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 1q5y_1_D DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEXXXLAS RIVSTQHHHH DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PKE 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.687 174.700 -0.022 0.000 1.109 50 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 50 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 51 Q N 0.134 119.918 119.800 -0.026 0.000 2.306 51 Q HA 0.882 5.222 4.340 0.000 0.000 0.269 51 Q C 0.123 176.097 176.000 -0.044 0.000 1.053 51 Q CA 0.022 55.794 55.803 -0.052 0.000 0.879 51 Q CB 2.105 30.805 28.738 -0.063 0.000 1.344 51 Q HN 1.456 nan 8.270 nan 0.000 0.464 52 G N -0.107 108.634 108.800 -0.098 0.000 2.336 52 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 52 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 52 G C -1.909 172.871 174.900 -0.201 0.000 1.269 52 G CA -0.727 44.348 45.100 -0.042 0.000 0.873 52 G HN 0.386 nan 8.290 nan 0.000 0.494 53 F N 0.291 120.215 119.950 -0.044 0.000 2.594 53 F HA 0.885 5.413 4.527 0.000 0.000 0.335 53 F C 0.701 176.459 175.800 -0.069 0.000 1.058 53 F CA 0.131 58.097 58.000 -0.058 0.000 0.981 53 F CB 2.512 41.482 39.000 -0.051 0.000 1.289 53 F HN 0.907 nan 8.300 nan 0.000 0.490 54 A N 0.186 123.074 122.820 0.114 0.000 2.612 54 A HA 0.764 5.084 4.320 0.000 0.000 0.293 54 A C -2.156 175.418 177.584 -0.016 0.000 1.075 54 A CA -0.687 51.355 52.037 0.009 0.000 0.680 54 A CB 1.436 20.399 19.000 -0.061 0.000 1.279 54 A HN 0.450 nan 8.150 nan 0.000 0.411 55 V N 1.325 121.212 119.914 -0.045 0.000 2.407 55 V HA 0.576 4.696 4.120 0.000 0.000 0.291 55 V C -1.003 175.053 176.094 -0.064 0.000 1.018 55 V CA -0.349 61.923 62.300 -0.047 0.000 0.842 55 V CB 1.170 32.974 31.823 -0.032 0.000 0.996 55 V HN 0.840 nan 8.190 nan 0.000 0.426 56 L N 5.935 127.137 121.223 -0.036 0.000 2.319 56 L HA 0.814 5.154 4.340 0.000 0.000 0.281 56 L C 0.151 177.083 176.870 0.102 0.000 1.005 56 L CA 0.282 55.148 54.840 0.043 0.000 0.828 56 L CB 1.810 43.909 42.059 0.066 0.000 1.227 56 L HN 0.757 nan 8.230 nan 0.000 0.415 57 S N 3.841 119.611 115.700 0.116 0.000 2.532 57 S HA 0.934 5.404 4.470 0.000 0.000 0.301 57 S C -0.945 173.753 174.600 0.165 0.000 1.083 57 S CA -0.518 57.677 58.200 -0.008 0.000 1.025 57 S CB 1.643 64.847 63.200 0.006 0.000 1.056 57 S HN 0.701 nan 8.310 nan 0.000 0.494 58 Y N -2.127 118.244 120.300 0.119 0.000 2.702 58 Y HA 0.733 5.284 4.550 0.001 0.000 0.336 58 Y C -1.742 174.261 175.900 0.171 0.000 1.203 58 Y CA -1.531 56.667 58.100 0.163 0.000 1.072 58 Y CB 0.476 39.038 38.460 0.170 0.000 1.327 58 Y HN 0.525 nan 8.280 nan 0.000 0.456 59 V N 2.375 122.513 119.914 0.374 0.000 2.680 59 V HA 0.718 4.838 4.120 0.000 0.000 0.309 