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 2goo_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 0.000 177.297 177.300 -0.004 0.000 1.155 34 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 34 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 35 F N 0.045 119.982 119.950 -0.021 0.000 2.767 35 F HA 0.483 5.010 4.527 0.000 0.000 0.323 35 F C -0.243 175.546 175.800 -0.019 0.000 1.091 35 F CA -0.672 57.315 58.000 -0.023 0.000 1.192 35 F CB 0.322 39.302 39.000 -0.034 0.000 1.056 35 F HN 0.144 nan 8.300 nan 0.000 0.571 36 L N 2.457 123.427 121.223 -0.421 0.000 2.322 36 L HA 0.534 4.874 4.340 0.000 0.000 0.281 36 L C -0.452 176.331 176.870 -0.144 0.000 1.014 36 L CA -0.876 53.809 54.840 -0.258 0.000 0.815 36 L CB 1.526 43.310 42.059 -0.458 0.000 1.247 36 L HN 0.150 nan 8.230 nan 0.000 0.421 37 K N 4.104 124.470 120.400 -0.056 0.000 2.182 37 K HA 0.714 5.034 4.320 0.000 0.000 0.262 37 K C -1.603 174.979 176.600 -0.030 0.000 0.957 37 K CA -0.485 55.780 56.287 -0.037 0.000 0.842 37 K CB 1.036 33.531 32.500 -0.008 0.000 1.099 37 K HN 0.766 nan 8.250 nan 0.000 0.438 38 c N 2.486 121.063 118.600 -0.038 0.000 2.994 38 c HA 0.318 4.888 4.570 0.000 0.000 0.304 38 c C -1.038 173.042 174.090 -0.016 0.000 1.273 38 c CA -1.203 55.106 56.329 -0.033 0.000 1.537 38 c CB 0.732 43.197 42.510 -0.076 0.000 2.001 38 c HN 0.880 nan 8.230 nan 0.000 0.471 39 Y N 1.834 122.052 120.300 -0.136 0.000 2.346 39 Y HA 0.496 5.046 4.550 0.000 0.000 0.330 39 Y C 0.419 176.216 175.900 -0.171 0.000 1.178 39 Y CA -0.241 57.769 58.100 -0.149 0.000 1.331 39 Y CB 0.474 38.825 38.460 -0.182 0.000 1.253 39 Y HN 0.945 nan 8.280 nan 0.000 0.529 40 C N 3.508 122.325 119.300 -0.806 0.000 2.547 40 C HA 0.836 5.296 4.460 0.000 0.000 0.313 40 C C -0.557 173.971 174.990 -0.771 0.000 1.191 40 C CA -0.940 57.707 59.018 -0.617 0.000 1.474 40 C CB 0.723 28.271 27.740 -0.320 0.000 2.081 40 C HN 0.871 nan 8.230 nan 0.000 0.476 41 S N 1.519 116.956 115.700 -0.438 0.000 2.720 41 S HA 0.630 5.100 4.470 0.000 0.000 0.278 41 S C 0.658 175.194 174.600 -0.107 0.000 1.172 41 S CA 1.001 59.050 58.200 -0.252 0.000 1.019 41 S CB 0.623 63.752 63.200 -0.118 0.000 1.049 41 S HN 2.878 nan 8.310 nan 0.000 0.483 42 G N 4.017 112.742 108.800 -0.125 0.000 2.284 42 G HA2 -0.201 3.759 3.960 0.000 0.000 0.247 42 G HA3 -0.201 3.759 3.960 0.000 0.000 0.247 42 G C 0.343 175.042 174.900 -0.334 0.000 1.012 42 G CA 0.446 45.432 45.100 -0.189 0.000 0.618 42 G HN 0.777 nan 8.290 nan 0.000 0.521 43 H N -0.064 118.990 119.070 -0.027 0.000 2.510 43 H HA 0.332 4.889 4.556 0.000 0.000 0.266 43 H C 0.706 176.015 175.328 -0.031 0.000 1.146 43 H CA -0.005 56.056 56.048 0.022 0.000 0.993 43 H CB -0.145 29.708 29.762 0.152 0.000 1.727 43 H HN 0.420 nan 8.280 nan 0.000 0.590 44 C N 3.223 122.516 119.300 -0.012 0.000 2.662 44 C HA 0.155 4.615 4.460 0.000 0.000 0.420 44 C C -1.366 173.616 174.990 -0.013 0.000 1.314 44 C CA -0.989 58.001 59.018 -0.047 0.000 1.963 44 C CB 0.348 28.034 27.740 -0.090 0.000 2.686 44 C HN 0.349 nan 8.230 nan 0.000 0.609 45 P HA 0.140 nan 4.420 nan 0.000 0.269 45 P C 0.061 177.351 177.300 -0.016 0.000 1.209 45 P CA 0.108 63.205 63.100 -0.005 0.000 0.776 45 P CB 0.475 32.170 31.700 -0.008 0.000 0.876 46 D N 0.099 120.493 120.400 -0.010 0.000 2.309 46 D HA -0.138 4.503 4.640 0.000 0.000 0.212 46 D C 0.543 176.833 176.300 -0.017 0.000 0.968 46 D CA 1.202 55.193 54.000 -0.015 0.000 0.882 46 D CB -0.215 40.579 40.800 -0.010 0.000 0.918 46 D HN 0.488 nan 8.370 nan 0.000 0.503 47 D N -0.242 120.148 120.400 -0.015 0.000 3.058 47 D HA 0.212 4.852 4.640 0.000 0.000 0.272 47 D C -0.413 175.873 176.300 -0.023 0.000 1.350 47 D CA -0.531 53.459 54.000 -0.016 0.000 0.863 47 D CB -0.302 40.492 40.800 -0.011 0.000 1.064 47 D HN -0.049 nan 8.370 nan 0.000 0.488 48 A N 0.890 123.691 122.820 -0.032 0.000 2.366 48 A HA 0.476 4.796 4.320 0.000 0.000 0.272 48 A C 0.272 177.833 177.584 -0.038 0.000 1.135 48 A CA -0.575 51.436 52.037 -0.044 0.000 0.804 48 A CB 0.281 19.241 19.000 -0.067 0.000 1.064 48 A HN 0.478 nan 8.150 nan 0.000 0.499 49 I N 2.958 123.508 120.570 -0.034 0.000 2.291 49 I HA 0.123 4.293 4.170 0.000 0.000 0.290 49 I C 0.570 176.671 176.117 -0.026 0.000 1.050 49 I CA -0.095 61.190 61.300 -0.024 0.000 1.245 49 I CB 0.288 38.279 38.000 -0.015 0.000 1.405 49 I HN 0.870 nan 8.210 nan 0.000 0.478 50 N N 5.303 123.989 118.700 -0.024 0.000 2.727 50 N HA -0.273 4.467 4.740 0.000 0.000 0.251 50 N C -0.157 175.336 175.510 -0.027 0.000 1.040 50 N CA 0.723 53.765 53.050 -0.014 0.000 0.712 50 N CB -1.146 37.343 38.487 0.004 0.000 0.912 50 N HN 0.784 nan 8.380 nan 0.000 0.545 51 N N -1.625 117.028 118.700 -0.079 0.000 2.721 51 N HA -0.197 4.543 4.740 0.000 0.000 0.249 51 N C -1.278 174.112 175.510 -0.200 0.000 1.072 51 N CA 1.773 54.709 53.050 -0.190 0.000 0.710 51 N CB -0.973 37.371 38.487 -0.239 0.000 0.993 51 N HN 0.562 nan 8.380 nan 0.000 0.547 52 T N -0.427 114.059 114.554 -0.113 0.000 2.861 52 T HA 0.725 5.075 4.350 0.000 0.000 0.287 52 T C 0.121 174.773 174.700 -0.080 0.000 1.003 52 T CA -0.527 61.528 62.100 -0.076 0.000 0.977 52 T CB 1.547 70.398 68.868 -0.027 0.000 0.996 52 T HN 0.402 nan 8.240 nan 0.000 0.448 53 c N 1.812 120.364 118.600 -0.080 0.000 2.971 53 c HA 0.927 5.497 4.570 0.000 0.000 0.310 53 c C -0.826 173.229 174.090 -0.059 0.000 1.285 53 c CA -1.171 55.119 56.329 -0.065 0.000 1.593 53 c CB -0.121 42.347 42.510 -0.070 0.000 2.076 53 c HN 0.884 nan 8.230 nan 0.000 0.472 54 I N 1.182 121.719 120.570 -0.054 0.000 2.569 54 I HA 0.773 4.943 4.170 0.000 0.000 0.296 54 I C 0.249 176.313 176.117 -0.088 0.000 1.028 54 I CA 0.084 61.342 61.300 -0.070 0.000 1.082 54 I CB 2.263 40.232 38.000 -0.051 0.000 1.264 54 I HN 0.985 nan 8.210 nan 0.000 0.429 55 T N 1.632 116.093 114.554 -0.156 0.000 