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 3cbb_1_A DATA FIRST_RESID 49 DATA SEQUENCE ALCAICGDRA TGKHYGASSC DGCKGFFRRS VRKNHMYSCR FSRQCVVDKD DATA SEQUENCE KRNQCRYCRL KKCFRAGMKK EAVQNE 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 49 A HA 0.000 nan 4.320 nan 0.000 0.000 49 A C 0.000 177.579 177.584 -0.009 0.000 0.000 49 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 49 A CB 0.000 18.989 19.000 -0.019 0.000 0.000 50 L N 1.029 122.247 121.223 -0.009 0.000 2.352 50 L HA 0.666 5.006 4.340 0.000 0.000 0.269 50 L C 0.798 177.665 176.870 -0.005 0.000 1.034 50 L CA -0.377 54.460 54.840 -0.006 0.000 0.806 50 L CB 1.486 43.541 42.059 -0.008 0.000 1.244 50 L HN 0.854 nan 8.230 nan 0.000 0.447 51 C N 1.483 120.783 119.300 -0.000 0.000 2.651 51 C HA 0.394 4.855 4.460 0.000 0.000 0.410 51 C C 1.778 176.765 174.990 -0.006 0.000 1.372 51 C CA -0.273 58.747 59.018 0.003 0.000 1.707 51 C CB -0.611 27.134 27.740 0.008 0.000 2.501 51 C HN 0.940 nan 8.230 nan 0.000 0.598 52 A N 4.868 127.683 122.820 -0.009 0.000 2.178 52 A HA -0.000 4.320 4.320 0.000 0.000 0.218 52 A C 1.520 179.096 177.584 -0.014 0.000 1.157 52 A CA 1.428 53.457 52.037 -0.013 0.000 0.689 52 A CB -0.281 18.708 19.000 -0.019 0.000 0.787 52 A HN 0.874 nan 8.150 nan 0.000 0.465 53 I N -1.317 119.244 120.570 -0.015 0.000 2.681 53 I HA -0.073 4.097 4.170 0.000 0.000 0.247 53 I C 2.276 178.377 176.117 -0.025 0.000 1.091 53 I CA 1.325 62.613 61.300 -0.019 0.000 1.442 53 I CB -0.207 37.782 38.000 -0.018 0.000 1.219 53 I HN 0.538 nan 8.210 nan 0.000 0.451 54 C N -0.800 118.484 119.300 -0.028 0.000 3.228 54 C HA 0.726 5.186 4.460 0.000 0.000 0.290 54 C C 1.837 176.811 174.990 -0.027 0.000 1.301 54 C CA -0.133 58.864 59.018 -0.036 0.000 1.703 54 C CB -0.084 27.626 27.740 -0.050 0.000 2.141 54 C HN 0.736 nan 8.230 nan 0.000 0.656 55 G N 1.181 109.970 108.800 -0.018 0.000 2.199 55 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 55 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 55 G C -0.176 174.717 174.900 -0.012 0.000 0.982 55 G CA 0.585 45.676 45.100 -0.015 0.000 0.632 55 G HN 0.679 nan 8.290 nan 0.000 0.529 56 D N 0.819 121.212 120.400 -0.012 0.000 2.372 56 D HA 0.384 5.025 4.640 0.000 0.000 0.243 56 D C 1.390 177.690 176.300 -0.001 0.000 1.297 56 D CA -0.224 53.771 54.000 -0.008 0.000 0.958 56 D CB 0.248 41.043 40.800 -0.008 0.000 1.114 56 D HN 0.669 nan 8.370 nan 0.000 0.496 57 R N 0.295 120.796 120.500 0.002 0.000 2.449 57 R HA 0.456 4.796 4.340 0.000 0.000 0.296 57 R C -0.474 175.836 176.300 0.017 0.000 1.047 57 R CA -0.603 55.500 56.100 0.006 0.000 1.018 57 R CB 0.164 30.468 30.300 0.006 0.000 0.962 57 R HN 0.236 