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 3adf_1_B DATA FIRST_RESID 5 DATA SEQUENCE KPEMKIKLCM RGTVNGHNFV IEGEGKGNPY EGTQILDLNV TEGAPLPFAY DATA SEQUENCE DILTTVFXXX NRAFTKYPAD IQDYFKQTFP EGYHWERSMT YEDQGICTAT DATA SEQUENCE SNISMRGDCF FYDIRFDGTN FPPNGPVMQK KTLKWEPSTE KMYVEDGVLK DATA SEQUENCE GDVNMRLLLE GGGHYRCDFK TTYKAKKEVR LPDAHKIDHR IEILKHDKDY DATA SEQUENCE NKVKLYENAV AR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.733 176.600 0.222 0.000 0.988 5 K CA 0.000 56.365 56.287 0.130 0.000 0.838 5 K CB 0.000 32.515 32.500 0.026 0.000 1.064 6 P HA -0.178 nan 4.420 nan 0.000 0.219 6 P C -0.624 176.799 177.300 0.204 0.000 1.146 6 P CA 1.093 64.326 63.100 0.221 0.000 0.808 6 P CB 0.335 32.094 31.700 0.099 0.000 0.779 7 E N -0.344 119.940 120.200 0.140 0.000 2.199 7 E HA 0.424 4.767 4.350 -0.011 0.000 0.265 7 E C -0.979 175.679 176.600 0.097 0.000 0.882 7 E CA -0.670 55.813 56.400 0.137 0.000 0.759 7 E CB 0.674 30.431 29.700 0.095 0.000 1.148 7 E HN -0.241 nan 8.360 nan 0.000 0.412 8 M N 3.117 122.810 119.600 0.155 0.000 2.395 8 M HA 0.394 4.867 4.480 -0.011 0.000 0.307 8 M C -0.668 175.705 176.300 0.122 0.000 1.091 8 M CA -0.742 54.584 55.300 0.043 0.000 0.919 8 M CB 1.950 34.509 32.600 -0.069 0.000 1.662 8 M HN 0.455 nan 8.290 nan 0.000 0.440 9 K N 1.945 122.329 120.400 -0.026 0.000 2.126 9 K HA 0.719 5.032 4.320 -0.011 0.000 0.257 9 K C -0.728 175.863 176.600 -0.016 0.000 1.007 9 K CA -0.358 55.911 56.287 -0.029 0.000 0.928 9 K CB 1.274 33.714 32.500 -0.100 0.000 1.013 9 K HN 0.543 nan 8.250 nan 0.000 0.473 10 I N 1.952 122.486 120.570 -0.060 0.000 2.466 10 I HA 0.268 4.431 4.170 -0.011 0.000 0.289 10 I C -0.702 175.228 176.117 -0.312 0.000 1.026 10 I CA -0.835 60.378 61.300 -0.145 0.000 1.078 10 I CB 1.925 39.859 38.000 -0.109 0.000 1.249 10 I HN 0.397 nan 8.210 nan 0.000 0.429 11 K N 7.192 127.304 120.400 -0.480 0.000 2.378 11 K HA 0.864 5.177 4.320 -0.011 0.000 0.252 11 K C -1.779 174.661 176.600 -0.266 0.000 0.931 11 K CA -0.525 55.565 56.287 -0.329 0.000 0.794 11 K CB 1.746 34.064 32.500 -0.303 0.000 1.181 11 K HN 0.520 nan 8.250 nan 0.000 0.425 12 L N 1.176 122.331 121.223 -0.113 0.000 2.518 12 L HA 0.741 5.074 4.340 -0.011 0.000 0.257 12 L C -1.615 175.330 176.870 0.124 0.000 0.980 12 L CA -0.809 54.042 54.840 0.019 0.000 0.837 12 L CB 1.744 43.816 42.059 0.022 0.000 1.410 12 L HN 0.683 nan 8.230 nan 0.000 0.410 13 C N 4.008 123.421 119.300 0.189 0.000 2.396 13 C HA 0.816 5.269 4.460 -0.011 0.000 0.321 13 C C -0.237 174.888 174.990 0.225 0.000 1.233 13 C CA -0.529 58.599 59.018 0.184 0.000 1.440 13 C CB 0.977 28.800 27.740 0.138 0.000 2.110 13 C HN 1.056 nan 8.230 nan 0.000 0.473 14 M N 6.502 126.265 119.600 0.272 0.000 2.227 14 M HA 0.589 5.062 4.480 -0.011 0.000 