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 3ccr_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 Q N 4.802 124.579 119.800 -0.037 0.000 2.257 2 Q HA 0.764 5.104 4.340 -0.000 0.000 0.255 2 Q C -0.865 175.095 176.000 -0.067 0.000 0.920 2 Q CA -0.015 55.761 55.803 -0.045 0.000 0.927 2 Q CB 1.868 30.599 28.738 -0.011 0.000 1.229 2 Q HN 0.893 nan 8.270 nan 0.000 0.433 3 M N 0.626 120.144 119.600 -0.136 0.000 2.274 3 M HA 0.482 4.962 4.480 -0.000 0.000 0.272 3 M C -2.881 173.290 176.300 -0.215 0.000 1.053 3 M CA -1.889 53.318 55.300 -0.154 0.000 0.978 3 M CB 2.759 35.221 32.600 -0.230 0.000 1.836 3 M HN 0.112 nan 8.290 nan 0.000 0.484 4 P HA 0.052 nan 4.420 nan 0.000 0.278 4 P C -0.468 176.576 177.300 -0.428 0.000 1.268 4 P CA 0.383 63.328 63.100 -0.258 0.000 0.813 4 P CB 0.663 32.236 31.700 -0.211 0.000 1.180 5 R N -2.423 117.842 120.500 -0.391 0.000 2.551 5 R HA 0.180 4.520 4.340 -0.000 0.000 0.316 5 R C 0.222 176.329 176.300 -0.321 0.000 0.934 5 R CA 0.232 56.120 56.100 -0.352 0.000 1.117 5 R CB 0.576 30.797 30.300 -0.132 0.000 1.626 5 R HN 0.150 nan 8.270 nan 0.000 0.513 6 R N 1.788 122.130 120.500 -0.263 0.000 2.651 6 R HA 0.280 4.620 4.340 -0.000 0.000 0.282 6 R C -1.265 175.081 176.300 0.077 0.000 1.565 6 R CA -0.366 55.692 56.100 -0.071 0.000 1.661 6 R CB 0.428 30.713 30.300 -0.025 0.000 1.189 6 R HN 0.055 nan 8.270 nan 0.000 0.621 7 F N -1.562 118.417 119.950 0.049 0.000 2.640 7 F HA 0.571 5.098 4.527 -0.000 0.000 0.324 7 F C -0.308 175.568 175.800 0.125 0.000 1.077 7 F CA -2.147 55.898 58.000 0.074 0.000 0.965 7 F CB 0.649 39.688 39.000 0.064 0.000 1.351 7 F HN -0.154 nan 8.300 nan 0.000 0.487 8 N N 0.213 119.076 118.700 0.271 0.000 2.487 8 N HA 0.552 5.292 4.740 -0.000 0.000 0.292 8 N C -0.793 174.691 175.510 -0.043 0.000 1.108 8 N CA 0.116 53.260 53.050 0.157 0.000 0.956 8 N CB 1.924 40.512 38.487 0.169 0.000 1.176 8 N HN 0.880 nan 8.380 nan 0.000 0.484 9 T N 0.209 114.743 114.554 -0.034 0.000 2.722 9 T HA 0.103 4.453 4.350 -0.000 0.000 0.314 9 T C -1.865 172.609 174.700 -0.377 0.000 1.675 9 T CA -0.619 61.353 62.100 -0.212 0.000 1.003 9 T CB 0.063 68.743 68.868 -0.314 0.000 1.602 9 T HN 0.336 nan 8.240 nan 0.000 0.496 10 Y N 1.847 121.875 120.300 -0.452 0.000 2.393 10 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 10 Y C 0.314 176.182 175.900 -0.054 0.000 1.029 10 Y CA -0.409 57.519 58.100 -0.287 0.000 1.239 10 Y CB 0.302 38.767 38.460 0.010 0.000 1.170 10 Y HN 0.770 nan 8.280 nan 0.000 0.515 11 C N 10.798 129.870 119.300 -0.380 0.000 2.223 11 C HA 0.371 4.831 4.460 -0.000 0.000 0.324 11 C C -1.241 173.464 174.990 -0.476 0.000 1.196 11 C CA -2.205 56.702 59.018 -0.185 0.000 1.628 11 C CB -0.239 27.477 27.740 -0.041 0.000 2.229 11 C HN 0.791 nan 8.230 nan 0.000 0.486 12 P HA -0.050 nan 4.420 nan 0.000 0.244 12 P C 0.411 177.761 177.300 0.084 0.000 1.211 12 P CA 1.219 64.285 63.100 -0.057 0.000 0.760 12 P CB -0.311 31.454 31.700 0.108 0.000 0.961 13 H N -2.635 116.376 119.070 -0.098 0.000 2.528 13 H HA 0.245 4.801 4.556 -0.000 0.000 0.282 13 H C 0.985 176.278 175.328 -0.058 0.000 1.097 13 H CA -0.370 55.657 56.048 -0.035 0.000 1.121 