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 1bi4_1_C DATA FIRST_RESID 50 DATA SEQUENCE MHGQVDCSPG IWQLDCTHLE GKVILVAVHV ASGYIEAEVI PAETGQETAY DATA SEQUENCE FLLKLAGRWP VKTVHTDNGS NFTSTTVKAA CWWAGIKQEF GIPYNPQSQG DATA SEQUENCE VIESMNKELK KIIGQVRDQA EHLKTAVQMA VFIHNHKRKG GIGGYSAGER DATA SEQUENCE IVDIIATDIQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 50 M C 0.000 176.191 176.300 -0.181 0.000 1.140 50 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 50 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 51 H N 1.049 120.125 119.070 0.011 0.000 2.520 51 H HA 0.608 5.164 4.556 -0.000 0.000 0.284 51 H C 0.866 176.181 175.328 -0.021 0.000 1.037 51 H CA 1.127 57.171 56.048 -0.007 0.000 1.168 51 H CB 0.275 30.030 29.762 -0.013 0.000 1.497 51 H HN 0.592 nan 8.280 nan 0.000 0.547 52 G N 1.107 109.932 108.800 0.043 0.000 2.746 52 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.685 52 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.685 52 G C -0.734 174.140 174.900 -0.044 0.000 1.350 52 G CA -0.924 44.159 45.100 -0.029 0.000 0.837 52 G HN 0.302 nan 8.290 nan 0.000 0.564 53 Q N -0.250 119.494 119.800 -0.093 0.000 2.340 53 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 53 Q C 1.376 177.327 176.000 -0.081 0.000 0.964 53 Q CA -0.311 55.441 55.803 -0.085 0.000 0.900 53 Q CB 2.073 30.747 28.738 -0.107 0.000 1.228 53 Q HN 0.984 nan 8.270 nan 0.000 0.449 54 V N 3.192 123.072 119.914 -0.058 0.000 2.660 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.257 54 V C 0.789 176.851 176.094 -0.053 0.000 1.088 54 V CA 2.636 64.905 62.300 -0.052 0.000 1.106 54 V CB -0.117 31.681 31.823 -0.042 0.000 0.686 54 V HN 0.853 nan 8.190 nan 0.000 0.481 55 D N -2.117 118.249 120.400 -0.057 0.000 2.395 55 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 55 D C 0.553 176.817 176.300 -0.059 0.000 1.110 55 D CA -0.139 53.831 54.000 -0.050 0.000 0.835 55 D CB -0.997 39.779 40.800 -0.040 0.000 0.965 55 D HN 0.417 nan 8.370 nan 0.000 0.505 56 C N 0.758 120.007 119.300 -0.085 0.000 2.534 56 C HA 0.583 5.043 4.460 -0.000 0.000 0.385 56 C C 0.658 175.590 174.990 -0.097 0.000 1.264 56 C CA -0.190 58.764 59.018 -0.106 0.000 2.342 56 C CB 0.205 27.843 27.740 -0.169 0.000 2.564 56 C HN 0.341 nan 8.230 nan 0.000 0.603 57 S N 3.993 119.647 115.700 -0.078 0.000 2.652 57 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 57 S C -1.751 172.805 174.600 -0.073 0.000 1.243 57 S CA -0.550 57.623 58.200 -0.045 0.000 0.999 57 S CB 1.041 64.239 63.200 -0.004 0.000 0.973 57 S HN 0.752 nan 8.310 nan 0.000 0.544 58 P HA 0.130 nan 4.420 nan 0.000 0.242 58 P C 0.922 178.343 177.300 0.201 0.000 1.197 58 P CA 0.368 63.515 63.100 0.078 0.000 0.765 58 P CB -0.230 31.543 31.700 0.123 0.000 0.936 59 G N -0.699 108.188 108.800 0.146 0.000 2.986 59 G HA2 0.104 4.064 3.960 -0.000 0.000 0.213 59 G HA3 0.104 4.064 3.960 -0.000 0.000 0.213 59 G C 0.427 175.525 174.900 0.330 0.000 1.156 59 G CA 0.001 45.260 45.100 0.264 0.000 0.763 59 G HN 0.083 nan 8.290 nan 0.000 0.547 60 I N 0.622 121.265 120.570 0.121 0.000 2.474 60 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 60 I C -0.789 175.340 176.117 0.020 0.000 1.048 60 I CA -1.588 59.795 61.300 0.138 0.000 1.383 60 I CB 0.296 38.321 38.000 0.041 0.000 1.412 60 I HN 0.049 nan 8.210 nan 0.000 0.531 61 W N 4.151 125.504 121.300 0.089 0.000 3.032 61 W HA 0.554 5.213 4.660 -0.001 0.000 0.335 61 W C -0.382 176.189 176.519 0.087 0.000 1.154 61 W CA -0.426 56.973 57.345 0.090 0.000 1.204 61 W CB 1.260 30.802 29.460 0.136 0.000 1.416 61 W HN 0.361 nan 8.180 nan 0.000 0.521 62 Q N 1.660 121.611 119.800 0.251 0.000 2.348 62 Q HA 0.815 5.155 4.340 -0.000 0.000 0.271 62 Q C -1.514 174.560 176.000 0.125 0.000 1.067 62 Q CA -1.301 54.578 55.803 0.125 0.000 0.839 62 Q CB 2.910 31.648 28.738 -0.000 0.000 1.354 62 Q HN 0.383 nan 8.270 nan 0.000 0.447 63 L N 1.267 122.485 121.223 -0.007 0.000 2.464 63 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 63 L C -1.367 175.358 176.870 -0.241 0.000 0.965 63 L CA -0.256 54.559 54.840 -0.041 0.000 0.833 63 L CB 2.205 44.286 42.059 0.037 0.000 1.296 63 L HN 0.592 nan 8.230 nan 0.000 0.405 64 D N 0.852 121.195 120.400 -0.095 0.000 2.643 64 D HA 0.543 5.183 4.640 -0.000 0.000 0.283 64 D C -1.745 174.593 176.300 0.063 0.000 1.242 64 D CA -0.169 53.794 54.000 -0.061 0.000 0.863 64 D CB 2.343 43.100 40.800 -0.072 0.000 1.382 64 D HN 0.453 nan 8.370 nan 0.000 0.444 65 C N 0.714 120.070 119.300 0.094 0.000 2.369 65 C HA 0.783 5.243 4.460 -0.000 0.000 0.322 65 C C 0.394 175.313 174.990 -0.119 0.000 1.258 65 C CA -0.357 58.639 59.018 -0.035 0.000 1.487 65 C CB 0.879 28.609 27.740 -0.017 0.000 2.165 65 C HN 0.554 nan 8.230 nan 0.000 0.483 66 T N 1.801 116.228 114.554 -0.212 0.000 2.870 66 T HA 0.574 4.924 4.350 -0.000 0.000 0.277 66 T C -1.113 173.335 174.700 -0.421 0.000 1.000 66 T CA -0.269 61.739 62.100 -0.153 0.000 0.982 66 T CB 0.870 69.705 68.868 -0.055 0.000 1.249 66 T HN 0.764 nan 8.240 nan 0.000 0.589 67 H N 0.781 119.857 119.070 0.009 0.000 2.759 67 H HA 0.614 5.169 4.556 -0.001 0.000 0.354 67 H C -1.451 173.883 175.328 0.009 0.000 1.074 67 H CA -0.603 55.450 56.048 0.009 0.000 1.226 67 H CB 1.808 31.576 29.762 0.010 0.000 1.648 67 H HN 0.268 nan 8.280 nan 0.000 0.529 68 L N 2.026 123.310 121.223 0.102 0.000 2.470 68 L HA 0.158 4.498 4.340 -0.000 0.000 0.268 68 L C 0.290 177.196 176.870 0.061 0.000 0.964 68 L CA -0.100 54.780 54.840 0.067 0.000 0.839 68 L CB 1.363 43.445 42.059 0.038 0.000 1.276 68 L HN 0.798 nan 8.230 nan 0.000 0.403 69 E N 3.126 123.358 120.200 0.053 0.000 2.539 69 E HA -0.260 4.090 4.350 -0.000 0.000 0.253 69 E C 1.025 177.652 176.600 0.046 0.000 1.145 69 E CA 0.755 57.181 56.400 0.043 0.000 0.738 69 