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 1b9d_1_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACWWAGIK QEFGXXXXXX XXGVIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNKK RKGXXXGYSA GERIVDIIAT DATA SEQUENCE DIQT 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 0.000 174.566 174.600 -0.056 0.000 1.055 57 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 57 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 58 P HA 0.168 nan 4.420 nan 0.000 0.229 58 P C 1.054 178.483 177.300 0.215 0.000 1.160 58 P CA 0.869 64.033 63.100 0.106 0.000 0.777 58 P CB -0.170 31.595 31.700 0.108 0.000 0.814 59 G N -0.419 108.474 108.800 0.156 0.000 3.337 59 G HA2 0.271 4.230 3.960 -0.002 0.000 0.246 59 G HA3 0.271 4.230 3.960 -0.002 0.000 0.246 59 G C 0.365 175.429 174.900 0.272 0.000 1.131 59 G CA -0.199 45.059 45.100 0.264 0.000 0.773 59 G HN 0.199 nan 8.290 nan 0.000 0.544 60 I N 0.483 121.091 120.570 0.063 0.000 2.331 60 I HA 0.436 4.605 4.170 -0.002 0.000 0.292 60 I C -0.763 175.314 176.117 -0.067 0.000 0.998 60 I CA -0.825 60.511 61.300 0.059 0.000 1.267 60 I CB 1.236 39.212 38.000 -0.040 0.000 1.386 60 I HN -0.001 nan 8.210 nan 0.000 0.476 61 W N 4.313 125.662 121.300 0.081 0.000 2.844 61 W HA 0.531 5.189 4.660 -0.003 0.000 0.340 61 W C -0.307 176.293 176.519 0.136 0.000 1.093 61 W CA -0.572 56.841 57.345 0.113 0.000 1.212 61 W CB 1.514 31.076 29.460 0.170 0.000 1.422 61 W HN 0.284 nan 8.180 nan 0.000 0.515 62 Q N 1.907 121.910 119.800 0.338 0.000 2.316 62 Q HA 0.731 5.069 4.340 -0.002 0.000 0.264 62 Q C -1.884 174.275 176.000 0.266 0.000 0.987 62 Q CA -0.431 55.538 55.803 0.277 0.000 0.852 62 Q CB 1.285 30.129 28.738 0.176 0.000 1.287 62 Q HN 0.482 nan 8.270 nan 0.000 0.448 63 L N 3.977 125.328 121.223 0.213 0.000 2.406 63 L HA 0.599 4.937 4.340 -0.002 0.000 0.272 63 L C -1.126 175.732 176.870 -0.021 0.000 0.980 63 L CA -0.147 54.769 54.840 0.127 0.000 0.831 63 L CB 2.114 44.303 42.059 0.216 0.000 1.253 63 L HN 0.761 nan 8.230 nan 0.000 0.406 64 D N 1.145 121.498 120.400 -0.078 0.000 2.579 64 D HA 0.526 5.165 4.640 -0.002 0.000 0.257 64 D C -1.302 174.903 176.300 -0.158 0.000 1.176 64 D CA -0.255 53.669 54.000 -0.127 0.000 0.914 64 D CB 2.496 43.240 40.800 -0.093 0.000 1.431 64 D HN 0.336 nan 8.370 nan 0.000 0.454 65 C N 0.311 119.510 119.300 -0.167 0.000 2.456 65 C HA 0.772 5.231 4.460 -0.002 0.000 0.325 65 C C 0.128 174.956 174.990 -0.270 0.000 1.217 65 C CA -0.217 58.665 59.018 -0.227 0.000 1.687 65 C CB 1.412 29.003 27.740 -0.249 0.000 2.270 65 C HN 0.492 nan 8.230 nan 0.000 0.499 66 T N 0.834 115.179 114.554 -0.347 0.000 2.906 66 T HA 0.483 4.831 4.350 -0.002 0.000 0.295 66 T C -1.289 173.129 174.700 -0.469 0.000 1.061 66 T CA -0.505 61.408 62.100 -0.311 0.000 1.000 66 T CB 1.189 69.981 68.868 -0.127 0.000 1.103 66 T HN 0.681 nan 8.240 nan 0.000 0.486 67 H N 0.421 119.477 119.070 -0.023 0.000 2.492 67 H HA 0.811 5.365 4.556 -0.002 0.000 0.345 67 H C -1.022 174.300 175.328 -0.010 0.000 1.136 67 H CA -0.784 55.255 56.048 -0.016 0.000 1.202 67 H CB 1.477 31.230 29.762 -0.016 0.000 1.524 67 H HN 0.268 nan 8.280 nan 0.000 0.506 68 L N 1.710 122.985 121.223 0.086 0.000 2.588 68 L HA 0.215 4.553 4.340 -0.002 0.000 0.263 68 L C -0.303 176.596 176.870 0.049 0.000 0.935 68 L CA -0.129 54.743 54.840 0.052 0.000 0.891 68 L CB 1.388 43.462 42.059 0.024 0.000 1.318 68 L HN 0.933 nan 8.230 nan 0.000 0.409 69 E N 3.467 123.693 120.200 0.043 0.000 2.722 69 E HA -0.247 4.101 4.350 -0.002 0.000 0.265 69 E C 0.976 177.600 176.600 0.040 0.000 1.081 69 E CA 0.885 57.307 56.400 0.036 0.000 0.781 69 E CB -1.319 28.401 29.700 0.034 0.000 1.372 69 E HN 1.345 nan 8.360 nan 0.000 0.423 70 G N -0.215 108.614 108.800 0.049 0.000 2.159 70 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.256 70 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.256 70 G C 0.177 175.115 174.900 0.062 0.000 0.977 70 G CA 0.963 46.092 45.100 0.048 0.000 0.652 70 G HN 0.270 nan 8.290 nan 0.000 0.531 71 K N -0.920 119.521 120.400 0.068 0.000 2.306 71 K HA 0.759 5.078 4.320 -0.002 0.000 0.236 71 K C -0.421 176.210 176.600 0.052 0.000 1.013 71 K CA -0.938 55.382 56.287 0.054 0.000 0.857 71 K CB 2.647 35.167 32.500 0.033 0.000 1.214 71 K HN 0.037 nan 8.250 nan 0.000 0.449 72 V N 2.353 122.271 119.914 0.007 0.000 2.459 72 V HA 0.426 4.545 4.120 -0.002 0.000 0.295 72 V C -0.519 175.514 176.094 -0.102 0.000 1.029 72 V CA -0.768 61.476 62.300 -0.094 0.000 0.874 72 V CB 1.306 33.092 31.823 -0.062 0.000 0.985 72 V HN 0.548 nan 8.190 nan 0.000 0.438 73 I N 5.333 125.803 120.570 -0.167 0.000 2.355 73 I HA 0.423 4.591 4.170 -0.002 0.000 0.288 73 I C -0.413 175.605 176.117 -0.165 0.000 0.999 73 I CA -0.410 60.820 61.300 -0.117 0.000 1.163 73 I CB 1.717 39.666 38.000 -0.086 0.000 1.316 73 I HN 0.433 nan 8.210 nan 0.000 0.454 74 L N 7.783 128.910 121.223 -0.161 0.000 2.265 74 L HA 0.510 4.849 4.340 -0.002 0.000 0.288 74 L C -0.829 