59 V C -1.243 175.085 176.094 0.390 0.000 1.052 59 V CA -0.828 61.623 62.300 0.251 0.000 0.908 59 V CB 1.557 33.507 31.823 0.212 0.000 1.001 59 V HN 0.904 nan 8.190 nan 0.000 0.431 60 Y N 0.419 120.831 120.300 0.186 0.000 2.609 60 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 60 Y C -0.708 175.285 175.900 0.155 0.000 1.129 60 Y CA -1.322 56.882 58.100 0.172 0.000 1.040 60 Y CB 1.244 39.825 38.460 0.201 0.000 1.310 60 Y HN 0.557 nan 8.280 nan 0.000 0.460 61 E N 1.654 121.997 120.200 0.239 0.000 2.194 61 E HA 0.093 4.443 4.350 0.000 0.000 0.284 61 E C -0.075 176.665 176.600 0.233 0.000 1.035 61 E CA -0.205 56.264 56.400 0.115 0.000 0.836 61 E CB 0.551 30.280 29.700 0.049 0.000 1.070 61 E HN 0.955 nan 8.360 nan 0.000 0.401 62 H N 1.591 120.779 119.070 0.196 0.000 2.462 62 H HA 0.039 4.596 4.556 0.001 0.000 0.292 62 H C 0.869 176.330 175.328 0.222 0.000 1.049 62 H CA 0.916 57.156 56.048 0.321 0.000 1.334 62 H CB 0.009 29.912 29.762 0.236 0.000 1.404 62 H HN 0.460 nan 8.280 nan 0.000 0.544 68 A N -0.361 122.590 122.820 0.219 0.000 1.883 68 A HA -0.220 4.101 4.320 0.000 0.000 0.217 68 A C 2.323 179.980 177.584 0.122 0.000 1.186 68 A CA 2.797 55.000 52.037 0.277 0.000 0.624 68 A CB -0.836 18.452 19.000 0.479 0.000 0.822 68 A HN 0.534 nan 8.150 nan 0.000 0.444 69 S N -0.828 114.932 115.700 0.101 0.000 2.368 69 S HA -0.126 4.344 4.470 0.000 0.000 0.224 69 S C 2.358 176.967 174.600 0.015 0.000 1.029 69 S CA 1.829 60.062 58.200 0.054 0.000 0.988 69 S CB -0.462 62.764 63.200 0.043 0.000 0.838 69 S HN 0.777 nan 8.310 nan 0.000 0.462 70 R N 0.999 121.496 120.500 -0.006 0.000 2.115 70 R HA 0.288 4.628 4.340 0.000 0.000 0.226 70 R C 2.189 178.458 176.300 -0.051 0.000 1.100 70 R CA 1.369 57.451 56.100 -0.030 0.000 0.980 70 R CB -1.470 28.806 30.300 -0.039 0.000 0.875 70 R HN 0.700 nan 8.270 nan 0.000 0.445 71 I N 0.450 120.964 120.570 -0.093 0.000 2.286 71 I HA -0.238 3.933 4.170 0.000 0.000 0.248 71 I C 2.261 178.386 176.117 0.013 0.000 1.115 71 I CA 1.232 62.464 61.300 -0.113 0.000 1.392 71 I CB -0.200 37.647 38.000 -0.255 0.000 1.065 71 I HN 0.147 nan 8.210 nan 0.000 0.418 72 V N 0.077 120.035 119.914 0.073 0.000 2.295 72 V HA -0.282 3.838 4.120 0.000 0.000 0.246 72 V C 2.528 178.737 176.094 0.191 0.000 1.049 72 V CA 2.211 64.617 62.300 0.176 0.000 1.024 72 V CB -0.570 31.344 31.823 0.150 0.000 0.648 72 V HN 0.375 nan 8.190 nan 0.000 0.447 73 S N -0.243 115.492 115.700 0.059 0.000 2.370 73 S HA -0.212 4.258 4.470 0.000 0.000 0.226 73 S C 2.057 176.693 174.600 0.060 0.000 1.033 73 S CA 1.973 60.188 58.200 0.026 0.000 1.011 73 S CB -0.460 62.725 63.200 -0.026 0.000 0.852 73 S HN 0.711 nan 8.310 nan 0.000 0.457 74 T N 2.712 117.271 114.554 0.008 0.000 2.833 