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 1vq6_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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.654 32.600 0.091 0.000 1.302 2 Q N 1.438 121.231 119.800 -0.012 0.000 2.257 2 Q HA 0.819 5.159 4.340 0.000 0.000 0.262 2 Q C -1.461 174.515 176.000 -0.040 0.000 0.997 2 Q CA -0.610 55.170 55.803 -0.038 0.000 0.873 2 Q CB 2.866 31.597 28.738 -0.012 0.000 1.312 2 Q HN 0.848 nan 8.270 nan 0.000 0.450 3 M N 2.549 122.104 119.600 -0.075 0.000 2.365 3 M HA 0.366 4.846 4.480 0.000 0.000 0.287 3 M C -2.717 173.652 176.300 0.116 0.000 1.154 3 M CA -1.806 53.484 55.300 -0.016 0.000 0.941 3 M CB 2.868 35.431 32.600 -0.062 0.000 1.704 3 M HN 0.211 nan 8.290 nan 0.000 0.479 4 P HA 0.077 nan 4.420 nan 0.000 0.267 4 P C -0.551 177.028 177.300 0.466 0.000 1.205 4 P CA 0.112 63.389 63.100 0.294 0.000 0.765 4 P CB 0.993 32.855 31.700 0.270 0.000 0.828 5 R N 4.261 124.993 120.500 0.388 0.000 2.096 5 R HA -0.063 4.277 4.340 0.000 0.000 0.235 5 R C 0.608 177.042 176.300 0.224 0.000 1.127 5 R CA 1.593 57.878 56.100 0.308 0.000 0.968 5 R CB 0.060 30.444 30.300 0.141 0.000 0.861 5 R HN 0.502 nan 8.270 nan 0.000 0.440 6 R N -1.304 119.339 120.500 0.237 0.000 2.795 6 R HA 0.468 4.808 4.340 0.000 0.000 0.275 6 R C -1.312 175.163 176.300 0.292 0.000 0.981 6 R CA -0.622 55.564 56.100 0.143 0.000 0.917 6 R CB 2.019 32.365 30.300 0.077 0.000 1.202 6 R HN 0.101 nan 8.270 nan 0.000 0.469 7 F N -2.145 117.908 119.950 0.171 0.000 2.829 7 F HA 0.367 4.894 4.527 0.000 0.000 0.319 7 F C -1.742 174.169 175.800 0.185 0.000 1.153 7 F CA -1.352 56.743 58.000 0.158 0.000 0.912 7 F CB 0.846 39.935 39.000 0.149 0.000 1.292 7 F HN 0.210 nan 8.300 nan 0.000 0.447 8 N N 1.249 120.210 118.700 0.436 0.000 2.529 8 N HA 0.588 5.328 4.740 0.000 0.000 0.278 8 N C -0.522 175.245 175.510 0.428 0.000 1.146 8 N CA 0.521 53.780 53.050 0.348 0.000 0.980 8 N CB 1.671 40.341 38.487 0.304 0.000 1.124 8 N HN 0.915 nan 8.380 nan 0.000 0.458 9 T N 0.326 115.011 114.554 0.219 0.000 2.726 9 T HA 0.064 4.414 4.350 0.000 0.000 0.314 9 T C -1.610 172.779 174.700 -0.517 0.000 1.836 9 T CA -0.691 61.352 62.100 -0.094 0.000 0.999 9 T CB -0.339 68.582 68.868 0.088 0.000 1.800 9 T HN 0.309 nan 8.240 nan 0.000 0.507 10 Y N 1.793 121.507 120.300 -0.976 0.000 2.610 10 Y HA 0.432 4.982 4.550 0.000 0.000 0.332 10 Y C 0.596 176.234 175.900 -0.436 0.000 1.201 10 Y CA 0.072 57.758 58.100 -0.691 0.000 1.465 10 Y CB 0.308 38.486 38.460 -0.469 0.000 1.283 10 Y HN 0.758 nan 8.280 nan 0.000 0.563 11 C N 10.484 129.378 119.300 -0.677 0.000 2.271 11 C HA 0.424 4.884 4.460 0.000 0.000 0.323 11 C C -1.164 173.295 174.990 -0.885 0.000 1.245 11 C CA -2.379 56.350 59.018 -0.481 0.000 1.548 11 C CB 0.179 27.831 27.740 -0.146 0.000 2.214 11 C HN 0.831 nan 8.230 nan 0.000 0.477 12 P HA -0.153 nan 4.420 nan 0.000 0.226 12 P C 0.807 177.820 177.300 -0.478 0.000 1.146 12 P CA 1.621 64.378 63.100 -0.572 0.000 0.773 12 P CB -0.001 31.409 31.700 -0.482 0.000 0.772 13 H N -1.130 117.825 119.070 -0.192 0.000 2.337 13 H HA 0.099 4.655 4.556 0.000 0.000 0.311 13 H C 2.316 