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 2z5c_1_C DATA FIRST_RESID 33 DATA SEQUENCE LGSTAIGIAT KEGVVLGVEK RXXXXXXXXX XXEKIVEIDR HIGCAMSXXT DATA SEQUENCE ADARSMIEHA RTAAVTHNLY YDEDINVESL TQSVCDLALR FXXXXXXXXX DATA SEQUENCE XXXXXXXVAL LIAGHDADDG YQLFHAEPSG TFYRYNAKAI GSGSEGAQAE DATA SEQUENCE LLNEWHSSLT LKEAELLVLK ILKQVMEEKL DENNAQLSCI TKQDGFKIYD DATA SEQUENCE NEKTAELIKE LKEKEAAE 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.873 176.870 0.005 0.000 1.165 33 L CA 0.000 54.843 54.840 0.005 0.000 0.813 33 L CB 0.000 42.061 42.059 0.004 0.000 0.961 34 G N 0.316 109.119 108.800 0.006 0.000 2.442 34 G HA2 0.357 4.318 3.960 0.001 0.000 0.249 34 G HA3 0.357 4.318 3.960 0.001 0.000 0.249 34 G C -0.085 174.815 174.900 0.001 0.000 1.263 34 G CA 0.221 45.324 45.100 0.006 0.000 0.846 34 G HN 0.322 nan 8.290 nan 0.000 0.555 35 S N 0.333 116.033 115.700 0.000 0.000 2.646 35 S HA 0.519 4.990 4.470 0.001 0.000 0.276 35 S C 0.738 175.332 174.600 -0.010 0.000 1.222 35 S CA -0.535 57.663 58.200 -0.004 0.000 1.014 35 S CB 0.800 64.000 63.200 -0.001 0.000 0.991 35 S HN 0.586 nan 8.310 nan 0.000 0.533 36 T N 3.074 117.620 114.554 -0.013 0.000 2.916 36 T HA 0.544 4.895 4.350 0.001 0.000 0.303 36 T C -0.180 174.506 174.700 -0.023 0.000 1.025 36 T CA 0.201 62.288 62.100 -0.022 0.000 1.142 36 T CB 0.553 69.410 68.868 -0.019 0.000 0.947 36 T HN 0.897 nan 8.240 nan 0.000 0.544 37 A N 3.567 126.365 122.820 -0.037 0.000 2.517 37 A HA 0.748 5.069 4.320 0.001 0.000 0.297 37 A C -1.161 176.390 177.584 -0.056 0.000 1.050 37 A CA -0.662 51.354 52.037 -0.036 0.000 0.694 37 A CB 1.119 20.102 19.000 -0.028 0.000 1.277 37 A HN 0.768 nan 8.150 nan 0.000 0.400 38 I N 1.406 121.949 120.570 -0.044 0.000 2.533 38 I HA 0.637 4.808 4.170 0.001 0.000 0.290 38 I C 0.424 176.519 176.117 -0.037 0.000 1.056 38 I CA -0.395 60.874 61.300 -0.051 0.000 1.057 38 I CB 2.692 40.671 38.000 -0.036 0.000 1.240 38 I HN 0.812 nan 8.210 nan 0.000 0.423 39 G N 6.568 115.339 108.800 -0.048 0.000 2.542 39 G HA2 0.827 4.787 3.960 0.001 0.000 0.311 39 G HA3 0.827 4.787 3.960 0.001 0.000 0.311 39 G C -1.192 173.694 174.900 -0.023 0.000 1.298 39 G CA -0.386 44.701 45.100 -0.022 0.000 0.973 39 G HN 0.448 nan 8.290 nan 0.000 0.487 40 I N 1.645 122.224 120.570 0.016 0.000 2.500 40 I HA 0.444 4.615 4.170 0.001 0.000 0.286 40 I C 0.401 176.571 176.117 0.088 0.000 1.063 40 I CA -0.850 60.483 61.300 0.056 0.000 1.062 40 I CB 2.045 40.119 38.000 0.124 0.000 1.223 40 I HN 0.615 nan 8.210 nan 0.000 0.435 41 A N 4.510 127.378 122.820 0.080 0.000 2.340 41 A HA 0.818 5.139 4.320 0.001 0.000 0.268 41 A C 0.182 177.934 177.584 0.280 0.000 1.100 41 A CA -0.062 52.054 52.037 0.133 0.000 0.803 41 A CB 0.818 19.862 19.000 0.073 0.000 1.043 41 A HN 0.763 nan 8.150 nan 0.000 0.488 42 T N -1.510 113.111 114.554 0.112 0.000 2.654 42 T HA 0.500 4.851 4.350 0.001 0.000 0.289 42 T C 0.478 175.150 174.700 -0.045 0.000 1.062 42 T CA -0.230 61.903 62.100 0.055 0.000 1.041 42 T CB 1.135 69.961 68.868 -0.070 0.000 1.417 42 T HN 0.590 nan 8.240 nan 0.000 0.510 43 K N 0.470 120.842 120.400 -0.047 0.000 2.444 43 K HA 0.108 4.428 4.320 0.001 0.000 0.193 43 K C 0.486 177.003 176.600 -0.138 0.000 1.024 43 K CA 0.492 56.794 56.287 0.024 0.000 1.077 43 K CB -0.213 32.340 32.500 0.088 0.000 0.833 43 K HN 0.929 nan 8.250 nan 0.000 0.517 44 E N 0.065 120.049 120.200 -0.359 0.000 4.052 44 E HA 0.411 4.762 4.350 0.001 0.000 0.219 44 E C -0.496 175.785 176.600 -0.533 0.000 1.166 44 E CA -0.643 55.537 56.400 -0.367 0.000 1.338 44 E CB 0.213 29.842 29.700 -0.118 0.000 1.212 44 E HN 0.233 nan 8.360 nan 0.000 0.432 45 G N 0.174 108.226 108.800 -1.246 0.000 2.742 45 G HA2 -0.076 3.885 3.960 0.001 0.000 0.686 45 G HA3 -0.076 3.885 3.960 0.001 0.000 0.686 45 G C -0.713 174.025 174.900 -0.269 0.000 1.220 45 G CA -0.597 44.166 45.100 -0.560 0.000 0.783 45 G HN 0.265 nan 8.290 nan 0.000 0.646 46 V N 0.807 120.742 119.914 0.036 0.000 2.612 46 V HA 0.744 4.864 4.120 0.001 0.000 0.301 46 V C 0.553 176.689 176.094 0.069 0.000 1.046 46 V CA -0.861 61.495 62.300 0.093 0.000 0.946 46 V CB 1.785 33.720 31.823 0.187 0.000 1.003 46 V HN 0.979 nan 8.190 nan 0.000 0.459 47 V N 5.260 125.199 119.914 0.041 0.000 2.407 47 V HA 0.423 4.543 4.120 0.001 0.000 0.291 47 V C -0.702 175.385 176.094 -0.012 0.000 1.018 47 V CA -0.494 61.803 62.300 -0.004 0.000 0.842 47 V CB 1.482 33.304 31.823 -0.001 0.000 0.996 47 V HN 0.532 nan 8.190 nan 0.000 0.426 48 L N 4.519 125.722 121.223 -0.033 0.000 2.295 48 L HA 0.885 5.226 4.340 0.001 0.000 0.285 48 L C 0.599 177.428 176.870 -0.069 0.000 1.035 48 L CA 0.057 54.889 54.840 -0.014 0.000 0.806 48 L CB 1.423 43.517 42.059 0.057 0.000 1.214 48 L HN 0.731 nan 8.230 nan 0.000 0.426 49 G N 2.044 110.817 108.800 -0.045 0.000 2.571 49 G HA2 0.730 4.691 3.960 0.001 0.000 0.304 49 G HA3 0.730 4.691 3.960 0.001 0.000 0.304 49 G C -1.295 173.589 174.900 -0.026 0.000 1.314 49 G CA -0.473 44.598 45.100 -0.049 0.000 0.975 49 G HN 0.570 nan 8.290 nan 0.000 0.485 50 V N -1.369 118.533 119.914 -0.020 0.000 3.160 50 V HA 0.726 4.847 4.120 0.001 0.000 0.310 50 V C -0.445 175.645 176.094 -0.006 0.000 1.181 50 V CA -1.288 61.006 62.300 -0.011 0.000 1.047 50 V CB 1.998 33.819 31.823 -0.002 0.000 1.068 50 V HN 0.787 nan 8.190 nan 0.000 0.441 51 E N 0.856 121.054 120.200 -0.004 0.000 2.105 51 E HA 0.247 4.597 4.350 0.001 0.000 0.285 51 E C 0.531 177.133 176.600 0.003 0.000 1.055 51 E CA -0.372 56.027 56.400 -0.000 0.000 0.843 51 E CB 1.427 31.126 29.700 -0.002 0.000 1.067 51 E HN 0.736 nan 8.360 nan 0.000 0.398 52 K N 3.535 123.938 120.400 0.006 0.000 2.057 52 K HA -0.119 4.202 4.320 0.001 0.000 0.207 52 K C 1.253 177.858 176.600 0.008 0.000 1.049 52 K CA 0.765 57.057 56.287 0.009 0.000 0.931 52 K CB 0.005 32.511 32.500 0.011 0.000 0.714 52 K HN 0.330 nan 8.250 nan 0.000 0.440 66 K N 3.218 123.634 120.400 0.025 0.000 2.438 66 K HA 0.423 4.743 4.320 0.001 0.000 0.206 66 K C -0.127 176.491 176.600 0.030 0.000 1.081 66 K CA 0.065 56.365 56.287 0.021 0.000 1.053 66 K CB 0.840 33.349 32.500 0.015 0.000 0.908 66 K HN 0.388 nan 8.250 nan 0.000 0.556 67 I N 1.401 122.001 120.570 0.050 0.000 2.418 67 I HA 0.284 4.454 4.170 0.001 0.000 0.287 67 I C -1.177 174.999 176.117 0.100 0.000 1.008 67 I CA -1.140 60.212 61.300 0.087 0.000 1.104 67 I CB 2.139 40.216 38.000 0.129 0.000 1.264 67 I HN -0.288 nan 8.210 nan 0.000 0.438 68 V N 5.506 125.440 119.914 0.033 0.000 2.925 68 V HA 0.513 4.633 