2.769 55 T HA 0.239 4.589 4.350 0.000 0.000 0.306 55 T C -0.317 174.153 174.700 -0.385 0.000 1.400 55 T CA -0.644 61.348 62.100 -0.180 0.000 1.007 55 T CB 1.213 70.013 68.868 -0.114 0.000 1.392 55 T HN 0.739 nan 8.240 nan 0.000 0.500 56 N N 0.390 118.905 118.700 -0.307 0.000 2.280 56 N HA 0.262 5.002 4.740 0.000 0.000 0.192 56 N C 0.999 176.312 175.510 -0.329 0.000 1.109 56 N CA 0.674 53.463 53.050 -0.435 0.000 0.855 56 N CB 0.299 38.749 38.487 -0.063 0.000 0.974 56 N HN 0.594 nan 8.380 nan 0.000 0.482 57 G N -0.581 108.095 108.800 -0.207 0.000 2.727 57 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 57 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 57 G C -0.430 174.266 174.900 -0.339 0.000 2.076 57 G CA -0.250 44.809 45.100 -0.069 0.000 0.744 57 G HN 0.336 nan 8.290 nan 0.000 0.775 58 H N -1.502 117.599 119.070 0.051 0.000 2.895 58 H HA 0.387 4.943 4.556 0.000 0.000 0.373 58 H C -0.996 174.378 175.328 0.077 0.000 1.174 58 H CA -0.817 55.274 56.048 0.071 0.000 1.144 58 H CB 1.706 31.526 29.762 0.095 0.000 1.793 58 H HN 0.361 nan 8.280 nan 0.000 0.551 59 c N 2.511 121.216 118.600 0.176 0.000 2.459 59 c HA 0.514 5.084 4.570 0.000 0.000 0.374 59 c C 0.110 174.306 174.090 0.176 0.000 1.241 59 c CA -0.533 55.847 56.329 0.086 0.000 2.352 59 c CB -1.146 41.377 42.510 0.021 0.000 2.490 59 c HN 0.644 nan 8.230 nan 0.000 0.583 60 F N 0.088 120.055 119.950 0.030 0.000 2.626 60 F HA 0.863 5.390 4.527 0.000 0.000 0.311 60 F C -0.418 175.396 175.800 0.024 0.000 1.088 60 F CA -1.035 56.972 58.000 0.011 0.000 0.949 60 F CB 1.037 40.016 39.000 -0.035 0.000 1.322 60 F HN 0.685 nan 8.300 nan 0.000 0.461 61 A N 2.497 125.452 122.820 0.224 0.000 2.401 61 A HA 0.835 5.155 4.320 0.000 0.000 0.310 61 A C -1.779 175.984 177.584 0.297 0.000 1.075 61 A CA -0.852 51.294 52.037 0.181 0.000 0.746 61 A CB 1.567 20.623 19.000 0.094 0.000 1.277 61 A HN 1.098 nan 8.150 nan 0.000 0.425 62 I N 2.208 122.948 120.570 0.283 0.000 2.499 62 I HA 0.577 4.748 4.170 0.000 0.000 0.288 62 I C -1.412 174.794 176.117 0.148 0.000 1.048 62 I CA -0.900 60.522 61.300 0.204 0.000 1.062 62 I CB 1.180 39.301 38.000 0.201 0.000 1.238 62 I HN 0.724 nan 8.210 nan 0.000 0.426 63 I N 8.109 128.739 120.570 0.100 0.000 2.359 63 I HA 0.414 4.584 4.170 0.000 0.000 0.294 63 I C -0.851 175.304 176.117 0.063 0.000 0.987 63 I CA -0.009 61.338 61.300 0.078 0.000 1.225 63 I CB 0.833 38.870 38.000 0.061 0.000 1.366 63 I HN 0.649 nan 8.210 nan 0.000 0.466 64 E N 5.966 126.202 120.200 0.060 0.000 2.292 64 E HA 0.348 4.698 4.350 0.000 0.000 0.272 64 E C -1.503 175.118 176.600 0.035 0.000 0.881 64 E CA -0.916 55.511 56.400 0.045 0.000 0.754 64 E CB 1.995 31.725 29.700 0.050 0.000 1.201 64 E HN 0.539 nan 8.360 nan 0.000 0.425 65 E N 3.144 123.360 120.200 0.027 0.000 2.134 65 E HA 0.076 4.427 4.350 0.000 0.000 0.278 65 E C -0.570 176.040 176.600 0.017 0.000 0.959 65 E CA -0.656 55.756 56.400 0.021 0.000 0.783 65 E CB 0.830 30.541 29.700 0.017 0.000 1.095 65 E HN 0.571 nan 8.360 nan 0.000 0.399 66 D N 3.211 123.620 120.400 0.016 0.000 2.376 66 D HA -0.072 4.568 4.640 0.000 0.000 0.268 66 D C 0.588 176.894 176.300 0.009 0.000 1.252 66 D CA -0.003 54.004 54.000 0.012 0.000 1.041 66 D CB 0.379 41.186 40.800 0.011 0.000 1.109 66 D HN 0.395 nan 8.370 nan 0.000 0.552 67 D N -0.891 119.513 120.400 0.007 0.000 2.178 67 D HA -0.169 4.471 4.640 0.000 0.000 0.201 67 D C 1.615 177.918 176.300 0.005 0.000 0.980 67 D CA 1.295 55.298 54.000 0.005 0.000 0.842 67 D CB -0.176 40.626 40.800 0.004 0.000 0.948 67 D HN 0.408 nan 8.370 nan 0.000 0.472 68 Q N -0.635 119.169 119.800 0.006 0.000 2.392 68 Q HA 0.314 4.654 4.340 0.000 0.000 0.203 68 Q C 1.362 177.366 176.000 0.007 0.000 0.917 68 Q CA 0.690 56.496 55.803 0.006 0.000 0.939 68 Q CB 0.855 29.596 28.738 0.005 0.000 1.063 68 Q HN 0.351 nan 8.270 nan 0.000 0.516 69 G N 0.667 109.472 108.800 0.008 0.000 2.179 69 G HA2 -0.299 3.662 3.960 0.000 0.000 0.220 69 G HA3 -0.299 3.662 3.960 0.000 0.000 0.220 69 G C -0.129 174.778 174.900 0.012 0.000 0.990 69 G CA -0.069 45.036 45.100 0.010 0.000 0.646 69 G HN 0.309 nan 8.290 nan 0.000 0.517 70 E N 2.310 122.517 120.200 0.011 0.000 2.081 70 E HA 0.446 4.796 4.350 0.000 0.000 0.270 70 E C 0.939 177.549 176.600 0.017 0.000 1.180 70 E CA 0.427 56.835 56.400 0.013 0.000 0.926 70 E CB -0.004 29.702 29.700 0.011 0.000 1.035 70 E HN 0.409 nan 8.360 nan 0.000 0.418 71 T N 1.910 116.475 114.554 0.019 0.000 2.882 71 T HA 0.429 4.779 4.350 0.000 0.000 0.287 71 T C 0.129 174.847 174.700 0.029 0.000 0.992 71 T CA -0.491 61.625 62.100 0.025 0.000 1.076 71 T CB 1.543 70.427 68.868 0.027 0.000 0.961 71 T HN 0.381 nan 8.240 nan 0.000 0.490 72 T N 1.535 116.112 114.554 0.037 0.000 2.906 72 T HA 0.659 5.009 4.350 0.000 0.000 0.295 72 T C -0.808 173.928 174.700 0.061 0.000 1.075 72 T CA -1.085 61.041 62.100 0.043 0.000 1.005 72 T CB 1.583 70.473 68.868 0.036 0.000 1.136 72 T HN 0.762 nan 8.240 nan 0.000 0.498 73 L N 1.403 122.667 121.223 0.067 0.000 2.362 73 L HA 0.815 5.155 4.340 0.000 0.000 0.275 73 L C -0.649 176.285 176.870 0.106 0.000 0.998 73 L CA -0.810 54.083 54.840 0.089 0.000 0.820 73 L CB 1.472 43.578 42.059 0.078 0.000 1.270 73 L HN 1.169 nan 8.230 nan 0.000 0.415 74 A N 2.680 125.594 122.820 0.156 0.000 2.566 74 A HA 0.917 5.237 4.320 0.000 0.000 0.292 74 A C -1.119 176.582 177.584 0.195 0.000 1.112 74 A CA -0.297 51.856 52.037 0.193 0.000 0.707 74 A CB 2.184 21.351 19.000 0.279 0.000 1.302 74 A HN 0.696 nan 8.150 nan 0.000 0.409 75 S N -1.054 114.688 115.700 0.071 0.000 2.596 75 S HA 0.968 5.438 4.470 0.000 0.000 0.270 75 S C -0.107 174.110 174.600 -0.637 0.000 1.155 75 S CA -0.054 57.942 58.200 -0.341 0.000 0.827 75 S CB 1.248 64.365 63.200 -0.138 0.000 1.130 75 S HN 2.608 nan 8.310 nan 0.000 0.467 76 G N -0.660 107.352 