177.568 175.328 -0.126 0.000 1.054 13 H CA 0.572 56.555 56.048 -0.108 0.000 1.385 13 H CB -1.082 28.642 29.762 -0.063 0.000 1.437 13 H HN 0.152 nan 8.280 nan 0.000 0.553 14 C N 0.978 120.241 119.300 -0.060 0.000 2.419 14 C HA -0.074 4.386 4.460 0.000 0.000 0.281 14 C C 1.439 176.352 174.990 -0.128 0.000 1.336 14 C CA 0.661 59.629 59.018 -0.083 0.000 1.770 14 C CB -1.034 26.647 27.740 -0.098 0.000 1.929 14 C HN 0.705 nan 8.230 nan 0.000 0.509 15 N N 1.415 119.944 118.700 -0.286 0.000 2.776 15 N HA -0.171 4.569 4.740 0.000 0.000 0.249 15 N C -0.485 174.944 175.510 -0.136 0.000 1.111 15 N CA 1.461 54.365 53.050 -0.244 0.000 0.711 15 N CB -1.007 37.472 38.487 -0.013 0.000 1.065 15 N HN 0.901 nan 8.380 nan 0.000 0.556 16 E N -1.274 118.767 120.200 -0.265 0.000 2.378 16 E HA 0.264 4.614 4.350 0.000 0.000 0.283 16 E C -1.202 175.410 176.600 0.020 0.000 0.979 16 E CA -0.847 55.559 56.400 0.011 0.000 0.795 16 E CB 0.471 30.194 29.700 0.039 0.000 1.221 16 E HN 0.142 nan 8.360 nan 0.000 0.428 17 H N 1.156 120.267 119.070 0.068 0.000 3.001 17 H HA 0.194 4.750 4.556 0.000 0.000 0.334 17 H C -0.400 174.975 175.328 0.078 0.000 1.034 17 H CA 1.101 57.213 56.048 0.106 0.000 1.420 17 H CB 0.683 30.527 29.762 0.137 0.000 1.405 17 H HN 0.427 nan 8.280 nan 0.000 0.593 18 Q N 0.797 120.705 119.800 0.179 0.000 2.685 18 Q HA 0.173 4.513 4.340 0.000 0.000 0.301 18 Q C -0.939 175.139 176.000 0.130 0.000 0.924 18 Q CA -0.961 54.900 55.803 0.097 0.000 0.755 18 Q CB 2.250 30.967 28.738 -0.035 0.000 1.470 18 Q HN 0.689 nan 8.270 nan 0.000 0.434 19 E N 0.943 121.160 120.200 0.029 0.000 2.257 19 E HA 0.122 4.472 4.350 0.000 0.000 0.278 19 E C -1.166 175.375 176.600 -0.097 0.000 1.049 19 E CA 0.111 56.525 56.400 0.024 0.000 0.876 19 E CB 0.458 30.164 29.700 0.010 0.000 1.035 19 E HN 0.371 nan 8.360 nan 0.000 0.419 20 H N 2.251 121.197 119.070 -0.206 0.000 2.616 20 H HA 0.301 4.857 4.556 0.000 0.000 0.353 20 H C -0.643 174.542 175.328 -0.239 0.000 1.170 20 H CA -0.706 55.217 56.048 -0.209 0.000 1.212 20 H CB 1.411 31.038 29.762 -0.225 0.000 1.653 20 H HN 0.466 nan 8.280 nan 0.000 0.537 21 E N 1.762 121.946 120.200 -0.028 0.000 2.176 21 E HA 0.371 4.721 4.350 0.000 0.000 0.267 21 E C -1.148 175.419 176.600 -0.056 0.000 0.893 21 E CA -0.752 55.617 56.400 -0.052 0.000 0.761 21 E CB 1.324 30.986 29.700 -0.063 0.000 1.133 21 E HN 0.298 nan 8.360 nan 0.000 0.409 22 V N 3.944 123.837 119.914 -0.036 0.000 2.509 22 V HA 0.372 4.492 4.120 0.000 0.000 0.284 22 V C 0.073 176.027 176.094 -0.235 0.000 1.047 22 V CA -0.187 62.074 62.300 -0.065 0.000 0.952 22 V CB 1.372 33.360 31.823 0.274 0.000 0.988 22 V HN 0.741 nan 8.190 nan 0.000 0.469 23 E N 2.544 122.595 120.200 -0.248 0.000 2.366 23 E HA 0.402 4.752 4.350 0.000 0.000 0.278 23 E C -1.249 175.262 176.600 -0.149 0.000 0.923 23 E CA -0.906 55.321 56.400 -0.287 0.000 0.761 23 E CB 1.999 31.567 29.700 -0.219 0.000 1.231 23 E HN 0.602 nan 8.360 nan 0.000 0.443 24 K N 1.808 122.153 120.400 -0.092 0.000 2.339 24 K HA 0.211 4.531 4.320 0.000 0.000 0.286 24 K C -0.542 176.028 176.600 -0.049 0.000 1.050 24 K CA -0.438 55.842 56.287 -0.012 0.000 0.956 24 K CB 1.212 33.745 32.500 0.055 0.000 0.990 24 K HN 0.235 nan 8.250 nan 0.000 0.475 25 V N 5.210 125.095 119.914 -0.048 0.000 2.434 25 V HA -0.044 4.077 4.120 0.000 0.000 0.281 25 V C 0.727 176.804 176.094 -0.029 0.000 1.005 25 V CA 0.366 62.641 62.300 -0.040 0.000 1.089 25 V CB -0.501 31.303 31.823 -0.032 0.000 0.978 25 V HN 0.619 nan 8.190 nan 0.000 0.474 26 R N 3.482 123.964 120.500 -0.030 0.000 2.340 26 R HA 0.288 4.628 4.340 0.000 0.000 0.300 26 R C 0.392 176.683 176.300 -0.016 0.000 1.069 26 R CA -0.287 55.800 56.100 -0.022 0.000 0.984 26 R CB 0.732 31.017 30.300 -0.025 0.000 1.003 26 R HN 0.691 nan 8.270 nan 0.000 0.459 27 S N 1.223 116.916 115.700 -0.011 0.000 2.537 27 S HA 0.103 4.573 4.470 0.000 0.000 0.286 27 S C 0.562 175.159 174.600 -0.005 0.000 1.299 27 S CA -0.495 57.701 58.200 -0.006 0.000 1.067 27 S CB 1.176 64.373 63.200 -0.004 0.000 0.864 27 S HN 0.717 nan 8.310 nan 0.000 0.494 28 G N 1.999 110.798 108.800 -0.001 0.000 2.476 28 G HA2 0.395 4.355 3.960 0.000 0.000 0.269 28 G HA3 0.395 4.355 3.960 0.000 0.000 0.269 28 G C -0.218 174.683 174.900 0.001 0.000 1.195 28 G CA -0.707 44.393 45.100 -0.000 0.000 0.843 28 G HN 0.623 nan 8.290 nan 0.000 0.545 29 R N 0.211 120.711 120.500 0.001 0.000 2.490 29 R HA 0.183 4.523 4.340 0.000 0.000 0.278 29 R C 0.453 176.756 176.300 0.004 0.000 1.069 29 R CA -0.173 55.927 56.100 0.001 0.000 1.080 29 R CB 0.610 30.910 30.300 -0.001 0.000 1.030 29 R HN 0.612 nan 8.270 nan 0.000 0.491 30 Q N -0.148 119.654 119.800 0.005 0.000 2.317 30 Q HA 0.102 4.442 4.340 0.000 0.000 0.229 30 Q C 0.806 176.809 176.000 0.004 0.000 0.984 30 Q CA -0.045 55.762 55.803 0.007 0.000 0.911 30 Q CB 1.437 30.179 28.738 0.008 0.000 1.217 30 Q HN 0.737 nan 8.270 nan 0.000 0.501 31 T N -3.606 110.951 114.554 0.006 0.000 3.001 31 T HA 0.212 4.562 4.350 0.000 0.000 0.251 31 T C 1.164 175.862 174.700 -0.003 0.000 1.040 31 T CA 0.280 62.382 62.100 0.003 0.000 0.985 31 T CB 0.161 69.033 68.868 0.008 0.000 1.011 31 T HN 0.929 nan 8.240 nan 0.000 0.509 32 G N 1.760 110.557 108.800 -0.005 0.000 2.225 32 G HA2 -0.269 3.691 3.960 0.000 0.000 0.267 32 G HA3 -0.269 3.691 3.960 0.000 0.000 0.267 32 G C 0.447 175.335 174.900 -0.021 0.000 1.024 32 G CA 0.738 45.826 45.100 -0.019 0.000 0.784 32 G HN 0.566 nan 8.290 nan 0.000 0.507 33 M N -1.764 117.834 119.600 -0.003 0.000 2.289 33 M HA 0.236 4.716 4.480 0.000 0.000 0.335 33 M C 0.920 177.238 176.300 0.029 0.000 0.961 33 M CA -0.244 55.058 55.300 0.004 0.000 1.018 33 M CB 0.590 33.196 32.600 0.010 0.000 1.678 33 M HN 0.021 nan 8.290 nan 0.000 0.589 34 K N -0.027 120.396 120.400 0.039 0.000 2.149 34 K HA -0.042 4.278 4.320 0.000 0.000 0.245 34 K C 0.359 177.030 176.600 0.119 0.000 1.024 34 K CA 0.027 56.370 56.287 0.093 0.000 0.899 34 K CB 0.239 32.798 32.500 0.099 0.000 1.038 34 K HN 0.198 nan 8.250 nan 0.000 0.496 35 W N 1.778 123.088 121.300 0.016 0.000 2.342 35 W HA -0.202 4.458 4.660 0.000 0.000 0.297 35 W C 1.411 177.949 176.519 0.031 0.000 1.213 35 W CA 1.107 58.464 57.345 0.020 0.000 1.251 35 W CB -0.190 29.285 29.460 0.026 0.000 1.136 35 W HN 0.590 nan 