0.335 14 M C -0.695 175.677 176.300 0.120 0.000 1.053 14 M CA -0.172 55.276 55.300 0.247 0.000 0.973 14 M CB 0.683 33.522 32.600 0.399 0.000 1.623 14 M HN 0.760 nan 8.290 nan 0.000 0.434 15 R N 3.108 123.612 120.500 0.005 0.000 2.445 15 R HA 0.826 5.159 4.340 -0.011 0.000 0.308 15 R C -0.429 175.697 176.300 -0.290 0.000 0.961 15 R CA -0.504 55.514 56.100 -0.136 0.000 0.862 15 R CB 2.168 32.419 30.300 -0.080 0.000 1.144 15 R HN 0.932 nan 8.270 nan 0.000 0.447 16 G N 0.305 108.691 108.800 -0.691 0.000 2.649 16 G HA2 0.562 4.516 3.960 -0.011 0.000 0.290 16 G HA3 0.562 4.516 3.960 -0.011 0.000 0.290 16 G C -1.345 173.147 174.900 -0.680 0.000 1.426 16 G CA -0.376 44.277 45.100 -0.744 0.000 0.794 16 G HN 0.378 nan 8.290 nan 0.000 0.483 17 T N -0.485 113.985 114.554 -0.140 0.000 2.993 17 T HA 0.595 4.938 4.350 -0.011 0.000 0.312 17 T C -1.191 173.683 174.700 0.290 0.000 1.115 17 T CA -0.371 61.796 62.100 0.111 0.000 1.027 17 T CB 1.925 70.817 68.868 0.040 0.000 1.116 17 T HN 0.626 nan 8.240 nan 0.000 0.464 18 V N 3.246 123.369 119.914 0.349 0.000 2.577 18 V HA 0.417 4.531 4.120 -0.011 0.000 0.303 18 V C -0.131 176.099 176.094 0.227 0.000 1.042 18 V CA -1.150 61.265 62.300 0.193 0.000 0.872 18 V CB 1.659 33.312 31.823 -0.283 0.000 0.998 18 V HN 0.991 nan 8.190 nan 0.000 0.423 19 N N 3.811 122.630 118.700 0.198 0.000 2.698 19 N HA -0.220 4.514 4.740 -0.011 0.000 0.258 19 N C 1.228 176.846 175.510 0.179 0.000 0.978 19 N CA 1.847 55.002 53.050 0.175 0.000 0.777 19 N CB -0.868 37.732 38.487 0.188 0.000 0.907 19 N HN 1.527 nan 8.380 nan 0.000 0.543 20 G N -1.403 107.493 108.800 0.159 0.000 2.234 20 G HA2 -0.388 3.565 3.960 -0.011 0.000 0.260 20 G HA3 -0.388 3.565 3.960 -0.011 0.000 0.260 20 G C -0.043 174.965 174.900 0.180 0.000 0.987 20 G CA 0.705 45.887 45.100 0.136 0.000 0.625 20 G HN 0.896 nan 8.290 nan 0.000 0.532 21 H N 1.638 120.812 119.070 0.175 0.000 2.723 21 H HA 0.597 5.145 4.556 -0.012 0.000 0.294 21 H C 0.466 175.978 175.328 0.307 0.000 1.079 21 H CA -0.553 55.631 56.048 0.226 0.000 1.411 21 H CB 0.229 30.149 29.762 0.263 0.000 1.439 21 H HN 0.178 nan 8.280 nan 0.000 0.474 22 N N 4.378 122.985 118.700 -0.154 0.000 2.525 22 N HA 0.204 4.937 4.740 -0.011 0.000 0.271 22 N C -0.952 174.570 175.510 0.019 0.000 1.194 22 N CA 0.137 53.132 53.050 -0.092 0.000 0.964 22 N CB 0.577 38.992 38.487 -0.119 0.000 1.126 22 N HN 0.584 nan 8.380 nan 0.000 0.452 23 F N -2.228 117.743 119.950 0.035 0.000 2.741 23 F HA 0.688 5.208 4.527 -0.011 0.000 0.311 23 F C -1.597 174.268 175.800 0.108 0.000 1.149 23 F CA -1.118 56.941 58.000 0.099 0.000 0.930 23 F CB 0.784 39.925 39.000 0.235 0.000 1.312 23 F HN 0.086 nan 8.300 nan 0.000 0.450 24 V N 2.557 122.656 119.914 0.309 0.000 2.760 24 V HA 0.632 4.745 4.120 -0.011 0.000 0.309 24 V C -0.666 175.630 176.094 0.336 0.000 1.077 24 V CA -0.724 61.704 62.300 0.213 0.000 0.910 24 V CB 2.004 33.895 31.823 0.113 0.000 1.008 24 V HN 0.782 nan 8.190 nan 0.000 0.424 25 I N 2.781 123.556 120.570 0.342 0.000 2.582 25 I HA 0.512 4.676 4.170 -0.011 0.000 0.292 25 I C -0.299 175.950 176.117 0.221 0.000 1.066 25 I CA -0.539 60.949 61.300 0.314 0.000 1.053 25 I CB 2.382 40.649 38.000 0.445 0.000 1.241 25 I HN 0.582 nan 8.210 nan 0.000 0.421 26 E N 3.264 123.546 120.200 0.136 0.000 2.222 26 E HA 0.741 5.084 4.350 -0.011 0.000 0.267 26 E C -0.404 176.205 176.600 0.015 0.000 0.963 26 E CA -0.736 55.716 56.400 0.087 0.000 0.837 26 E CB 2.724 32.467 29.700 0.071 0.000 1.183 26 E HN 0.804 nan 8.360 nan 0.000 0.403 27 G N 1.067 109.859 108.800 -0.014 0.000 2.718 27 G HA2 0.505 4.458 3.960 -0.011 0.000 0.295 27 G HA3 0.505 4.458 3.960 -0.011 0.000 0.295 27 G C -1.245 173.602 174.900 -0.088 0.000 1.421 27 G CA -0.493 44.555 45.100 -0.086 0.000 0.902 27 G HN 0.390 nan 8.290 nan 0.000 0.501 28 E N -0.766 119.378 120.200 -0.093 0.000 2.383 28 E HA 0.732 5.075 4.350 -0.011 0.000 0.275 28 E C -0.069 176.476 176.600 -0.092 0.000 0.918 28 E CA -0.782 55.558 56.400 -0.100 0.000 0.764 28 E CB 2.835 32.494 29.700 -0.069 0.000 1.252 28 E HN 0.954 nan 8.360 nan 0.000 0.449 29 G N 1.007 109.751 108.800 -0.093 0.000 2.494 29 G HA2 0.547 4.500 3.960 -0.011 0.000 0.308 29 G HA3 0.547 4.500 3.960 -0.011 0.000 0.308 29 G C -1.576 173.293 174.900 -0.051 0.000 1.263 29 G CA -0.654 44.405 45.100 -0.069 0.000 0.840 29 G HN 0.273 nan 8.290 nan 0.000 0.479 30 K N -1.407 118.967 120.400 -0.044 0.000 2.551 30 K HA 0.686 4.999 4.320 -0.011 0.000 0.269 30 K C -0.527 176.050 176.600 -0.038 0.000 0.949 30 K CA -0.358 55.932 56.287 0.005 0.000 0.849 30 K CB 2.702 35.218 32.500 0.027 0.000 1.411 30 K HN 1.108 nan 8.250 nan 0.000 0.432 31 G N 0.450 109.291 108.800 0.069 0.000 2.663 31 G HA2 0.352 4.305 3.960 -0.011 0.000 0.299 31 G HA3 0.352 4.305 3.960 -0.011 0.000 0.299 31 G C -1.693 173.453 174.900 0.410 0.000 1.372 31 G CA -0.659 44.491 45.100 0.083 0.000 0.781 31 G HN 0.470 nan 8.290 nan 0.000 0.491 32 N N 1.054 119.999 118.700 0.408 0.000 2.696 32 N HA 0.278 5.012 4.740 -0.011 0.000 0.246 32 N C -2.162 173.562 175.510 0.358 0.000 1.057 32 N CA -1.147 52.113 53.050 0.351 0.000 0.867 32 N CB 2.619 41.248 38.487 0.237 0.000 1.141 32 N HN 0.031 nan 8.380 nan 0.000 0.517 33 P HA -0.157 nan 4.420 nan 0.000 0.216 33 P C 0.843 178.065 177.300 -0.129 0.000 1.157 33 P CA 1.524 64.553 63.100 -0.118 0.000 0.880 33 P CB 0.076 31.499 31.700 -0.463 0.000 0.791 34 Y N -0.673 119.690 120.300 0.106 0.000 2.516 34 Y HA -0.053 4.491 4.550 -0.011 0.000 0.291 34 Y C 2.065 178.023 175.900 0.097 0.000 1.131 34 Y