4.120 0.001 0.000 0.311 68 V C -0.804 175.167 176.094 -0.206 0.000 1.104 68 V CA -0.383 61.906 62.300 -0.018 0.000 0.954 68 V CB 2.164 33.971 31.823 -0.026 0.000 1.022 68 V HN 0.870 nan 8.190 nan 0.000 0.427 69 E N 3.653 123.725 120.200 -0.213 0.000 2.259 69 E HA 0.371 4.721 4.350 0.001 0.000 0.281 69 E C -0.129 176.316 176.600 -0.258 0.000 1.027 69 E CA -0.347 55.786 56.400 -0.446 0.000 0.838 69 E CB 1.703 31.290 29.700 -0.188 0.000 1.066 69 E HN 0.710 nan 8.360 nan 0.000 0.401 70 I N 2.934 123.326 120.570 -0.298 0.000 2.810 70 I HA 0.146 4.317 4.170 0.001 0.000 0.262 70 I C 0.513 176.569 176.117 -0.102 0.000 1.131 70 I CA 0.603 61.801 61.300 -0.170 0.000 1.453 70 I CB 0.407 38.297 38.000 -0.182 0.000 1.161 70 I HN 0.574 nan 8.210 nan 0.000 0.444 71 D N -2.092 118.240 120.400 -0.112 0.000 2.677 71 D HA 0.260 4.900 4.640 0.001 0.000 0.298 71 D C 0.529 176.890 176.300 0.100 0.000 1.250 71 D CA -0.585 53.441 54.000 0.044 0.000 0.888 71 D CB 1.277 42.189 40.800 0.187 0.000 1.397 71 D HN -0.268 nan 8.370 nan 0.000 0.461 72 R N -0.560 120.072 120.500 0.220 0.000 2.152 72 R HA -0.119 4.222 4.340 0.001 0.000 0.232 72 R C 1.097 177.579 176.300 0.303 0.000 1.117 72 R CA 1.104 57.342 56.100 0.229 0.000 0.981 72 R CB -0.147 30.258 30.300 0.175 0.000 0.870 72 R HN 0.431 nan 8.270 nan 0.000 0.451 73 H N -1.457 117.682 119.070 0.115 0.000 2.487 73 H HA 0.309 4.865 4.556 0.001 0.000 0.290 73 H C -0.384 175.020 175.328 0.128 0.000 1.081 73 H CA -0.245 55.889 56.048 0.142 0.000 1.116 73 H CB -0.125 29.711 29.762 0.123 0.000 1.560 73 H HN 0.028 nan 8.280 nan 0.000 0.548 74 I N 0.527 120.981 120.570 -0.193 0.000 2.675 74 I HA 0.321 4.492 4.170 0.001 0.000 0.284 74 I C -0.110 175.746 176.117 -0.435 0.000 1.285 74 I CA -0.736 60.379 61.300 -0.308 0.000 1.079 74 I CB 2.046 39.756 38.000 -0.484 0.000 1.318 74 I HN 0.251 nan 8.210 nan 0.000 0.439 75 G N 3.630 112.140 108.800 -0.484 0.000 2.705 75 G HA2 0.802 4.763 3.960 0.001 0.000 0.299 75 G HA3 0.802 4.763 3.960 0.001 0.000 0.299 75 G C -0.902 173.793 174.900 -0.342 0.000 1.315 75 G CA -0.634 43.883 45.100 -0.973 0.000 1.045 75 G HN 0.876 nan 8.290 nan 0.000 0.517 76 C N -2.158 116.996 119.300 -0.243 0.000 3.239 76 C HA 0.887 5.347 4.460 0.001 0.000 0.329 76 C C -0.233 174.748 174.990 -0.016 0.000 1.252 76 C CA -0.322 58.651 59.018 -0.076 0.000 1.323 76 C CB 0.921 28.612 27.740 -0.082 0.000 1.663 76 C HN 1.510 nan 8.230 nan 0.000 0.487 77 A N 4.600 127.431 122.820 0.019 0.000 2.355 77 A HA 0.970 5.291 4.320 0.001 0.000 0.324 77 A C -0.423 177.171 177.584 0.017 0.000 1.117 77 A CA -0.570 51.482 52.037 0.024 0.000 0.785 77 A CB 1.208 20.224 19.000 0.028 0.000 1.254 77 A HN 1.640 nan 8.150 nan 0.000 0.453 78 M N 0.622 120.230 119.600 0.014 0.000 2.619 78 M HA 0.660 5.141 4.480 0.001 0.000 0.297 78 M C -0.144 176.162 176.300 0.011 0.000 1.229 78 M CA -0.566 54.743 55.300 0.014 0.000 0.860 78 M CB 1.692 34.297 32.600 0.010 0.000 1.741 78 M HN 0.471 nan 8.290 nan 0.000 0.462 83 A N 0.454 123.277 122.820 0.005 0.000 2.548 83 A HA 0.414 4.734 4.320 0.001 0.000 0.236 83 A C 0.944 178.530 177.584 0.004 0.000 1.246 83 A CA 0.046 52.086 52.037 0.005 0.000 0.993 83 A CB 0.146 19.149 19.000 0.006 0.000 1.209 83 A HN 0.252 nan 8.150 nan 0.000 0.570 84 D N 0.930 121.331 120.400 0.003 0.000 2.363 84 D HA 0.188 4.828 4.640 0.001 0.000 0.220 84 D C 1.648 177.947 176.300 -0.002 0.000 0.994 84 D CA 0.993 54.994 54.000 0.001 0.000 0.890 84 D CB 0.056 40.857 40.800 0.002 0.000 0.906 84 D HN 0.433 nan 8.370 nan 0.000 0.530 85 A N 1.063 123.882 122.820 -0.001 0.000 1.975 85 A HA -0.079 4.241 4.320 0.001 0.000 0.215 85 A C 2.016 179.598 177.584 -0.002 0.000 1.170 85 A CA 0.325 52.360 52.037 -0.005 0.000 0.656 85 A CB -0.069 18.928 19.000 -0.004 0.000 0.821 85 A HN -0.016 nan 8.150 nan 0.000 0.449 86 R N 1.088 121.590 120.500 0.002 0.000 2.154 86 R HA -0.148 4.192 4.340 0.001 0.000 0.248 86 R C 2.071 178.378 176.300 0.012 0.000 1.155 86 R CA 1.834 57.937 56.100 0.006 0.000 0.979 86 R CB -1.334 28.971 30.300 0.007 0.000 0.869 86 R HN 0.592 nan 8.270 nan 0.000 0.452 87 S N 0.963 116.670 115.700 0.011 0.000 2.395 87 S HA -0.009 4.461 4.470 0.001 0.000 0.225 87 S C 2.075 176.695 174.600 0.034 0.000 1.027 87 S CA 0.811 59.023 58.200 0.021 0.000 0.965 87 S CB -0.150 63.055 63.200 0.008 0.000 0.812 87 S HN 0.179 nan 8.310 nan 0.000 0.482 88 M N 1.023 120.627 119.600 0.007 0.000 2.099 88 M HA -0.033 4.447 4.480 0.001 0.000 0.262 88 M C 1.845 178.164 176.300 0.031 0.000 1.067 88 M CA 1.243 56.544 55.300 0.002 0.000 1.124 88 M CB -0.358 32.224 32.600 -0.031 0.000 1.353 88 M HN 0.217 nan 8.290 nan 0.000 0.410 89 I N 0.206 120.781 120.570 0.007 0.000 2.118 89 I HA -0.317 3.853 4.170 0.001 0.000 0.241 89 I C 2.247 178.371 176.117 0.012 0.000 1.070 89 I CA 1.852 63.149 61.300 -0.004 0.000 1.327 89 I CB -1.458 36.534 38.000 -0.014 0.000 1.034 89 I HN 0.407 nan 8.210 nan 0.000 0.405 90 E N 0.065 120.281 120.200 0.027 0.000 2.077 90 E HA -0.290 4.060 4.350 0.001 0.000 0.193 90 E C 2.277 178.898 176.600 0.035 0.000 0.989 90 E CA 1.569 57.984 56.400 0.025 0.000 0.800 90 E CB -0.165 29.552 29.700 0.027 0.000 0.746 90 E HN 0.547 nan 8.360 nan 0.000 0.452 91 H N -0.264 118.790 119.070 -0.026 0.000 2.256 91 H HA -0.080 4.476 4.556 0.001 0.000 0.299 91 H C 1.861 177.168 175.328 -0.036 0.000 1.071 91 H CA 2.301 58.332 56.048 -0.028 0.000 1.280 91 H CB -0.496 29.246 29.762 -0.034 0.000 1.370 91 H HN 0.249 nan 8.280 nan 0.000 0.490 92 A N 1.349 124.232 122.820 0.104 0.000 1.893 92 A HA -0.391 3.929 4.320 0.001 0.000 0.222 92 A C 2.407 179.963 177.584 -0.048 0.000 1.309 92 A CA 2.705 54.743 52.037 0.003 0.000 0.681 92 A CB -1.006 17.981 19.000 -0.021 0.000 0.842 92 A HN 0.607 nan 8.150 nan 0.000 0.468 93 R N -1.503 118.974 120.500 -0.039 0.000 2.096 93 R HA -0.130 4.210 4.340 0.001 0.000 0.240 93 R C 2.364 178.643 176.300 -0.035 0.000 1.139 93 R CA 1.944 58.026 56.100 -0.031 0.000 0.952 93 R CB -1.111 29.176 30.300 -0.021 0.000 0.854 93 R HN 0.670 nan 8.270 nan 0.000 0.436 94 T N 1.084 115.595 114.554 -0.072 0.000 2.684 94 T HA -0.191 4.160 4.350 0.001 0.000 0.267 94 T C 2.003 176.651 174.700 -0.086 0.000 1.036 94 T CA 1.585 63.631 62.100 -0.090 0.000 1.148 94 T CB -0.315 68.457 68.868 -0.160 0.000 0.863 94 T HN 0.426 nan 8.240 nan 0.000 0.436 95 A N 1.560 124.295 122.820 -0.142 0.000 1.877 95 A HA 0.167 4.488 4.320 0.001 0.000 0.216 95 A C 2.699 180.300 177.584 0.029 0.000 1.186 95 A CA 1.912 