74 T HA -0.119 4.231 4.350 0.000 0.000 0.269 74 T C 1.817 176.473 174.700 -0.074 0.000 1.054 74 T CA 1.098 63.171 62.100 -0.045 0.000 1.135 74 T CB -0.257 68.541 68.868 -0.118 0.000 0.869 74 T HN 0.530 nan 8.240 nan 0.000 0.466 75 Q N -0.005 119.782 119.800 -0.021 0.000 2.245 75 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 75 Q C 2.025 178.123 176.000 0.163 0.000 0.955 75 Q CA 0.798 56.602 55.803 0.002 0.000 0.870 75 Q CB -0.211 28.726 28.738 0.332 0.000 0.945 75 Q HN 0.693 nan 8.270 nan 0.000 0.461 76 H N -0.565 118.568 119.070 0.106 0.000 2.423 76 H HA -0.124 4.432 4.556 0.000 0.000 0.297 76 H C 2.345 177.744 175.328 0.118 0.000 1.075 76 H CA 1.446 57.569 56.048 0.126 0.000 1.342 76 H CB 0.008 29.797 29.762 0.045 0.000 1.395 76 H HN 0.636 nan 8.280 nan 0.000 0.530 77 H N 0.249 119.394 119.070 0.125 0.000 2.456 77 H HA -0.083 4.473 4.556 0.000 0.000 0.296 77 H C 0.854 176.098 175.328 -0.139 0.000 1.079 77 H CA 1.596 57.618 56.048 -0.045 0.000 1.322 77 H CB -0.767 28.884 29.762 -0.185 0.000 1.388 77 H HN 0.509 nan 8.280 nan 0.000 0.538 78 H N -0.573 118.501 119.070 0.007 0.000 2.481 78 H HA 0.136 4.692 4.556 0.000 0.000 0.273 78 H C 1.588 176.992 175.328 0.128 0.000 1.145 78 H CA 0.209 56.291 56.048 0.056 0.000 0.964 78 H CB -0.228 29.564 29.762 0.049 0.000 1.722 78 H HN 0.897 nan 8.280 nan 0.000 0.573 79 H N -0.052 119.090 119.070 0.120 0.000 2.524 79 H HA -0.077 4.479 4.556 0.000 0.000 0.282 79 H C 0.295 175.658 175.328 0.059 0.000 1.016 79 H CA 1.400 57.478 56.048 0.050 0.000 1.270 79 H CB 0.014 29.724 29.762 -0.086 0.000 1.394 79 H HN 0.522 nan 8.280 nan 0.000 0.568 80 D N 0.771 120.855 120.400 -0.528 0.000 2.312 80 D HA -0.097 4.543 4.640 0.000 0.000 0.211 80 D C 1.982 178.196 176.300 -0.143 0.000 0.964 80 D CA 0.215 53.977 54.000 -0.397 0.000 0.877 80 D CB -0.032 40.571 40.800 -0.328 0.000 0.924 80 D HN 0.227 nan 8.370 nan 0.000 0.515 81 L N 0.128 121.339 121.223 -0.020 0.000 2.307 81 L HA 0.232 4.572 4.340 0.000 0.000 0.211 81 L C 0.497 177.328 176.870 -0.065 0.000 1.099 81 L CA 0.622 55.469 54.840 0.011 0.000 0.816 81 L CB -0.280 41.911 42.059 0.221 0.000 0.952 81 L HN -0.002 nan 8.230 nan 0.000 0.455 82 S N -1.622 114.084 115.700 0.010 0.000 2.525 82 S HA 0.365 4.836 4.470 0.000 0.000 0.278 82 S C 1.002 175.595 174.600 -0.011 0.000 1.234 82 S CA -0.462 57.727 58.200 -0.018 0.000 1.058 82 S CB 1.332 64.593 63.200 0.103 0.000 0.983 82 S HN 0.046 nan 8.310 nan 0.000 0.495 83 V N 3.932 123.840 119.914 -0.010 0.000 2.391 83 V HA 0.541 4.661 4.120 0.000 0.000 0.237 83 V C 0.923 177.042 176.094 0.041 0.000 1.046 83 V CA 1.188 63.509 62.300 0.034 0.000 1.053 83 V CB -0.589 31.284 31.823 0.084 0.000 0.704 83 V HN 1.026 nan 8.190 nan 0.000 