8.180 nan 0.000 0.526 36 I N 1.503 122.041 120.570 -0.054 0.000 2.286 36 I HA -0.306 3.864 4.170 0.000 0.000 0.248 36 I C 1.982 177.901 176.117 -0.330 0.000 1.115 36 I CA 2.120 63.227 61.300 -0.320 0.000 1.392 36 I CB -0.736 37.295 38.000 0.052 0.000 1.065 36 I HN -0.005 nan 8.210 nan 0.000 0.418 37 D N 0.200 120.486 120.400 -0.190 0.000 2.144 37 D HA -0.187 4.453 4.640 0.000 0.000 0.199 37 D C 2.268 178.400 176.300 -0.279 0.000 0.984 37 D CA 1.150 55.035 54.000 -0.192 0.000 0.834 37 D CB -0.195 40.545 40.800 -0.100 0.000 0.955 37 D HN 0.447 nan 8.370 nan 0.000 0.465 38 R N 0.536 120.858 120.500 -0.296 0.000 2.090 38 R HA -0.066 4.274 4.340 0.000 0.000 0.228 38 R C 2.382 178.445 176.300 -0.396 0.000 1.110 38 R CA 0.632 56.562 56.100 -0.282 0.000 0.973 38 R CB -0.186 29.999 30.300 -0.191 0.000 0.869 38 R HN 0.237 nan 8.270 nan 0.000 0.440 39 Q N 1.040 120.465 119.800 -0.624 0.000 2.119 39 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 39 Q C 2.181 177.784 176.000 -0.660 0.000 0.972 39 Q CA 1.358 56.817 55.803 -0.574 0.000 0.847 39 Q CB 0.068 28.343 28.738 -0.771 0.000 0.903 39 Q HN 0.184 nan 8.270 nan 0.000 0.433 40 R N 0.399 120.319 120.500 -0.966 0.000 2.080 40 R HA -0.199 4.141 4.340 0.000 0.000 0.236 40 R C 1.917 177.759 176.300 -0.763 0.000 1.137 40 R CA 2.110 57.316 56.100 -1.489 0.000 0.943 40 R CB -0.070 29.645 30.300 -0.976 0.000 0.846 40 R HN 0.339 nan 8.270 nan 0.000 0.431 41 E N -0.227 119.696 120.200 -0.461 0.000 2.017 41 E HA -0.216 4.134 4.350 0.000 0.000 0.193 41 E C 2.287 178.750 176.600 -0.229 0.000 0.997 41 E CA 1.180 57.413 56.400 -0.279 0.000 0.804 41 E CB -0.186 29.393 29.700 -0.200 0.000 0.757 41 E HN 0.285 nan 8.360 nan 0.000 0.448 42 R N 0.628 120.997 120.500 -0.218 0.000 2.097 42 R HA -0.161 4.179 4.340 0.000 0.000 0.236 42 R C 1.926 178.160 176.300 -0.109 0.000 1.135 42 R CA 1.806 57.824 56.100 -0.137 0.000 0.934 42 R CB -0.199 30.033 30.300 -0.114 0.000 0.846 42 R HN 0.117 nan 8.270 nan 0.000 0.431 43 N N 0.065 118.685 118.700 -0.133 0.000 2.459 43 N HA -0.030 4.710 4.740 0.000 0.000 0.181 43 N C -0.114 175.390 175.510 -0.011 0.000 1.046 43 N CA 0.525 53.560 53.050 -0.025 0.000 0.904 43 N CB 0.173 38.730 38.487 0.117 0.000 0.964 43 N HN 0.004 nan 8.380 nan 0.000 0.444 44 S N -0.315 115.322 115.700 -0.104 0.000 2.523 44 S HA 0.615 5.085 4.470 0.000 0.000 0.275 44 S C 0.795 175.375 174.600 -0.033 0.000 1.281 44 S CA -0.398 57.773 58.200 -0.049 0.000 1.050 44 S CB 1.501 64.635 63.200 -0.111 0.000 0.937 44 S HN 0.415 nan 8.310 nan 0.000 0.492 45 G N 1.876 110.674 108.800 -0.003 0.000 3.000 45 G HA2 0.518 4.478 3.960 0.000 0.000 0.170 45 G HA3 0.518 4.478 3.960 0.000 0.000 0.170 45 G C -0.833 174.068 174.900 0.002 0.000 1.160 45 G CA -0.842 44.255 45.100 -0.005 0.000 0.945 45 G HN 0.608 nan 8.290 nan 0.000 0.593 46 I N 1.977 122.549 120.570 0.003 0.000 2.588 46 I HA 0.426 4.596 4.170 0.000 0.000 0.283 46 I C 1.241 177.364 176.117 0.010 0.000 1.119 46 I CA 1.212 62.515 61.300 0.005 0.000 1.419 46 I CB 0.425 38.427 38.000 0.003 0.000 1.394 46 I HN 1.183 nan 8.210 nan 0.000 0.562 47 G N 5.118 113.923 