E CB -1.371 28.353 29.700 0.040 0.000 1.308 69 E HN 1.203 nan 8.360 nan 0.000 0.409 70 G N -0.684 108.153 108.800 0.060 0.000 2.162 70 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 70 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 70 G C 0.259 175.208 174.900 0.082 0.000 0.976 70 G CA 0.828 45.966 45.100 0.062 0.000 0.655 70 G HN 0.133 nan 8.290 nan 0.000 0.533 71 K N -0.286 120.164 120.400 0.084 0.000 2.139 71 K HA 0.697 5.017 4.320 -0.000 0.000 0.243 71 K C 0.131 176.764 176.600 0.055 0.000 0.983 71 K CA -0.735 55.588 56.287 0.060 0.000 0.890 71 K CB 2.078 34.596 32.500 0.031 0.000 1.090 71 K HN 0.137 nan 8.250 nan 0.000 0.445 72 V N 2.914 122.824 119.914 -0.007 0.000 2.328 72 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 72 V C -0.053 175.959 176.094 -0.136 0.000 1.021 72 V CA -0.711 61.516 62.300 -0.121 0.000 0.838 72 V CB 0.733 32.519 31.823 -0.062 0.000 0.999 72 V HN 0.516 nan 8.190 nan 0.000 0.447 73 I N 6.016 126.463 120.570 -0.205 0.000 2.354 73 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 73 I C -0.507 175.509 176.117 -0.168 0.000 1.007 73 I CA -0.473 60.745 61.300 -0.136 0.000 1.167 73 I CB 1.604 39.548 38.000 -0.093 0.000 1.320 73 I HN 0.406 nan 8.210 nan 0.000 0.458 74 L N 8.918 130.026 121.223 -0.193 0.000 2.290 74 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 74 L C -0.467 176.218 176.870 -0.310 0.000 1.078 74 L CA -0.024 54.629 54.840 -0.312 0.000 0.815 74 L CB 1.186 42.903 42.059 -0.570 0.000 1.162 74 L HN 0.290 nan 8.230 nan 0.000 0.435 75 V N 4.075 123.877 119.914 -0.187 0.000 2.864 75 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 75 V C -0.284 175.850 176.094 0.066 0.000 1.073 75 V CA -0.508 61.773 62.300 -0.031 0.000 0.956 75 V CB 1.594 33.400 31.823 -0.027 0.000 1.023 75 V HN 0.987 nan 8.190 nan 0.000 0.435 76 A N 2.586 125.557 122.820 0.251 0.000 2.398 76 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 76 A C -1.359 176.440 177.584 0.358 0.000 1.041 76 A CA -0.587 51.689 52.037 0.397 0.000 0.711 76 A CB 1.963 21.363 19.000 0.667 0.000 1.240 76 A HN 1.034 nan 8.150 nan 0.000 0.420 77 V N 3.173 123.253 119.914 0.277 0.000 2.680 77 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 77 V C -0.547 175.450 176.094 -0.162 0.000 1.052 77 V CA -0.623 61.711 62.300 0.057 0.000 0.908 77 V CB 1.728 33.520 31.823 -0.051 0.000 1.001 77 V HN 0.968 nan 8.190 nan 0.000 0.431 78 H N 5.622 124.327 119.070 -0.608 0.000 2.820 78 H HA 0.249 4.805 4.556 -0.000 0.000 0.278 78 H C 0.769 175.778 175.328 -0.531 0.000 1.142 78 H CA -0.096 55.283 56.048 -1.115 0.000 1.346 78 H CB 1.749 30.791 29.762 -1.201 0.000 1.438 78 H HN 0.638 nan 8.280 nan 0.000 0.473 79 V N 4.798 124.346 119.914 -0.611 0.000 2.380 79 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 79 V C 2.536 178.395 176.094 -0.392 0.000 1.063 79 V CA 2.184 64.245 62.300 -0.399 0.000 1.055 79 V CB -0.869 30.765 31.823 -0.314 0.000 0.657 79 V HN 0.844 nan 8.190 nan 0.000 0.455 80 A N -0.137 122.315 122.820 -0.613 0.000 2.066 80 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 80 A C 2.390 179.856 177.584 -0.197 0.000 1.157 80 A CA 1.970 53.769 52.037 -0.397 0.000 0.670 80 A CB -0.275 18.463 19.000 -0.438 0.000 0.804 80 A HN 0.703 nan 8.150 nan 0.000 0.453 81 S N -3.802 111.820 115.700 -0.130 0.000 2.731 81 S HA 0.454 4.924 4.470 -0.000 0.000 0.244 81 S C 1.407 176.038 174.600 0.051 0.000 1.084 81 S CA 1.163 59.387 58.200 0.040 0.000 0.877 81 S CB 0.249 63.530 63.200 0.136 0.000 0.798 81 S HN 1.760 nan 8.310 nan 0.000 0.496 82 G N 0.399 109.215 108.800 0.026 0.000 2.192 82 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 82 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 82 G C -0.127 174.890 174.900 0.196 0.000 0.999 82 G CA -0.067 45.078 45.100 0.075 0.000 0.659 82 G HN 0.768 nan 8.290 nan 0.000 0.503 83 Y N 2.658 122.949 120.300 -0.015 0.000 2.497 83 Y HA 0.544 5.094 4.550 -0.001 0.000 0.334 83 Y C 0.666 176.562 175.900 -0.006 0.000 1.199 83 Y CA 0.300 58.388 58.100 -0.020 0.000 1.425 83 Y CB 0.350 38.697 38.460 -0.188 0.000 1.291 83 Y HN 0.603 nan 8.280 nan 0.000 0.562 84 I N 2.590 122.781 120.570 -0.631 0.000 2.934 84 I HA 0.644 4.814 4.170 -0.000 0.000 0.306 84 I C -1.612 174.220 176.117 -0.475 0.000 1.110 84 I CA -1.050 60.004 61.300 -0.411 0.000 1.019 84 I CB 2.710 40.552 38.000 -0.263 0.000 1.227 84 I HN 0.608 nan 8.210 nan 0.000 0.434 85 E N 2.888 123.069 120.200 -0.033 0.000 2.266 85 E HA 0.794 5.144 4.350 -0.000 0.000 0.268 85 E C -1.232 175.537 176.600 0.281 0.000 0.879 85 E CA -1.124 55.352 56.400 0.127 0.000 0.762 85 E CB 2.608 32.462 29.700 0.257 0.000 1.199 85 E HN 0.881 nan 8.360 nan 0.000 0.422 86 A N 2.291 125.272 122.820 0.269 0.000 2.606 86 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 86 A C -1.325 176.427 177.584 0.279 0.000 1.082 86 A CA -0.548 51.643 52.037 0.256 0.000 0.685 86 A CB 2.323 21.382 19.000 0.098 0.000 1.284 86 A HN 0.638 nan 8.150 nan 0.000 0.408 87 E N 0.077 120.407 120.200 0.216 0.000 2.401 87 E HA 0.442 4.792 4.350 -0.000 0.000 0.283 87 E C -1.871 174.779 176.600 0.082 0.000 1.053 87 E CA -0.589 55.925 56.400 0.189 0.000 0.842 87 E CB 1.942 31.844 29.700 0.337 0.000 1.222 87 E HN 0.561 nan 8.360 nan 0.000 0.429 88 V N 4.430 124.383 119.914 0.065 0.000 2.546 88 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 88 V C 0.364 176.479 176.094 0.034 0.000 1.050 88 V CA -0.107 62.209 62.300 0.026 0.000 0.981 88 V CB 0.759 32.598 31.823 0.026 0.000 0.990 88 V HN 0.449 nan 8.190 nan 0.000 0.474 89 I N 2.463 123.037 120.570 0.006 0.000 2.846 89 I HA 0.553 4.723 4.170 -0.000 0.000 0.307 89 I C -2.048 174.076 176.117 0.011 0.000 1.053 89 I CA -2.382 58.929 61.300 0.019 0.000 1.050 89 I CB 1.668 39.665 