108.800 -1.314 0.000 2.441 76 G HA2 0.436 4.396 3.960 0.000 0.000 0.225 76 G HA3 0.436 4.396 3.960 0.000 0.000 0.225 76 G C -1.593 172.934 174.900 -0.622 0.000 1.200 76 G CA -0.043 44.609 45.100 -0.748 0.000 0.947 76 G HN 1.101 nan 8.290 nan 0.000 0.484 77 c N 0.619 119.142 118.600 -0.128 0.000 2.376 77 c HA 0.866 5.436 4.570 0.000 0.000 0.335 77 c C 0.281 174.539 174.090 0.280 0.000 1.229 77 c CA -0.270 56.098 56.329 0.066 0.000 1.867 77 c CB 0.541 43.055 42.510 0.007 0.000 2.319 77 c HN 0.764 nan 8.230 nan 0.000 0.515 78 M N 3.125 122.884 119.600 0.265 0.000 2.259 78 M HA 0.389 4.870 4.480 0.000 0.000 0.304 78 M C -0.489 175.894 176.300 0.139 0.000 1.019 78 M CA -0.334 55.080 55.300 0.191 0.000 0.922 78 M CB 1.025 33.729 32.600 0.174 0.000 1.600 78 M HN 0.705 nan 8.290 nan 0.000 0.433 79 K N 2.150 122.605 120.400 0.091 0.000 2.414 79 K HA -0.053 4.268 4.320 0.000 0.000 0.272 79 K C 0.301 176.985 176.600 0.142 0.000 0.993 79 K CA 0.237 56.580 56.287 0.092 0.000 0.964 79 K CB 0.638 33.179 32.500 0.068 0.000 0.925 79 K HN 0.676 nan 8.250 nan 0.000 0.487 80 Y N 2.267 122.598 120.300 0.051 0.000 2.128 80 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 80 Y C 0.539 176.481 175.900 0.070 0.000 1.154 80 Y CA 1.489 59.640 58.100 0.085 0.000 1.149 80 Y CB 0.233 38.722 38.460 0.049 0.000 0.976 80 Y HN 0.542 nan 8.280 nan 0.000 0.505 81 E N 0.750 120.992 120.200 0.070 0.000 2.498 81 E HA 0.099 4.449 4.350 0.000 0.000 0.252 81 E C 1.012 177.580 176.600 -0.052 0.000 1.025 81 E CA 1.063 57.460 56.400 -0.005 0.000 0.938 81 E CB -0.119 29.623 29.700 0.071 0.000 0.947 81 E HN 0.659 nan 8.360 nan 0.000 0.478 82 G N 3.106 111.831 108.800 -0.125 0.000 2.176 82 G HA2 -0.370 3.590 3.960 0.000 0.000 0.253 82 G HA3 -0.370 3.590 3.960 0.000 0.000 0.253 82 G C 1.092 175.904 174.900 -0.147 0.000 0.979 82 G CA 0.812 45.890 45.100 -0.035 0.000 0.641 82 G HN 0.584 nan 8.290 nan 0.000 0.530 83 S N 0.191 115.726 115.700 -0.275 0.000 2.402 83 S HA -0.050 4.420 4.470 0.000 0.000 0.229 83 S C 1.683 176.065 174.600 -0.365 0.000 1.021 83 S CA 1.593 59.622 58.200 -0.286 0.000 0.974 83 S CB -0.122 62.942 63.200 -0.228 0.000 0.800 83 S HN 0.298 nan 8.310 nan 0.000 0.484 84 D N 1.752 121.870 120.400 -0.470 0.000 2.133 84 D HA -0.121 4.519 4.640 0.000 0.000 0.192 84 D C 1.560 177.645 176.300 -0.358 0.000 1.001 84 D CA 1.492 55.210 54.000 -0.471 0.000 0.844 84 D CB -0.617 39.785 40.800 -0.664 0.000 0.944 84 D HN 0.573 nan 8.370 nan 0.000 0.447 85 F N 0.985 120.854 119.950 -0.134 0.000 2.113 85 F HA -0.107 4.420 4.527 0.000 0.000 0.297 85 F C 2.771 178.493 175.800 -0.130 0.000 1.103 85 F CA 0.706 58.639 58.000 -0.112 0.000 1.248 85 F CB -0.290 38.652 39.000 -0.096 0.000 0.999 85 F HN -0.090 nan 8.300 nan 0.000 0.475 86 Q N -0.426 119.381 119.800 0.012 0.000 2.079 86 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 86 Q C 2.405 178.319 176.000 -0.143 0.000 0.974 86 Q CA 1.657 57.406 55.803 -0.091 0.000 0.840 86 Q CB -0.623 28.020 28.738 -0.159 0.000 0.898 86 Q HN 0.467 nan 8.270 nan 0.000 0.430 87 c N 0.716 119.208 118.600 -0.181 0.000 2.440 87 c HA -0.078 4.492 4.570 0.000 0.000 0.278 87 c C 2.579 176.606 174.090 -0.105 0.000 1.295 87 c CA 0.573 56.797 56.329 -0.174 0.000 1.738 87 c CB -0.574 41.779 42.510 -0.262 0.000 1.987 87 c HN 0.404 nan 8.230 nan 0.000 0.492 88 K N 0.895 121.246 120.400 -0.082 0.000 2.001 88 K HA -0.017 4.303 4.320 0.000 0.000 0.208 88 K C 0.551 177.136 176.600 -0.024 0.000 1.048 88 K CA 1.650 57.914 56.287 -0.038 0.000 0.932 88 K CB -0.255 32.241 32.500 -0.006 0.000 0.715 88 K HN 0.456 nan 8.250 nan 0.000 0.437 89 D N -2.021 118.367 120.400 -0.020 0.000 10.579 89 D HA -0.197 4.443 4.640 0.000 0.000 0.361 89 D C -1.241 175.053 176.300 -0.009 0.000 3.052 89 D CA 1.094 55.080 54.000 -0.023 0.000 2.480 89 D CB -0.798 39.980 40.800 -0.035 0.000 1.162 89 D HN 0.132 nan 8.370 nan 0.000 0.997 90 S N 0.352 116.043 115.700 -0.016 0.000 2.437 90 S HA 0.647 5.117 4.470 0.000 0.000 0.305 90 S C -1.600 172.993 174.600 -0.012 0.000 1.109 90 S CA -0.693 57.499 58.200 -0.013 0.000 1.099 90 S CB 1.644 64.830 63.200 -0.022 0.000 1.004 90 S HN 0.350 nan 8.310 nan 0.000 0.475 91 P HA 0.057 nan 4.420 nan 0.000 0.237 91 P C 0.200 177.496 177.300 -0.006 0.000 1.178 91 P CA 0.601 63.698 63.100 -0.006 0.000 0.766 91 P CB 0.082 31.780 31.700 -0.003 0.000 0.876 92 K N -0.382 120.013 120.400 -0.009 0.000 2.372 92 K HA 0.309 4.629 4.320 0.000 0.000 0.200 92 K C 0.866 177.458 176.600 -0.012 0.000 1.022 92 K CA -0.306 55.975 56.287 -0.010 0.000 1.125 92 K CB 0.394 32.887 32.500 -0.012 0.000 0.855 92 K HN 0.033 nan 8.250 nan 0.000 0.524 93 A N 1.538 124.350 122.820 -0.013 0.000 2.561 93 A HA -0.088 4.232 4.320 0.000 0.000 0.234 93 A C 1.198 178.777 177.584 -0.009 0.000 1.055 93 A CA 0.175 52.204 52.037 -0.013 0.000 0.756 93 A CB 0.376 19.369 19.000 -0.013 0.000 0.986 93 A HN 0.168 nan 8.150 nan 0.000 0.505 94 Q N 0.590 120.385 119.800 -0.008 0.000 2.137 94 Q HA 0.061 4.401 4.340 0.000 0.000 0.198 94 Q C 0.308 176.307 176.000 -0.002 0.000 0.960 94 Q CA 1.008 56.808 55.803 -0.005 0.000 0.847 94 Q CB -0.175 28.559 28.738 -0.006 0.000 0.915 94 Q HN 0.738 nan 8.270 nan 0.000 0.448 95 L N 2.645 123.867 121.223 -0.001 0.000 2.334 95 L HA 0.271 4.611 4.340 0.000 0.000 0.277 95 L C 0.413 177.286 176.870 0.004 0.000 1.075 95 L CA -0.534 54.307 54.840 0.003 0.000 0.804 95 L CB 0.964 43.027 42.059 0.006 0.000 1.174 95 L HN 0.101 nan 8.230 nan 0.000 0.438 96 R N 3.665 124.170 120.500 0.007 0.000 2.390 96 R HA 0.694 5.034 4.340 0.000 0.000 0.291 96 R C -0.663 175.645 176.300 0.014 0.000 1.070 96 R CA -0.725 55.380 56.100 0.008 0.000 1.014 96 R CB 0.891 31.197 30.300 0.009 0.000 1.007 96 R HN 0.766 nan 8.270 nan 0.000 0.466 97 R N 0.327 120.835 120.500 0.013 0.000 2.690 97 R