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_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACWWAGIK QEFGXXXXXX XXXXIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE DI 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.529 174.600 -0.119 0.000 1.055 57 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 57 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 58 P HA 0.074 nan 4.420 nan 0.000 0.220 58 P C 1.236 178.637 177.300 0.169 0.000 1.148 58 P CA 1.210 64.348 63.100 0.064 0.000 0.803 58 P CB -0.195 31.558 31.700 0.090 0.000 0.782 59 G N -0.590 108.286 108.800 0.126 0.000 2.985 59 G HA2 0.131 4.060 3.960 -0.052 0.000 0.209 59 G HA3 0.131 4.060 3.960 -0.052 0.000 0.209 59 G C 0.687 175.756 174.900 0.282 0.000 1.165 59 G CA -0.212 45.031 45.100 0.239 0.000 0.776 59 G HN 0.232 nan 8.290 nan 0.000 0.541 60 I N 0.384 120.988 120.570 0.058 0.000 2.395 60 I HA 0.393 4.532 4.170 -0.052 0.000 0.289 60 I C -0.645 175.409 176.117 -0.105 0.000 1.023 60 I CA -0.605 60.710 61.300 0.025 0.000 1.350 60 I CB 1.040 38.961 38.000 -0.133 0.000 1.409 60 I HN 0.013 nan 8.210 nan 0.000 0.507 61 W N 4.044 125.325 121.300 -0.033 0.000 3.031 61 W HA 0.515 5.149 4.660 -0.044 0.000 0.337 61 W C -0.657 175.842 176.519 -0.033 0.000 1.187 61 W CA -0.435 56.899 57.345 -0.020 0.000 1.166 61 W CB 1.341 30.842 29.460 0.068 0.000 1.437 61 W HN 0.282 nan 8.180 nan 0.000 0.551 62 Q N 1.832 121.745 119.800 0.189 0.000 2.330 62 Q HA 0.568 4.878 4.340 -0.052 0.000 0.269 62 Q C -1.110 174.936 176.000 0.077 0.000 1.022 62 Q CA -0.746 55.096 55.803 0.066 0.000 0.796 62 Q CB 1.977 30.697 28.738 -0.031 0.000 1.271 62 Q HN 0.182 nan 8.270 nan 0.000 0.450 63 L N 1.919 123.108 121.223 -0.056 0.000 2.342 63 L HA 0.666 4.975 4.340 -0.052 0.000 0.271 63 L C -0.705 176.033 176.870 -0.219 0.000 1.008 63 L CA -0.401 54.373 54.840 -0.109 0.000 0.818 63 L CB 1.840 43.778 42.059 -0.202 0.000 1.296 63 L HN 0.705 nan 8.230 nan 0.000 0.427 64 D N 0.205 120.623 120.400 0.030 0.000 2.653 64 D HA 0.367 4.976 4.640 -0.052 0.000 0.258 64 D C -1.700 174.728 176.300 0.214 0.000 1.252 64 D CA -0.074 54.035 54.000 0.182 0.000 0.777 64 D CB 2.143 42.977 40.800 0.057 0.000 1.339 64 D HN 0.439 nan 8.370 nan 0.000 0.422 65 C N 0.623 120.021 119.300 0.164 0.000 2.456 65 C HA 0.891 5.320 4.460 -0.052 0.000 0.325 65 C C 0.029 174.872 174.990 -0.245 0.000 1.217 65 C CA -0.253 58.732 59.018 -0.055 0.000 1.687 65 C CB 1.330 29.015 27.740 -0.092 0.000 2.270 65 C HN 0.534 nan 8.230 nan 0.000 0.499 66 T N 1.837 116.164 114.554 -0.378 0.000 2.883 66 T HA 0.575 4.894 4.350 -0.052 0.000 0.296 66 T C -1.414 172.883 174.700 -0.672 0.000 1.117 66 T CA -0.401 61.379 62.100 -0.533 0.000 1.006 66 T CB 0.874 69.609 68.868 -0.221 0.000 1.191 66 T HN 0.766 nan 8.240 nan 0.000 0.508 67 H N 1.981 121.050 119.070 -0.001 0.000 2.572 67 H HA 0.817 5.343 4.556 -0.051 0.000 0.359 67 H C -1.083 174.246 175.328 0.001 0.000 1.134 67 H CA -0.780 55.267 56.048 -0.003 0.000 1.187 67 H CB 2.004 31.763 29.762 -0.004 0.000 1.597 67 H HN 0.405 nan 8.280 nan 0.000 0.524 68 L N 0.984 122.271 121.223 0.107 0.000 2.592 68 L HA 0.153 4.462 4.340 -0.052 0.000 0.258 68 L C -0.127 176.776 176.870 0.056 0.000 0.926 68 L CA -0.050 54.827 54.840 0.063 0.000 0.885 68 L CB 1.559 43.639 42.059 0.034 0.000 1.380 68 L HN 0.866 nan 8.230 nan 0.000 0.415 69 E N 3.272 123.499 120.200 0.045 0.000 2.476 69 E HA -0.212 4.107 4.350 -0.052 0.000 0.251 69 E C 0.863 177.484 176.600 0.036 0.000 1.130 69 E CA 0.911 57.333 56.400 0.037 0.000 0.736 69 E CB -1.344 28.378 29.700 0.037 0.000 1.298 69 E HN 1.330 nan 8.360 nan 0.000 0.400 70 G N -0.046 108.775 108.800 0.036 0.000 2.249 70 G HA2 -0.369 3.560 3.960 -0.052 0.000 0.273 70 G HA3 -0.369 3.560 3.960 -0.052 0.000 0.273 70 G C 0.065 174.984 174.900 0.031 0.000 1.036 70 G CA 1.228 46.342 45.100 0.023 0.000 0.824 70 G HN 0.308 nan 8.290 nan 0.000 0.504 71 K N -1.843 118.592 120.400 0.058 0.000 2.399 71 K HA 0.776 5.065 4.320 -0.052 0.000 0.260 71 K C -0.581 176.088 176.600 0.116 0.000 1.049 71 K CA -0.831 55.495 56.287 0.064 0.000 0.890 71 K CB 2.421 34.950 32.500 0.048 0.000 1.430 71 K HN 0.122 nan 8.250 nan 0.000 0.459 72 V N 2.061 122.029 119.914 0.091 0.000 2.604 72 V HA 0.528 4.617 4.120 -0.052 0.000 0.305 72 V C -0.778 175.317 176.094 0.002 0.000 1.043 72 V CA -0.778 61.578 62.300 0.092 0.000 0.888 72 V CB 1.579 33.462 31.823 0.099 0.000 0.995 72 V HN 0.547 nan 8.190 nan 0.000 0.429 73 I N 4.938 125.474 120.570 -0.057 0.000 2.418 73 I HA 0.377 4.516 4.170 -0.052 0.000 0.287 73 I C -0.987 175.057 176.117 -0.122 0.000 1.008 73 I CA -0.736 60.522 61.300 -0.070 0.000 1.104 73 I CB 1.928 39.896 38.000 -0.054 0.000 1.264 73 I HN 0.372 nan 8.210 nan 0.000 0.438 74 L N 8.886 130.003 121.223 -0.177 0.000 2.265 74 L HA 0.508 4.817 4.340 -0.052 0.000 0.288 74 L C -0.584 176.114 176.870 -0.286 0.000 1.058 74 L CA -0.164 54.484 