53.900 52.037 -0.082 0.000 0.620 95 A CB -1.273 17.662 19.000 -0.108 0.000 0.822 95 A HN 0.516 nan 8.150 nan 0.000 0.443 96 A N -0.468 122.368 122.820 0.025 0.000 1.865 96 A HA -0.082 4.238 4.320 0.001 0.000 0.217 96 A C 2.251 179.915 177.584 0.133 0.000 1.191 96 A CA 2.148 54.240 52.037 0.092 0.000 0.623 96 A CB -1.160 17.884 19.000 0.072 0.000 0.826 96 A HN 0.486 nan 8.150 nan 0.000 0.444 97 V N -0.116 119.848 119.914 0.084 0.000 2.343 97 V HA -0.226 3.895 4.120 0.001 0.000 0.247 97 V C 2.729 178.889 176.094 0.110 0.000 1.051 97 V CA 2.422 64.770 62.300 0.079 0.000 1.036 97 V CB -1.471 30.379 31.823 0.044 0.000 0.654 97 V HN 0.640 nan 8.190 nan 0.000 0.451 98 T N -0.816 113.813 114.554 0.126 0.000 2.652 98 T HA -0.289 4.062 4.350 0.001 0.000 0.267 98 T C 1.877 176.742 174.700 0.276 0.000 1.039 98 T CA 2.245 64.464 62.100 0.199 0.000 1.153 98 T CB -0.452 68.481 68.868 0.109 0.000 0.863 98 T HN 0.687 nan 8.240 nan 0.000 0.428 99 H N 1.664 120.839 119.070 0.175 0.000 2.319 99 H HA -0.110 4.447 4.556 0.001 0.000 0.299 99 H C 2.365 177.856 175.328 0.271 0.000 1.092 99 H CA 2.072 58.276 56.048 0.260 0.000 1.302 99 H CB -0.404 29.461 29.762 0.173 0.000 1.373 99 H HN 0.248 nan 8.280 nan 0.000 0.497 100 N N 0.107 118.926 118.700 0.198 0.000 2.043 100 N HA -0.159 4.581 4.740 0.001 0.000 0.193 100 N C 2.071 177.575 175.510 -0.011 0.000 1.037 100 N CA 1.495 54.603 53.050 0.097 0.000 0.851 100 N CB -0.668 37.874 38.487 0.091 0.000 1.027 100 N HN 0.413 nan 8.380 nan 0.000 0.422 101 L N -0.098 121.105 121.223 -0.034 0.000 1.997 101 L HA -0.195 4.146 4.340 0.001 0.000 0.216 101 L C 1.851 178.489 176.870 -0.388 0.000 1.074 101 L CA 1.821 56.540 54.840 -0.202 0.000 0.763 101 L CB -1.056 40.858 42.059 -0.241 0.000 0.890 101 L HN 0.301 nan 8.230 nan 0.000 0.434 102 Y N -2.620 117.543 120.300 -0.228 0.000 2.373 102 Y HA -0.188 4.362 4.550 0.000 0.000 0.293 102 Y C 1.664 177.185 175.900 -0.631 0.000 1.129 102 Y CA 1.423 59.264 58.100 -0.432 0.000 1.226 102 Y CB -0.170 37.984 38.460 -0.510 0.000 1.000 102 Y HN 0.225 nan 8.280 nan 0.000 0.549 103 Y N -1.466 118.735 120.300 -0.165 0.000 2.444 103 Y HA 0.136 4.686 4.550 0.000 0.000 0.252 103 Y C 0.592 176.420 175.900 -0.120 0.000 1.091 103 Y CA -0.181 57.804 58.100 -0.192 0.000 1.276 103 Y CB 0.349 38.562 38.460 -0.411 0.000 1.170 103 Y HN -0.069 nan 8.280 nan 0.000 0.517 104 D N 1.729 122.127 120.400 -0.004 0.000 2.723 104 D HA -0.198 4.442 4.640 0.001 0.000 0.236 104 D C -0.246 176.070 176.300 0.026 0.000 1.138 104 D CA 1.362 55.358 54.000 -0.007 0.000 0.676 104 D CB -0.768 40.018 40.800 -0.023 0.000 1.069 104 D HN 0.684 nan 8.370 nan 0.000 0.430 105 E N -1.123 119.107 120.200 0.051 0.000 2.445 105 E HA 0.433 4.783 4.350 0.001 0.000 0.279 105 E C -1.227 175.395 176.600 0.036 0.000 1.018 105 E CA -0.993 55.433 56.400 0.044 0.000 0.816 105 E CB 0.750 30.496 29.700 0.077 0.000 1.356 105 E HN -0.123 nan 8.360 nan 0.000 0.462 106 D N 1.319 121.654 120.400 -0.109 0.000 2.414 106 D HA 0.175 4.816 4.640 0.001 0.000 0.242 106 D C 0.084 176.329 176.300 -0.091 0.000 1.129 106 D CA 0.017 53.781 54.000 -0.392 0.000 0.885 106 D CB 0.656 40.916 40.800 -0.900 0.000 1.198 106 D HN 0.386 nan 8.370 nan 0.000 0.437 107 I N 1.690 122.282 120.570 0.036 0.000 2.638 107 I HA -0.043 4.127 4.170 0.001 0.000 0.286 107 I C 0.726 176.896 176.117 0.089 0.000 1.088 107 I CA -0.394 60.872 61.300 -0.057 0.000 1.397 107 I CB 0.502 38.447 38.000 -0.092 0.000 1.414 107 I HN 0.219 nan 8.210 nan 0.000 0.566 108 N N 5.732 124.365 118.700 -0.112 0.000 2.386 108 N HA -0.057 4.684 4.740 0.001 0.000 0.273 108 N C 1.035 176.501 175.510 -0.074 0.000 1.331 108 N CA -0.007 53.002 53.050 -0.067 0.000 0.891 108 N CB 0.978 39.386 38.487 -0.131 0.000 1.139 108 N HN 0.513 nan 8.380 nan 0.000 0.487 109 V N 3.534 123.435 119.914 -0.021 0.000 2.546 109 V HA -0.224 3.896 4.120 0.001 0.000 0.254 109 V C 2.265 178.187 176.094 -0.287 0.000 1.076 109 V CA 1.666 63.908 62.300 -0.096 0.000 1.087 109 V CB -0.544 31.323 31.823 0.073 0.000 0.674 109 V HN 0.704 nan 8.190 nan 0.000 0.470 110 E N -0.001 120.098 120.200 -0.169 0.000 2.046 110 E HA -0.175 4.175 4.350 0.001 0.000 0.190 110 E C 2.513 178.881 176.600 -0.387 0.000 0.982 110 E CA 1.214 57.418 56.400 -0.327 0.000 0.800 110 E CB -0.100 29.644 29.700 0.074 0.000 0.756 110 E HN 0.536 nan 8.360 nan 0.000 0.449 111 S N 0.876 116.437 115.700 -0.232 0.000 2.365 111 S HA -0.162 4.309 4.470 0.001 0.000 0.225 111 S C 1.927 176.366 174.600 -0.268 0.000 1.039 111 S CA 0.921 58.990 58.200 -0.219 0.000 1.033 111 S CB -0.368 62.718 63.200 -0.191 0.000 0.887 111 S HN 0.315 nan 8.310 nan 0.000 0.447 112 L N 1.308 122.365 121.223 -0.276 0.000 2.042 112 L HA -0.109 4.232 4.340 0.001 0.000 0.210 112 L C 2.093 178.745 176.870 -0.363 0.000 1.076 112 L CA 2.272 56.956 54.840 -0.259 0.000 0.749 112 L CB -1.855 40.071 42.059 -0.223 0.000 0.893 112 L HN 0.365 nan 8.230 nan 0.000 0.432 113 T N -0.836 113.359 114.554 -0.597 0.000 2.951 113 T HA -0.162 4.188 4.350 0.001 0.000 0.268 113 T C 1.771 175.961 174.700 -0.851 0.000 1.073 113 T CA 0.988 62.608 62.100 -0.800 0.000 1.134 113 T CB 0.078 68.181 68.868 -1.274 0.000 0.884 113 T HN 0.364 nan 8.240 nan 0.000 0.479 114 Q N 0.726 120.085 119.800 -0.735 0.000 2.050 114 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 114 Q C 2.672 178.522 176.000 -0.250 0.000 0.980 114 Q CA 1.356 56.883 55.803 -0.459 0.000 0.840 114 Q CB -0.251 28.344 28.738 -0.239 0.000 0.898 114 Q HN 0.343 nan 8.270 nan 0.000 0.424 115 S N -0.899 114.686 115.700 -0.192 0.000 2.387 115 S HA -0.138 4.332 4.470 0.001 0.000 0.230 115 S C 1.723 176.287 174.600 -0.059 0.000 1.035 115 S CA 1.261 59.423 58.200 -0.063 0.000 1.014 115 S CB -0.081 63.111 63.200 -0.013 0.000 0.836 115 S HN 0.250 nan 8.310 nan 0.000 0.466 116 V N -0.292 119.543 119.914 -0.130 0.000 2.951 116 V HA -0.065 4.056 4.120 0.001 0.000 0.255 116 V C 2.263 178.261 176.094 -0.160 0.000 1.088 116 V CA 1.031 63.251 62.300 -0.133 0.000 1.109 116 V CB -0.503 31.242 31.823 -0.129 0.000 0.724 116 V HN 0.591 nan 8.190 nan 0.000 0.471 117 C N -0.458 118.736 119.300 -0.177 0.000 2.492 117 C HA -0.068 4.393 4.460 0.001 0.000 0.279 117 C C 2.586 177.534 174.990 -0.070 0.000 1.335 117 C CA 0.501 59.451 59.018 -0.114 0.000 1.734 117 C CB -0.644 27.046 27.740 -0.083 0.000 2.027 117 C HN 0.573 nan 8.230 nan 0.000 0.496 118 D N 0.776 121.131 120.400 -0.074 0.000 2.133 118 D HA -0.138 4.502 4.640 0.001 0.000 