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 1g1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFL 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 0.254 120.796 120.500 0.071 0.000 2.752 2 R HA 0.750 5.089 4.340 -0.000 0.000 0.271 2 R C -1.448 174.737 176.300 -0.191 0.000 1.026 2 R CA -0.830 55.217 56.100 -0.088 0.000 0.901 2 R CB 2.467 32.651 30.300 -0.194 0.000 1.243 2 R HN 0.751 nan 8.270 nan 0.000 0.463 3 R N 1.941 122.219 120.500 -0.369 0.000 2.207 3 R HA 0.359 4.699 4.340 -0.000 0.000 0.334 3 R C -1.487 174.483 176.300 -0.549 0.000 1.013 3 R CA -0.053 55.870 56.100 -0.295 0.000 0.858 3 R CB 0.512 30.714 30.300 -0.164 0.000 1.094 3 R HN 0.475 nan 8.270 nan 0.000 0.457 4 Y N 0.989 121.252 120.300 -0.061 0.000 2.662 4 Y HA 0.414 4.964 4.550 -0.000 0.000 0.335 4 Y C -0.197 175.612 175.900 -0.153 0.000 1.066 4 Y CA -0.920 57.131 58.100 -0.083 0.000 1.116 4 Y CB 2.041 40.449 38.460 -0.087 0.000 1.308 4 Y HN 0.436 nan 8.280 nan 0.000 0.502 5 E N 0.032 120.236 120.200 0.008 0.000 2.234 5 E HA 0.370 4.720 4.350 -0.000 0.000 0.266 5 E C -0.527 175.959 176.600 -0.190 0.000 0.877 5 E CA -0.347 55.906 56.400 -0.245 0.000 0.758 5 E CB 2.568 32.190 29.700 -0.131 0.000 1.170 5 E HN 0.408 nan 8.360 nan 0.000 0.415 6 V N 2.215 121.948 119.914 -0.303 0.000 2.331 6 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 6 V C 0.344 176.414 176.094 -0.040 0.000 1.034 6 V CA 0.534 62.745 62.300 -0.149 0.000 1.027 6 V CB -0.450 31.276 31.823 -0.162 0.000 0.667 6 V HN 0.812 nan 8.190 nan 0.000 0.457 7 N N 0.470 119.198 118.700 0.046 0.000 3.734 7 N HA -0.141 4.598 4.740 -0.000 0.000 0.293 7 N C -1.019 174.555 175.510 0.106 0.000 2.048 7 N CA 0.777 53.933 53.050 0.177 0.000 2.515 7 N CB -0.437 38.149 38.487 0.165 0.000 0.580 7 N HN 0.386 nan 8.380 nan 0.000 0.627 8 I N 1.764 122.402 120.570 0.113 0.000 2.644 8 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 8 I C -0.337 175.700 176.117 -0.133 0.000 1.180 8 I CA -0.833 60.475 61.300 0.014 0.000 1.040 8 I CB 2.347 40.393 38.000 0.077 0.000 1.255 8 I HN 0.066 nan 8.210 nan 0.000 0.422 9 V N 6.438 126.208 119.914 -0.239 0.000 2.384 9 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 9 V C -0.521 175.465 176.094 -0.179 0.000 1.020 9 V CA -0.493 61.542 62.300 -0.442 0.000 0.850 9 V CB 1.837 33.311 31.823 -0.581 0.000 0.987 9 V HN 0.360 nan 8.190 nan 0.000 0.436 10 L N 4.590 125.766 121.223 -0.079 0.000 2.342 10 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 10 L C 0.213 177.101 176.870 0.030 0.000 1.008 10 L CA -0.371 54.480 54.840 0.019 0.000 0.818 10 L CB 1.842 43.971 42.059 0.118 0.000 1.296 10 L HN 0.721 nan 8.230 nan 0.000 0.427 11 N N 4.773 123.477 118.700 0.006 0.000 2.294 11 N HA -0.025 4.714 4.740 -0.000 0.000 0.263 11 N C -1.868 173.651 175.510 0.016 0.000 1.281 11 N CA -0.502 52.550 53.050 0.003 0.000 0.846 11 N CB 0.724 39.206 38.487 -0.009 0.000 1.061 11 N HN 0.426 nan 8.380 nan 0.000 0.478 12 P HA -0.050 nan 4.420 nan 0.000 0.224 12 P C -0.395 176.895 177.300 -0.017 0.000 1.157 12 P CA 0.846 63.974 63.100 0.047 0.000 0.799 12 P CB 0.213 31.970 31.700 0.095 0.000 0.809 13 N N 0.349 119.040 118.700 -0.016 0.000 2.441 13 N HA 0.090 4.829 4.740 -0.000 0.000 0.225 13 N C 0.460 175.945 175.510 -0.042 0.000 1.208 13 N CA 0.219 53.255 53.050 -0.024 0.000 0.847 13 N CB -0.307 38.174 38.487 -0.010 0.000 1.121 13 N HN 