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 2fjf_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 V N 3.514 123.399 119.914 -0.048 0.000 2.655 2 V HA 0.274 4.394 4.120 0.000 0.000 0.300 2 V C 0.478 176.513 176.094 -0.099 0.000 1.044 2 V CA 0.632 62.820 62.300 -0.187 0.000 1.095 2 V CB 1.046 32.428 31.823 -0.735 0.000 0.952 2 V HN 0.576 nan 8.190 nan 0.000 0.485 3 Q N 4.320 124.123 119.800 0.006 0.000 2.594 3 Q HA 0.651 4.991 4.340 0.000 0.000 0.278 3 Q C -2.283 173.797 176.000 0.133 0.000 0.961 3 Q CA -1.008 54.864 55.803 0.115 0.000 0.844 3 Q CB 1.737 30.546 28.738 0.117 0.000 1.475 3 Q HN 0.514 nan 8.270 nan 0.000 0.389 4 L N 1.490 122.805 121.223 0.153 0.000 2.341 4 L HA 0.777 5.117 4.340 0.000 0.000 0.278 4 L C -0.986 175.937 176.870 0.089 0.000 1.005 4 L CA -1.162 53.736 54.840 0.097 0.000 0.818 4 L CB 2.214 44.331 42.059 0.097 0.000 1.259 4 L HN 0.498 nan 8.230 nan 0.000 0.418 5 V N 2.531 122.476 119.914 0.051 0.000 2.443 5 V HA 0.348 4.468 4.120 0.000 0.000 0.293 5 V C -0.239 175.898 176.094 0.072 0.000 1.021 5 V CA -0.706 61.635 62.300 0.068 0.000 0.848 5 V CB 1.769 33.623 31.823 0.052 0.000 0.998 5 V HN 0.747 nan 8.190 nan 0.000 0.424 6 E N 3.075 123.340 120.200 0.109 0.000 2.250 6 E HA 0.838 5.188 4.350 0.000 0.000 0.265 6 E C -0.323 176.354 176.600 0.128 0.000 1.033 6 E CA -0.617 55.873 56.400 0.150 0.000 0.888 6 E CB 2.065 31.896 29.700 0.218 0.000 1.151 6 E HN 0.752 nan 8.360 nan 0.000 0.412 7 S N -1.119 114.665 115.700 0.141 0.000 2.636 7 S HA 0.656 5.126 4.470 0.000 0.000 0.268 7 S C 0.476 175.124 174.600 0.081 0.000 1.159 7 S CA -0.301 57.956 58.200 0.095 0.000 0.815 7 S CB 1.305 64.551 63.200 0.076 0.000 1.130 7 S HN 0.983 nan 8.310 nan 0.000 0.471 8 G N -0.443 108.380 108.800 0.038 0.000 2.213 8 G HA2 0.054 4.014 3.960 0.000 0.000 0.226 8 G HA3 0.054 4.014 3.960 0.000 0.000 0.226 8 G C 0.781 175.657 174.900 -0.040 0.000 0.992 8 G CA 0.197 45.296 45.100 -0.002 0.000 0.632 8 G HN 1.701 nan 8.290 nan 0.000 0.511 9 G N 0.011 108.797 108.800 -0.023 0.000 2.614 9 G HA2 0.684 4.644 3.960 0.000 0.000 0.239 9 G HA3 0.684 4.644 3.960 0.000 0.000 0.239 9 G C 0.583 175.470 174.900 -0.022 0.000 1.240 9 G CA 1.017 46.097 45.100 -0.034 0.000 0.842 9 G HN 1.696 nan 8.290 nan 0.000 0.584 10 G N -0.902 107.887 108.800 -0.019 0.000 2.321 10 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 10 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 10 G C -1.504 173.403 174.900 0.012 0.000 1.287 10 G CA -0.941 44.156 45.100 -0.007 0.000 0.846 10 G HN 0.820 nan 8.290 nan 0.000 0.508 11 L N 1.153 122.390 121.223 0.024 0.000 2.265 11 L HA 0.674 5.014 4.340 0.000 0.000 0.288 11 L C -0.214 176.693 176.870 0.062 0.000 1.058 11 L CA -0.714 54.165 54.840 0.065 0.000 0.809 11 L CB 0.873 42.979 42.059 0.077 0.000 1.179 11 L HN 0.495 nan 8.230 nan 0.000 0.429 12 V N 2.335 122.292 119.914 0.072 0.000 2.914 12 V HA 0.433 4.553 4.120 0.000 0.000 0.314 12 V C -0.367 175.767 176.094 0.067 0.000 1.084 12 V CA -1.142 61.188 62.300 0.050 0.000 0.963 12 V CB 1.716 33.547 31.823 0.012 0.000 1.025 12 V HN 0.633 nan 8.190 nan 0.000 0.432 13 Q N 1.804 121.632 119.800 0.046 0.000 2.352 13 Q HA 0.307 4.647 4.340 0.000 0.000 0.260 13 Q C -2.469 173.547 176.000 0.026 0.000 0.976 13 Q CA -1.449 54.375 55.803 0.035 0.000 0.881 13 Q CB 1.184 29.935 28.738 0.021 0.000 1.235 13 Q HN 0.498 nan 8.270 nan 0.000 0.419 14 P HA -0.007 nan 4.420 nan 0.000 0.265 14 P C 0.535 177.843 177.300 0.014 0.000 1.193 14 P CA 0.848 63.961 63.100 0.022 0.000 0.765 14 P CB 0.446 32.154 31.700 0.012 0.000 0.823 15 G N 1.645 110.456 108.800 0.018 0.000 2.213 15 G HA2 -0.164 3.796 3.960 0.000 0.000 0.236 15 G HA3 -0.164 3.796 3.960 0.000 0.000 0.236 15 G C 0.672 175.575 174.900 0.006 0.000 0.991 15 G CA -0.102 45.004 45.100 0.010 0.000 0.629 15 G HN 0.869 nan 8.290 nan 0.000 0.517 16 G N -0.391 108.412 108.800 0.005 0.000 2.516 16 G HA2 0.561 4.521 3.960 0.000 0.000 0.276 16 G HA3 0.561 4.521 3.960 0.000 0.000 0.276 16 G C -0.061 174.825 174.900 -0.023 0.000 1.390 16 G CA 0.772 45.867 45.100 -0.008 0.000 1.050 16 G HN 1.038 nan 8.290 nan 0.000 0.519 17 S N -1.388 114.284 115.700 -0.047 0.000 2.541 17 S HA 0.702 5.172 4.470 0.000 0.000 0.280 17 S C -1.007 173.524 174.600 -0.115 0.000 1.112 17 S CA -0.480 57.670 58.200 -0.083 0.000 0.925 17 S CB 1.169 64.324 63.200 -0.075 0.000 1.067 17 S HN 0.436 nan 8.310 nan 0.000 0.479 18 L N 2.233 123.346 121.223 -0.182 0.000 2.465 18 L HA 0.610 4.950 4.340 0.000 0.000 0.257 18 L C -0.724 175.989 176.870 -0.262 0.000 0.988 18 L CA -0.701 54.015 54.840 -0.206 0.000 0.827 18 L CB 2.467 44.380 42.059 -0.243 0.000 1.397 18 L HN 0.548 nan 8.230 nan 0.000 0.410 19 R N 2.199 122.572 120.500 -0.212 0.000 2.480 19 R HA 0.621 4.961 4.340 0.000 0.000 0.306 19 R C -1.593 174.606 176.300 -0.169 0.000 0.958 19 R CA -0.705 55.267 56.100 -0.212 0.000 0.861 19 R CB 1.442 31.641 30.300 -0.168 0.000 1.171 19 R HN 0.335 nan 8.270 nan 0.000 0.445 20 L N 1.903 122.977 121.223 -0.249 0.000 2.343 20 L HA 0.474 4.814 4.340 0.000 0.000 0.275 20 L C -0.134 176.816 176.870 0.134 0.000 1.056 20 L CA 0.109 54.840 54.840 -0.182 0.000 0.804 20 L CB 1.958 43.658 42.059 -0.598 0.000 1.203 20 L HN 0.591 nan 8.230 nan 0.000 0.440 21 S N 0.456 116.320 115.700 0.273 0.000 2.513 21 S HA 0.568 5.038 4.470 0.000 0.000 0.299 21 S C -1.209 173.564 174.600 0.288 0.000 1.087 21 S CA -0.523 57.853 58.200 0.294 0.000 1.012 21 S CB 1.571 64.911 63.200 0.233 0.000 1.044 21 S HN 0.688 nan 8.310 nan 0.000 0.485 22 c N 3.973 122.634 118.600 0.102 0.000 2.801 22 c HA 0.761 5.331 4.570 0.000 0.000 0.296 22 c C 0.041 174.066 174.090 -0.109 0.000 1.054 22 c CA -0.500 55.826 56.329 -0.005 0.000 1.442 22 c CB -1.402 41.014 42.510 -0.157 0.000 1.860 22 c HN 0.929 nan 8.230 nan 0.000 0.459 23 A N 4.404 127.182 122.820 -0.069 0.000 2.276 23 A HA 0.758 5.078 4.320 0.000 0.000 0.300 23 A C 0.458 177.969 177.584 -0.121 0.000 1.235 23 A CA 0.192 52.168 52.037 -0.102 0.000 0.867 23 A CB 0.501 19.469 19.000 -0.053 0.000 1.137 23 A HN 1.613 nan 8.150 nan 0.000 0.527 24 A N 2.521 125.207 122.820 -0.223 0.000 2.316 24 A HA 0.734 5.054 4.320 0.000 0.000 0.284 24 A C 0.473 177.873 177.584 -0.305 0.000 1.115 24 A CA 0.249 52.071 52.037 -0.358 0.000 0.812 24 A CB 0.376 18.889 19.000 -0.813 0.000 1.064 24 A HN 2.063 nan 8.150 nan 0.000 0.489 25 S N 0.511 116.072 115.700 -0.231 0.000 2.536 25 S HA 0.621 5.091 4.470 0.000 0.000 0.271 25 S C 0.411 174.975 174.600 -0.061 0.000 1.134 25 S CA 0.497 58.614 58.200 -0.139 0.000 0.897 25 S CB 1.186 64.349 63.200 -0.061 0.000 1.094 25 S HN 2.681 nan 8.310 nan 0.000 0.473 26 G N 1.323 110.100 108.800 -0.039 0.000 2.159 26 G HA2 -0.106 3.854 3.960 0.000 0.000 0.256 26 G HA3 -0.106 3.854 3.960 0.000 0.000 0.256 26 G C -0.113 174.869 174.900 0.136 0.000 0.977 26 G CA 0.865 45.985 45.100 0.033 0.000 0.652 26 G HN 2.140 nan 8.290 nan 0.000 0.531 27 F N -2.157 117.737 119.950 -0.094 0.000 2.858 27 F HA 0.694 5.221 4.527 0.000 0.000 0.319 27 F C -0.716 175.069 175.800 -0.024 0.000 1.166 27 F CA -0.725 57.239 58.000 -0.060 0.000 0.899 27 F CB 0.624 39.548 39.000 -0.127 0.000 1.332 27 F HN 0.098 nan 8.300 nan 0.000 0.461 28 T N 2.980 117.572 114.554 0.063 0.000 2.756 28 T HA 0.384 4.734 4.350 0.000 0.000 0.290 28 T C 1.214 175.963 174.700 0.082 0.000 0.985 28 T CA -0.230 61.849 62.100 -0.036 0.000 0.955 28 T CB 0.932 