54.840 -0.319 0.000 0.809 74 L CB 1.128 42.794 42.059 -0.654 0.000 1.179 74 L HN 0.291 nan 8.230 nan 0.000 0.429 75 V N 5.042 124.877 119.914 -0.132 0.000 2.448 75 V HA 0.845 4.934 4.120 -0.052 0.000 0.295 75 V C 0.102 176.251 176.094 0.091 0.000 1.025 75 V CA -0.550 61.748 62.300 -0.003 0.000 0.859 75 V CB 1.231 33.044 31.823 -0.017 0.000 0.988 75 V HN 0.958 nan 8.190 nan 0.000 0.431 76 A N 4.709 127.681 122.820 0.254 0.000 2.330 76 A HA 0.901 5.190 4.320 -0.052 0.000 0.313 76 A C -0.880 176.927 177.584 0.371 0.000 1.124 76 A CA -0.540 51.721 52.037 0.373 0.000 0.774 76 A CB 1.558 20.901 19.000 0.571 0.000 1.198 76 A HN 0.751 nan 8.150 nan 0.000 0.465 77 V N 2.356 122.463 119.914 0.322 0.000 2.604 77 V HA 0.361 4.450 4.120 -0.052 0.000 0.305 77 V C 0.023 176.099 176.094 -0.030 0.000 1.043 77 V CA -0.670 61.717 62.300 0.146 0.000 0.888 77 V CB 1.728 33.547 31.823 -0.007 0.000 0.995 77 V HN 0.948 nan 8.190 nan 0.000 0.429 78 H N 3.132 121.883 119.070 -0.531 0.000 2.846 78 H HA 0.248 4.783 4.556 -0.036 0.000 0.278 78 H C 0.723 175.709 175.328 -0.570 0.000 1.117 78 H CA -0.260 55.106 56.048 -1.136 0.000 1.406 78 H CB 1.749 30.687 29.762 -1.372 0.000 1.445 78 H HN 0.562 nan 8.280 nan 0.000 0.469 79 V N 4.788 124.283 119.914 -0.698 0.000 2.546 79 V HA -0.308 3.781 4.120 -0.052 0.000 0.254 79 V C 2.467 178.294 176.094 -0.445 0.000 1.076 79 V CA 2.015 64.033 62.300 -0.471 0.000 1.087 79 V CB -0.900 30.676 31.823 -0.412 0.000 0.674 79 V HN 0.817 nan 8.190 nan 0.000 0.470 80 A N 0.294 122.716 122.820 -0.663 0.000 1.970 80 A HA -0.084 4.205 4.320 -0.052 0.000 0.216 80 A C 2.399 179.869 177.584 -0.189 0.000 1.170 80 A CA 1.764 53.571 52.037 -0.383 0.000 0.645 80 A CB -0.296 18.480 19.000 -0.374 0.000 0.816 80 A HN 0.677 nan 8.150 nan 0.000 0.447 81 S N -3.272 112.374 115.700 -0.090 0.000 2.506 81 S HA 0.420 4.859 4.470 -0.052 0.000 0.219 81 S C 1.422 175.972 174.600 -0.083 0.000 1.031 81 S CA 1.152 59.316 58.200 -0.058 0.000 0.911 81 S CB 0.211 63.391 63.200 -0.033 0.000 0.812 81 S HN 1.853 nan 8.310 nan 0.000 0.497 82 G N 0.746 109.500 108.800 -0.077 0.000 2.157 82 G HA2 -0.319 3.610 3.960 -0.052 0.000 0.248 82 G HA3 -0.319 3.610 3.960 -0.052 0.000 0.248 82 G C -0.097 174.855 174.900 0.087 0.000 0.979 82 G CA 0.179 45.262 45.100 -0.028 0.000 0.650 82 G HN 0.806 nan 8.290 nan 0.000 0.529 83 Y N 0.917 121.159 120.300 -0.097 0.000 2.597 83 Y HA 0.537 5.054 4.550 -0.056 0.000 0.336 83 Y C 0.567 176.487 175.900 0.033 0.000 1.216 83 Y CA 0.112 58.170 58.100 -0.070 0.000 1.463 83 Y CB 0.305 38.596 38.460 -0.282 0.000 1.303 83 Y HN 0.232 nan 8.280 nan 0.000 0.576 84 I N 5.362 125.594 120.570 -0.563 0.000 2.785 84 I HA 0.381 4.520 4.170 -0.052 0.000 0.302 84 I C -0.970 174.859 176.117 -0.481 0.000 1.069 84 I CA -0.969 60.110 61.300 -0.368 0.000 1.045 84 I CB 2.194 40.021 38.000 -0.288 0.000 1.236 84 I HN 0.582 nan 8.210 nan 0.000 0.429 85 E N 3.629 123.792 120.200 -0.062 0.000 2.275 85 E HA 0.753 5.072 4.350 -0.052 0.000 0.270 85 E C -1.457 175.296 176.600 0.256 0.000 0.882 85 E CA -0.761 55.694 56.400 0.092 0.000 0.758 85 E CB 2.846 32.663 29.700 0.195 0.000 1.195 85 E HN 0.679 nan 8.360 nan 0.000 0.419 86 A N 2.788 125.753 122.820 0.241 0.000 2.587 86 A HA 0.759 5.048 4.320 -0.052 0.000 0.293 86 A C -1.293 176.448 177.584 0.262 0.000 1.087 86 A CA -0.581 51.599 52.037 0.238 0.000 0.692 86 A CB 2.285 21.333 19.000 0.081 0.000 1.291 86 A HN 0.613 nan 8.150 nan 0.000 0.407 87 E N 0.216 120.528 120.200 0.187 0.000 2.378 87 E HA 0.439 4.758 4.350 -0.052 0.000 0.283 87 E C -1.912 174.725 176.600 0.062 0.000 0.979 87 E CA -0.561 55.940 56.400 0.168 0.000 0.795 87 E CB 2.096 31.988 29.700 0.321 0.000 1.221 87 E HN 0.498 nan 8.360 nan 0.000 0.428 88 V N 5.775 125.726 119.914 0.061 0.000 2.405 88 V HA 0.194 4.283 4.120 -0.052 0.000 0.264 88 V C 0.419 176.535 176.094 0.037 0.000 1.048 88 V CA -0.026 62.295 62.300 0.034 0.000 0.966 88 V CB -0.173 31.674 31.823 0.040 0.000 1.015 88 V HN 0.441 nan 8.190 nan 0.000 0.477 89 I N 5.052 125.630 120.570 0.012 0.000 2.440 89 I HA 0.460 4.599 4.170 -0.052 0.000 0.294 89 I C -1.059 175.065 176.117 0.012 0.000 0.995 89 I CA -2.155 59.156 61.300 0.019 0.000 1.306 89 I CB 1.314 39.309 38.000 -0.009 0.000 1.407 89 I HN 0.331 nan 8.210 nan 0.000 0.501 90 P HA -0.056 nan 4.420 nan 0.000 0.219 90 P C 0.221 177.519 177.300 -0.004 0.000 1.146 90 P CA 1.134 64.236 63.100 0.003 0.000 0.808 90 P CB 0.175 31.874 31.700 -0.001 0.000 0.779 91 A N -0.842 121.973 122.820 -0.009 0.000 2.582 91 A HA 0.255 4.544 4.320 -0.052 0.000 0.297 91 A C -0.533 177.031 177.584 -0.034 0.000 1.059 91 A CA -0.592 51.434 52.037 -0.018 0.000 0.705 91 A CB 0.331 19.318 19.000 -0.022 0.000 1.279 91 A HN -0.121 nan 8.150 nan 0.000 0.404 92 E N 1.880 122.055 120.200 -0.041 0.000 3.057 92 E HA 0.105 4.424 4.350 -0.052 0.000 0.314 92 E C 0.564 177.104 176.600 -0.102 0.000 1.433 92 E CA 0.522 56.872 