0.195 118 D C 2.100 178.358 176.300 -0.070 0.000 0.997 118 D CA 0.995 54.965 54.000 -0.049 0.000 0.840 118 D CB -0.343 40.429 40.800 -0.047 0.000 0.947 118 D HN 0.324 nan 8.370 nan 0.000 0.452 119 L N 0.519 121.653 121.223 -0.148 0.000 2.017 119 L HA -0.184 4.156 4.340 0.001 0.000 0.208 119 L C 2.343 179.161 176.870 -0.088 0.000 1.073 119 L CA 1.767 56.488 54.840 -0.199 0.000 0.745 119 L CB -0.806 41.024 42.059 -0.381 0.000 0.894 119 L HN -0.029 nan 8.230 nan 0.000 0.432 120 A N -0.362 122.422 122.820 -0.061 0.000 1.898 120 A HA -0.192 4.128 4.320 0.001 0.000 0.216 120 A C 2.227 179.863 177.584 0.086 0.000 1.181 120 A CA 1.118 53.155 52.037 0.001 0.000 0.620 120 A CB -0.685 18.295 19.000 -0.033 0.000 0.819 120 A HN 0.469 nan 8.150 nan 0.000 0.442 121 L N -0.501 120.757 121.223 0.060 0.000 2.129 121 L HA -0.171 4.169 4.340 0.001 0.000 0.212 121 L C 0.774 177.817 176.870 0.288 0.000 1.087 121 L CA 1.205 56.120 54.840 0.125 0.000 0.757 121 L CB -0.307 41.790 42.059 0.062 0.000 0.896 121 L HN 0.432 nan 8.230 nan 0.000 0.434 122 R N 0.517 121.113 120.500 0.161 0.000 3.171 122 R HA 0.236 4.577 4.340 0.001 0.000 0.241 122 R C -0.072 176.263 176.300 0.058 0.000 1.421 122 R CA -0.431 55.707 56.100 0.063 0.000 1.444 122 R CB -0.444 29.843 30.300 -0.021 0.000 1.247 122 R HN 0.057 nan 8.270 nan 0.000 0.636 141 A N 1.914 124.745 122.820 0.020 0.000 2.289 141 A HA 0.809 5.129 4.320 0.001 0.000 0.298 141 A C -0.857 176.772 177.584 0.075 0.000 1.208 141 A CA -0.167 51.903 52.037 0.054 0.000 0.845 141 A CB 0.465 19.525 19.000 0.100 0.000 1.125 141 A HN 0.478 nan 8.150 nan 0.000 0.517 142 L N 2.549 123.831 121.223 0.098 0.000 2.362 142 L HA 0.487 4.827 4.340 0.001 0.000 0.271 142 L C -0.771 176.199 176.870 0.167 0.000 1.002 142 L CA -0.481 54.413 54.840 0.090 0.000 0.818 142 L CB 2.066 44.139 42.059 0.024 0.000 1.298 142 L HN 0.594 nan 8.230 nan 0.000 0.420 143 L N 4.302 125.586 121.223 0.101 0.000 2.313 143 L HA 0.486 4.827 4.340 0.001 0.000 0.273 143 L C -0.500 176.422 176.870 0.088 0.000 1.028 143 L CA -0.226 54.676 54.840 0.103 0.000 0.871 143 L CB 1.193 43.275 42.059 0.038 0.000 1.242 143 L HN 0.476 nan 8.230 nan 0.000 0.434 144 I N 2.997 123.642 120.570 0.126 0.000 2.365 144 I HA 0.500 4.670 4.170 0.001 0.000 0.291 144 I C 0.311 176.532 176.117 0.174 0.000 1.004 144 I CA -0.039 61.313 61.300 0.086 0.000 1.311 144 I CB 1.587 39.591 38.000 0.007 0.000 1.401 144 I HN 0.568 nan 8.210 nan 0.000 0.491 145 A N 4.861 127.750 122.820 0.114 0.000 2.359 145 A HA 0.890 5.211 4.320 0.001 0.000 0.303 145 A C -0.365 177.301 177.584 0.137 0.000 1.066 145 A CA -0.395 51.739 52.037 0.161 0.000 0.730 145 A CB 1.419 20.515 19.000 0.159 0.000 1.211 145 A HN 0.823 nan 8.150 nan 0.000 0.439 146 G N 0.591 109.492 108.800 0.168 0.000 2.684 146 G HA2 0.549 4.509 3.960 0.001 0.000 0.290 146 G HA3 0.549 4.509 3.960 0.001 0.000 0.290 146 G C -1.674 173.331 174.900 0.175 0.000 1.425 146 G CA -0.467 44.708 45.100 0.125 0.000 0.822 146 G HN 0.865 nan 8.290 nan 0.000 0.482 147 H N 0.531 119.651 119.070 0.084 0.000 2.476 147 H HA 0.579 5.136 4.556 0.001 0.000 0.328 147 H C -1.048 174.313 175.328 0.056 0.000 1.073 147 H CA -0.149 55.867 56.048 -0.052 0.000 1.229 147 H CB 2.042 31.681 29.762 -0.205 0.000 1.432 147 H HN 0.716 nan 8.280 nan 0.000 0.477 148 D N 2.481 122.603 120.400 -0.463 0.000 2.714 148 D HA 0.409 5.049 4.640 0.001 0.000 0.278 148 D C -0.229 175.827 176.300 -0.407 0.000 1.102 148 D CA -0.616 53.263 54.000 -0.203 0.000 1.108 148 D CB 0.702 41.496 40.800 -0.010 0.000 1.444 148 D HN 0.331 nan 8.370 nan 0.000 0.568 149 A N -0.706 122.040 122.820 -0.122 0.000 2.465 149 A HA 0.247 4.567 4.320 0.001 0.000 0.255 149 A C 0.507 178.055 177.584 -0.060 0.000 1.274 149 A CA -0.050 51.953 52.037 -0.056 0.000 0.920 149 A CB -0.296 18.716 19.000 0.020 0.000 1.033 149 A HN 0.419 nan 8.150 nan 0.000 0.516 150 D N -0.241 120.108 120.400 -0.085 0.000 2.490 150 D HA 0.074 4.714 4.640 0.001 0.000 0.244 150 D C -0.094 176.176 176.300 -0.050 0.000 0.979 150 D CA 0.839 54.811 54.000 -0.048 0.000 0.924 150 D CB 0.322 41.104 40.800 -0.030 0.000 1.075 150 D HN 0.213 nan 8.370 nan 0.000 0.488 151 D N -0.452 119.899 120.400 -0.082 0.000 2.760 151 D HA 0.308 4.948 4.640 0.001 0.000 0.314 151 D C 1.023 177.252 176.300 -0.118 0.000 1.464 151 D CA 0.116 54.081 54.000 -0.059 0.000 0.797 151 D CB 0.797 41.591 40.800 -0.009 0.000 1.149 151 D HN 0.157 nan 8.370 nan 0.000 0.455 152 G N 0.972 109.608 108.800 -0.273 0.000 2.596 152 G HA2 -0.358 3.603 3.960 0.001 0.000 0.334 152 G HA3 -0.358 3.603 3.960 0.001 0.000 0.334 152 G C -0.033 174.597 174.900 -0.450 0.000 1.351 152 G CA 0.012 44.796 45.100 -0.526 0.000 0.965 152 G HN 0.305 nan 8.290 nan 0.000 0.533 153 Y N 1.631 121.938 120.300 0.012 0.000 2.610 153 Y HA 0.460 5.010 4.550 0.001 0.000 0.332 153 Y C 1.255 177.165 175.900 0.017 0.000 1.201 153 Y CA 0.946 59.096 58.100 0.083 0.000 1.465 153 Y CB 0.510 39.063 38.460 0.155 0.000 1.283 153 Y HN 0.591 nan 8.280 nan 0.000 0.563 154 Q N 1.980 121.866 119.800 0.143 0.000 2.435 154 Q HA 0.662 5.002 4.340 0.001 0.000 0.282 154 Q C -2.020 173.968 176.000 -0.019 0.000 1.020 154 Q CA -1.147 54.641 55.803 -0.025 0.000 0.820 154 Q CB 2.967 31.701 28.738 -0.006 0.000 1.436 154 Q HN 0.554 nan 8.270 nan 0.000 0.395 155 L N 1.385 122.469 121.223 -0.231 0.000 2.455 155 L HA 0.708 5.049 4.340 0.001 0.000 0.264 155 L C -2.090 174.648 176.870 -0.220 0.000 0.968 155 L CA -0.135 54.663 54.840 -0.070 0.000 0.827 155 L CB 1.570 43.612 42.059 -0.029 0.000 1.317 155 L HN 0.610 nan 8.230 nan 0.000 0.407 156 F N 2.623 122.669 119.950 0.159 0.000 2.603 156 F HA 0.501 5.028 4.527 0.001 0.000 0.317 156 F C -0.511 175.450 175.800 0.269 0.000 1.066 156 F CA -0.606 57.547 58.000 0.255 0.000 0.941 156 F CB 1.875 40.992 39.000 0.196 0.000 1.291 156 F HN 0.523 nan 8.300 nan 0.000 0.472 157 H N 0.995 120.331 119.070 0.443 0.000 2.505 157 H HA 0.791 5.347 4.556 0.001 0.000 0.338 157 H C -1.627 173.850 175.328 0.247 0.000 1.057 157 H CA -0.907 55.285 56.048 0.239 0.000 1.202 157 H CB 1.550 31.387 29.762 0.127 0.000 1.466 157 H HN 0.798 nan 8.280 nan 0.000 0.499 158 A N 5.312 128.131 122.820 -0.003 0.000 2.285 158 A HA 0.274 4.595 4.320 0.001 0.000 0.310 158 A C -0.391 177.041 177.584 -0.253 0.000 1.266 158 A CA -0.728 51.236 52.037 -0.123 0.000 0.832 158 A CB 0.872 19.845 19.000 -0.045 0.000 1.163 158 A HN 0.866 nan 8.150 nan 0.000 0.499 159 E N 2.851 122.849 120.200 -0.338 