nan 8.270 nan 0.000 0.428 58 A N 2.670 125.500 122.820 0.016 0.000 2.354 58 A HA 0.269 4.589 4.320 0.000 0.000 0.269 58 A C 0.846 178.451 177.584 0.036 0.000 1.109 58 A CA -0.389 51.666 52.037 0.029 0.000 0.800 58 A CB 0.806 19.811 19.000 0.008 0.000 1.045 58 A HN 0.895 nan 8.150 nan 0.000 0.489 59 T N -1.021 113.583 114.554 0.083 0.000 3.174 59 T HA 0.544 4.894 4.350 0.000 0.000 0.269 59 T C 0.728 175.445 174.700 0.028 0.000 1.017 59 T CA 0.542 62.699 62.100 0.096 0.000 0.899 59 T CB -0.553 68.419 68.868 0.174 0.000 1.077 59 T HN 2.432 nan 8.240 nan 0.000 0.552 60 G N 1.179 109.925 108.800 -0.090 0.000 2.343 60 G HA2 0.059 4.019 3.960 0.000 0.000 0.562 60 G HA3 0.059 4.019 3.960 0.000 0.000 0.562 60 G C -1.574 173.043 174.900 -0.471 0.000 1.269 60 G CA -1.273 43.673 45.100 -0.257 0.000 1.011 60 G HN 0.363 nan 8.290 nan 0.000 0.498 61 K N 0.902 121.023 120.400 -0.465 0.000 2.276 61 K HA 0.475 4.796 4.320 0.000 0.000 0.283 61 K C -0.824 175.385 176.600 -0.652 0.000 1.044 61 K CA -0.341 55.699 56.287 -0.412 0.000 0.944 61 K CB 0.528 32.892 32.500 -0.227 0.000 1.012 61 K HN 0.523 nan 8.250 nan 0.000 0.472 62 H N 2.697 121.661 119.070 -0.178 0.000 2.823 62 H HA 0.088 4.644 4.556 -0.000 0.000 0.332 62 H C -0.558 174.591 175.328 -0.297 0.000 0.980 62 H CA -0.695 55.137 56.048 -0.360 0.000 1.286 62 H CB 0.810 30.392 29.762 -0.300 0.000 1.541 62 H HN 0.621 nan 8.280 nan 0.000 0.521 63 Y N 1.315 121.661 120.300 0.076 0.000 4.324 63 Y HA -0.271 4.279 4.550 -0.001 0.000 0.224 63 Y C 1.599 177.469 175.900 -0.050 0.000 1.113 63 Y CA 1.536 59.655 58.100 0.032 0.000 1.887 63 Y CB -1.827 36.658 38.460 0.042 0.000 1.602 63 Y HN 1.062 nan 8.280 nan 0.000 0.654 64 G N -2.335 106.472 108.800 0.011 0.000 2.192 64 G HA2 0.294 4.254 3.960 0.000 0.000 0.193 64 G HA3 0.294 4.254 3.960 0.000 0.000 0.193 64 G C 0.054 174.926 174.900 -0.047 0.000 0.999 64 G CA -0.098 44.995 45.100 -0.011 0.000 0.659 64 G HN 1.508 nan 8.290 nan 0.000 0.503 65 A N -0.173 122.606 122.820 -0.070 0.000 2.539 65 A HA 0.889 5.209 4.320 0.000 0.000 0.296 65 A C 0.168 177.710 177.584 -0.071 0.000 1.073 65 A CA 0.506 52.502 52.037 -0.070 0.000 0.700 65 A CB 1.110 20.061 19.000 -0.082 0.000 1.296 65 A HN 1.810 nan 8.150 nan 0.000 0.405 66 S N 1.127 116.790 115.700 -0.062 0.000 2.505 66 S HA 0.621 5.091 4.470 0.000 0.000 0.276 66 S C 0.193 174.790 174.600 -0.005 0.000 1.274 66 S CA 0.342 58.506 58.200 -0.061 0.000 1.053 66 S CB 0.120 63.288 63.200 -0.053 0.000 0.919 66 S HN 2.009 nan 8.310 nan 0.000 0.490 67 S N 1.309 117.047 115.700 0.063 0.000 2.625 67 S HA 0.674 5.144 4.470 0.000 0.000 0.271 67 S C 0.152 174.848 174.600 0.160 0.000 1.161 67 S