69.852 68.868 0.087 0.000 0.930 28 T HN 0.625 nan 8.240 nan 0.000 0.451 29 I N 2.278 122.750 120.570 -0.163 0.000 2.264 29 I HA -0.150 4.020 4.170 0.000 0.000 0.248 29 I C 2.413 178.643 176.117 0.188 0.000 1.111 29 I CA 1.368 62.687 61.300 0.032 0.000 1.382 29 I CB -1.383 36.559 38.000 -0.096 0.000 1.060 29 I HN 0.630 nan 8.210 nan 0.000 0.418 30 S N 0.098 115.856 115.700 0.098 0.000 2.537 30 S HA -0.152 4.318 4.470 0.000 0.000 0.240 30 S C 1.444 176.102 174.600 0.096 0.000 0.981 30 S CA 1.100 59.346 58.200 0.076 0.000 0.948 30 S CB -0.789 62.434 63.200 0.038 0.000 0.759 30 S HN 0.514 nan 8.310 nan 0.000 0.531 31 D N -0.190 120.319 120.400 0.181 0.000 2.289 31 D HA 0.174 4.814 4.640 0.000 0.000 0.207 31 D C -0.289 175.959 176.300 -0.087 0.000 0.966 31 D CA 0.682 54.721 54.000 0.065 0.000 0.868 31 D CB 0.067 40.925 40.800 0.098 0.000 0.943 31 D HN 0.485 nan 8.370 nan 0.000 0.514 32 Y N -1.318 119.061 120.300 0.131 0.000 2.598 32 Y HA 0.341 4.891 4.550 0.000 0.000 0.340 32 Y C -0.130 175.858 175.900 0.147 0.000 1.038 32 Y CA -1.454 56.731 58.100 0.142 0.000 1.100 32 Y CB 0.573 39.127 38.460 0.157 0.000 1.281 32 Y HN -0.229 nan 8.280 nan 0.000 0.488 33 W N 2.560 123.944 121.300 0.140 0.000 2.158 33 W HA 0.312 4.972 4.660 0.000 0.000 0.339 33 W C -0.644 175.854 176.519 -0.037 0.000 1.294 33 W CA 0.132 57.490 57.345 0.022 0.000 1.231 33 W CB 0.266 29.687 29.460 -0.065 0.000 1.143 33 W HN 0.035 nan 8.180 nan 0.000 0.571 34 I N 3.326 123.975 120.570 0.132 0.000 2.389 34 I HA 0.168 4.338 4.170 0.000 0.000 0.288 34 I C -0.438 175.669 176.117 -0.017 0.000 0.999 34 I CA -1.151 60.151 61.300 0.004 0.000 1.129 34 I CB 0.894 38.878 38.000 -0.027 0.000 1.288 34 I HN 0.417 nan 8.210 nan 0.000 0.444 35 H N 4.496 123.633 119.070 0.111 0.000 2.472 35 H HA 0.336 4.892 4.556 0.000 0.000 0.338 35 H C -1.199 174.092 175.328 -0.061 0.000 1.133 35 H CA -0.309 55.849 56.048 0.184 0.000 1.216 35 H CB 1.495 31.384 29.762 0.213 0.000 1.497 35 H HN 0.465 nan 8.280 nan 0.000 0.500 36 W N 3.023 124.450 121.300 0.212 0.000 2.391 36 W HA 0.507 5.167 4.660 0.000 0.000 0.311 36 W C -0.974 175.616 176.519 0.118 0.000 1.087 36 W CA -0.489 56.960 57.345 0.173 0.000 1.209 36 W CB 1.267 30.833 29.460 0.177 0.000 1.273 36 W HN 0.215 nan 8.180 nan 0.000 0.482 37 V N 4.899 125.073 119.914 0.434 0.000 2.588 37 V HA 0.568 4.688 4.120 0.000 0.000 0.304 37 V C -0.169 176.146 176.094 0.368 0.000 1.042 37 V CA -1.267 61.253 62.300 0.368 0.000 0.877 37 V CB 1.631 33.705 31.823 0.419 0.000 0.996 37 V HN 0.578 nan 8.190 nan 0.000 0.425 38 R N 3.536 124.128 120.500 0.152 0.000 2.803 38 R HA 0.814 5.154 4.340 0.000 0.000 0.276 38 R C -1.019 175.289 176.300 0.014 0.000 0.978 38 R CA -0.894 55.141 56.100 -0.109 0.000 0.939 38 R CB 2.312 32.186 30.300 -0.711 0.000 1.179 38 R HN 0.648 nan 8.270 nan 0.000 0.472 39 Q N 2.202 121.995 119.800 -0.012 0.000 2.397 39 Q HA 0.449 4.789 4.340 0.000 0.000 0.260 39 Q C -1.360 174.651 176.000 0.018 0.000 1.002 39 Q CA -0.502 55.342 55.803 0.067 0.000 0.716 39 Q CB 1.976 30.830 28.738 0.193 0.000 1.258 39 Q HN 0.841 nan 8.270 nan 0.000 0.477 40 A N 4.634 127.466 122.820 0.020 0.000 2.386 40 A HA 0.505 4.825 4.320 0.000 0.000 0.248 40 A C -2.258 175.360 177.584 0.056 0.000 1.082 40 A CA -1.156 50.903 52.037 0.036 0.000 0.789 40 A CB -0.192 18.834 19.000 0.043 0.000 1.025 40 A HN 0.626 nan 8.150 nan 0.000 0.490 41 P HA 0.155 nan 4.420 nan 0.000 0.258 41 P C 0.947 178.288 177.300 0.068 0.000 1.172 41 P CA 2.078 65.224 63.100 0.076 0.000 0.762 41 P CB 0.227 31.987 31.700 0.100 0.000 0.764 42 G N 1.541 110.378 108.800 0.062 0.000 2.166 42 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 42 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 42 G C 0.289 175.216 174.900 0.046 0.000 0.986 42 G CA 0.534 45.666 45.100 0.053 0.000 0.683 42 G HN 0.523 nan 8.290 nan 0.000 0.527 43 K N -0.616 119.813 120.400 0.049 0.000 2.354 43 K HA 0.738 5.058 4.320 0.000 0.000 0.238 43 K C 1.323 177.949 176.600 0.045 0.000 1.068 43 K CA 0.189 56.502 56.287 0.044 0.000 0.925 43 K CB 0.798 33.325 32.500 0.045 0.000 1.286 43 K HN 0.308 nan 8.250 nan 0.000 0.500 44 G N -0.139 108.687 108.800 0.043 0.000 2.494 44 G HA2 0.393 4.353 3.960 0.000 0.000 0.270 44 G HA3 0.393 4.353 3.960 0.000 0.000 0.270 44 G C -0.934 174.005 174.900 0.066 0.000 1.423 44 G CA -0.594 44.532 45.100 0.043 0.000 1.055 44 G HN 0.340 nan 8.290 nan 0.000 0.536 45 L N 0.100 121.368 121.223 0.075 0.000 2.296 45 L HA 0.441 4.781 4.340 0.000 0.000 0.286 45 L C 0.040 176.993 176.870 0.139 0.000 1.023 45 L CA -0.306 54.609 54.840 0.124 0.000 0.812 45 L CB 1.782 43.922 42.059 0.134 0.000 1.223 45 L HN 0.505 nan 8.230 nan 0.000 0.421 46 E N 2.890 123.183 120.200 0.155 0.000 2.165 46 E HA 0.129 4.479 4.350 0.000 0.000 0.266 46 E C -1.448 175.292 176.600 0.233 0.000 0.889 46 E CA -0.842 55.659 56.400 0.167 0.000 0.756 46 E CB 1.320 31.087 29.700 0.113 0.000 1.131 46 E HN 0.515 nan 8.360 nan 0.000 0.411 47 W N 5.456 126.801 121.300 0.075 0.000 2.216 47 W HA 0.156 4.816 4.660 -0.000 0.000 0.326 47 W C -0.323 176.292 176.519 0.160 0.000 1.319 47 W CA 0.004 57.404 57.345 0.090 0.000 1.213 47 W CB 0.910 30.356 29.460 -0.024 0.000 1.171 47 W HN 0.364 nan 8.180 nan 0.000 0.557 48 V N 4.569 124.151 119.914 -0.552 0.000 2.911 48 V HA 0.483 4.603 4.120 0.000 0.000 0.237 48 V C 0.572 176.154 176.094 -0.853 0.000 1.156 48 V CA 0.799 62.850 62.300 -0.414 0.000 1.180 48 V CB -0.219 31.650 31.823 0.077 0.000 0.932 48 V HN 0.706 nan 8.190 nan 0.000 0.483 49 A N -0.995 121.246 122.820 -0.964 0.000 2.604 49 A HA 0.797 5.117 4.320 0.000 0.000 0.295 49 A C -0.542 177.091 177.584 0.081 0.000 1.067 49 A CA 0.168 51.906 52.037 -0.499 0.000 0.683 49 A CB 1.557 20.598 19.000 0.068 0.000 1.281 49 A HN 0.521 nan 8.150 nan 0.000 0.407 50 G N -0.116 108.997 108.800 0.522 0.000 2.682 50 G HA2 0.625 4.585 3.960 0.000 0.000 0.300 50 G HA3 0.625 4.585 3.960 0.000 0.000 0.300 50 G C -1.474 173.690 174.900 0.439 0.000 1.391 50 G CA -0.399 45.178 45.100 0.796 0.000 0.990 50 G HN 1.103 nan 8.290 nan 0.000 0.501 51 I N 0.709 121.419 120.570 0.233 0.000 2.569 51 I HA 0.576 4.746 4.170 0.000 0.000 0.296 51 I C 0.240 176.182 176.117 -0.292 0.000 1.028 51 I CA -0.432 60.859 61.300 -0.014 0.000 1.082 51 I CB 2.253 40.272 38.000 0.032 0.000 1.264 51 I HN 0.451 nan 8.210 nan 0.000 0.429 52 T N 7.301 121.568 114.554 -0.479 0.000 2.882 52 T HA 0.350 4.700 4.350 0.000 0.000 0.287 52 T C -2.484 171.985 174.700 -0.385 0.000 1.014 52 T CA -0.770 60.849 62.100 -0.801 0.000 1.049 52 T CB 1.063 69.631 68.868 -0.501 0.000 1.001 52 T HN 0.390 nan 8.240 nan 0.000 0.525 53 P HA 0.131 nan 4.420 nan 0.000 0.266 53 P C 0.318 177.572 177.300 -0.076 0.000 1.186 53 P CA 0.747 63.779 63.100 -0.113 0.000 0.767 53 P CB 0.190 31.836 31.700 -0.090 0.000 0.820 54 A N 2.981 125.785 122.820 -0.027 0.000 3.420 54 A HA -0.150 4.170 4.320 0.000 0.000 0.269 54 A C 1.496 179.067 177.584 -0.021 0.000 1.122 54 A CA 1.812 53.842 52.037 -0.013 0.000 1.023 54 A CB -2.535 16.461 19.000 -0.007 0.000 1.099 54 A HN 1.189 nan 8.150 nan 0.000 0.860 55 G N -2.671 106.102 108.800 -0.044 0.000 2.198 55 G HA2 0.055 4.015 3.960 0.000 0.000 0.257 55 G HA3 0.055 4.015 3.960 0.000 0.000 0.257 55 G C 1.745 176.616 174.900 -0.048 0.000 1.042 55 G CA 1.131 46.204 45.100 -0.045 0.000 0.791 55 G HN 2.206 nan 8.290 nan 0.000 0.502 56 G N -1.303 107.474 108.800 -0.039 0.000 2.443 56 G HA2 0.277 4.237 3.960 0.000 0.000 0.219 56 G HA3 0.277 4.237 3.960 0.000 0.000 0.219 56 G C 0.443 175.369 174.900 0.043 0.000 1.131 56 G CA 1.350 46.457 45.100 0.010 0.000 0.775 56 G HN 0.798 nan 8.290 nan 0.000 0.547 57 Y N -2.156 118.037 120.300 -0.177 0.000 2.624 57 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 57 Y C -0.911 174.781 175.900 -0.347 0.000 1.155 57 Y CA -0.744 57.202 58.100 -0.256 0.000 1.046 57 Y CB 2.024 40.347 38.460 -0.229 0.000 1.316 57 Y HN -0.092 nan 8.280 nan 0.000 0.457 58 T N 2.423 116.731 114.554 -0.409 0.000 2.933 58 T HA 0.638 4.988 4.350 0.000 0.000 0.305 58 T C -2.149 172.233 174.700 -0.531 0.000 1.092 58 T CA -0.527 61.361 62.100 -0.354 0.000 1.008 58 T CB 0.781 69.494 68.868 -0.259 0.000 1.102 58 T HN 0.394 nan 8.240 nan 0.000 0.469 59 Y N 1.514 121.776 120.300 -0.064 0.000 2.504 59 Y HA 0.648 5.198 4.550 0.000 0.000 0.344 59 Y C -1.023 174.831 175.900 -0.076 0.000 1.023 59 Y CA -0.989 57.210 58.100 0.165 0.000 1.020 59 Y CB 1.679 40.474 38.460 0.560 0.000 1.282 59 Y HN 0.592 nan 8.280 nan 0.000 0.454 60 Y N 0.439 121.073 120.300 0.557 0.000 2.545 60 Y HA 0.748 5.298 4.550 0.000 0.000 0.348 60 Y C 0.093 176.163 175.900 0.284 0.000 1.002 60 Y CA -1.548 56.694 58.100 0.236 0.000 1.039 60 Y CB 1.808 40.346 38.460 0.130 0.000 1.271 60 Y HN 0.726 nan 8.280 nan 0.000 0.467 61 A N 0.873 123.821 122.820 0.215 0.000 2.366 61 A HA 0.180 4.500 4.320 0.000 0.000 0.249 61 A C 0.543 178.240 177.584 0.188 0.000 1.084 61 A CA -0.269 51.939 52.037 0.285 0.000 0.794 61 A CB 0.173 19.264 19.000 0.152 0.000 1.034 61 A HN 0.891 nan 8.150 nan 0.000 0.491 62 D N 0.679 121.180 120.400 0.168 0.000 2.178 62 D HA -0.133 4.507 4.640 0.000 0.000 0.201 62 D C 2.221 178.530 176.300 0.016 0.000 0.980 62 D CA 2.021 56.077 54.000 0.093 0.000 0.842 62 D CB -0.247 40.605 40.800 0.088 0.000 0.948 62 D HN 0.632 nan 8.370 nan 0.000 0.472 63 S N -0.844 114.858 115.700 0.004 0.000 2.500 63 S HA -0.060 4.410 4.470 0.000 0.000 0.239 63 S C 1.686 176.180 174.600 -0.177 0.000 0.989 63 S CA 0.451 58.617 58.200 -0.055 0.000 0.951 63 S CB 0.234 63.419 63.200 -0.026 0.000 0.759 63 S HN 0.131 nan 8.310 nan 0.000 0.523 64 V N -0.332 119.450 119.914 -0.220 0.000 3.332 64 V HA 0.288 4.407 4.120 0.000 0.000 0.263 64 V C 0.514 176.374 176.094 -0.389 0.000 1.562 64 V CA -0.362 61.640 62.300 -0.497 0.000 1.040 64 V CB 0.339 31.857 31.823 -0.509 0.000 0.857 64 V HN 0.337 nan 8.190 nan 0.000 0.428 65 K N 0.925 121.218 120.400 -0.178 0.000 2.511 65 K HA 0.265 4.585 4.320 0.000 0.000 0.280 65 K C 1.227 177.704 176.600 -0.206 0.000 1.008 65 K CA 1.323 57.505 56.287 -0.174 0.000 1.050 65 K CB 0.272 32.776 32.500 0.007 0.000 0.889 65 K HN 0.490 nan 8.250 nan 0.000 0.484 66 G N 3.810 112.451 108.800 -0.265 0.000 2.217 66 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 66 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 66 G C 0.887 175.696 174.900 -0.151 0.000 0.990 66 G CA 0.409 45.405 45.100 -0.174 0.000 0.627 66 G HN 0.716 nan 8.290 nan 0.000 0.522 67 R N -1.405 118.987 120.500 -0.180 0.000 2.310 67 R HA 0.382 4.722 4.340 0.000 0.000 0.199 67 R C 0.059 176.495 176.300 0.226 0.000 0.891 67 R CA 0.213 56.291 56.100 -0.038 0.000 1.060 67 R CB 0.455 30.675 30.300 -0.133 0.000 1.188 67 R HN 0.245 nan 8.270 nan 0.000 0.607 68 F N 0.865 120.674 119.950 -0.235 0.000 2.492 68 F HA 0.429 4.956 4.527 0.000 0.000 0.327 68 F C 0.236 175.893 175.800 -0.239 0.000 1.079 68 F CA -1.223 56.663 58.000 -0.190 0.000 0.967 68 F CB 1.918 40.857 39.000 -0.102 0.000 1.169 68 F HN -0.304 nan 8.300 nan 0.000 0.472 69 T N 4.089 118.708 114.554 0.108 0.000 2.824 69 T HA 0.518 4.868 4.350 0.000 0.000 0.282 69 T C -0.429 174.427 174.700 0.261 0.000 0.993 69 T CA -0.431 61.791 62.100 0.203 0.000 0.967 69 T CB 1.719 70.639 68.868 0.087 0.000 0.960 69 T HN 0.493 nan 8.240 nan 0.000 0.441 70 I N 2.413 123.227 120.570 0.407 0.000 2.428 70 I HA 0.698 4.868 4.170 0.000 0.000 0.296 70 I C -0.014 176.238 176.117 0.225 0.000 0.985 70 I CA 0.255 61.723 61.300 0.280 0.000 1.260 70 I CB 1.152 39.324 38.000 0.288 0.000 1.389 70 I HN 0.656 nan 8.210 nan 0.000 0.484 71 S N 4.494 120.342 115.700 0.247 0.000 2.757 71 S HA 0.941 5.411 4.470 0.000 0.000 0.285 71 S C -1.617 173.128 174.600 0.241 0.000 1.196 71 S CA -0.051 58.276 58.200 0.211 0.000 0.856 71 S CB 1.592 64.908 63.200 0.193 0.000 1.212 71 S HN 0.960 nan 8.310 nan 0.000 0.516 72 A N 0.915 123.864 122.820 0.216 0.000 2.610 72 A HA 0.661 4.981 4.320 0.000 0.000 0.291 72 A C -2.228 175.481 177.584 0.209 0.000 1.086 72 A CA -0.423 51.704 52.037 0.149 0.000 0.677 72 A CB 1.708 20.730 19.000 0.036 0.000 1.278 72 A HN 0.626 nan 8.150 nan 0.000 0.414 73 D N 0.985 121.505 120.400 0.200 0.000 2.440 73 D HA 0.379 5.019 4.640 0.000 0.000 0.239 73 D C 1.342 177.679 176.300 0.061 0.000 1.084 73 D CA 0.435 54.538 54.000 0.172 0.000 0.843 73 D CB 1.547 42.516 40.800 0.282 0.000 1.097 73 D HN 0.579 nan 8.370 nan 0.000 0.531 74 T N 0.244 114.820 114.554 0.037 0.000 2.867 74 T HA -0.182 4.168 4.350 0.000 0.000 0.268 74 T C 1.831 176.529 174.700 -0.002 0.000 1.057 74 T CA 1.490 63.593 62.100 0.005 0.000 1.136 74 T CB -0.217 68.656 68.868 0.008 0.000 0.874 74 T HN 0.300 nan 8.240 nan 0.000 0.466 75 S N 1.698 117.407 115.700 0.015 0.000 2.402 75 S HA -0.002 4.468 4.470 0.000 0.000 0.229 75 S C 1.853 176.456 174.600 0.004 0.000 1.021 75 S CA 0.617 58.823 58.200 0.009 0.000 0.974 75 S CB -0.408 62.802 63.200 0.017 0.000 0.800 75 S HN 0.560 nan 8.310 nan 0.000 0.484 76 K N 1.375 121.785 120.400 0.016 0.000 2.404 76 K HA 0.258 4.578 4.320 0.000 0.000 0.194 76 K C 0.286 176.859 176.600 -0.046 0.000 1.023 76 K CA -0.077 56.214 56.287 0.008 0.000 1.094 76 K CB -0.271 32.267 32.500 0.063 0.000 0.841 76 K HN 0.483 nan 8.250 nan 0.000 0.523 77 N N 1.638 120.297 118.700 -0.069 0.000 2.707 77 N HA -0.175 4.565 4.740 0.000 0.000 0.253 77 N C -1.409 173.993 175.510 -0.181 0.000 0.998 77 N CA 0.569 53.538 53.050 -0.136 0.000 0.751 77 N CB -0.441 37.944 38.487 -0.170 0.000 0.920 77 N HN 0.080 nan 8.380 nan 0.000 0.539 78 T N 0.148 114.591 114.554 -0.185 0.000 2.916 78 T HA 0.627 4.977 4.350 0.000 0.000 0.298 78 T C -0.327 174.083 174.700 -0.484 0.000 1.031 78 T CA -0.187 61.724 62.100 -0.316 0.000 0.993 78 T CB 1.873 70.552 68.868 -0.314 0.000 1.045 78 T HN 0.370 nan 8.240 nan 0.000 0.454 79 A N 2.525 125.094 122.820 -0.417 0.000 2.282 79 A HA 0.895 5.215 4.320 0.000 0.000 0.319 79 A C -1.513 175.850 177.584 -0.368 0.000 1.121 79 A CA -0.482 51.383 52.037 -0.287 0.000 0.836 79 A CB 0.547 19.520 19.000 -0.044 0.000 1.146 79 A HN 0.777 nan 8.150 nan 0.000 0.494 80 Y N -0.895 119.598 120.300 0.322 0.000 2.553 80 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 80 Y C -0.677 175.280 175.900 0.096 0.000 1.019 80 Y CA -0.890 57.344 58.100 0.224 0.000 1.032 80 Y CB 2.078 40.576 38.460 0.063 0.000 1.284 80 Y HN 0.509 nan 8.280 nan 0.000 0.466 81 L N 2.700 123.812 121.223 -0.184 0.000 2.345 81 L HA 0.485 4.825 4.340 0.000 0.000 0.274 81 L C -0.834 175.770 176.870 -0.444 0.000 0.999 81 L CA -0.691 53.819 54.840 -0.551 0.000 0.849 81 L CB 1.282 42.510 42.059 -1.384 0.000 1.220 81 L HN 0.676 nan 8.230 nan 0.000 0.422 82 Q N 4.692 124.333 119.800 -0.265 0.000 2.295 82 Q HA 0.495 4.835 4.340 0.000 0.000 0.259 82 Q C -1.242 174.506 176.000 -0.420 0.000 0.976 82 Q CA 0.533 56.171 55.803 -0.276 0.000 0.923 82 Q CB 0.912 29.561 28.738 -0.148 0.000 1.185 82 Q HN 0.646 nan 8.270 nan 0.000 0.410 83 M N 4.464 123.727 119.600 -0.562 0.000 2.072 83 M HA 0.437 4.917 4.480 0.000 0.000 0.331 83 M C -0.794 175.359 176.300 -0.245 0.000 1.004 83 M CA -0.455 54.374 55.300 -0.785 0.000 0.952 83 M CB 1.214 33.130 32.600 -1.140 0.000 1.511 83 M HN 0.530 nan 8.290 nan 0.000 0.422 84 N N 0.872 119.579 118.700 0.012 0.000 2.443 84 N HA 0.382 5.122 4.740 0.000 0.000 0.293 84 N C -0.371 175.204 175.510 0.108 0.000 1.159 84 N CA -0.339 52.732 53.050 0.036 0.000 0.904 84 N CB 1.779 40.276 38.487 0.016 0.000 1.214 84 N HN 0.642 nan 8.380 nan 0.000 0.513 85 S N 0.102 115.832 115.700 0.051 0.000 3.608 85 S HA -0.168 4.302 4.470 0.000 0.000 0.382 85 S C 0.135 174.785 174.600 0.084 0.000 0.945 85 S CA 0.108 58.336 58.200 0.047 0.000 1.256 85 S CB -1.470 61.745 63.200 0.026 0.000 0.913 85 S HN 0.387 nan 8.310 nan 0.000 0.518 86 L N 1.203 122.478 121.223 0.087 0.000 2.439 86 L HA 0.372 4.712 4.340 0.000 0.000 0.269 86 L C 1.086 178.005 176.870 0.082 0.000 1.179 86 L CA 0.171 55.084 54.840 0.121 0.000 0.828 86 L CB 0.472 42.582 42.059 0.085 0.000 1.106 86 L HN 0.344 nan 8.230 nan 0.000 0.467 87 R N 1.229 121.785 120.500 0.093 0.000 2.787 87 R HA 0.490 4.830 4.340 0.000 0.000 0.271 87 R C 0.767 177.113 176.300 0.077 0.000 0.993 87 R CA -0.373 55.764 56.100 0.062 0.000 0.993 87 R CB 1.367 31.692 30.300 0.041 0.000 1.155 87 R HN 0.738 nan 8.270 nan 0.000 0.486 88 A N 1.689 124.542 122.820 0.056 0.000 1.948 88 A HA -0.199 4.121 4.320 0.000 0.000 0.220 88 A C 1.496 179.130 177.584 0.083 0.000 1.177 88 A CA 1.784 53.859 52.037 0.064 0.000 0.636 88 A CB -0.448 18.571 19.000 0.032 0.000 0.815 88 A HN 0.840 nan 8.150 nan 0.000 0.449 89 E N -0.129 120.114 120.200 0.071 0.000 2.512 89 E HA -0.078 4.272 4.350 0.000 0.000 0.195 89 E C -0.234 176.431 176.600 0.109 0.000 1.083 89 E CA 0.614 57.060 56.400 0.076 0.000 0.873 89 E CB -0.297 29.433 29.700 0.049 0.000 0.897 89 E HN 0.526 nan 8.360 nan 0.000 0.514 90 D N 1.552 122.044 120.400 0.154 0.000 2.340 90 D HA 0.003 4.643 4.640 0.000 0.000 0.220 90 D C -0.123 176.355 176.300 0.297 0.000 1.039 90 D CA 0.320 54.476 54.000 0.261 0.000 0.866 90 D CB 0.195 41.197 40.800 0.337 0.000 0.913 90 D HN 0.047 nan 8.370 nan 0.000 0.523 91 T N 1.542 116.218 114.554 0.205 0.000 2.829 91 T HA 0.408 4.758 4.350 0.000 0.000 0.293 91 T C 0.238 175.035 174.700 0.160 0.000 0.970 91 T CA 0.077 62.296 62.100 0.198 0.000 1.168 91 T CB 0.797 69.765 68.868 0.167 0.000 0.911 91 T HN 0.150 nan 8.240 nan 0.000 0.535 92 A N 3.175 126.099 122.820 0.173 0.000 2.522 92 A HA 0.586 4.906 4.320 0.000 0.000 0.291 92 A C -1.040 176.573 177.584 0.047 0.000 1.039 92 A CA -0.821 51.230 52.037 0.022 0.000 0.643 92 A CB 0.750 19.629 19.000 -0.202 0.000 1.310 92 A HN 0.548 nan 8.150 nan 0.000 0.436 93 V N 1.207 121.090 119.914 -0.051 0.000 2.461 93 V HA 0.369 4.489 4.120 0.000 0.000 0.275 93 V C -0.954 175.010 176.094 -0.217 0.000 1.047 93 V CA 0.150 62.394 62.300 -0.094 0.000 0.955 93 V CB 0.409 32.114 31.823 -0.196 0.000 0.988 93 V HN 0.634 nan 8.190 nan 0.000 0.471 94 Y N 4.418 124.659 120.300 -0.098 0.000 2.328 94 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 94 Y C -0.195 175.746 175.900 0.067 0.000 1.008 94 Y CA -0.503 57.652 58.100 0.092 0.000 1.129 94 Y CB 1.036 39.608 38.460 0.187 0.000 1.185 94 Y HN 0.520 nan 8.280 nan 0.000 0.476 95 Y N 2.039 122.640 120.300 0.502 0.000 2.409 95 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 95 Y C 0.260 176.248 175.900 0.147 0.000 1.033 95 Y CA -1.152 57.176 58.100 0.381 0.000 1.094 95 Y CB 1.251 40.013 38.460 0.503 0.000 1.210 95 Y HN 0.705 nan 8.280 nan 0.000 0.456 96 c N 0.999 119.535 118.600 -0.107 0.000 2.365 96 c HA 1.012 5.582 4.570 0.000 0.000 0.349 96 c C -0.073 173.824 174.090 -0.321 0.000 1.191 96 c CA -0.670 55.303 56.329 -0.593 0.000 2.114 96 c CB 0.286 42.103 42.510 -1.154 0.000 2.367 96 c HN 1.004 nan 8.230 nan 0.000 0.530 97 A N 2.383 124.953 122.820 -0.416 0.000 2.594 97 A HA 0.874 5.194 4.320 0.000 0.000 0.295 97 A C -0.624 176.804 177.584 -0.260 0.000 1.071 97 A CA -0.873 50.842 52.037 -0.537 0.000 0.685 97 A CB 1.141 19.393 19.000 -1.247 0.000 1.285 97 A HN 1.191 nan 8.150 nan 0.000 0.405 98 R N 0.231 120.610 120.500 -0.203 0.000 2.540 98 R HA 0.874 5.214 4.340 0.000 0.000 0.287 98 R C -1.220 175.140 176.300 0.099 0.000 0.980 98 R CA -0.396 55.673 56.100 -0.051 0.000 0.966 98 R CB 1.264 31.400 30.300 -0.274 0.000 1.106 98 R HN 0.933 nan 8.270 nan 0.000 0.480 99 F N 1.660 121.659 119.950 0.080 0.000 2.654 99 F HA 0.639 5.166 4.527 0.000 0.000 0.308 99 F C -1.958 173.902 175.800 0.100 0.000 1.108 99 F CA -0.789 57.227 58.000 0.026 0.000 0.957 99 F CB 2.221 41.176 39.000 -0.074 0.000 1.309 99 F HN 0.429 nan 8.300 nan 0.000 0.446 100 V N 5.269 124.546 119.914 -1.061 0.000 3.048 100 V HA 0.305 4.425 4.120 0.000 0.000 0.303 100 V C -0.591 174.812 176.094 -1.152 0.000 1.214 100 V CA -0.512 61.353 62.300 -0.726 0.000 0.984 100 V CB 2.270 33.886 31.823 -0.344 0.000 1.054 100 V HN 0.811 nan 8.190 nan 0.000 0.430 101 F N 3.077 122.673 119.950 -0.591 0.000 2.661 101 F HA 0.258 4.785 4.527 0.000 0.000 0.298 101 F C 0.957 176.700 175.800 -0.094 0.000 1.137 101 F CA 0.489 58.279 58.000 -0.350 0.000 1.454 101 F CB 0.018 38.914 39.000 -0.174 0.000 1.103 101 F HN 0.334 nan 8.300 nan 0.000 0.577 102 F N 0.504 120.489 119.950 0.058 0.000 2.490 102 F HA 0.158 4.685 4.527 0.000 0.000 0.336 102 F C 0.660 176.518 175.800 0.096 0.000 1.178 102 F CA -1.187 56.858 58.000 0.074 0.000 1.301 102 F CB 0.272 39.271 39.000 -0.002 0.000 1.175 102 F HN -0.352 nan 8.300 nan 0.000 0.593 103 L N 3.546 124.966 121.223 0.328 0.000 2.506 103 L HA -0.032 4.308 4.340 0.000 0.000 0.281 103 L C -1.139 175.744 176.870 0.022 0.000 1.228 103 L CA -0.935 53.965 54.840 0.100 0.000 0.850 103 L CB 0.173 42.255 42.059 0.038 0.000 1.110 103 L HN 0.472 nan 8.230 nan 0.000 0.496 104 P HA -0.044 nan 4.420 nan 0.000 0.257 104 P C -0.402 176.600 177.300 -0.495 0.000 1.325 104 P CA -0.205 62.721 63.100 -0.289 0.000 0.850 104 P CB -0.177 31.411 31.700 -0.187 0.000 1.324 105 Y N -1.983 118.226 120.300 -0.152 0.000 2.976 105 Y HA -0.063 4.487 4.550 0.000 0.000 0.204 105 Y C -0.271 175.608 175.900 -0.035 0.000 1.257 105 Y CA -0.243 57.671 58.100 -0.311 0.000 0.856 105 Y CB -2.685 35.677 38.460 -0.163 0.000 1.222 105 Y HN 0.364 nan 8.280 nan 0.000 0.442 106 A N 1.851 124.691 122.820 0.034 0.000 2.599 106 A HA 0.801 5.121 4.320 0.000 0.000 0.290 106 A C -0.473 177.210 177.584 0.166 0.000 1.101 106 A CA -1.223 50.908 52.037 0.155 0.000 0.674 106 A CB 0.981 19.999 19.000 0.029 0.000 1.277 106 A HN 0.420 nan 8.150 nan 0.000 0.419 107 M N 2.513 122.211 119.600 0.164 0.000 2.725 107 M HA 0.154 4.634 4.480 0.000 0.000 0.322 107 M C 0.216 176.571 176.300 0.092 0.000 1.393 107 M CA -0.353 54.969 55.300 0.037 0.000 1.452 107 M CB 0.151 32.633 32.600 -0.196 0.000 1.242 107 M HN 0.811 nan 8.290 nan 0.000 0.487 108 D N 1.151 121.561 120.400 0.018 0.000 2.194 108 D HA -0.118 4.522 4.640 0.000 0.000 0.204 108 D C -0.289 175.887 176.300 -0.208 0.000 0.964 108 D CA 1.278 55.246 54.000 -0.053 0.000 0.846 108 D CB -0.027 40.740 40.800 -0.055 0.000 0.962 108 D HN 0.349 nan 8.370 nan 0.000 0.490 109 Y N -1.106 119.158 120.300 -0.060 0.000 2.376 109 Y HA 0.442 4.992 4.550 0.000 0.000 0.340 109 Y C -0.830 