108.800 0.009 0.000 2.642 47 G HA2 -0.303 3.657 3.960 0.000 0.000 0.231 47 G HA3 -0.303 3.657 3.960 0.000 0.000 0.231 47 G C -0.277 174.633 174.900 0.017 0.000 1.338 47 G CA -0.296 44.811 45.100 0.012 0.000 0.883 47 G HN 0.863 nan 8.290 nan 0.000 0.570 48 N N 0.708 119.419 118.700 0.018 0.000 2.454 48 N HA 0.296 5.036 4.740 0.000 0.000 0.254 48 N C 0.329 175.862 175.510 0.038 0.000 1.228 48 N CA 0.625 53.690 53.050 0.024 0.000 0.900 48 N CB 0.434 38.931 38.487 0.016 0.000 1.089 48 N HN 0.424 nan 8.380 nan 0.000 0.449 49 D N 2.762 123.197 120.400 0.057 0.000 2.587 49 D HA 0.197 4.837 4.640 0.000 0.000 0.233 49 D C 1.263 177.625 176.300 0.104 0.000 1.213 49 D CA 0.373 54.436 54.000 0.106 0.000 0.827 49 D CB -0.435 40.455 40.800 0.151 0.000 1.006 49 D HN 0.774 nan 8.370 nan 0.000 0.490 50 G N 3.022 111.842 108.800 0.033 0.000 2.614 50 G HA2 -0.458 3.502 3.960 0.000 0.000 0.303 50 G HA3 -0.458 3.502 3.960 0.000 0.000 0.303 50 G C 1.239 176.082 174.900 -0.096 0.000 1.270 50 G CA 0.897 45.980 45.100 -0.028 0.000 0.988 50 G HN 0.420 nan 8.290 nan 0.000 0.551 51 K N -0.260 119.995 120.400 -0.243 0.000 2.160 51 K HA -0.019 4.301 4.320 0.000 0.000 0.206 51 K C 2.251 178.635 176.600 -0.360 0.000 1.047 51 K CA 2.425 58.498 56.287 -0.357 0.000 0.930 51 K CB -0.383 31.797 32.500 -0.533 0.000 0.720 51 K HN 0.445 nan 8.250 nan 0.000 0.450 52 F N 1.630 121.565 119.950 -0.025 0.000 2.771 52 F HA 0.040 4.567 4.527 0.000 0.000 0.299 52 F C 1.633 177.419 175.800 -0.024 0.000 1.177 52 F CA 0.178 58.158 58.000 -0.032 0.000 1.450 52 F CB 0.253 39.225 39.000 -0.047 0.000 1.114 52 F HN 0.009 nan 8.300 nan 0.000 0.587 53 S N -1.030 114.716 115.700 0.077 0.000 2.556 53 S HA 0.086 4.556 4.470 0.000 0.000 0.216 53 S C 0.789 175.402 174.600 0.021 0.000 0.970 53 S CA -0.219 58.012 58.200 0.051 0.000 0.912 53 S CB 0.044 63.265 63.200 0.034 0.000 0.790 53 S HN 0.166 nan 8.310 nan 0.000 0.504 54 K N 1.706 122.106 120.400 -0.000 0.000 2.138 54 K HA 0.389 4.709 4.320 0.000 0.000 0.251 54 K C -0.168 176.435 176.600 0.006 0.000 1.015 54 K CA -0.280 56.001 56.287 -0.009 0.000 0.917 54 K CB 0.887 33.367 32.500 -0.035 0.000 1.021 54 K HN 0.101 nan 8.250 nan 0.000 0.485 55 V N -1.028 118.887 119.914 0.002 0.000 2.823 55 V HA 0.434 4.554 4.120 0.000 0.000 0.312 55 V C -2.480 173.616 176.094 0.003 0.000 1.072 55 V CA -2.392 59.912 62.300 0.007 0.000 0.937 55 V CB 0.864 32.691 31.823 0.006 0.000 1.013 55 V HN 0.635 nan 8.190 nan 0.000 0.430 56 P HA 0.154 nan 4.420 nan 0.000 0.261 56 P C 0.977 178.278 177.300 0.001 0.000 1.158 56 P CA 1.264 64.366 63.100 0.004 0.000 0.758 56 P CB 0.195 31.899 31.700 0.006 0.000 0.763 57 G N 2.030 110.830 108.800 0.000 0.000 2.345 57 G HA2 0.296 4.256 3.960 0.000 0.000 0.161 57 G HA3 0.296 4.256 3.960 0.000 0.000 0.161 57 G C 0.521 175.420 174.900 -0.001 0.000 1.656 57 G CA 0.624 45.724 45.100 -0.001 0.000 0.940 57 G HN 0.787 nan 8.290 nan 0.000 0.374 58 G N -2.276 106.523 108.800 -0.001 0.000 3.003 58 G HA2 0.524 4.484 3.960 0.000 0.000 0.243 58 G HA3 0.524 4.484 3.960 0.000 0.000 0.243 58 G C -1.892 173.007 174.900 -0.002 0.000 1.176 58 G CA -0.178 44.921 45.100 -0.002 0.000 0.812 58 G HN 0.423 nan 8.290 nan 0.000 0.584 59 D N -0.095 120.304 120.400 -0.003 0.000 2.732 59 D HA 0.487 5.127 4.640 0.000 0.000 0.229 59 D C -0.883 175.414 176.300 -0.004 0.000 1.152 59 D CA -0.500 53.497 54.000 -0.005 0.000 0.854 59 D CB 2.890 43.686 40.800 -0.006 0.000 1.590 59 D HN 0.185 nan 8.370 nan 0.000 0.468 60 K N 1.672 122.069 120.400 -0.006 0.000 2.144 60 K HA 0.308 4.628 4.320 0.000 0.000 0.270 60 K C -1.367 175.229 176.600 -0.006 0.000 1.005 60 K CA -1.493 54.792 56.287 -0.005 0.000 0.932 60 K CB 0.807 33.304 32.500 -0.006 0.000 1.021 60 K HN 0.042 nan 8.250 nan 0.000 0.462 61 P HA -0.129 nan 4.420 nan 0.000 0.216 61 P C -0.431 176.865 177.300 -0.006 0.000 1.150 61 P CA 1.235 64.333 63.100 -0.003 0.000 0.843 61 P CB 0.265 31.965 31.700 0.000 0.000 0.787 62 T N 0.230 114.779 114.554 -0.008 0.000 2.909 62 T HA 0.370 4.720 4.350 0.000 0.000 0.299 62 T C -0.323 174.362 174.700 -0.025 0.000 1.073 62 T CA -0.789 61.301 62.100 -0.016 0.000 0.999 62 T CB 2.438 71.301 68.868 -0.008 0.000 1.098 62 T HN -0.166 nan 8.240 nan 0.000 0.477 63 K N 1.720 122.094 120.400 -0.044 0.000 2.139 63 K HA 0.543 4.863 4.320 0.000 0.000 0.243 63 K C -0.120 176.422 176.600 -0.097 0.000 0.983 63 K CA -0.823 55.429 56.287 -0.058 0.000 0.890 63 K CB 1.824 34.289 32.500 -0.059 0.000 1.090 63 K HN 0.437 nan 8.250 nan 0.000 0.445 64 K N 0.682 121.020 120.400 -0.104 0.000 2.098 64 K HA 0.192 4.512 4.320 0.000 0.000 0.257 64 K C -0.189 176.257 176.600 -0.257 0.000 0.999 64 K CA -0.270 55.917 56.287 -0.167 0.000 0.924 64 K CB 0.680 33.122 32.500 -0.097 0.000 1.028 64 K HN 0.373 nan 8.250 nan 0.000 0.466 65 T N 1.776 116.050 114.554 -0.466 0.000 2.817 65 T HA -0.022 4.328 4.350 0.000 0.000 0.295 65 T C -0.390 174.132 174.700 -0.296 0.000 0.958 65 T CA 0.319 62.086 62.100 -0.556 0.000 1.157 65 T CB 0.072 68.206 68.868 -1.222 0.000 0.898 65 T HN 0.423 nan 8.240 nan 0.000 0.536 66 D N 4.639 124.921 120.400 -0.196 0.000 2.460 66 D HA 0.405 5.045 4.640 0.000 0.000 0.268 66 D C -0.493 175.752 176.300 -0.093 0.000 1.153 66 D CA -0.382 53.555 54.000 -0.105 0.000 0.929 66 D CB -0.097 40.659 40.800 -0.074 0.000 1.015 66 D HN 0.348 nan 8.370 nan 0.000 0.502 67 L N 1.404 122.561 121.223 -0.109 0.000 2.286 67 L HA 0.615 4.955 4.340 0.000 0.000 0.265 67 L C 0.309 177.034 176.870 -0.241 0.000 1.012 67 L CA -1.133 53.593 54.840 -0.189 0.000 0.818 67 L CB 1.869 43.738 42.059 -0.317 0.000 1.337 67 L HN -0.056 nan 8.230 nan 0.000 0.438 68 K N 0.724 120.932 120.400 -0.319 0.000 2.345 68 K HA 0.492 4.812 4.320 0.000 0.000 0.255 68 K C -1.830 174.543 176.600 -0.379 0.000 0.934 68 K CA -0.609 55.539 56.287 -0.231 0.000 0.801 68 K CB 1.919 34.352 32.500 -0.111 0.000 1.137 68 K HN 0.293 nan 8.250 nan 0.000 0.424 69 Y N 1.705 121.922 120.300 -0.138 0.000 2.342 69 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 69 Y C 0.233 176.196 175.900 0.105 0.000 0.965 69 Y CA -0.735 57.306 58.100 -0.099 0.000 1.159 69 Y CB 1.240 39.464 38.460 -0.394 0.000 1.157 69 Y HN 0.208 nan 8.280 nan 0.000 0.486 70 R N 2.176 122.809 120.500 0.221 0.000 2.295 70 R