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 3gnj_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXSLEKLDT NTFEQLIYDE GKACLVXFSR KNCHVCQKVT PVLEELRLNY DATA SEQUENCE EESFGFYYVD VEEEKTLFQR FSLKGVPQIL YFKDGEYKGK XAGDVEDDEV DATA SEQUENCE EQXIADVLED 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.452 175.510 -0.097 0.000 1.280 -1 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 -1 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 3 L N 3.332 124.602 121.223 0.079 0.000 2.562 3 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 3 L C 0.471 177.515 176.870 0.290 0.000 1.167 3 L CA 1.082 56.038 54.840 0.193 0.000 0.917 3 L CB 0.225 42.404 42.059 0.200 0.000 1.187 3 L HN 0.417 nan 8.230 nan 0.000 0.482 4 E N 3.939 124.291 120.200 0.253 0.000 2.146 4 E HA 0.156 4.506 4.350 -0.000 0.000 0.282 4 E C -0.453 176.194 176.600 0.079 0.000 0.989 4 E CA -0.714 55.808 56.400 0.203 0.000 0.799 4 E CB 0.750 30.619 29.700 0.281 0.000 1.088 4 E HN 0.350 nan 8.360 nan 0.000 0.397 5 K N 4.435 124.725 120.400 -0.183 0.000 2.368 5 K HA 0.205 4.525 4.320 -0.000 0.000 0.282 5 K C -0.733 175.680 176.600 -0.310 0.000 1.035 5 K CA -0.130 55.815 56.287 -0.570 0.000 0.973 5 K CB 0.468 32.626 32.500 -0.571 0.000 0.957 5 K HN 0.489 nan 8.250 nan 0.000 0.474 6 L N 3.930 124.951 121.223 -0.335 0.000 2.334 6 L HA 0.326 4.666 4.340 -0.000 0.000 0.276 6 L C -0.088 176.655 176.870 -0.210 0.000 1.014 6 L CA -1.085 53.608 54.840 -0.244 0.000 0.815 6 L CB 1.617 43.537 42.059 -0.233 0.000 1.268 6 L HN 0.811 nan 8.230 nan 0.000 0.428 7 D N -0.288 120.023 120.400 -0.148 0.000 2.437 7 D HA 0.189 4.829 4.640 -0.000 0.000 0.259 7 D C 0.786 177.043 176.300 -0.073 0.000 1.118 7 D CA -0.621 53.312 54.000 -0.112 0.000 1.017 7 D CB 0.711 41.459 40.800 -0.086 0.000 1.120 7 D HN 0.415 nan 8.370 nan 0.000 0.541 8 T N -0.082 114.433 114.554 -0.065 0.000 2.699 8 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 8 T C 1.394 176.106 174.700 0.020 0.000 1.036 8 T CA 1.610 63.685 62.100 -0.041 0.000 1.147 8 T CB -0.419 68.424 68.868 -0.042 0.000 0.862 8 T HN 0.385 nan 8.240 nan 0.000 0.446 9 N N 0.787 119.484 118.700 -0.004 0.000 2.069 9 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 9 N C 2.087 177.586 175.510 -0.018 0.000 1.031 9 N CA 1.582 54.631 53.050 -0.002 0.000 0.852 9 N CB -0.848 37.628 38.487 -0.019 0.000 1.018 9 N HN 0.378 nan 8.380 nan 0.000 0.423 10 T N 0.435 114.957 114.554 -0.053 0.000 2.904 10 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 10 T C 1.618 176.217 174.700 -0.167 0.000 1.059 10 T CA 0.364 62.393 62.100 -0.118 0.000 1.137 10 T CB -0.358 68.418 68.868 -0.154 0.000 0.879 10 T HN 0.195 nan 8.240 nan 0.000 0.467 11 F N 3.033 122.805 119.950 -0.297 0.000 2.069 11 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 11 F C 2.327 177.877 175.800 -0.417 0.000 1.113 11 F CA 1.455 59.221 58.000 -0.390 0.000 1.214 11 F CB -0.286 38.533 39.000 -0.301 0.000 0.978 11 F HN 0.063 nan 8.300 nan 0.000 0.474 12 E N 0.285 120.551 120.200 0.110 0.000 2.049 12 E HA -0.329 4.021 4.350 -0.000 0.000 0.198 12 E C 2.184 178.750 176.600 -0.057 0.000 1.007 12 E CA 1.667 58.130 56.400 0.104 0.000 0.809 12 E CB -1.042 28.798 29.700 0.235 0.000 0.749 12 E HN 0.635 nan 8.360 nan 0.000 0.450 13 Q N 0.747 120.503 119.800 -0.074 0.000 2.002 13 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 13 Q C 2.554 178.449 176.000 -0.176 0.000 0.988 13 Q CA 1.211 56.960 55.803 -0.091 0.000 0.843 13 Q