CA -0.756 57.508 58.200 0.107 0.000 0.820 67 S CB 0.165 63.435 63.200 0.117 0.000 1.137 67 S HN 1.382 nan 8.310 nan 0.000 0.470 68 C N 0.230 119.582 119.300 0.087 0.000 2.480 68 C HA 0.592 5.052 4.460 0.000 0.000 0.344 68 C C 1.444 176.452 174.990 0.029 0.000 1.380 68 C CA -0.250 58.805 59.018 0.061 0.000 2.386 68 C CB -0.618 27.139 27.740 0.028 0.000 2.210 68 C HN 0.879 nan 8.230 nan 0.000 0.640 69 D N 0.514 120.914 120.400 0.001 0.000 2.219 69 D HA 0.033 4.673 4.640 0.000 0.000 0.205 69 D C 2.191 178.484 176.300 -0.011 0.000 0.970 69 D CA 1.872 55.843 54.000 -0.049 0.000 0.851 69 D CB -0.604 40.182 40.800 -0.023 0.000 0.943 69 D HN 0.911 nan 8.370 nan 0.000 0.488 70 G N 0.285 109.096 108.800 0.018 0.000 2.414 70 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 70 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 70 G C 1.882 176.845 174.900 0.104 0.000 1.188 70 G CA 0.739 45.867 45.100 0.046 0.000 0.783 70 G HN 0.317 nan 8.290 nan 0.000 0.537 71 C N 0.329 119.682 119.300 0.089 0.000 2.432 71 C HA 0.092 4.552 4.460 0.000 0.000 0.280 71 C C 2.681 177.816 174.990 0.241 0.000 1.353 71 C CA 0.918 60.035 59.018 0.165 0.000 1.766 71 C CB -0.587 27.206 27.740 0.089 0.000 1.924 71 C HN 0.575 nan 8.230 nan 0.000 0.509 72 K N 1.215 121.698 120.400 0.139 0.000 1.985 72 K HA -0.119 4.201 4.320 0.000 0.000 0.210 72 K C 2.185 178.949 176.600 0.273 0.000 1.047 72 K CA 2.007 58.388 56.287 0.156 0.000 0.932 72 K CB -0.650 31.683 32.500 -0.278 0.000 0.716 72 K HN 0.456 nan 8.250 nan 0.000 0.439 73 G N 0.587 109.481 108.800 0.156 0.000 2.418 73 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 73 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 73 G C 1.365 176.354 174.900 0.149 0.000 1.158 73 G CA 0.668 45.851 45.100 0.139 0.000 0.771 73 G HN 0.430 nan 8.290 nan 0.000 0.545 74 F N 0.799 120.795 119.950 0.077 0.000 2.095 74 F HA -0.041 4.486 4.527 0.000 0.000 0.298 74 F C 2.140 177.992 175.800 0.086 0.000 1.104 74 F CA 1.541 59.587 58.000 0.076 0.000 1.232 74 F CB -0.410 38.628 39.000 0.065 0.000 0.987 74 F HN 0.132 nan 8.300 nan 0.000 0.475 75 F N 1.365 121.239 119.950 -0.127 0.000 2.102 75 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 75 F C 2.817 178.354 175.800 -0.438 0.000 1.105 75 F CA 2.194 59.997 58.000 -0.329 0.000 1.239 75 F CB -0.767 38.112 39.000 -0.201 0.000 0.991 75 F HN -0.060 nan 8.300 nan 0.000 0.474 76 R N 0.459 120.752 120.500 -0.344 0.000 2.094 76 R HA -0.200 4.140 4.340 0.000 0.000 0.239 76 R C 2.421 178.505 176.300 -0.359 0.000 1.137 76 R CA 2.020 57.853 56.100 -0.445 0.000 0.943 76 R CB -0.362 29.849 30.300 -0.149 0.000 0.850 76 R HN 0.267 nan 8.270 nan 0.000 