0.179 nan 8.380 nan 0.000 0.479 14 L N 0.526 121.706 121.223 -0.071 0.000 2.642 14 L HA 0.302 4.642 4.340 -0.000 0.000 0.229 14 L C 0.728 177.551 176.870 -0.079 0.000 1.179 14 L CA -0.440 54.355 54.840 -0.074 0.000 0.834 14 L CB 0.103 42.105 42.059 -0.095 0.000 1.515 14 L HN 0.178 nan 8.230 nan 0.000 0.512 15 D N -2.917 117.441 120.400 -0.069 0.000 2.419 15 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 15 D C 0.429 176.689 176.300 -0.066 0.000 1.014 15 D CA -0.614 53.350 54.000 -0.060 0.000 0.919 15 D CB 0.863 41.641 40.800 -0.037 0.000 1.366 15 D HN 0.276 nan 8.370 nan 0.000 0.490 16 Q N 0.830 120.597 119.800 -0.055 0.000 2.124 16 Q HA -0.246 4.094 4.340 -0.000 0.000 0.215 16 Q C 1.964 177.942 176.000 -0.036 0.000 1.015 16 Q CA 2.547 58.322 55.803 -0.045 0.000 0.890 16 Q CB -0.992 27.730 28.738 -0.026 0.000 0.966 16 Q HN 0.669 nan 8.270 nan 0.000 0.412 17 S N 0.766 116.450 115.700 -0.027 0.000 2.371 17 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 17 S C 2.008 176.596 174.600 -0.020 0.000 1.029 17 S CA 1.113 59.302 58.200 -0.018 0.000 0.978 17 S CB -0.186 63.006 63.200 -0.013 0.000 0.833 17 S HN 0.382 nan 8.310 nan 0.000 0.466 18 Q N 0.944 120.726 119.800 -0.029 0.000 1.993 18 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 18 Q C 2.285 178.265 176.000 -0.034 0.000 0.984 18 Q CA 1.151 56.936 55.803 -0.029 0.000 0.837 18 Q CB -0.398 28.318 28.738 -0.036 0.000 0.902 18 Q HN 0.398 nan 8.270 nan 0.000 0.423 19 L N 0.257 121.443 121.223 -0.062 0.000 2.013 19 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 19 L C 2.288 179.143 176.870 -0.026 0.000 1.073 19 L CA 1.495 56.286 54.840 -0.082 0.000 0.753 19 L CB -0.444 41.514 42.059 -0.168 0.000 0.890 19 L HN 0.295 nan 8.230 nan 0.000 0.432 20 A N -0.664 122.147 122.820 -0.016 0.000 1.972 20 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 20 A C 2.078 179.675 177.584 0.021 0.000 1.169 20 A CA 1.737 53.781 52.037 0.012 0.000 0.635 20 A CB -0.637 18.368 19.000 0.008 0.000 0.810 20 A HN 0.459 nan 8.150 nan 0.000 0.446 21 L N -0.077 121.152 121.223 0.009 0.000 1.988 21 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 21 L C 2.257 179.140 176.870 0.021 0.000 1.071 21 L CA 2.310 57.157 54.840 0.012 0.000 0.744 21 L CB -0.777 41.284 42.059 0.003 0.000 0.893 21 L HN 0.353 nan 8.230 nan 0.000 0.433 22 E N 0.433 120.644 120.200 0.019 0.000 2.065 22 E HA -0.296 4.054 4.350 -0.000 0.000 0.201 22 E C 2.148 178.781 176.600 0.053 0.000 1.016 22 E CA 1.855 58.273 56.400 0.029 0.000 0.818 22 E CB -0.391 29.326 29.700 0.027 0.000 0.749 22 E HN 0.577 nan 8.360 nan 0.000 0.453 23 K N 0.546 120.993 120.400 0.079 0.000 2.147 23 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 23 K C 2.212 178.870 176.600 0.096 0.000 1.049 23 K CA 1.099 57.461 56.287 0.125 0.000 0.936 23 K CB -0.098 32.489 32.500 0.144 0.000 0.722 23 K HN 0.172 nan 8.250 nan 0.000 0.446 24 E N 0.915 121.152 120.200 0.062 0.000 2.152 24 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 24 E C 1.879 178.499 176.600 0.033 0.000 0.983 24 E CA 0.595 57.023 56.400 0.047 0.000 0.818 24 E CB 0.101 29.820 29.700 0.033 0.000 0.758 24 E HN 0.255 nan 8.360 nan 0.000 0.467 25 I N 0.770 121.356 120.570 0.027 0.000 2.133 25 I HA -0.277 3.892 4.170 -0.000 0.000 0.238 25 I C 2.321 178.442 176.117 0.005 0.000 1.074 25 I CA 0.902 62.210 61.300 0.014 0.000 1.342 25 I CB -0.233 