 4.350 -0.071 0.000 0.280 72 E C -1.776 174.817 176.600 -0.013 0.000 0.930 72 E CA -0.577 55.805 56.400 -0.030 0.000 0.765 72 E CB 1.996 31.691 29.700 -0.008 0.000 1.219 72 E HN 0.393 nan 8.360 nan 0.000 0.434 73 E N 0.936 121.142 120.200 0.009 0.000 2.392 73 E HA 0.628 4.935 4.350 -0.071 0.000 0.269 73 E C -1.388 175.238 176.600 0.044 0.000 0.924 73 E CA -1.012 55.418 56.400 0.051 0.000 0.784 73 E CB 2.170 31.908 29.700 0.063 0.000 1.292 73 E HN 0.497 nan 8.360 nan 0.000 0.447 74 S N 0.560 116.294 115.700 0.056 0.000 2.570 74 S HA 0.327 4.755 4.470 -0.071 0.000 0.270 74 S C -0.883 173.746 174.600 0.047 0.000 1.149 74 S CA -1.122 57.103 58.200 0.042 0.000 0.837 74 S CB 1.399 64.620 63.200 0.035 0.000 1.124 74 S HN 0.529 nan 8.310 nan 0.000 0.465 75 N N 0.756 119.478 118.700 0.037 0.000 2.508 75 N HA 0.340 5.038 4.740 -0.071 0.000 0.264 75 N C -1.039 174.502 175.510 0.051 0.000 1.216 75 N CA -0.136 52.938 53.050 0.039 0.000 0.943 75 N CB 0.648 39.147 38.487 0.020 0.000 1.113 75 N HN 0.830 nan 8.380 nan 0.000 0.447 76 I N 1.093 121.710 120.570 0.078 0.000 2.569 76 I HA 0.286 4.413 4.170 -0.071 0.000 0.290 76 I C -0.957 175.226 176.117 0.109 0.000 1.088 76 I CA -0.348 61.008 61.300 0.092 0.000 1.047 76 I CB 1.911 39.973 38.000 0.103 0.000 1.237 76 I HN 0.358 nan 8.210 nan 0.000 0.421 77 T N 8.187 122.785 114.554 0.073 0.000 2.829 77 T HA 0.681 4.989 4.350 -0.071 0.000 0.280 77 T C -0.502 174.244 174.700 0.077 0.000 0.999 77 T CA -0.520 61.613 62.100 0.055 0.000 0.983 77 T CB 1.415 70.290 68.868 0.012 0.000 0.968 77 T HN 0.490 nan 8.240 nan 0.000 0.446 78 M N 1.835 121.493 119.600 0.096 0.000 2.593 78 M HA 0.404 4.842 4.480 -0.071 0.000 0.290 78 M C -0.834 175.505 176.300 0.064 0.000 1.244 78 M CA -0.984 54.372 55.300 0.093 0.000 0.857 78 M CB 2.539 35.226 32.600 0.145 0.000 1.738 78 M HN 0.380 nan 8.290 nan 0.000 0.461 79 Q N 2.184 122.014 119.800 0.049 0.000 2.314 79 Q HA 0.529 4.826 4.340 -0.071 0.000 0.257 79 Q C -1.135 174.894 176.000 0.049 0.000 0.975 79 Q CA -0.119 55.708 55.803 0.040 0.000 0.933 79 Q CB 1.154 29.911 28.738 0.031 0.000 1.195 79 Q HN 0.355 nan 8.270 nan 0.000 0.426 80 I N 2.819 123.418 120.570 0.048 0.000 2.465 80 I HA 0.283 4.411 4.170 -0.071 0.000 0.291 80 I C -0.230 175.921 176.117 0.057 0.000 1.014 80 I CA -1.067 60.273 61.300 0.067 0.000 1.093 80 I CB 1.583 39.631 38.000 0.079 0.000 1.267 80 I HN 0.672 nan 8.210 nan 0.000 0.431 81 M N 6.371 126.007 119.600 0.060 0.000 2.188 81 M HA 0.237 4.674 4.480 -0.071 