0.433 77 R N -0.126 120.225 120.500 -0.249 0.000 2.096 77 R HA -0.055 4.285 4.340 0.000 0.000 0.235 77 R C 2.513 178.646 176.300 -0.279 0.000 1.127 77 R CA 1.752 57.731 56.100 -0.201 0.000 0.968 77 R CB -0.199 30.046 30.300 -0.092 0.000 0.861 77 R HN 0.238 nan 8.270 nan 0.000 0.440 78 S N 0.429 115.882 115.700 -0.412 0.000 2.356 78 S HA -0.100 4.371 4.470 0.000 0.000 0.223 78 S C 2.150 176.480 174.600 -0.450 0.000 1.032 78 S CA 1.287 59.251 58.200 -0.395 0.000 1.005 78 S CB -0.164 62.726 63.200 -0.517 0.000 0.867 78 S HN 0.072 nan 8.310 nan 0.000 0.449 79 V N 1.975 121.535 119.914 -0.591 0.000 2.358 79 V HA -0.141 3.980 4.120 0.000 0.000 0.246 79 V C 2.429 178.308 176.094 -0.358 0.000 1.047 79 V CA 1.588 63.586 62.300 -0.503 0.000 1.035 79 V CB -0.615 30.807 31.823 -0.669 0.000 0.658 79 V HN 0.362 nan 8.190 nan 0.000 0.452 80 R N 0.036 120.335 120.500 -0.336 0.000 2.120 80 R HA -0.098 4.242 4.340 0.000 0.000 0.234 80 R C 1.924 178.060 176.300 -0.273 0.000 1.123 80 R CA 0.874 56.825 56.100 -0.249 0.000 0.975 80 R CB -0.143 30.040 30.300 -0.196 0.000 0.866 80 R HN 0.339 nan 8.270 nan 0.000 0.446 81 K N 0.125 120.292 120.400 -0.388 0.000 2.404 81 K HA 0.034 4.355 4.320 0.000 0.000 0.194 81 K C 0.288 176.514 176.600 -0.623 0.000 1.023 81 K CA -0.074 55.875 56.287 -0.563 0.000 1.094 81 K CB 0.048 32.019 32.500 -0.882 0.000 0.841 81 K HN 0.099 nan 8.250 nan 0.000 0.523 82 N N 2.118 120.565 118.700 -0.421 0.000 2.721 82 N HA -0.184 4.556 4.740 0.000 0.000 0.249 82 N C -0.989 174.363 175.510 -0.265 0.000 1.072 82 N CA 0.560 53.439 53.050 -0.286 0.000 0.710 82 N CB -1.035 37.334 38.487 -0.197 0.000 0.993 82 N HN 0.299 nan 8.380 nan 0.000 0.547 83 H N 0.320 119.189 119.070 -0.335 0.000 2.582 83 H HA 0.176 4.732 4.556 -0.000 0.000 0.345 83 H C 1.390 176.403 175.328 -0.525 0.000 1.104 83 H CA 0.170 55.890 56.048 -0.547 0.000 1.390 83 H CB 1.355 30.528 29.762 -0.981 0.000 1.461 83 H HN 0.349 nan 8.280 nan 0.000 0.551 84 M N 2.253 121.686 119.600 -0.278 0.000 2.379 84 M HA 0.041 4.522 4.480 0.000 0.000 0.268 84 M C -0.712 175.694 176.300 0.176 0.000 1.185 84 M CA 0.136 55.417 55.300 -0.032 0.000 1.121 84 M CB 0.642 33.282 32.600 0.067 0.000 1.608 84 M HN 0.571 nan 8.290 nan 0.000 0.569 85 Y N -0.217 120.207 120.300 0.207 0.000 2.513 85 Y HA -0.262 4.289 4.550 0.002 0.000 0.386 85 Y C -0.057 176.044 175.900 0.335 0.000 1.687 85 Y CA 0.382 58.614 58.100 0.220 0.000 1.426 85 Y CB -1.679 36.941 38.460 0.267 0.000 2.055 85 Y HN 0.492 nan 8.280 nan 0.000 0.260 86 S N -1.527 114.424 115.700 0.419 0.000 2.535 86 S HA 0.558 5.028 4.470 0.000 0.000 0.272 86 S C -1.224 173.327 174.600 -0.082 0.000 1.149 86 S CA -0.522 