HA 0.389 4.729 4.340 0.000 0.000 0.269 97 R C -1.739 174.571 176.300 0.017 0.000 1.037 97 R CA -1.014 55.097 56.100 0.019 0.000 0.877 97 R CB 1.750 32.061 30.300 0.018 0.000 1.255 97 R HN 0.608 nan 8.270 nan 0.000 0.467 98 T N 2.281 116.851 114.554 0.026 0.000 2.928 98 T HA 0.447 4.797 4.350 0.000 0.000 0.296 98 T C -0.845 173.876 174.700 0.035 0.000 1.000 98 T CA -0.648 61.467 62.100 0.024 0.000 0.989 98 T CB 1.241 70.125 68.868 0.028 0.000 1.005 98 T HN 0.549 nan 8.240 nan 0.000 0.442 99 I N 2.490 123.071 120.570 0.018 0.000 2.441 99 I HA 0.553 4.723 4.170 0.000 0.000 0.295 99 I C -0.756 175.381 176.117 0.034 0.000 0.994 99 I CA -0.553 60.763 61.300 0.027 0.000 1.144 99 I CB 1.184 39.153 38.000 -0.052 0.000 1.314 99 I HN 0.593 nan 8.210 nan 0.000 0.445 100 E N 6.297 126.545 120.200 0.080 0.000 2.272 100 E HA 0.437 4.787 4.350 0.000 0.000 0.269 100 E C -1.567 175.101 176.600 0.113 0.000 0.877 100 E CA -0.752 55.690 56.400 0.071 0.000 0.755 100 E CB 2.246 31.987 29.700 0.068 0.000 1.192 100 E HN 0.535 nan 8.360 nan 0.000 0.422 101 c N 1.753 120.399 118.600 0.077 0.000 2.529 101 c HA 0.780 5.350 4.570 0.000 0.000 0.329 101 c C 0.009 174.179 174.090 0.132 0.000 1.194 101 c CA -0.635 55.761 56.329 0.111 0.000 1.779 101 c CB -0.025 42.472 42.510 -0.021 0.000 2.322 101 c HN 0.951 nan 8.230 nan 0.000 0.500 102 c N 0.755 119.466 118.600 0.186 0.000 3.288 102 c HA 0.731 5.301 4.570 0.000 0.000 0.318 102 c C -0.358 173.846 174.090 0.189 0.000 1.356 102 c CA -0.895 55.537 56.329 0.172 0.000 1.359 102 c CB 1.432 44.008 42.510 0.109 0.000 1.688 102 c HN 0.971 nan 8.230 nan 0.000 0.467 103 R N 0.696 121.284 120.500 0.146 0.000 2.727 103 R HA 0.365 4.705 4.340 0.000 0.000 0.410 103 R C -0.147 176.212 176.300 0.098 0.000 1.101 103 R CA 0.139 56.300 56.100 0.101 0.000 1.045 103 R CB 0.822 31.175 30.300 0.089 0.000 1.380 103 R HN 0.970 nan 8.270 nan 0.000 0.587 104 T N -2.510 112.092 114.554 0.081 0.000 2.907 104 T HA 0.334 4.684 4.350 0.000 0.000 0.292 104 T C -0.016 174.717 174.700 0.056 0.000 1.043 104 T CA -1.009 61.136 62.100 0.074 0.000 1.003 104 T CB 1.700 70.606 68.868 0.064 0.000 1.084 104 T HN -0.103 nan 8.240 nan 0.000 0.483 105 N N 2.133 120.866 118.700 0.054 0.000 2.301 105 N HA 0.066 4.806 4.740 0.000 0.000 0.267 105 N C 0.530 176.057 175.510 0.029 0.000 1.304 105 N CA -0.038 53.033 53.050 0.037 0.000 0.851 105 N CB -0.251 38.260 38.487 0.040 0.000 1.070 105 N HN 0.703 nan 8.380 nan 0.000 0.483 106 L N 1.000 122.234 121.223 0.018 0.000 4.625 106 L HA -0.302 4.038 4.340 0.000 0.000 0.428 106 L C 1.919 178.790 176.870 0.002 0.000 1.129 106 L CA 0.836 55.682 54.840 0.009 0.000 0.978 106 L CB -2.728 39.336 42.059 0.008 0.000 2.043 106 L HN 0.862 nan 8.230 nan 0.000 0.847 107 c N -2.609 116.005 118.600 0.023 0.000 2.399 107 c HA -0.093 4.477 4.570 0.000 0.000 0.296 107 c C 2.392 176.493 174.090 0.019 0.000 1.415 107 c CA 