CB -0.107 28.582 28.738 -0.082 0.000 0.908 13 Q HN 0.279 nan 8.270 nan 0.000 0.420 14 L N 0.104 121.154 121.223 -0.289 0.000 1.989 14 L HA -0.228 4.111 4.340 -0.000 0.000 0.211 14 L C 2.528 179.161 176.870 -0.395 0.000 1.071 14 L CA 1.185 55.819 54.840 -0.344 0.000 0.749 14 L CB -0.360 41.404 42.059 -0.491 0.000 0.890 14 L HN 0.324 nan 8.230 nan 0.000 0.431 15 I N -2.156 118.023 120.570 -0.651 0.000 2.333 15 I HA -0.244 3.925 4.170 -0.000 0.000 0.246 15 I C 2.121 177.969 176.117 -0.448 0.000 1.106 15 I CA 1.054 61.887 61.300 -0.778 0.000 1.411 15 I CB -0.010 37.030 38.000 -1.599 0.000 1.082 15 I HN 0.153 nan 8.210 nan 0.000 0.420 16 Y N -0.027 120.154 120.300 -0.198 0.000 2.396 16 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 16 Y C 2.139 178.005 175.900 -0.056 0.000 1.128 16 Y CA 0.052 58.102 58.100 -0.084 0.000 1.194 16 Y CB -0.689 37.746 38.460 -0.041 0.000 1.124 16 Y HN 0.064 nan 8.280 nan 0.000 0.543 17 D N 0.076 120.519 120.400 0.072 0.000 2.194 17 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 17 D C 1.175 177.478 176.300 0.004 0.000 0.964 17 D CA 1.210 55.231 54.000 0.034 0.000 0.846 17 D CB -0.040 40.767 40.800 0.012 0.000 0.962 17 D HN 0.455 nan 8.370 nan 0.000 0.490 18 E N -0.614 119.566 120.200 -0.032 0.000 2.498 18 E HA 0.247 4.597 4.350 -0.000 0.000 0.203 18 E C 0.852 177.435 176.600 -0.029 0.000 1.013 18 E CA 0.094 56.474 56.400 -0.033 0.000 0.927 18 E CB 0.872 30.539 29.700 -0.056 0.000 1.012 18 E HN 0.147 nan 8.360 nan 0.000 0.482 19 G N 3.072 111.856 108.800 -0.028 0.000 2.283 19 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.280 19 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.280 19 G C 0.243 175.121 174.900 -0.036 0.000 1.029 19 G CA 0.713 45.808 45.100 -0.008 0.000 0.840 19 G HN 0.106 nan 8.290 nan 0.000 0.505 20 K N 0.536 120.876 120.400 -0.100 0.000 2.491 20 K HA 0.478 4.798 4.320 -0.000 0.000 0.279 20 K C 0.854 177.369 176.600 -0.142 0.000 1.026 20 K CA 0.668 56.886 56.287 -0.115 0.000 1.070 20 K CB 0.206 32.612 32.500 -0.157 0.000 0.887 20 K HN 0.842 nan 8.250 nan 0.000 0.481 21 A N 4.459 127.183 122.820 -0.160 0.000 2.395 21 A HA 0.422 4.741 4.320 -0.000 0.000 0.286 21 A C -0.191 176.792 177.584 -1.002 0.000 1.193 21 A CA -0.065 51.790 52.037 -0.303 0.000 0.852 21 A CB -0.929 18.039 19.000 -0.053 0.000 1.118 21 A HN 0.935 nan 8.150 nan 0.000 0.524 22 C N 1.294 119.951 119.300 -1.071 0.000 3.295 22 C HA 0.831 5.290 4.460 -0.000 0.000 0.341 22 C C -1.051 173.574 174.990 -0.609 0.000 1.418 22 C CA -0.993 57.258 59.018 -1.279 0.000 1.240 22 C CB 0.302 27.811 27.740 -0.384 0.000 1.562 22 C HN 1.311 nan 8.230 nan 0.000 0.457 23 L N 0.290 121.258 121.223 -0.425 0.000 2.341 23 L HA 1.072 5.412 4.340 -0.000 0.000 0.267 23 L C -0.370 176.429 176.870 -0.118 0.000 1.009 23 L CA -0.598 54.033 54.840 -0.349 0.000 0.819 23 L CB 1.098 42.748 42.059 -0.681 0.000 1.323 23 L HN 0.736 nan 8.230 nan 0.000 0.425 27 S N 2.550 118.309 115.700 0.099 0.000 2.685 27 S HA 0.848 5.318 4.470 -0.000 0.000 0.282 27 S C -1.540 173.051 174.600 -0.016 0.000 1.159 27 S CA -0.662 57.562 58.200 0.040 0.000 0.833 27 S CB 2.463 65.679 63.200 0.026 0.000 1.151 27 S HN 0.722 nan 8.310 nan 0.000 0.485 28 R N 0.723 121.208 120.500 -0.025 0.000 2.740 28 R HA 0.390 4.730 4.340 -0.000 0.000 0.273 28 R C -1.087 175.203 176.300 -0.017 0.000 0.998 28 R CA -0.843 55.236 56.100 -0.034 0.000 0.900 28 R CB 1.529 31.797 30.300 -0.052 0.000 1.223 28 R HN 0.811 nan 8.270 