13 H CB 0.407 30.179 29.762 0.017 0.000 1.590 13 H HN 0.215 nan 8.280 nan 0.000 0.553 14 C N 0.190 119.487 119.300 -0.006 0.000 4.498 14 C HA 0.099 4.559 4.460 -0.000 0.000 0.505 14 C C 0.619 175.581 174.990 -0.048 0.000 1.553 14 C CA 0.000 58.998 59.018 -0.034 0.000 2.306 14 C CB -0.072 27.636 27.740 -0.052 0.000 3.422 14 C HN 0.725 nan 8.230 nan 0.000 0.612 15 N N 2.046 120.678 118.700 -0.113 0.000 2.780 15 N HA -0.142 4.598 4.740 -0.000 0.000 0.247 15 N C -0.373 175.201 175.510 0.107 0.000 1.076 15 N CA 1.683 54.745 53.050 0.021 0.000 0.688 15 N CB -0.821 37.713 38.487 0.078 0.000 0.957 15 N HN 0.941 nan 8.380 nan 0.000 0.551 16 E N -1.489 118.744 120.200 0.055 0.000 2.238 16 E HA 0.288 4.638 4.350 -0.000 0.000 0.252 16 E C -1.568 175.197 176.600 0.276 0.000 1.317 16 E CA -0.801 55.724 56.400 0.209 0.000 0.921 16 E CB 0.806 30.576 29.700 0.117 0.000 1.626 16 E HN 0.156 nan 8.360 nan 0.000 0.488 17 H N -0.210 118.925 119.070 0.107 0.000 2.547 17 H HA 0.559 5.114 4.556 -0.000 0.000 0.342 17 H C -0.751 174.625 175.328 0.080 0.000 1.048 17 H CA -0.020 56.100 56.048 0.120 0.000 1.204 17 H CB 1.742 31.590 29.762 0.145 0.000 1.493 17 H HN 0.387 nan 8.280 nan 0.000 0.511 18 Q N 0.877 120.708 119.800 0.051 0.000 2.814 18 Q HA 0.226 4.566 4.340 -0.000 0.000 0.322 18 Q C -0.964 175.071 176.000 0.058 0.000 0.888 18 Q CA -1.050 54.778 55.803 0.041 0.000 0.768 18 Q CB 2.558 31.286 28.738 -0.017 0.000 1.443 18 Q HN 0.597 nan 8.270 nan 0.000 0.497 19 E N 0.615 120.846 120.200 0.052 0.000 2.259 19 E HA 0.176 4.526 4.350 -0.000 0.000 0.281 19 E C -1.040 175.599 176.600 0.064 0.000 1.037 19 E CA 0.050 56.521 56.400 0.118 0.000 0.854 19 E CB 0.596 30.355 29.700 0.097 0.000 1.051 19 E HN 0.388 nan 8.360 nan 0.000 0.409 20 H N 2.076 121.270 119.070 0.207 0.000 2.580 20 H HA 0.352 4.908 4.556 -0.000 0.000 0.324 20 H C -0.531 174.834 175.328 0.062 0.000 1.436 20 H CA -0.506 55.656 56.048 0.190 0.000 1.464 20 H CB 1.137 31.119 29.762 0.367 0.000 1.752 20 H HN 0.478 nan 8.280 nan 0.000 0.726 21 E N 0.553 120.823 120.200 0.116 0.000 2.260 21 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 21 E C -1.256 175.238 176.600 -0.177 0.000 0.887 21 E CA -0.519 55.839 56.400 -0.070 0.000 0.777 21 E CB 1.320 30.992 29.700 -0.047 0.000 1.205 21 E HN 0.352 nan 8.360 nan 0.000 0.414 22 V N 4.529 124.271 119.914 -0.285 0.000 2.248 22 V HA 0.041 4.161 4.120 -0.000 0.000 0.309 22 V C 0.627 176.741 176.094 0.034 0.000 1.722 22 V CA 0.071 62.237 62.300 -0.223 0.000 1.693 22 V CB -0.422 31.251 31.823 -0.249 0.000 1.470 22 V HN 0.570 nan 8.190 nan 0.000 0.518 23 E N 2.939 123.111 120.200 -0.047 0.000 2.161 23 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 23 E C 0.480 177.036 176.600 -0.073 0.000 1.185 23 E CA 0.027 56.380 56.400 -0.079 0.000 0.938 23 E CB 0.304 29.969 29.700 -0.059 0.000 1.023 23 E HN 0.575 nan 8.360 nan 0.000 0.433 24 K N 1.938 122.192 120.400 -0.244 0.000 2.285 24 K HA 0.038 4.358 4.320 -0.000 0.000 0.255 24 K C -0.435 176.096 176.600 -0.116 0.000 1.000 24 K CA -0.343 55.803 56.287 -0.235 0.000 0.887 24 K CB 0.649 32.780 32.500 -0.616 0.000 0.997 24 K HN 0.220 nan 8.250 