CA 0.626 58.783 58.100 0.095 0.000 1.281 34 Y CB -0.560 37.943 38.460 0.072 0.000 1.013 34 Y HN 0.007 nan 8.280 nan 0.000 0.554 35 E N -0.766 119.565 120.200 0.219 0.000 2.447 35 E HA 0.124 4.467 4.350 -0.011 0.000 0.195 35 E C 1.788 178.460 176.600 0.121 0.000 1.028 35 E CA 0.719 57.215 56.400 0.161 0.000 0.876 35 E CB -0.014 29.784 29.700 0.162 0.000 0.885 35 E HN 0.411 nan 8.360 nan 0.000 0.500 36 G N 2.429 111.309 108.800 0.133 0.000 2.179 36 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.257 36 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.257 36 G C 0.439 175.389 174.900 0.084 0.000 1.010 36 G CA 1.012 46.174 45.100 0.104 0.000 0.736 36 G HN 0.404 nan 8.290 nan 0.000 0.513 37 T N -2.743 111.888 114.554 0.128 0.000 2.908 37 T HA 0.808 5.151 4.350 -0.011 0.000 0.290 37 T C -0.653 174.027 174.700 -0.033 0.000 1.034 37 T CA 0.162 62.270 62.100 0.014 0.000 1.010 37 T CB 2.536 71.479 68.868 0.126 0.000 1.068 37 T HN 1.323 nan 8.240 nan 0.000 0.481 38 Q N 0.856 120.557 119.800 -0.165 0.000 2.527 38 Q HA 0.673 5.006 4.340 -0.011 0.000 0.280 38 Q C -1.895 174.073 176.000 -0.054 0.000 0.977 38 Q CA -1.057 54.585 55.803 -0.269 0.000 0.837 38 Q CB 1.453 29.727 28.738 -0.774 0.000 1.454 38 Q HN 0.712 nan 8.270 nan 0.000 0.387 39 I N 1.501 122.060 120.570 -0.019 0.000 2.509 39 I HA 0.499 4.662 4.170 -0.011 0.000 0.293 39 I C -1.380 174.722 176.117 -0.025 0.000 1.020 39 I CA -1.123 60.208 61.300 0.051 0.000 1.088 39 I CB 1.962 40.004 38.000 0.070 0.000 1.267 39 I HN 0.481 nan 8.210 nan 0.000 0.430 40 L N 5.399 126.617 121.223 -0.009 0.000 2.385 40 L HA 0.526 4.859 4.340 -0.011 0.000 0.273 40 L C -1.098 175.741 176.870 -0.052 0.000 0.990 40 L CA -0.483 54.328 54.840 -0.047 0.000 0.821 40 L CB 1.772 43.806 42.059 -0.042 0.000 1.279 40 L HN 0.426 nan 8.230 nan 0.000 0.412 41 D N 4.947 125.305 120.400 -0.071 0.000 2.303 41 D HA 0.507 5.140 4.640 -0.011 0.000 0.236 41 D C -0.655 175.586 176.300 -0.097 0.000 1.068 41 D CA -0.008 53.950 54.000 -0.071 0.000 0.830 41 D CB 1.744 42.513 40.800 -0.052 0.000 1.109 41 D HN 0.284 nan 8.370 nan 0.000 0.496 42 L N 2.502 123.661 121.223 -0.106 0.000 2.341 42 L HA 0.415 4.749 4.340 -0.011 0.000 0.278 42 L C -0.148 176.709 176.870 -0.022 0.000 1.005 42 L CA -0.748 54.021 54.840 -0.118 0.000 0.818 42 L CB 1.384 43.304 42.059 -0.231 0.000 1.259 42 L HN 0.078 nan 8.230 nan 0.000 0.418 43 N N 1.363 120.072 118.700 0.014 0.000 2.442 43 N HA 0.394 5.128 4.740 -0.011 0.000 0.274 43 N C -0.943 174.631 175.510 0.107 0.000 1.002 43 N CA -0.581 52.500 53.050 0.051 0.000 0.910 43 N CB 2.231 40.735 38.487 0.028 0.000 1.244 43 N HN 0.186 nan 8.380 nan 0.000 0.492 44 V N 1.480 121.477 119.914 0.138 0.000 2.599 44 V HA 0.050 4.163 4.120 -0.011 0.000 0.300 44 V C 