0.000 2.319 159 E HA 0.266 4.616 4.350 0.001 0.000 0.268 159 E C -1.579 174.951 176.600 -0.118 0.000 1.050 159 E CA -1.859 54.404 56.400 -0.228 0.000 0.878 159 E CB 1.187 30.755 29.700 -0.220 0.000 1.066 159 E HN 0.395 nan 8.360 nan 0.000 0.406 160 P HA -0.244 nan 4.420 nan 0.000 0.217 160 P C 1.331 178.581 177.300 -0.084 0.000 1.148 160 P CA 1.345 64.411 63.100 -0.057 0.000 0.828 160 P CB 0.090 31.768 31.700 -0.036 0.000 0.783 161 S N -0.989 114.646 115.700 -0.108 0.000 2.402 161 S HA -0.097 4.374 4.470 0.001 0.000 0.233 161 S C 1.830 176.350 174.600 -0.134 0.000 1.030 161 S CA 1.613 59.724 58.200 -0.148 0.000 1.003 161 S CB -1.626 61.492 63.200 -0.138 0.000 0.813 161 S HN 0.339 nan 8.310 nan 0.000 0.477 162 G N 0.436 109.173 108.800 -0.105 0.000 2.157 162 G HA2 -0.216 3.745 3.960 0.001 0.000 0.239 162 G HA3 -0.216 3.745 3.960 0.001 0.000 0.239 162 G C 0.207 175.073 174.900 -0.058 0.000 0.982 162 G CA 0.467 45.525 45.100 -0.071 0.000 0.650 162 G HN 1.444 nan 8.290 nan 0.000 0.527 163 T N -0.536 113.936 114.554 -0.138 0.000 2.889 163 T HA 0.720 5.070 4.350 0.001 0.000 0.291 163 T C -0.136 174.366 174.700 -0.330 0.000 0.995 163 T CA -0.075 61.874 62.100 -0.253 0.000 1.092 163 T CB 1.516 70.179 68.868 -0.341 0.000 0.954 163 T HN 1.520 nan 8.240 nan 0.000 0.506 164 F N 0.787 120.420 119.950 -0.527 0.000 2.576 164 F HA 0.812 5.339 4.527 0.001 0.000 0.313 164 F C -2.014 173.531 175.800 -0.424 0.000 1.078 164 F CA -1.955 55.787 58.000 -0.430 0.000 0.921 164 F CB 1.211 40.110 39.000 -0.168 0.000 1.232 164 F HN 0.587 nan 8.300 nan 0.000 0.459 165 Y N 0.432 120.873 120.300 0.235 0.000 2.553 165 Y HA 0.639 5.190 4.550 0.001 0.000 0.347 165 Y C -0.207 175.892 175.900 0.331 0.000 1.019 165 Y CA -1.635 56.544 58.100 0.132 0.000 1.032 165 Y CB 1.623 40.121 38.460 0.063 0.000 1.284 165 Y HN 0.553 nan 8.280 nan 0.000 0.466 166 R N 1.127 121.749 120.500 0.202 0.000 2.582 166 R HA 0.486 4.826 4.340 0.001 0.000 0.271 166 R C -1.449 174.738 176.300 -0.188 0.000 1.078 166 R CA -0.329 55.712 56.100 -0.098 0.000 1.127 166 R CB 0.435 30.588 30.300 -0.245 0.000 1.038 166 R HN 0.748 nan 8.270 nan 0.000 0.500 167 Y N -0.754 119.424 120.300 -0.203 0.000 2.744 167 Y HA 0.192 4.743 4.550 0.001 0.000 0.330 167 Y C 0.289 175.989 175.900 -0.334 0.000 1.263 167 Y CA -0.826 57.142 58.100 -0.221 0.000 1.065 167 Y CB 2.140 40.513 38.460 -0.145 0.000 1.306 167 Y HN 0.546 nan 8.280 nan 0.000 0.459 168 N N -0.366 118.160 118.700 -0.291 0.000 2.129 168 N HA 0.544 5.284 4.740 0.001 0.000 0.222 168 N C -1.214 173.862 175.510 -0.723 0.000 1.303 168 N CA 0.218 52.866 53.050 -0.670 0.000 0.897 168 N CB 1.738 39.408 38.487 -1.362 0.000 1.093 168 N HN 0.525 nan 8.380 nan 0.000 0.501 169 A N 0.713 123.286 122.820 -0.411 0.000 2.566 169 A HA 0.763 5.083 4.320 0.001 0.000 0.297 169 A C -1.564 175.923 177.584 -0.162 0.000 1.059 169 A CA -0.440 51.453 52.037 -0.239 0.000 0.691 169 A CB 1.734 20.614 19.000 -0.200 0.000 1.282 169 A HN -0.005 nan 8.150 nan 0.000 0.401 170 K N 0.248 120.537 120.400 -0.184 0.000 2.589 170 K HA 0.723 5.043 4.320 0.001 0.000 0.265 170 K C -1.523 174.929 176.600 -0.248 0.000 0.935 170 K CA 0.474 56.569 56.287 -0.321 0.000 0.850 170 K CB 1.913 34.070 32.500 -0.571 0.000 1.372 170 K HN 1.888 nan 8.250 nan 0.000 0.420 171 A N 4.055 126.716 122.820 -0.265 0.000 2.393 171 A HA 0.848 5.168 4.320 0.001 0.000 0.306 171 A C -1.007 176.435 177.584 -0.236 0.000 1.050 171 A CA -0.762 51.161 52.037 -0.190 0.000 0.724 171 A CB 0.399 19.328 19.000 -0.117 0.000 1.248 171 A HN 0.763 nan 8.150 nan 0.000 0.424 172 I N -0.676 119.780 120.570 -0.191 0.000 2.828 172 I HA 0.960 5.131 4.170 0.001 0.000 0.302 172 I C 0.358 176.426 176.117 -0.081 0.000 1.101 172 I CA -0.199 60.999 61.300 -0.170 0.000 1.031 172 I CB 2.188 40.064 38.000 -0.207 0.000 1.231 172 I HN 1.776 nan 8.210 nan 0.000 0.427 173 G N 3.390 112.161 108.800 -0.047 0.000 2.451 173 G HA2 -0.196 3.764 3.960 0.001 0.000 0.208 173 G HA3 -0.196 3.764 3.960 0.001 0.000 0.208 173 G C 0.379 175.266 174.900 -0.022 0.000 1.248 173 G CA 0.213 45.298 45.100 -0.025 0.000 0.989 173 G HN 1.418 nan 8.290 nan 0.000 0.559 174 S N -0.802 114.888 115.700 -0.016 0.000 2.377 174 S HA 0.305 4.776 4.470 0.001 0.000 0.223 174 S C 1.947 176.540 174.600 -0.013 0.000 1.030 174 S CA 1.791 59.984 58.200 -0.011 0.000 0.970 174 S CB -0.042 63.154 63.200 -0.006 0.000 0.830 174 S HN 2.180 nan 8.310 nan 0.000 0.473 175 G N 1.429 110.220 108.800 -0.016 0.000 4.084 175 G HA2 0.411 4.371 3.960 0.001 0.000 0.293 175 G HA3 0.411 4.371 3.960 0.001 0.000 0.293 175 G C 0.711 175.597 174.900 -0.023 0.000 1.303 175 G CA 0.184 45.275 45.100 -0.015 0.000 1.289 175 G HN 0.597 nan 8.290 nan 0.000 0.609 176 S N -0.728 114.953 115.700 -0.031 0.000 2.492 176 S HA -0.023 4.448 4.470 0.001 0.000 0.218 176 S C 1.795 176.368 174.600 -0.045 0.000 1.016 176 S CA 0.672 58.843 58.200 -0.049 0.000 0.916 176 S CB -0.014 63.144 63.200 -0.071 0.000 0.791 176 S HN 0.574 nan 8.310 nan 0.000 0.513 177 E N 1.733 121.916 120.200 -0.028 0.000 2.107 177 E HA 0.050 4.400 4.350 0.001 0.000 0.191 177 E C 2.161 178.753 176.600 -0.014 0.000 0.982 177 E CA 0.948 57.337 56.400 -0.019 0.000 0.809 177 E CB -1.130 28.564 29.700 -0.010 0.000 0.756 177 E HN 0.489 nan 8.360 nan 0.000 0.459 178 G N 1.965 110.758 108.800 -0.012 0.000 2.587 178 G HA2 -0.346 3.615 3.960 0.001 0.000 0.217 178 G HA3 -0.346 3.615 3.960 0.001 0.000 0.217 178 G C 1.848 176.744 174.900 -0.007 0.000 1.240 178 G CA 1.795 46.891 45.100 -0.007 0.000 0.794 178 G HN 0.454 nan 8.290 nan 0.000 0.580 179 A N -0.083 122.729 122.820 -0.014 0.000 1.908 179 A HA -0.122 4.198 4.320 0.001 0.000 0.218 179 A C 2.352 179.929 177.584 -0.012 0.000 1.181 179 A CA 2.409 54.438 52.037 -0.013 0.000 0.627 179 A CB -0.544 18.442 19.000 -0.023 0.000 0.818 179 A HN 0.455 nan 8.150 nan 0.000 0.445 180 Q N -0.040 119.745 119.800 -0.024 0.000 2.181 180 Q HA -0.062 4.278 4.340 0.001 0.000 0.205 180 Q C 1.968 177.971 176.000 0.005 0.000 0.980 180 Q CA 2.004 57.793 55.803 -0.024 0.000 0.862 180 Q CB -0.597 28.115 28.738 -0.042 0.000 0.905 180 Q HN 0.579 nan 8.270 nan 0.000 0.429 181 A N 0.191 123.016 122.820 0.008 0.000 1.851 181 A HA -0.226 4.095 4.320 0.001 0.000 0.216 181 A C 2.072 179.675 177.584 0.031 0.000 1.195 181 A CA 1.800 53.849 52.037 0.019 0.000 0.622 181 A CB -0.934 18.074 19.000 0.014 0.000 0.831 181 A HN 0.441 nan 8.150 nan 0.000 0.444 182 E N -0.074 120.142 120.200 0.027 0.000 