38.000 -0.005 0.000 1.239 89 I HN 0.312 nan 8.210 nan 0.000 0.439 90 P HA -0.028 nan 4.420 nan 0.000 0.213 90 P C 0.104 177.408 177.300 0.006 0.000 1.170 90 P CA 1.352 64.461 63.100 0.016 0.000 0.898 90 P CB 0.174 31.889 31.700 0.026 0.000 0.787 91 A N -1.277 121.541 122.820 -0.004 0.000 2.556 91 A HA 0.380 4.700 4.320 -0.000 0.000 0.294 91 A C -0.617 176.942 177.584 -0.042 0.000 1.091 91 A CA -0.492 51.537 52.037 -0.013 0.000 0.704 91 A CB 0.837 19.829 19.000 -0.013 0.000 1.300 91 A HN -0.052 nan 8.150 nan 0.000 0.406 92 E N 1.374 121.552 120.200 -0.036 0.000 2.676 92 E HA 0.190 4.540 4.350 -0.000 0.000 0.318 92 E C 0.301 176.832 176.600 -0.115 0.000 1.514 92 E CA 0.151 56.506 56.400 -0.075 0.000 1.667 92 E CB -0.337 29.358 29.700 -0.008 0.000 1.336 92 E HN 0.702 nan 8.360 nan 0.000 0.492 93 T N -3.417 111.056 114.554 -0.134 0.000 2.923 93 T HA 0.427 4.777 4.350 -0.000 0.000 0.281 93 T C 1.244 175.816 174.700 -0.213 0.000 0.995 93 T CA -0.471 61.543 62.100 -0.144 0.000 0.985 93 T CB 1.708 70.507 68.868 -0.114 0.000 1.114 93 T HN 0.096 nan 8.240 nan 0.000 0.548 94 G N -0.778 107.910 108.800 -0.186 0.000 2.623 94 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.214 94 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.214 94 G C 1.370 176.131 174.900 -0.230 0.000 1.138 94 G CA 0.270 45.251 45.100 -0.199 0.000 0.794 94 G HN 0.645 nan 8.290 nan 0.000 0.535 95 Q N 0.631 120.273 119.800 -0.264 0.000 2.083 95 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 95 Q C 2.317 177.932 176.000 -0.642 0.000 0.969 95 Q CA 1.117 56.655 55.803 -0.441 0.000 0.838 95 Q CB -0.132 28.400 28.738 -0.344 0.000 0.900 95 Q HN 0.319 nan 8.270 nan 0.000 0.436 96 E N -0.804 119.185 120.200 -0.351 0.000 2.152 96 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 96 E C 1.798 178.322 176.600 -0.128 0.000 0.983 96 E CA 1.407 57.692 56.400 -0.192 0.000 0.818 96 E CB -0.148 29.498 29.700 -0.091 0.000 0.758 96 E HN 0.357 nan 8.360 nan 0.000 0.467 97 T N 0.794 115.223 114.554 -0.207 0.000 2.951 97 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 97 T C 1.807 176.505 174.700 -0.004 0.000 1.073 97 T CA 0.958 62.965 62.100 -0.155 0.000 1.134 97 T CB 0.046 68.692 68.868 -0.370 0.000 0.884 97 T HN 0.211 nan 8.240 nan 0.000 0.479 98 A N 0.448 123.212 122.820 -0.094 0.000 1.898 98 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 98 A C 1.924 179.572 177.584 0.107 0.000 1.183 98 A CA 0.908 52.931 52.037 -0.022 0.000 0.622 98 A CB -0.765 18.162 19.000 -0.122 0.000 0.824 98 A HN 0.423 nan 8.150 nan 0.000 0.444 99 Y N -1.100 119.239 120.300 0.065 0.000 2.097 99 Y HA -0.202 4.349 4.550 0.001 0.000 0.282 99 Y C 2.183 178.144 175.900 0.102 0.000 1.152 99 Y CA 0.823 58.956 58.100 0.055 0.000 1.136 99 Y CB -1.443 37.046 38.460 0.048 0.000 0.975 99 Y HN 0.411 nan 8.280 nan 0.000 0.498 100 F N -0.337 119.715 119.950 0.171 0.000 2.120 100 F HA -0.236 4.290 4.527 -0.000 0.000 0.300 100 F C 2.064 177.912 175.800 0.080 0.000 1.095 100 F CA 1.206 59.271 58.000 0.108 0.000 1.249 100 F CB -0.410 38.645 39.000 0.091 0.000 0.995 100 F HN -0.002 nan 8.300 nan 0.000 0.480 101 L N -0.602 120.817 121.223 0.326 0.000 2.156 101 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 101 L C 1.976 178.899 176.870 0.089 0.000 1.095 101 L CA 1.099 56.056 54.840 0.195 0.000 0.770 101 L CB -0.931 41.246 42.059 0.197 0.000 0.914 101 L HN 0.125 nan 8.230 nan 0.000 0.439 102 L N -0.888 120.400 121.223 0.108 0.000 2.156 102 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 102 L C 2.361 179.243 176.870 0.020 0.000 1.095 102 L CA 1.433 56.327 54.840 0.090 0.000 0.770 102 L CB -0.834 41.277 42.059 0.086 0.000 0.914 102 L HN 0.235 nan 8.230 nan 0.000 0.439 103 K N -0.900 119.478 120.400 -0.037 0.000 2.057 103 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 103 K C 1.956 178.460 176.600 -0.160 0.000 1.050 103 K CA 1.001 57.217 56.287 -0.118 0.000 0.935 103 K CB -0.275 32.108 32.500 -0.194 0.000 0.715 103 K HN 0.137 nan 8.250 nan 0.000 0.439 104 L N 0.600 121.710 121.223 -0.189 0.000 2.201 104 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 104 L C 1.974 178.758 176.870 -0.144 0.000 1.105 104 L CA 1.302 56.032 54.840 -0.184 0.000 0.775 104 L CB -0.152 41.758 42.059 -0.248 0.000 0.913 104 L HN 0.056 nan 8.230 nan 0.000 0.440 105 A N -1.084 121.682 122.820 -0.090 0.000 2.030 105 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 105 A C 2.168 179.737 177.584 -0.027 0.000 1.164 105 A CA 0.648 52.659 52.037 -0.044 0.000 0.697 105 A CB -0.984 18.027 19.000 0.018 0.000 0.827 105 A HN 0.434 nan 8.150 nan 0.000 0.457 106 G N -0.221 108.559 108.800 -0.033 0.000 2.679 106 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 106 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 106 G C 1.507 176.335 174.900 -0.119 0.000 1.137 106 G CA 0.907 45.985 45.100 -0.036 0.000 0.787 106 G HN 0.622 nan 8.290 nan 0.000 0.534 107 R N -1.601 118.775 120.500 -0.207 0.000 2.215 107 R HA 0.200 4.540 4.340 -0.000 0.000 0.190 107 R C 0.080 176.136 176.300 -0.406 0.000 0.968 107 R CA -0.388 55.466 56.100 -0.410 0.000 1.122 107 R CB 0.178 30.097 30.300 -0.634 0.000 1.151 107 R HN 0.285 nan 8.270 nan 0.000 0.582 108 W N 2.232 123.479 121.300 -0.088 0.000 2.509 108 W HA 0.482 5.142 4.660 -0.001 0.000 0.351 108 W C -2.132 174.369 176.519 -0.030 0.000 1.107 108 W CA -2.785 54.536 57.345 -0.040 0.000 1.264 108 W CB 0.909 30.376 29.460 0.011 0.000 1.312 108 W HN -0.029 nan 8.180 nan 0.000 0.608 109 P HA 0.098 nan 4.420 nan 0.000 0.241 109 P C -0.573 176.857 177.300 0.216 0.000 1.780 109 P CA 0.018 63.233 63.100 0.192 0.000 1.111 109 P CB -0.041 31.762 31.700 0.171 0.000 1.852 110 V N 4.847 124.826 119.914 0.109 0.000 2.427 110 V HA 0.080 4.200 