0.811 57.161 56.329 0.035 0.000 1.798 107 c CB -1.014 41.527 42.510 0.052 0.000 1.802 107 c HN 0.696 nan 8.230 nan 0.000 0.549 108 N N 0.963 119.659 118.700 -0.008 0.000 2.300 108 N HA -0.054 4.686 4.740 0.000 0.000 0.179 108 N C 1.967 177.410 175.510 -0.111 0.000 1.016 108 N CA 1.101 54.136 53.050 -0.024 0.000 0.876 108 N CB -0.418 38.067 38.487 -0.003 0.000 0.979 108 N HN 0.716 nan 8.380 nan 0.000 0.432 109 Q N -1.261 118.373 119.800 -0.278 0.000 2.124 109 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 109 Q C 0.420 175.880 176.000 -0.899 0.000 0.977 109 Q CA 1.332 56.655 55.803 -0.800 0.000 0.850 109 Q CB -0.024 28.076 28.738 -1.063 0.000 0.901 109 Q HN 0.564 nan 8.270 nan 0.000 0.429 110 Y N -0.634 119.581 120.300 -0.142 0.000 2.706 110 Y HA 0.300 4.850 4.550 0.000 0.000 0.255 110 Y C -0.072 175.800 175.900 -0.046 0.000 1.163 110 Y CA -0.555 57.485 58.100 -0.100 0.000 1.174 110 Y CB 0.675 39.084 38.460 -0.084 0.000 1.200 110 Y HN -0.016 nan 8.280 nan 0.000 0.544 111 L N 2.447 123.694 121.223 0.040 0.000 2.433 111 L HA 0.159 4.499 4.340 0.000 0.000 0.275 111 L C -0.348 176.555 176.870 0.055 0.000 1.128 111 L CA 0.606 55.478 54.840 0.053 0.000 0.875 111 L CB 0.620 42.706 42.059 0.045 0.000 1.171 111 L HN 0.327 nan 8.230 nan 0.000 0.463 112 Q N 5.512 125.349 119.800 0.061 0.000 2.771 112 Q HA 0.337 4.677 4.340 0.000 0.000 0.247 112 Q C -2.271 173.761 176.000 0.053 0.000 0.986 112 Q CA -1.724 54.114 55.803 0.058 0.000 0.713 112 Q CB 1.637 30.409 28.738 0.056 0.000 1.241 112 Q HN 0.432 nan 8.270 nan 0.000 0.488 113 P HA 0.056 nan 4.420 nan 0.000 0.272 113 P C -0.487 176.838 177.300 0.043 0.000 1.240 113 P CA -0.235 62.895 63.100 0.050 0.000 0.791 113 P CB 0.635 32.370 31.700 0.058 0.000 0.978 114 T N -0.687 113.888 114.554 0.035 0.000 2.794 114 T HA 0.384 4.734 4.350 0.000 0.000 0.280 114 T C 0.218 174.934 174.700 0.026 0.000 0.987 114 T CA -1.000 61.118 62.100 0.029 0.000 0.993 114 T CB 0.321 69.203 68.868 0.024 0.000 0.939 114 T HN 0.027 nan 8.240 nan 0.000 0.449 115 L N 3.569 124.807 121.223 0.026 0.000 2.581 115 L HA 0.195 4.535 4.340 0.000 0.000 0.299 115 L C -1.838 175.042 176.870 0.017 0.000 1.261 115 L CA -1.141 53.712 54.840 0.022 0.000 0.866 115 L CB -0.892 41.179 42.059 0.020 0.000 1.113 115 L HN 0.597 nan 8.230 nan 0.000 0.514 116 P HA 0.120 nan 4.420 nan 0.000 0.269 116 P C -2.418 174.888 177.300 0.010 0.000 1.209 116 P CA -1.015 62.092 63.100 0.011 0.000 0.776 116 P CB -0.257 31.448 31.700 0.008 0.000 0.876 117 P HA -0.100 nan 4.420 nan 0.000 0.256 117 P C -1.208 176.096 177.300 0.007 0.000 1.173 117 P CA 0.259 63.363 63.100 0.008 0.000 0.768 117 P CB 0.120 31.824 31.700 0.007 0.000 0.758 118 V N 0.000 119.918 119.914 0.007 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.304 62.300 0.007 0.000 1.235 118 V CB 0.000 31.827 31.823 0.007 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556