0.475 84 A N -1.186 121.656 122.820 0.036 0.000 2.586 84 A HA 0.643 4.963 4.320 0.000 0.000 0.291 84 A C -0.740 176.870 177.584 0.043 0.000 1.062 84 A CA 0.180 52.243 52.037 0.044 0.000 0.666 84 A CB 1.558 20.581 19.000 0.039 0.000 1.281 84 A HN 0.105 nan 8.150 nan 0.000 0.421 85 T N 0.345 114.936 114.554 0.063 0.000 2.861 85 T HA 0.581 4.931 4.350 0.000 0.000 0.287 85 T C -1.399 173.334 174.700 0.056 0.000 1.003 85 T CA -0.370 61.772 62.100 0.070 0.000 0.977 85 T CB 0.772 69.722 68.868 0.135 0.000 0.996 85 T HN 1.385 nan 8.240 nan 0.000 0.448 86 L N 5.011 126.248 121.223 0.022 0.000 2.295 86 L HA 0.644 4.984 4.340 0.000 0.000 0.285 86 L C -0.709 176.169 176.870 0.012 0.000 1.035 86 L CA -0.270 54.575 54.840 0.008 0.000 0.806 86 L CB 1.112 43.154 42.059 -0.027 0.000 1.214 86 L HN 0.898 nan 8.230 nan 0.000 0.426 87 H N 3.257 122.263 119.070 -0.107 0.000 2.600 87 H HA 0.766 5.322 4.556 0.000 0.000 0.357 87 H C -1.649 173.504 175.328 -0.293 0.000 1.106 87 H CA -0.846 55.099 56.048 -0.171 0.000 1.193 87 H CB 1.762 31.444 29.762 -0.134 0.000 1.594 87 H HN 0.459 nan 8.280 nan 0.000 0.526 88 V N 5.351 125.106 119.914 -0.265 0.000 2.531 88 V HA 0.140 4.260 4.120 0.000 0.000 0.301 88 V C -0.505 175.447 176.094 -0.238 0.000 1.034 88 V CA -0.936 61.226 62.300 -0.230 0.000 0.865 88 V CB 1.390 33.117 31.823 -0.160 0.000 0.995 88 V HN 0.852 nan 8.190 nan 0.000 0.424 89 H N 5.992 125.103 119.070 0.069 0.000 3.109 89 H HA 0.247 4.803 4.556 0.000 0.000 0.266 89 H C 1.187 176.483 175.328 -0.053 0.000 1.334 89 H CA -0.086 55.974 56.048 0.019 0.000 1.456 89 H CB 0.681 30.451 29.762 0.013 0.000 1.587 89 H HN 0.785 nan 8.280 nan 0.000 0.500 90 I N 0.075 120.648 120.570 0.005 0.000 2.617 90 I HA -0.078 4.093 4.170 0.000 0.000 0.256 90 I C 0.144 176.244 176.117 -0.029 0.000 1.167 90 I CA 0.478 61.758 61.300 -0.034 0.000 1.469 90 I CB 0.112 38.072 38.000 -0.067 0.000 1.098 90 I HN 0.320 nan 8.210 nan 0.000 0.436 91 N N -1.524 117.166 118.700 -0.016 0.000 3.364 91 N HA 0.144 4.884 4.740 0.000 0.000 0.294 91 N C 0.277 175.759 175.510 -0.047 0.000 1.562 91 N CA -0.675 52.345 53.050 -0.051 0.000 0.862 91 N CB 0.402 38.889 38.487 0.001 0.000 1.691 91 N HN -0.045 nan 8.380 nan 0.000 0.572 92 H N -1.385 117.725 119.070 0.066 0.000 2.387 92 H HA -0.022 4.534 4.556 0.000 0.000 0.299 92 H C 0.090 175.516 175.328 0.164 0.000 1.099 92 H CA 2.164 58.267 56.048 0.091 0.000 1.315 92 H CB 0.190 29.988 29.762 0.061 0.000 1.380 92 H HN 0.503 nan 8.280 nan 0.000 0.513 93 D N -0.550 119.980 120.400 0.217 0.000 2.380 93 D HA 0.019 4.659 4.640 0.000 0.000 0.212 93 D C -0.191 176.189 176.300 0.133 0.000 1.021 93 D CA 0.474 54.550 54.000 0.127 0.000 0.884 93 D CB 0.385 41.215 40.800 0.050 0.000 1.001 