175.029 175.900 -0.069 0.000 0.965 109 Y CA -1.128 56.960 58.100 -0.020 0.000 1.078 109 Y CB 1.447 39.809 38.460 -0.164 0.000 1.193 109 Y HN -0.212 nan 8.280 nan 0.000 0.452 110 W N 1.182 122.522 121.300 0.066 0.000 2.761 110 W HA 0.693 5.353 4.660 0.000 0.000 0.340 110 W C 0.325 176.903 176.519 0.098 0.000 1.072 110 W CA -1.085 56.287 57.345 0.045 0.000 1.215 110 W CB 1.566 30.997 29.460 -0.050 0.000 1.420 110 W HN 0.677 nan 8.180 nan 0.000 0.519 111 G N 0.587 109.590 108.800 0.338 0.000 2.588 111 G HA2 0.311 4.271 3.960 0.000 0.000 0.281 111 G HA3 0.311 4.271 3.960 0.000 0.000 0.281 111 G C 0.183 175.319 174.900 0.393 0.000 1.236 111 G CA -0.394 44.877 45.100 0.284 0.000 0.969 111 G HN 0.521 nan 8.290 nan 0.000 0.504 112 Q N -0.738 119.237 119.800 0.293 0.000 2.311 112 Q HA 0.379 4.719 4.340 0.000 0.000 0.203 112 Q C 1.122 177.313 176.000 0.318 0.000 0.954 112 Q CA 0.503 56.481 55.803 0.291 0.000 0.885 112 Q CB -0.130 28.712 28.738 0.174 0.000 0.963 112 Q HN 1.445 nan 8.270 nan 0.000 0.471 113 G N 0.011 108.932 108.800 0.201 0.000 2.784 113 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 113 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 113 G C -0.593 174.321 174.900 0.023 0.000 1.156 113 G CA -0.544 44.492 45.100 -0.106 0.000 0.757 113 G HN 0.297 nan 8.290 nan 0.000 0.642 114 T N 0.959 115.550 114.554 0.062 0.000 2.829 114 T HA 0.685 5.035 4.350 0.000 0.000 0.280 114 T C 0.501 175.247 174.700 0.077 0.000 0.999 114 T CA -0.866 61.278 62.100 0.073 0.000 0.983 114 T CB 2.284 71.206 68.868 0.089 0.000 0.968 114 T HN 0.856 nan 8.240 nan 0.000 0.446 115 L N 3.263 124.518 121.223 0.054 0.000 2.410 115 L HA 0.387 4.727 4.340 0.000 0.000 0.273 115 L C -0.835 176.087 176.870 0.086 0.000 1.144 115 L CA -0.310 54.574 54.840 0.073 0.000 0.863 115 L CB 0.614 42.697 42.059 0.040 0.000 1.140 115 L HN 0.532 nan 8.230 nan 0.000 0.463 116 V N 3.873 123.880 119.914 0.154 0.000 2.384 116 V HA 0.340 4.460 4.120 0.000 0.000 0.287 116 V C 0.160 176.340 176.094 0.143 0.000 1.020 116 V CA -0.462 61.901 62.300 0.104 0.000 0.850 116 V CB 1.775 33.620 31.823 0.037 0.000 0.987 116 V HN 0.810 nan 8.190 nan 0.000 0.436 117 T N 4.767 119.385 114.554 0.107 0.000 2.847 117 T HA 0.631 4.981 4.350 0.000 0.000 0.291 117 T C -1.087 173.706 174.700 0.156 0.000 0.998 117 T CA -0.377 61.810 62.100 0.145 0.000 0.967 117 T CB 1.212 70.159 68.868 0.132 0.000 0.954 117 T HN 0.330 nan 8.240 nan 0.000 0.441 118 V N 4.844 124.858 119.914 0.167 0.000 2.350 118 V HA 0.798 4.918 4.120 0.000 0.000 0.285 118 V C 0.053 176.234 176.094 0.146 0.000 1.014 118 V CA -0.596 61.787 62.300 0.139 0.000 0.831 118 V CB 0.992 32.881 31.823 0.110 0.000 1.000 118 V HN 0.992 nan 8.190 nan 0.000 0.433 119 S N 2.778 118.565 115.700 0.145 0.000 2.547 119 S HA 0.406 4.876 4.470 0.000 0.000 0.270 119 S C 0.687 175.273 174.600 -0.022 0.000 1.150 119 S CA 0.152 58.379 58.200 0.046 0.000 0.850 119 S CB 2.215 65.443 63.200 0.047 0.000 1.118 119 S HN 0.880 nan 8.310 nan 0.000 0.461 120 S N 2.121 117.756 115.700 -0.108 0.000 2.548 120 S HA 0.410 4.880 4.470 0.000 0.000 0.215 120 S C 0.893 175.387 174.600 -0.177 0.000 0.976 120 S CA 0.231 58.372 58.200 -0.099 0.000 0.908 120 S CB -0.293 62.861 63.200 -0.076 0.000 0.781 120 S HN 1.221 nan 8.310 nan 0.000 0.519 121 A N 1.998 124.575 122.820 -0.404 0.000 2.520 121 A HA 0.517 4.837 4.320 0.000 0.000 0.245 121 A C 0.541 177.957 177.584 -0.279 0.000 1.072 121 A CA -0.299 51.417 52.037 -0.534 0.000 0.761 121 A CB 0.002 18.345 19.000 -1.096 0.000 1.004 121 A HN 0.355 nan 8.150 nan 0.000 0.499 122 S N 1.353 117.009 115.700 -0.074 0.000 2.576 122 S HA 0.245 4.715 4.470 0.000 0.000 0.276 122 S C 0.678 175.434 174.600 0.259 0.000 1.339 122 S CA -0.233 58.021 58.200 0.091 0.000 1.039 122 S CB 0.400 63.635 63.200 0.058 0.000 0.902 122 S HN 0.785 nan 8.310 nan 0.000 0.516 123 T N 3.744 118.486 114.554 0.313 0.000 2.849 123 T HA 0.079 4.429 4.350 0.000 0.000 0.289 123 T C 0.123 174.988 174.700 0.275 0.000 1.010 123 T CA 0.636 62.940 62.100 0.340 0.000 1.161 123 T CB -0.176 68.820 68.868 0.213 0.000 0.989 123 T HN 0.524 nan 8.240 nan 0.000 0.523 124 K N 1.820 122.416 120.400 0.326 0.000 2.535 124 K HA 0.538 4.858 4.320 0.000 0.000 0.251 124 K C 0.064 176.762 176.600 0.163 0.000 0.942 124 K CA -0.735 55.681 56.287 0.215 0.000 0.798 124 K CB 1.523 34.123 32.500 0.167 0.000 1.267 124 K HN 0.694 nan 8.250 nan 0.000 0.434 125 G N 3.421 112.293 108.800 0.121 0.000 2.503 125 G HA2 0.368 4.328 3.960 0.000 0.000 0.257 125 G HA3 0.368 4.328 3.960 0.000 0.000 0.257 125 G C -2.465 172.413 174.900 -0.037 0.000 1.214 125 G CA -1.086 44.034 45.100 0.033 0.000 0.839 125 G HN 0.450 nan 8.290 nan 0.000 0.559 126 P HA 0.257 nan 4.420 nan 0.000 0.282 126 P C -0.400 176.827 177.300 -0.123 0.000 1.249 126 P CA -0.471 62.599 63.100 -0.049 0.000 0.806 126 P CB 1.512 33.156 31.700 -0.094 0.000 0.984 127 S N 1.034 116.633 115.700 -0.169 0.000 2.499 127 S HA 0.266 4.736 4.470 0.000 0.000 0.275 127 S C 0.256 174.456 174.600 -0.667 0.000 1.257 127 S CA -0.521 57.414 58.200 -0.442 0.000 1.050 127 S CB 0.207 63.123 63.200 -0.473 0.000 0.937 127 S HN 0.213 nan 8.310 nan 0.000 0.490 128 V N 4.997 124.518 119.914 -0.655 0.000 2.347 128 V HA 0.473 4.593 4.120 0.000 0.000 0.280 128 V C -0.901 174.890 176.094 -0.506 0.000 1.021 128 V CA -0.510 61.509 62.300 -0.470 0.000 0.847 128 V CB 0.189 31.867 31.823 -0.241 0.000 0.990 128 V HN 0.696 nan 8.190 nan 0.000 0.444 129 F N 6.198 126.167 119.950 0.032 0.000 2.495 129 F HA 0.602 5.129 4.527 0.000 0.000 0.327 129 F C -2.066 173.768 175.800 0.057 0.000 1.103 129 F CA -3.142 54.883 58.000 0.041 0.000 0.949 129 F CB 1.781 40.806 39.000 0.042 0.000 1.142 129 F HN 0.289 nan 8.300 nan 0.000 0.457 130 P HA 0.145 nan 4.420 nan 0.000 0.268 130 P C -0.800 176.612 177.300 0.186 0.000 1.205 130 P CA 0.024 63.241 63.100 0.195 0.000 0.771 130 P CB 0.998 32.795 31.700 0.162 0.000 0.858 131 L N 2.323 123.658 121.223 0.186 0.000 2.335 131 L HA 0.458 4.798 4.340 0.000 0.000 0.268 131 L C 0.706 177.648 176.870 0.120 0.000 1.037 131 L CA -0.790 54.138 54.840 0.146 0.000 0.895 131 L CB 0.857 43.011 42.059 0.158 0.000 1.266 131 L HN 0.350 nan 8.230 nan 0.000 0.439 132 A N 5.338 128.214 122.820 0.094 0.000 2.366 132 A HA 0.619 4.939 4.320 0.000 0.000 0.272 132 A C -2.118 175.496 177.584 0.051 0.000 1.135 132 A CA -1.196 50.888 52.037 0.079 0.000 0.804 132 A CB -0.180 18.863 19.000 0.072 0.000 1.064 132 A HN 0.398 nan 8.150 nan 0.000 0.499 133 P HA 0.075 nan 4.420 nan 0.000 0.265 133 P C 0.357 177.670 177.300 0.022 0.000 1.193 133 P CA 0.212 63.322 63.100 0.016 0.000 0.765 133 P CB 0.911 32.614 31.700 0.005 0.000 0.823 134 S N 2.185 117.894 115.700 0.015 0.000 2.607 134 S HA 0.475 4.945 4.470 0.000 0.000 0.272 134 S C 0.311 174.919 174.600 0.013 0.000 1.166 134 S CA 0.110 58.319 58.200 0.015 0.000 1.021 134 S CB 0.100 63.307 63.200 0.012 0.000 1.113 134 S HN 0.622 nan 8.310 nan 0.000 0.531 142 T N 1.128 115.674 114.554 -0.013 0.000 2.794 142 T HA 0.712 5.062 4.350 0.000 0.000 0.280 142 T C -0.041 174.641 174.700 -0.031 0.000 0.987 142 T CA 0.548 62.633 62.100 -0.025 0.000 0.993 142 T CB 1.263 70.114 68.868 -0.029 0.000 0.939 142 T HN 1.052 nan 8.240 nan 0.000 0.449 143 A N 2.330 125.121 122.820 -0.048 0.000 2.325 143 A HA 0.894 5.214 4.320 0.000 0.000 0.333 143 A C -0.209 177.318 177.584 -0.096 0.000 1.155 143 A