4.120 -0.000 0.000 0.268 110 V C 1.419 177.560 176.094 0.079 0.000 1.046 110 V CA 0.266 62.597 62.300 0.052 0.000 0.970 110 V CB 0.850 32.565 31.823 -0.180 0.000 1.001 110 V HN 0.279 nan 8.190 nan 0.000 0.476 111 K N 2.475 122.962 120.400 0.146 0.000 2.172 111 K HA 0.231 4.551 4.320 -0.000 0.000 0.203 111 K C 0.625 177.266 176.600 0.068 0.000 1.040 111 K CA 0.770 57.108 56.287 0.086 0.000 0.974 111 K CB 0.341 32.897 32.500 0.093 0.000 0.857 111 K HN 0.634 nan 8.250 nan 0.000 0.464 112 T N 1.325 115.951 114.554 0.119 0.000 2.886 112 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 112 T C -0.853 173.920 174.700 0.121 0.000 1.012 112 T CA -0.638 61.498 62.100 0.059 0.000 0.982 112 T CB 2.563 71.438 68.868 0.012 0.000 1.018 112 T HN -0.266 nan 8.240 nan 0.000 0.451 113 V N 3.553 123.478 119.914 0.019 0.000 2.540 113 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 113 V C -0.530 175.505 176.094 -0.098 0.000 1.035 113 V CA -0.929 61.416 62.300 0.074 0.000 0.873 113 V CB 1.657 33.519 31.823 0.066 0.000 0.992 113 V HN 0.868 nan 8.190 nan 0.000 0.428 114 H N 2.798 121.841 119.070 -0.045 0.000 2.457 114 H HA 0.720 5.276 4.556 0.001 0.000 0.335 114 H C -0.088 175.113 175.328 -0.211 0.000 1.115 114 H CA -0.164 55.811 56.048 -0.122 0.000 1.219 114 H CB 2.395 32.116 29.762 -0.067 0.000 1.471 114 H HN 0.820 nan 8.280 nan 0.000 0.491 115 T N -0.474 113.957 114.554 -0.205 0.000 2.816 115 T HA 0.195 4.545 4.350 -0.000 0.000 0.299 115 T C -0.347 174.208 174.700 -0.242 0.000 1.230 115 T CA -1.104 60.748 62.100 -0.414 0.000 1.007 115 T CB 2.140 70.544 68.868 -0.774 0.000 1.289 115 T HN 0.554 nan 8.240 nan 0.000 0.508 116 D N 0.476 120.721 120.400 -0.259 0.000 2.425 116 D HA 0.207 4.847 4.640 -0.000 0.000 0.274 116 D C 0.365 176.763 176.300 0.164 0.000 1.242 116 D CA -0.689 53.306 54.000 -0.008 0.000 1.060 116 D CB 0.029 40.834 40.800 0.009 0.000 1.112 116 D HN 0.550 nan 8.370 nan 0.000 0.561 117 N N -0.957 117.870 118.700 0.212 0.000 2.320 117 N HA 0.205 4.945 4.740 -0.000 0.000 0.237 117 N C 0.426 176.081 175.510 0.242 0.000 1.129 117 N CA -0.150 53.062 53.050 0.270 0.000 0.854 117 N CB 0.484 39.066 38.487 0.158 0.000 1.083 117 N HN 0.518 nan 8.380 nan 0.000 0.504 118 G N 0.491 109.477 108.800 0.309 0.000 2.559 118 G HA2 0.031 3.990 3.960 -0.000 0.000 0.235 118 G HA3 0.031 3.990 3.960 -0.000 0.000 0.235 118 G C 1.081 176.103 174.900 0.203 0.000 1.266 118 G CA -0.269 44.986 45.100 0.259 0.000 0.847 118 G HN 0.219 nan 8.290 nan 0.000 0.583 119 S N 0.991 116.752 115.700 0.101 0.000 2.400 119 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 119 S C 2.041 176.651 174.600 0.016 0.000 1.025 119 S CA 1.286 59.518 58.200 0.053 0.000 0.993 119 S CB -0.356 62.855 63.200 0.018 0.000 0.808 119 S HN 0.856 nan 8.310 nan 0.000 0.478 120 N N 1.099 119.768 118.700 -0.053 0.000 2.309 120 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 120 N C 1.125 176.458 175.510 -0.294 0.000 1.018 120 N CA 1.031 53.947 53.050 -0.223 0.000 0.876 120 N CB -0.534 37.734 38.487 -0.366 0.000 0.972 120 N HN 0.474 nan 8.380 nan 0.000 0.434 121 F N 1.356 121.354 119.950 0.079 0.000 2.664 121 F HA 0.131 4.656 4.527 -0.002 0.000 0.296 121 F C 2.269 178.225 175.800 0.260 0.000 1.125 121 F CA 0.997 59.068 58.000 0.118 0.000 1.444 121 F CB -0.041 39.022 39.000 0.104 0.000 1.114 121 F HN 0.175 nan 8.300 nan 0.000 0.576 122 T N -3.187 111.601 114.554 0.391 0.000 3.054 122 T HA 0.154 4.504 4.350 -0.000 0.000 0.255 122 T C 0.805 175.606 174.700 0.170 0.000 1.035 122 T CA 0.023 62.341 62.100 0.363 0.000 0.941 122 T CB -0.745 68.204 68.868 0.135 0.000 1.026 122 T HN 0.051 nan 8.240 nan 0.000 0.533 123 S N 1.110 116.876 115.700 0.110 0.000 2.580 123 S HA 0.138 4.608 4.470 -0.000 0.000 0.266 123 S C 1.388 176.021 174.600 0.055 0.000 1.354 123 S CA 0.094 58.320 58.200 0.043 0.000 1.008 123 S CB 0.909 64.103 63.200 -0.010 0.000 0.898 123 S HN 0.359 nan 8.310 nan 0.000 0.555 124 T N 0.324 114.890 114.554 0.021 0.000 3.055 124 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 124 T C 1.512 176.222 174.700 0.018 0.000 1.111 124 T CA 1.524 63.635 62.100 0.018 0.000 1.118 124 T CB -1.075 67.788 68.868 -0.008 0.000 0.909 124 T HN 0.728 nan 8.240 nan 0.000 0.501 125 T N 1.189 115.741 114.554 -0.004 0.000 2.812 125 T HA -0.004 4.346 4.350 -0.000 0.000 0.264 125 T C 1.984 176.691 174.700 0.011 0.000 1.042 125 T CA 1.197 63.284 62.100 -0.022 0.000 1.140 125 T CB -0.474 68.344 68.868 -0.083 0.000 0.870 125 T HN 0.240 nan 8.240 nan 0.000 0.445 126 V N 1.843 121.773 119.914 0.026 0.000 2.237 126 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 126 V C 2.598 178.773 176.094 0.135 0.000 1.046 126 V CA 1.557 63.902 62.300 0.076 0.000 1.007 126 V CB -0.523 31.360 31.823 0.101 0.000 0.638 126 V HN 0.428 nan 8.190 nan 0.000 0.445 127 K N 0.241 120.734 120.400 0.156 0.000 2.034 127 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 127 K C 2.291 179.015 176.600 0.206 0.000 1.051 127 K CA 1.894 58.297 56.287 0.194 0.000 0.931 127 K CB -0.631 31.959 32.500 0.150 0.000 0.715 127 K HN 0.492 nan 8.250 nan 0.000 0.446 128 A N 1.429 124.334 122.820 0.141 0.000 1.902 128 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 128 A C 2.418 180.159 177.584 0.260 0.000 1.181 128 A CA 1.996 54.131 52.037 0.163 0.000 0.623 128 A CB -0.681 18.367 19.000 0.079 0.000 0.818 128 A HN 0.385 nan 8.150 nan 0.000 0.443 129 A N -0.895 122.041 122.820 0.193 0.000 1.883 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 129 A C 2.345 180.105 177.584 0.293 0.000 1.186 129 A CA 1.785 53.948 52.037 0.211 0.000 0.624 129 A CB -1.399 17.679 19.000 0.130 0.000 0.822 129 A HN 0.605 nan 8.150 nan 0.000 0.444 130 C N -2.346 117.105 119.300 0.252 0.000 2.413 130 