93 D HN 0.291 nan 8.370 nan 0.000 0.506 94 D N -0.007 120.464 120.400 0.118 0.000 2.248 94 D HA 0.294 4.935 4.640 0.000 0.000 0.246 94 D C -0.408 175.877 176.300 -0.025 0.000 1.027 94 D CA -0.309 53.711 54.000 0.034 0.000 0.853 94 D CB 2.200 43.007 40.800 0.012 0.000 1.243 94 D HN -0.071 nan 8.370 nan 0.000 0.462 95 C N 1.574 120.730 119.300 -0.240 0.000 2.417 95 C HA 0.550 5.011 4.460 0.000 0.000 0.324 95 C C -0.316 174.366 174.990 -0.512 0.000 1.240 95 C CA -0.775 57.957 59.018 -0.477 0.000 1.632 95 C CB 0.887 28.110 27.740 -0.862 0.000 2.241 95 C HN 0.491 nan 8.230 nan 0.000 0.499 96 L N 3.463 124.391 121.223 -0.491 0.000 2.296 96 L HA 0.599 4.939 4.340 0.000 0.000 0.286 96 L C -0.289 176.284 176.870 -0.495 0.000 1.023 96 L CA 0.524 55.139 54.840 -0.375 0.000 0.812 96 L CB 0.560 42.465 42.059 -0.256 0.000 1.223 96 L HN 0.713 nan 8.230 nan 0.000 0.421 97 E N 4.851 124.756 120.200 -0.492 0.000 2.266 97 E HA 0.552 4.902 4.350 0.000 0.000 0.268 97 E C -1.455 174.818 176.600 -0.544 0.000 0.879 97 E CA -0.725 55.389 56.400 -0.477 0.000 0.762 97 E CB 2.577 32.062 29.700 -0.358 0.000 1.199 97 E HN 0.483 nan 8.360 nan 0.000 0.422 98 I N 1.827 122.236 120.570 -0.270 0.000 2.439 98 I HA 0.353 4.523 4.170 0.000 0.000 0.285 98 I C -0.555 175.519 176.117 -0.072 0.000 1.021 98 I CA -0.360 60.835 61.300 -0.175 0.000 1.091 98 I CB 1.912 39.845 38.000 -0.111 0.000 1.242 98 I HN 0.431 nan 8.210 nan 0.000 0.439 99 A N 6.179 128.985 122.820 -0.023 0.000 2.276 99 A HA 0.794 5.114 4.320 0.000 0.000 0.316 99 A C -0.437 177.115 177.584 -0.053 0.000 1.229 99 A CA -0.565 51.474 52.037 0.003 0.000 0.851 99 A CB 0.748 19.782 19.000 0.056 0.000 1.165 99 A HN 0.447 nan 8.150 nan 0.000 0.513 100 V N 4.356 124.246 119.914 -0.040 0.000 2.407 100 V HA 0.383 4.503 4.120 0.000 0.000 0.278 100 V C 0.032 176.086 176.094 -0.067 0.000 1.037 100 V CA -0.071 62.216 62.300 -0.021 0.000 0.900 100 V CB 0.809 32.654 31.823 0.036 0.000 0.983 100 V HN 0.753 nan 8.190 nan 0.000 0.459 101 L N 4.596 125.759 121.223 -0.101 0.000 2.333 101 L HA 0.752 5.092 4.340 0.000 0.000 0.269 101 L C -0.320 176.452 176.870 -0.163 0.000 1.010 101 L CA -0.767 53.952 54.840 -0.202 0.000 0.818 101 L CB 1.927 43.775 42.059 -0.352 0.000 1.306 101 L HN 0.576 nan 8.230 nan 0.000 0.430 102 K N 0.930 121.167 120.400 -0.271 0.000 2.535 102 K HA 0.743 5.064 4.320 0.000 0.000 0.251 102 K C -0.757 175.637 176.600 -0.344 0.000 0.942 102 K CA -0.085 55.894 56.287 -0.513 0.000 0.798 102 K CB 2.339 34.383 32.500 -0.760 0.000 1.267 102 K HN 0.843 nan 8.250 nan 0.000 0.434 103 G N 2.202 110.813 108.800 -0.315 0.000 2.334 103 G HA2 -0.048 3.912 3.960 0.000 0.000 0.249 103 G HA3 -0.048 3.912 3.960 0.000 0.000 0.249 103 G C -1.749 