HA 0.342 4.682 4.340 0.000 0.000 0.324 70 R C -0.851 175.439 176.300 -0.016 0.000 0.968 70 R CA -0.699 55.490 56.100 0.148 0.000 0.837 70 R CB 1.199 31.515 30.300 0.026 0.000 1.133 70 R HN 0.828 nan 8.270 nan 0.000 0.450 71 C N 3.812 123.020 119.300 -0.154 0.000 2.657 71 C HA 0.115 4.575 4.460 0.000 0.000 0.404 71 C C 1.991 176.796 174.990 -0.308 0.000 1.369 71 C CA -0.212 58.447 59.018 -0.598 0.000 1.665 71 C CB -0.765 26.774 27.740 -0.335 0.000 2.453 71 C HN 1.029 nan 8.230 nan 0.000 0.599 72 G N 3.471 112.081 108.800 -0.316 0.000 2.527 72 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 72 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 72 G C 1.378 176.209 174.900 -0.115 0.000 1.117 72 G CA 1.214 46.218 45.100 -0.160 0.000 0.759 72 G HN 0.925 nan 8.290 nan 0.000 0.556 73 E N -0.927 119.196 120.200 -0.127 0.000 2.288 73 E HA -0.046 4.304 4.350 0.000 0.000 0.200 73 E C 2.356 178.916 176.600 -0.066 0.000 0.880 73 E CA 0.577 56.929 56.400 -0.080 0.000 0.971 73 E CB -0.230 29.430 29.700 -0.067 0.000 0.954 73 E HN 0.327 nan 8.360 nan 0.000 0.489 74 C N -0.263 118.995 119.300 -0.070 0.000 2.562 74 C HA 0.541 5.001 4.460 0.000 0.000 0.266 74 C C 1.914 176.877 174.990 -0.045 0.000 1.382 74 C CA 0.387 59.377 59.018 -0.047 0.000 1.742 74 C CB -0.737 26.985 27.740 -0.030 0.000 1.812 74 C HN 0.673 nan 8.230 nan 0.000 0.559 75 G N 1.019 109.787 108.800 -0.053 0.000 2.284 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 75 G C 0.292 175.182 174.900 -0.017 0.000 0.997 75 G CA 0.758 45.834 45.100 -0.041 0.000 0.621 75 G HN 0.723 nan 8.290 nan 0.000 0.534 76 K N 0.635 121.034 120.400 -0.001 0.000 2.132 76 K HA 0.651 4.971 4.320 0.000 0.000 0.240 76 K C 0.472 177.164 176.600 0.154 0.000 1.036 76 K CA 0.240 56.543 56.287 0.027 0.000 0.888 76 K CB 0.782 33.230 32.500 -0.087 0.000 1.071 76 K HN 0.692 nan 8.250 nan 0.000 0.502 77 A N 0.873 123.820 122.820 0.212 0.000 2.479 77 A HA 0.568 4.888 4.320 0.000 0.000 0.296 77 A C -1.331 176.520 177.584 0.446 0.000 1.121 77 A CA -0.724 51.489 52.037 0.294 0.000 0.743 77 A CB 1.188 20.276 19.000 0.147 0.000 1.323 77 A HN 0.929 nan 8.150 nan 0.000 0.415 78 H N -0.585 118.642 119.070 0.263 0.000 3.016 78 H HA 0.727 5.283 4.556 0.000 0.000 0.362 78 H C -2.073 173.409 175.328 0.258 0.000 1.233 78 H CA -1.006 55.171 56.048 0.216 0.000 1.124 78 H CB 0.659 30.468 29.762 0.078 0.000 1.850 78 H HN 0.540 nan 8.280 nan 0.000 0.549 79 L N 1.431 122.733 121.223 0.132 0.000 2.330 79 L HA 0.668 5.008 4.340 0.000 0.000 0.271 79 L C 0.404 177.361 176.870 0.145 0.000 1.013 79 L CA -0.878 54.039 54.840 0.128 0.000 0.816 79 L CB 1.839 43.969 42.059 0.118 0.000 1.287 79 L HN 0.495 nan 8.230 nan 0.000 0.435 80 R N -0.002 120.621 120.500 0.206 0.000 2.912 80 R HA 0.403 4.743 4.340 0.000 0.000 0.262 80 R C -0.780 175.629 176.300 0.181 0.000 1.057 80 R CA -0.984 55.213 56.100 0.161 0.000 0.981 80 R CB 1.985 32.339 30.300 0.089 0.000 1.201 80 R HN 0.547 nan 8.270 nan 0.000 0.484 81 E N -0.282 120.012 120.200 0.156 0.000 2.428 81 E HA 0.181 4.531 4.350 0.000 0.000 0.257 81 E C -0.309 176.415 176.600 0.207 0.000 1.197 81 