37.774 38.000 0.012 0.000 1.053 25 I HN 0.149 nan 8.210 nan 0.000 0.404 26 I N 0.433 121.003 120.570 0.000 0.000 2.236 26 I HA -0.350 3.819 4.170 -0.000 0.000 0.249 26 I C 2.564 178.637 176.117 -0.074 0.000 1.102 26 I CA 1.398 62.666 61.300 -0.054 0.000 1.365 26 I CB -0.502 37.460 38.000 -0.063 0.000 1.051 26 I HN 0.407 nan 8.210 nan 0.000 0.420 27 Q N 0.226 120.019 119.800 -0.011 0.000 2.187 27 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 27 Q C 2.323 178.325 176.000 0.002 0.000 0.957 27 Q CA 0.997 56.804 55.803 0.007 0.000 0.857 27 Q CB -0.101 28.674 28.738 0.062 0.000 0.929 27 Q HN 0.551 nan 8.270 nan 0.000 0.453 28 R N 0.232 120.733 120.500 0.002 0.000 2.090 28 R HA -0.015 4.324 4.340 -0.000 0.000 0.228 28 R C 2.249 178.544 176.300 -0.008 0.000 1.110 28 R CA 0.889 56.985 56.100 -0.007 0.000 0.973 28 R CB -0.221 30.073 30.300 -0.010 0.000 0.869 28 R HN 0.154 nan 8.270 nan 0.000 0.440 29 A N 1.755 124.584 122.820 0.014 0.000 1.829 29 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 29 A C 2.155 179.799 177.584 0.101 0.000 1.207 29 A CA 1.299 53.387 52.037 0.085 0.000 0.622 29 A CB -0.984 18.054 19.000 0.064 0.000 0.846 29 A HN 0.193 nan 8.150 nan 0.000 0.447 30 L N -0.623 120.608 121.223 0.013 0.000 2.054 30 L HA -0.348 3.992 4.340 -0.000 0.000 0.220 30 L C 2.810 179.695 176.870 0.025 0.000 1.081 30 L CA 2.341 57.174 54.840 -0.011 0.000 0.780 30 L CB -0.652 41.355 42.059 -0.086 0.000 0.893 30 L HN 0.713 nan 8.230 nan 0.000 0.438 31 E N 0.460 120.664 120.200 0.007 0.000 2.015 31 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 31 E C 1.877 178.455 176.600 -0.036 0.000 0.991 31 E CA 1.696 58.093 56.400 -0.005 0.000 0.802 31 E CB -0.123 29.571 29.700 -0.010 0.000 0.759 31 E HN 0.560 nan 8.360 nan 0.000 0.447 32 N N -0.779 117.870 118.700 -0.086 0.000 2.060 32 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 32 N C 0.997 176.320 175.510 -0.311 0.000 1.028 32 N CA 1.422 54.337 53.050 -0.225 0.000 0.861 32 N CB -0.217 38.069 38.487 -0.335 0.000 1.029 32 N HN 0.230 nan 8.380 nan 0.000 0.428 33 Y N 0.311 120.584 120.300 -0.046 0.000 2.506 33 Y HA 0.165 4.715 4.550 -0.000 0.000 0.333 33 Y C 1.533 177.408 175.900 -0.042 0.000 1.177 33 Y CA -0.011 58.059 58.100 -0.050 0.000 1.292 33 Y CB -0.107 38.310 38.460 -0.072 0.000 1.124 33 Y HN 0.111 nan 8.280 nan 0.000 0.507 34 G N 0.090 108.910 108.800 0.034 0.000 2.168 34 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.257 34 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.257 34 G C 0.303 175.228 174.900 0.042 0.000 0.997 34 G CA 0.128 45.246 45.100 0.030 0.000 0.708 34 G HN 0.662 nan 8.290 nan 0.000 0.520 35 A N 0.040 122.889 122.820 0.047 0.000 2.362 35 A HA 0.716 5.036 4.320 -0.000 0.000 0.276 35 A C 0.672 178.275 177.584 0.032 0.000 1.153 35 A CA 0.353 52.413 52.037 0.038 0.000 0.813 35 A CB 0.288 19.299 19.000 0.018 0.000 1.081 35 A HN 1.167 nan 8.150 nan 0.000 0.507 36 R N 2.780 123.302 120.500 0.037 0.000 2.255 36 R HA 0.501 4.841 4.340 -0.000 0.000 0.326 36 R C -1.402 174.925 176.300 0.046 0.000 0.986 36 R CA -0.429 55.694 56.100 0.038 0.000 0.847 36 R CB 0.845 31.166 30.300 0.035 0.000 1.111 36 R HN 0.348 nan 8.270 nan 0.000 0.452 37 V N 5.215 125.165 119.914 0.058 0.000 2.470 37 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 37 V C 0.948 177.089 176.094 0.077 0.000 1.040 37 V CA 0.064 62.413 