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 130 C C 2.424 177.576 174.990 0.270 0.000 1.248 130 C CA 0.689 59.844 59.018 0.228 0.000 1.742 130 C CB -1.508 26.349 27.740 0.196 0.000 2.017 130 C HN 0.795 nan 8.230 nan 0.000 0.481 131 W N -0.495 120.886 121.300 0.135 0.000 2.358 131 W HA -0.192 4.466 4.660 -0.002 0.000 0.303 131 W C 2.477 179.073 176.519 0.129 0.000 1.208 131 W CA 1.525 58.939 57.345 0.114 0.000 1.274 131 W CB -0.782 28.747 29.460 0.115 0.000 1.138 131 W HN 0.556 nan 8.180 nan 0.000 0.515 132 W N 1.096 122.550 121.300 0.257 0.000 2.358 132 W HA -0.165 4.494 4.660 -0.002 0.000 0.303 132 W C 2.476 179.023 176.519 0.046 0.000 1.208 132 W CA 3.396 60.826 57.345 0.142 0.000 1.274 132 W CB -0.672 28.866 29.460 0.129 0.000 1.138 132 W HN -0.106 nan 8.180 nan 0.000 0.515 133 A N -0.317 122.654 122.820 0.252 0.000 2.167 133 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 133 A C 1.679 179.221 177.584 -0.071 0.000 1.151 133 A CA 1.132 53.220 52.037 0.085 0.000 0.735 133 A CB -1.107 18.011 19.000 0.198 0.000 0.802 133 A HN 0.894 nan 8.150 nan 0.000 0.467 134 G N -0.838 107.894 108.800 -0.113 0.000 2.182 134 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 134 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 134 G C -0.055 174.783 174.900 -0.104 0.000 1.042 134 G CA 0.300 45.291 45.100 -0.182 0.000 0.775 134 G HN 0.458 nan 8.290 nan 0.000 0.501 135 I N 0.179 120.727 120.570 -0.037 0.000 2.385 135 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 135 I C 0.658 176.773 176.117 -0.004 0.000 0.988 135 I CA -0.717 60.580 61.300 -0.005 0.000 1.265 135 I CB 1.595 39.615 38.000 0.033 0.000 1.388 135 I HN -0.050 nan 8.210 nan 0.000 0.480 136 K N 6.926 127.316 120.400 -0.016 0.000 2.262 136 K HA 0.241 4.561 4.320 -0.000 0.000 0.282 136 K C -0.579 175.996 176.600 -0.041 0.000 1.066 136 K CA -0.416 55.863 56.287 -0.014 0.000 0.901 136 K CB 0.940 33.423 32.500 -0.028 0.000 1.089 136 K HN 0.589 nan 8.250 nan 0.000 0.476 137 Q N 2.935 122.723 119.800 -0.020 0.000 2.259 137 Q HA 0.118 4.457 4.340 -0.000 0.000 0.246 137 Q C -0.993 174.887 176.000 -0.200 0.000 0.920 137 Q CA -0.185 55.527 55.803 -0.151 0.000 0.895 137 Q CB 0.988 29.643 28.738 -0.138 0.000 1.220 137 Q HN 0.464 nan 8.270 nan 0.000 0.439 138 E N 3.776 123.736 120.200 -0.401 0.000 2.302 138 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 138 E C -1.373 175.059 176.600 -0.279 0.000 0.897 138 E CA -0.372 55.862 56.400 -0.276 0.000 0.809 138 E CB 0.960 30.354 29.700 -0.511 0.000 1.270 138 E HN 0.475 nan 8.360 nan 0.000 0.410 139 F N 1.163 121.118 119.950 0.009 0.000 2.438 139 F HA 0.514 5.045 4.527 0.007 0.000 0.356 139 F C 1.212 177.045 175.800 0.056 0.000 1.099 139 F CA -0.049 57.971 58.000 0.033 0.000 1.185 139 F CB 1.419 40.444 39.000 0.041 0.000 1.115 139 F HN 0.587 nan 8.300 nan 0.000 0.526 140 G N 4.088 112.993 108.800 0.175 0.000 3.438 140 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.684 140 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.684 140 G C -1.290 173.684 174.900 0.124 0.000 1.192 140 G CA -1.264 43.920 45.100 0.140 0.000 1.013 140 G HN 0.383 nan 8.290 nan 0.000 0.530 141 I N 3.749 124.353 120.570 0.058 0.000 2.396 141 I HA 0.234 4.403 4.170 -0.000 0.000 0.289 141 I C -1.322 174.795 176.117 -0.000 0.000 1.056 141 I CA -2.389 58.914 61.300 0.004 0.000 1.365 141 I CB 0.583 38.561 38.000 -0.037 0.000 1.407 141 I HN 0.245 nan 8.210 nan 0.000 0.509 142 P HA -0.086 nan 4.420 nan 0.000 0.261 142 P C -0.570 176.730 177.300 0.000 0.000 1.173 142 P CA 0.295 63.367 63.100 -0.046 0.000 0.760 142 P CB 0.116 31.714 31.700 -0.170 0.000 0.783 143 Y N 3.409 123.681 120.300 -0.046 0.000 2.326 143 Y HA 0.291 4.841 4.550 0.000 0.000 0.333 143 Y C 0.402 176.277 175.900 -0.041 0.000 1.240 143 Y CA 0.172 58.250 58.100 -0.036 0.000 1.365 143 Y CB 0.776 39.224 38.460 -0.019 0.000 1.289 143 Y HN 0.343 nan 8.280 nan 0.000 0.548 144 N N 5.411 123.595 118.700 -0.860 0.000 2.425 144 N HA 0.246 4.986 4.740 -0.000 0.000 0.289 144 N C -2.631 172.374 175.510 -0.843 0.000 1.074 144 N CA -1.797 50.927 53.050 -0.543 0.000 0.905 144 N CB 2.558 40.852 38.487 -0.321 0.000 1.586 144 N HN 0.294 nan 8.380 nan 0.000 0.490 145 P HA -0.071 nan 4.420 nan 0.000 0.221 145 P C 0.786 178.011 177.300 -0.125 0.000 1.145 145 P CA 1.137 64.171 63.100 -0.110 0.000 0.795 145 P CB 0.627 32.366 31.700 0.066 0.000 0.775 146 Q N -0.590 119.118 119.800 -0.154 0.000 2.159 146 Q HA 0.016 4.356 4.340 -0.000 0.000 0.194 146 Q C 2.140 178.066 176.000 -0.123 0.000 0.968 146 Q CA 1.826 57.568 55.803 -0.103 0.000 0.837 146 Q CB -0.894 27.799 28.738 -0.076 0.000 0.920 146 Q HN 0.214 nan 8.270 nan 0.000 0.485 147 S N -0.533 115.071 115.700 -0.160 0.000 2.528 147 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 147 S C 0.581 175.074 174.600 -0.178 0.000 0.985 147 S CA 0.506 58.620 58.200 -0.143 0.000 0.914 147 S CB 0.316 63.439 63.200 -0.128 0.000 0.776 147 S HN 0.287 nan 8.310 nan 0.000 0.526 148 Q N -0.364 119.251 119.800 -0.307 0.000 3.374 148 Q HA -0.148 4.192 4.340 -0.000 0.000 0.194 148 Q C 0.568 176.384 176.000 -0.307 0.000 2.268 148 Q CA 1.818 57.403 55.803 -0.363 0.000 0.784 148 Q CB -2.138 26.526 28.738 -0.122 0.000 0.709 148 Q HN 0.979 nan 8.270 nan 0.000 0.836 149 G N -1.316 107.361 108.800 -0.205 0.000 2.658 149 G HA2 0.447 4.407 3.960 -0.000 0.000 0.301 149 G HA3 0.447 4.407 3.960 -0.000 0.000 0.301 149 G C 0.306 175.127 174.900 -0.131 0.000 1.481 149 G CA -0.257 44.752 45.100 -0.152 0.000 0.931 149 G HN 0.009 nan 8.290 nan 0.000 0.573 150 V N 2.404 122.238 119.914 -0.134 0.000 2.220 150 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 150 V C 2.659 178.689 176.094 -0.106 0.000 1.049 150 V CA 1.860 64.086 62.300 -0.123 0.000 1.003 150 V CB -0.465 31.276 31.823 -0.136 0.000 0.634 150 V HN 0.705 nan 8.190 nan 0.000 0.444 151 I N 0.360 120.872 120.570 -0.097 0.000 3.010 151 I HA -0.145 4.025 4.170 -0.000 0.000 0.271 151 I C 2.090 178.163 176.117 -0.073 0.000 1.293 151 I CA 1.447 62.699 61.300 -0.079 0.000 1.452 151 I CB -0.828 37.133 38.000 -0.065 0.000 1.082 151 I HN 0.548 nan 8.210 nan 0.000 0.484 152 E N -0.226 119.930 120.200 -0.074 0.000 2.127 152 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 152 E C 2.116 178.680 176.600 -0.059 0.000 0.964 152 E CA 1.051 57.416 56.400 -0.058 0.000 0.832 152 E CB -0.099 29.569 29.700 -0.054 0.000 0.790 152 E HN 0.457 nan 8.360 nan 0.000 0.465 153 S N 0.060 115.716 115.700 -0.072 0.000 2.515 153 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 153 S C 1.790 176.344 174.600 -0.076 0.000 0.987 153 S CA 0.462 58.621 58.200 -0.067 0.000 0.936 153 S CB 0.005 63.161 63.200 -0.073 0.000 0.766 153 S HN 0.193 nan 8.310 nan 0.000 0.528 154 M N 2.240 121.781 119.600 -0.097 0.000 2.248 154 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 154 M C 1.363 177.591 176.300 -0.120 0.000 1.079 154 M CA 0.818 56.032 55.300 -0.143 0.000 1.150 154 M CB -1.461 31.039 32.600 -0.167 0.000 1.366 154 M HN 0.258 nan 8.290 nan 0.000 0.433 155 N N 0.864 119.515 118.700 -0.082 0.000 2.289 155 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 155 N C 1.592 177.077 175.510 -0.041 0.000 1.016 155 N CA 0.975 53.991 53.050 -0.058 0.000 0.872 155 N CB -0.089 38.375 38.487 -0.039 0.000 0.973 155 N HN 0.415 nan 8.380 nan 0.000 0.433 156 K N 0.484 120.860 120.400 -0.040 0.000 2.021 156 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 156 K C 1.813 178.399 176.600 -0.024 0.000 1.047 156 K CA 0.732 57.005 56.287 -0.024 0.000 0.943 156 K CB -0.052 32.435 32.500 -0.023 0.000 0.725 156 K HN 0.016 nan 8.250 nan 0.000 0.439 157 E N 1.647 121.825 120.200 -0.036 0.000 2.097 157 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 157 E C 1.849 178.439 176.600 -0.017 0.000 1.000 157 E CA 1.057 57.444 56.400 -0.022 0.000 0.804 157 E CB -0.227 29.456 29.700 -0.027 0.000 0.740 157 E HN 0.128 nan 8.360 nan 0.000 0.454 158 L N 0.648 121.841 121.223 -0.049 0.000 2.131 158 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 158 L C 1.781 178.647 176.870 -0.006 0.000 1.092 158 L CA 1.804 56.622 54.840 -0.036 0.000 0.759 158 L CB -0.172 41.846 42.059 -0.068 0.000 0.903 158 L HN 0.026 nan 8.230 nan 0.000 0.435 159 K N -0.708 119.688 120.400 -0.006 0.000 2.365 159 K HA -0.104 4.216 4.320 -0.000 0.000 0.197 159 K C 1.948 178.556 176.600 0.013 0.000 1.042 159 K CA 0.380 56.671 56.287 0.007 0.000 0.987 159 K CB 0.088 32.593 32.500 0.008 0.000 0.779 159 K HN 0.341 nan 8.250 nan 0.000 0.484 160 K N 1.656 122.062 120.400 0.011 0.000 1.991 160 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 160 K C 2.089 178.703 176.600 0.024 0.000 1.045 160 K CA 0.912 57.209 56.287 0.016 0.000 0.937 160 K CB -0.065 32.443 32.500 0.014 0.000 0.720 160 K HN -0.025 nan 8.250 nan 0.000 0.438 161 I N 1.466 122.054 120.570 0.031 0.000 2.127 161 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 161 I C 2.403 178.543 176.117 0.039 0.000 1.075 161 I CA 1.325 62.651 61.300 0.044 0.000 1.334 161 I CB -0.329 37.709 38.000 0.064 0.000 1.040 161 I HN 0.174 nan 8.210 nan 0.000 0.405 162 I N 0.989 121.579 120.570 0.034 0.000 2.381 162 I HA -0.278 3.892 4.170 -0.000 0.000 0.255 162 I C 2.518 178.651 176.117 0.027 0.000 1.140 162 I CA 1.629 62.948 61.300 0.032 0.000 1.404 162 I CB -0.808 37.208 38.000 0.028 0.000 1.075 162 I HN 0.359 nan 8.210 nan 0.000 0.433 163 G N -0.088 108.726 108.800 0.024 0.000 2.421 163 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 163 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 163 G C 1.519 176.430 174.900 0.020 0.000 1.143 163 G CA 0.165 45.277 45.100 0.021 0.000 0.784 163 G HN 0.431 nan 8.290 nan 0.000 0.541 164 Q N -0.015 119.798 119.800 0.023 0.000 2.123 164 Q HA 0.024 4.364 4.340 -0.000 0.000 0.199 164 Q C 2.405 178.416 176.000 0.018 0.000 0.966 164 Q CA 1.426 57.242 55.803 0.021 0.000 0.845 164 Q CB -0.108 28.646 28.738 0.026 0.000 0.907 164 Q HN 0.522 nan 8.270 nan 0.000 0.439 165 V N -1.716 118.210 119.914 0.021 0.000 3.444 165 V HA 0.259 4.379 4.120 -0.000 0.000 0.308 165 V C 1.575 177.675 176.094 0.010 0.000 1.371 165 V CA 0.033 62.341 62.300 0.014 0.000 1.141 165 V CB 0.177 32.011 31.823 0.017 0.000 1.037 165 V HN 0.036 nan 8.190 nan 0.000 0.433 166 R N 1.497 122.005 120.500 0.013 0.000 2.237 166 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 166 R C 1.569 177.872 176.300 0.005 0.000 1.080 166 R CA 1.861 57.969 56.100 0.013 0.000 0.995 166 R CB -0.784 29.527 30.300 0.017 0.000 0.875 166 R HN 0.689 nan 8.270 nan 0.000 0.462 167 D N -0.482 119.918 120.400 0.001 0.000 2.162 167 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 167 D C 0.689 176.981 176.300 -0.014 0.000 0.967 167 D CA 0.821 54.819 54.000 -0.005 0.000 0.840 167 D CB 0.176 40.975 40.800 -0.003 0.000 0.972 167 D HN 0.287 nan 8.370 nan 0.000 0.482 168 Q N -0.004 119.788 119.800 -0.015 0.000 2.307 168 Q HA 0.402 4.742 4.340 -0.000 0.000 0.216 168 Q C -0.693 175.287 176.000 -0.033 0.000 0.931 168 Q CA -0.032 55.756 55.803 -0.025 0.000 0.953 168 Q CB 0.727 29.450 28.738 -0.025 0.000 1.006 168 Q HN 0.185 nan 8.270 nan 0.000 0.472 169 A N -0.236 122.564 122.820 -0.034 0.000 2.594 169 A HA 0.329 4.649 4.320 -0.000 0.000 0.295 169 A C -0.170 177.372 177.584 -0.070 0.000 1.071 169 A CA -0.663 51.346 52.037 -0.047 0.000 0.685 169 A CB 1.443 20.432 19.000 -0.018 0.000 1.285 169 A HN 0.160 nan 8.150 nan 0.000 0.405 170 E N -0.006 120.105 120.200 -0.149 0.000 2.251 170 