nan 0.000 0.510 25 V N 3.349 123.226 119.914 -0.062 0.000 2.461 25 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 25 V C -0.029 176.035 176.094 -0.050 0.000 1.047 25 V CA -0.080 62.198 62.300 -0.036 0.000 0.955 25 V CB 0.957 32.779 31.823 -0.001 0.000 0.988 25 V HN 0.678 nan 8.190 nan 0.000 0.471 26 R N 3.308 123.782 120.500 -0.043 0.000 2.513 26 R HA 0.378 4.718 4.340 -0.000 0.000 0.283 26 R C -0.169 176.117 176.300 -0.024 0.000 1.535 26 R CA -0.295 55.781 56.100 -0.040 0.000 1.315 26 R CB 1.506 31.776 30.300 -0.050 0.000 1.163 26 R HN 0.715 nan 8.270 nan 0.000 0.573 27 S N 0.272 115.962 115.700 -0.017 0.000 2.587 27 S HA 0.215 4.685 4.470 -0.000 0.000 0.260 27 S C 0.842 175.437 174.600 -0.008 0.000 1.353 27 S CA -0.244 57.951 58.200 -0.008 0.000 0.995 27 S CB 0.830 64.027 63.200 -0.004 0.000 0.912 27 S HN 0.635 nan 8.310 nan 0.000 0.568 28 G N -0.224 108.575 108.800 -0.003 0.000 2.511 28 G HA2 0.522 4.482 3.960 -0.000 0.000 0.316 28 G HA3 0.522 4.482 3.960 -0.000 0.000 0.316 28 G C -0.528 174.369 174.900 -0.003 0.000 1.210 28 G CA -0.706 44.392 45.100 -0.003 0.000 0.969 28 G HN 0.605 nan 8.290 nan 0.000 0.492 29 R N -0.324 120.174 120.500 -0.005 0.000 2.500 29 R HA 0.198 4.538 4.340 -0.000 0.000 0.275 29 R C -0.017 176.281 176.300 -0.003 0.000 1.051 29 R CA -0.374 55.722 56.100 -0.006 0.000 1.088 29 R CB 0.567 30.862 30.300 -0.009 0.000 1.063 29 R HN 0.560 nan 8.270 nan 0.000 0.511 30 Q N 1.684 121.480 119.800 -0.007 0.000 2.263 30 Q HA -0.014 4.326 4.340 -0.000 0.000 0.270 30 Q C 1.142 177.139 176.000 -0.005 0.000 1.104 30 Q CA 0.337 56.136 55.803 -0.006 0.000 0.909 30 Q CB 0.988 29.717 28.738 -0.016 0.000 1.214 30 Q HN 0.803 nan 8.270 nan 0.000 0.400 31 T N -0.260 114.296 114.554 0.004 0.000 2.737 31 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 31 T C 1.572 176.274 174.700 0.003 0.000 1.040 31 T CA 1.029 63.133 62.100 0.007 0.000 1.142 31 T CB -0.314 68.564 68.868 0.017 0.000 0.861 31 T HN 0.942 nan 8.240 nan 0.000 0.456 32 G N 1.331 110.130 108.800 -0.002 0.000 2.304 32 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.252 32 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.252 32 G C 0.862 175.763 174.900 0.002 0.000 1.014 32 G CA 0.567 45.661 45.100 -0.009 0.000 0.619 32 G HN 0.587 nan 8.290 nan 0.000 0.525 33 M N 0.202 119.812 119.600 0.016 0.000 2.494 33 M HA 0.349 4.829 4.480 -0.000 0.000 0.232 33 M C 1.133 177.464 176.300 0.052 0.000 1.137 33 M CA 0.275 55.593 55.300 0.029 0.000 1.012 33 M CB 0.359 32.976 32.600 0.028 0.000 1.567 33 M HN 0.055 nan 8.290 nan 0.000 0.486 34 K N -0.175 120.258 120.400 0.055 0.000 2.118 34 K HA -0.019 4.301 4.320 -0.000 0.000 0.240 34 K C 0.443 177.129 176.600 0.143 0.000 1.035 34 K CA 0.014 56.361 56.287 0.100 0.000 0.899 34 K CB 0.256 32.807 32.500 0.085 0.000 1.085 34 K HN 0.194 nan 8.250 nan 0.000 0.498 35 W N 1.472 122.786 121.300 0.023 0.000 2.355 35 W HA -0.157 4.503 4.660 -0.000 0.000 0.309 35 W C 1.369 177.918 176.519 0.051 0.000 1.206 35 W CA 1.134 58.500 57.345 0.035 0.000 1.284 35 W CB -0.388 29.094 29.460 0.036 0.000 1.145 35 W HN 0.560 nan 8.180 nan 0.000 0.502 36 I N 1.352 121.739 