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 3nh7_1_B DATA FIRST_RESID 34 DATA SEQUENCE PFLKcYcSGH cPDDAINNTc ITNGHcFAII EEDDQGETTL ASGcMKYEGS DATA SEQUENCE DFQcKDSPKA QLRRTIEccR TNLcNQYLQP TLPPV 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.393 177.300 0.155 0.000 1.155 34 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 34 P CB 0.000 31.722 31.700 0.036 0.000 0.726 35 F N -0.190 119.745 119.950 -0.026 0.000 3.169 35 F HA 0.412 4.939 4.527 -0.001 0.000 0.342 35 F C -1.335 174.450 175.800 -0.026 0.000 1.268 35 F CA -0.641 57.342 58.000 -0.029 0.000 0.940 35 F CB 0.500 39.474 39.000 -0.043 0.000 1.561 35 F HN 0.134 nan 8.300 nan 0.000 0.495 36 L N 2.932 124.267 121.223 0.187 0.000 2.365 36 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 36 L C -1.023 175.862 176.870 0.024 0.000 1.000 36 L CA -0.598 54.207 54.840 -0.058 0.000 0.819 36 L CB 2.443 44.442 42.059 -0.100 0.000 1.284 36 L HN 0.151 nan 8.230 nan 0.000 0.418 37 K N 3.037 123.435 120.400 -0.004 0.000 2.206 37 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 37 K C -1.401 175.220 176.600 0.036 0.000 0.967 37 K CA -0.493 55.807 56.287 0.023 0.000 0.844 37 K CB 1.534 34.046 32.500 0.020 0.000 1.099 37 K HN 0.583 nan 8.250 nan 0.000 0.441 38 c N 2.511 121.137 118.600 0.045 0.000 2.634 38 c HA 0.352 4.922 4.570 -0.000 0.000 0.313 38 c C -0.439 173.696 174.090 0.076 0.000 1.198 38 c CA -1.280 55.085 56.329 0.061 0.000 1.605 38 c CB 0.300 42.830 42.510 0.033 0.000 2.196 38 c HN 0.723 nan 8.230 nan 0.000 0.486 39 Y N 1.349 121.617 120.300 -0.053 0.000 2.480 39 Y HA 0.411 4.961 4.550 -0.001 0.000 0.338 39 Y C 0.921 176.757 175.900 -0.107 0.000 1.220 39 Y CA 0.458 58.519 58.100 -0.064 0.000 1.430 39 Y CB 0.556 38.980 38.460 -0.060 0.000 1.311 39 Y HN 0.971 nan 8.280 nan 0.000 0.575 40 c N 1.628 120.175 118.600 -0.089 0.000 2.994 40 c HA 0.948 5.518 4.570 -0.000 0.000 0.305 40 c C -0.773 173.283 174.090 -0.057 0.000 1.251 40 c CA -0.518 55.762 56.329 -0.081 0.000 1.478 40 c CB 0.999 43.454 42.510 -0.092 0.000 1.922 40 c HN 0.982 nan 8.230 nan 0.000 0.472 41 S N 0.376 116.068 115.700 -0.014 0.000 2.588 41 S HA 0.873 5.343 4.470 -0.000 0.000 0.269 41 S C 0.322 174.959 174.600 0.062 0.000 1.157 41 S CA 0.345 58.557 58.200 0.020 0.000 0.824 41 S CB 0.892 64.118 63.200 0.044 0.000 1.126 41 S HN 3.036 nan 8.310 nan 0.000 0.464 42 G N 1.146 109.992 108.800 0.077 0.000 3.909 42 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 42 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 42 G C -0.037 174.979 174.900 0.193 0.000 1.404 42 G CA 0.722 45.890 45.100 0.113 0.000 0.905 42 G HN 1.646 nan 8.290 nan 0.000 0.589 43 H N 0.641 119.746 119.070 0.058 0.000 2.538 43 H HA 0.584 5.140 4.556 -0.000 0.000 0.239 43 H C -0.265 175.098 175.328 0.058 0.000 1.401 43 H CA -0.509 55.576 56.048 0.060 0.000 1.499 43 H CB -0.008 29.802 29.762 0.080 0.000 1.624 43 H HN 0.551 nan 8.280 nan 0.000 0.524 44 c N 