56.400 -0.083 0.000 1.546 92 E CB -0.294 29.370 29.700 -0.059 0.000 1.224 92 E HN 0.683 nan 8.360 nan 0.000 0.483 93 T N -3.774 110.732 114.554 -0.080 0.000 2.943 93 T HA 0.381 4.700 4.350 -0.052 0.000 0.284 93 T C 1.306 175.967 174.700 -0.064 0.000 1.015 93 T CA -0.502 61.560 62.100 -0.063 0.000 1.042 93 T CB 1.866 70.713 68.868 -0.035 0.000 1.055 93 T HN 0.083 nan 8.240 nan 0.000 0.500 94 G N 0.188 108.966 108.800 -0.037 0.000 2.484 94 G HA2 -0.100 3.829 3.960 -0.052 0.000 0.218 94 G HA3 -0.100 3.829 3.960 -0.052 0.000 0.218 94 G C 1.336 176.261 174.900 0.041 0.000 1.130 94 G CA 0.750 45.851 45.100 0.001 0.000 0.784 94 G HN 0.918 nan 8.290 nan 0.000 0.543 95 Q N -0.336 119.481 119.800 0.028 0.000 2.269 95 Q HA 0.132 4.441 4.340 -0.052 0.000 0.201 95 Q C 1.827 177.876 176.000 0.081 0.000 0.946 95 Q CA 0.782 56.612 55.803 0.044 0.000 0.877 95 Q CB -0.063 28.679 28.738 0.005 0.000 0.963 95 Q HN 0.198 nan 8.270 nan 0.000 0.472 96 E N 1.031 121.270 120.200 0.065 0.000 2.158 96 E HA -0.052 4.267 4.350 -0.052 0.000 0.191 96 E C 1.871 178.576 176.600 0.177 0.000 0.982 96 E CA 1.412 57.881 56.400 0.114 0.000 0.823 96 E CB -0.020 29.710 29.700 0.050 0.000 0.766 96 E HN 0.411 nan 8.360 nan 0.000 0.468 97 T N 0.977 115.597 114.554 0.111 0.000 2.857 97 T HA -0.005 4.314 4.350 -0.052 0.000 0.266 97 T C 1.931 176.786 174.700 0.260 0.000 1.048 97 T CA 1.111 63.301 62.100 0.150 0.000 1.139 97 T CB -0.068 68.848 68.868 0.081 0.000 0.874 97 T HN 0.217 nan 8.240 nan 0.000 0.455 98 A N 0.816 123.767 122.820 0.217 0.000 1.877 98 A HA -0.109 4.180 4.320 -0.052 0.000 0.216 98 A C 2.100 179.830 177.584 0.244 0.000 1.186 98 A CA 1.459 53.624 52.037 0.214 0.000 0.620 98 A CB -1.051 18.047 19.000 0.164 0.000 0.822 98 A HN 0.518 nan 8.150 nan 0.000 0.443 99 Y N -0.638 119.730 120.300 0.113 0.000 2.128 99 Y HA -0.222 4.298 4.550 -0.051 0.000 0.284 99 Y C 2.011 177.985 175.900 0.124 0.000 1.154 99 Y CA 1.582 59.734 58.100 0.086 0.000 1.149 99 Y CB -0.793 37.710 38.460 0.072 0.000 0.976 99 Y HN 0.361 nan 8.280 nan 0.000 0.505 100 F N -0.023 119.937 119.950 0.017 0.000 2.046 100 F HA -0.244 4.250 4.527 -0.055 0.000 0.297 100 F C 2.180 177.944 175.800 -0.061 0.000 1.123 100 F CA 1.938 59.906 58.000 -0.054 0.000 1.199 100 F CB -0.874 38.155 39.000 0.049 0.000 0.972 100 F HN 0.100 nan 8.300 nan 0.000 0.474 101 L N -0.151 121.245 121.223 0.288 0.000 2.353 101 L HA -0.121 4.188 4.340 -0.052 0.000 0.220 101 L C 1.840 178.705 176.870 -0.007 0.000 1.133 101 L CA 1.145 56.062 54.840 0.130 0.000 0.798 101 L CB -0.732 41.457 42.059 0.216 0.000 0.922 101 L HN 0.332 nan 8.230 nan 0.000 0.445 102 L N -1.127 120.088 121.223 -0.014 0.000 2.162 102 L HA -0.083 4.226 4.340 -0.052 0.000 0.205 102 L C 2.379 179.177 176.870 -0.120 0.000 1.086 102 L CA 1.483 56.311 54.840 -0.019 0.000 0.778 102 L CB -0.439 41.620 42.059 0.000 0.000 0.928 102 L HN 0.154 nan 8.230 nan 0.000 0.446 103 K N -0.886 119.360 120.400 -0.257 0.000 2.026 103 K HA -0.177 4.112 4.320 -0.052 0.000 0.208 103 K C 1.961 178.399 176.600 -0.270 0.000 1.048 103 K CA 1.581 57.682 56.287 -0.309 0.000 0.929 103 K CB -0.371 31.863 32.500 -0.443 0.000 0.713 103 K HN 0.175 nan 8.250 nan 0.000 0.439 104 L N 0.416 121.448 121.223 -0.319 0.000 2.275 104 L HA -0.088 4.221 4.340 -0.052 0.000 0.215 104 L C 1.910 178.656 176.870 -0.207 0.000 1.119 104 L CA 1.213 55.880 54.840 -0.288 0.000 0.790 104 L CB -0.117 41.697 42.059 -0.409 0.000 0.919 104 L HN 0.090 nan 8.230 nan 0.000 0.443 105 A N -1.226 121.508 122.820 -0.144 0.000 2.030 105 A HA 0.234 4.523 4.320 -0.052 0.000 0.215 105 A C 2.059 179.617 177.584 -0.043 0.000 1.164 105 A CA 0.640 52.634 52.037 -0.072 0.000 0.697 105 A CB -0.738 18.260 19.000 -0.003 0.000 0.827 105 A HN 0.419 nan 8.150 nan 0.000 0.457 106 G N -0.881 107.883 108.800 -0.059 0.000 3.088 106 G HA2 0.190 4.119 3.960 -0.052 0.000 0.212 106 G HA3 0.190 4.119 3.960 -0.052 0.000 0.212 106 G C 1.222 176.040 174.900 -0.138 0.000 1.173 106 G CA 0.590 45.658 45.100 -0.054 0.000 0.779 106 G HN 0.527 nan 8.290 nan 0.000 0.540 107 R N -1.350 119.023 120.500 -0.212 0.000 2.196 107 R HA 0.244 4.553 4.340 -0.052 0.000 0.186 107 R C -0.106 175.910 176.300 -0.473 0.000 1.163 107 R CA -0.381 55.466 56.100 -0.422 0.000 1.146 107 R CB 0.282 30.259 30.300 -0.538 0.000 1.113 107 R HN 0.260 nan 8.270 nan 0.000 0.513 108 W N 1.905 123.146 121.300 -0.098 0.000 2.509 108 W HA 0.441 5.075 4.660 -0.043 0.000 0.351 108 W C -2.049 174.457 176.519 -0.021 0.000 1.107 108 W CA -2.663 54.660 57.345 -0.037 0.000 1.264 108 W CB 0.919 30.398 29.460 0.033 0.000 1.312 108 W HN 0.092 nan 8.180 nan 0.000 0.608 109 P HA 0.081 nan 4.420 nan 0.000 0.238 109 P C -0.534 176.907 177.300 0.235 0.000 1.794 109 P CA 0.016 63.239 63.100 0.205 0.000 1.088 109 P CB -0.197 31.610 31.700 0.180 0.000 1.923 110 V N 3.884 123.876 119.914 0.129 0.000 2.439 110 V HA 0.081 4.171 4.120 -0.052 0.000 0.271 