120.570 -0.305 0.000 2.567 36 I HA -0.267 3.903 4.170 -0.000 0.000 0.257 36 I C 1.945 177.878 176.117 -0.307 0.000 1.184 36 I CA 1.811 62.808 61.300 -0.505 0.000 1.451 36 I CB -0.547 37.261 38.000 -0.320 0.000 1.089 36 I HN 0.019 nan 8.210 nan 0.000 0.441 37 D N 0.402 120.697 120.400 -0.174 0.000 2.123 37 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 37 D C 1.990 178.238 176.300 -0.088 0.000 0.976 37 D CA 1.012 54.941 54.000 -0.120 0.000 0.831 37 D CB -0.154 40.607 40.800 -0.065 0.000 0.974 37 D HN 0.488 nan 8.370 nan 0.000 0.469 38 R N 0.957 121.417 120.500 -0.067 0.000 2.307 38 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 38 R C 1.885 178.160 176.300 -0.042 0.000 1.000 38 R CA 0.478 56.562 56.100 -0.028 0.000 1.023 38 R CB -0.208 30.103 30.300 0.018 0.000 0.908 38 R HN 0.191 nan 8.270 nan 0.000 0.473 39 Q N 1.222 120.951 119.800 -0.118 0.000 2.391 39 Q HA 0.054 4.394 4.340 -0.000 0.000 0.211 39 Q C 2.059 178.187 176.000 0.213 0.000 0.908 39 Q CA 0.186 55.942 55.803 -0.080 0.000 0.920 39 Q CB 0.343 28.849 28.738 -0.386 0.000 1.056 39 Q HN 0.307 nan 8.270 nan 0.000 0.523 40 R N 0.510 121.080 120.500 0.117 0.000 2.093 40 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 40 R C 0.540 176.915 176.300 0.125 0.000 1.101 40 R CA 1.134 57.309 56.100 0.125 0.000 0.979 40 R CB 0.263 30.401 30.300 -0.270 0.000 0.877 40 R HN 0.189 nan 8.270 nan 0.000 0.441 41 E N -0.098 120.126 120.200 0.040 0.000 2.301 41 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 41 E C 0.799 177.421 176.600 0.036 0.000 1.171 41 E CA -0.045 56.371 56.400 0.027 0.000 1.142 41 E CB 0.469 30.170 29.700 0.002 0.000 1.218 41 E HN 0.224 nan 8.360 nan 0.000 0.448 42 R N -0.202 120.334 120.500 0.061 0.000 4.126 42 R HA 0.094 4.434 4.340 -0.000 0.000 0.128 42 R C -0.144 176.161 176.300 0.008 0.000 0.687 42 R CA -0.145 55.972 56.100 0.029 0.000 1.049 42 R CB 0.333 30.643 30.300 0.017 0.000 1.559 42 R HN -0.032 nan 8.270 nan 0.000 0.455 43 N N 1.095 119.792 118.700 -0.005 0.000 3.243 43 N HA 0.199 4.939 4.740 -0.000 0.000 0.310 43 N C -1.661 173.856 175.510 0.013 0.000 1.313 43 N CA 0.261 53.203 53.050 -0.180 0.000 1.204 43 N CB 1.152 39.149 38.487 -0.818 0.000 1.483 43 N HN 0.081 nan 8.380 nan 0.000 0.553 44 S N -1.103 114.626 115.700 0.049 0.000 2.533 44 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 44 S C 0.058 174.676 174.600 0.031 0.000 1.143 44 S CA -0.736 57.509 58.200 0.074 0.000 0.891 44 S CB 2.222 65.490 63.200 0.113 0.000 1.105 44 S HN 0.463 nan 8.310 nan 0.000 0.468 45 G N 0.855 109.671 108.800 0.025 0.000 2.428 45 G HA2 0.465 4.425 3.960 -0.000 0.000 0.305 45 G HA3 0.465 4.425 3.960 -0.000 0.000 0.305 45 G C -1.316 173.591 174.900 0.012 0.000 1.260 45 G CA -0.918 44.190 45.100 0.013 0.000 0.853 45 G HN 0.709 nan 8.290 nan 0.000 0.480 46 I N 2.230 122.804 120.570 0.007 0.000 2.906 46 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 46 I C 1.649 177.770 176.117 0.007 0.000 1.221 46 I CA 1.853 63.157 61.300 0.006 0.000 1.435 46 I CB -0.589 37.413 38.000 0.003 0.000 1.345 46 I HN 1.462 nan 8.210 nan 0.000 0.558 47 G N 5.868 114.673 108.800 0.008 0.000 2.564 47 