175.889 176.870 -0.254 0.000 1.058 74 L CA -0.398 54.272 54.840 -0.284 0.000 0.809 74 L CB 1.009 42.788 42.059 -0.467 0.000 1.179 74 L HN 0.345 nan 8.230 nan 0.000 0.429 75 V N 5.172 124.964 119.914 -0.203 0.000 2.444 75 V HA 0.633 4.752 4.120 -0.002 0.000 0.294 75 V C 0.070 176.155 176.094 -0.014 0.000 1.022 75 V CA -0.528 61.726 62.300 -0.076 0.000 0.850 75 V CB 1.437 33.224 31.823 -0.061 0.000 0.992 75 V HN 0.854 nan 8.190 nan 0.000 0.426 76 A N 4.981 127.891 122.820 0.149 0.000 2.317 76 A HA 0.900 5.218 4.320 -0.002 0.000 0.327 76 A C -0.794 177.036 177.584 0.410 0.000 1.178 76 A CA -0.528 51.717 52.037 0.347 0.000 0.817 76 A CB 1.483 20.835 19.000 0.587 0.000 1.189 76 A HN 0.678 nan 8.150 nan 0.000 0.489 77 V N 3.242 123.377 119.914 0.368 0.000 2.588 77 V HA 0.257 4.376 4.120 -0.002 0.000 0.304 77 V C -0.059 176.009 176.094 -0.043 0.000 1.042 77 V CA -0.630 61.774 62.300 0.174 0.000 0.877 77 V CB 1.675 33.526 31.823 0.048 0.000 0.996 77 V HN 0.980 nan 8.190 nan 0.000 0.425 78 H N 3.896 122.590 119.070 -0.626 0.000 2.944 78 H HA 0.202 4.756 4.556 -0.003 0.000 0.278 78 H C 0.708 175.702 175.328 -0.556 0.000 1.083 78 H CA -0.169 55.111 56.048 -1.280 0.000 1.479 78 H CB 1.717 30.584 29.762 -1.490 0.000 1.486 78 H HN 0.515 nan 8.280 nan 0.000 0.493 79 V N 5.367 124.819 119.914 -0.771 0.000 2.332 79 V HA -0.316 3.802 4.120 -0.002 0.000 0.248 79 V C 2.629 178.458 176.094 -0.441 0.000 1.055 79 V CA 2.143 64.172 62.300 -0.452 0.000 1.038 79 V CB -0.999 30.639 31.823 -0.309 0.000 0.651 79 V HN 0.878 nan 8.190 nan 0.000 0.450 80 A N 0.255 122.692 122.820 -0.638 0.000 1.969 80 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 80 A C 2.424 179.892 177.584 -0.194 0.000 1.169 80 A CA 2.255 54.076 52.037 -0.361 0.000 0.635 80 A CB -0.408 18.385 19.000 -0.345 0.000 0.810 80 A HN 0.703 nan 8.150 nan 0.000 0.445 81 S N -3.392 112.225 115.700 -0.138 0.000 2.514 81 S HA 0.416 4.884 4.470 -0.002 0.000 0.223 81 S C 1.475 176.087 174.600 0.020 0.000 1.046 81 S CA 1.152 59.357 58.200 0.008 0.000 0.914 81 S CB 0.097 63.354 63.200 0.094 0.000 0.807 81 S HN 1.874 nan 8.310 nan 0.000 0.497 82 G N 0.598 109.403 108.800 0.008 0.000 2.159 82 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.256 82 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.256 82 G C -0.115 174.929 174.900 0.240 0.000 0.977 82 G CA 0.244 45.401 45.100 0.095 0.000 0.652 82 G HN 0.770 nan 8.290 nan 0.000 0.531 83 Y N 0.861 121.163 120.300 0.004 0.000 2.411 83 Y HA 0.601 5.151 4.550 -0.001 0.000 0.333 83 Y C 0.580 176.536 175.900 0.093 0.000 1.186 83 Y CA -0.203 57.919 58.100 0.036 0.000 1.381 83 Y CB 0.372 38.741 38.460 -0.152 0.000 1.273 83 Y HN 0.205 nan 8.280 nan 0.000 0.546 84 I N 5.405 125.835 120.570 -0.233 0.000 2.646 84 I HA 0.342 4.510 4.170 -0.002 0.000 0.299 84 I C -0.834 175.169 176.117 -0.190 0.000 1.036 84 I CA -0.937 60.310 61.300 -0.088 0.000 1.074 84 I CB 1.995 39.933 38.000 -0.103 0.000 1.258 84 I HN 0.569 nan 8.210 nan 0.000 0.430 85 E N 3.876 124.160 120.200 0.141 0.000 2.248 85 E HA 0.774 5.123 4.350 -0.002 0.000 0.267 85 E C -1.304 175.472 176.600 0.292 0.000 0.877 85 E CA -0.787 55.735 56.400 0.202 0.000 0.759 85 E CB 2.829 32.715 29.700 0.309 0.000 1.182 85 E HN 0.668 nan 8.360 nan 0.000 0.418 86 A N 2.574 125.542 122.820 0.247 0.000 2.587 86 A HA 0.674 4.992 4.320 -0.002 0.000 0.293 86 A C -1.151 176.593 177.584 0.266 0.000 1.087 86 A CA -0.750 51.435 52.037 0.246 0.000 0.692 86 A CB 1.909 20.968 19.000 0.100 0.000 1.291 86 A HN 0.459 nan 8.150 nan 0.000 0.407 87 E N -0.047 120.301 120.200 0.247 0.000 2.367 87 E HA 0.499 4.847 4.350 -0.002 0.000 0.273 87 E C -1.483 175.174 176.600 0.095 0.000 0.903 87 E CA -0.650 55.873 56.400 0.205 0.000 0.764 87 E CB 2.270 32.169 29.700 0.331 0.000 1.252 87 E HN 0.364 nan 8.360 nan 0.000 0.446 88 V N 3.295 123.255 119.914 0.077 0.000 2.370 88 V HA 0.398 4.517 4.120 -0.002 0.000 0.279 88 V C 0.306 176.426 176.094 0.043 0.000 1.029 88 V CA -0.498 61.823 62.300 0.036 0.000 0.870 88 V CB 0.684 32.524 31.823 0.029 0.000 0.984 88 V HN 0.476 nan 8.190 nan 0.000 0.451 89 I N 3.961 124.544 120.570 0.023 0.000 2.648 89 I HA 0.607 4.776 4.170 -0.002 0.000 0.304 89 I C -1.762 174.368 176.117 0.021 0.000 1.009 89 I CA -2.343 58.978 61.300 0.035 0.000 1.114 89 I CB 2.136 40.158 38.000 0.037 0.000 1.293 89 I HN 0.313 nan 8.210 nan 0.000 0.449 90 P HA 0.134 nan 4.420 nan 0.000 0.222 90 P C 0.147 177.459 177.300 0.019 0.000 1.153 90 P CA 0.791 63.899 63.100 0.014 0.000 0.798 90 P CB 0.321 32.025 31.700 0.006 0.000 0.796 91 A N -0.765 122.068 122.820 0.022 0.000 2.589 91 A HA 0.358 4.676 4.320 -0.002 0.000 0.296 91 A C -1.093 176.509 177.584 0.029 0.000 1.062 91 A CA -0.594 51.460 52.037 0.028 0.000 0.686 91 A CB 0.714 19.727 19.000 0.021 0.000 1.282 91 A HN -0.115 nan 8.150 nan 0.000 0.404 92 E N 1.347 121.571 120.200 0.040 0.000 2.159 92 E HA 0.397 4.745 4.350 -0.002 0.000 0.272 92 E C 0.129 176.748 