2.097 182 E HA -0.167 4.184 4.350 0.001 0.000 0.196 182 E C 1.903 178.538 176.600 0.057 0.000 1.000 182 E CA 1.130 57.552 56.400 0.037 0.000 0.804 182 E CB -0.387 29.329 29.700 0.027 0.000 0.740 182 E HN 0.599 nan 8.360 nan 0.000 0.454 183 L N -0.156 121.099 121.223 0.054 0.000 1.989 183 L HA -0.206 4.135 4.340 0.001 0.000 0.211 183 L C 2.453 179.401 176.870 0.129 0.000 1.071 183 L CA 0.950 55.840 54.840 0.085 0.000 0.749 183 L CB -0.493 41.591 42.059 0.042 0.000 0.890 183 L HN 0.303 nan 8.230 nan 0.000 0.431 184 L N 0.966 122.246 121.223 0.095 0.000 2.012 184 L HA -0.245 4.096 4.340 0.001 0.000 0.210 184 L C 1.876 178.825 176.870 0.132 0.000 1.073 184 L CA 2.384 57.289 54.840 0.108 0.000 0.748 184 L CB -0.833 41.266 42.059 0.068 0.000 0.891 184 L HN 0.646 nan 8.230 nan 0.000 0.431 185 N N -1.612 117.148 118.700 0.101 0.000 2.322 185 N HA -0.043 4.697 4.740 0.001 0.000 0.216 185 N C 0.630 176.200 175.510 0.101 0.000 1.144 185 N CA -0.058 53.047 53.050 0.091 0.000 0.830 185 N CB 0.419 38.940 38.487 0.057 0.000 1.034 185 N HN 0.509 nan 8.380 nan 0.000 0.484 186 E N -0.680 119.603 120.200 0.139 0.000 2.568 186 E HA 0.020 4.371 4.350 0.001 0.000 0.220 186 E C -0.791 175.913 176.600 0.172 0.000 0.869 186 E CA -0.462 56.020 56.400 0.136 0.000 1.268 186 E CB 0.314 30.075 29.700 0.101 0.000 1.252 186 E HN 0.292 nan 8.360 nan 0.000 0.606 187 W N 3.275 124.612 121.300 0.062 0.000 2.238 187 W HA 0.119 4.780 4.660 0.001 0.000 0.321 187 W C 0.096 176.672 176.519 0.096 0.000 1.293 187 W CA 0.627 57.985 57.345 0.022 0.000 1.204 187 W CB 0.352 29.815 29.460 0.005 0.000 1.167 187 W HN 0.083 nan 8.180 nan 0.000 0.553 188 H N 0.105 118.449 119.070 -1.210 0.000 3.014 188 H HA 0.354 4.911 4.556 0.001 0.000 0.337 188 H C -0.138 174.260 175.328 -1.549 0.000 1.320 188 H CA -0.608 54.747 56.048 -1.155 0.000 1.128 188 H CB 0.938 30.422 29.762 -0.462 0.000 1.862 188 H HN 0.143 nan 8.280 nan 0.000 0.536 189 S N 0.327 115.505 115.700 -0.870 0.000 2.859 189 S HA 0.182 4.652 4.470 0.001 0.000 0.245 189 S C 0.101 174.556 174.600 -0.242 0.000 1.008 189 S CA 0.301 58.184 58.200 -0.528 0.000 1.089 189 S CB -0.547 62.618 63.200 -0.058 0.000 0.798 189 S HN 0.519 nan 8.310 nan 0.000 0.477 190 S N -0.038 115.490 115.700 -0.287 0.000 2.684 190 S HA 0.346 4.816 4.470 0.001 0.000 0.268 190 S C 0.314 174.803 174.600 -0.184 0.000 1.075 190 S CA -0.553 57.589 58.200 -0.095 0.000 1.184 190 S CB -0.020 63.226 63.200 0.076 0.000 1.129 190 S HN 0.501 nan 8.310 nan 0.000 0.630 191 L N 3.533 124.410 121.223 -0.577 0.000 2.714 191 L HA -0.062 4.278 4.340 0.001 0.000 0.301 191 L C 1.119 177.859 176.870 -0.216 0.000 1.248 191 L CA 0.297 54.859 54.840 -0.463 0.000 0.885 191 L CB 0.128 41.807 42.059 -0.633 0.000 1.143 191 L HN 0.313 nan 8.230 nan 0.000 0.500 192 T N 0.396 114.872 114.554 -0.130 0.000 2.847 192 T HA 0.238 4.588 4.350 0.001 0.000 0.279 192 T C 0.839 175.494 174.700 -0.074 0.000 0.984 192 T CA -0.919 61.131 62.100 -0.082 0.000 0.988 192 T CB 1.327 70.165 68.868 -0.050 0.000 1.040 192 T HN 0.469 nan 8.240 nan 0.000 0.528 193 L N 0.575 121.760 121.223 -0.062 0.000 2.046 193 L HA 0.099 4.440 4.340 0.001 0.000 0.208 193 L C 2.632 179.496 176.870 -0.011 0.000 1.077 193 L CA 1.900 56.715 54.840 -0.042 0.000 0.747 193 L CB -0.912 41.122 42.059 -0.042 0.000 0.896 193 L HN 0.890 nan 8.230 nan 0.000 0.432 194 K N -0.644 119.747 120.400 -0.015 0.000 2.097 194 K HA -0.204 4.116 4.320 0.001 0.000 0.206 194 K C 1.979 178.577 176.600 -0.004 0.000 1.049 194 K CA 1.578 57.862 56.287 -0.005 0.000 0.933 194 K CB -0.043 32.449 32.500 -0.015 0.000 0.717 194 K HN 0.413 nan 8.250 nan 0.000 0.442 195 E N -0.057 120.131 120.200 -0.020 0.000 2.031 195 E HA -0.205 4.145 4.350 0.001 0.000 0.193 195 E C 1.920 178.514 176.600 -0.011 0.000 0.994 195 E CA 1.460 57.846 56.400 -0.022 0.000 0.800 195 E CB -0.179 29.491 29.700 -0.049 0.000 0.752 195 E HN 0.437 nan 8.360 nan 0.000 0.447 196 A N 1.054 123.864 122.820 -0.016 0.000 1.873 196 A HA -0.321 3.999 4.320 0.001 0.000 0.218 196 A C 1.978 179.582 177.584 0.033 0.000 1.193 196 A CA 1.988 54.034 52.037 0.015 0.000 0.629 196 A CB -0.714 18.300 19.000 0.022 0.000 0.826 196 A HN 0.235 nan 8.150 nan 0.000 0.447 197 E N -0.632 119.594 120.200 0.043 0.000 2.068 197 E HA -0.258 4.092 4.350 0.001 0.000 0.207 197 E C 1.956 178.589 176.600 0.055 0.000 1.032 197 E CA 1.769 58.213 56.400 0.074 0.000 0.839 197 E CB -0.333 29.431 29.700 0.106 0.000 0.758 197 E HN 0.606 nan 8.360 nan 0.000 0.457 198 L N 0.407 121.653 121.223 0.037 0.000 2.056 198 L HA -0.182 4.158 4.340 0.001 0.000 0.207 198 L C 2.469 179.355 176.870 0.026 0.000 1.078 198 L CA 0.732 55.589 54.840 0.028 0.000 0.749 198 L CB -0.229 41.840 42.059 0.017 0.000 0.901 198 L HN 0.213 nan 8.230 nan 0.000 0.433 199 L N -0.934 120.305 121.223 0.026 0.000 2.012 199 L HA -0.266 4.075 4.340 0.001 0.000 0.210 199 L C 2.512 179.401 176.870 0.031 0.000 1.073 199 L CA 1.264 56.122 54.840 0.030 0.000 0.748 199 L CB -0.169 41.912 42.059 0.037 0.000 0.891 199 L HN 0.039 nan 8.230 nan 0.000 0.431 200 V N -0.364 119.568 119.914 0.031 0.000 2.255 200 V HA -0.345 3.776 4.120 0.001 0.000 0.247 200 V C 2.454 178.558 176.094 0.017 0.000 1.051 200 V CA 1.490 63.803 62.300 0.021 0.000 1.018 200 V CB -0.525 31.306 31.823 0.013 0.000 0.641 200 V HN 0.333 nan 8.190 nan 0.000 0.445 201 L N 0.137 121.374 121.223 0.024 0.000 2.021 201 L HA -0.246 4.095 4.340 0.001 0.000 0.215 201 L C 2.436 179.317 176.870 0.018 0.000 1.074 201 L CA 2.368 57.222 54.840 0.023 0.000 0.760 201 L CB -1.321 40.756 42.059 0.030 0.000 0.889 201 L HN 0.450 nan 8.230 nan 0.000 0.433 202 K N -0.301 120.110 120.400 0.019 0.000 2.002 202 K HA -0.184 4.137 4.320 0.001 0.000 0.209 202 K C 2.013 178.621 176.600 0.014 0.000 1.048 202 K CA 1.539 57.835 56.287 0.016 0.000 0.930 202 K CB -0.028 32.482 32.500 0.018 0.000 0.714 202 K HN 0.191 nan 8.250 nan 0.000 0.438 203 I N 1.543 122.121 120.570 0.014 0.000 2.264 203 I HA -0.284 3.887 4.170 0.001 0.000 0.248 203 I C 2.391 178.510 176.117 0.004 0.000 1.111 203 I CA 1.339 62.645 61.300 0.010 0.000 1.382 203 I CB -1.129 36.876 38.000 0.009 0.000 1.060 203 I HN 0.295 nan 8.210 nan 0.000 0.418 204 L N 0.628 121.853 121.223 0.004 0.000 2.056 204 L HA -0.216 4.125 4.340 0.001 0.000 0.207 204 L C 2.733 179.605 176.870 0.004 0.000 1.078 204 L CA 1.437 56.278 54.840 0.002 0.000 0.749 204 L CB -0.439 41.621 42.059 0.003 0.000 0.901 204 L HN 0.249 nan 8.230 nan 0.000 