CA -0.789 51.214 52.037 -0.056 0.000 0.814 143 A CB 0.929 19.900 19.000 -0.048 0.000 1.206 143 A HN 0.976 nan 8.150 nan 0.000 0.482 144 A N 1.067 123.841 122.820 -0.078 0.000 2.317 144 A HA 0.765 5.085 4.320 0.000 0.000 0.327 144 A C -0.454 177.067 177.584 -0.104 0.000 1.178 144 A CA -0.420 51.560 52.037 -0.096 0.000 0.817 144 A CB 0.335 19.314 19.000 -0.035 0.000 1.189 144 A HN 1.833 nan 8.150 nan 0.000 0.489 145 L N -0.311 120.810 121.223 -0.170 0.000 2.403 145 L HA 1.093 5.433 4.340 0.000 0.000 0.253 145 L C 0.023 176.851 176.870 -0.070 0.000 1.045 145 L CA -0.276 54.495 54.840 -0.114 0.000 0.845 145 L CB 1.658 43.618 42.059 -0.165 0.000 1.447 145 L HN 1.153 nan 8.230 nan 0.000 0.411 146 G N -1.364 107.523 108.800 0.144 0.000 2.554 146 G HA2 0.563 4.523 3.960 0.000 0.000 0.306 146 G HA3 0.563 4.523 3.960 0.000 0.000 0.306 146 G C -2.102 173.090 174.900 0.486 0.000 1.320 146 G CA -0.502 44.827 45.100 0.383 0.000 0.800 146 G HN 0.780 nan 8.290 nan 0.000 0.481 147 c N -0.355 118.504 118.600 0.432 0.000 2.482 147 c HA 0.693 5.263 4.570 0.000 0.000 0.317 147 c C -0.380 173.825 174.090 0.191 0.000 1.197 147 c CA -0.546 55.914 56.329 0.218 0.000 1.432 147 c CB 0.648 43.161 42.510 0.005 0.000 2.062 147 c HN 0.786 nan 8.230 nan 0.000 0.471 148 L N 5.110 126.440 121.223 0.179 0.000 2.257 148 L HA 0.628 4.968 4.340 0.000 0.000 0.290 148 L C -0.524 176.417 176.870 0.120 0.000 1.044 148 L CA 0.282 55.233 54.840 0.185 0.000 0.810 148 L CB 0.968 43.173 42.059 0.243 0.000 1.193 148 L HN 0.504 nan 8.230 nan 0.000 0.425 149 V N 5.989 125.972 119.914 0.115 0.000 2.288 149 V HA 0.400 4.520 4.120 0.000 0.000 0.266 149 V C 0.248 176.455 176.094 0.188 0.000 1.048 149 V CA -0.580 61.766 62.300 0.077 0.000 0.842 149 V CB 0.458 32.310 31.823 0.049 0.000 1.064 149 V HN 0.627 nan 8.190 nan 0.000 0.472 150 K N 2.808 123.283 120.400 0.126 0.000 2.182 150 K HA 0.356 4.676 4.320 0.000 0.000 0.262 150 K C -0.690 175.996 176.600 0.144 0.000 0.957 150 K CA -0.457 55.928 56.287 0.164 0.000 0.842 150 K CB 1.329 33.967 32.500 0.229 0.000 1.099 150 K HN 0.663 nan 8.250 nan 0.000 0.438 151 D N 2.091 122.551 120.400 0.100 0.000 2.848 151 D HA -0.215 4.425 4.640 0.000 0.000 0.245 151 D C -1.048 175.307 176.300 0.092 0.000 1.122 151 D CA 1.059 55.090 54.000 0.051 0.000 0.769 151 D CB -1.483 39.356 40.800 0.066 0.000 1.025 151 D HN 0.468 nan 8.370 nan 0.000 0.423 152 Y N -1.277 119.046 120.300 0.038 0.000 2.524 152 Y HA 0.812 5.362 4.550 0.000 0.000 0.344 152 Y C -0.988 175.042 175.900 0.217 0.000 1.012 152 Y CA -1.715 56.358 58.100 -0.045 0.000 1.068 152 Y CB 1.603 39.837 38.460 -0.376 0.000 1.249 152 Y HN 0.003 nan 8.280 nan 0.000 0.468 153 F N 4.160 124.229 119.950 0.198 0.000 2.628 153 F HA 0.702 5.229 4.527 0.000 0.000 0.309 153 F C -2.928 173.112 175.800 0.401 0.000 1.108 153 F CA -2.207 55.977 58.000 0.306 0.000 0.971 153 F CB 2.532 41.638 39.000 0.177 0.000 1.279 153 F HN 0.446 nan 8.300 nan 0.000 0.441 154 P HA 0.210 nan 4.420 nan 0.000 0.317 154 P C -0.949 176.280 177.300 -0.118 0.000 1.307 154 P CA -0.245 62.329 63.100 -0.875 0.000 0.749 154 P CB 0.932 31.986 31.700 -1.078 0.000 1.377 155 E N 0.010 119.994 120.200 -0.360 0.000 2.422 155 E HA 0.154 4.504 4.350 0.000 0.000 0.260 155 E C -1.778 174.764 176.600 -0.097 0.000 1.108 155 E CA -0.630 55.657 56.400 -0.189 0.000 0.943 155 E CB -0.629 28.851 29.700 -0.366 0.000 0.961 155 E HN 0.418 nan 8.360 nan 0.000 0.443 156 P HA 0.372 nan 4.420 nan 0.000 0.292 156 P C -1.018 176.266 177.300 -0.027 0.000 1.304 156 P CA -0.680 62.405 63.100 -0.025 0.000 0.848 156 P CB 1.153 32.822 31.700 -0.052 0.000 1.260 157 V N -1.226 118.612 119.914 -0.126 0.000 2.914 157 V HA 0.578 4.698 4.120 0.000 0.000 0.314 157 V C -0.865 175.145 176.094 -0.140 0.000 1.084 157 V CA -0.359 61.798 62.300 -0.238 0.000 0.963 157 V CB 2.229 33.647 31.823 -0.675 0.000 1.025 157 V HN 0.589 nan 8.190 nan 0.000 0.432 158 T N 4.254 118.731 114.554 -0.129 0.000 2.807 158 T HA 0.666 5.016 4.350 0.000 0.000 0.279 158 T C -1.009 173.625 174.700 -0.111 0.000 0.993 158 T CA -0.274 61.770 62.100 -0.092 0.000 0.970 158 T CB 1.448 70.269 68.868 -0.078 0.000 0.950 158 T HN 0.522 nan 8.240 nan 0.000 0.441 159 V N 3.536 123.396 119.914 -0.090 0.000 2.540 159 V HA 0.766 4.886 4.120 0.000 0.000 0.302 159 V C 0.011 176.040 176.094 -0.109 0.000 1.035 159 V CA -0.831 61.386 62.300 -0.139 0.000 0.873 159 V CB 1.817 33.561 31.823 -0.132 0.000 0.992 159 V HN 1.034 nan 8.190 nan 0.000 0.428 160 S N 2.585 118.181 115.700 -0.174 0.000 2.671 160 S HA 0.831 5.301 4.470 0.000 0.000 0.299 160 S C -1.635 172.840 174.600 -0.210 0.000 1.116 160 S CA -0.794 57.358 58.200 -0.080 0.000 0.912 160 S CB 1.881 65.062 63.200 -0.031 0.000 1.130 160 S HN 0.530 nan 8.310 nan 0.000 0.501 161 W N 0.547 121.854 121.300 0.012 0.000 2.736 161 W HA 0.538 5.198 4.660 0.000 0.000 0.335 161 W C -0.049 176.495 176.519 0.043 0.000 1.059 161 W CA -0.337 57.031 57.345 0.037 0.000 1.226 161 W CB 0.825 30.313 29.460 0.048 0.000 1.416 161 W HN 0.810 nan 8.180 nan 0.000 0.505 162 N N 1.595 120.468 118.700 0.288 0.000 2.708 162 N HA -0.245 4.495 4.740 0.000 0.000 0.251 162 N C 0.179 175.744 175.510 0.092 0.000 1.017 162 N CA 1.716 54.867 53.050 0.169 0.000 0.742 162 N CB -1.568 37.025 38.487 0.178 0.000 0.943 162 N HN 0.536 nan 8.380 nan 0.000 0.539 163 S N -2.642 113.091 115.700 0.054 0.000 3.587 163 S HA -0.152 4.318 4.470 0.000 0.000 0.337 163 S C 1.344 175.965 174.600 0.034 0.000 1.119 163 S CA 1.781 59.994 58.200 0.022 0.000 0.976 163 S CB -1.459 61.747 63.200 0.011 0.000 0.922 163 S HN 1.504 nan 8.310 nan 0.000 0.503 164 G N -0.575 108.262 108.800 0.062 0.000 2.213 164 G HA2 -0.166 3.794 3.960 0.000 0.000 0.236 164 G HA3 -0.166 3.794 3.960 0.000 0.000 0.236 164 G C 0.877 175.816 174.900 0.065 0.000 0.991 164 G CA 0.861 45.997 45.100 0.059 0.000 0.629 164 G HN 1.676 nan 8.290 nan 0.000 0.517 165 A N -0.778 122.084 122.820 0.070 0.000 2.066 165 A HA 0.560 4.880 4.320 0.000 0.000 0.218 165 A C 1.146 178.774 177.584 0.074 0.000 1.157 165 A CA 1.716 53.788 52.037 0.059 0.000 0.670 165 A CB 0.026 19.055 19.000 0.048 0.000 0.804 165 A HN 1.387 nan 8.150 nan 0.000 0.453 166 L N 0.169 121.463 121.223 0.118 0.000 2.305 166 L HA 0.554 4.894 4.340 0.000 0.000 0.284 166 L C 0.727 177.653 176.870 0.093 0.000 1.013 166 L CA 0.836 55.743 54.840 0.112 0.000 0.819 166 L CB 1.807 43.969 42.059 0.172 0.000 1.227 166 L HN 0.249 nan 8.230 nan 0.000 0.417 167 T N -0.993 113.576 114.554 0.025 0.000 3.098 167 T HA 0.166 4.516 4.350 0.000 0.000 0.256 167 T C 0.746 175.405 174.700 -0.068 0.000 0.921 167 T CA 0.429 62.528 62.100 -0.000 0.000 0.916 167 T CB -0.220 68.653 68.868 0.008 0.000 1.246 167 T HN 0.484 nan 8.240 nan 0.000 0.511 168 S N 0.897 116.555 115.700 -0.070 0.000 2.537 168 S HA 0.440 4.910 4.470 0.000 0.000 0.286 168 S C 1.648 176.147 174.600 -0.168 0.000 1.299 168 S CA 0.956 59.096 58.200 -0.101 0.000 1.067 168 S CB -0.395 62.765 63.200 -0.067 0.000 0.864 168 S HN 1.523 nan 8.310 nan 0.000 0.494 169 G N 2.896 111.566 108.800 -0.216 0.000 2.176 169 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 169 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 169 G C 0.109 174.733 174.900 -0.461 0.000 0.979 169 G CA 0.125 45.050 45.100 -0.291 0.000 0.641 169 G HN 0.967 nan 8.290 nan 0.000 0.530 170 V N 2.455 122.110 119.914 -0.433 0.000 2.583 170 V HA 0.537 4.657 