62.300 0.082 0.000 1.008 37 V CB 1.042 32.946 31.823 0.135 0.000 0.990 37 V HN 0.974 nan 8.190 nan 0.000 0.477 38 E N 3.672 123.914 120.200 0.069 0.000 2.102 38 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 38 E C 0.275 176.937 176.600 0.102 0.000 0.971 38 E CA 0.604 57.047 56.400 0.073 0.000 0.821 38 E CB 0.333 30.070 29.700 0.061 0.000 0.777 38 E HN 0.803 nan 8.360 nan 0.000 0.460 39 K N -0.204 120.275 120.400 0.133 0.000 2.572 39 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 39 K C -0.889 175.857 176.600 0.242 0.000 0.932 39 K CA -0.766 55.633 56.287 0.187 0.000 0.838 39 K CB 1.839 34.479 32.500 0.234 0.000 1.366 39 K HN -0.065 nan 8.250 nan 0.000 0.425 40 V N -1.771 118.239 119.914 0.160 0.000 2.581 40 V HA 0.681 4.801 4.120 -0.000 0.000 0.303 40 V C -0.626 175.513 176.094 0.076 0.000 1.041 40 V CA -0.556 61.763 62.300 0.032 0.000 0.907 40 V CB 1.541 33.245 31.823 -0.198 0.000 0.994 40 V HN 1.013 nan 8.190 nan 0.000 0.442 41 E N 2.022 122.275 120.200 0.089 0.000 2.293 41 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 41 E C -1.147 175.412 176.600 -0.067 0.000 0.879 41 E CA -0.586 55.801 56.400 -0.022 0.000 0.756 41 E CB 2.439 32.030 29.700 -0.181 0.000 1.208 41 E HN 0.949 nan 8.360 nan 0.000 0.428 42 E N 5.832 125.975 120.200 -0.095 0.000 2.873 42 E HA 0.115 4.465 4.350 -0.000 0.000 0.232 42 E C 0.086 176.591 176.600 -0.158 0.000 1.123 42 E CA -0.238 56.091 56.400 -0.120 0.000 0.809 42 E CB 0.587 30.254 29.700 -0.056 0.000 1.366 42 E HN 0.540 nan 8.360 nan 0.000 0.400 43 L N 2.472 123.595 121.223 -0.165 0.000 2.551 43 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 43 L C 0.956 177.698 176.870 -0.213 0.000 1.153 43 L CA 2.107 56.849 54.840 -0.163 0.000 0.851 43 L CB -1.465 40.500 42.059 -0.156 0.000 0.959 43 L HN 0.763 nan 8.230 nan 0.000 0.451 44 G N 0.018 108.530 108.800 -0.480 0.000 2.591 44 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.278 44 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.278 44 G C -0.069 174.709 174.900 -0.204 0.000 1.293 44 G CA -0.050 44.546 45.100 -0.839 0.000 0.930 44 G HN 0.217 nan 8.290 nan 0.000 0.562 45 L N -0.125 121.182 121.223 0.140 0.000 2.613 45 L HA 0.368 4.708 4.340 -0.000 0.000 0.304 45 L C 1.118 178.039 176.870 0.085 0.000 1.266 45 L CA 1.660 56.623 54.840 0.207 0.000 0.868 45 L CB -0.061 42.117 42.059 0.198 0.000 1.111 45 L HN 0.887 nan 8.230 nan 0.000 0.515 46 R N 0.599 121.158 120.500 0.098 0.000 2.594 46 R HA 0.320 4.660 4.340 -0.000 0.000 0.265 46 R C 0.625 176.924 176.300 -0.002 0.000 1.070 46 R CA -0.795 55.271 56.100 -0.057 0.000 0.909 46 R CB 1.167 31.248 30.300 -0.365 0.000 1.243 46 R HN 0.514 nan 8.270 nan 0.000 0.455 47 R N 2.308 122.786 120.500 -0.037 0.000 2.200 47 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 47 R C 0.479 176.774 176.300 -0.008 0.000 1.127 47 R CA 1.194 57.287 56.100 -0.012 0.000 0.989 47 R CB -0.611 29.676 30.300 -0.021 0.000 0.869 47 R HN 0.557 nan 8.270 nan 0.000 0.459 48 L N -3.374 117.834 121.223 -0.024 0.000 5.621 48 L HA -0.361 3.979 4.340 -0.000 0.000 0.281 48 L C 0.435 177.288 176.870 -0.029 0.000 1.106 48 L CA 0.879 55.701 54.840 -0.031 0.000 1.259 48 L CB -0.779 41.249 42.059 -0.053 0.000 2.049 48 L HN 0.281 nan 8.230 nan 0.000 0.852 49 A N -1.154 121.642 122.820 -0.039 0.000 2.591 49 A HA 0.482 4.801 4.320 -0.000 0.000 0.204 49 A C -0.582 177.123 