176.600 0.032 0.000 1.138 92 E CA 0.634 57.053 56.400 0.033 0.000 0.915 92 E CB 0.284 30.021 29.700 0.062 0.000 1.028 92 E HN 0.721 nan 8.360 nan 0.000 0.423 93 T N -0.457 114.117 114.554 0.034 0.000 2.864 93 T HA 0.432 4.781 4.350 -0.002 0.000 0.299 93 T C 1.059 175.793 174.700 0.057 0.000 1.166 93 T CA -0.485 61.638 62.100 0.039 0.000 1.007 93 T CB 1.524 70.412 68.868 0.033 0.000 1.219 93 T HN 0.245 nan 8.240 nan 0.000 0.506 94 G N 0.091 108.927 108.800 0.059 0.000 2.422 94 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.218 94 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.218 94 G C 1.117 176.072 174.900 0.090 0.000 1.140 94 G CA 0.745 45.894 45.100 0.082 0.000 0.775 94 G HN 0.695 nan 8.290 nan 0.000 0.545 95 Q N 0.524 120.366 119.800 0.071 0.000 2.084 95 Q HA -0.023 4.315 4.340 -0.002 0.000 0.202 95 Q C 2.510 178.579 176.000 0.114 0.000 0.978 95 Q CA 1.328 57.174 55.803 0.072 0.000 0.844 95 Q CB -0.157 28.599 28.738 0.030 0.000 0.898 95 Q HN 0.410 nan 8.270 nan 0.000 0.426 96 E N -0.204 120.058 120.200 0.105 0.000 2.072 96 E HA -0.110 4.238 4.350 -0.002 0.000 0.191 96 E C 2.037 178.762 176.600 0.210 0.000 0.985 96 E CA 1.465 57.958 56.400 0.156 0.000 0.801 96 E CB -0.260 29.502 29.700 0.102 0.000 0.750 96 E HN 0.370 nan 8.360 nan 0.000 0.452 97 T N 1.498 116.147 114.554 0.158 0.000 2.708 97 T HA -0.134 4.214 4.350 -0.002 0.000 0.266 97 T C 2.000 176.834 174.700 0.223 0.000 1.037 97 T CA 1.588 63.792 62.100 0.175 0.000 1.146 97 T CB -0.228 68.743 68.868 0.173 0.000 0.865 97 T HN 0.273 nan 8.240 nan 0.000 0.435 98 A N 0.482 123.415 122.820 0.188 0.000 1.902 98 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 98 A C 2.116 179.814 177.584 0.190 0.000 1.181 98 A CA 1.616 53.751 52.037 0.163 0.000 0.623 98 A CB -1.046 18.036 19.000 0.138 0.000 0.818 98 A HN 0.582 nan 8.150 nan 0.000 0.443 99 Y N -0.927 119.427 120.300 0.091 0.000 2.181 99 Y HA -0.199 4.350 4.550 -0.002 0.000 0.288 99 Y C 1.974 177.923 175.900 0.082 0.000 1.146 99 Y CA 1.732 59.869 58.100 0.061 0.000 1.164 99 Y CB -0.583 37.908 38.460 0.052 0.000 0.982 99 Y HN 0.340 nan 8.280 nan 0.000 0.515 100 F N -0.031 119.924 119.950 0.008 0.000 2.171 100 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 100 F C 1.939 177.670 175.800 -0.115 0.000 1.090 100 F CA 1.589 59.539 58.000 -0.085 0.000 1.293 100 F CB -0.475 38.541 39.000 0.027 0.000 1.013 100 F HN 0.049 nan 8.300 nan 0.000 0.486 101 L N -0.603 120.731 121.223 0.186 0.000 2.046 101 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 101 L C 2.391 179.212 176.870 -0.081 0.000 1.077 101 L CA 1.019 55.899 54.840 0.067 0.000 0.747 101 L CB -0.774 41.323 42.059 0.062 0.000 0.896 101 L HN 0.264 nan 8.230 nan 0.000 0.432 102 L N -0.253 120.916 121.223 -0.090 0.000 2.056 102 L HA -0.184 4.154 4.340 -0.002 0.000 0.207 102 L C 2.492 179.233 176.870 -0.214 0.000 1.078 102 L CA 1.735 56.510 54.840 -0.110 0.000 0.749 102 L CB -0.494 41.498 42.059 -0.111 0.000 0.901 102 L HN 0.085 nan 8.230 nan 0.000 0.433 103 K N -0.680 119.487 120.400 -0.388 0.000 1.991 103 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 103 K C 2.085 178.466 176.600 -0.364 0.000 1.049 103 K CA 1.868 57.896 56.287 -0.431 0.000 0.932 103 K CB -0.749 31.399 32.500 -0.586 0.000 0.717 103 K HN 0.252 nan 8.250 nan 0.000 0.441 104 L N 1.199 122.149 121.223 -0.454 0.000 2.043 104 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 104 L C 2.225 178.937 176.870 -0.263 0.000 1.075 104 L CA 1.969 56.575 54.840 -0.390 0.000 0.752 104 L CB -0.530 41.240 42.059 -0.480 0.000 0.891 104 L HN 0.190 nan 8.230 nan 0.000 0.432 105 A N -1.162 121.539 122.820 -0.197 0.000 2.066 105 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 105 A C 2.166 179.697 177.584 -0.090 0.000 1.157 105 A CA 1.087 53.055 52.037 -0.114 0.000 0.670 105 A CB -1.125 17.840 19.000 -0.058 0.000 0.804 105 A HN 0.522 nan 8.150 nan 0.000 0.453 106 G N -1.188 107.542 108.800 -0.115 0.000 2.880 106 G HA2 0.049 4.007 3.960 -0.002 0.000 0.209 106 G HA3 0.049 4.007 3.960 -0.002 0.000 0.209 106 G C 1.581 176.373 174.900 -0.179 0.000 1.157 106 G CA 0.309 45.344 45.100 -0.109 0.000 0.779 106 G HN 0.533 nan 8.290 nan 0.000 0.539 107 R N -1.910 118.443 120.500 -0.245 0.000 2.195 107 R HA 0.229 4.568 4.340 -0.002 0.000 0.197 107 R C -0.174 175.697 176.300 -0.714 0.000 0.990 107 R CA 0.051 55.890 56.100 -0.436 0.000 1.048 107 R CB 0.416 30.492 30.300 -0.373 0.000 0.997 107 R HN 0.356 nan 8.270 nan 0.000 0.502 108 W N 0.677 121.908 121.300 -0.115 0.000 3.031 108 W HA 0.357 5.013 4.660 -0.005 0.000 0.337 108 W C -2.357 174.147 176.519 -0.024 0.000 1.187 108 W CA -2.368 54.952 57.345 -0.041 0.000 1.166 108 W CB 1.131 30.621 29.460 0.050 0.000 1.437 108 W HN -0.268 nan 8.180 nan 0.000 0.551 109 P HA 0.105 nan 4.420 nan 0.000 0.260 109 P C -0.518 176.932 177.300 0.251 0.000 1.651 109 P CA 0.175 63.390 63.100 0.192 0.000 1.139 109 P CB 0.085 31.883 31.700 0.163 0.000 