4.120 0.000 0.000 0.287 170 V C 0.169 175.938 176.094 -0.541 0.000 1.051 170 V CA -0.414 61.649 62.300 -0.395 0.000 1.010 170 V CB 1.361 33.078 31.823 -0.177 0.000 0.988 170 V HN 0.361 nan 8.190 nan 0.000 0.478 171 H N 2.057 121.045 119.070 -0.136 0.000 2.906 171 H HA 0.345 4.901 4.556 0.000 0.000 0.324 171 H C -0.443 174.727 175.328 -0.264 0.000 0.973 171 H CA -0.463 55.414 56.048 -0.285 0.000 1.321 171 H CB 1.772 31.237 29.762 -0.494 0.000 1.535 171 H HN 0.546 nan 8.280 nan 0.000 0.518 172 T N 4.731 119.249 114.554 -0.061 0.000 2.744 172 T HA 0.288 4.638 4.350 0.000 0.000 0.291 172 T C 0.444 175.103 174.700 -0.067 0.000 0.957 172 T CA -0.398 61.718 62.100 0.027 0.000 1.002 172 T CB 0.169 69.087 68.868 0.083 0.000 0.919 172 T HN 0.172 nan 8.240 nan 0.000 0.468 173 F N 3.659 123.686 119.950 0.130 0.000 2.382 173 F HA 0.368 4.895 4.527 0.000 0.000 0.331 173 F C -1.587 174.271 175.800 0.095 0.000 1.121 173 F CA -2.340 55.720 58.000 0.101 0.000 1.183 173 F CB 0.140 39.194 39.000 0.091 0.000 1.207 173 F HN 0.347 nan 8.300 nan 0.000 0.555 174 P HA 0.079 nan 4.420 nan 0.000 0.264 174 P C -0.802 176.628 177.300 0.216 0.000 1.183 174 P CA -0.176 63.041 63.100 0.194 0.000 0.763 174 P CB 0.309 32.106 31.700 0.162 0.000 0.807 175 A N 3.113 126.050 122.820 0.196 0.000 2.448 175 A HA 0.297 4.617 4.320 0.000 0.000 0.239 175 A C -0.093 177.617 177.584 0.210 0.000 1.080 175 A CA 0.035 52.207 52.037 0.224 0.000 0.779 175 A CB 0.087 19.218 19.000 0.217 0.000 1.026 175 A HN 0.393 nan 8.150 nan 0.000 0.499 176 V N 2.884 122.914 119.914 0.193 0.000 2.540 176 V HA 0.250 4.370 4.120 0.000 0.000 0.302 176 V C 0.029 176.188 176.094 0.109 0.000 1.035 176 V CA -0.682 61.701 62.300 0.138 0.000 0.873 176 V CB 1.696 33.560 31.823 0.069 0.000 0.992 176 V HN 0.807 nan 8.190 nan 0.000 0.428 177 L N 5.202 126.457 121.223 0.053 0.000 2.385 177 L HA 0.311 4.651 4.340 0.000 0.000 0.281 177 L C 0.426 177.207 176.870 -0.148 0.000 1.106 177 L CA 0.204 54.932 54.840 -0.187 0.000 0.856 177 L CB 0.926 42.884 42.059 -0.169 0.000 1.186 177 L HN 0.800 nan 8.230 nan 0.000 0.453 178 Q N 1.468 121.158 119.800 -0.184 0.000 2.368 178 Q HA 0.011 4.351 4.340 0.000 0.000 0.237 178 Q C 1.377 177.301 176.000 -0.126 0.000 0.987 178 Q CA 0.266 55.997 55.803 -0.119 0.000 0.896 178 Q CB 1.254 29.933 28.738 -0.099 0.000 1.241 178 Q HN 0.794 nan 8.270 nan 0.000 0.485 179 S N -0.298 115.351 115.700 -0.085 0.000 2.465 179 S HA -0.164 4.306 4.470 0.000 0.000 0.241 179 S C 1.605 176.149 174.600 -0.092 0.000 1.000 179 S CA 1.412 59.566 58.200 -0.078 0.000 0.964 179 S CB -0.246 62.922 63.200 -0.053 0.000 0.763 179 S HN 0.655 nan 8.310 nan 0.000 0.512 180 S N 0.060 115.700 115.700 -0.101 0.000 2.561 180 S HA 0.384 4.854 4.470 0.000 0.000 0.225 180 S C 1.664 176.170 174.600 -0.158 0.000 0.977 180 S CA 0.578 58.714 58.200 -0.107 0.000 0.926 180 S CB -0.783 62.367 63.200 -0.084 0.000 0.769 180 S HN 1.575 nan 8.310 nan 0.000 0.533 181 G N 0.080 108.758 108.800 -0.203 0.000 2.176 181 G HA2 -0.186 3.774 3.960 0.000 0.000 0.253 181 G HA3 -0.186 3.774 3.960 0.000 0.000 0.253 181 G C -0.245 174.441 174.900 -0.357 0.000 0.979 181 G CA 0.242 45.171 45.100 -0.286 0.000 0.641 181 G HN 0.448 nan 8.290 nan 0.000 0.530 182 L N -0.157 120.898 121.223 -0.281 0.000 2.352 182 L HA 0.793 5.133 4.340 0.000 0.000 0.269 182 L C 0.314 176.964 176.870 -0.367 0.000 1.034 182 L CA -1.883 52.831 54.840 -0.209 0.000 0.806 182 L CB 0.897 42.896 42.059 -0.100 0.000 1.244 182 L HN 0.141 nan 8.230 nan 0.000 0.447 183 Y N -0.229 119.884 120.300 -0.312 0.000 2.453 183 Y HA 0.652 5.202 4.550 0.000 0.000 0.326 183 Y C 0.460 176.035 175.900 -0.542 0.000 1.186 183 Y CA -0.268 57.538 58.100 -0.489 0.000 1.200 183 Y CB 1.944 39.931 38.460 -0.788 0.000 1.247 183 Y HN 0.480 nan 8.280 nan 0.000 0.482 184 S N 1.865 117.530 115.700 -0.059 0.000 2.536 184 S HA 0.803 5.273 4.470 0.000 0.000 0.271 184 S C -1.811 172.906 174.600 0.195 0.000 1.134 184 S CA -0.635 57.620 58.200 0.093 0.000 0.897 184 S CB 0.770 64.013 63.200 0.071 0.000 1.094 184 S HN 0.559 nan 8.310 nan 0.000 0.473 185 L N 0.601 121.988 121.223 0.273 0.000 2.491 185 L HA 0.935 5.275 4.340 0.000 0.000 0.254 185 L C -0.786 176.222 176.870 0.230 0.000 1.048 185 L CA -0.509 54.482 54.840 0.251 0.000 0.855 185 L CB 1.531 43.769 42.059 0.298 0.000 1.466 185 L HN 0.414 nan 8.230 nan 0.000 0.409 186 S N 0.097 115.958 115.700 0.269 0.000 2.521 186 S HA 0.757 5.227 4.470 0.000 0.000 0.295 186 S C -0.996 173.858 174.600 0.424 0.000 1.098 186 S CA -0.516 57.860 58.200 0.294 0.000 0.999 186 S CB 1.636 64.974 63.200 0.230 0.000 1.034 186 S HN 0.900 nan 8.310 nan 0.000 0.483 187 S N 2.380 118.291 115.700 0.352 0.000 2.475 187 S HA 0.823 5.293 4.470 0.000 0.000 0.298 187 S C -0.933 173.970 174.600 0.507 0.000 1.119 187 S CA -0.446 57.998 58.200 0.406 0.000 1.085 187 S CB 0.967 64.385 63.200 0.362 0.000 1.028 187 S HN 0.520 nan 8.310 nan 0.000 0.489 188 V N 4.635 124.774 119.914 0.375 0.000 2.971 188 V HA 0.854 4.974 4.120 0.000 0.000 0.309 188 V C -1.074 174.957 176.094 -0.104 0.000 1.130 188 V CA -0.434 61.985 62.300 0.198 0.000 0.964 188 V CB 2.211 34.219 31.823 0.308 0.000 1.029 188 V HN 0.799 nan 8.190 nan 0.000 0.427 189 V N 4.377 124.089 119.914 -0.336 0.000 2.932 189 V HA 0.797 4.917 4.120 0.000 0.000 0.307 189 V C -0.417 175.450 176.094 -0.377 0.000 1.147 189 V CA 0.182 62.188 62.300 -0.491 0.000 0.951 189 V CB 2.815 34.090 31.823 -0.913 0.000 1.031 189 V HN 1.108 nan 8.190 nan 0.000 0.426 190 T N 3.536 117.917 114.554 -0.288 0.000 2.824 190 T HA 0.828 5.178 4.350 0.000 0.000 0.280 190 T C -0.403 174.153 174.700 -0.239 0.000 0.995 190 T CA -0.080 61.889 62.100 -0.218 0.000 1.009 190 T CB 1.338 70.138 68.868 -0.114 0.000 0.955 190 T HN 1.602 nan 8.240 nan 0.000 0.452 191 V N -0.551 119.228 119.914 -0.226 0.000 3.158 191 V HA 0.862 4.982 4.120 0.000 0.000 0.311 191 V C -3.159 172.887 176.094 -0.080 0.000 1.181 191 V CA -3.346 58.852 62.300 -0.172 0.000 1.054 191 V CB 1.360 33.017 31.823 -0.276 0.000 1.085 191 V HN 0.680 nan 8.190 nan 0.000 0.446 192 P HA 0.333 nan 4.420 nan 0.000 0.271 192 P C 0.665 177.972 177.300 0.011 0.000 1.216 192 P CA 0.178 63.277 63.100 -0.002 0.000 0.771 192 P CB 1.077 32.787 31.700 0.016 0.000 0.864 193 S N 1.825 117.527 115.700 0.005 0.000 2.359 193 S HA -0.180 4.290 4.470 0.000 0.000 0.224 193 S C 1.869 176.488 174.600 0.031 0.000 1.035 193 S CA 2.076 60.284 58.200 0.014 0.000 1.018 193 S CB -1.000 62.205 63.200 0.007 0.000 0.876 193 S HN 0.676 nan 8.310 nan 0.000 0.448 194 S N 2.010 117.726 115.700 0.026 0.000 2.419 194 S HA -0.105 4.365 4.470 0.000 0.000 0.235 194 S C 1.612 176.236 174.600 0.040 0.000 1.019 194 S CA 1.134 59.351 58.200 0.028 0.000 0.982 194 S CB -0.619 62.593 63.200 0.019 0.000 0.789 194 S HN 0.606 nan 8.310 nan 0.000 0.490 195 S N 1.240 116.976 115.700 0.060 0.000 2.685 195 S HA 0.423 4.893 4.470 0.000 0.000 0.240 195 S C 0.061 174.743 174.600 0.136 0.000 0.967 195 S CA -0.907 57.342 58.200 0.082 0.000 1.009 195 S CB -0.986 62.273 63.200 0.099 0.000 0.776 195 S HN 0.566 nan 8.310 nan 0.000 0.467 196 L N -3.181 118.116 121.223 0.123 0.000 2.362 196 L HA 0.993 5.333 4.340 0.000 0.000 0.275 196 L C 0.679 177.594 176.870 0.075 0.000 0.998 196 L CA 0.159 55.089 54.840 0.148 0.000 0.820 196 L CB 1.426 43.599 42.059 0.189 0.000 1.270 196 L HN 0.205 nan 8.230 nan 0.000 0.415 197 G N 1.593 