0.000 0.354 81 M C 0.016 176.323 176.300 0.013 0.000 1.342 81 M CA 0.296 55.601 55.300 0.009 0.000 1.117 81 M CB 0.280 32.885 32.600 0.007 0.000 1.670 81 M HN 0.527 nan 8.290 nan 0.000 0.466 82 R N 6.025 126.420 120.500 -0.174 0.000 2.229 82 R HA 0.569 4.867 4.340 -0.071 0.000 0.332 82 R C -1.665 174.492 176.300 -0.237 0.000 0.989 82 R CA -0.352 55.580 56.100 -0.280 0.000 0.842 82 R CB 0.474 30.440 30.300 -0.558 0.000 1.119 82 R HN 0.849 nan 8.270 nan 0.000 0.456 83 I N 4.120 124.620 120.570 -0.115 0.000 2.378 83 I HA 0.287 4.414 4.170 -0.071 0.000 0.291 83 I C -0.208 175.919 176.117 0.017 0.000 0.992 83 I CA -0.726 60.546 61.300 -0.046 0.000 1.154 83 I CB 1.998 39.949 38.000 -0.081 0.000 1.315 83 I HN 0.443 nan 8.210 nan 0.000 0.448 84 K N 8.038 128.456 120.400 0.029 0.000 2.414 84 K HA 0.385 4.662 4.320 -0.071 0.000 0.251 84 K C -2.412 174.130 176.600 -0.098 0.000 1.037 84 K CA -1.871 54.369 56.287 -0.078 0.000 0.980 84 K CB 1.037 33.509 32.500 -0.047 0.000 1.280 84 K HN 0.216 nan 8.250 nan 0.000 0.451 85 P HA -0.102 nan 4.420 nan 0.000 0.260 85 P C -0.886 176.294 177.300 -0.201 0.000 1.172 85 P CA 0.816 63.760 63.100 -0.261 0.000 0.760 85 P CB 0.175 31.704 31.700 -0.285 0.000 0.773 86 H N 0.502 119.552 119.070 -0.034 0.000 3.179 86 H HA -0.186 4.328 4.556 -0.070 0.000 0.250 86 H C 0.425 175.742 175.328 -0.017 0.000 1.142 86 H CA 1.267 57.300 56.048 -0.025 0.000 1.165 86 H CB -2.024 27.720 29.762 -0.029 0.000 1.253 86 H HN 0.565 nan 8.280 nan 0.000 0.325 87 Q N -0.137 119.695 119.800 0.053 0.000 2.086 87 Q HA 0.365 4.663 4.340 -0.071 0.000 0.220 87 Q C 1.026 177.059 176.000 0.054 0.000 0.792 87 Q CA 0.201 56.035 55.803 0.050 0.000 1.062 87 Q CB 1.950 30.710 28.738 0.036 0.000 1.198 87 Q HN 0.564 nan 8.270 nan 0.000 0.466 88 G N 1.791 110.615 108.800 0.039 0.000 2.627 88 G HA2 -0.215 3.703 3.960 -0.071 0.000 0.214 88 G HA3 -0.215 3.703 3.960 -0.071 0.000 0.214 88 G C -0.993 173.938 174.900 0.052 0.000 1.331 88 G CA -0.422 44.707 45.100 0.048 0.000 0.891 88 G HN 0.234 nan 8.290 nan 0.000 0.539 89 Q N -0.746 119.095 119.800 0.068 0.000 2.435 89 Q HA 0.716 5.013 4.340 -0.071 0.000 0.282 89 Q C -0.841 175.224 176.000 0.109 0.000 1.020 89 Q CA -0.866 54.965 55.803 0.046 0.000 0.820 89 Q CB 2.521 31.260 28.738 0.001 0.000 1.436 89 Q HN 1.609 nan 8.270 nan 0.000 0.395 90 H N 0.285 119.364 119.070 0.015 0.000 3.029 90 H HA 0.492 5.007 4.556 -0.070 0.000 0.358 90 H C -1.504 173.828 175.328 0.006 0.000 1.129 90 H CA -0.811 55.241 56.048 