5.119 123.671 118.600 -0.079 0.000 2.514 44 c HA 0.327 4.897 4.570 -0.000 0.000 0.392 44 c C -1.703 172.270 174.090 -0.196 0.000 1.294 44 c CA -1.157 55.104 56.329 -0.113 0.000 1.957 44 c CB 0.383 42.848 42.510 -0.074 0.000 2.541 44 c HN 0.644 nan 8.230 nan 0.000 0.569 45 P HA 0.074 nan 4.420 nan 0.000 0.265 45 P C -0.189 177.058 177.300 -0.087 0.000 1.193 45 P CA 0.374 63.397 63.100 -0.128 0.000 0.765 45 P CB 0.542 32.205 31.700 -0.061 0.000 0.823 46 D N 0.415 120.772 120.400 -0.072 0.000 2.332 46 D HA -0.060 4.579 4.640 -0.000 0.000 0.244 46 D C 0.557 176.838 176.300 -0.031 0.000 1.136 46 D CA 0.702 54.674 54.000 -0.046 0.000 0.884 46 D CB -0.425 40.356 40.800 -0.032 0.000 0.906 46 D HN 0.439 nan 8.370 nan 0.000 0.520 47 D N -0.249 120.133 120.400 -0.030 0.000 2.894 47 D HA 0.179 4.819 4.640 -0.000 0.000 0.248 47 D C -0.213 176.072 176.300 -0.026 0.000 1.291 47 D CA -0.592 53.395 54.000 -0.021 0.000 0.840 47 D CB -0.102 40.691 40.800 -0.011 0.000 1.044 47 D HN -0.065 nan 8.370 nan 0.000 0.484 48 A N 1.297 124.095 122.820 -0.036 0.000 2.260 48 A HA 0.408 4.728 4.320 -0.000 0.000 0.308 48 A C 0.149 177.707 177.584 -0.043 0.000 1.254 48 A CA -0.832 51.177 52.037 -0.046 0.000 0.874 48 A CB 0.802 19.765 19.000 -0.061 0.000 1.153 48 A HN 0.455 nan 8.150 nan 0.000 0.527 49 I N 4.052 124.596 120.570 -0.043 0.000 2.471 49 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 49 I C 0.459 176.532 176.117 -0.074 0.000 1.079 49 I CA -0.226 61.046 61.300 -0.048 0.000 1.398 49 I CB -0.098 37.880 38.000 -0.038 0.000 1.403 49 I HN 0.910 nan 8.210 nan 0.000 0.530 50 N N 7.557 126.209 118.700 -0.080 0.000 2.412 50 N HA -0.065 4.675 4.740 -0.000 0.000 0.258 50 N C -0.201 175.203 175.510 -0.177 0.000 1.236 50 N CA -0.079 52.908 53.050 -0.105 0.000 0.882 50 N CB 0.108 38.544 38.487 -0.085 0.000 1.066 50 N HN 0.679 nan 8.380 nan 0.000 0.465 51 N N -0.319 118.262 118.700 -0.200 0.000 2.776 51 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 51 N C -1.169 174.133 175.510 -0.347 0.000 1.111 51 N CA 1.265 54.114 53.050 -0.336 0.000 0.711 51 N CB -1.710 36.448 38.487 -0.549 0.000 1.065 51 N HN 0.869 nan 8.380 nan 0.000 0.556 52 T N -1.195 113.248 114.554 -0.185 0.000 3.071 52 T HA 0.558 4.908 4.350 -0.000 0.000 0.311 52 T C 0.171 174.835 174.700 -0.061 0.000 1.042 52 T CA -0.775 61.258 62.100 -0.113 0.000 1.028 52 T CB 1.758 70.574 68.868 -0.088 0.000 1.068 52 T HN 0.360 nan 8.240 nan 0.000 0.451 53 c N 2.427 121.009 118.600 -0.030 0.000 2.561 53 c HA 0.916 5.486 4.570 -0.000 0.000 0.319 53 c C 0.288 174.393 174.090 0.026 0.000 1.198 53 c CA -1.463 54.865 56.329 -0.001 0.000 1.665 53 c CB -0.151 42.365 42.510 0.010 0.000 2.258 53 c HN 1.105 nan 8.230 nan 0.000 0.493 54 I N 0.680 121.273 120.570 0.039 0.000 2.428 54 I HA 0.765 4.934 4.170 -0.000 0.000 0.296 54 I C 0.061 176.235 176.117 0.094 0.000 0.985 54 I CA 0.112 61.452 61.300 0.065 0.000 1.260 54 I CB 1.508 39.544 38.000 0.061 0.000 