1.371 177.545 176.094 0.134 0.000 1.034 44 V CA 0.630 63.032 62.300 0.170 0.000 1.115 44 V CB 0.634 32.552 31.823 0.159 0.000 0.934 44 V HN 0.964 nan 8.190 nan 0.000 0.485 45 T N 0.281 114.925 114.554 0.149 0.000 2.975 45 T HA 0.340 4.683 4.350 -0.011 0.000 0.261 45 T C 0.228 174.994 174.700 0.111 0.000 0.984 45 T CA -0.192 61.975 62.100 0.112 0.000 0.911 45 T CB 0.319 69.245 68.868 0.097 0.000 1.127 45 T HN 0.663 nan 8.240 nan 0.000 0.514 46 E N -0.027 120.261 120.200 0.146 0.000 2.335 46 E HA 0.503 4.846 4.350 -0.011 0.000 0.280 46 E C -0.007 176.706 176.600 0.189 0.000 0.918 46 E CA -0.653 55.825 56.400 0.130 0.000 0.765 46 E CB 1.778 31.536 29.700 0.097 0.000 1.218 46 E HN 0.250 nan 8.360 nan 0.000 0.425 47 G N 1.305 110.200 108.800 0.158 0.000 2.141 47 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.242 47 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.242 47 G C 0.313 175.407 174.900 0.324 0.000 0.982 47 G CA 0.000 45.243 45.100 0.237 0.000 0.662 47 G HN 0.737 nan 8.290 nan 0.000 0.527 48 A N 0.786 123.716 122.820 0.184 0.000 2.407 48 A HA 0.655 4.968 4.320 -0.011 0.000 0.248 48 A C -0.838 176.799 177.584 0.088 0.000 1.082 48 A CA -0.321 51.781 52.037 0.109 0.000 0.785 48 A CB 0.192 19.240 19.000 0.081 0.000 1.020 48 A HN 0.429 nan 8.150 nan 0.000 0.489 49 P HA 0.313 nan 4.420 nan 0.000 0.287 49 P C -0.603 176.600 177.300 -0.161 0.000 1.281 49 P CA -0.301 62.774 63.100 -0.043 0.000 0.781 49 P CB 0.581 32.250 31.700 -0.051 0.000 0.903 50 L N 5.718 126.785 121.223 -0.260 0.000 2.578 50 L HA -0.004 4.329 4.340 -0.011 0.000 0.279 50 L C -1.115 175.354 176.870 -0.668 0.000 1.227 50 L CA -0.901 53.565 54.840 -0.624 0.000 0.900 50 L CB -0.104 41.372 42.059 -0.971 0.000 1.144 50 L HN 0.318 nan 8.230 nan 0.000 0.496 51 P HA 0.102 nan 4.420 nan 0.000 0.261 51 P C -0.661 176.457 177.300 -0.302 0.000 1.352 51 P CA 0.209 63.067 63.100 -0.403 0.000 0.891 51 P CB 0.008 31.526 31.700 -0.302 0.000 1.383 52 F N -2.170 117.597 119.950 -0.305 0.000 2.629 52 F HA 0.819 5.341 4.527 -0.008 0.000 0.316 52 F C -0.473 175.100 175.800 -0.378 0.000 1.081 52 F CA -2.583 55.214 58.000 -0.338 0.000 0.954 52 F CB 0.375 39.173 39.000 -0.336 0.000 1.337 52 F HN -0.242 nan 8.300 nan 0.000 0.474 53 A N 1.463 124.196 122.820 -0.145 0.000 2.476 53 A HA 0.117 4.430 4.320 -0.011 0.000 0.275 53 A C 0.565 178.066 177.584 -0.139 0.000 1.133 53 A CA -0.193 51.692 52.037 -0.254 0.000 0.797 53 A CB -1.125 17.711 19.000 -0.275 0.000 1.081 53 A HN 0.959 nan 8.150 nan 0.000 0.510 54 Y N 2.040 122.062 120.300 -0.463 0.000 2.219 54 Y HA -0.320 4.224 4.550 -0.009 0.000 0.283 54 Y C 1.731 177.620 175.900 -0.019 0.000 1.191 54 Y CA 2.655 60.592 58.100 -0.272 0.000 1.199 54 Y CB 0.119 38.319 38.460 -0.433 0.000 0.972 