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 170 E C -0.418 176.056 176.600 -0.210 0.000 0.964 170 E CA 0.412 56.664 56.400 -0.247 0.000 0.868 170 E CB 0.144 29.577 29.700 -0.444 0.000 0.828 170 E HN 0.734 nan 8.360 nan 0.000 0.481 171 H N 0.010 119.084 119.070 0.007 0.000 2.622 171 H HA 0.090 4.646 4.556 0.000 0.000 0.363 171 H C 0.679 176.015 175.328 0.013 0.000 1.151 171 H CA -0.606 55.448 56.048 0.010 0.000 1.184 171 H CB 1.964 31.733 29.762 0.011 0.000 1.643 171 H HN 0.041 nan 8.280 nan 0.000 0.531 172 L N 2.100 123.412 121.223 0.148 0.000 2.131 172 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 172 L C 1.846 178.764 176.870 0.080 0.000 1.092 172 L CA 1.777 56.668 54.840 0.085 0.000 0.759 172 L CB -0.397 41.699 42.059 0.061 0.000 0.903 172 L HN 0.472 nan 8.230 nan 0.000 0.435 173 K N -1.313 119.143 120.400 0.094 0.000 2.057 173 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 173 K C 1.893 178.543 176.600 0.082 0.000 1.049 173 K CA 1.879 58.214 56.287 0.079 0.000 0.931 173 K CB -0.232 32.310 32.500 0.069 0.000 0.714 173 K HN 0.406 nan 8.250 nan 0.000 0.440 174 T N 0.759 115.370 114.554 0.095 0.000 2.674 174 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 174 T C 1.932 176.660 174.700 0.046 0.000 1.039 174 T CA 1.410 63.547 62.100 0.062 0.000 1.150 174 T CB -0.302 68.589 68.868 0.039 0.000 0.864 174 T HN 0.322 nan 8.240 nan 0.000 0.427 175 A N 1.096 123.943 122.820 0.045 0.000 1.908 175 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 175 A C 2.593 180.208 177.584 0.050 0.000 1.181 175 A CA 1.611 53.672 52.037 0.039 0.000 0.627 175 A CB -1.197 17.825 19.000 0.036 0.000 0.818 175 A HN 0.347 nan 8.150 nan 0.000 0.445 176 V N 0.047 119.994 119.914 0.055 0.000 2.282 176 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 176 V C 2.697 178.837 176.094 0.077 0.000 1.057 176 V CA 2.197 64.532 62.300 0.058 0.000 1.032 176 V CB -0.760 31.098 31.823 0.058 0.000 0.645 176 V HN 0.565 nan 8.190 nan 0.000 0.447 177 Q N -1.192 118.658 119.800 0.085 0.000 2.224 177 Q HA -0.035 4.304 4.340 -0.000 0.000 0.203 177 Q C 2.092 178.171 176.000 0.131 0.000 0.970 177 Q CA 1.399 57.268 55.803 0.110 0.000 0.865 177 Q CB -0.354 28.444 28.738 0.100 0.000 0.922 177 Q HN 0.622 nan 8.270 nan 0.000 0.445 178 M N -0.465 119.186 119.600 0.085 0.000 2.123 178 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 178 M C 2.212 178.596 176.300 0.140 0.000 1.069 178 M CA 1.380 56.719 55.300 0.065 0.000 1.133 178 M CB -0.318 32.288 32.600 0.010 0.000 1.356 178 M HN 0.161 nan 8.290 nan 0.000 0.415 179 A N 0.091 122.978 122.820 0.113 0.000 1.883 179 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 179 A C 2.181 179.861 177.584 0.161 0.000 1.186 179 A CA 1.868 53.976 52.037 0.119 0.000 0.624 179 A CB -1.137 17.906 19.000 0.073 0.000 0.822 179 A HN 0.306 nan 8.150 nan 0.000 0.444 180 V N -1.098 118.902 119.914 0.144 0.000 2.332 180 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 180 V C 2.286 178.495 176.094 0.191 0.000 1.055 180 V CA 2.167 64.545 62.300 0.130 0.000 1.038 180 V CB -1.081 30.796 31.823 0.090 0.000 0.651 180 V HN 0.617 nan 8.190 nan 0.000 0.450 181 F N 0.612 120.620 119.950 0.096 0.000 2.075 181 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 181 F C 2.148 178.060 175.800 0.186 0.000 1.113 181 F CA 1.711 59.809 58.000 0.163 0.000 1.218 181 F CB -0.287 38.827 39.000 0.190 0.000 0.984 181 F HN 0.033 nan 8.300 nan 0.000 0.472 182 I N -0.318 120.569 120.570 0.527 0.000 2.127 182 I HA -0.377 3.793 4.170 -0.000 0.000 0.241 182 I C 2.543 178.753 176.117 0.156 0.000 1.075 182 I CA 2.034 63.547 61.300 0.356 0.000 1.334 182 I CB -0.814 37.337 38.000 0.252 0.000 1.040 182 I HN 0.275 nan 8.210 nan 0.000 0.405 183 H N 1.406 120.511 119.070 0.058 0.000 2.319 183 H HA -0.184 4.373 4.556 0.000 0.000 0.299 183 H C 1.970 177.253 175.328 -0.074 0.000 1.092 183 H CA 2.177 58.213 56.048 -0.020 0.000 1.302 183 H CB -0.049 29.685 29.762 -0.047 0.000 1.373 183 H HN 0.214 nan 8.280 nan 0.000 0.497 184 N N -0.404 118.199 118.700 -0.161 0.000 2.331 184 N HA -0.106 4.634 4.740 -0.000 0.000 0.180 184 N C 1.012 176.253 175.510 -0.448 0.000 1.019 184 N CA 1.028 53.891 53.050 -0.310 0.000 0.881 184 N CB -0.103 38.211 38.487 -0.289 0.000 0.972 184 N HN 0.585 nan 8.380 nan 0.000 0.435 185 H N -0.502 118.444 119.070 -0.206 0.000 2.551 185 H HA 0.176 4.732 4.556 0.000 0.000 0.271 185 H C 0.239 175.504 175.328 -0.106 0.000 0.984 185 H CA 0.015 55.942 56.048 -0.202 0.000 1.164 185 H CB 0.439 30.002 29.762 -0.331 0.000 1.437 185 H HN 0.014 nan 8.280 nan 0.000 0.550 186 K N 2.113 122.492 120.400 -0.035 0.000 2.383 186 K HA 0.081 4.401 4.320 -0.000 0.000 0.286 186 K C 0.205 176.820 176.600 0.025 0.000 1.051 186 K CA -0.072 56.210 56.287 -0.009 0.000 0.974 186 K CB 0.498 32.957 32.500 -0.067 0.000 0.968 186 K HN 0.150 nan 8.250 nan 0.000 0.475 187 R N 3.407 123.945 120.500 0.063 0.000 2.691 187 R HA 0.567 4.907 4.340 -0.000 0.000 0.259 187 R C -0.613 175.749 176.300 0.104 0.000 1.048 187 R CA -1.034 55.117 56.100 0.086 0.000 1.086 187 R CB 1.338 31.672 30.300 0.057 0.000 1.166 187 R HN 0.467 nan 8.270 nan 0.000 0.526 188 K N -1.642 118.786 120.400 0.047 0.000 2.660 188 K HA 0.155 4.475 4.320 -0.000 0.000 0.285 188 K C 0.630 177.170 176.600 -0.099 0.000 0.997 188 K CA -0.158 56.127 56.287 -0.003 0.000 0.861 188 K CB 1.510 34.065 32.500 0.092 0.000 1.469 188 K HN 0.679 nan 8.250 nan 0.000 0.395 189 G N 0.752 109.512 108.800 -0.068 0.000 2.549 189 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 189 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 189 G C 1.198 176.020 174.900 -0.129 0.000 1.100 189 G CA 1.408 46.463 45.100 -0.075 0.000 0.739 189 G HN 0.769 nan 8.290 nan 0.000 0.577 190 G N 1.015 109.670 