1.389 54 I HN 0.839 nan 8.210 nan 0.000 0.484 55 T N 2.338 116.973 114.554 0.136 0.000 2.816 55 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 55 T C 0.036 174.889 174.700 0.254 0.000 1.230 55 T CA -0.659 61.544 62.100 0.170 0.000 1.007 55 T CB 1.534 70.513 68.868 0.186 0.000 1.289 55 T HN 0.862 nan 8.240 nan 0.000 0.508 56 N N 0.298 119.132 118.700 0.224 0.000 2.236 56 N HA 0.259 4.999 4.740 -0.000 0.000 0.196 56 N C 0.954 176.658 175.510 0.323 0.000 1.114 56 N CA 0.205 53.380 53.050 0.209 0.000 0.859 56 N CB 0.350 38.763 38.487 -0.125 0.000 0.982 56 N HN 0.568 nan 8.380 nan 0.000 0.493 57 G N -0.431 108.576 108.800 0.346 0.000 3.223 57 G HA2 0.298 4.258 3.960 -0.000 0.000 0.198 57 G HA3 0.298 4.258 3.960 -0.000 0.000 0.198 57 G C -0.880 174.198 174.900 0.298 0.000 1.980 57 G CA -0.093 45.276 45.100 0.448 0.000 0.828 57 G HN 0.323 nan 8.290 nan 0.000 0.680 58 H N -2.453 116.805 119.070 0.312 0.000 2.834 58 H HA 0.553 5.109 4.556 -0.000 0.000 0.369 58 H C -0.670 174.810 175.328 0.254 0.000 1.174 58 H CA -0.678 55.534 56.048 0.274 0.000 1.165 58 H CB 1.672 31.652 29.762 0.363 0.000 1.820 58 H HN 0.495 nan 8.280 nan 0.000 0.558 59 c N 2.246 121.025 118.600 0.299 0.000 2.398 59 c HA 0.618 5.188 4.570 -0.000 0.000 0.364 59 c C -0.466 173.805 174.090 0.301 0.000 1.219 59 c CA -0.567 55.888 56.329 0.211 0.000 2.312 59 c CB -1.167 41.402 42.510 0.099 0.000 2.428 59 c HN 0.663 nan 8.230 nan 0.000 0.564 60 F N 0.104 120.138 119.950 0.139 0.000 2.626 60 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 60 F C -0.470 175.387 175.800 0.094 0.000 1.088 60 F CA -1.053 57.014 58.000 0.112 0.000 0.949 60 F CB 0.928 39.983 39.000 0.091 0.000 1.322 60 F HN 0.716 nan 8.300 nan 0.000 0.461 61 A N 2.969 125.927 122.820 0.229 0.000 2.454 61 A HA 0.880 5.200 4.320 -0.000 0.000 0.302 61 A C -1.775 176.000 177.584 0.319 0.000 1.079 61 A CA -0.903 51.233 52.037 0.164 0.000 0.731 61 A CB 1.624 20.665 19.000 0.068 0.000 1.299 61 A HN 1.124 nan 8.150 nan 0.000 0.413 62 I N 1.211 121.945 120.570 0.274 0.000 2.802 62 I HA 0.658 4.827 4.170 -0.000 0.000 0.298 62 I C -1.762 174.430 176.117 0.124 0.000 1.176 62 I CA -1.018 60.405 61.300 0.204 0.000 1.025 62 I CB 1.829 39.965 38.000 0.225 0.000 1.243 62 I HN 0.754 nan 8.210 nan 0.000 0.424 63 I N 6.509 127.128 120.570 0.081 0.000 2.545 63 I HA 0.478 4.647 4.170 -0.000 0.000 0.292 63 I C -1.410 174.731 176.117 0.040 0.000 1.040 63 I CA -0.021 61.313 61.300 0.056 0.000 1.068 63 I CB 1.624 39.651 38.000 0.044 0.000 1.251 63 I HN 0.676 nan 8.210 nan 0.000 0.424 64 E N 5.693 125.912 120.200 0.032 0.000 2.383 64 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 64 E C -1.796 174.812 176.600 0.014 0.000 0.918 64 E CA -0.952 55.459 56.400 0.018 0.000 0.764 64 E CB 2.145 31.853 29.700 0.012 0.000 1.252 64 E HN 0.598 nan 8.360 nan 0.000 0.449 65 E N 1.879 122.084 120.200 0.009 0.000 2.187 65 E HA 0.293 4.643 4.350 -0.000 0.000 0.268 65 E C -1.006 