110 V C 1.437 177.589 176.094 0.095 0.000 1.040 110 V CA 0.525 62.874 62.300 0.083 0.000 1.002 110 V CB 0.685 32.428 31.823 -0.134 0.000 1.000 110 V HN 0.232 nan 8.190 nan 0.000 0.477 111 K N 2.227 122.719 120.400 0.153 0.000 2.286 111 K HA 0.236 4.525 4.320 -0.052 0.000 0.203 111 K C 0.625 177.279 176.600 0.091 0.000 1.078 111 K CA 0.649 56.993 56.287 0.096 0.000 0.957 111 K CB 0.505 33.060 32.500 0.092 0.000 1.018 111 K HN 0.713 nan 8.250 nan 0.000 0.484 112 T N 0.052 114.694 114.554 0.146 0.000 2.893 112 T HA 0.607 4.926 4.350 -0.052 0.000 0.291 112 T C -1.403 173.413 174.700 0.194 0.000 1.028 112 T CA -0.696 61.481 62.100 0.128 0.000 0.995 112 T CB 2.320 71.273 68.868 0.143 0.000 1.051 112 T HN -0.273 nan 8.240 nan 0.000 0.470 113 V N 3.085 123.059 119.914 0.101 0.000 2.686 113 V HA 0.406 4.495 4.120 -0.052 0.000 0.306 113 V C -0.854 175.211 176.094 -0.047 0.000 1.065 113 V CA -0.838 61.521 62.300 0.100 0.000 0.894 113 V CB 1.835 33.663 31.823 0.009 0.000 1.004 113 V HN 0.888 nan 8.190 nan 0.000 0.424 114 H N 2.860 121.840 119.070 -0.150 0.000 2.457 114 H HA 0.748 5.284 4.556 -0.034 0.000 0.335 114 H C -0.106 175.044 175.328 -0.297 0.000 1.115 114 H CA -0.189 55.726 56.048 -0.222 0.000 1.219 114 H CB 2.424 32.108 29.762 -0.131 0.000 1.471 114 H HN 0.790 nan 8.280 nan 0.000 0.491 115 T N -0.470 113.916 114.554 -0.281 0.000 2.762 115 T HA 0.185 4.504 4.350 -0.052 0.000 0.301 115 T C -0.612 174.058 174.700 -0.051 0.000 1.299 115 T CA -1.109 60.786 62.100 -0.341 0.000 1.005 115 T CB 1.845 70.234 68.868 -0.798 0.000 1.377 115 T HN 0.568 nan 8.240 nan 0.000 0.504 116 D N -0.084 120.359 120.400 0.072 0.000 2.478 116 D HA 0.251 4.860 4.640 -0.052 0.000 0.274 116 D C 0.309 176.834 176.300 0.376 0.000 1.234 116 D CA -0.831 53.301 54.000 0.221 0.000 1.069 116 D CB -0.151 40.770 40.800 0.202 0.000 1.113 116 D HN 0.702 nan 8.370 nan 0.000 0.571 117 N N -1.469 117.394 118.700 0.272 0.000 2.362 117 N HA 0.224 4.933 4.740 -0.052 0.000 0.211 117 N C 0.335 175.961 175.510 0.193 0.000 1.170 117 N CA -0.340 52.828 53.050 0.197 0.000 0.828 117 N CB 0.301 38.826 38.487 0.064 0.000 1.034 117 N HN 0.490 nan 8.380 nan 0.000 0.475 118 G N 0.203 109.181 108.800 0.295 0.000 2.353 118 G HA2 -0.022 3.907 3.960 -0.052 0.000 0.239 118 G HA3 -0.022 3.907 3.960 -0.052 0.000 0.239 118 G C 0.995 175.960 174.900 0.109 0.000 1.295 118 G CA -0.463 44.748 45.100 0.186 0.000 0.884 118 G HN 0.185 nan 8.290 nan 0.000 0.537 119 S N 2.628 118.341 115.700 0.022 0.000 2.378 119 S HA -0.319 4.120 4.470 -0.052 0.000 0.229 119 S C 2.271 176.855 174.600 -0.026 0.000 1.052 119 S CA 1.610 59.809 58.200 -0.002 0.000 1.084 119 S CB -0.450 62.735 63.200 -0.025 0.000 0.950 119 S HN 0.891 nan 8.310 nan 0.000 0.440 120 N N 1.429 120.039 118.700 -0.151 0.000 2.289 120 N HA -0.132 4.577 4.740 -0.052 0.000 0.184 120 N C 1.215 176.653 175.510 -0.120 0.000 1.016 120 N CA 1.327 54.247 53.050 -0.217 0.000 0.872 120 N CB -0.594 37.644 38.487 -0.415 0.000 0.973 120 N HN 0.462 nan 8.380 nan 0.000 0.433 121 F N 1.452 121.466 119.950 0.106 0.000 2.473 121 F HA 0.115 4.617 4.527 -0.042 0.000 0.294 121 F C 2.301 178.250 175.800 0.249 0.000 1.103 121 F CA 0.977 59.075 58.000 0.163 0.000 1.442 121 F CB -0.711 38.398 39.000 0.182 0.000 1.097 121 F HN 0.154 nan 8.300 nan 0.000 0.547 122 T N -2.450 112.313 114.554 0.348 0.000 3.206 122 T HA 0.168 4.487 4.350 -0.052 0.000 0.253 122 T C 0.720 175.499 174.700 0.132 0.000 1.042 122 T CA 0.027 62.260 62.100 0.221 0.000 0.931 122 T CB -0.869 68.020 68.868 0.035 0.000 1.029 122 T HN 0.096 nan 8.240 nan 0.000 0.564 123 S N 0.232 116.014 115.700 0.137 0.000 2.614 123 S HA 0.240 4.679 4.470 -0.052 0.000 0.265 123 S C 1.188 175.845 174.600 0.095 0.000 1.303 123 S CA -0.367 57.883 58.200 0.083 0.000 1.000 123 S CB 1.039 64.275 63.200 0.059 0.000 0.935 123 S HN 0.177 nan 8.310 nan 0.000 0.551 124 T N 1.512 116.102 114.554 0.060 0.000 2.985 124 T HA -0.030 4.289 4.350 -0.052 0.000 0.266 124 T C 2.059 176.799 174.700 0.066 0.000 1.076 124 T CA 1.540 63.672 62.100 0.053 0.000 1.135 124 T CB -0.825 68.055 68.868 0.019 0.000 0.890 124 T HN 0.942 nan 8.240 nan 0.000 0.480 125 T N 0.769 115.362 114.554 0.064 0.000 2.708 125 T HA -0.081 4.238 4.350 -0.052 0.000 0.266 125 T C 2.034 176.802 174.700 0.113 0.000 1.037 125 T CA 1.024 63.167 62.100 0.072 0.000 1.146 125 T CB -0.917 67.987 68.868 0.059 0.000 0.865 125 T HN 0.191 nan 8.240 nan 0.000 0.435 126 V N 1.763 121.759 119.914 0.136 0.000 2.427 126 V HA -0.089 4.000 4.120 -0.052 0.000 0.248 126 V C 2.780 178.988 176.094 0.190 0.000 1.051 126 V CA 1.884 64.293 62.300 0.180 0.000 1.048 126 V CB -0.687 31.270 31.823 0.224 0.000 0.666 126 V HN 0.475 nan 8.190 nan 0.000 0.456 127 K N 0.472 120.977 120.400 0.176 0.000 2.057 127 K HA -0.145 4.144 4.320 -0.052 0.000 0.207 127 K C 2.154 178.875 176.600 0.202 0.000 1.049 127 K CA 1.572 57.969 56.287 0.183 0.000 0.931 