57.688 58.200 0.017 0.000 0.888 86 S CB 1.612 64.797 63.200 -0.026 0.000 1.110 86 S HN 1.363 nan 8.310 nan 0.000 0.463 87 C N 3.967 123.005 119.300 -0.437 0.000 2.388 87 C HA 0.645 5.105 4.460 0.000 0.000 0.362 87 C C 1.725 176.633 174.990 -0.137 0.000 1.266 87 C CA -0.601 58.327 59.018 -0.150 0.000 2.028 87 C CB 0.116 27.771 27.740 -0.141 0.000 2.440 87 C HN 1.117 nan 8.230 nan 0.000 0.547 88 R N 2.961 123.390 120.500 -0.118 0.000 2.317 88 R HA 0.241 4.581 4.340 0.000 0.000 0.208 88 R C -0.216 175.755 176.300 -0.549 0.000 0.914 88 R CA 0.397 56.283 56.100 -0.356 0.000 1.060 88 R CB -0.051 29.960 30.300 -0.482 0.000 1.015 88 R HN 0.626 nan 8.270 nan 0.000 0.498 89 F N 0.158 120.083 119.950 -0.040 0.000 3.103 89 F HA 0.347 4.875 4.527 0.001 0.000 0.165 89 F C 1.282 177.066 175.800 -0.026 0.000 1.556 89 F CA -0.950 57.036 58.000 -0.024 0.000 0.907 89 F CB 0.115 39.111 39.000 -0.007 0.000 1.988 89 F HN -0.292 nan 8.300 nan 0.000 0.364 90 S N -0.311 115.539 115.700 0.250 0.000 2.583 90 S HA 0.219 4.690 4.470 0.000 0.000 0.239 90 S C 0.065 174.734 174.600 0.116 0.000 0.966 90 S CA -0.291 57.985 58.200 0.126 0.000 0.973 90 S CB -0.432 62.830 63.200 0.103 0.000 0.794 90 S HN 0.383 nan 8.310 nan 0.000 0.463 91 R N 1.147 121.731 120.500 0.140 0.000 3.516 91 R HA -0.196 4.144 4.340 0.000 0.000 0.271 91 R C -0.539 175.875 176.300 0.191 0.000 1.098 91 R CA 0.701 56.920 56.100 0.197 0.000 0.732 91 R CB -1.950 28.466 30.300 0.194 0.000 1.152 91 R HN 0.523 nan 8.270 nan 0.000 0.455 92 Q N -0.840 119.039 119.800 0.131 0.000 2.248 92 Q HA 0.187 4.527 4.340 0.000 0.000 0.324 92 Q C -0.672 175.345 176.000 0.029 0.000 0.867 92 Q CA -0.454 55.398 55.803 0.080 0.000 1.101 92 Q CB 1.086 29.859 28.738 0.058 0.000 1.328 92 Q HN 0.263 nan 8.270 nan 0.000 0.408 93 C N 0.721 120.039 119.300 0.031 0.000 2.604 93 C HA 0.287 4.747 4.460 0.000 0.000 0.396 93 C C 1.119 176.084 174.990 -0.041 0.000 1.282 93 C CA -0.645 58.344 59.018 -0.049 0.000 2.292 93 C CB 0.557 28.267 27.740 -0.050 0.000 2.633 93 C HN 0.288 nan 8.230 nan 0.000 0.620 94 V N 3.851 123.720 119.914 -0.075 0.000 2.421 94 V HA 0.094 4.214 4.120 0.000 0.000 0.271 94 V C 0.264 176.323 176.094 -0.060 0.000 1.031 94 V CA 0.323 62.588 62.300 -0.059 0.000 1.032 94 V CB 0.470 32.253 31.823 -0.067 0.000 1.009 94 V HN 0.692 nan 8.190 nan 0.000 0.477 95 V N 6.156 126.042 119.914 -0.047 0.000 2.218 95 V HA 0.306 4.427 4.120 0.000 0.000 0.261 95 V C -0.023 176.037 176.094 -0.057 0.000 1.142 95 V CA -0.581 61.683 62.300 -0.061 0.000 0.965 95 V CB 0.364 32.153 31.823 -0.057 0.000 1.190 95 V HN 1.068 nan 8.190 nan 0.000 0.478 96 D N 1.630 121.995 120.400 -0.058 0.000 2.654 