173.074 174.900 -0.129 0.000 1.327 103 G CA -0.631 44.356 45.100 -0.187 0.000 0.979 103 G HN 0.643 nan 8.290 nan 0.000 0.471 104 D N 0.778 121.131 120.400 -0.077 0.000 2.351 104 D HA 0.226 4.866 4.640 0.000 0.000 0.251 104 D C 1.640 177.916 176.300 -0.039 0.000 1.137 104 D CA -0.513 53.457 54.000 -0.049 0.000 0.879 104 D CB 0.815 41.599 40.800 -0.028 0.000 1.181 104 D HN 0.210 nan 8.370 nan 0.000 0.448 105 M N 3.361 122.940 119.600 -0.035 0.000 2.279 105 M HA -0.043 4.437 4.480 0.000 0.000 0.264 105 M C 2.035 178.328 176.300 -0.012 0.000 1.062 105 M CA 0.901 56.185 55.300 -0.027 0.000 1.099 105 M CB -1.322 31.266 32.600 -0.020 0.000 1.394 105 M HN 0.601 nan 8.290 nan 0.000 0.426 106 G N 0.143 108.940 108.800 -0.004 0.000 2.408 106 G HA2 -0.161 3.800 3.960 0.000 0.000 0.215 106 G HA3 -0.161 3.800 3.960 0.000 0.000 0.215 106 G C 1.064 175.979 174.900 0.025 0.000 1.156 106 G CA 0.476 45.581 45.100 0.009 0.000 0.793 106 G HN 0.367 nan 8.290 nan 0.000 0.535 107 D N 0.437 120.854 120.400 0.028 0.000 2.218 107 D HA -0.073 4.567 4.640 0.000 0.000 0.204 107 D C 2.609 178.955 176.300 0.077 0.000 0.976 107 D CA 0.384 54.425 54.000 0.069 0.000 0.853 107 D CB -0.182 40.660 40.800 0.070 0.000 0.939 107 D HN 0.231 nan 8.370 nan 0.000 0.481 108 V N 0.859 120.785 119.914 0.021 0.000 2.323 108 V HA -0.176 3.944 4.120 0.000 0.000 0.244 108 V C 2.469 178.567 176.094 0.006 0.000 1.041 108 V CA 1.264 63.556 62.300 -0.013 0.000 1.025 108 V CB -0.324 31.462 31.823 -0.063 0.000 0.656 108 V HN 0.159 nan 8.190 nan 0.000 0.451 109 Q N -0.441 119.364 119.800 0.007 0.000 2.170 109 Q HA -0.238 4.102 4.340 0.000 0.000 0.203 109 Q C 2.191 178.211 176.000 0.033 0.000 0.976 109 Q CA 2.081 57.892 55.803 0.013 0.000 0.858 109 Q CB -0.589 28.154 28.738 0.009 0.000 0.907 109 Q HN 0.979 nan 8.270 nan 0.000 0.433 110 H N 0.343 119.443 119.070 0.051 0.000 2.253 110 H HA -0.154 4.402 4.556 0.000 0.000 0.299 110 H C 1.775 177.133 175.328 0.050 0.000 1.064 110 H CA 1.614 57.704 56.048 0.070 0.000 1.264 110 H CB -1.175 28.654 29.762 0.111 0.000 1.371 110 H HN 0.216 nan 8.280 nan 0.000 0.493 111 F N 1.834 121.658 119.950 -0.209 0.000 2.032 111 F HA -0.252 4.275 4.527 0.000 0.000 0.297 111 F C 2.938 178.575 175.800 -0.270 0.000 1.125 111 F CA 2.541 60.227 58.000 -0.523 0.000 1.202 111 F CB -1.071 37.631 39.000 -0.496 0.000 0.958 111 F HN 0.448 nan 8.300 nan 0.000 0.491 112 A N -0.382 122.545 122.820 0.178 0.000 2.178 112 A HA -0.092 4.228 4.320 0.000 0.000 0.218 112 A C 1.801 179.410 177.584 0.040 0.000 1.157 112 A CA 2.064 54.170 52.037 0.115 0.000 0.689 112 A CB -1.954 17.069 19.000 0.039 0.000 0.787 112 A HN 0.613 nan 8.150 nan 0.000 0.465 113 D N -0.833 119.576 120.400 0.015 0.000 2.120 113 D