1.756 110 V N 3.207 123.211 119.914 0.151 0.000 2.408 110 V HA 0.283 4.402 4.120 -0.002 0.000 0.267 110 V C 1.664 177.843 176.094 0.142 0.000 1.047 110 V CA 0.580 62.978 62.300 0.164 0.000 0.937 110 V CB 0.355 32.150 31.823 -0.047 0.000 0.999 110 V HN 0.442 nan 8.190 nan 0.000 0.472 111 K N 3.490 124.008 120.400 0.197 0.000 2.262 111 K HA 0.317 4.635 4.320 -0.002 0.000 0.200 111 K C 0.900 177.571 176.600 0.118 0.000 1.058 111 K CA 1.107 57.467 56.287 0.122 0.000 0.974 111 K CB 0.324 32.893 32.500 0.114 0.000 0.910 111 K HN 0.789 nan 8.250 nan 0.000 0.484 112 T N -2.671 111.982 114.554 0.165 0.000 2.900 112 T HA 0.645 4.993 4.350 -0.002 0.000 0.303 112 T C -1.067 173.748 174.700 0.193 0.000 1.142 112 T CA -0.625 61.560 62.100 0.141 0.000 1.007 112 T CB 1.780 70.727 68.868 0.131 0.000 1.156 112 T HN 0.109 nan 8.240 nan 0.000 0.490 113 V N 2.660 122.662 119.914 0.148 0.000 2.656 113 V HA 0.525 4.643 4.120 -0.002 0.000 0.307 113 V C -0.518 175.750 176.094 0.290 0.000 1.051 113 V CA -0.815 61.623 62.300 0.230 0.000 0.893 113 V CB 1.679 33.585 31.823 0.138 0.000 0.999 113 V HN 1.072 nan 8.190 nan 0.000 0.426 114 H N 2.034 121.235 119.070 0.218 0.000 2.616 114 H HA 0.731 5.286 4.556 -0.002 0.000 0.353 114 H C -1.077 174.346 175.328 0.159 0.000 1.170 114 H CA -0.100 56.040 56.048 0.154 0.000 1.212 114 H CB 2.456 32.256 29.762 0.063 0.000 1.653 114 H HN 0.705 nan 8.280 nan 0.000 0.537 115 T N 1.085 115.239 114.554 -0.666 0.000 2.843 115 T HA 0.132 4.480 4.350 -0.002 0.000 0.302 115 T C -0.535 173.821 174.700 -0.573 0.000 1.232 115 T CA -0.651 61.155 62.100 -0.490 0.000 1.009 115 T CB 1.301 69.763 68.868 -0.676 0.000 1.254 115 T HN 0.623 nan 8.240 nan 0.000 0.504 116 D N 1.729 121.953 120.400 -0.292 0.000 2.340 116 D HA 0.194 4.833 4.640 -0.002 0.000 0.217 116 D C 0.119 176.307 176.300 -0.187 0.000 1.081 116 D CA 0.302 54.192 54.000 -0.184 0.000 0.842 116 D CB 0.049 40.806 40.800 -0.071 0.000 0.934 116 D HN 0.542 nan 8.370 nan 0.000 0.511 117 N N -0.283 118.256 118.700 -0.268 0.000 2.690 117 N HA 0.212 4.951 4.740 -0.002 0.000 0.255 117 N C 1.164 176.479 175.510 -0.325 0.000 1.195 117 N CA -0.304 52.609 53.050 -0.229 0.000 0.790 117 N CB 0.759 39.139 38.487 -0.180 0.000 1.216 117 N HN -0.089 nan 8.380 nan 0.000 0.528 118 G N 0.554 109.200 108.800 -0.257 0.000 2.450 118 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.220 118 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.220 118 G C 1.516 176.310 174.900 -0.177 0.000 1.130 118 G CA 1.250 46.203 45.100 -0.245 0.000 0.760 118 G HN 0.610 nan 8.290 nan 0.000 0.557 119 S N 1.098 116.724 115.700 -0.123 0.000 2.469 119 S HA -0.125 4.344 4.470 -0.002 0.000 0.238 119 S C 1.990 176.549 174.600 -0.068 0.000 0.998 119 S CA 1.253 59.416 58.200 -0.062 0.000 0.957 119 S CB -0.365 62.810 63.200 -0.043 0.000 0.764 119 S HN 0.320 nan 8.310 nan 0.000 0.514 120 N N 0.968 119.559 118.700 -0.181 0.000 2.364 120 N HA 0.027 4.766 4.740 -0.002 0.000 0.183 120 N C 0.092 175.626 175.510 0.041 0.000 1.022 120 N CA 0.868 53.821 53.050 -0.163 0.000 0.883 120 N CB -0.388 37.859 38.487 -0.400 0.000 0.965 120 N HN 0.484 nan 8.380 nan 0.000 0.438 121 F N -0.393 119.550 119.950 -0.012 0.000 2.668 121 F HA 0.215 4.741 4.527 -0.003 0.000 0.301 121 F C 1.864 177.675 175.800 0.019 0.000 1.106 121 F CA -0.284 57.719 58.000 0.004 0.000 1.289 121 F CB -0.669 38.325 39.000 -0.010 0.000 1.006 121 F HN -0.049 nan 8.300 nan 0.000 0.535 122 T N -3.261 111.398 114.554 0.175 0.000 3.067 122 T HA 0.039 4.387 4.350 -0.002 0.000 0.257 122 T C 1.080 175.837 174.700 0.095 0.000 1.105 122 T CA 0.401 62.573 62.100 0.119 0.000 1.104 122 T CB -0.451 68.463 68.868 0.076 0.000 0.925 122 T HN 0.115 nan 8.240 nan 0.000 0.498 123 S N 1.220 116.977 115.700 0.094 0.000 2.572 123 S HA 0.174 4.642 4.470 -0.002 0.000 0.279 123 S C 1.267 175.908 174.600 0.068 0.000 1.341 123 S CA -0.244 57.998 58.200 0.071 0.000 1.043 123 S CB 0.825 64.067 63.200 0.070 0.000 0.887 123 S HN 0.263 nan 8.310 nan 0.000 0.516 124 T N 2.873 117.455 114.554 0.047 0.000 2.665 124 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 124 T C 1.914 176.645 174.700 0.051 0.000 1.035 124 T CA 2.292 64.414 62.100 0.037 0.000 1.151 124 T CB -1.023 67.856 68.868 0.018 0.000 0.862 124 T HN 0.841 nan 8.240 nan 0.000 0.438 125 T N 1.728 116.316 114.554 0.056 0.000 2.684 125 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 125 T C 2.167 176.922 174.700 0.091 0.000 1.036 125 T CA 1.179 63.320 62.100 0.069 0.000 1.148 125 T CB -0.613 68.294 68.868 0.064 0.000 0.863 125 T HN 0.179 nan 8.240 nan 0.000 0.436 126 V N 1.323 121.295 119.914 0.097 0.000 2.358 126 V HA -0.149 3.969 4.120 -0.002 0.000 0.246 126 V C 2.457 178.599 176.094 0.080 0.000 1.047 126 V CA 1.528 63.886 62.300 0.097 0.000 1.035 126 V CB -0.497 31.408 31.823 0.135 0.000 0.658 126 V HN 0.455 nan 8.190 nan 0.000 0.452 127 K N 0.325 120.777 120.400 0.088 0.000 2.103 127 