nan 0.000 0.466 29 K N 1.729 122.125 120.400 -0.008 0.000 2.380 29 K HA 0.082 4.402 4.320 -0.000 0.000 0.267 29 K C -0.501 176.097 176.600 -0.002 0.000 0.990 29 K CA -0.114 56.170 56.287 -0.004 0.000 0.946 29 K CB 0.205 32.708 32.500 0.004 0.000 0.937 29 K HN 0.621 nan 8.250 nan 0.000 0.491 30 N N -1.057 117.644 118.700 0.002 0.000 2.756 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 30 N C -1.458 174.067 175.510 0.025 0.000 1.062 30 N CA 0.938 53.996 53.050 0.014 0.000 0.696 30 N CB -1.844 36.651 38.487 0.013 0.000 0.946 30 N HN 0.681 nan 8.380 nan 0.000 0.548 31 C N -0.056 119.258 119.300 0.025 0.000 2.383 31 C HA 0.432 4.892 4.460 -0.000 0.000 0.330 31 C C 1.914 176.936 174.990 0.054 0.000 1.168 31 C CA -0.756 58.285 59.018 0.038 0.000 1.374 31 C CB 0.338 28.084 27.740 0.011 0.000 2.014 31 C HN 0.622 nan 8.230 nan 0.000 0.439 32 H N 3.194 122.263 119.070 -0.002 0.000 2.387 32 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 32 H C 1.463 176.791 175.328 0.001 0.000 1.090 32 H CA 2.968 59.015 56.048 -0.001 0.000 1.332 32 H CB 0.400 30.163 29.762 0.002 0.000 1.386 32 H HN 0.517 nan 8.280 nan 0.000 0.516 33 V N -0.565 119.313 119.914 -0.060 0.000 2.307 33 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 33 V C 2.830 178.866 176.094 -0.097 0.000 1.045 33 V CA 1.569 63.810 62.300 -0.099 0.000 1.024 33 V CB -0.857 30.966 31.823 0.001 0.000 0.651 33 V HN 0.650 nan 8.190 nan 0.000 0.449 34 C N -0.596 118.671 119.300 -0.055 0.000 2.385 34 C HA -0.246 4.214 4.460 -0.000 0.000 0.275 34 C C 2.821 177.754 174.990 -0.096 0.000 1.207 34 C CA 1.095 60.077 59.018 -0.060 0.000 1.760 34 C CB -1.186 26.523 27.740 -0.052 0.000 2.051 34 C HN 0.568 nan 8.230 nan 0.000 0.467 35 Q N 0.489 120.219 119.800 -0.116 0.000 2.226 35 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 35 Q C 2.146 178.057 176.000 -0.147 0.000 0.975 35 Q CA 1.401 57.129 55.803 -0.125 0.000 0.866 35 Q CB -0.093 28.583 28.738 -0.103 0.000 0.915 35 Q HN 0.719 nan 8.270 nan 0.000 0.440 36 K N -0.800 119.480 120.400 -0.200 0.000 2.186 36 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 36 K C 2.064 178.618 176.600 -0.077 0.000 1.052 36 K CA 0.611 56.808 56.287 -0.150 0.000 0.965 36 K CB 0.252 32.640 32.500 -0.187 0.000 0.746 36 K HN -0.048 nan 8.250 nan 0.000 0.457 37 V N 1.348 121.224 119.914 -0.063 0.000 2.379 37 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 37 V C 2.055 178.143 176.094 -0.011 0.000 1.044 37 V CA 1.900 64.189 62.300 -0.018 0.000 1.036 37 V CB -0.485 31.339 31.823 0.002 0.000 0.664 37 V HN 0.347 nan 8.190 nan 0.000 0.453 38 T N 0.667 115.195 114.554 -0.042 0.000 2.635 38 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 38 T C -0.086 174.599 174.700 -0.026 0.000 1.040 38 T CA 2.290 64.361 62.100 -0.050 0.000 1.156 38 T CB -1.245 67.558 68.868 -0.108 0.000 0.863 38 T HN 0.418 nan 8.240 nan 0.000 0.430 39 P HA -0.009 nan 4.420 nan 0.000 0.218 39 P C 1.609 178.908 177.300 -0.002 0.000 1.148 39 P CA 0.573 63.660 63.100 -0.022 0.000 0.822 39 P CB -0.221 31.463 31.700 -0.026 0.000 0.784 40 V N -0.379 119.543 119.914 0.013 0.000 2.295 40 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 40 V C 2.452 178.593 176.094 0.080 0.000 1.049 40 V CA 1.689 64.014 62.300 0.041 0.000 1.024 40 V CB -1.371 30.480 31.823 0.047 0.000 0.648 40 V HN 0.054 nan 8.190 nan 0.000 0.447 41 L N -0.490 120.795 121.223 0.103 0.000 2.083 41 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 41 L C 