110.425 108.800 0.052 0.000 2.253 197 G HA2 -0.276 3.684 3.960 0.000 0.000 0.209 197 G HA3 -0.276 3.684 3.960 0.000 0.000 0.209 197 G C 0.577 175.479 174.900 0.004 0.000 0.997 197 G CA 0.526 45.642 45.100 0.028 0.000 0.640 197 G HN 0.949 nan 8.290 nan 0.000 0.496 198 T N -2.273 112.274 114.554 -0.011 0.000 3.205 198 T HA 0.378 4.728 4.350 0.000 0.000 0.238 198 T C 0.798 175.444 174.700 -0.090 0.000 0.974 198 T CA 0.536 62.615 62.100 -0.036 0.000 1.246 198 T CB 0.080 68.933 68.868 -0.025 0.000 1.007 198 T HN 0.167 nan 8.240 nan 0.000 0.414 199 Q N 3.944 123.657 119.800 -0.144 0.000 2.281 199 Q HA 0.236 4.576 4.340 0.000 0.000 0.267 199 Q C -0.241 175.462 176.000 -0.494 0.000 1.053 199 Q CA 0.187 55.779 55.803 -0.352 0.000 0.905 199 Q CB 0.620 29.072 28.738 -0.477 0.000 1.195 199 Q HN 0.688 nan 8.270 nan 0.000 0.398 200 T N 1.627 115.961 114.554 -0.368 0.000 2.780 200 T HA 0.442 4.792 4.350 0.000 0.000 0.294 200 T C -0.366 174.156 174.700 -0.297 0.000 0.949 200 T CA -0.448 61.512 62.100 -0.233 0.000 1.074 200 T CB 0.293 69.111 68.868 -0.083 0.000 0.910 200 T HN 0.257 nan 8.240 nan 0.000 0.501 201 Y N 2.635 123.005 120.300 0.116 0.000 2.331 201 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 201 Y C -0.076 175.989 175.900 0.273 0.000 0.976 201 Y CA -1.462 56.763 58.100 0.209 0.000 1.137 201 Y CB 1.236 39.808 38.460 0.187 0.000 1.172 201 Y HN 0.607 nan 8.280 nan 0.000 0.478 202 I N 3.825 124.646 120.570 0.419 0.000 2.466 202 I HA 0.375 4.545 4.170 0.000 0.000 0.289 202 I C -0.712 175.401 176.117 -0.006 0.000 1.026 202 I CA -0.596 60.813 61.300 0.182 0.000 1.078 202 I CB 1.273 39.320 38.000 0.078 0.000 1.249 202 I HN 0.732 nan 8.210 nan 0.000 0.429 203 c N 3.164 121.505 118.600 -0.432 0.000 2.350 203 c HA 0.654 5.224 4.570 0.000 0.000 0.348 203 c C -0.191 173.605 174.090 -0.491 0.000 1.260 203 c CA -0.793 54.944 56.329 -0.986 0.000 1.966 203 c CB -0.125 41.431 42.510 -1.590 0.000 2.380 203 c HN 0.812 nan 8.230 nan 0.000 0.535 204 N N 2.196 120.644 118.700 -0.420 0.000 2.546 204 N HA 0.487 5.227 4.740 0.000 0.000 0.238 204 N C -0.899 174.477 175.510 -0.224 0.000 0.984 204 N CA -0.352 52.554 53.050 -0.239 0.000 0.935 204 N CB 1.515 39.911 38.487 -0.152 0.000 1.122 204 N HN 0.654 nan 8.380 nan 0.000 0.510 205 V N 2.161 121.955 119.914 -0.201 0.000 2.364 205 V HA 0.334 4.454 4.120 0.000 0.000 0.272 205 V C -0.088 175.928 176.094 -0.130 0.000 1.036 205 V CA -0.690 61.503 62.300 -0.179 0.000 0.880 205 V CB 0.845 32.555 31.823 -0.189 0.000 0.991 205 V HN 0.614 nan 8.190 nan 0.000 0.460 206 N N 2.855 121.484 118.700 -0.118 0.000 2.372 206 N HA 0.365 5.105 4.740 0.000 0.000 0.285 206 N C -1.177 174.294 175.510 -0.064 0.000 1.008 206 N CA -0.515 52.484 53.050 -0.084 0.000 0.880 206 N CB 1.365 39.802 38.487 -0.083 0.000 1.239 206 N HN 0.812 nan 8.380 nan 0.000 0.484 207 H N 2.093 121.070 119.070 -0.155 0.000 2.953 207 H HA 0.351 4.907 4.556 0.000 0.000 0.290 207 H C 0.429 175.695 175.328 -0.102 0.000 1.113 207 H CA -0.362 55.585 56.048 -0.169 0.000 1.454 207 H CB 0.726 30.371 29.762 -0.195 0.000 1.525 207 H HN 0.491 nan 8.280 nan 0.000 0.505 208 K N 3.609 123.785 120.400 -0.374 0.000 2.026 208 K HA -0.034 4.286 4.320 0.000 0.000 0.208 208 K C -0.888 175.488 176.600 -0.372 0.000 1.048 208 K CA 1.377 57.486 56.287 -0.297 0.000 0.929 208 K CB -0.603 31.781 32.500 -0.193 0.000 0.713 208 K HN 0.473 nan 8.250 nan 0.000 0.439 209 P HA -0.199 nan 4.420 nan 0.000 0.217 209 P C 1.043 178.215 177.300 -0.212 0.000 1.148 209 P CA 1.646 64.530 63.100 -0.360 0.000 0.834 209 P CB 0.059 31.539 31.700 -0.366 0.000 0.783 210 S N -3.404 112.153 115.700 -0.240 0.000 2.559 210 S HA 0.174 4.644 4.470 0.000 0.000 0.226 210 S C 0.752 175.360 174.600 0.012 0.000 1.000 210 S CA 0.032 58.253 58.200 0.035 0.000 0.948 210 S CB -0.906 62.462 63.200 0.280 0.000 0.870 210 S HN -0.005 nan 8.310 nan 0.000 0.497 211 N N 0.773 119.437 118.700 -0.059 0.000 2.758 211 N HA -0.144 4.596 4.740 0.000 0.000 0.248 211 N C -1.139 174.364 175.510 -0.011 0.000 1.076 211 N CA 1.096 54.122 53.050 -0.040 0.000 0.696 211 N CB -1.844 36.628 38.487 -0.026 0.000 0.979 211 N HN 0.503 nan 8.380 nan 0.000 0.550 212 T N 1.174 115.733 114.554 0.008 0.000 2.779 212 T HA 0.388 4.738 4.350 0.000 0.000 0.280 212 T C -0.189 174.505 174.700 -0.010 0.000 0.987 212 T CA -0.489 61.623 62.100 0.020 0.000 0.966 212 T CB 1.389 70.300 68.868 0.071 0.000 0.933 212 T HN 0.149 nan 8.240 nan 0.000 0.442 213 K N 3.303 123.686 120.400 -0.028 0.000 2.502 213 K HA 0.633 4.953 4.320 0.000 0.000 0.254 213 K C -1.538 175.029 176.600 -0.055 0.000 0.947 213 K CA -0.558 55.701 56.287 -0.047 0.000 0.834 213 K CB 1.333 33.806 32.500 -0.044 0.000 1.112 213 K HN 0.335 nan 8.250 nan 0.000 0.427 214 V N 4.013 123.881 119.914 -0.077 0.000 2.531 214 V HA 0.298 4.418 4.120 0.000 0.000 0.301 214 V C -0.890 175.141 176.094 -0.105 0.000 1.034 214 V CA -0.954 61.295 62.300 -0.086 0.000 0.865 214 V CB 1.861 33.621 31.823 -0.104 0.000 0.995 214 V HN 0.730 nan 8.190 nan 0.000 0.424 215 D N 4.137 124.485 120.400 -0.086 0.000 2.217 215 D HA 0.506 5.146 4.640 0.000 0.000 0.243 215 D C -0.480 175.775 176.300 -0.074 0.000 1.054 215 D CA -0.505 53.439 54.000 -0.093 0.000 0.838 215 D CB 2.694 43.454 40.800 -0.066 0.000 1.162 215 D HN 0.348 nan 8.370 nan 0.000 0.472 216 K N 1.348 121.696 120.400 -0.088 0.000 2.545 216 K HA 0.191 4.511 4.320 0.000 0.000 0.252 216 K C -0.533 176.074 176.600 0.012 0.000 0.948 216 K CA -0.722 55.542 56.287 -0.037 0.000 0.827 216 K CB 1.930 34.406 32.500 -0.040 0.000 1.128 216 K HN 0.118 nan 8.250 nan 0.000 0.429 217 K N 2.878 123.307 120.400 0.048 0.000 2.416 217 K HA 0.142 4.462 4.320 0.000 0.000 0.283 217 K C -0.889 175.793 176.600 0.136 0.000 1.037 217 K CA -0.263 56.083 56.287 0.097 0.000 0.995 217 K CB 0.555 33.099 32.500 0.074 0.000 0.938 217 K HN 0.267 nan 8.250 nan 0.000 0.475 218 V N 5.172 125.214 119.914 0.214 0.000 2.370 218 V HA 0.290 4.410 4.120 0.000 0.000 0.283 218 V C -0.313 175.903 176.094 0.203 0.000 1.023 218 V CA -0.577 61.858 62.300 0.226 0.000 0.857 218 V CB 1.218 33.231 31.823 0.318 0.000 0.985 218 V HN 0.828 nan 8.190 nan 0.000 0.443 219 E N 5.243 125.531 120.200 0.147 0.000 2.312 219 E HA 0.457 4.807 4.350 0.000 0.000 0.267 219 E C -2.698 173.960 176.600 0.096 0.000 0.894 219 E CA -2.069 54.403 56.400 0.120 0.000 0.773 219 E CB 2.607 32.362 29.700 0.091 0.000 1.241 219 E HN 0.427 nan 8.360 nan 0.000 0.432 220 P HA -0.075 nan 4.420 nan 0.000 0.264 220 P C -0.251 177.080 177.300 0.053 0.000 1.193 220 P CA 0.375 63.512 63.100 0.062 0.000 0.763 220 P CB 0.715 32.448 31.700 0.055 0.000 0.810 221 K N 1.430 121.857 120.400 0.045 0.000 2.959 221 K HA 0.203 4.523 4.320 0.000 0.000 0.336 221 K C 1.349 177.968 176.600 0.031 0.000 0.984 221 K CA -0.363 55.948 56.287 0.040 0.000 1.325 221 K CB -0.896 31.626 32.500 0.037 0.000 1.390 221 K HN 0.148 nan 8.250 nan 0.000 0.615 222 S N -0.644 115.072 115.700 0.025 0.000 2.336 222 S HA 0.041 4.511 4.470 0.000 0.000 0.216 222 S C 0.801 175.411 174.600 0.017 0.000 1.032 222 S CA 0.329 58.541 58.200 0.020 0.000 0.973 222 S CB -0.122 63.088 63.200 0.016 0.000 0.888 222 S HN 0.527 nan 8.310 nan 0.000 0.455 223 C N 0.000 119.309 119.300 0.015 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.025 59.018 0.012 0.000 1.963 223 C CB 0.000 27.745 27.740 0.009 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568