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 127 K C 2.278 178.979 176.600 0.168 0.000 1.048 127 K CA 1.528 57.875 56.287 0.100 0.000 0.930 127 K CB -0.417 32.132 32.500 0.081 0.000 0.716 127 K HN 0.486 nan 8.250 nan 0.000 0.444 128 A N 1.298 124.212 122.820 0.157 0.000 1.930 128 A HA -0.093 4.225 4.320 -0.002 0.000 0.217 128 A C 2.333 180.148 177.584 0.385 0.000 1.175 128 A CA 1.753 53.952 52.037 0.270 0.000 0.627 128 A CB -0.607 18.493 19.000 0.167 0.000 0.815 128 A HN 0.335 nan 8.150 nan 0.000 0.443 129 A N -0.930 122.031 122.820 0.235 0.000 1.898 129 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 129 A C 2.289 179.996 177.584 0.205 0.000 1.181 129 A CA 1.620 53.784 52.037 0.212 0.000 0.620 129 A CB -1.251 17.823 19.000 0.123 0.000 0.819 129 A HN 0.593 nan 8.150 nan 0.000 0.442 130 C N -2.553 116.829 119.300 0.137 0.000 2.425 130 C HA -0.133 4.325 4.460 -0.002 0.000 0.277 130 C C 2.344 177.426 174.990 0.152 0.000 1.280 130 C CA 0.580 59.648 59.018 0.084 0.000 1.744 130 C CB -1.643 26.102 27.740 0.008 0.000 1.989 130 C HN 0.885 nan 8.230 nan 0.000 0.491 131 W N 0.189 121.530 121.300 0.067 0.000 2.333 131 W HA -0.197 4.462 4.660 -0.001 0.000 0.316 131 W C 2.489 179.062 176.519 0.090 0.000 1.215 131 W CA 1.693 59.079 57.345 0.069 0.000 1.278 131 W CB -0.832 28.677 29.460 0.082 0.000 1.154 131 W HN 0.496 nan 8.180 nan 0.000 0.486 132 W N 1.159 122.335 121.300 -0.207 0.000 2.355 132 W HA -0.145 4.514 4.660 -0.002 0.000 0.309 132 W C 2.302 178.567 176.519 -0.423 0.000 1.206 132 W CA 3.300 60.270 57.345 -0.626 0.000 1.284 132 W CB -0.694 28.653 29.460 -0.188 0.000 1.145 132 W HN -0.023 nan 8.180 nan 0.000 0.502 133 A N -0.078 122.749 122.820 0.012 0.000 2.235 133 A HA 0.317 4.635 4.320 -0.002 0.000 0.208 133 A C 1.619 179.085 177.584 -0.196 0.000 1.172 133 A CA 1.051 53.030 52.037 -0.098 0.000 0.786 133 A CB -1.250 17.806 19.000 0.093 0.000 0.804 133 A HN 0.919 nan 8.150 nan 0.000 0.479 134 G N -0.633 108.035 108.800 -0.221 0.000 2.198 134 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.257 134 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.257 134 G C -0.003 174.857 174.900 -0.067 0.000 1.042 134 G CA 0.396 45.392 45.100 -0.172 0.000 0.791 134 G HN 0.487 nan 8.290 nan 0.000 0.502 135 I N -0.293 120.256 120.570 -0.035 0.000 2.488 135 I HA 0.516 4.685 4.170 -0.002 0.000 0.299 135 I C 0.349 176.474 176.117 0.014 0.000 0.984 135 I CA -0.701 60.596 61.300 -0.006 0.000 1.250 135 I CB 1.460 39.443 38.000 -0.027 0.000 1.389 135 I HN -0.137 nan 8.210 nan 0.000 0.488 136 K N 3.619 124.041 120.400 0.036 0.000 2.400 136 K HA 0.385 4.703 4.320 -0.002 0.000 0.246 136 K C -0.944 175.683 176.600 0.046 0.000 0.995 136 K CA -0.891 55.437 56.287 0.069 0.000 0.840 136 K CB 1.962 34.534 32.500 0.120 0.000 1.293 136 K HN 0.517 nan 8.250 nan 0.000 0.445 137 Q N 1.334 121.166 119.800 0.052 0.000 2.288 137 Q HA 0.049 4.388 4.340 -0.002 0.000 0.254 137 Q C -0.529 175.409 176.000 -0.103 0.000 0.932 137 Q CA -0.087 55.671 55.803 -0.076 0.000 0.902 137 Q CB 0.916 29.548 28.738 -0.176 0.000 1.203 137 Q HN 0.399 nan 8.270 nan 0.000 0.415 138 E N 3.976 124.151 120.200 -0.041 0.000 2.223 138 E HA 0.028 4.376 4.350 -0.002 0.000 0.282 138 E C -0.742 175.814 176.600 -0.073 0.000 1.046 138 E CA -0.207 56.222 56.400 0.048 0.000 0.857 138 E CB 0.442 30.222 29.700 0.133 0.000 1.055 138 E HN 0.736 nan 8.360 nan 0.000 0.409 139 F N 3.297 123.331 119.950 0.140 0.000 2.731 139 F HA 0.278 4.804 4.527 -0.003 0.000 0.304 139 F C 1.010 176.871 175.800 0.100 0.000 1.133 139 F CA 0.855 58.931 58.000 0.127 0.000 1.380 139 F CB 0.767 39.818 39.000 0.085 0.000 1.079 139 F HN 0.622 nan 8.300 nan 0.000 0.550 150 V N 1.726 121.624 119.914 -0.026 0.000 2.261 150 V HA 0.031 4.150 4.120 -0.002 0.000 0.246 150 V C 2.463 178.547 176.094 -0.018 0.000 1.047 150 V CA 2.550 64.835 62.300 -0.024 0.000 1.015 150 V CB -0.559 31.236 31.823 -0.046 0.000 0.642 150 V HN 0.328 nan 8.190 nan 0.000 0.446 151 I N -0.331 120.226 120.570 -0.022 0.000 2.361 151 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 151 I C 2.461 178.571 176.117 -0.011 0.000 1.133 151 I CA 1.773 63.066 61.300 -0.012 0.000 1.413 151 I CB -0.317 37.687 38.000 0.006 0.000 1.073 151 I HN 0.514 nan 8.210 nan 0.000 0.424 152 E N 0.513 120.709 120.200 -0.007 0.000 2.106 152 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 152 E C 2.462 179.057 176.600 -0.008 0.000 0.984 152 E CA 1.332 57.728 56.400 -0.006 0.000 0.806 152 E CB -0.155 29.543 29.700 -0.003 0.000 0.750 152 E HN 0.608 nan 8.360 nan 0.000 0.458 153 S N 0.083 115.780 115.700 -0.004 0.000 2.453 153 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 153 S C 1.858 176.457 174.600 -0.001 0.000 1.005 153 S CA 0.925 59.127 58.200 0.003 0.000 0.949 153 S CB -0.087 63.120 63.200 0.013 0.000 0.774 153 S HN -0.009 nan 8.310 nan 0.000 0.510 154 M N 0.820 120.408 119.600 -0.021 0.000 2.476 154 M HA 0.202 4.680 4.480 -0.002 0.000 0.262 