E CA 0.063 56.552 56.400 0.149 0.000 0.974 81 E CB 0.734 30.513 29.700 0.132 0.000 0.976 81 E HN 0.650 nan 8.360 nan 0.000 0.463 82 G N 0.414 109.307 108.800 0.155 0.000 2.600 82 G HA2 0.529 4.489 3.960 0.000 0.000 0.303 82 G HA3 0.529 4.489 3.960 0.000 0.000 0.303 82 G C -1.911 173.103 174.900 0.190 0.000 1.253 82 G CA -0.808 44.347 45.100 0.092 0.000 0.974 82 G HN 0.604 nan 8.290 nan 0.000 0.483 83 W N 0.140 121.458 121.300 0.030 0.000 2.883 83 W HA 0.711 5.371 4.660 0.000 0.000 0.335 83 W C -0.132 176.391 176.519 0.007 0.000 1.083 83 W CA -1.623 55.731 57.345 0.015 0.000 1.233 83 W CB 1.098 30.564 29.460 0.009 0.000 1.412 83 W HN 0.475 nan 8.180 nan 0.000 0.490 84 R N 2.617 123.161 120.500 0.074 0.000 2.504 84 R HA 0.368 4.708 4.340 0.000 0.000 0.291 84 R C -0.344 175.968 176.300 0.020 0.000 0.974 84 R CA 0.793 56.894 56.100 0.001 0.000 1.077 84 R CB 0.215 30.545 30.300 0.050 0.000 0.926 84 R HN 0.649 nan 8.270 nan 0.000 0.407 85 A N 2.053 124.820 122.820 -0.090 0.000 2.466 85 A HA 0.406 4.726 4.320 0.000 0.000 0.284 85 A C 0.829 178.380 177.584 -0.054 0.000 1.049 85 A CA -0.409 51.601 52.037 -0.045 0.000 0.760 85 A CB 1.582 20.496 19.000 -0.142 0.000 1.274 85 A HN 0.781 nan 8.150 nan 0.000 0.412 86 G N 1.018 109.810 108.800 -0.013 0.000 2.440 86 G HA2 0.011 3.971 3.960 0.000 0.000 0.218 86 G HA3 0.011 3.971 3.960 0.000 0.000 0.218 86 G C 0.835 175.718 174.900 -0.030 0.000 1.154 86 G CA 1.229 46.318 45.100 -0.018 0.000 0.767 86 G HN 0.792 nan 8.290 nan 0.000 0.552 87 R N -1.539 118.943 120.500 -0.030 0.000 2.740 87 R HA 0.613 4.953 4.340 0.000 0.000 0.273 87 R C -2.317 173.947 176.300 -0.061 0.000 0.998 87 R CA -0.845 55.232 56.100 -0.039 0.000 0.900 87 R CB 1.690 31.977 30.300 -0.022 0.000 1.223 87 R HN 0.111 nan 8.270 nan 0.000 0.466 88 L N 2.201 123.367 121.223 -0.095 0.000 2.482 88 L HA 0.446 4.786 4.340 0.000 0.000 0.269 88 L C -1.506 175.228 176.870 -0.227 0.000 0.967 88 L CA -0.049 54.684 54.840 -0.178 0.000 0.851 88 L CB 1.991 43.900 42.059 -0.250 0.000 1.242 88 L HN 0.654 nan 8.230 nan 0.000 0.404 89 E N 4.038 124.095 120.200 -0.239 0.000 2.238 89 E HA 0.508 4.858 4.350 0.000 0.000 0.267 89 E C -1.374 175.058 176.600 -0.279 0.000 0.887 89 E CA -0.648 55.657 56.400 -0.158 0.000 0.769 89 E CB 2.009 31.691 29.700 -0.030 0.000 1.187 89 E HN 0.313 nan 8.360 nan 0.000 0.416 90 F N 1.015 120.991 119.950 0.044 0.000 2.378 90 F HA 0.243 4.770 4.527 0.000 0.000 0.325 90 F C 0.672 176.505 175.800 0.055 0.000 1.097 90 F CA -0.593 57.443 58.000 0.059 0.000 1.079 90 F CB 0.972 40.004 39.000 0.054 0.000 1.240 90 F HN 0.158 nan 8.300 nan 0.000 0.519 91 Q N 2.208 122.153 119.800 0.241 0.000 2.372 91 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 91 Q C -0.612 175.480 176.000 0.153 0.000 0.993 91 Q CA -0.559 55.337 55.803 0.155 0.000 0.854 91 Q CB 1.719 30.523 28.738 0.110 0.000 1.231 91 Q HN 0.698 nan 8.270 nan 0.000 0.462 92 E N 0.000 120.271 120.200 0.118 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.454 56.400 0.090 0.000 0.976 92 E CB 0.000 29.747 29.700 0.079 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440