177.584 0.202 0.000 1.410 49 A CA 0.760 52.852 52.037 0.091 0.000 1.065 49 A CB 0.507 19.608 19.000 0.169 0.000 1.362 49 A HN 1.131 nan 8.150 nan 0.000 0.566 50 Y N -1.972 118.354 120.300 0.043 0.000 2.592 50 Y HA 0.704 5.254 4.550 -0.000 0.000 0.334 50 Y C -3.218 172.708 175.900 0.043 0.000 1.136 50 Y CA -3.102 55.020 58.100 0.037 0.000 1.042 50 Y CB 0.439 38.919 38.460 0.033 0.000 1.325 50 Y HN -0.038 nan 8.280 nan 0.000 0.457 51 P HA 0.253 nan 4.420 nan 0.000 0.267 51 P C -0.678 176.623 177.300 0.002 0.000 1.209 51 P CA 0.531 63.643 63.100 0.020 0.000 0.763 51 P CB 1.132 32.868 31.700 0.061 0.000 0.816 52 I N 2.511 123.037 120.570 -0.074 0.000 2.382 52 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 52 I C 0.691 176.799 176.117 -0.016 0.000 1.002 52 I CA -0.800 60.471 61.300 -0.050 0.000 1.135 52 I CB 1.390 39.317 38.000 -0.122 0.000 1.288 52 I HN 0.519 nan 8.210 nan 0.000 0.448 53 A N 5.522 128.348 122.820 0.010 0.000 2.872 53 A HA -0.251 4.068 4.320 -0.000 0.000 0.273 53 A C 1.356 178.945 177.584 0.010 0.000 1.442 53 A CA 1.302 53.344 52.037 0.008 0.000 0.801 53 A CB -1.349 17.650 19.000 -0.002 0.000 1.031 53 A HN 0.871 nan 8.150 nan 0.000 0.582 54 K N -1.992 118.418 120.400 0.016 0.000 4.998 54 K HA -0.199 4.121 4.320 -0.000 0.000 0.444 54 K C -0.101 176.506 176.600 0.012 0.000 0.393 54 K CA 1.870 58.167 56.287 0.017 0.000 1.908 54 K CB -2.286 30.223 32.500 0.015 0.000 0.757 54 K HN 0.919 nan 8.250 nan 0.000 0.588 55 D N 3.588 123.992 120.400 0.007 0.000 2.525 55 D HA 0.025 4.665 4.640 -0.000 0.000 0.235 55 D C -1.555 174.746 176.300 0.002 0.000 1.137 55 D CA -0.320 53.685 54.000 0.008 0.000 0.868 55 D CB 0.624 41.430 40.800 0.010 0.000 1.180 55 D HN 0.199 nan 8.370 nan 0.000 0.465 56 P HA 0.095 nan 4.420 nan 0.000 0.254 56 P C -0.461 176.846 177.300 0.012 0.000 1.620 56 P CA 0.062 63.163 63.100 0.001 0.000 1.050 56 P CB 0.708 32.415 31.700 0.011 0.000 1.539 57 Q N -0.430 119.387 119.800 0.029 0.000 2.352 57 Q HA 0.596 4.936 4.340 -0.000 0.000 0.270 57 Q C -1.410 174.651 176.000 0.101 0.000 1.006 57 Q CA -0.651 55.194 55.803 0.070 0.000 0.880 57 Q CB 2.047 30.824 28.738 0.066 0.000 1.392 57 Q HN 0.148 nan 8.270 nan 0.000 0.401 58 G N 1.008 109.925 108.800 0.195 0.000 2.605 58 G HA2 0.469 4.429 3.960 -0.000 0.000 0.296 58 G HA3 0.469 4.429 3.960 -0.000 0.000 0.296 58 G C -2.307 172.773 174.900 0.301 0.000 1.304 58 G CA -0.426 44.776 45.100 0.169 0.000 0.941 58 G HN 0.482 nan 8.290 nan 0.000 0.475 59 Y N 0.912 121.236 120.300 0.039 0.000 2.385 59 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 59 Y C -0.800 175.118 175.900 0.030 0.000 0.965 59 Y CA -1.362 56.800 58.100 0.102 0.000 1.180 59 Y CB 0.498 38.984 38.460 0.042 0.000 1.139 59 Y HN 0.286 nan 8.280 nan 0.000 0.502 60 F N 6.954 126.722 119.950 -0.303 0.000 2.411 60 F HA 0.377 4.904 4.527 -0.000 0.000 0.355 60 F C -0.076 175.607 175.800 -0.194 0.000 1.117 60 F CA -0.285 57.610 58.000 -0.175 0.000 1.139 60 F CB 0.560 39.490 39.000 -0.116 0.000 1.120 60 F HN 0.305 nan 8.300 nan 0.000 0.493 61 L N 1.952 123.230 121.223 0.092 0.000 2.585 61 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 61 L C -0.113 176.965 176.870 0.347 0.000 1.085 61 L CA -0.437 54.500 54.840 0.162 0.000 0.913 61 L CB 1.569 43.812 42.059 0.306 0.000 1.638 61 L HN 0.824 nan 8.230 nan 0.000 0.531 62 W N -1.770 119.579 121.300 0.082 0.000 4.661 62 