96 D HA 0.310 4.950 4.640 0.000 0.000 0.255 96 D C 1.110 177.378 176.300 -0.054 0.000 1.101 96 D CA -0.987 52.983 54.000 -0.048 0.000 1.116 96 D CB 1.161 41.938 40.800 -0.040 0.000 1.348 96 D HN -0.007 nan 8.370 nan 0.000 0.609 97 K N -0.702 119.673 120.400 -0.042 0.000 2.059 97 K HA -0.216 4.104 4.320 0.000 0.000 0.212 97 K C 0.835 177.408 176.600 -0.045 0.000 1.050 97 K CA 2.021 58.283 56.287 -0.041 0.000 0.927 97 K CB -0.164 32.319 32.500 -0.029 0.000 0.714 97 K HN 0.396 nan 8.250 nan 0.000 0.447 98 D N -0.116 120.259 120.400 -0.042 0.000 2.234 98 D HA -0.077 4.564 4.640 0.000 0.000 0.205 98 D C 1.181 177.451 176.300 -0.050 0.000 0.962 98 D CA 1.131 55.107 54.000 -0.041 0.000 0.855 98 D CB 0.187 40.966 40.800 -0.034 0.000 0.951 98 D HN 0.323 nan 8.370 nan 0.000 0.500 99 K N 0.544 120.907 120.400 -0.061 0.000 2.358 99 K HA 0.126 4.446 4.320 0.000 0.000 0.200 99 K C 1.900 178.445 176.600 -0.092 0.000 1.030 99 K CA -0.241 56.003 56.287 -0.071 0.000 1.097 99 K CB 0.596 33.052 32.500 -0.074 0.000 0.862 99 K HN 0.047 nan 8.250 nan 0.000 0.534 100 R N 1.065 121.501 120.500 -0.106 0.000 2.154 100 R HA -0.115 4.225 4.340 0.000 0.000 0.248 100 R C 0.916 177.091 176.300 -0.209 0.000 1.155 100 R CA 1.546 57.550 56.100 -0.160 0.000 0.979 100 R CB -0.493 29.707 30.300 -0.166 0.000 0.869 100 R HN 0.089 nan 8.270 nan 0.000 0.452 101 N N 0.313 118.921 118.700 -0.153 0.000 2.398 101 N HA -0.024 4.716 4.740 0.000 0.000 0.188 101 N C 1.000 176.450 175.510 -0.100 0.000 1.122 101 N CA 0.332 53.295 53.050 -0.145 0.000 0.866 101 N CB 0.373 38.806 38.487 -0.090 0.000 0.970 101 N HN 0.351 nan 8.380 nan 0.000 0.462 102 Q N -0.288 119.462 119.800 -0.084 0.000 2.187 102 Q HA 0.038 4.378 4.340 0.000 0.000 0.199 102 Q C 0.506 176.502 176.000 -0.008 0.000 0.957 102 Q CA 0.424 56.204 55.803 -0.037 0.000 0.857 102 Q CB 0.076 28.789 28.738 -0.042 0.000 0.929 102 Q HN 0.217 nan 8.270 nan 0.000 0.453 103 C N 0.963 120.239 119.300 -0.039 0.000 2.571 103 C HA 0.406 4.867 4.460 0.000 0.000 0.343 103 C C 1.363 176.318 174.990 -0.057 0.000 1.082 103 C CA -0.775 58.253 59.018 0.016 0.000 1.339 103 C CB 0.083 27.880 27.740 0.095 0.000 1.893 103 C HN 0.404 nan 8.230 nan 0.000 0.445 104 R N 1.984 122.409 120.500 -0.126 0.000 2.081 104 R HA -0.125 4.215 4.340 0.000 0.000 0.235 104 R C 1.556 177.847 176.300 -0.016 0.000 1.131 104 R CA 1.943 57.868 56.100 -0.292 0.000 0.960 104 R CB -0.326 29.470 30.300 -0.840 0.000 0.856 104 R HN 0.884 nan 8.270 nan 0.000 0.436 105 Y N 0.959 121.288 120.300 0.047 0.000 2.081 105 Y HA -0.370 4.180 4.550 -0.000 0.000 0.280 105 Y C 2.432 178.457 175.900 0.208 0.000 1.163 105 Y CA 1.608 59.855 58.100 0.245 