154 M C 1.425 177.651 176.300 -0.123 0.000 1.111 154 M CA 0.618 55.869 55.300 -0.082 0.000 1.127 154 M CB -0.014 32.529 32.600 -0.095 0.000 1.376 154 M HN 0.365 nan 8.290 nan 0.000 0.465 155 N N -0.471 118.187 118.700 -0.071 0.000 2.409 155 N HA 0.002 4.741 4.740 -0.002 0.000 0.174 155 N C 1.706 177.189 175.510 -0.046 0.000 1.037 155 N CA 1.178 54.188 53.050 -0.066 0.000 0.898 155 N CB 0.079 38.538 38.487 -0.047 0.000 1.010 155 N HN 0.323 nan 8.380 nan 0.000 0.445 156 K N 0.853 121.235 120.400 -0.029 0.000 2.314 156 K HA 0.099 4.418 4.320 -0.002 0.000 0.198 156 K C 1.679 178.273 176.600 -0.011 0.000 1.045 156 K CA 0.728 57.005 56.287 -0.015 0.000 0.988 156 K CB -0.454 32.042 32.500 -0.006 0.000 0.783 156 K HN 0.276 nan 8.250 nan 0.000 0.484 157 E N -0.040 120.152 120.200 -0.014 0.000 2.077 157 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 157 E C 1.986 178.581 176.600 -0.008 0.000 0.989 157 E CA 1.290 57.693 56.400 0.005 0.000 0.800 157 E CB -0.022 29.695 29.700 0.028 0.000 0.746 157 E HN 0.356 nan 8.360 nan 0.000 0.452 158 L N 1.406 122.593 121.223 -0.060 0.000 2.056 158 L HA -0.143 4.195 4.340 -0.002 0.000 0.207 158 L C 2.198 179.056 176.870 -0.020 0.000 1.078 158 L CA 1.802 56.606 54.840 -0.059 0.000 0.749 158 L CB -0.223 41.770 42.059 -0.110 0.000 0.901 158 L HN -0.058 nan 8.230 nan 0.000 0.433 159 K N -0.646 119.743 120.400 -0.018 0.000 2.097 159 K HA -0.226 4.093 4.320 -0.002 0.000 0.206 159 K C 2.179 178.783 176.600 0.006 0.000 1.049 159 K CA 1.545 57.829 56.287 -0.005 0.000 0.933 159 K CB -0.125 32.373 32.500 -0.005 0.000 0.717 159 K HN 0.254 nan 8.250 nan 0.000 0.442 160 K N 1.071 121.476 120.400 0.008 0.000 2.002 160 K HA -0.158 4.160 4.320 -0.002 0.000 0.209 160 K C 1.916 178.530 176.600 0.023 0.000 1.048 160 K CA 1.616 57.913 56.287 0.016 0.000 0.930 160 K CB -0.115 32.397 32.500 0.019 0.000 0.714 160 K HN 0.051 nan 8.250 nan 0.000 0.438 161 I N 1.064 121.653 120.570 0.032 0.000 2.226 161 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 161 I C 2.277 178.415 176.117 0.034 0.000 1.100 161 I CA 1.079 62.405 61.300 0.043 0.000 1.374 161 I CB -0.262 37.779 38.000 0.069 0.000 1.057 161 I HN 0.191 nan 8.210 nan 0.000 0.413 162 I N 0.994 121.579 120.570 0.026 0.000 2.163 162 I HA -0.260 3.908 4.170 -0.002 0.000 0.243 162 I C 2.716 178.844 176.117 0.018 0.000 1.085 162 I CA 1.791 63.104 61.300 0.021 0.000 1.347 162 I CB -0.942 37.068 38.000 0.016 0.000 1.044 162 I HN 0.293 nan 8.210 nan 0.000 0.408 163 G N -0.026 108.784 108.800 0.016 0.000 2.440 163 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 163 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 163 G C 1.549 176.456 174.900 0.013 0.000 1.154 163 G CA 0.559 45.667 45.100 0.013 0.000 0.767 163 G HN 0.437 nan 8.290 nan 0.000 0.552 164 Q N -0.225 119.584 119.800 0.016 0.000 2.124 164 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 164 Q C 2.602 178.609 176.000 0.012 0.000 0.977 164 Q CA 1.623 57.435 55.803 0.015 0.000 0.850 164 Q CB -0.164 28.587 28.738 0.022 0.000 0.901 164 Q HN 0.591 nan 8.270 nan 0.000 0.429 165 V N -2.311 117.611 119.914 0.013 0.000 3.621 165 V HA 0.200 4.319 4.120 -0.002 0.000 0.285 165 V C 1.772 177.866 176.094 0.001 0.000 1.346 165 V CA 0.174 62.477 62.300 0.005 0.000 1.104 165 V CB 0.118 31.944 31.823 0.006 0.000 0.913 165 V HN 0.042 nan 8.190 nan 0.000 0.432 166 R N 2.806 123.308 120.500 0.004 0.000 2.105 166 R HA -0.114 4.224 4.340 -0.002 0.000 0.239 166 R C 1.802 178.098 176.300 -0.006 0.000 1.135 166 R CA 2.518 58.619 56.100 0.003 0.000 0.967 166 R CB -1.318 28.985 30.300 0.006 0.000 0.861 166 R HN 0.655 nan 8.270 nan 0.000 0.442 167 D N -0.678 119.717 120.400 -0.009 0.000 2.363 167 D HA -0.044 4.595 4.640 -0.002 0.000 0.220 167 D C 1.615 177.902 176.300 -0.021 0.000 0.994 167 D CA 0.609 54.600 54.000 -0.015 0.000 0.890 167 D CB -0.315 40.478 40.800 -0.011 0.000 0.906 167 D HN 0.532 nan 8.370 nan 0.000 0.530 168 Q N -0.932 118.856 119.800 -0.020 0.000 2.432 168 Q HA 0.340 4.678 4.340 -0.002 0.000 0.205 168 Q C 0.633 176.614 176.000 -0.032 0.000 0.945 168 Q CA 0.398 56.186 55.803 -0.025 0.000 0.924 168 Q CB 0.396 29.119 28.738 -0.025 0.000 1.016 168 Q HN 0.597 nan 8.270 nan 0.000 0.503 169 A N -0.849 121.952 122.820 -0.031 0.000 2.401 169 A HA 0.578 4.896 4.320 -0.002 0.000 0.310 169 A C 0.333 177.874 177.584 -0.071 0.000 1.075 169 A CA 0.153 52.167 52.037 -0.038 0.000 0.746 169 A CB 1.065 20.059 19.000 -0.010 0.000 1.277 169 A HN 0.236 nan 8.150 nan 0.000 0.425 170 E N 0.628 120.743 120.200 -0.141 0.000 2.046 170 E HA -0.046 4.303 4.350 -0.002 0.000 0.190 170 E C 0.642 177.075 176.600 -0.278 0.000 0.982 170 E CA 1.380 57.617 56.400 -0.271 0.000 0.800 170 E CB -0.537 28.864 29.700 -0.499 0.000 0.756 170 E HN 0.768 nan 8.360 nan 0.000 0.449 171 H N -0.949 118.122 119.070 0.002 0.000 2.472 171 H HA 0.334 4.888 4.556 -0.003 0.000 0.335 171 H C 1.211 176.543 175.328 0.007 0.000 1.136 171 H