W HA 0.170 4.830 4.660 -0.000 0.000 0.161 62 W C -1.373 175.387 176.519 0.402 0.000 3.456 62 W CA 0.278 57.724 57.345 0.169 0.000 1.358 62 W CB 0.289 29.763 29.460 0.024 0.000 1.941 62 W HN 0.284 nan 8.180 nan 0.000 0.575 63 Y N 1.887 122.185 120.300 -0.003 0.000 2.543 63 Y HA -0.197 4.353 4.550 -0.000 0.000 0.026 63 Y C -0.010 175.381 175.900 -0.849 0.000 1.737 63 Y CA 0.628 58.560 58.100 -0.281 0.000 1.393 63 Y CB -1.448 36.928 38.460 -0.140 0.000 2.040 63 Y HN 0.359 nan 8.280 nan 0.000 0.260 64 Q N 2.877 122.405 119.800 -0.453 0.000 2.333 64 Q HA 0.748 5.088 4.340 -0.000 0.000 0.268 64 Q C -0.832 175.105 176.000 -0.104 0.000 1.007 64 Q CA -0.733 54.821 55.803 -0.415 0.000 0.810 64 Q CB 1.814 30.410 28.738 -0.237 0.000 1.264 64 Q HN 0.717 nan 8.270 nan 0.000 0.452 65 V N 0.675 120.552 119.914 -0.061 0.000 3.182 65 V HA 0.759 4.878 4.120 -0.000 0.000 0.311 65 V C -1.319 174.802 176.094 0.045 0.000 1.221 65 V CA -0.834 61.474 62.300 0.013 0.000 1.060 65 V CB 2.104 33.937 31.823 0.015 0.000 1.164 65 V HN 0.841 nan 8.190 nan 0.000 0.466 66 E N 1.153 121.389 120.200 0.061 0.000 2.265 66 E HA 0.741 5.091 4.350 -0.000 0.000 0.262 66 E C -0.785 175.871 176.600 0.093 0.000 0.889 66 E CA -0.379 56.062 56.400 0.069 0.000 0.789 66 E CB 1.400 31.125 29.700 0.041 0.000 1.221 66 E HN 1.021 nan 8.360 nan 0.000 0.414 67 M N 1.493 121.184 119.600 0.152 0.000 2.773 67 M HA 0.683 5.163 4.480 -0.000 0.000 0.270 67 M C -2.688 173.702 176.300 0.151 0.000 1.238 67 M CA -2.370 53.005 55.300 0.124 0.000 0.832 67 M CB 2.270 34.917 32.600 0.079 0.000 1.672 67 M HN 0.029 nan 8.290 nan 0.000 0.480 68 P HA 0.172 nan 4.420 nan 0.000 0.269 68 P C -0.605 176.736 177.300 0.068 0.000 1.263 68 P CA 0.140 63.287 63.100 0.079 0.000 0.813 68 P CB 0.486 32.218 31.700 0.053 0.000 0.868 69 E N 2.426 122.703 120.200 0.127 0.000 2.236 69 E HA -0.293 4.057 4.350 -0.000 0.000 0.205 69 E C 1.198 177.799 176.600 0.001 0.000 1.028 69 E CA 1.886 58.355 56.400 0.115 0.000 0.827 69 E CB -0.933 28.869 29.700 0.171 0.000 0.735 69 E HN 0.575 nan 8.360 nan 0.000 0.470 70 D N 0.249 120.656 120.400 0.013 0.000 2.371 70 D HA -0.132 4.507 4.640 -0.000 0.000 0.221 70 D C 1.268 177.554 176.300 -0.023 0.000 0.986 70 D CA 0.531 54.528 54.000 -0.004 0.000 0.899 70 D CB -0.057 40.751 40.800 0.013 0.000 0.902 70 D HN 0.258 nan 8.370 nan 0.000 0.530 71 R N 0.148 120.625 120.500 -0.038 0.000 2.404 71 R HA 0.174 4.513 4.340 -0.000 0.000 0.237 71 R C 2.150 178.329 176.300 -0.202 0.000 0.907 71 R CA -0.083 55.991 56.100 -0.042 0.000 1.063 71 R CB 0.563 30.922 30.300 0.098 0.000 1.134 71 R HN -0.003 nan 8.270 nan 0.000 0.529 72 V N 1.974 121.733 119.914 -0.259 0.000 2.324 72 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 72 V C 1.869 177.761 176.094 -0.336 0.000 1.060 72 V CA 1.805 63.868 62.300 -0.395 0.000 1.042 72 V CB -0.444 31.025 31.823 -0.590 0.000 0.650 72 V HN 0.376 nan 8.190 nan 0.000 0.450 73 N N -0.033 118.519 118.700 -0.248 0.000 2.171 73 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 73 N C 1.582 176.941 175.510 -0.251 0.000 1.021 73 N CA 1.490 54.417 53.050 -0.205 0.000 0.854 73 N CB -0.301 38.108 38.487 -0.131 0.000 0.994 73 N HN 0.504 nan 8.380 nan 0.000 0.426 74 D N 1.165 121.389 120.400 -0.293 0.000 2.097 74 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 74 D C 2.090 177.929 176.300 -0.769 0.000 0.989 74 D CA 0.481 