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.273 47 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.273 47 G C 0.014 174.922 174.900 0.014 0.000 1.242 47 G CA 0.024 45.129 45.100 0.009 0.000 0.951 47 G HN 0.762 nan 8.290 nan 0.000 0.564 48 N N 1.383 120.091 118.700 0.014 0.000 2.407 48 N HA 0.299 5.039 4.740 -0.000 0.000 0.250 48 N C 0.492 176.014 175.510 0.020 0.000 1.236 48 N CA 0.696 53.758 53.050 0.020 0.000 0.879 48 N CB 0.429 38.925 38.487 0.015 0.000 1.088 48 N HN 0.423 nan 8.380 nan 0.000 0.450 49 D N 1.989 122.413 120.400 0.041 0.000 2.462 49 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 49 D C 1.271 177.569 176.300 -0.003 0.000 1.173 49 D CA 0.411 54.433 54.000 0.036 0.000 0.831 49 D CB -0.006 40.867 40.800 0.121 0.000 1.001 49 D HN 0.701 nan 8.370 nan 0.000 0.499 50 G N 2.949 111.753 108.800 0.008 0.000 2.650 50 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.264 50 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.264 50 G C 0.993 175.923 174.900 0.049 0.000 1.263 50 G CA 0.316 45.411 45.100 -0.008 0.000 0.960 50 G HN 0.354 nan 8.290 nan 0.000 0.548 51 K N 0.612 121.049 120.400 0.062 0.000 2.366 51 K HA 0.321 4.641 4.320 -0.000 0.000 0.198 51 K C 1.562 178.372 176.600 0.350 0.000 1.044 51 K CA 1.103 57.489 56.287 0.165 0.000 0.973 51 K CB -0.073 32.525 32.500 0.163 0.000 0.767 51 K HN 0.413 nan 8.250 nan 0.000 0.475 52 F N 1.858 121.790 119.950 -0.030 0.000 2.913 52 F HA 0.140 4.667 4.527 -0.000 0.000 0.293 52 F C 0.167 175.951 175.800 -0.028 0.000 1.223 52 F CA -0.719 57.258 58.000 -0.038 0.000 1.393 52 F CB 0.385 39.356 39.000 -0.050 0.000 1.102 52 F HN 0.069 nan 8.300 nan 0.000 0.524 53 S N -1.021 114.765 115.700 0.143 0.000 2.822 53 S HA 0.076 4.545 4.470 -0.000 0.000 0.251 53 S C 0.025 174.654 174.600 0.048 0.000 0.946 53 S CA -0.518 57.725 58.200 0.071 0.000 1.377 53 S CB 0.344 63.581 63.200 0.061 0.000 1.230 53 S HN 0.166 nan 8.310 nan 0.000 0.671 54 K N 2.564 122.998 120.400 0.057 0.000 2.156 54 K HA 0.586 4.906 4.320 -0.000 0.000 0.271 54 K C -0.445 176.164 176.600 0.015 0.000 0.995 54 K CA -0.425 55.886 56.287 0.039 0.000 0.890 54 K CB 1.774 34.308 32.500 0.057 0.000 1.073 54 K HN 0.167 nan 8.250 nan 0.000 0.454 55 V N 0.913 120.833 119.914 0.011 0.000 2.588 55 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 55 V C -2.099 173.998 176.094 0.005 0.000 1.042 55 V CA -2.038 60.262 62.300 0.001 0.000 0.877 55 V CB 0.641 32.462 31.823 -0.003 0.000 0.996 55 V HN 0.700 nan 8.190 nan 0.000 0.425 56 P HA 0.335 nan 4.420 nan 0.000 0.277 56 P C 0.334 177.638 177.300 0.007 0.000 1.276 56 P CA 0.825 63.928 63.100 0.005 0.000 0.870 56 P CB 0.022 31.722 31.700 0.000 0.000 0.921 57 G N -2.033 106.772 108.800 0.008 0.000 3.015 57 G HA2 0.576 4.536 3.960 -0.000 0.000 0.281 57 G HA3 0.576 4.536 3.960 -0.000 0.000 0.281 57 G C -0.426 174.478 174.900 0.008 0.000 1.386 57 G CA -0.402 44.703 45.100 0.009 0.000 0.959 57 G HN 0.688 nan 8.290 nan 0.000 0.522 58 G N -0.680 108.125 108.800 0.008 0.000 2.484 58 G HA2 0.417 4.377 3.960 -0.000 0.000 0.235 58 G HA3 0.417 4.377 3.960 -0.000 0.000 0.235 58 G C -0.807 174.098 174.900 