0.433 205 K N 0.082 120.486 120.400 0.007 0.000 2.025 205 K HA -0.255 4.065 4.320 0.001 0.000 0.207 205 K C 2.146 178.750 176.600 0.005 0.000 1.049 205 K CA 1.429 57.720 56.287 0.007 0.000 0.933 205 K CB -0.076 32.428 32.500 0.008 0.000 0.714 205 K HN 0.125 nan 8.250 nan 0.000 0.438 206 Q N 0.011 119.814 119.800 0.006 0.000 2.133 206 Q HA -0.185 4.156 4.340 0.001 0.000 0.208 206 Q C 1.848 177.849 176.000 0.003 0.000 0.991 206 Q CA 2.335 58.141 55.803 0.005 0.000 0.867 206 Q CB 0.009 28.751 28.738 0.006 0.000 0.911 206 Q HN 0.428 nan 8.270 nan 0.000 0.417 207 V N -3.153 116.761 119.914 0.001 0.000 3.644 207 V HA 0.241 4.362 4.120 0.001 0.000 0.267 207 V C 0.835 176.928 176.094 -0.001 0.000 1.277 207 V CA -0.067 62.232 62.300 -0.002 0.000 1.096 207 V CB -0.059 31.761 31.823 -0.005 0.000 0.828 207 V HN 0.164 nan 8.190 nan 0.000 0.446 208 M N 1.565 121.165 119.600 0.000 0.000 2.245 208 M HA 0.205 4.685 4.480 0.001 0.000 0.344 208 M C 1.539 177.839 176.300 0.001 0.000 1.170 208 M CA 0.191 55.491 55.300 0.001 0.000 1.135 208 M CB 0.857 33.458 32.600 0.002 0.000 1.574 208 M HN 0.323 nan 8.290 nan 0.000 0.452 209 E N 2.672 122.873 120.200 0.001 0.000 2.012 209 E HA -0.181 4.170 4.350 0.001 0.000 0.197 209 E C 0.303 176.904 176.600 0.003 0.000 1.007 209 E CA 1.547 57.948 56.400 0.002 0.000 0.816 209 E CB -0.461 29.240 29.700 0.002 0.000 0.762 209 E HN 0.777 nan 8.360 nan 0.000 0.451 210 E N 1.386 121.588 120.200 0.003 0.000 2.700 210 E HA 0.278 4.629 4.350 0.001 0.000 0.253 210 E C 0.253 176.855 176.600 0.004 0.000 1.175 210 E CA -0.786 55.616 56.400 0.004 0.000 1.010 210 E CB 1.150 30.853 29.700 0.004 0.000 1.284 210 E HN -0.169 nan 8.360 nan 0.000 0.557 211 K N -0.294 120.109 120.400 0.005 0.000 2.188 211 K HA 0.110 4.431 4.320 0.001 0.000 0.246 211 K C -0.471 176.133 176.600 0.006 0.000 1.026 211 K CA -0.374 55.916 56.287 0.005 0.000 0.871 211 K CB 0.274 32.777 32.500 0.005 0.000 1.042 211 K HN 0.357 nan 8.250 nan 0.000 0.509 212 L N 3.166 124.394 121.223 0.007 0.000 2.301 212 L HA 0.251 4.592 4.340 0.001 0.000 0.278 212 L C -1.419 175.457 176.870 0.011 0.000 1.022 212 L CA -0.122 54.724 54.840 0.009 0.000 0.854 212 L CB 0.675 42.740 42.059 0.010 0.000 1.226 212 L HN 0.626 nan 8.230 nan 0.000 0.429 213 D N 1.947 122.354 120.400 0.011 0.000 2.493 213 D HA 0.217 4.858 4.640 0.001 0.000 0.239 213 D C 0.418 176.727 176.300 0.016 0.000 1.049 213 D CA -0.660 53.347 54.000 0.013 0.000 1.008 213 D CB 0.697 41.503 40.800 0.010 0.000 1.398 213 D HN 0.419 nan 8.370 nan 0.000 0.513 214 E N 0.201 120.412 120.200 0.018 0.000 2.526 214 E HA -0.202 4.148 4.350 0.001 0.000 0.205 214 E C -0.189 176.425 176.600 0.022 0.000 1.104 214 E CA 0.706 57.121 56.400 0.024 0.000 0.899 214 E CB -0.427 29.288 29.700 0.026 0.000 0.838 214 E HN 0.395 nan 8.360 nan 0.000 0.564 215 N N 0.715 119.426 118.700 0.017 0.000 2.294 215 N HA -0.020 4.720 4.740 0.001 0.000 0.186 215 N C 0.567 176.085 175.510 0.014 0.000 1.107 215 N CA 0.693 53.752 53.050 0.015 0.000 0.884 215 N CB 0.367 38.861 38.487 0.013 0.000 1.030 215 N HN 0.314 nan 8.380 nan 0.000 0.482 216 N N -0.783 117.925 118.700 0.013 0.000 2.143 216 N HA 0.298 5.039 4.740 0.001 0.000 0.222 216 N C -0.460 175.056 175.510 0.009 0.000 1.264 216 N CA -0.177 52.880 53.050 0.010 0.000 0.897 216 N CB 0.624 39.116 38.487 0.009 0.000 1.092 216 N HN -0.021 nan 8.380 nan 0.000 0.516 217 A N -0.108 122.719 122.820 0.011 0.000 2.423 217 A HA 0.755 5.075 4.320 0.001 0.000 0.304 217 A C -1.308 176.283 177.584 0.012 0.000 1.104 217 A CA -0.545 51.498 52.037 0.009 0.000 0.757 217 A CB 2.003 21.009 19.000 0.009 0.000 1.313 217 A HN 0.123 nan 8.150 nan 0.000 0.423 218 Q N 0.933 120.735 119.800 0.003 0.000 2.340 218 Q HA 0.619 4.960 4.340 0.001 0.000 0.276 218 Q C -2.108 173.866 176.000 -0.043 0.000 1.048 218 Q CA -0.538 55.264 55.803 -0.002 0.000 0.832 218 Q CB 1.785 30.524 28.738 0.002 0.000 1.373 218 Q HN 0.758 nan 8.270 nan 0.000 0.409 219 L N 1.882 123.059 121.223 -0.077 0.000 2.322 219 L HA 0.745 5.085 4.340 0.001 0.000 0.269 219 L C -0.423 176.092 176.870 -0.592 0.000 1.012 219 L CA -0.542 54.143 54.840 -0.258 0.000 0.815 219 L CB 2.091 44.062 42.059 -0.146 0.000 1.295 219 L HN 0.923 nan 8.230 nan 0.000 0.438 220 S N 0.408 115.638 115.700 -0.784 0.000 2.588 220 S HA 0.738 5.208 4.470 0.001 0.000 0.269 220 S C -0.922 173.243 174.600 -0.724 0.000 1.157 220 S CA -0.839 56.815 58.200 -0.909 0.000 0.824 220 S CB 1.841 64.771 63.200 -0.449 0.000 1.126 220 S HN 0.943 nan 8.310 nan 0.000 0.464 221 C N 0.283 119.254 119.300 -0.549 0.000 3.288 221 C HA 0.921 5.381 4.460 0.001 0.000 0.318 221 C C -1.285 173.657 174.990 -0.080 0.000 1.356 221 C CA -0.727 58.186 59.018 -0.175 0.000 1.359 221 C CB 0.110 27.847 27.740 -0.005 0.000 1.688 221 C HN 1.549 nan 8.230 nan 0.000 0.467 222 I N 1.723 122.369 120.570 0.126 0.000 2.545 222 I HA 0.859 5.030 4.170 0.001 0.000 0.292 222 I C -0.198 176.092 176.117 0.289 0.000 1.040 222 I CA 0.082 61.528 61.300 0.243 0.000 1.068 222 I CB 2.295 40.540 38.000 0.408 0.000 1.251 222 I HN 1.275 nan 8.210 nan 0.000 0.424 223 T N 2.713 117.428 114.554 0.268 0.000 2.903 223 T HA 0.378 4.729 4.350 0.001 0.000 0.299 223 T C 0.631 175.437 174.700 0.176 0.000 1.093 223 T CA -0.732 61.550 62.100 0.303 0.000 1.002 223 T CB 1.718 70.677 68.868 0.151 0.000 1.127 223 T HN 0.862 nan 8.240 nan 0.000 0.488 224 K N 0.435 120.869 120.400 0.058 0.000 2.160 224 K HA -0.189 4.132 4.320 0.001 0.000 0.206 224 K C 1.849 178.385 176.600 -0.107 0.000 1.047 224 K CA 1.843 57.919 56.287 -0.351 0.000 0.930 224 K CB 0.009 32.242 32.500 -0.445 0.000 0.720 224 K HN 0.749 nan 8.250 nan 0.000 0.450 225 Q N -0.732 119.064 119.800 -0.006 0.000 2.394 225 Q HA -0.034 4.306 4.340 0.001 0.000 0.218 225 Q C 0.197 176.217 176.000 0.033 0.000 0.907 225 Q CA 0.609 56.417 55.803 0.008 0.000 0.919 225 Q CB 0.731 29.477 28.738 0.014 0.000 1.051 225 Q HN 0.190 nan 8.270 nan 0.000 0.538 226 D N 0.137 120.568 120.400 0.051 0.000 2.388 226 D HA 0.194 4.834 4.640 0.001 0.000 0.221 226 D C 0.615 176.966 176.300 0.086 0.000 1.133 226 D CA 0.650 54.684 54.000 0.057 0.000 0.831 226 D CB 0.244 41.071 40.800 0.044 0.000 0.962 226 D HN 0.378 nan 8.370 nan 0.000 0.502 227 G N 1.381 110.248 108.800 0.113 0.000 2.564 227 G HA2 -0.337 3.623 3.960 0.001 0.000 0.309 227 G HA3 -0.337 3.623 3.960 0.001 0.000 0.309 227 G C 0.066 175.096 174.900 0.216 0.000 1.320 227 G CA -0.165 45.043 45.100 0.180 0.000 0.941 227 G HN 