2.731 179.634 176.870 0.056 0.000 1.083 41 L CA 1.330 56.285 54.840 0.192 0.000 0.752 41 L CB -0.809 41.395 42.059 0.241 0.000 0.899 41 L HN 0.306 nan 8.230 nan 0.000 0.433 42 E N 0.415 120.614 120.200 -0.002 0.000 2.051 42 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 42 E C 1.997 178.543 176.600 -0.090 0.000 0.991 42 E CA 1.378 57.737 56.400 -0.068 0.000 0.799 42 E CB -0.123 29.548 29.700 -0.049 0.000 0.748 42 E HN 0.547 nan 8.360 nan 0.000 0.449 43 E N 0.366 120.540 120.200 -0.043 0.000 2.058 43 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 43 E C 2.034 178.607 176.600 -0.046 0.000 0.997 43 E CA 0.859 57.236 56.400 -0.038 0.000 0.801 43 E CB 0.012 29.706 29.700 -0.009 0.000 0.746 43 E HN 0.025 nan 8.360 nan 0.000 0.450 44 L N 1.235 122.461 121.223 0.005 0.000 2.141 44 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 44 L C 2.430 179.281 176.870 -0.031 0.000 1.094 44 L CA 1.339 56.238 54.840 0.098 0.000 0.763 44 L CB -0.848 41.399 42.059 0.312 0.000 0.908 44 L HN 0.142 nan 8.230 nan 0.000 0.437 45 R N -0.432 119.763 120.500 -0.509 0.000 2.133 45 R HA -0.201 4.139 4.340 -0.000 0.000 0.247 45 R C 2.260 178.360 176.300 -0.334 0.000 1.151 45 R CA 1.492 57.024 56.100 -0.946 0.000 0.971 45 R CB -0.774 29.039 30.300 -0.812 0.000 0.866 45 R HN 0.332 nan 8.270 nan 0.000 0.447 46 L N 1.130 122.226 121.223 -0.212 0.000 2.187 46 L HA -0.197 4.142 4.340 -0.000 0.000 0.213 46 L C 1.439 178.214 176.870 -0.158 0.000 1.100 46 L CA 1.231 55.985 54.840 -0.143 0.000 0.765 46 L CB -0.246 41.746 42.059 -0.111 0.000 0.904 46 L HN 0.176 nan 8.230 nan 0.000 0.437 47 N N -1.540 117.023 118.700 -0.229 0.000 2.467 47 N HA -0.024 4.715 4.740 -0.000 0.000 0.184 47 N C -0.653 174.400 175.510 -0.762 0.000 1.106 47 N CA 0.509 53.278 53.050 -0.468 0.000 0.892 47 N CB 0.115 38.266 38.487 -0.559 0.000 0.969 47 N HN 0.262 nan 8.380 nan 0.000 0.454 48 Y N 0.773 121.065 120.300 -0.014 0.000 2.446 48 Y HA 0.338 4.888 4.550 -0.000 0.000 0.345 48 Y C 0.676 176.616 175.900 0.068 0.000 0.984 48 Y CA -1.136 57.004 58.100 0.066 0.000 1.058 48 Y CB 1.224 39.805 38.460 0.201 0.000 1.220 48 Y HN -0.202 nan 8.280 nan 0.000 0.455 49 E N 1.466 121.794 120.200 0.214 0.000 2.425 49 E HA -0.031 4.319 4.350 -0.000 0.000 0.258 49 E C 0.493 177.216 176.600 0.205 0.000 1.151 49 E CA -0.170 56.327 56.400 0.161 0.000 0.958 49 E CB 0.579 30.356 29.700 0.129 0.000 0.968 49 E HN 0.642 nan 8.360 nan 0.000 0.451 50 E N 0.665 120.946 120.200 0.135 0.000 2.333 50 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 50 E C 1.959 178.644 176.600 0.142 0.000 1.007 50 E CA 0.980 57.456 56.400 0.126 0.000 0.845 50 E CB -0.262 29.487 29.700 0.080 0.000 0.766 50 E HN 0.532 nan 8.360 nan 0.000 0.507 51 S N 0.737 116.526 115.700 0.148 0.000 2.378 51 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 51 S C 0.987 175.689 174.600 0.169 0.000 1.052 51 S CA 0.865 59.153 58.200 0.146 0.000 1.084 51 S CB -0.647 62.645 63.200 0.153 0.000 0.950 51 S HN 0.251 nan 8.310 nan 0.000 0.440 52 F N 2.979 123.004 119.950 0.125 0.000 2.411 52 F HA 0.602 5.129 4.527 -0.000 0.000 0.355 52 F C 0.767 176.620 175.800 0.089 0.000 1.117 52 F CA -0.587 57.463 58.000 0.083 0.000 1.139 52 F CB 0.676 39.712 39.000 0.059 0.000 1.120 52 F HN 0.252 nan 8.300 nan 0.000 0.493 53 G N 5.410 114.043 108.800 -0.278 0.000 2.389 53 G HA2 0.459 4.419 3.960 -0.000 0.000 0.317 53 G HA3 0.459 4.419 3.960 -0.000 0.000 0.317 53 G C -1.703 172.873 174.900 -0.540 