127 K CB -0.399 32.182 32.500 0.135 0.000 0.714 127 K HN 0.421 nan 8.250 nan 0.000 0.440 128 A N 0.581 123.496 122.820 0.159 0.000 1.930 128 A HA -0.054 4.235 4.320 -0.052 0.000 0.217 128 A C 2.282 180.046 177.584 0.300 0.000 1.175 128 A CA 1.760 53.907 52.037 0.183 0.000 0.627 128 A CB -0.773 18.289 19.000 0.104 0.000 0.815 128 A HN 0.451 nan 8.150 nan 0.000 0.443 129 A N -1.143 121.826 122.820 0.249 0.000 1.929 129 A HA -0.111 4.178 4.320 -0.052 0.000 0.216 129 A C 2.243 180.021 177.584 0.323 0.000 1.176 129 A CA 1.519 53.723 52.037 0.279 0.000 0.628 129 A CB -1.158 17.962 19.000 0.200 0.000 0.816 129 A HN 0.577 nan 8.150 nan 0.000 0.444 130 C N -1.852 117.610 119.300 0.271 0.000 2.435 130 C HA -0.109 4.320 4.460 -0.052 0.000 0.279 130 C C 2.383 177.527 174.990 0.256 0.000 1.321 130 C CA 0.533 59.686 59.018 0.225 0.000 1.752 130 C CB -1.384 26.468 27.740 0.188 0.000 1.959 130 C HN 0.842 nan 8.230 nan 0.000 0.500 131 W N -0.362 121.017 121.300 0.130 0.000 2.409 131 W HA -0.119 4.509 4.660 -0.053 0.000 0.299 131 W C 2.361 178.943 176.519 0.105 0.000 1.203 131 W CA 1.076 58.482 57.345 0.102 0.000 1.298 131 W CB -0.906 28.619 29.460 0.109 0.000 1.127 131 W HN 0.533 nan 8.180 nan 0.000 0.528 132 W N 1.656 123.119 121.300 0.272 0.000 2.388 132 W HA -0.066 4.563 4.660 -0.053 0.000 0.294 132 W C 2.393 178.924 176.519 0.020 0.000 1.212 132 W CA 3.325 60.753 57.345 0.140 0.000 1.271 132 W CB -0.504 29.054 29.460 0.164 0.000 1.126 132 W HN -0.082 nan 8.180 nan 0.000 0.535 133 A N -0.403 122.525 122.820 0.179 0.000 2.132 133 A HA 0.375 4.664 4.320 -0.052 0.000 0.213 133 A C 1.640 179.154 177.584 -0.118 0.000 1.154 133 A CA 0.985 53.037 52.037 0.024 0.000 0.753 133 A CB -0.886 18.233 19.000 0.198 0.000 0.826 133 A HN 0.819 nan 8.150 nan 0.000 0.469 134 G N -0.696 108.028 108.800 -0.125 0.000 2.203 134 G HA2 -0.178 3.751 3.960 -0.052 0.000 0.231 134 G HA3 -0.178 3.751 3.960 -0.052 0.000 0.231 134 G C -0.155 174.709 174.900 -0.061 0.000 1.058 134 G CA 0.183 45.190 45.100 -0.155 0.000 0.781 134 G HN 0.414 nan 8.290 nan 0.000 0.496 135 I N 0.346 120.917 120.570 0.001 0.000 2.359 135 I HA 0.391 4.530 4.170 -0.052 0.000 0.294 135 I C 0.590 176.727 176.117 0.034 0.000 0.987 135 I CA -0.841 60.475 61.300 0.027 0.000 1.225 135 I CB 1.684 39.713 38.000 0.049 0.000 1.366 135 I HN 0.197 nan 8.210 nan 0.000 0.466 136 K N 7.066 127.477 120.400 0.018 0.000 2.248 136 K HA 0.336 4.625 4.320 -0.052 0.000 0.281 136 K C -0.654 175.921 176.600 -0.043 0.000 1.054 136 K CA -0.490 55.802 56.287 0.008 0.000 0.903 136 K CB 0.965 33.466 32.500 0.002 0.000 1.077 136 K HN 0.556 nan 8.250 nan 0.000 0.474 137 Q N 2.734 122.500 119.800 -0.056 0.000 2.243 137 Q HA 0.154 4.463 4.340 -0.052 0.000 0.252 137 Q C -1.157 174.620 176.000 -0.372 0.000 0.909 137 Q CA -0.315 55.351 55.803 -0.229 0.000 0.922 137 Q CB 1.590 30.238 28.738 -0.150 0.000 1.215 137 Q HN 0.629 nan 8.270 nan 0.000 0.427 138 E N 1.548 121.336 120.200 -0.687 0.000 2.317 138 E HA 0.539 4.859 4.350 -0.052 0.000 0.270 138 E C -1.616 174.470 176.600 -0.856 0.000 0.885 138 E CA -0.426 55.590 56.400 -0.640 0.000 0.760 138 E CB 1.279 30.467 29.700 -0.854 0.000 1.227 138 E HN 0.312 nan 8.360 nan 0.000 0.434 139 F N 0.648 120.524 119.950 -0.124 0.000 2.603 139 F HA 0.913 5.410 4.527 -0.049 0.000 0.317 139 F C 0.645 176.435 175.800 -0.017 0.000 1.066 139 F CA -0.344 57.625 58.000 -0.051 0.000 0.941 139 F CB 2.567 41.560 39.000 -0.011 0.000 1.291 139 F HN 0.556 nan 8.300 nan 0.000 0.472 152 E N 1.577 121.759 120.200 -0.030 0.000 2.171 152 E HA -0.238 4.081 4.350 -0.052 0.000 0.197 152 E C 1.771 178.355 176.600 -0.026 0.000 0.997 152 E CA 2.455 58.843 56.400 -0.020 0.000 0.810 152 E CB -0.026 29.668 29.700 -0.010 0.000 0.738 152 E HN 0.698 nan 8.360 nan 0.000 0.467 153 S N -0.550 115.131 115.700 -0.031 0.000 2.395 153 S HA -0.100 4.339 4.470 -0.052 0.000 0.225 153 S C 1.898 176.471 174.600 -0.045 0.000 1.027 153 S CA 0.845 59.026 58.200 -0.031 0.000 0.965 153 S CB -0.199 62.985 63.200 -0.027 0.000 0.812 153 S HN 0.159 nan 8.310 nan 0.000 0.482 154 M N 2.829 122.392 119.600 -0.061 0.000 2.279 154 M HA 0.124 4.573 4.480 -0.052 0.000 0.264 154 M C 1.274 177.511 176.300 -0.105 0.000 1.062 154 M CA 0.815 56.056 55.300 -0.100 0.000 1.099 154 M CB -1.149 31.387 32.600 -0.108 0.000 1.394 154 M HN 0.250 nan 8.290 nan 0.000 0.426 155 N N -0.742 117.915 118.700 -0.071 0.000 2.416 155 N HA -0.067 4.642 4.740 -0.052 0.000 0.177 155 N C 1.558 177.037 175.510 -0.053 0.000 1.036 155 N CA 0.678 53.689 53.050 -0.065 0.000 0.901 155 N CB -0.046 38.410 38.487 -0.052 0.000 0.976 155 N HN 0.425 nan 8.380 nan 0.000 0.444 156 K N 0.865 121.239 120.400 -0.044 0.000 2.067 156 K HA -0.057 4.232 4.320 -0.052 0.000 0.203 156 K C 1.735 178.318 176.600 -0.028 0.000 1.048 156 K CA 0.819 57.089 56.287 -0.028 0.000 0.954 156 K CB 0.174 32.663 32.500 -0.019 0.000 0.737 156 K HN -0.093 nan 