0.313 nan 8.290 nan 0.000 0.543 228 F N 1.314 121.327 119.950 0.104 0.000 2.406 228 F HA 0.661 5.188 4.527 0.001 0.000 0.327 228 F C 0.715 176.566 175.800 0.085 0.000 1.153 228 F CA 0.284 58.336 58.000 0.086 0.000 1.218 228 F CB 0.849 39.887 39.000 0.063 0.000 1.215 228 F HN 0.555 nan 8.300 nan 0.000 0.570 229 K N 4.980 124.798 120.400 -0.970 0.000 2.557 229 K HA 0.478 4.799 4.320 0.001 0.000 0.261 229 K C -1.649 174.506 176.600 -0.742 0.000 0.932 229 K CA -0.617 55.358 56.287 -0.519 0.000 0.829 229 K CB 2.219 34.647 32.500 -0.120 0.000 1.358 229 K HN 0.512 nan 8.250 nan 0.000 0.430 230 I N 3.382 123.762 120.570 -0.317 0.000 2.378 230 I HA 0.289 4.459 4.170 0.001 0.000 0.291 230 I C -0.679 175.462 176.117 0.039 0.000 0.992 230 I CA -1.013 60.166 61.300 -0.201 0.000 1.154 230 I CB 0.710 38.688 38.000 -0.037 0.000 1.315 230 I HN 0.395 nan 8.210 nan 0.000 0.448 231 Y N 4.891 125.130 120.300 -0.102 0.000 2.442 231 Y HA 0.057 4.608 4.550 0.001 0.000 0.330 231 Y C 0.917 176.795 175.900 -0.037 0.000 1.129 231 Y CA -1.463 56.597 58.100 -0.065 0.000 1.365 231 Y CB -0.086 38.342 38.460 -0.053 0.000 1.233 231 Y HN 0.552 nan 8.280 nan 0.000 0.529 232 D N 1.563 122.040 120.400 0.129 0.000 2.377 232 D HA -0.029 4.612 4.640 0.001 0.000 0.245 232 D C 0.390 176.728 176.300 0.063 0.000 1.196 232 D CA -0.399 53.643 54.000 0.069 0.000 0.962 232 D CB 0.809 41.630 40.800 0.035 0.000 1.127 232 D HN 0.332 nan 8.370 nan 0.000 0.471 233 N N 0.201 118.926 118.700 0.043 0.000 2.334 233 N HA -0.163 4.578 4.740 0.001 0.000 0.187 233 N C 1.189 176.710 175.510 0.019 0.000 1.016 233 N CA 0.984 54.054 53.050 0.033 0.000 0.879 233 N CB -0.103 38.399 38.487 0.024 0.000 0.965 233 N HN 0.427 nan 8.380 nan 0.000 0.438 234 E N 0.880 121.084 120.200 0.007 0.000 2.005 234 E HA -0.021 4.330 4.350 0.001 0.000 0.191 234 E C 1.814 178.397 176.600 -0.029 0.000 0.987 234 E CA 0.784 57.177 56.400 -0.012 0.000 0.814 234 E CB -0.412 29.276 29.700 -0.020 0.000 0.772 234 E HN 0.218 nan 8.360 nan 0.000 0.453 235 K N -0.107 120.256 120.400 -0.062 0.000 2.077 235 K HA -0.201 4.120 4.320 0.001 0.000 0.213 235 K C 2.004 178.563 176.600 -0.069 0.000 1.051 235 K CA 2.128 58.334 56.287 -0.135 0.000 0.929 235 K CB -0.279 32.033 32.500 -0.314 0.000 0.715 235 K HN 0.137 nan 8.250 nan 0.000 0.451 236 T N 0.297 114.862 114.554 0.018 0.000 2.915 236 T HA -0.069 4.281 4.350 0.001 0.000 0.269 236 T C 1.747 176.467 174.700 0.032 0.000 1.071 236 T CA 1.022 63.164 62.100 0.070 0.000 1.132 236 T CB -0.159 68.777 68.868 0.113 0.000 0.878 236 T HN 0.387 nan 8.240 nan 0.000 0.479 237 A N 1.641 124.470 122.820 0.015 0.000 1.902 237 A HA -0.119 4.201 4.320 0.001 0.000 0.217 237 A C 2.199 179.784 177.584 0.001 0.000 1.181 237 A CA 1.642 53.684 52.037 0.008 0.000 0.623 237 A CB -0.538 18.464 19.000 0.003 0.000 0.818 237 A HN 0.423 nan 8.150 nan 0.000 0.443 238 E N 0.119 120.312 120.200 -0.011 0.000 2.012 238 E HA -0.180 4.170 4.350 0.001 0.000 0.197 238 E C 1.956 178.551 176.600 -0.009 0.000 1.007 238 E CA 1.577 57.967 56.400 -0.017 0.000 0.816 238 E CB -0.420 29.259 29.700 -0.035 0.000 0.762 238 E HN 0.600 nan 8.360 nan 0.000 0.451 239 L N 0.342 121.562 121.223 -0.005 0.000 2.043 239 L HA -0.220 4.121 4.340 0.001 0.000 0.212 239 L C 2.414 179.293 176.870 0.016 0.000 1.075 239 L CA 1.109 55.954 54.840 0.009 0.000 0.752 239 L CB -0.530 41.548 42.059 0.031 0.000 0.891 239 L HN 0.203 nan 8.230 nan 0.000 0.432 240 I N -0.284 120.298 120.570 0.019 0.000 2.286 240 I HA -0.287 3.883 4.170 0.001 0.000 0.248 240 I C 2.740 178.863 176.117 0.010 0.000 1.115 240 I CA 1.236 62.546 61.300 0.017 0.000 1.392 240 I CB -0.459 37.552 38.000 0.019 0.000 1.065 240 I HN 0.297 nan 8.210 nan 0.000 0.418 241 K N 1.549 121.952 120.400 0.006 0.000 2.097 241 K HA -0.235 4.085 4.320 0.001 0.000 0.205 241 K C 1.972 178.573 176.600 0.001 0.000 1.050 241 K CA 1.672 57.961 56.287 0.002 0.000 0.938 241 K CB -0.063 32.437 32.500 -0.001 0.000 0.718 241 K HN 0.348 nan 8.250 nan 0.000 0.442 242 E N 0.544 120.744 120.200 0.000 0.000 2.208 242 E HA -0.116 4.235 4.350 0.001 0.000 0.193 242 E C 1.963 178.564 176.600 0.002 0.000 0.988 242 E CA 0.228 56.627 56.400 -0.001 0.000 0.828 242 E CB 0.084 29.781 29.700 -0.005 0.000 0.763 242 E HN 0.245 nan 8.360 nan 0.000 0.478 243 L N 1.143 122.370 121.223 0.006 0.000 2.217 243 L HA -0.084 4.257 4.340 0.001 0.000 0.211 243 L C 2.100 178.974 176.870 0.006 0.000 1.107 243 L CA 1.549 56.394 54.840 0.008 0.000 0.783 243 L CB -0.439 41.627 42.059 0.012 0.000 0.919 243 L HN 0.049 nan 8.230 nan 0.000 0.442 244 K N 0.396 120.799 120.400 0.005 0.000 2.007 244 K HA -0.176 4.144 4.320 0.001 0.000 0.206 244 K C 1.859 178.461 176.600 0.002 0.000 1.047 244 K CA 1.647 57.936 56.287 0.004 0.000 0.937 244 K CB -0.056 32.446 32.500 0.004 0.000 0.718 244 K HN 0.303 nan 8.250 nan 0.000 0.438 245 E N 0.462 120.663 120.200 0.001 0.000 2.058 245 E HA -0.198 4.152 4.350 0.001 0.000 0.194 245 E C 2.024 178.624 176.600 0.000 0.000 0.997 245 E CA 1.279 57.679 56.400 -0.000 0.000 0.801 245 E CB -0.003 29.696 29.700 -0.002 0.000 0.746 245 E HN 0.222 nan 8.360 nan 0.000 0.450 246 K N 0.773 121.174 120.400 0.001 0.000 2.211 246 K HA -0.158 4.163 4.320 0.001 0.000 0.203 246 K C 1.560 178.161 176.600 0.002 0.000 1.050 246 K CA 0.918 57.205 56.287 0.001 0.000 0.945 246 K CB 0.112 32.613 32.500 0.002 0.000 0.732 246 K HN 0.030 nan 8.250 nan 0.000 0.451 247 E N -0.803 119.399 120.200 0.003 0.000 2.437 247 E HA 0.064 4.414 4.350 0.001 0.000 0.189 247 E C 0.199 176.801 176.600 0.003 0.000 1.054 247 E CA -0.180 56.222 56.400 0.004 0.000 0.874 247 E CB 0.443 30.146 29.700 0.006 0.000 1.011 247 E HN 0.271 nan 8.360 nan 0.000 0.474 248 A N -0.205 122.616 122.820 0.002 0.000 2.465 248 A HA 0.452 4.772 4.320 0.001 0.000 0.255 248 A C 1.738 179.323 177.584 0.000 0.000 1.274 248 A CA 0.486 52.523 52.037 0.001 0.000 0.920 248 A CB 0.198 19.199 19.000 0.001 0.000 1.033 248 A HN 0.297 nan 8.150 nan 0.000 0.516 249 A N -0.514 122.306 122.820 -0.000 0.000 1.877 249 A HA 0.189 4.510 4.320 0.001 0.000 0.216 249 A C 1.051 178.635 177.584 -0.001 0.000 1.186 249 A CA 1.398 53.435 52.037 -0.001 0.000 0.620 249 A CB 0.019 19.019 19.000 -0.001 0.000 0.822 249 A HN 0.387 nan 8.150 nan 0.000 0.443 250 E N 0.000 120.200 120.200 -0.000 0.000 2.725 250 E HA 0.000 4.350 4.350 0.001 0.000 0.291 250 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 250 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440