175.595 176.600 0.002 0.000 0.896 65 E CA -0.824 55.580 56.400 0.007 0.000 0.766 65 E CB 1.259 30.962 29.700 0.006 0.000 1.142 65 E HN 0.533 nan 8.360 nan 0.000 0.408 66 D N 2.289 122.690 120.400 0.002 0.000 2.469 66 D HA 0.048 4.688 4.640 -0.000 0.000 0.278 66 D C 0.247 176.546 176.300 -0.002 0.000 1.231 66 D CA -0.403 53.596 54.000 -0.001 0.000 1.075 66 D CB 0.340 41.138 40.800 -0.002 0.000 1.121 66 D HN 0.352 nan 8.370 nan 0.000 0.571 67 D N -1.123 119.275 120.400 -0.003 0.000 2.348 67 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 67 D C 0.410 176.708 176.300 -0.002 0.000 0.970 67 D CA 0.759 54.757 54.000 -0.003 0.000 0.889 67 D CB 0.068 40.865 40.800 -0.004 0.000 0.912 67 D HN 0.412 nan 8.370 nan 0.000 0.524 68 Q N -0.648 119.151 119.800 -0.001 0.000 2.195 68 Q HA 0.456 4.796 4.340 -0.000 0.000 0.250 68 Q C 1.193 177.194 176.000 0.001 0.000 0.988 68 Q CA -0.736 55.067 55.803 -0.000 0.000 0.911 68 Q CB 0.165 28.903 28.738 0.000 0.000 1.258 68 Q HN -0.093 nan 8.270 nan 0.000 0.475 69 G N 0.228 109.029 108.800 0.002 0.000 2.843 69 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.205 69 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.205 69 G C 0.246 175.148 174.900 0.004 0.000 1.160 69 G CA 0.130 45.232 45.100 0.003 0.000 0.819 69 G HN 0.462 nan 8.290 nan 0.000 0.516 70 E N 1.330 121.532 120.200 0.004 0.000 2.316 70 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 70 E C 0.430 177.034 176.600 0.007 0.000 1.029 70 E CA -0.121 56.283 56.400 0.005 0.000 0.871 70 E CB 0.615 30.318 29.700 0.005 0.000 1.022 70 E HN 0.166 nan 8.360 nan 0.000 0.418 71 T N 1.013 115.573 114.554 0.010 0.000 2.797 71 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 71 T C -0.318 174.393 174.700 0.018 0.000 0.991 71 T CA -0.890 61.218 62.100 0.014 0.000 0.979 71 T CB 1.216 70.092 68.868 0.014 0.000 0.943 71 T HN 0.361 nan 8.240 nan 0.000 0.444 72 T N 2.145 116.713 114.554 0.022 0.000 2.841 72 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 72 T C -0.553 174.172 174.700 0.042 0.000 1.000 72 T CA -1.089 61.029 62.100 0.029 0.000 0.977 72 T CB 1.072 69.956 68.868 0.027 0.000 0.979 72 T HN 0.416 nan 8.240 nan 0.000 0.446 73 L N 1.729 122.980 121.223 0.047 0.000 2.360 73 L HA 0.928 5.268 4.340 -0.000 0.000 0.271 73 L C 0.390 177.308 176.870 0.081 0.000 1.057 73 L CA -0.883 53.994 54.840 0.062 0.000 0.803 73 L CB 0.857 42.946 42.059 0.050 0.000 1.207 73 L HN 1.169 nan 8.230 nan 0.000 0.445 74 A N 1.035 123.922 122.820 0.112 0.000 2.594 74 A HA 0.871 5.191 4.320 -0.000 0.000 0.295 74 A C -0.898 176.751 177.584 0.108 0.000 1.071 74 A CA -0.350 51.769 52.037 0.137 0.000 0.685 74 A CB 1.730 20.854 19.000 0.207 0.000 1.285 74 A HN 0.736 nan 8.150 nan 0.000 0.405 75 S N -0.378 115.302 115.700 -0.033 0.000 2.618 75 S HA 1.006 5.476 4.470 -0.000 0.000 0.277 75 S C 0.002 174.260 174.600 -0.570 0.000 1.138 75 S CA -0.231 57.729 58.200 -0.400 0.000 0.844 75 S CB 1.576 64.649 