HA 0.049 4.690 4.640 0.000 0.000 0.202 113 D C 1.714 177.992 176.300 -0.036 0.000 0.972 113 D CA 1.635 55.632 54.000 -0.006 0.000 0.837 113 D CB -1.157 39.646 40.800 0.006 0.000 0.989 113 D HN 0.662 nan 8.370 nan 0.000 0.469 114 D N -0.643 119.719 120.400 -0.062 0.000 2.350 114 D HA 0.183 4.824 4.640 0.000 0.000 0.216 114 D C 2.118 178.334 176.300 -0.140 0.000 0.968 114 D CA 1.454 55.400 54.000 -0.091 0.000 0.894 114 D CB -0.179 40.569 40.800 -0.087 0.000 0.909 114 D HN 0.452 nan 8.370 nan 0.000 0.520 115 V N -0.271 119.557 119.914 -0.143 0.000 2.721 115 V HA 0.106 4.226 4.120 0.000 0.000 0.236 115 V C 2.598 178.585 176.094 -0.178 0.000 1.116 115 V CA 0.288 62.460 62.300 -0.214 0.000 1.148 115 V CB -0.159 31.497 31.823 -0.280 0.000 0.886 115 V HN 0.456 nan 8.190 nan 0.000 0.490 116 I N 1.293 121.803 120.570 -0.101 0.000 2.286 116 I HA -0.175 3.995 4.170 0.000 0.000 0.248 116 I C 2.406 178.502 176.117 -0.035 0.000 1.115 116 I CA 1.616 62.885 61.300 -0.051 0.000 1.392 116 I CB -0.342 37.667 38.000 0.015 0.000 1.065 116 I HN 0.318 nan 8.210 nan 0.000 0.418 117 A N 0.332 123.131 122.820 -0.034 0.000 2.238 117 A HA 0.105 4.425 4.320 0.000 0.000 0.208 117 A C 1.458 179.023 177.584 -0.032 0.000 1.177 117 A CA 0.605 52.628 52.037 -0.023 0.000 0.804 117 A CB -0.950 18.040 19.000 -0.016 0.000 0.823 117 A HN 0.444 nan 8.150 nan 0.000 0.482 118 Q N -0.646 119.120 119.800 -0.055 0.000 2.432 118 Q HA 0.477 4.817 4.340 0.000 0.000 0.264 118 Q C 0.421 176.401 176.000 -0.033 0.000 1.035 118 Q CA 0.237 56.007 55.803 -0.055 0.000 0.908 118 Q CB -0.548 28.136 28.738 -0.089 0.000 1.280 118 Q HN 1.193 nan 8.270 nan 0.000 0.455 119 R N 0.036 120.523 120.500 -0.022 0.000 2.442 119 R HA 0.542 4.882 4.340 0.000 0.000 0.291 119 R C 1.583 177.887 176.300 0.006 0.000 1.069 119 R CA 0.856 56.952 56.100 -0.006 0.000 1.022 119 R CB -0.422 29.875 30.300 -0.005 0.000 0.976 119 R HN 2.540 nan 8.270 nan 0.000 0.443 120 G N 0.274 109.088 108.800 0.023 0.000 2.194 120 G HA2 -0.196 3.765 3.960 0.000 0.000 0.236 120 G HA3 -0.196 3.765 3.960 0.000 0.000 0.236 120 G C 0.172 175.129 174.900 0.095 0.000 0.987 120 G CA 0.105 45.238 45.100 0.056 0.000 0.635 120 G HN 1.190 nan 8.290 nan 0.000 0.520 121 V N 1.611 121.563 119.914 0.063 0.000 2.461 121 V HA 0.680 4.801 4.120 0.000 0.000 0.275 121 V C 0.741 176.892 176.094 0.094 0.000 1.047 121 V CA -0.069 62.292 62.300 0.103 0.000 0.955 121 V CB 1.180 33.009 31.823 0.010 0.000 0.988 121 V HN 0.468 nan 8.190 nan 0.000 0.471 122 R N 2.312 122.900 120.500 0.146 0.000 2.892 122 R HA 0.615 4.955 4.340 0.000 0.000 0.265 122 R C 0.126 176.510 176.300 0.141 0.000 1.025 122 R CA -0.944 55.182 56.100 0.044 0.000 0.982 122 R CB 0.681 30.969 30.300 -0.019 0.000 