108.800 -0.243 0.000 2.597 190 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.222 190 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.222 190 G C 0.802 175.589 174.900 -0.189 0.000 1.135 190 G CA 1.191 46.118 45.100 -0.288 0.000 0.759 190 G HN 1.043 nan 8.290 nan 0.000 0.595 191 I N -5.116 115.357 120.570 -0.162 0.000 2.606 191 I HA 0.506 4.676 4.170 -0.000 0.000 0.275 191 I C 0.638 176.682 176.117 -0.121 0.000 1.220 191 I CA -0.421 60.787 61.300 -0.153 0.000 1.098 191 I CB 1.008 38.886 38.000 -0.203 0.000 1.321 191 I HN 0.253 nan 8.210 nan 0.000 0.468 192 G N 3.609 112.352 108.800 -0.094 0.000 2.439 192 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.305 192 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.305 192 G C 1.093 176.018 174.900 0.041 0.000 0.966 192 G CA 0.845 45.918 45.100 -0.044 0.000 0.890 192 G HN 2.320 nan 8.290 nan 0.000 0.513 193 G N -2.673 106.155 108.800 0.047 0.000 2.212 193 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.255 193 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.255 193 G C 0.117 175.130 174.900 0.189 0.000 1.062 193 G CA 0.370 45.523 45.100 0.088 0.000 0.815 193 G HN 1.010 nan 8.290 nan 0.000 0.497 194 Y N 1.228 121.501 120.300 -0.045 0.000 2.320 194 Y HA 0.620 5.170 4.550 -0.000 0.000 0.324 194 Y C 1.060 176.954 175.900 -0.011 0.000 1.190 194 Y CA -0.829 57.254 58.100 -0.028 0.000 1.215 194 Y CB 1.629 40.066 38.460 -0.038 0.000 1.221 194 Y HN 0.510 nan 8.280 nan 0.000 0.486 195 S N 1.128 116.827 115.700 -0.002 0.000 2.745 195 S HA 0.678 5.148 4.470 -0.000 0.000 0.292 195 S C 0.914 175.516 174.600 0.003 0.000 1.133 195 S CA -0.265 57.934 58.200 -0.002 0.000 0.998 195 S CB 1.452 64.612 63.200 -0.066 0.000 1.087 195 S HN 0.781 nan 8.310 nan 0.000 0.551 196 A N 0.943 123.748 122.820 -0.025 0.000 1.898 196 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 196 A C 2.125 179.728 177.584 0.032 0.000 1.181 196 A CA 1.632 53.679 52.037 0.017 0.000 0.620 196 A CB -1.793 17.181 19.000 -0.043 0.000 0.819 196 A HN 1.204 nan 8.150 nan 0.000 0.442 197 G N -0.742 108.048 108.800 -0.017 0.000 2.443 197 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 197 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 197 G C 1.389 176.229 174.900 -0.100 0.000 1.131 197 G CA 0.973 46.075 45.100 0.003 0.000 0.775 197 G HN 0.663 nan 8.290 nan 0.000 0.547 198 E N -0.567 119.532 120.200 -0.167 0.000 2.190 198 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 198 E C 2.497 178.979 176.600 -0.196 0.000 0.978 198 E CA -0.189 56.032 56.400 -0.298 0.000 0.839 198 E CB 0.050 29.353 29.700 -0.662 0.000 0.787 198 E HN 0.260 nan 8.360 nan 0.000 0.473 199 R N 0.809 121.287 120.500 -0.036 0.000 2.092 199 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 199 R C 2.343 178.658 176.300 0.025 0.000 1.119 199 R CA 0.916 57.103 56.100 0.146 0.000 0.970 199 R CB -0.083 30.309 30.300 0.154 0.000 0.864 199 R HN 0.208 nan 8.270 nan 0.000 0.440 200 I N 0.534 121.026 120.570 -0.130 0.000 2.333 200 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 200 I C 2.040 178.010 176.117 -0.244 0.000 1.106 200 I CA 1.045 62.142 61.300 -0.338 0.000 1.411 200 I CB 0.044 37.529 38.000 -0.858 0.000 1.082 200 I HN 0.090 nan 8.210 nan 0.000 0.420 201 V N -1.332 118.502 119.914 -0.133 0.000 2.407 201 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 201 V C 2.305 178.418 176.094 0.031 0.000 1.055 201 V CA 2.250 64.567 62.300 0.028 0.000 1.049 201 V CB -1.081 30.773 31.823 0.051 0.000 0.662 201 V HN 0.458 nan 8.190 nan 0.000 0.455 202 D N 0.646 121.068 120.400 0.037 0.000 2.117 202 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 202 D C 1.996 178.337 176.300 0.067 0.000 0.982 202 D CA 1.887 55.943 54.000 0.094 0.000 0.828 202 D CB -0.155 40.784 40.800 0.232 0.000 0.967 202 D HN 0.553 nan 8.370 nan 0.000 0.464 203 I N 0.656 121.253 120.570 0.045 0.000 2.252 203 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 203 I C 2.242 178.383 176.117 0.040 0.000 1.102 203 I CA 0.456 61.781 61.300 0.041 0.000 1.385 203 I CB 0.015 38.049 38.000 0.057 0.000 1.064 203 I HN 0.065 nan 8.210 nan 0.000 0.414 204 I N 0.678 121.264 120.570 0.027 0.000 2.546 204 I HA -0.158 4.012 4.170 -0.000 0.000 0.255 204 I C 2.733 178.890 176.117 0.067 0.000 1.163 204 I CA 1.144 62.481 61.300 0.063 0.000 1.457 204 I CB -1.342 36.720 38.000 0.103 0.000 1.092 204 I HN 0.161 nan 8.210 nan 0.000 0.434 205 A N 1.206 124.061 122.820 0.058 0.000 1.873 205 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 205 A C 2.420 180.028 177.584 0.041 0.000 1.186 205 A CA 2.243 54.310 52.037 0.050 0.000 0.616 205 A CB -1.049 17.981 19.000 0.049 0.000 0.823 205 A HN 0.393 nan 8.150 nan 0.000 0.442 206 T N 0.060 114.637 114.554 0.039 0.000 2.720 206 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 206 T C 1.605 176.322 174.700 0.028 0.000 1.037 206 T CA 1.628 63.745 62.100 0.029 0.000 1.144 206 T CB -0.460 68.424 68.868 0.025 0.000 0.864 206 T HN 0.461 nan 8.240 nan 0.000 0.444 207 D N 0.970 121.391 120.400 0.036 0.000 2.087 207 D HA -0.040 4.600 4.640 -0.000 0.000 0.192 207 D C 2.068 178.387 176.300 0.033 0.000 0.993 207 D CA 0.805 54.827 54.000 0.037 0.000 0.828 207 D CB -0.416 40.415 40.800 0.052 0.000 0.968 207 D HN 0.335 nan 8.370 nan 0.000 0.448 208 I N 0.352 120.944 120.570 0.038 0.000 2.091 208 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 208 I C 1.766 177.896 176.117 0.021 0.000 1.061 208 I CA 0.841 62.159 61.300 0.030 0.000 1.317 208 I CB -0.515 37.504 38.000 0.032 0.000 1.031 208 I HN 0.183 nan 8.210 nan 0.000 0.401 209 Q N 0.000 119.813 119.800 0.021 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 209 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481