0.000 1.135 105 Y CB -0.486 38.099 38.460 0.209 0.000 0.970 105 Y HN 0.042 nan 8.280 nan 0.000 0.498 106 C N 0.347 119.819 119.300 0.287 0.000 2.440 106 C HA -0.110 4.350 4.460 0.000 0.000 0.278 106 C C 2.826 177.848 174.990 0.053 0.000 1.295 106 C CA 1.283 60.397 59.018 0.160 0.000 1.738 106 C CB -1.275 26.563 27.740 0.163 0.000 1.987 106 C HN 0.577 nan 8.230 nan 0.000 0.492 107 R N 0.453 120.946 120.500 -0.011 0.000 2.073 107 R HA -0.151 4.189 4.340 0.000 0.000 0.234 107 R C 2.136 178.506 176.300 0.117 0.000 1.134 107 R CA 1.573 57.608 56.100 -0.107 0.000 0.952 107 R CB -0.515 29.472 30.300 -0.521 0.000 0.850 107 R HN 0.436 nan 8.270 nan 0.000 0.433 108 L N 1.772 123.211 121.223 0.360 0.000 2.046 108 L HA -0.180 4.161 4.340 0.000 0.000 0.208 108 L C 2.332 179.384 176.870 0.304 0.000 1.077 108 L CA 1.989 57.130 54.840 0.501 0.000 0.747 108 L CB -0.572 41.814 42.059 0.545 0.000 0.896 108 L HN 0.153 nan 8.230 nan 0.000 0.432 109 K N -0.338 120.159 120.400 0.163 0.000 2.063 109 K HA -0.276 4.044 4.320 0.000 0.000 0.208 109 K C 2.313 179.019 176.600 0.176 0.000 1.048 109 K CA 1.901 58.279 56.287 0.150 0.000 0.928 109 K CB -0.186 32.290 32.500 -0.041 0.000 0.713 109 K HN 0.331 nan 8.250 nan 0.000 0.442 110 K N 0.120 120.585 120.400 0.108 0.000 2.217 110 K HA -0.078 4.242 4.320 0.000 0.000 0.202 110 K C 1.966 178.592 176.600 0.044 0.000 1.051 110 K CA 1.167 57.495 56.287 0.069 0.000 0.952 110 K CB -0.039 32.480 32.500 0.032 0.000 0.736 110 K HN 0.250 nan 8.250 nan 0.000 0.453 111 C N 0.237 119.554 119.300 0.029 0.000 2.429 111 C HA -0.077 4.383 4.460 0.000 0.000 0.277 111 C C 2.218 177.076 174.990 -0.220 0.000 1.262 111 C CA 0.480 59.413 59.018 -0.142 0.000 1.733 111 C CB -0.960 26.684 27.740 -0.160 0.000 2.010 111 C HN 0.439 nan 8.230 nan 0.000 0.483 112 F N 0.937 120.913 119.950 0.044 0.000 2.186 112 F HA -0.051 4.478 4.527 0.003 0.000 0.299 112 F C 2.637 178.442 175.800 0.008 0.000 1.090 112 F CA 1.260 59.284 58.000 0.041 0.000 1.307 112 F CB -0.653 38.407 39.000 0.100 0.000 1.019 112 F HN 0.131 nan 8.300 nan 0.000 0.489 113 R N -0.117 120.495 120.500 0.186 0.000 2.096 113 R HA -0.103 4.237 4.340 0.000 0.000 0.235 113 R C 2.280 178.612 176.300 0.054 0.000 1.127 113 R CA 1.175 57.338 56.100 0.105 0.000 0.968 113 R CB -0.741 29.607 30.300 0.080 0.000 0.861 113 R HN 0.266 nan 8.270 nan 0.000 0.440 114 A N -0.415 122.415 122.820 0.018 0.000 2.121 114 A HA 0.048 4.368 4.320 0.000 0.000 0.218 114 A C 1.495 179.064 177.584 -0.025 0.000 1.154 114 A CA 1.499 53.527 52.037 -0.015 0.000 0.679 114 A CB -0.035 18.938 19.000 -0.044 0.000 0.795 114 A HN 0.513 nan 8.150 nan 0.000 0.458 115 G N -2.636 106.155 