0.000 1.137 53 G CA -0.455 44.374 45.100 -0.451 0.000 0.870 53 G HN 0.596 nan 8.290 nan 0.000 0.496 54 F N 1.284 120.754 119.950 -0.799 0.000 2.496 54 F HA 0.437 4.963 4.527 -0.000 0.000 0.341 54 F C -0.743 174.717 175.800 -0.566 0.000 1.134 54 F CA -0.663 57.081 58.000 -0.428 0.000 0.968 54 F CB 1.800 40.716 39.000 -0.140 0.000 1.205 54 F HN 0.315 nan 8.300 nan 0.000 0.436 55 Y N 2.028 122.396 120.300 0.113 0.000 2.598 55 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 55 Y C -0.557 175.414 175.900 0.120 0.000 1.038 55 Y CA -1.824 56.313 58.100 0.062 0.000 1.100 55 Y CB 1.653 40.073 38.460 -0.067 0.000 1.281 55 Y HN 0.508 nan 8.280 nan 0.000 0.488 56 Y N -1.864 118.500 120.300 0.107 0.000 2.576 56 Y HA 0.897 5.447 4.550 -0.000 0.000 0.346 56 Y C -1.982 173.834 175.900 -0.141 0.000 1.018 56 Y CA -1.540 56.538 58.100 -0.036 0.000 1.050 56 Y CB 1.232 39.675 38.460 -0.028 0.000 1.280 56 Y HN 0.332 nan 8.280 nan 0.000 0.474 57 V N 2.515 122.262 119.914 -0.278 0.000 2.588 57 V HA 0.199 4.319 4.120 -0.000 0.000 0.304 57 V C -0.953 175.031 176.094 -0.183 0.000 1.042 57 V CA -0.902 61.134 62.300 -0.440 0.000 0.877 57 V CB 1.682 33.002 31.823 -0.837 0.000 0.996 57 V HN 0.917 nan 8.190 nan 0.000 0.425 58 D N 3.050 123.371 120.400 -0.132 0.000 2.325 58 D HA 0.111 4.750 4.640 -0.000 0.000 0.251 58 D C 1.152 177.407 176.300 -0.075 0.000 1.196 58 D CA -0.103 53.883 54.000 -0.022 0.000 0.866 58 D CB 2.075 42.883 40.800 0.012 0.000 1.101 58 D HN 0.510 nan 8.370 nan 0.000 0.476 59 V N 2.118 121.960 119.914 -0.120 0.000 2.913 59 V HA -0.119 4.000 4.120 -0.000 0.000 0.260 59 V C 1.572 177.593 176.094 -0.122 0.000 1.098 59 V CA 1.017 63.187 62.300 -0.217 0.000 1.121 59 V CB -0.223 31.154 31.823 -0.743 0.000 0.714 59 V HN 0.371 nan 8.190 nan 0.000 0.487 60 E N 1.196 121.348 120.200 -0.080 0.000 2.112 60 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 60 E C 2.170 178.763 176.600 -0.013 0.000 0.979 60 E CA 1.654 58.034 56.400 -0.034 0.000 0.814 60 E CB -0.075 29.610 29.700 -0.024 0.000 0.762 60 E HN 0.853 nan 8.360 nan 0.000 0.460 61 E N 0.560 120.747 120.200 -0.021 0.000 2.250 61 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 61 E C 0.308 176.899 176.600 -0.016 0.000 0.986 61 E CA 0.413 56.800 56.400 -0.020 0.000 0.849 61 E CB 0.292 29.971 29.700 -0.035 0.000 0.797 61 E HN 0.004 nan 8.360 nan 0.000 0.482 62 E N 0.998 121.191 120.200 -0.012 0.000 2.947 62 E HA 0.135 4.484 4.350 -0.000 0.000 0.229 62 E C 0.128 176.786 176.600 0.097 0.000 1.158 62 E CA -0.072 56.334 56.400 0.010 0.000 1.441 62 E CB 0.654 30.331 29.700 -0.040 0.000 1.414 62 E HN 0.107 nan 8.360 nan 0.000 0.432 63 K N 0.043 120.499 120.400 0.093 0.000 2.026 63 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 63 K C 2.149 178.852 176.600 0.172 0.000 1.048 63 K CA 2.046 58.429 56.287 0.160 0.000 0.929 63 K CB -0.052 32.512 32.500 0.106 0.000 0.713 63 K HN 0.288 nan 8.250 nan 0.000 0.439 64 T N 0.022 114.629 114.554 0.089 0.000 2.821 64 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 64 T C 1.839 176.563 174.700 0.041 0.000 1.046 64 T CA 0.687 62.816 62.100 0.048 0.000 1.139 64 T CB -0.298 68.576 68.868 0.009 0.000 0.871 64 T HN 0.104 nan 8.240 nan 0.000 0.454 65 L N -0.629 120.632 121.223 0.063 0.000 1.989 65 L HA 0.013 4.352 4.340 -0.000 0.000 0.211 65 L C 2.469 179.489 176.870 0.249 0.000 1.071 65 L CA 2.147 57.027 54.840 0.066 0.000 0.749 65 L CB -0.649 41.407 42.059 -0.006 0.000 0.890 65 L HN 0.318 