CA -0.437 55.614 56.048 0.005 0.000 1.264 171 H CB 1.858 31.625 29.762 0.007 0.000 1.486 171 H HN 0.215 nan 8.280 nan 0.000 0.517 172 L N 3.343 124.648 121.223 0.138 0.000 2.042 172 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 172 L C 2.338 179.253 176.870 0.074 0.000 1.076 172 L CA 1.889 56.776 54.840 0.078 0.000 0.749 172 L CB -0.580 41.515 42.059 0.060 0.000 0.893 172 L HN 0.676 nan 8.230 nan 0.000 0.432 173 K N -2.136 118.314 120.400 0.083 0.000 2.103 173 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 173 K C 1.721 178.361 176.600 0.066 0.000 1.048 173 K CA 1.935 58.259 56.287 0.061 0.000 0.930 173 K CB -1.078 31.445 32.500 0.039 0.000 0.716 173 K HN 0.326 nan 8.250 nan 0.000 0.444 174 T N 1.397 116.001 114.554 0.084 0.000 2.708 174 T HA -0.077 4.271 4.350 -0.002 0.000 0.266 174 T C 2.174 176.897 174.700 0.039 0.000 1.037 174 T CA 1.497 63.634 62.100 0.062 0.000 1.146 174 T CB -0.363 68.548 68.868 0.073 0.000 0.865 174 T HN 0.492 nan 8.240 nan 0.000 0.435 175 A N 0.980 123.823 122.820 0.039 0.000 1.978 175 A HA -0.062 4.257 4.320 -0.002 0.000 0.220 175 A C 2.571 180.175 177.584 0.034 0.000 1.170 175 A CA 1.298 53.351 52.037 0.027 0.000 0.636 175 A CB -1.034 17.981 19.000 0.024 0.000 0.810 175 A HN 0.359 nan 8.150 nan 0.000 0.448 176 V N 0.074 120.012 119.914 0.041 0.000 2.295 176 V HA -0.261 3.857 4.120 -0.002 0.000 0.246 176 V C 2.648 178.777 176.094 0.059 0.000 1.049 176 V CA 2.080 64.405 62.300 0.043 0.000 1.024 176 V CB -0.683 31.164 31.823 0.040 0.000 0.648 176 V HN 0.578 nan 8.190 nan 0.000 0.447 177 Q N -1.101 118.736 119.800 0.062 0.000 2.297 177 Q HA -0.016 4.323 4.340 -0.002 0.000 0.204 177 Q C 2.105 178.160 176.000 0.090 0.000 0.962 177 Q CA 1.185 57.038 55.803 0.083 0.000 0.879 177 Q CB -0.343 28.441 28.738 0.078 0.000 0.947 177 Q HN 0.601 nan 8.270 nan 0.000 0.462 178 M N -0.048 119.576 119.600 0.041 0.000 2.175 178 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 178 M C 2.180 178.541 176.300 0.102 0.000 1.063 178 M CA 1.551 56.855 55.300 0.008 0.000 1.119 178 M CB -0.294 32.285 32.600 -0.034 0.000 1.377 178 M HN 0.168 nan 8.290 nan 0.000 0.415 179 A N -0.374 122.501 122.820 0.090 0.000 1.969 179 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 179 A C 2.193 179.868 177.584 0.151 0.000 1.169 179 A CA 1.230 53.332 52.037 0.108 0.000 0.635 179 A CB -0.833 18.205 19.000 0.064 0.000 0.810 179 A HN 0.290 nan 8.150 nan 0.000 0.445 180 V N -1.119 118.879 119.914 0.140 0.000 2.295 180 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 180 V C 2.269 178.484 176.094 0.202 0.000 1.049 180 V CA 2.148 64.532 62.300 0.140 0.000 1.024 180 V CB -0.950 30.930 31.823 0.094 0.000 0.648 180 V HN 0.655 nan 8.190 nan 0.000 0.447 181 F N 0.462 120.445 119.950 0.055 0.000 2.134 181 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 181 F C 2.046 177.877 175.800 0.053 0.000 1.097 181 F CA 1.646 59.678 58.000 0.053 0.000 1.264 181 F CB -0.229 38.801 39.000 0.050 0.000 1.001 181 F HN 0.064 nan 8.300 nan 0.000 0.479 182 I N -0.556 120.271 120.570 0.428 0.000 2.286 182 I HA -0.304 3.864 4.170 -0.002 0.000 0.245 182 I C 2.689 178.884 176.117 0.130 0.000 1.104 182 I CA 1.454 62.921 61.300 0.278 0.000 1.397 182 I CB -0.841 37.291 38.000 0.220 0.000 1.072 182 I HN 0.264 nan 8.210 nan 0.000 0.417 183 H N 1.623 120.734 119.070 0.068 0.000 2.289 183 H HA -0.207 4.348 4.556 -0.002 0.000 0.296 183 H C 1.732 177.059 175.328 -0.000 0.000 1.091 183 H CA 2.088 58.151 56.048 0.024 0.000 1.274 183 H CB 0.033 29.800 29.762 0.008 0.000 1.364 183 H HN 0.282 nan 8.280 nan 0.000 0.490 184 N N 0.684 119.314 118.700 -0.118 0.000 2.396 184 N HA -0.066 4.672 4.740 -0.002 0.000 0.180 184 N C 1.612 177.041 175.510 -0.136 0.000 1.028 184 N CA 0.761 53.724 53.050 -0.144 0.000 0.893 184 N CB -0.059 38.389 38.487 -0.064 0.000 0.967 184 N HN 0.466 nan 8.380 nan 0.000 0.440 185 K N 0.328 120.632 120.400 -0.160 0.000 2.379 185 K HA 0.067 4.385 4.320 -0.002 0.000 0.194 185 K C 0.355 176.898 176.600 -0.095 0.000 1.031 185 K CA -0.073 56.125 56.287 -0.149 0.000 1.037 185 K CB 0.381 32.729 32.500 -0.254 0.000 0.824 185 K HN -0.053 nan 8.250 nan 0.000 0.516 186 K N 2.268 122.604 120.400 -0.107 0.000 2.412 186 K HA 0.029 4.347 4.320 -0.002 0.000 0.284 186 K C -0.540 176.017 176.600 -0.071 0.000 1.046 186 K CA 0.074 56.318 56.287 -0.073 0.000 0.999 186 K CB 0.449 32.909 32.500 -0.066 0.000 0.941 186 K HN -0.065 nan 8.250 nan 0.000 0.474 187 R N 4.055 124.527 120.500 -0.048 0.000 2.298 187 R HA 0.119 4.457 4.340 -0.002 0.000 0.310 187 R C -0.325 175.945 176.300 -0.049 0.000 1.068 187 R CA -0.189 55.882 56.100 -0.049 0.000 0.957 187 R CB 0.771 31.029 30.300 -0.070 0.000 1.003 187 R HN 0.452 nan 8.270 nan 0.000 0.454 188 K N 2.685 123.061 120.400 -0.041 0.000 2.360 188 K HA 0.314 4.633 4.320 -0.002 0.000 0.235 188 K C -0.141 176.439 176.600 -0.035 0.000 1.077 188 K CA -0.341 55.928 56.287 -0.030 0.000 1.035 188 K CB 