0.007 0.000 1.230 90 H CB 1.169 30.930 29.762 -0.001 0.000 1.827 90 H HN 0.693 nan 8.280 nan 0.000 0.530 91 I N 2.259 122.890 120.570 0.102 0.000 2.575 91 I HA 0.422 4.550 4.170 -0.071 0.000 0.285 91 I C 0.780 176.964 176.117 0.111 0.000 1.085 91 I CA 0.480 61.814 61.300 0.057 0.000 1.403 91 I CB 1.321 39.350 38.000 0.049 0.000 1.409 91 I HN 0.813 nan 8.210 nan 0.000 0.557 92 G N 4.563 113.401 108.800 0.064 0.000 2.704 92 G HA2 0.384 4.302 3.960 -0.071 0.000 0.293 92 G HA3 0.384 4.302 3.960 -0.071 0.000 0.293 92 G C -1.514 173.395 174.900 0.015 0.000 1.421 92 G CA -0.600 44.541 45.100 0.068 0.000 0.870 92 G HN 0.533 nan 8.290 nan 0.000 0.492 93 E N 0.394 120.590 120.200 -0.006 0.000 2.313 93 E HA 0.434 4.741 4.350 -0.071 0.000 0.276 93 E C -0.199 176.349 176.600 -0.086 0.000 1.031 93 E CA 0.104 56.487 56.400 -0.028 0.000 0.857 93 E CB 1.419 31.104 29.700 -0.026 0.000 1.040 93 E HN 0.302 nan 8.360 nan 0.000 0.408 94 M N 1.385 120.916 119.600 -0.114 0.000 2.591 94 M HA 0.329 4.767 4.480 -0.071 0.000 0.306 94 M C -0.539 175.555 176.300 -0.342 0.000 1.190 94 M CA -0.810 54.323 55.300 -0.278 0.000 0.889 94 M CB 2.266 34.675 32.600 -0.317 0.000 1.728 94 M HN 0.454 nan 8.290 nan 0.000 0.458 95 S N 0.898 116.283 115.700 -0.524 0.000 2.542 95 S HA 0.899 5.327 4.470 -0.071 0.000 0.293 95 S C -1.225 172.943 174.600 -0.720 0.000 1.089 95 S CA -0.696 57.255 58.200 -0.417 0.000 0.961 95 S CB 1.546 64.649 63.200 -0.162 0.000 1.062 95 S HN 0.493 nan 8.310 nan 0.000 0.483 96 F N -0.009 119.967 119.950 0.043 0.000 2.620 96 F HA 0.577 5.072 4.527 -0.054 0.000 0.320 96 F C -0.524 175.266 175.800 -0.016 0.000 1.069 96 F CA -1.164 56.838 58.000 0.002 0.000 0.953 96 F CB 1.529 40.514 39.000 -0.025 0.000 1.322 96 F HN 0.461 nan 8.300 nan 0.000 0.479 97 L N 2.223 123.532 121.223 0.142 0.000 2.264 97 L HA 0.435 4.733 4.340 -0.071 0.000 0.289 97 L C -0.413 176.502 176.870 0.076 0.000 1.044 97 L CA -0.528 54.368 54.840 0.093 0.000 0.807 97 L CB 1.203 43.307 42.059 0.076 0.000 1.192 97 L HN 0.557 nan 8.230 nan 0.000 0.425 98 Q N 1.846 121.688 119.800 0.071 0.000 2.205 98 Q HA 0.346 4.643 4.340 -0.071 0.000 0.249 98 Q C -0.880 175.209 176.000 0.148 0.000 0.948 98 Q CA -0.701 55.120 55.803 0.030 0.000 0.895 98 Q CB 1.668 30.418 28.738 0.021 0.000 1.249 98 Q HN 0.538 nan 8.270 nan 0.000 0.458 99 H N 1.288 120.351 119.070 -0.012 0.000 2.652 99 H HA 0.124 4.643 4.556 -0.061 0.000 0.298 99 H C -0.056 175.267 175.328 -0.008 0.000 1.076 99 H CA -0.515 55.523 56.048 -0.016 0.000 1.360 99 H CB 0.849 30.593 29.762 -0.031 0.000 1.421 99 H HN 0.616 nan 8.280 nan 0.000 0.464 100 N N 2.041 120.805 118.700 0.106 0.000 2.405 100 N HA 0.028 4.725 4.740 -0.071 0.000 0.175 100 N C -0.413 175.129 175.510 0.052 0.000 1.051 100 N CA 0.672 53.760 53.050 0.064 0.000 0.899 100 N CB 0.647 39.160 38.487 0.042 0.000 1.000 100 N HN 0.457 nan 8.380 nan 0.000 0.451 101 K N -0.635 119.787 120.400 0.037 0.000 2.532 101 K HA 0.571 4.848 4.320 -0.071 0.000 0.265 101 K C -1.572 175.026 176.600 -0.003 0.000 0.948 101 K CA -0.679 55.623 56.287 0.024 0.000 0.842 101 K CB 2.532 35.039 32.500 0.012 0.000 1.392 101 K HN -0.111 nan 8.250 nan 0.000 0.436 102 c N 0.807 119.412 118.600 0.009 0.000 2.994 102 c HA 0.592 5.119 4.570 -0.071 0.000 0.304 102 c C -1.076 173.014 174.090 -0.001 0.000 1.273 102 c CA -0.767 55.552 56.329 -0.017 0.000 1.537 102 c CB 1.707 44.215 42.510 -0.005 0.000 2.001 102 c HN 1.011 nan 8.230 nan 0.000 0.471 103 E N -0.388 119.798 120.200 -0.022 0.000 2.413 103 E HA 0.592 4.900 4.350 -0.071 0.000 0.277 103 E C -1.697 174.884 176.600 -0.032 0.000 0.958 103 E CA -0.558 55.842 56.400 -0.001 0.000 0.779 103 E CB 1.134 30.839 29.700 0.009 0.000 1.278 103 E HN 0.604 nan 8.360 nan 0.000 0.456 104 c N 1.917 120.508 118.600 -0.014 0.000 2.325 104 c HA 0.610 5.137 4.570 -0.071 0.000 0.347 104 c C -0.105 173.985 174.090 0.001 0.000 1.263 104 c CA -0.425 55.885 56.329 -0.031 0.000 1.806 104 c CB -1.096 41.398 42.510 -0.026 0.000 2.405 104 c HN 0.703 nan 8.230 nan 0.000 0.537 105 R N 3.312 123.804 120.500 -0.013 0.000 2.771 105 R HA 0.669 4.967 4.340 -0.071 0.000 0.274 105 R C -3.254 173.043 176.300 -0.006 0.000 0.987 105 R CA -1.681 54.417 56.100 -0.004 0.000 0.908 105 R CB 0.744 31.038 30.300 -0.011 0.000 1.213 105 R HN 0.242 nan 8.270 nan 0.000 0.468 106 P HA -0.052 nan 4.420 nan 0.000 0.265 106 P C -0.872 176.425 177.300 -0.005 0.000 1.187 106 P CA 0.091 63.192 63.100 0.001 0.000 0.766 106 P CB 0.415 32.118 31.700 0.004 0.000 0.820 107 K N 3.341 123.738 120.400 -0.005 0.000 2.401 107 K HA 0.138 4.416 4.320 -0.071 0.000 0.278 107 K C 0.788 177.384 176.600 -0.006 0.000 1.018 107 K CA 0.192 56.475 56.287 -0.008 0.000 0.981 107 K CB 0.346 32.842 32.500 -0.007 0.000 0.933 107 K HN 0.550 nan 8.250 nan 0.000 0.477 108 K N 0.000 120.395 120.400 -0.008 0.000 2.780 108 K HA 0.000 4.278 4.320 -0.071 0.000 0.191 108 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 108 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543