0.008 0.000 1.282 58 G CA 0.107 45.211 45.100 0.007 0.000 0.857 58 G HN 0.481 nan 8.290 nan 0.000 0.571 59 D N -0.430 119.974 120.400 0.007 0.000 2.392 59 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 59 D C 0.076 176.382 176.300 0.008 0.000 1.013 59 D CA -0.689 53.315 54.000 0.008 0.000 0.993 59 D CB 1.157 41.961 40.800 0.006 0.000 1.219 59 D HN 0.201 nan 8.370 nan 0.000 0.538 60 K N 1.265 121.670 120.400 0.010 0.000 2.355 60 K HA 0.191 4.511 4.320 -0.000 0.000 0.270 60 K C -1.816 174.788 176.600 0.008 0.000 1.003 60 K CA -1.285 55.008 56.287 0.011 0.000 0.957 60 K CB 0.475 32.983 32.500 0.013 0.000 0.939 60 K HN 0.204 nan 8.250 nan 0.000 0.482 61 P HA 0.038 nan 4.420 nan 0.000 0.271 61 P C -1.005 176.299 177.300 0.006 0.000 1.535 61 P CA 0.155 63.260 63.100 0.007 0.000 0.820 61 P CB 0.229 31.934 31.700 0.009 0.000 1.606 62 T N -1.068 113.489 114.554 0.005 0.000 2.843 62 T HA 0.170 4.520 4.350 -0.000 0.000 0.324 62 T C -1.434 173.265 174.700 -0.001 0.000 1.860 62 T CA -0.860 61.240 62.100 0.000 0.000 1.021 62 T CB 1.369 70.239 68.868 0.004 0.000 1.858 62 T HN -0.103 nan 8.240 nan 0.000 0.521 63 K N 1.228 121.621 120.400 -0.012 0.000 2.400 63 K HA 0.606 4.926 4.320 -0.000 0.000 0.246 63 K C 0.449 177.029 176.600 -0.032 0.000 0.995 63 K CA -0.882 55.397 56.287 -0.014 0.000 0.840 63 K CB 2.249 34.739 32.500 -0.016 0.000 1.293 63 K HN 0.488 nan 8.250 nan 0.000 0.445 64 K N 0.783 121.168 120.400 -0.025 0.000 2.822 64 K HA 0.188 4.508 4.320 -0.000 0.000 0.237 64 K C -0.042 176.473 176.600 -0.142 0.000 1.128 64 K CA 0.475 56.733 56.287 -0.048 0.000 1.317 64 K CB -0.009 32.500 32.500 0.015 0.000 1.759 64 K HN 0.502 nan 8.250 nan 0.000 0.520 65 T N 0.631 115.099 114.554 -0.143 0.000 3.105 65 T HA 0.154 4.504 4.350 -0.000 0.000 0.321 65 T C -1.810 172.854 174.700 -0.061 0.000 1.135 65 T CA -0.816 61.165 62.100 -0.198 0.000 1.053 65 T CB 1.815 70.362 68.868 -0.536 0.000 1.133 65 T HN 0.343 nan 8.240 nan 0.000 0.463 66 D N 2.532 122.926 120.400 -0.010 0.000 2.502 66 D HA 0.746 5.386 4.640 -0.000 0.000 0.249 66 D C -0.567 175.785 176.300 0.085 0.000 1.092 66 D CA -0.403 53.622 54.000 0.042 0.000 0.839 66 D CB 0.930 41.750 40.800 0.033 0.000 1.264 66 D HN 0.418 nan 8.370 nan 0.000 0.511 67 L N 1.878 123.177 121.223 0.126 0.000 2.532 67 L HA 0.654 4.994 4.340 -0.000 0.000 0.245 67 L C -0.514 176.449 176.870 0.155 0.000 1.319 67 L CA -1.100 53.850 54.840 0.184 0.000 1.365 67 L CB 1.185 43.445 42.059 0.335 0.000 1.736 67 L HN 0.248 nan 8.230 nan 0.000 0.517 68 K N 0.414 120.938 120.400 0.208 0.000 2.323 68 K HA 0.182 4.502 4.320 -0.000 0.000 0.360 68 K C -2.011 174.687 176.600 0.164 0.000 1.549 68 K CA -0.397 55.966 56.287 0.127 0.000 1.091 68 K CB 0.419 32.952 32.500 0.055 0.000 1.414 68 K HN 0.303 nan 8.250 nan 0.000 0.485 69 Y N 2.947 123.157 120.300 -0.151 0.000 2.730 69 Y HA 0.109 4.659 4.550 -0.000 0.000 0.354 69 Y C 0.682 176.639 175.900 0.096 0.000 1.139 69 Y CA -0.220 57.868 58.100 -0.020 0.000 1.516 69 Y CB 0.289 38.603 38.460 -0.242 0.000 1.204 69 Y HN 0.062 nan 8.280 nan 0.000 0.520 70 R N 2.499 123.098 120.500 0.165 0.000 2.220 70 R HA 0.173 4.513 4.340 -0.000 