108.800 -0.015 0.000 2.260 115 G HA2 -0.153 3.807 3.960 0.000 0.000 0.179 115 G HA3 -0.153 3.807 3.960 0.000 0.000 0.179 115 G C 0.213 175.087 174.900 -0.043 0.000 1.002 115 G CA -0.057 45.040 45.100 -0.005 0.000 0.677 115 G HN 0.282 nan 8.290 nan 0.000 0.486 116 M N 0.442 119.916 119.600 -0.209 0.000 2.249 116 M HA 0.445 4.925 4.480 0.000 0.000 0.340 116 M C 0.245 176.493 176.300 -0.087 0.000 1.166 116 M CA 0.587 55.627 55.300 -0.432 0.000 1.115 116 M CB 0.733 32.469 32.600 -1.439 0.000 1.606 116 M HN 0.012 nan 8.290 nan 0.000 0.448 117 K N 1.561 122.053 120.400 0.153 0.000 2.316 117 K HA 0.311 4.631 4.320 0.000 0.000 0.251 117 K C 0.219 177.112 176.600 0.489 0.000 0.934 117 K CA -0.507 56.012 56.287 0.387 0.000 0.802 117 K CB 1.735 34.379 32.500 0.238 0.000 1.171 117 K HN 0.378 nan 8.250 nan 0.000 0.426 118 K N 0.941 121.616 120.400 0.459 0.000 2.097 118 K HA -0.203 4.117 4.320 0.000 0.000 0.206 118 K C 1.286 177.965 176.600 0.132 0.000 1.049 118 K CA 1.400 57.807 56.287 0.201 0.000 0.933 118 K CB 0.196 32.778 32.500 0.135 0.000 0.717 118 K HN 0.641 nan 8.250 nan 0.000 0.442 119 E N 0.720 121.013 120.200 0.154 0.000 2.130 119 E HA -0.230 4.121 4.350 0.000 0.000 0.196 119 E C 1.708 178.387 176.600 0.132 0.000 0.998 119 E CA 1.200 57.668 56.400 0.113 0.000 0.806 119 E CB -0.025 29.739 29.700 0.107 0.000 0.738 119 E HN 0.370 nan 8.360 nan 0.000 0.459 120 A N 0.365 123.306 122.820 0.202 0.000 2.119 120 A HA 0.051 4.371 4.320 0.000 0.000 0.216 120 A C 0.893 178.671 177.584 0.323 0.000 1.152 120 A CA 0.172 52.368 52.037 0.265 0.000 0.708 120 A CB 0.255 19.466 19.000 0.352 0.000 0.805 120 A HN 0.082 nan 8.150 nan 0.000 0.460 121 V N 1.592 121.612 119.914 0.177 0.000 2.461 121 V HA 0.145 4.266 4.120 0.000 0.000 0.275 121 V C 0.139 176.259 176.094 0.044 0.000 1.047 121 V CA -0.300 62.025 62.300 0.041 0.000 0.955 121 V CB 0.976 32.655 31.823 -0.239 0.000 0.988 121 V HN 0.585 nan 8.190 nan 0.000 0.471 122 Q N 3.027 122.870 119.800 0.072 0.000 2.193 122 Q HA 0.395 4.735 4.340 0.000 0.000 0.246 122 Q C -0.231 175.770 176.000 0.002 0.000 0.959 122 Q CA -0.850 54.978 55.803 0.042 0.000 0.904 122 Q CB 1.028 29.805 28.738 0.063 0.000 1.238 122 Q HN 0.676 nan 8.270 nan 0.000 0.469 123 N N 1.223 119.921 118.700 -0.005 0.000 2.328 123 N HA 0.102 4.842 4.740 0.000 0.000 0.277 123 N C -0.076 175.426 175.510 -0.013 0.000 1.286 123 N CA -0.053 52.984 53.050 -0.021 0.000 0.949 123 N CB 0.316 38.791 38.487 -0.020 0.000 1.136 123 N HN 0.748 nan 8.380 nan 0.000 0.550 124 E N 0.000 120.188 120.200 -0.020 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 124 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440