1.701 34.191 32.500 -0.017 0.000 1.623 188 K HN 0.791 nan 8.250 nan 0.000 0.462 194 Y N 1.242 121.528 120.300 -0.023 0.000 2.408 194 Y HA 0.671 5.220 4.550 -0.002 0.000 0.324 194 Y C 1.385 177.262 175.900 -0.038 0.000 1.302 194 Y CA 0.012 58.096 58.100 -0.027 0.000 1.384 194 Y CB 1.436 39.882 38.460 -0.023 0.000 1.367 194 Y HN 0.545 nan 8.280 nan 0.000 0.525 195 S N -0.036 115.749 115.700 0.141 0.000 2.669 195 S HA 0.503 4.972 4.470 -0.002 0.000 0.270 195 S C 1.014 175.634 174.600 0.033 0.000 1.225 195 S CA -0.336 57.884 58.200 0.033 0.000 0.991 195 S CB 1.276 64.475 63.200 -0.001 0.000 0.987 195 S HN 0.837 nan 8.310 nan 0.000 0.552 196 A N 1.332 124.136 122.820 -0.026 0.000 1.933 196 A HA 0.128 4.447 4.320 -0.002 0.000 0.218 196 A C 2.139 179.783 177.584 0.102 0.000 1.175 196 A CA 1.719 53.772 52.037 0.028 0.000 0.628 196 A CB -1.782 17.224 19.000 0.011 0.000 0.814 196 A HN 1.140 nan 8.150 nan 0.000 0.444 197 G N -0.584 108.299 108.800 0.138 0.000 2.408 197 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.217 197 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.217 197 G C 1.411 176.330 174.900 0.031 0.000 1.150 197 G CA 0.920 46.124 45.100 0.173 0.000 0.776 197 G HN 0.651 nan 8.290 nan 0.000 0.542 198 E N 0.225 120.445 120.200 0.034 0.000 2.077 198 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 198 E C 2.775 179.329 176.600 -0.076 0.000 0.989 198 E CA 0.642 57.039 56.400 -0.005 0.000 0.800 198 E CB -0.079 29.669 29.700 0.080 0.000 0.746 198 E HN 0.371 nan 8.360 nan 0.000 0.452 199 R N 0.443 120.910 120.500 -0.055 0.000 2.075 199 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 199 R C 2.529 178.759 176.300 -0.117 0.000 1.126 199 R CA 0.953 57.005 56.100 -0.080 0.000 0.963 199 R CB -0.391 29.892 30.300 -0.029 0.000 0.858 199 R HN 0.225 nan 8.270 nan 0.000 0.435 200 I N 1.410 121.866 120.570 -0.189 0.000 2.226 200 I HA -0.240 3.928 4.170 -0.002 0.000 0.245 200 I C 2.232 178.196 176.117 -0.255 0.000 1.100 200 I CA 1.258 62.324 61.300 -0.391 0.000 1.374 200 I CB 0.051 37.499 38.000 -0.920 0.000 1.057 200 I HN 0.040 nan 8.210 nan 0.000 0.413 201 V N -1.678 118.157 119.914 -0.133 0.000 2.515 201 V HA -0.228 3.891 4.120 -0.002 0.000 0.250 201 V C 2.182 178.252 176.094 -0.040 0.000 1.058 201 V CA 2.119 64.415 62.300 -0.007 0.000 1.064 201 V CB -0.998 30.846 31.823 0.034 0.000 0.675 201 V HN 0.453 nan 8.190 nan 0.000 0.461 202 D N 0.876 121.225 120.400 -0.085 0.000 2.097 202 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 202 D C 1.931 178.193 176.300 -0.063 0.000 0.989 202 D CA 2.112 56.056 54.000 -0.093 0.000 0.827 202 D CB -0.321 40.386 40.800 -0.155 0.000 0.966 202 D HN 0.518 nan 8.370 nan 0.000 0.456 203 I N 0.408 120.940 120.570 -0.063 0.000 2.127 203 I HA -0.260 3.908 4.170 -0.002 0.000 0.241 203 I C 2.215 178.327 176.117 -0.007 0.000 1.075 203 I CA 0.657 61.940 61.300 -0.029 0.000 1.334 203 I CB -0.217 37.782 38.000 -0.002 0.000 1.040 203 I HN 0.145 nan 8.210 nan 0.000 0.405 204 I N 0.879 121.445 120.570 -0.006 0.000 2.252 204 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 204 I C 2.838 178.974 176.117 0.031 0.000 1.102 204 I CA 1.555 62.881 61.300 0.043 0.000 1.385 204 I CB -1.586 36.487 38.000 0.121 0.000 1.064 204 I HN 0.178 nan 8.210 nan 0.000 0.414 205 A N 0.628 123.456 122.820 0.013 0.000 1.898 205 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 205 A C 2.431 180.011 177.584 -0.006 0.000 1.181 205 A CA 2.251 54.288 52.037 -0.000 0.000 0.620 205 A CB -1.038 17.955 19.000 -0.013 0.000 0.819 205 A HN 0.395 nan 8.150 nan 0.000 0.442 206 T N -0.238 114.309 114.554 -0.013 0.000 2.746 206 T HA -0.153 4.195 4.350 -0.002 0.000 0.267 206 T C 1.667 176.365 174.700 -0.004 0.000 1.039 206 T CA 1.742 63.834 62.100 -0.014 0.000 1.142 206 T CB -0.418 68.437 68.868 -0.022 0.000 0.866 206 T HN 0.618 nan 8.240 nan 0.000 0.444 207 D N 0.606 121.010 120.400 0.005 0.000 2.144 207 D HA -0.036 4.603 4.640 -0.002 0.000 0.199 207 D C 1.909 178.216 176.300 0.012 0.000 0.984 207 D CA 0.696 54.704 54.000 0.014 0.000 0.834 207 D CB -0.286 40.532 40.800 0.031 0.000 0.955 207 D HN 0.372 nan 8.370 nan 0.000 0.465 208 I N 0.147 120.723 120.570 0.010 0.000 2.179 208 I HA -0.207 3.961 4.170 -0.002 0.000 0.242 208 I C 1.171 177.287 176.117 -0.001 0.000 1.088 208 I CA 0.974 62.276 61.300 0.005 0.000 1.357 208 I CB -0.266 37.735 38.000 0.000 0.000 1.051 208 I HN -0.025 nan 8.210 nan 0.000 0.409 209 Q N 1.967 121.764 119.800 -0.004 0.000 3.223 209 Q HA 0.261 4.599 4.340 -0.002 0.000 0.299 209 Q C 0.506 176.502 176.000 -0.006 0.000 1.385 209 Q CA 0.569 56.368 55.803 -0.007 0.000 0.942 209 Q CB -0.712 28.021 28.738 -0.009 0.000 1.748 209 Q HN 0.581 nan 8.270 nan 0.000 0.523 210 T N 0.000 114.552 114.554 -0.004 0.000 3.816 210 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 210 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 210 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658