0.000 0.340 70 R C -0.502 175.748 176.300 -0.082 0.000 1.076 70 R CA -0.377 55.739 56.100 0.028 0.000 0.920 70 R CB 0.520 30.814 30.300 -0.009 0.000 1.062 70 R HN 0.600 nan 8.270 nan 0.000 0.469 71 C N 2.391 121.531 119.300 -0.266 0.000 2.576 71 C HA 0.213 4.673 4.460 -0.000 0.000 0.401 71 C C 1.637 176.504 174.990 -0.204 0.000 1.314 71 C CA -0.339 58.393 59.018 -0.476 0.000 1.855 71 C CB -0.088 27.305 27.740 -0.578 0.000 2.537 71 C HN 0.898 nan 8.230 nan 0.000 0.578 72 G N 4.122 112.832 108.800 -0.149 0.000 2.819 72 G HA2 0.194 4.154 3.960 -0.000 0.000 0.272 72 G HA3 0.194 4.154 3.960 -0.000 0.000 0.272 72 G C 0.450 175.315 174.900 -0.058 0.000 0.701 72 G CA 0.766 45.821 45.100 -0.075 0.000 2.095 72 G HN 1.006 nan 8.290 nan 0.000 0.577 73 E N -0.975 119.190 120.200 -0.058 0.000 2.201 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.271 73 E C 2.092 178.675 176.600 -0.028 0.000 1.080 73 E CA 0.385 56.763 56.400 -0.036 0.000 1.952 73 E CB -0.825 28.855 29.700 -0.034 0.000 3.129 73 E HN 0.450 nan 8.360 nan 0.000 1.052 74 C N 1.082 120.362 119.300 -0.034 0.000 2.448 74 C HA 0.513 4.973 4.460 -0.000 0.000 0.280 74 C C 1.850 176.834 174.990 -0.010 0.000 1.398 74 C CA 0.702 59.713 59.018 -0.012 0.000 1.774 74 C CB -0.866 26.876 27.740 0.004 0.000 1.888 74 C HN 0.801 nan 8.230 nan 0.000 0.519 75 G N 0.737 109.520 108.800 -0.028 0.000 2.153 75 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 75 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 75 G C -0.105 174.784 174.900 -0.019 0.000 0.994 75 G CA 0.686 45.772 45.100 -0.023 0.000 0.698 75 G HN 0.748 nan 8.290 nan 0.000 0.521 76 K N -0.423 119.959 120.400 -0.031 0.000 2.306 76 K HA 0.890 5.210 4.320 -0.000 0.000 0.236 76 K C 0.062 176.591 176.600 -0.117 0.000 1.013 76 K CA -0.223 56.035 56.287 -0.047 0.000 0.857 76 K CB 2.155 34.660 32.500 0.007 0.000 1.214 76 K HN 0.696 nan 8.250 nan 0.000 0.449 77 A N 0.902 123.617 122.820 -0.175 0.000 2.566 77 A HA 0.513 4.833 4.320 -0.000 0.000 0.292 77 A C -1.716 175.711 177.584 -0.263 0.000 1.112 77 A CA -0.862 51.062 52.037 -0.187 0.000 0.707 77 A CB 1.131 20.087 19.000 -0.073 0.000 1.302 77 A HN 0.889 nan 8.150 nan 0.000 0.409 78 H N 0.759 119.763 119.070 -0.110 0.000 2.589 78 H HA 0.481 5.037 4.556 -0.000 0.000 0.335 78 H C -1.247 174.094 175.328 0.021 0.000 1.019 78 H CA -0.867 55.163 56.048 -0.029 0.000 1.213 78 H CB 0.662 30.426 29.762 0.004 0.000 1.472 78 H HN 0.508 nan 8.280 nan 0.000 0.508 79 L N 4.343 125.628 121.223 0.103 0.000 2.678 79 L HA 0.031 4.371 4.340 -0.000 0.000 0.276 79 L C 0.931 177.853 176.870 0.086 0.000 1.142 79 L CA 0.145 55.030 54.840 0.075 0.000 0.961 79 L CB -0.231 41.878 42.059 0.083 0.000 1.291 79 L HN 0.373 nan 8.230 nan 0.000 0.476 80 R N 2.498 123.024 120.500 0.044 0.000 2.707 80 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 80 R C 0.079 176.442 176.300 0.104 0.000 1.083 80 R CA -0.279 55.848 56.100 0.045 0.000 1.182 80 R CB 0.503 30.765 30.300 -0.062 0.000 1.084 80 R HN 0.500 nan 8.270 nan 0.000 0.528 81 E N 0.317 120.593 120.200 0.128 0.000 2.089 81 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 81 E C -0.296 