8.250 nan 0.000 0.444 157 E N 1.156 121.333 120.200 -0.038 0.000 2.072 157 E HA -0.145 4.174 4.350 -0.052 0.000 0.191 157 E C 1.884 178.460 176.600 -0.040 0.000 0.985 157 E CA 0.851 57.236 56.400 -0.026 0.000 0.801 157 E CB -0.218 29.471 29.700 -0.018 0.000 0.750 157 E HN 0.271 nan 8.360 nan 0.000 0.452 158 L N 0.229 121.398 121.223 -0.090 0.000 2.042 158 L HA -0.211 4.098 4.340 -0.052 0.000 0.210 158 L C 1.936 178.784 176.870 -0.037 0.000 1.076 158 L CA 1.687 56.471 54.840 -0.092 0.000 0.749 158 L CB -0.149 41.835 42.059 -0.126 0.000 0.893 158 L HN 0.131 nan 8.230 nan 0.000 0.432 159 K N -0.559 119.823 120.400 -0.030 0.000 2.365 159 K HA -0.160 4.129 4.320 -0.052 0.000 0.199 159 K C 2.053 178.653 176.600 0.001 0.000 1.045 159 K CA 0.588 56.868 56.287 -0.012 0.000 0.962 159 K CB 0.112 32.605 32.500 -0.012 0.000 0.759 159 K HN 0.202 nan 8.250 nan 0.000 0.469 160 K N 0.967 121.368 120.400 0.001 0.000 2.044 160 K HA -0.036 4.253 4.320 -0.052 0.000 0.204 160 K C 1.815 178.427 176.600 0.021 0.000 1.049 160 K CA 1.047 57.341 56.287 0.011 0.000 0.945 160 K CB 0.070 32.577 32.500 0.012 0.000 0.724 160 K HN 0.055 nan 8.250 nan 0.000 0.440 161 I N 1.114 121.700 120.570 0.026 0.000 2.439 161 I HA -0.218 3.921 4.170 -0.052 0.000 0.251 161 I C 2.188 178.329 176.117 0.040 0.000 1.139 161 I CA 0.702 62.027 61.300 0.043 0.000 1.438 161 I CB -0.057 37.981 38.000 0.063 0.000 1.085 161 I HN 0.141 nan 8.210 nan 0.000 0.427 162 I N 0.710 121.298 120.570 0.029 0.000 2.286 162 I HA -0.227 3.912 4.170 -0.052 0.000 0.248 162 I C 2.457 178.590 176.117 0.027 0.000 1.115 162 I CA 1.669 62.986 61.300 0.029 0.000 1.392 162 I CB -0.537 37.475 38.000 0.020 0.000 1.065 162 I HN 0.252 nan 8.210 nan 0.000 0.418 163 G N -0.704 108.110 108.800 0.023 0.000 2.650 163 G HA2 -0.140 3.789 3.960 -0.052 0.000 0.214 163 G HA3 -0.140 3.789 3.960 -0.052 0.000 0.214 163 G C 1.479 176.392 174.900 0.022 0.000 1.136 163 G CA 0.064 45.176 45.100 0.021 0.000 0.789 163 G HN 0.397 nan 8.290 nan 0.000 0.536 164 Q N -0.526 119.291 119.800 0.028 0.000 2.354 164 Q HA 0.100 4.409 4.340 -0.052 0.000 0.203 164 Q C 2.063 178.081 176.000 0.031 0.000 0.933 164 Q CA 0.930 56.751 55.803 0.030 0.000 0.901 164 Q CB 0.485 29.245 28.738 0.037 0.000 1.007 164 Q HN 0.502 nan 8.270 nan 0.000 0.495 165 V N -3.116 116.818 119.914 0.033 0.000 3.253 165 V HA 0.309 4.398 4.120 -0.052 0.000 0.320 165 V C 1.438 177.545 176.094 0.022 0.000 1.442 165 V CA -0.249 62.070 62.300 0.031 0.000 1.097 165 V CB 0.516 32.365 31.823 0.043 0.000 1.008 165 V HN -0.008 nan 8.190 nan 0.000 0.463 166 R N 3.533 124.045 120.500 0.020 0.000 2.081 166 R HA -0.143 4.166 4.340 -0.052 0.000 0.235 166 R C 1.701 178.005 176.300 0.005 0.000 1.131 166 R CA 2.531 58.640 56.100 0.015 0.000 0.960 166 R CB -0.766 29.544 30.300 0.016 0.000 0.856 166 R HN 0.763 nan 8.270 nan 0.000 0.436 167 D N -0.304 120.099 120.400 0.004 0.000 2.310 167 D HA -0.160 4.449 4.640 -0.052 0.000 0.212 167 D C 0.843 177.138 176.300 -0.009 0.000 0.965 167 D CA 0.851 54.849 54.000 -0.004 0.000 0.879 167 D CB -0.465 40.335 40.800 -0.000 0.000 0.921 167 D HN 0.421 nan 8.370 nan 0.000 0.510 168 Q N -0.113 119.684 119.800 -0.004 0.000 2.373 168 Q HA 0.426 4.735 4.340 -0.052 0.000 0.206 168 Q C -0.117 175.872 176.000 -0.017 0.000 0.942 168 Q CA 0.210 56.007 55.803 -0.009 0.000 0.953 168 Q CB 0.330 29.066 28.738 -0.003 0.000 1.022 168 Q HN 0.386 nan 8.270 nan 0.000 0.502 169 A N -0.168 122.638 122.820 -0.024 0.000 2.589 169 A HA 0.226 4.515 4.320 -0.052 0.000 0.296 169 A C -0.100 177.438 177.584 -0.076 0.000 1.062 169 A CA -0.653 51.360 52.037 -0.040 0.000 0.686 169 A CB 1.347 20.341 19.000 -0.009 0.000 1.282 169 A HN 0.134 nan 8.150 nan 0.000 0.404 170 E N 0.545 120.645 120.200 -0.167 0.000 2.042 170 E HA -0.057 4.262 4.350 -0.052 0.000 0.189 170 E C -0.166 176.290 176.600 -0.239 0.000 0.974 170 E CA 0.413 56.650 56.400 -0.271 0.000 0.806 170 E CB -0.103 29.299 29.700 -0.496 0.000 0.769 170 E HN 0.765 nan 8.360 nan 0.000 0.451 171 H N 0.801 119.877 119.070 0.010 0.000 2.582 171 H HA 0.021 4.546 4.556 -0.052 0.000 0.345 171 H C 1.023 176.361 175.328 0.016 0.000 1.104 171 H CA -0.229 55.827 56.048 0.013 0.000 1.390 171 H CB 1.817 31.587 29.762 0.014 0.000 1.461 171 H HN 0.182 nan 8.280 nan 0.000 0.551 172 L N 3.713 125.023 121.223 0.144 0.000 2.093 172 L HA -0.161 4.148 4.340 -0.052 0.000 0.208 172 L C 2.248 179.168 176.870 0.083 0.000 1.085 172 L CA 1.623 56.515 54.840 0.086 0.000 0.755 172 L CB -0.454 41.646 42.059 0.068 0.000 0.904 172 L HN 0.640 nan 8.230 nan 0.000 0.435 173 K N -1.994 118.461 120.400 0.093 0.000 2.103 173 K HA -0.144 4.145 4.320 -0.052 0.000 0.207 173 K C 1.651 178.298 176.600 0.078 0.000 1.048 173 K CA 2.034 58.366 56.287 0.075 0.000 0.930 173 K CB -1.085 31.449 32.500 0.056 0.000 0.716 173 K HN 0.262 nan 8.250 nan 0.000 0.444 174 T N 0.780 115.390 114.554 0.094 0.000 2.812 174 T HA 0.020 