63.200 -0.211 0.000 1.127 75 S HN 2.597 nan 8.310 nan 0.000 0.474 76 G N -0.742 107.381 108.800 -1.128 0.000 2.360 76 G HA2 0.404 4.363 3.960 -0.000 0.000 0.276 76 G HA3 0.404 4.363 3.960 -0.000 0.000 0.276 76 G C -1.650 173.043 174.900 -0.345 0.000 1.256 76 G CA -0.291 44.488 45.100 -0.536 0.000 0.890 76 G HN 1.008 nan 8.290 nan 0.000 0.486 77 c N 0.707 119.390 118.600 0.139 0.000 2.341 77 c HA 0.774 5.344 4.570 -0.000 0.000 0.338 77 c C 0.579 174.959 174.090 0.484 0.000 1.257 77 c CA -0.190 56.305 56.329 0.275 0.000 1.883 77 c CB 0.303 42.917 42.510 0.174 0.000 2.334 77 c HN 0.704 nan 8.230 nan 0.000 0.524 78 M N 5.258 125.141 119.600 0.471 0.000 2.066 78 M HA 0.311 4.791 4.480 -0.000 0.000 0.340 78 M C 0.102 176.568 176.300 0.276 0.000 1.053 78 M CA -0.307 55.180 55.300 0.312 0.000 0.983 78 M CB 0.356 33.122 32.600 0.276 0.000 1.520 78 M HN 0.810 nan 8.290 nan 0.000 0.428 79 K N 3.710 124.229 120.400 0.199 0.000 2.319 79 K HA 0.011 4.330 4.320 -0.000 0.000 0.265 79 K C -0.862 175.894 176.600 0.259 0.000 1.000 79 K CA -0.417 55.996 56.287 0.210 0.000 0.943 79 K CB 0.395 32.981 32.500 0.144 0.000 0.950 79 K HN 0.605 nan 8.250 nan 0.000 0.485 80 Y N 1.791 122.192 120.300 0.169 0.000 2.721 80 Y HA -0.081 4.469 4.550 -0.000 0.000 0.329 80 Y C 0.070 176.048 175.900 0.131 0.000 1.211 80 Y CA 0.504 58.713 58.100 0.181 0.000 1.512 80 Y CB 0.617 39.155 38.460 0.130 0.000 1.249 80 Y HN 0.806 nan 8.280 nan 0.000 0.549 81 E N 4.679 124.656 120.200 -0.372 0.000 2.499 81 E HA 0.251 4.601 4.350 -0.000 0.000 0.199 81 E C 1.125 177.449 176.600 -0.461 0.000 1.016 81 E CA 0.303 56.521 56.400 -0.303 0.000 0.933 81 E CB 0.017 29.637 29.700 -0.134 0.000 1.050 81 E HN 1.116 nan 8.360 nan 0.000 0.462 82 G N 1.572 109.747 108.800 -1.042 0.000 2.514 82 G HA2 -0.439 3.520 3.960 -0.000 0.000 0.265 82 G HA3 -0.439 3.520 3.960 -0.000 0.000 0.265 82 G C 1.100 175.817 174.900 -0.305 0.000 1.150 82 G CA 0.392 45.133 45.100 -0.599 0.000 0.959 82 G HN 0.374 nan 8.290 nan 0.000 0.556 83 S N 0.754 116.393 115.700 -0.102 0.000 2.383 83 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 83 S C 0.826 175.421 174.600 -0.008 0.000 1.026 83 S CA 1.939 60.127 58.200 -0.021 0.000 0.981 83 S CB -0.330 62.869 63.200 -0.001 0.000 0.818 83 S HN 0.684 nan 8.310 nan 0.000 0.472 84 D N 0.750 121.126 120.400 -0.039 0.000 2.372 84 D HA 0.552 5.192 4.640 -0.000 0.000 0.243 84 D C -0.842 175.500 176.300 0.069 0.000 1.121 84 D CA 0.321 54.318 54.000 -0.005 0.000 0.898 84 D CB 0.544 41.315 40.800 -0.047 0.000 1.202 84 D HN 0.388 nan 8.370 nan 0.000 0.428 85 F N 0.997 120.903 119.950 -0.075 0.000 2.650 85 F HA 0.306 4.833 4.527 -0.000 0.000 0.310 85 F C -1.797 173.956 175.800 -0.078 0.000 1.112 85 F CA -0.546 57.405 58.000 -0.082 0.000 0.986 85 F CB 1.522 40.481 39.000 -0.068 0.000 1.285 85 F HN 0.208 nan 8.300 nan 0.000 0.440 86 Q N 5.720 124.887 119.800 -1.055 0.000 2.313 86 Q HA 0.427 4.767 4.340 -0.000 0.000 0.255 