54.253 54.000 -0.381 0.000 0.827 74 D CB -0.315 40.341 40.800 -0.239 0.000 0.966 74 D HN 0.127 nan 8.370 nan 0.000 0.456 75 L N 1.313 121.898 121.223 -1.063 0.000 1.989 75 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 75 L C 2.240 178.815 176.870 -0.491 0.000 1.071 75 L CA 2.196 56.411 54.840 -1.042 0.000 0.749 75 L CB -0.993 40.673 42.059 -0.654 0.000 0.890 75 L HN -0.008 nan 8.230 nan 0.000 0.431 76 A N -0.423 122.182 122.820 -0.358 0.000 1.917 76 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 76 A C 2.561 180.036 177.584 -0.181 0.000 1.182 76 A CA 2.124 54.024 52.037 -0.228 0.000 0.633 76 A CB -0.780 18.106 19.000 -0.189 0.000 0.819 76 A HN 0.558 nan 8.150 nan 0.000 0.448 77 R N -0.556 119.829 120.500 -0.192 0.000 2.083 77 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 77 R C 2.170 178.412 176.300 -0.097 0.000 1.137 77 R CA 1.972 57.998 56.100 -0.124 0.000 0.951 77 R CB -0.295 29.938 30.300 -0.112 0.000 0.851 77 R HN 0.563 nan 8.270 nan 0.000 0.434 78 E N 0.769 120.894 120.200 -0.125 0.000 2.026 78 E HA -0.215 4.134 4.350 -0.000 0.000 0.206 78 E C 1.989 178.564 176.600 -0.041 0.000 1.028 78 E CA 2.059 58.438 56.400 -0.036 0.000 0.845 78 E CB -0.501 29.212 29.700 0.022 0.000 0.772 78 E HN 0.386 nan 8.360 nan 0.000 0.462 79 L N -0.052 121.124 121.223 -0.077 0.000 2.197 79 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 79 L C 2.584 179.422 176.870 -0.054 0.000 1.095 79 L CA 1.580 56.378 54.840 -0.069 0.000 0.764 79 L CB -0.565 41.431 42.059 -0.105 0.000 0.897 79 L HN 0.126 nan 8.230 nan 0.000 0.436 80 R N 0.080 120.546 120.500 -0.058 0.000 2.115 80 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 80 R C 2.254 178.537 176.300 -0.029 0.000 1.100 80 R CA 0.835 56.909 56.100 -0.043 0.000 0.980 80 R CB -0.320 29.952 30.300 -0.047 0.000 0.875 80 R HN 0.292 nan 8.270 nan 0.000 0.445 81 I N 1.353 121.909 120.570 -0.024 0.000 2.109 81 I HA -0.356 3.814 4.170 -0.000 0.000 0.233 81 I C 0.767 176.877 176.117 -0.012 0.000 1.005 81 I CA 1.308 62.600 61.300 -0.014 0.000 1.294 81 I CB -0.548 37.448 38.000 -0.007 0.000 1.005 81 I HN 0.140 nan 8.210 nan 0.000 0.392 82 R N 2.341 122.834 120.500 -0.010 0.000 2.504 82 R HA -0.149 4.191 4.340 -0.000 0.000 0.302 82 R C 0.475 176.769 176.300 -0.009 0.000 0.893 82 R CA 0.544 56.639 56.100 -0.008 0.000 1.138 82 R CB -0.306 29.990 30.300 -0.007 0.000 0.880 82 R HN 0.401 nan 8.270 nan 0.000 0.415 83 D N 1.440 121.835 120.400 -0.008 0.000 2.354 83 D HA -0.115 4.524 4.640 -0.000 0.000 0.216 83 D C 0.944 177.239 176.300 -0.009 0.000 0.970 83 D CA 1.011 55.007 54.000 -0.008 0.000 0.905 83 D CB 0.133 40.929 40.800 -0.006 0.000 0.903 83 D HN 0.441 nan 8.370 nan 0.000 0.508 84 N N -0.184 118.511 118.700 -0.009 0.000 2.325 84 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 84 N C -0.332 175.172 175.510 -0.010 0.000 1.088 84 N CA 0.135 53.180 53.050 -0.009 0.000 0.879 84 N CB 1.115 39.598 38.487 -0.008 0.000 0.983 84 N HN 0.044 nan 8.380 nan 0.000 0.471 85 V N 3.305 123.212 119.914 -0.013 0.000 2.353 85 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 85 V C 1.128 177.205 176.094 -0.027 0.000 1.049 85 V CA -0.258 62.030 62.300 -0.020 0.000 0.896 85 V CB 0.705 32.516 31.823 -0.021 0.000 1.025 85 V HN 0.227 nan 8.190 nan 0.000 0.475 86 R N 3.217 123.694 120.500 -0.039 0.000 2.472 86 R HA 0.535 4.875 4.340 -0.000 0.000 0.279 86 