176.485 176.600 0.303 0.000 1.023 81 E CA -0.351 56.145 56.400 0.159 0.000 0.819 81 E CB 0.771 30.538 29.700 0.112 0.000 1.076 81 E HN 0.655 nan 8.360 nan 0.000 0.396 82 G N 4.209 113.151 108.800 0.237 0.000 2.444 82 G HA2 0.289 4.249 3.960 -0.000 0.000 0.268 82 G HA3 0.289 4.249 3.960 -0.000 0.000 0.268 82 G C -1.003 174.092 174.900 0.325 0.000 1.203 82 G CA -0.709 44.524 45.100 0.222 0.000 0.835 82 G HN 0.618 nan 8.290 nan 0.000 0.543 83 W N 0.530 121.846 121.300 0.028 0.000 2.666 83 W HA 0.604 5.264 4.660 -0.000 0.000 0.334 83 W C 0.307 176.838 176.519 0.020 0.000 1.051 83 W CA -1.715 55.642 57.345 0.020 0.000 1.224 83 W CB 1.147 30.616 29.460 0.015 0.000 1.405 83 W HN 0.387 nan 8.180 nan 0.000 0.513 84 R N 2.498 123.078 120.500 0.134 0.000 3.892 84 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 84 R C 0.017 176.309 176.300 -0.013 0.000 1.090 84 R CA 0.411 56.536 56.100 0.041 0.000 0.947 84 R CB -0.836 29.506 30.300 0.070 0.000 1.041 84 R HN 0.511 nan 8.270 nan 0.000 0.437 85 A N 0.904 123.640 122.820 -0.139 0.000 2.249 85 A HA 0.421 4.741 4.320 -0.000 0.000 0.314 85 A C 1.376 178.902 177.584 -0.096 0.000 1.290 85 A CA -0.416 51.524 52.037 -0.161 0.000 0.893 85 A CB 1.354 20.137 19.000 -0.362 0.000 1.165 85 A HN 0.625 nan 8.150 nan 0.000 0.530 86 G N 1.395 110.166 108.800 -0.049 0.000 2.422 86 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.218 86 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.218 86 G C 0.879 175.761 174.900 -0.031 0.000 1.146 86 G CA 0.778 45.860 45.100 -0.029 0.000 0.769 86 G HN 0.727 nan 8.290 nan 0.000 0.547 87 R N -1.564 118.912 120.500 -0.041 0.000 2.707 87 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 87 R C -2.119 174.150 176.300 -0.052 0.000 1.011 87 R CA -0.787 55.297 56.100 -0.026 0.000 0.893 87 R CB 1.392 31.688 30.300 -0.007 0.000 1.233 87 R HN 0.062 nan 8.270 nan 0.000 0.464 88 L N 2.755 123.971 121.223 -0.011 0.000 2.427 88 L HA 0.360 4.700 4.340 -0.000 0.000 0.264 88 L C -0.945 175.997 176.870 0.120 0.000 0.989 88 L CA -0.014 54.788 54.840 -0.062 0.000 0.865 88 L CB 1.885 43.876 42.059 -0.114 0.000 1.209 88 L HN 0.547 nan 8.230 nan 0.000 0.430 89 E N 4.073 124.295 120.200 0.036 0.000 2.103 89 E HA 0.266 4.616 4.350 -0.000 0.000 0.254 89 E C -0.929 175.742 176.600 0.117 0.000 0.940 89 E CA -0.636 55.848 56.400 0.140 0.000 0.771 89 E CB 0.485 30.219 29.700 0.058 0.000 1.153 89 E HN 0.235 nan 8.360 nan 0.000 0.428 90 F N 2.400 122.307 119.950 -0.071 0.000 2.495 90 F HA -0.043 4.484 4.527 -0.000 0.000 0.339 90 F C 1.061 176.807 175.800 -0.089 0.000 1.226 90 F CA -0.019 57.924 58.000 -0.096 0.000 0.998 90 F CB -0.517 38.412 39.000 -0.118 0.000 1.180 90 F HN 0.246 nan 8.300 nan 0.000 0.611 91 Q N 4.189 124.006 119.800 0.029 0.000 2.283 91 Q HA 0.149 4.489 4.340 -0.000 0.000 0.269 91 Q C 0.112 176.105 176.000 -0.013 0.000 1.187 91 Q CA 0.293 56.099 55.803 0.004 0.000 0.922 91 Q CB 0.050 28.779 28.738 -0.015 0.000 1.323 91 Q HN 0.667 nan 8.270 nan 0.000 0.432 92 E N 0.000 120.198 120.200 -0.003 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 92 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440