4.339 4.350 -0.052 0.000 0.264 174 T C 2.132 176.865 174.700 0.054 0.000 1.042 174 T CA 1.147 63.291 62.100 0.073 0.000 1.140 174 T CB -0.302 68.615 68.868 0.082 0.000 0.870 174 T HN 0.464 nan 8.240 nan 0.000 0.445 175 A N 0.973 123.826 122.820 0.054 0.000 1.972 175 A HA -0.014 4.275 4.320 -0.052 0.000 0.219 175 A C 2.527 180.142 177.584 0.051 0.000 1.169 175 A CA 1.049 53.113 52.037 0.044 0.000 0.635 175 A CB -0.920 18.103 19.000 0.038 0.000 0.810 175 A HN 0.350 nan 8.150 nan 0.000 0.446 176 V N -0.091 119.856 119.914 0.055 0.000 2.427 176 V HA -0.219 3.871 4.120 -0.052 0.000 0.248 176 V C 2.642 178.779 176.094 0.070 0.000 1.051 176 V CA 1.953 64.286 62.300 0.055 0.000 1.048 176 V CB -0.581 31.274 31.823 0.054 0.000 0.666 176 V HN 0.531 nan 8.190 nan 0.000 0.456 177 Q N -1.148 118.699 119.800 0.078 0.000 2.245 177 Q HA 0.022 4.331 4.340 -0.052 0.000 0.201 177 Q C 2.105 178.176 176.000 0.118 0.000 0.955 177 Q CA 1.266 57.128 55.803 0.097 0.000 0.870 177 Q CB -0.306 28.483 28.738 0.086 0.000 0.945 177 Q HN 0.576 nan 8.270 nan 0.000 0.461 178 M N -0.220 119.428 119.600 0.081 0.000 2.175 178 M HA -0.081 4.368 4.480 -0.052 0.000 0.264 178 M C 2.106 178.503 176.300 0.161 0.000 1.063 178 M CA 1.478 56.823 55.300 0.075 0.000 1.119 178 M CB -0.210 32.407 32.600 0.027 0.000 1.377 178 M HN 0.157 nan 8.290 nan 0.000 0.415 179 A N -0.519 122.372 122.820 0.120 0.000 1.930 179 A HA -0.065 4.224 4.320 -0.052 0.000 0.217 179 A C 2.168 179.831 177.584 0.133 0.000 1.175 179 A CA 1.258 53.364 52.037 0.116 0.000 0.627 179 A CB -0.787 18.254 19.000 0.068 0.000 0.815 179 A HN 0.288 nan 8.150 nan 0.000 0.443 180 V N -1.222 118.765 119.914 0.121 0.000 2.453 180 V HA -0.195 3.894 4.120 -0.052 0.000 0.247 180 V C 2.223 178.374 176.094 0.095 0.000 1.048 180 V CA 1.880 64.233 62.300 0.087 0.000 1.049 180 V CB -0.913 30.945 31.823 0.058 0.000 0.672 180 V HN 0.650 nan 8.190 nan 0.000 0.457 181 F N 0.613 120.563 119.950 0.001 0.000 2.102 181 F HA -0.192 4.305 4.527 -0.051 0.000 0.298 181 F C 2.154 177.952 175.800 -0.003 0.000 1.105 181 F CA 1.777 59.773 58.000 -0.005 0.000 1.239 181 F CB -0.179 38.884 39.000 0.105 0.000 0.991 181 F HN 0.031 nan 8.300 nan 0.000 0.474 182 I N -0.189 120.561 120.570 0.300 0.000 2.179 182 I HA -0.353 3.786 4.170 -0.052 0.000 0.242 182 I C 2.522 178.657 176.117 0.029 0.000 1.088 182 I CA 2.066 63.478 61.300 0.186 0.000 1.357 182 I CB -0.886 37.235 38.000 0.203 0.000 1.051 182 I HN 0.295 nan 8.210 nan 0.000 0.409 183 H N 1.238 120.285 119.070 -0.038 0.000 2.421 183 H HA -0.126 4.398 4.556 -0.054 0.000 0.298 183 H C 1.846 177.087 175.328 -0.144 0.000 1.087 183 H CA 1.856 57.856 56.048 -0.079 0.000 1.330 183 H CB 0.009 29.723 29.762 -0.080 0.000 1.388 183 H HN 0.195 nan 8.280 nan 0.000 0.526 184 N N -0.734 117.727 118.700 -0.398 0.000 2.424 184 N HA -0.056 4.653 4.740 -0.052 0.000 0.178 184 N C 0.721 175.973 175.510 -0.430 0.000 1.060 184 N CA 0.743 53.504 53.050 -0.480 0.000 0.901 184 N CB 0.150 38.357 38.487 -0.466 0.000 0.979 184 N HN 0.537 nan 8.380 nan 0.000 0.451 185 H N -0.490 118.412 119.070 -0.280 0.000 2.874 185 H HA 0.192 4.718 4.556 -0.050 0.000 0.264 185 H C 0.235 175.454 175.328 -0.182 0.000 1.007 185 H CA -0.125 55.756 56.048 -0.278 0.000 1.207 185 H CB 0.499 29.949 29.762 -0.519 0.000 1.487 185 H HN 0.099 nan 8.280 nan 0.000 0.505 186 K N 2.387 122.752 120.400 -0.059 0.000 2.472 186 K HA -0.016 4.273 4.320 -0.052 0.000 0.280 186 K C 0.469 177.050 176.600 -0.033 0.000 1.028 186 K CA -0.250 56.018 56.287 -0.032 0.000 1.045 186 K CB 0.889 33.364 32.500 -0.043 0.000 0.902 186 K HN 0.067 nan 8.250 nan 0.000 0.478 187 R N 3.895 124.395 120.500 0.000 0.000 2.489 187 R HA 0.030 4.339 4.340 -0.052 0.000 0.287 187 R C -0.582 175.735 176.300 0.029 0.000 1.053 187 R CA 0.221 56.332 56.100 0.018 0.000 1.036 187 R CB 0.506 30.822 30.300 0.026 0.000 0.966 187 R HN 0.505 nan 8.270 nan 0.000 0.432 188 K N 1.995 122.434 120.400 0.066 0.000 2.267 188 K HA 0.306 4.595 4.320 -0.052 0.000 0.246 188 K C 0.427 177.128 176.600 0.169 0.000 0.954 188 K CA -0.056 56.297 56.287 0.111 0.000 0.824 188 K CB 1.929 34.495 32.500 0.110 0.000 1.167 188 K HN 0.829 nan 8.250 nan 0.000 0.431 189 G N 0.287 109.163 108.800 0.128 0.000 2.184 189 G HA2 -0.315 3.614 3.960 -0.052 0.000 0.264 189 G HA3 -0.315 3.614 3.960 -0.052 0.000 0.264 189 G C 0.750 175.664 174.900 0.023 0.000 0.975 189 G CA 0.950 46.086 45.100 0.060 0.000 0.642 189 G HN 1.221 nan 8.290 nan 0.000 0.536 190 G N -0.986 107.834 108.800 0.033 0.000 2.153 190 G HA2 -0.100 3.829 3.960 -0.052 0.000 0.252 190 G HA3 -0.100 3.829 3.960 -0.052 0.000 0.252 190 G C 0.238 175.146 174.900 0.012 0.000 0.994 190 G CA 0.894 46.005 45.100 0.018 0.000 0.698 190 G HN 1.922 nan 8.290 nan 0.000 0.521 191 I N -0.361 120.220 120.570 0.020 0.000 2.710 191 I HA 0.577 4.716 4.170 -0.052 0.000 0.290 191 I C 0.831 176.968 176.117 0.034 0.000 1.318 191 I CA -0.363 60.944 61.300 0.012 0.000 1.045 191 I CB 1.210 39.202 38.000 -0.014 0.000 1.307 191 I HN 0.287 nan 8.210 nan 0.000 0.424 192 G N 3.520 112.337 108.800 0.028 0.000 2.680 192 G HA2 0.342 4.271 3.960 -0.052 0.000 0.274 192 G HA3 0.342 4.271 3.960 -0.052 0.000 0.274 192 G C 0.954 175.890 174.900 0.061 0.000 1.292 192 G CA 0.397 45.520 45.100 0.039 0.000 1.007 192 G HN 1.698 nan 8.290 nan 0.000 0.578 193 G N -2.159 106.679 108.800 0.063 0.000 2.175 193 G HA2 -0.304 3.625 3.960 -0.052 0.000 0.265 193 G HA3 -0.304 3.625 3.960 -0.052 0.000 0.265 193 G C 0.524 175.526 174.900 0.169 0.000 0.979 193 G CA 1.399 46.548 45.100 0.082 0.000 0.663 193 G HN 1.166 nan 8.290 nan 0.000 0.533 194 Y N 1.461 121.749 120.300 -0.019 0.000 2.719 194 Y HA 0.503 5.021 4.550 -0.053 0.000 0.251 194 Y C 1.094 176.972 175.900 -0.036 0.000 1.159 194 Y CA -0.399 57.685 58.100 -0.026 0.000 1.166 194 Y CB 0.139 38.584 38.460 -0.025 0.000 1.219 194 Y HN 0.515 nan 8.280 nan 0.000 0.551 195 S N -0.110 115.559 115.700 -0.051 0.000 2.565 195 S HA 0.475 4.914 4.470 -0.052 0.000 0.274 195 S C 1.620 176.108 174.600 -0.187 0.000 1.309 195 S CA -0.048 58.078 58.200 -0.124 0.000 1.043 195 S CB 1.677 64.853 63.200 -0.041 0.000 0.939 195 S HN 0.442 nan 8.310 nan 0.000 0.504 196 A N 3.885 126.547 122.820 -0.264 0.000 1.954 196 A HA -0.088 4.201 4.320 -0.052 0.000 0.222 196 A C 2.175 179.715 177.584 -0.074 0.000 1.199 196 A CA 2.284 54.189 52.037 -0.220 0.000 0.657 196 A CB -1.839 16.974 19.000 -0.310 0.000 0.823 196 A HN 1.294 nan 8.150 nan 0.000 0.463 197 G N -1.481 107.306 108.800 -0.023 0.000 2.448 197 G HA2 -0.091 3.838 3.960 -0.052 0.000 0.218 197 G HA3 -0.091 3.838 3.960 -0.052 0.000 0.218 197 G C 1.426 176.347 174.900 0.035 0.000 1.135 197 G CA 0.979 46.136 45.100 0.096 0.000 0.784 197 G HN 0.663 nan 8.290 nan 0.000 0.543 198 E N -0.150 120.054 120.200 0.007 0.000 2.076 198 E HA 0.052 4.371 4.350 -0.052 0.000 0.190 198 E C 2.755 179.337 176.600 -0.031 0.000 0.979 198 E CA 0.105 56.510 56.400 0.008 0.000 0.807 198 E CB 0.023 29.736 29.700 0.021 0.000 0.761 198 E HN 0.221 nan 8.360 nan 0.000 0.454 199 R N 0.533 120.986 120.500 -0.079 0.000 2.083 199 R HA -0.132 4.177 4.340 -0.052 0.000 0.237 199 R C 2.520 178.738 176.300 -0.136 0.000 1.137 199 R CA 1.155 57.196 56.100 -0.098 0.000 0.951 199 R CB -0.484 29.711 30.300 -0.174 0.000 0.851 199 R HN 0.273 nan 8.270 nan 0.000 0.434 200 I N 0.709 121.136 120.570 -0.238 0.000 2.226 200 I HA -0.244 3.895 4.170 -0.052 0.000 0.245 200 I C 1.952 177.871 176.117 -0.331 0.000 1.100 200 I CA 1.250 62.275 61.300 -0.459 0.000 1.374 200 I CB 0.038 37.458 38.000 -0.967 0.000 1.057 200 I HN -0.069 nan 8.210 nan 0.000 0.413 201 V N 0.855 120.667 119.914 -0.170 0.000 2.594 201 V HA -0.293 3.797 4.120 -0.052 0.000 0.253 201 V C 2.156 178.250 176.094 -0.001 0.000 1.069 201 V CA 2.165 64.468 62.300 0.004 0.000 1.082 201 V CB -0.789 31.077 31.823 0.072 0.000 0.680 201 V HN 0.538 nan 8.190 nan 0.000 0.469 202 D N -0.292 120.092 120.400 -0.027 0.000 2.162 202 D HA -0.039 4.570 4.640 -0.052 0.000 0.205 202 D C 2.099 178.393 176.300 -0.010 0.000 0.964 202 D CA 0.931 54.927 54.000 -0.006 0.000 0.847 202 D CB 0.215 41.017 40.800 0.004 0.000 0.988 202 D HN 0.400 nan 8.370 nan 0.000 0.480 203 I N 1.238 121.788 120.570 -0.034 0.000 2.286 203 I HA -0.253 3.886 4.170 -0.052 0.000 0.248 203 I C 2.214 178.328 176.117 -0.006 0.000 1.115 203 I CA 0.507 61.796 61.300 -0.019 0.000 1.392 203 I CB 0.044 38.034 38.000 -0.016 0.000 1.065 203 I HN 0.089 nan 8.210 nan 0.000 0.418 204 I N 0.653 121.211 120.570 -0.019 0.000 2.233 204 I HA -0.172 3.967 4.170 -0.052 0.000 0.243 204 I C 2.791 178.935 176.117 0.044 0.000 1.093 204 I CA 1.517 62.836 61.300 0.032 0.000 1.380 204 I CB -1.705 36.345 38.000 0.084 0.000 1.067 204 I HN 0.144 nan 8.210 nan 0.000 0.413 205 A N 0.403 123.245 122.820 0.037 0.000 1.902 205 A HA -0.173 4.116 4.320 -0.052 0.000 0.217 205 A C 2.304 179.901 177.584 0.021 0.000 1.181 205 A CA 2.206 54.261 52.037 0.031 0.000 0.623 205 A CB -1.126 17.890 19.000 0.027 0.000 0.818 205 A HN 0.419 nan 8.150 nan 0.000 0.443 206 T N -0.567 113.996 114.554 0.016 0.000 3.051 206 T HA -0.055 4.264 4.350 -0.052 0.000 0.269 206 T C 1.318 176.026 174.700 0.013 0.000 1.127 206 T CA 1.484 63.591 62.100 0.012 0.000 1.107 206 T CB -0.197 68.676 68.868 0.009 0.000 0.898 206 T HN 0.586 nan 8.240 nan 0.000 0.517 207 D N 0.556 120.968 120.400 0.020 0.000 2.338 207 D HA 0.133 4.742 4.640 -0.052 0.000 0.224 207 D C 1.088 177.402 176.300 0.023 0.000 0.967 207 D CA -0.142 53.871 54.000 0.023 0.000 0.896 207 D CB 0.038 40.858 40.800 0.033 0.000 1.028 207 D HN 0.501 nan 8.370 nan 0.000 0.493 208 I N 0.000 120.586 120.570 0.027 0.000 2.984 208 I HA 0.000 4.139 4.170 -0.052 0.000 0.288 208 I CA 0.000 61.314 61.300 0.023 0.000 1.566 208 I CB 0.000 38.015 38.000 0.026 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494