nan 8.230 nan 0.000 0.431 66 F N 0.899 120.976 119.950 0.211 0.000 2.095 66 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 66 F C 2.600 178.449 175.800 0.082 0.000 1.104 66 F CA 1.940 60.063 58.000 0.204 0.000 1.232 66 F CB -0.387 38.749 39.000 0.227 0.000 0.987 66 F HN 0.118 nan 8.300 nan 0.000 0.475 67 Q N 0.065 119.868 119.800 0.005 0.000 2.135 67 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 67 Q C 2.454 178.342 176.000 -0.187 0.000 0.981 67 Q CA 1.758 57.481 55.803 -0.132 0.000 0.856 67 Q CB -0.318 28.407 28.738 -0.022 0.000 0.902 67 Q HN 0.374 nan 8.270 nan 0.000 0.425 68 R N -0.491 119.892 120.500 -0.195 0.000 2.103 68 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 68 R C 1.254 177.264 176.300 -0.483 0.000 1.142 68 R CA 1.640 57.528 56.100 -0.354 0.000 0.960 68 R CB -0.187 29.821 30.300 -0.485 0.000 0.858 68 R HN 0.285 nan 8.270 nan 0.000 0.439 69 F N 1.276 121.077 119.950 -0.247 0.000 2.780 69 F HA 0.050 4.576 4.527 -0.000 0.000 0.299 69 F C 1.041 176.678 175.800 -0.272 0.000 1.146 69 F CA 0.716 58.565 58.000 -0.252 0.000 1.428 69 F CB 0.034 38.811 39.000 -0.371 0.000 1.115 69 F HN 0.020 nan 8.300 nan 0.000 0.583 70 S N 0.247 115.812 115.700 -0.225 0.000 3.410 70 S HA -0.266 4.204 4.470 -0.000 0.000 0.369 70 S C -0.152 174.314 174.600 -0.223 0.000 0.961 70 S CA -0.062 58.000 58.200 -0.231 0.000 1.248 70 S CB -2.799 60.327 63.200 -0.123 0.000 0.914 70 S HN 0.358 nan 8.310 nan 0.000 0.497 71 L N 0.571 121.547 121.223 -0.412 0.000 2.371 71 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 71 L C 0.767 177.573 176.870 -0.108 0.000 1.124 71 L CA -0.471 54.223 54.840 -0.244 0.000 0.816 71 L CB 0.517 42.412 42.059 -0.272 0.000 1.129 71 L HN 0.158 nan 8.230 nan 0.000 0.448 72 K N 3.126 123.535 120.400 0.016 0.000 2.299 72 K HA 0.599 4.919 4.320 -0.000 0.000 0.268 72 K C 0.102 176.776 176.600 0.124 0.000 1.075 72 K CA -0.242 56.088 56.287 0.072 0.000 0.936 72 K CB 1.105 33.631 32.500 0.044 0.000 1.228 72 K HN 0.838 nan 8.250 nan 0.000 0.454 73 G N 0.567 109.482 108.800 0.192 0.000 2.663 73 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 73 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 73 G C -0.674 174.351 174.900 0.209 0.000 1.246 73 G CA -0.566 44.636 45.100 0.170 0.000 0.795 73 G HN 0.576 nan 8.290 nan 0.000 0.627 74 V N -1.323 118.677 119.914 0.142 0.000 3.001 74 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 74 V C -1.863 174.283 176.094 0.086 0.000 1.099 74 V CA -1.537 60.836 62.300 0.121 0.000 0.989 74 V CB 1.992 33.841 31.823 0.044 0.000 1.040 74 V HN 1.028 nan 8.190 nan 0.000 0.434 75 P HA 0.417 nan 4.420 nan 0.000 0.276 75 P C -1.361 176.030 177.300 0.150 0.000 1.252 75 P CA -0.246 62.921 63.100 0.112 0.000 0.802 75 P CB 0.855 32.602 31.700 0.077 0.000 1.035 76 Q N 0.601 120.526 119.800 0.207 0.000 2.359 76 Q HA 0.539 4.879 4.340 -0.000 0.000 0.274 76 Q C -0.671 175.455 176.000 0.211 0.000 1.074 76 Q CA -0.625 55.290 55.803 0.187 0.000 0.810 76 Q CB 2.597 31.433 28.738 0.164 0.000 1.342 76 Q HN 0.448 nan 8.270 nan 0.000 0.427 77 I N 2.910 123.568 120.570 0.147 0.000 2.362 77 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 77 I C -0.864 175.264 176.117 0.018 0.000 0.994 77 I CA -0.809 60.530 61.300 0.064 0.000 1.158 77 I CB 1.095 39.081 38.000 -0.022 0.000 1.315 77 I HN 0.247 nan 8.210 nan 0.000 0.451 78 L N 7.162 128.370 121.223 -0.025 0.000 2.325 78 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 78 L C -0.804 175.851 176.870 -0.359 0.000 1.023 78 L CA -0.410 54.375 54.840 -0.092 0.000 0.811 78 L CB 0.867 42.809 42.059 -0.196 0.000 1.249 78 L HN 0.306 nan 8.230 nan 0.000 0.431 79 Y N 2.021 122.104 120.300 -0.363 0.000 2.393 79 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 79 Y C -0.579 174.957 175.900 -0.607 0.000 0.988 79 Y CA -0.435 57.491 58.100 -0.289 0.000 1.078 79 Y CB 1.638 40.040 38.460 -0.097 0.000 1.203 79 Y HN 0.312 nan 8.280 nan 0.000 0.453 80 F N 1.276 121.300 119.950 0.124 0.000 2.603 80 F HA 0.714 5.241 4.527 -0.000 0.000 0.317 80 F C -0.574 175.223 175.800 -0.006 0.000 1.066 80 F CA -1.232 56.799 58.000 0.051 0.000 0.941 80 F CB 2.551 41.483 39.000 -0.114 0.000 1.291 80 F HN 0.227 nan 8.300 nan 0.000 0.472 81 K N 0.716 121.253 120.400 0.227 0.000 2.600 81 K HA 0.212 4.532 4.320 -0.000 0.000 0.262 81 K C -1.601 175.075 176.600 0.127 0.000 0.935 81 K CA -0.513 55.846 56.287 0.121 0.000 0.866 81 K CB 1.106 33.673 32.500 0.111 0.000 1.354 81 K HN 0.654 nan 8.250 nan 0.000 0.419 82 D N 2.898 123.349 120.400 0.085 0.000 2.792 82 D HA -0.223 4.417 4.640 -0.000 0.000 0.231 82 D C 0.693 177.067 176.300 0.124 0.000 1.160 82 D CA 2.109 56.160 54.000 0.084 0.000 0.697 82 D CB -1.162 39.685 40.800 0.077 0.000 1.070 82 D HN 1.122 nan 8.370 nan 0.000 0.426 83 G N -0.447 108.449 108.800 0.160 0.000 2.205 83 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 83 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 83 G C 0.122 175.235 174.900 0.356 0.000 0.980 83 G CA 0.576 45.838 45.100 0.270 0.000 0.632 83 G HN 0.506 nan 8.290 nan 0.000 0.533 84 E N -0.463 119.914 120.200 0.295 0.000 2.313 84 E HA 0.454 4.803 4.350 -0.000 0.000 0.272 84 E C -0.612 176.249 176.600 0.434 0.000 1.038 84 E CA -0.806 55.779 56.400 0.308 0.000 0.863 84 E CB 1.130 30.938 29.700 0.180 0.000 1.060 84 E HN 0.386 nan 8.360 nan 0.000 0.402 85 Y N 3.380 123.830 120.300 0.250 0.000 2.434 85 Y HA 0.130 4.680 4.550 -0.000 0.000 0.341 85 Y C 0.604 176.481 175.900 -0.038 0.000 0.965 85 Y CA -0.828 57.317 58.100 0.075 0.000 1.205 85 Y CB 0.480 39.116 38.460 0.294 0.000 1.121 85 Y HN 0.399 nan 8.280 nan 0.000 0.507 86 K N 4.384 124.755 120.400 -0.048 0.000 2.243 86 K HA 0.317 4.637 4.320 -0.000 0.000 0.201 86 K C 0.672 177.137 176.600 -0.226 0.000 1.051 86 K CA 0.845 57.069 56.287 -0.106 0.000 0.970 86 K CB 0.287 32.773 32.500 -0.022 0.000 0.755 86 K HN 0.916 nan 8.250 nan 0.000 0.465 87 G N 1.011 109.639 108.800 -0.287 0.000 2.369 87 G HA2 0.126 4.086 3.960 -0.000 0.000 0.293 87 G HA3 0.126 4.086 3.960 -0.000 0.000 0.293 87 G C -1.711 173.220 174.900 0.051 0.000 1.301 87 G CA -0.512 44.419 45.100 -0.282 0.000 0.913 87 G HN 0.115 nan 8.290 nan 0.000 0.540 91 G N 0.804 109.651 108.800 0.078 0.000 2.593 91 G HA2 0.214 4.174 3.960 -0.000 0.000 0.237 91 G HA3 0.214 4.174 3.960 -0.000 0.000 0.237 91 G C -0.277 174.654 174.900 0.053 0.000 1.312 91 G CA 0.532 45.669 45.100 0.062 0.000 0.896 91 G HN 1.741 nan 8.290 nan 0.000 0.574 92 D N 0.125 120.549 120.400 0.040 0.000 2.414 92 D HA 0.448 5.088 4.640 -0.000 0.000 0.242 92 D C 0.739 177.062 176.300 0.038 0.000 1.129 92 D CA 0.866 54.883 54.000 0.029 0.000 0.885 92 D CB 1.114 41.926 40.800 0.021 0.000 1.198 92 D HN 1.410 nan 8.370 nan 0.000 0.437 93 V N 0.282 120.219 119.914 0.039 0.000 2.925 93 V HA 0.601 4.720 4.120 -0.000 0.000 0.311 93 V C -0.348 175.772 176.094 0.043 0.000 1.104 93 V CA -1.002 61.328 62.300 0.050 0.000 0.954 93 V CB 2.037 33.906 