86 Q C -1.537 173.970 176.000 -0.821 0.000 0.944 86 Q CA -0.513 54.920 55.803 -0.617 0.000 0.881 86 Q CB 1.994 30.534 28.738 -0.330 0.000 1.375 86 Q HN 1.040 nan 8.270 nan 0.000 0.422 87 c N 3.802 122.123 118.600 -0.465 0.000 2.857 87 c HA 0.356 4.926 4.570 -0.000 0.000 0.328 87 c C 1.667 175.693 174.090 -0.106 0.000 1.957 87 c CA 0.198 56.364 56.329 -0.272 0.000 2.134 87 c CB 0.159 42.618 42.510 -0.085 0.000 1.814 87 c HN 0.990 nan 8.230 nan 0.000 0.703 88 K N 0.350 120.736 120.400 -0.024 0.000 2.186 88 K HA 0.023 4.342 4.320 -0.000 0.000 0.202 88 K C -0.423 176.164 176.600 -0.022 0.000 1.052 88 K CA 0.898 57.180 56.287 -0.007 0.000 0.965 88 K CB -0.058 32.458 32.500 0.026 0.000 0.746 88 K HN 0.507 nan 8.250 nan 0.000 0.457 89 D N 1.152 121.536 120.400 -0.026 0.000 2.563 89 D HA 0.079 4.719 4.640 -0.000 0.000 0.222 89 D C -0.922 175.348 176.300 -0.050 0.000 1.145 89 D CA 0.270 54.255 54.000 -0.025 0.000 1.001 89 D CB 0.976 41.772 40.800 -0.006 0.000 1.049 89 D HN -0.165 nan 8.370 nan 0.000 0.515 90 S N 1.770 117.439 115.700 -0.053 0.000 2.062 90 S HA 0.206 4.676 4.470 -0.000 0.000 0.163 90 S C -1.641 172.933 174.600 -0.044 0.000 1.612 90 S CA -0.941 57.223 58.200 -0.061 0.000 1.251 90 S CB 1.468 64.619 63.200 -0.083 0.000 1.174 90 S HN 0.163 nan 8.310 nan 0.000 0.428 91 P HA -0.089 nan 4.420 nan 0.000 0.220 91 P C 0.872 178.156 177.300 -0.026 0.000 1.144 91 P CA 1.081 64.166 63.100 -0.025 0.000 0.800 91 P CB 0.157 31.845 31.700 -0.020 0.000 0.772 92 K N -0.997 119.383 120.400 -0.032 0.000 2.361 92 K HA 0.218 4.538 4.320 -0.000 0.000 0.196 92 K C 0.985 177.565 176.600 -0.033 0.000 1.039 92 K CA -0.092 56.177 56.287 -0.031 0.000 1.001 92 K CB -0.005 32.476 32.500 -0.033 0.000 0.795 92 K HN 0.072 nan 8.250 nan 0.000 0.495 93 A N 2.186 124.983 122.820 -0.039 0.000 2.445 93 A HA 0.042 4.362 4.320 -0.000 0.000 0.242 93 A C -0.187 177.379 177.584 -0.029 0.000 1.075 93 A CA -0.375 51.639 52.037 -0.040 0.000 0.777 93 A CB 0.084 19.054 19.000 -0.049 0.000 1.013 93 A HN 0.269 nan 8.150 nan 0.000 0.493 94 Q N 0.920 120.704 119.800 -0.027 0.000 2.414 94 Q HA 0.096 4.436 4.340 -0.000 0.000 0.288 94 Q C 0.240 176.230 176.000 -0.016 0.000 1.086 94 Q CA -0.346 55.445 55.803 -0.020 0.000 0.943 94 Q CB -0.010 28.716 28.738 -0.019 0.000 1.282 94 Q HN 0.512 nan 8.270 nan 0.000 0.438 95 L N 0.832 122.048 121.223 -0.012 0.000 2.072 95 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 95 L C 1.331 178.198 176.870 -0.006 0.000 1.079 95 L CA 1.548 56.383 54.840 -0.008 0.000 0.752 95 L CB -0.566 41.490 42.059 -0.006 0.000 0.906 95 L HN 0.620 nan 8.230 nan 0.000 0.436 96 R N 1.075 121.572 120.500 -0.005 0.000 4.792 96 R HA 0.175 4.515 4.340 -0.000 0.000 0.205 96 R C -0.079 176.221 176.300 0.000 0.000 1.875 96 R CA 0.023 56.123 56.100 -0.001 0.000 1.588 96 R CB -0.449 29.850 30.300 -0.001 0.000 1.401 96 R HN 0.246 nan 8.270 nan 0.000 0.834 97 R N -0.287 120.212 120.500 -0.001 0.000 2.566 