1.185 122 R HN 0.752 nan 8.270 nan 0.000 0.484 123 H N -1.339 117.793 119.070 0.103 0.000 2.776 123 H HA -0.142 4.415 4.556 0.001 0.000 0.300 123 H C 0.115 175.531 175.328 0.148 0.000 1.161 123 H CA 0.898 57.005 56.048 0.097 0.000 1.147 123 H CB -1.398 28.409 29.762 0.074 0.000 1.366 123 H HN 0.836 nan 8.280 nan 0.000 0.397 124 G N -0.054 108.885 108.800 0.232 0.000 2.442 124 G HA2 0.320 4.281 3.960 0.000 0.000 0.249 124 G HA3 0.320 4.281 3.960 0.000 0.000 0.249 124 G C -0.524 174.543 174.900 0.279 0.000 1.263 124 G CA 0.044 45.300 45.100 0.260 0.000 0.846 124 G HN 0.459 nan 8.290 nan 0.000 0.555 125 H N 0.918 120.071 119.070 0.138 0.000 3.026 125 H HA 0.458 5.014 4.556 -0.000 0.000 0.352 125 H C -1.624 173.753 175.328 0.080 0.000 1.090 125 H CA -0.857 55.245 56.048 0.090 0.000 1.268 125 H CB 1.662 31.467 29.762 0.071 0.000 1.816 125 H HN 0.488 nan 8.280 nan 0.000 0.518 126 L N 4.225 125.183 121.223 -0.442 0.000 2.296 126 L HA 0.494 4.834 4.340 0.000 0.000 0.286 126 L C -0.988 175.548 176.870 -0.557 0.000 1.023 126 L CA -0.056 54.571 54.840 -0.355 0.000 0.812 126 L CB 1.470 43.440 42.059 -0.148 0.000 1.223 126 L HN 0.730 nan 8.230 nan 0.000 0.421 127 Q N 4.881 124.474 119.800 -0.345 0.000 2.341 127 Q HA 0.462 4.803 4.340 0.000 0.000 0.268 127 Q C -1.192 174.754 176.000 -0.091 0.000 1.013 127 Q CA -0.576 55.108 55.803 -0.199 0.000 0.798 127 Q CB 1.766 30.441 28.738 -0.105 0.000 1.253 127 Q HN 0.640 nan 8.270 nan 0.000 0.457 128 C N 3.237 122.503 119.300 -0.058 0.000 2.350 128 C HA 0.488 4.948 4.460 0.000 0.000 0.348 128 C C 0.173 175.166 174.990 0.005 0.000 1.260 128 C CA -0.525 58.480 59.018 -0.023 0.000 1.966 128 C CB -0.126 27.601 27.740 -0.021 0.000 2.380 128 C HN 0.752 nan 8.230 nan 0.000 0.535 129 L N 5.494 126.738 121.223 0.034 0.000 2.502 129 L HA 0.288 4.628 4.340 0.000 0.000 0.247 129 L C -2.079 174.835 176.870 0.074 0.000 1.180 129 L CA -1.250 53.623 54.840 0.053 0.000 0.956 129 L CB 0.459 42.560 42.059 0.070 0.000 1.282 129 L HN 0.468 nan 8.230 nan 0.000 0.470 130 P HA 0.065 nan 4.420 nan 0.000 0.267 130 P C 0.066 177.398 177.300 0.052 0.000 1.200 130 P CA -0.091 63.032 63.100 0.037 0.000 0.772 130 P CB 0.457 32.169 31.700 0.019 0.000 0.855 131 K N 2.698 123.130 120.400 0.054 0.000 2.489 131 K HA 0.022 4.342 4.320 0.000 0.000 0.278 131 K C 0.529 177.152 176.600 0.039 0.000 1.000 131 K CA 0.258 56.582 56.287 0.063 0.000 1.012 131 K CB -0.623 31.910 32.500 0.056 0.000 0.903 131 K HN 0.559 nan 8.250 nan 0.000 0.485 132 E N 0.000 120.221 120.200 0.035 0.000 2.725 132 E HA 0.000 4.350 4.350 0.000 0.000 0.291 132 E CA 0.000 56.412 56.400 0.021 0.000 0.976 132 E CB 0.000 29.708 29.700 0.014 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440