31.823 0.077 0.000 1.022 93 V HN 0.404 nan 8.190 nan 0.000 0.427 94 E N 1.791 122.016 120.200 0.041 0.000 2.283 94 E HA 0.199 4.549 4.350 -0.000 0.000 0.271 94 E C 0.384 177.014 176.600 0.050 0.000 1.031 94 E CA 0.410 56.833 56.400 0.037 0.000 0.868 94 E CB 1.940 31.657 29.700 0.027 0.000 1.094 94 E HN 1.059 nan 8.360 nan 0.000 0.401 95 D N 0.655 121.085 120.400 0.049 0.000 2.178 95 D HA -0.220 4.419 4.640 -0.000 0.000 0.201 95 D C 1.051 177.387 176.300 0.058 0.000 0.980 95 D CA 1.413 55.453 54.000 0.065 0.000 0.842 95 D CB 0.086 40.921 40.800 0.058 0.000 0.948 95 D HN 0.418 nan 8.370 nan 0.000 0.472 96 D N 0.686 121.109 120.400 0.038 0.000 2.144 96 D HA -0.248 4.392 4.640 -0.000 0.000 0.200 96 D C 1.896 178.205 176.300 0.015 0.000 0.978 96 D CA 1.198 55.213 54.000 0.026 0.000 0.833 96 D CB -0.753 40.056 40.800 0.015 0.000 0.961 96 D HN 0.535 nan 8.370 nan 0.000 0.470 97 E N 0.453 120.662 120.200 0.016 0.000 2.023 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 97 E C 2.263 178.859 176.600 -0.005 0.000 1.003 97 E CA 1.567 57.967 56.400 0.001 0.000 0.809 97 E CB 0.079 29.790 29.700 0.018 0.000 0.755 97 E HN 0.138 nan 8.360 nan 0.000 0.449 98 V N 1.094 121.039 119.914 0.052 0.000 2.252 98 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 98 V C 2.254 178.363 176.094 0.025 0.000 1.056 98 V CA 2.356 64.714 62.300 0.098 0.000 1.022 98 V CB -0.679 31.245 31.823 0.168 0.000 0.641 98 V HN 0.321 nan 8.190 nan 0.000 0.445 99 E N -0.447 119.781 120.200 0.047 0.000 2.097 99 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 99 E C 1.546 178.136 176.600 -0.017 0.000 1.000 99 E CA 1.217 57.646 56.400 0.049 0.000 0.804 99 E CB -0.031 29.719 29.700 0.084 0.000 0.740 99 E HN 0.580 nan 8.360 nan 0.000 0.454 103 A N 1.049 123.805 122.820 -0.107 0.000 1.877 103 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 103 A C 1.707 179.272 177.584 -0.031 0.000 1.186 103 A CA 2.487 54.502 52.037 -0.037 0.000 0.620 103 A CB -0.497 18.493 19.000 -0.016 0.000 0.822 103 A HN 0.431 nan 8.150 nan 0.000 0.443 104 D N -0.234 120.130 120.400 -0.060 0.000 2.097 104 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 104 D C 2.090 178.378 176.300 -0.021 0.000 0.989 104 D CA 1.463 55.432 54.000 -0.050 0.000 0.827 104 D CB -0.619 40.127 40.800 -0.090 0.000 0.966 104 D HN 0.188 nan 8.370 nan 0.000 0.456 105 V N 1.052 120.956 119.914 -0.016 0.000 2.287 105 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 105 V C 2.528 178.679 176.094 0.095 0.000 1.053 105 V CA 1.252 63.588 62.300 0.060 0.000 1.027 105 V CB -0.450 31.466 31.823 0.156 0.000 0.646 105 V HN 0.237 nan 8.190 nan 0.000 0.447 106 L N 0.351 121.629 121.223 0.091 0.000 2.376 106 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 106 L C 2.451 179.362 176.870 0.069 0.000 1.133 106 L CA 1.334 56.237 54.840 0.105 0.000 0.816 106 L CB -0.467 41.654 42.059 0.103 0.000 0.933 106 L HN 0.598 nan 8.230 nan 0.000 0.449 107 E N 0.385 120.611 120.200 0.042 0.000 2.478 107 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 107 E C 0.383 177.000 176.600 0.029 0.000 1.045 107 E CA 0.132 56.550 56.400 0.030 0.000 0.868 107 E CB -0.063 29.646 29.700 0.014 0.000 0.885 107 E HN 0.482 nan 8.360 nan 0.000 0.505 108 D N 0.000 120.421 120.400 0.035 0.000 6.856 108 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 108 D CA 0.000 54.021 54.000 0.034 0.000 0.868 108 D CB 0.000 40.825 40.800 0.041 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683