97 R HA 0.285 4.625 4.340 -0.000 0.000 0.271 97 R C -1.624 174.678 176.300 0.004 0.000 1.071 97 R CA -0.318 55.783 56.100 0.001 0.000 0.915 97 R CB 2.046 32.340 30.300 -0.011 0.000 1.228 97 R HN 0.011 nan 8.270 nan 0.000 0.449 98 T N 5.144 119.707 114.554 0.015 0.000 3.011 98 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 98 T C -1.038 173.684 174.700 0.037 0.000 0.997 98 T CA -0.503 61.609 62.100 0.020 0.000 1.007 98 T CB 0.983 69.866 68.868 0.025 0.000 1.017 98 T HN 0.548 nan 8.240 nan 0.000 0.443 99 I N 2.229 122.818 120.570 0.033 0.000 2.646 99 I HA 0.646 4.815 4.170 -0.000 0.000 0.299 99 I C -0.961 175.202 176.117 0.076 0.000 1.036 99 I CA -0.709 60.629 61.300 0.063 0.000 1.074 99 I CB 1.899 39.903 38.000 0.007 0.000 1.258 99 I HN 0.582 nan 8.210 nan 0.000 0.430 100 E N 5.069 125.345 120.200 0.127 0.000 2.317 100 E HA 0.512 4.861 4.350 -0.000 0.000 0.270 100 E C -1.631 175.079 176.600 0.182 0.000 0.885 100 E CA -0.695 55.780 56.400 0.125 0.000 0.760 100 E CB 2.259 32.021 29.700 0.103 0.000 1.227 100 E HN 0.554 nan 8.360 nan 0.000 0.434 101 c N 1.081 119.792 118.600 0.185 0.000 2.848 101 c HA 0.858 5.427 4.570 -0.000 0.000 0.317 101 c C -0.442 173.792 174.090 0.241 0.000 1.260 101 c CA -0.717 55.766 56.329 0.256 0.000 1.656 101 c CB 0.228 42.914 42.510 0.293 0.000 2.174 101 c HN 0.984 nan 8.230 nan 0.000 0.479 102 c N 0.155 118.929 118.600 0.290 0.000 3.292 102 c HA 0.721 5.291 4.570 -0.000 0.000 0.338 102 c C -0.519 173.672 174.090 0.168 0.000 1.323 102 c CA -0.709 55.743 56.329 0.205 0.000 1.232 102 c CB 1.328 43.901 42.510 0.105 0.000 1.517 102 c HN 1.041 nan 8.230 nan 0.000 0.470 103 R N 0.196 120.715 120.500 0.032 0.000 2.727 103 R HA 0.407 4.746 4.340 -0.000 0.000 0.410 103 R C -0.387 175.821 176.300 -0.152 0.000 1.101 103 R CA 0.108 56.129 56.100 -0.133 0.000 1.045 103 R CB 0.719 30.831 30.300 -0.313 0.000 1.380 103 R HN 0.924 nan 8.270 nan 0.000 0.587 104 T N -0.132 114.366 114.554 -0.095 0.000 2.888 104 T HA 0.229 4.578 4.350 -0.000 0.000 0.284 104 T C -0.152 174.498 174.700 -0.082 0.000 1.017 104 T CA -0.555 61.480 62.100 -0.108 0.000 1.022 104 T CB 1.596 70.409 68.868 -0.091 0.000 1.013 104 T HN 0.209 nan 8.240 nan 0.000 0.465 105 N N 2.198 120.843 118.700 -0.091 0.000 2.236 105 N HA -0.066 4.674 4.740 -0.000 0.000 0.274 105 N C 0.024 175.539 175.510 0.008 0.000 1.339 105 N CA 0.109 53.131 53.050 -0.046 0.000 0.845 105 N CB 0.001 38.461 38.487 -0.045 0.000 1.091 105 N HN 0.517 nan 8.380 nan 0.000 0.489 106 L N 2.467 123.715 121.223 0.042 0.000 4.496 106 L HA -0.320 4.020 4.340 -0.000 0.000 0.419 106 L C 2.025 178.951 176.870 0.094 0.000 1.139 106 L CA 0.680 55.580 54.840 0.099 0.000 0.975 106 L CB -2.437 39.704 42.059 0.136 0.000 2.099 106 L HN 0.803 nan 8.230 nan 0.000 0.818 107 c N -1.195 117.439 118.600 0.056 0.000 2.409 107 c HA -0.072 4.498 4.570 -0.000 0.000 0.284 107 c C 2.299 176.446 174.090 0.096 0.000 1.354 107 c CA 0.788 57.148 