R C 0.496 176.772 176.300 -0.040 0.000 0.953 86 R CA -0.575 55.505 56.100 -0.034 0.000 1.088 86 R CB 0.634 30.914 30.300 -0.033 0.000 1.197 86 R HN 0.497 nan 8.270 nan 0.000 0.536 87 R N 0.543 121.011 120.500 -0.054 0.000 2.868 87 R HA 0.256 4.596 4.340 -0.000 0.000 0.262 87 R C -2.172 174.098 176.300 -0.051 0.000 1.163 87 R CA -0.295 55.776 56.100 -0.049 0.000 1.105 87 R CB 2.054 32.313 30.300 -0.068 0.000 1.270 87 R HN 0.024 nan 8.270 nan 0.000 0.437 88 V N 5.531 125.425 119.914 -0.033 0.000 2.569 88 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 88 V C -0.644 175.435 176.094 -0.024 0.000 1.044 88 V CA -0.565 61.713 62.300 -0.037 0.000 0.874 88 V CB 1.856 33.644 31.823 -0.057 0.000 1.002 88 V HN 0.848 nan 8.190 nan 0.000 0.424 89 M N 6.414 126.009 119.600 -0.008 0.000 2.124 89 M HA 0.651 5.130 4.480 -0.000 0.000 0.280 89 M C -1.891 174.409 176.300 -0.000 0.000 0.954 89 M CA -0.305 54.998 55.300 0.006 0.000 0.958 89 M CB 1.600 34.228 32.600 0.046 0.000 1.611 89 M HN 0.414 nan 8.290 nan 0.000 0.449 90 V N 4.845 124.741 119.914 -0.029 0.000 2.617 90 V HA 0.756 4.876 4.120 -0.000 0.000 0.298 90 V C -0.404 175.711 176.094 0.034 0.000 1.048 90 V CA -0.596 61.684 62.300 -0.033 0.000 0.964 90 V CB 1.753 33.502 31.823 -0.124 0.000 1.004 90 V HN 0.704 nan 8.190 nan 0.000 0.466 91 V N 3.013 122.989 119.914 0.104 0.000 2.851 91 V HA 0.337 4.457 4.120 -0.000 0.000 0.307 91 V C -0.460 175.762 176.094 0.214 0.000 1.129 91 V CA -1.331 61.055 62.300 0.143 0.000 0.932 91 V CB 2.377 34.259 31.823 0.098 0.000 1.024 91 V HN 0.880 nan 8.190 nan 0.000 0.426 92 K N 2.086 122.590 120.400 0.174 0.000 2.447 92 K HA 0.285 4.605 4.320 -0.000 0.000 0.281 92 K C 0.383 176.949 176.600 -0.057 0.000 1.031 92 K CA 0.175 56.441 56.287 -0.035 0.000 1.019 92 K CB 0.342 32.816 32.500 -0.043 0.000 0.918 92 K HN 0.705 nan 8.250 nan 0.000 0.476 93 S N 2.856 118.474 115.700 -0.138 0.000 2.573 93 S HA 0.045 4.515 4.470 -0.000 0.000 0.277 93 S C -0.251 174.333 174.600 -0.026 0.000 1.346 93 S CA -0.390 57.781 58.200 -0.048 0.000 1.034 93 S CB 0.415 63.576 63.200 -0.065 0.000 0.879 93 S HN 0.435 nan 8.310 nan 0.000 0.528 94 Q N 0.510 120.326 119.800 0.026 0.000 2.391 94 Q HA 0.288 4.627 4.340 -0.000 0.000 0.279 94 Q C -1.365 174.671 176.000 0.060 0.000 1.028 94 Q CA -0.993 54.831 55.803 0.034 0.000 0.836 94 Q CB 1.351 30.114 28.738 0.042 0.000 1.414 94 Q HN 0.458 nan 8.270 nan 0.000 0.397 95 E N 2.937 123.172 120.200 0.058 0.000 2.436 95 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 95 E C -1.959 174.697 176.600 0.094 0.000 1.063 95 E CA -1.073 55.366 56.400 0.066 0.000 0.944 95 E CB -0.023 29.711 29.700 0.056 0.000 0.950 95 E HN 0.365 nan 8.360 nan 0.000 0.444 96 P HA 0.085 nan 4.420 nan 0.000 0.271 96 P C -0.666 176.710 177.300 0.127 0.000 1.216 96 P CA -0.157 63.002 63.100 0.097 0.000 0.776 96 P CB 0.288 32.021 31.700 0.054 0.000 0.881 97 F N 5.644 125.601 119.950 0.013 0.000 2.371 97 F HA 0.413 4.940 4.527 -0.000 0.000 0.363 97 F C 0.690 176.494 175.800 0.006 0.000 1.122 97 F CA -0.311 57.695 58.000 0.009 0.000 1.129 97 F CB -0.104 38.902 39.000 0.010 0.000 1.173 97 F HN 0.471 nan 8.300 nan 0.000 0.489 98 L N 0.000 120.936 121.223 -0.478 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.630 54.840 -0.350 0.000 0.813 98 L CB 0.000 41.875 42.059 -0.306 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502