56.329 0.052 0.000 1.787 107 c CB -1.239 41.273 42.510 0.003 0.000 1.900 107 c HN 0.835 nan 8.230 nan 0.000 0.520 108 N N 1.163 119.901 118.700 0.064 0.000 2.422 108 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 108 N C 1.680 177.164 175.510 -0.044 0.000 1.080 108 N CA 1.102 54.172 53.050 0.032 0.000 0.893 108 N CB -0.888 37.604 38.487 0.008 0.000 0.973 108 N HN 0.822 nan 8.380 nan 0.000 0.456 109 Q N 0.437 120.147 119.800 -0.150 0.000 2.061 109 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 109 Q C 0.150 176.002 176.000 -0.246 0.000 0.984 109 Q CA 1.266 56.816 55.803 -0.422 0.000 0.846 109 Q CB -0.317 28.013 28.738 -0.680 0.000 0.902 109 Q HN 0.496 nan 8.270 nan 0.000 0.421 110 Y N 0.685 120.892 120.300 -0.155 0.000 2.922 110 Y HA 0.189 4.739 4.550 -0.000 0.000 0.379 110 Y C -0.465 175.399 175.900 -0.060 0.000 1.057 110 Y CA -0.010 58.034 58.100 -0.093 0.000 1.687 110 Y CB -0.155 38.265 38.460 -0.066 0.000 1.707 110 Y HN 0.091 nan 8.280 nan 0.000 0.462 111 L N 0.533 121.784 121.223 0.046 0.000 2.431 111 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 111 L C -0.443 176.442 176.870 0.026 0.000 0.978 111 L CA -0.841 54.029 54.840 0.050 0.000 0.822 111 L CB 2.319 44.413 42.059 0.059 0.000 1.310 111 L HN 0.133 nan 8.230 nan 0.000 0.409 112 Q N 3.788 123.610 119.800 0.037 0.000 2.458 112 Q HA 0.273 4.612 4.340 -0.000 0.000 0.332 112 Q C -2.365 173.655 176.000 0.034 0.000 0.825 112 Q CA -1.197 54.621 55.803 0.026 0.000 1.076 112 Q CB 1.244 29.995 28.738 0.021 0.000 1.394 112 Q HN 0.441 nan 8.270 nan 0.000 0.393 113 P HA -0.022 nan 4.420 nan 0.000 0.265 113 P C -0.267 177.054 177.300 0.035 0.000 1.193 113 P CA 0.511 63.639 63.100 0.046 0.000 0.765 113 P CB 0.849 32.586 31.700 0.062 0.000 0.823 114 T N 1.024 115.596 114.554 0.030 0.000 2.823 114 T HA 0.474 4.824 4.350 -0.000 0.000 0.279 114 T C 0.262 174.974 174.700 0.020 0.000 0.998 114 T CA -0.984 61.129 62.100 0.023 0.000 0.994 114 T CB 0.568 69.447 68.868 0.019 0.000 0.960 114 T HN 0.186 nan 8.240 nan 0.000 0.448 115 L N 4.652 125.886 121.223 0.018 0.000 2.485 115 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 115 L C -1.365 175.512 176.870 0.011 0.000 1.207 115 L CA -1.715 53.134 54.840 0.014 0.000 0.855 115 L CB 0.062 42.128 42.059 0.012 0.000 1.114 115 L HN 0.588 nan 8.230 nan 0.000 0.485 116 P HA 0.061 nan 4.420 nan 0.000 0.271 116 P C -2.241 175.063 177.300 0.007 0.000 1.238 116 P CA -0.897 62.207 63.100 0.007 0.000 0.794 116 P CB -0.141 31.562 31.700 0.005 0.000 0.959 117 P HA 0.055 nan 4.420 nan 0.000 0.216 117 P C -1.286 176.017 177.300 0.004 0.000 1.151 117 P CA 0.690 63.793 63.100 0.005 0.000 0.863 117 P CB 0.592 32.295 31.700 0.005 0.000 0.790 118 V N 0.000 119.916 119.914 0.003 0.000 2.409 118 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 118 V CA 0.000 62.301 62.300 0.002 0.000 1.235 118 V CB 0.000 31.824 31.823 0.002 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556