54 Y HN 0.789 nan 8.280 nan 0.000 0.527 55 D N 0.155 120.604 120.400 0.081 0.000 2.182 55 D HA -0.218 4.415 4.640 -0.011 0.000 0.201 55 D C 2.152 178.681 176.300 0.383 0.000 0.986 55 D CA 1.755 55.848 54.000 0.155 0.000 0.847 55 D CB -0.545 40.137 40.800 -0.197 0.000 0.942 55 D HN 0.688 nan 8.370 nan 0.000 0.467 56 I N -2.009 118.713 120.570 0.253 0.000 2.700 56 I HA -0.153 4.010 4.170 -0.011 0.000 0.261 56 I C 1.704 178.011 176.117 0.318 0.000 1.219 56 I CA 0.992 62.569 61.300 0.462 0.000 1.463 56 I CB -0.257 37.923 38.000 0.300 0.000 1.092 56 I HN -0.077 nan 8.210 nan 0.000 0.452 57 L N 1.051 122.280 121.223 0.009 0.000 2.463 57 L HA 0.031 4.364 4.340 -0.011 0.000 0.219 57 L C 2.777 179.575 176.870 -0.120 0.000 1.088 57 L CA 0.963 55.596 54.840 -0.346 0.000 0.849 57 L CB -0.638 41.023 42.059 -0.664 0.000 1.012 57 L HN 0.378 nan 8.230 nan 0.000 0.468 58 T N -3.013 111.717 114.554 0.294 0.000 2.708 58 T HA -0.216 4.127 4.350 -0.011 0.000 0.266 58 T C 1.892 176.781 174.700 0.314 0.000 1.037 58 T CA 1.827 64.206 62.100 0.465 0.000 1.146 58 T CB -0.944 68.276 68.868 0.586 0.000 0.865 58 T HN 0.395 nan 8.240 nan 0.000 0.435 59 T N -0.353 114.315 114.554 0.190 0.000 3.155 59 T HA 0.095 4.438 4.350 -0.011 0.000 0.264 59 T C 1.757 176.510 174.700 0.089 0.000 1.160 59 T CA 0.550 62.675 62.100 0.043 0.000 1.075 59 T CB -0.664 68.145 68.868 -0.099 0.000 0.921 59 T HN 0.296 nan 8.240 nan 0.000 0.533 60 V N -0.205 119.791 119.914 0.136 0.000 2.825 60 V HA 0.250 4.363 4.120 -0.011 0.000 0.246 60 V C 1.178 177.453 176.094 0.300 0.000 1.068 60 V CA 0.167 62.625 62.300 0.263 0.000 1.088 60 V CB -0.631 31.336 31.823 0.240 0.000 0.733 60 V HN 0.350 nan 8.190 nan 0.000 0.468 66 R N 1.979 122.357 120.500 -0.203 0.000 2.285 66 R HA 0.113 4.446 4.340 -0.011 0.000 0.213 66 R C 1.609 177.661 176.300 -0.414 0.000 1.068 66 R CA 1.070 56.788 56.100 -0.636 0.000 1.004 66 R CB -0.832 28.251 30.300 -2.028 0.000 0.873 66 R HN 0.686 nan 8.270 nan 0.000 0.467 67 A N 0.425 123.128 122.820 -0.195 0.000 1.958 67 A HA -0.168 4.145 4.320 -0.011 0.000 0.221 67 A C 0.816 178.184 177.584 -0.360 0.000 1.178 67 A CA 1.086 52.988 52.037 -0.224 0.000 0.642 67 A CB -0.610 18.114 19.000 -0.459 0.000 0.816 67 A HN 0.201 nan 8.150 nan 0.000 0.453 68 F N 1.599 121.491 119.950 -0.096 0.000 2.659 68 F HA 0.298 4.817 4.527 -0.012 0.000 0.360 68 F C 0.269 176.032 175.800 -0.062 0.000 1.218 68 F CA 0.445 58.413 58.000 -0.052 0.000 1.317 68 F CB -0.349 38.637 39.000 -0.023 0.000 1.697 68 F HN -0.101 nan 8.300 nan 0.000 0.637 69 T N 0.086 114.674 114.554 0.057 0.000 2.933 69 T HA 0.229 4.572 4.350 -0.011 0.000 0.305 69 T C -0.669 174.064 174.700 0.055 0.000 1.092 69 T CA -1.141 60.972 62.100 0.022 0.000 1.008 69 T CB 2.163 71.035 68.868 0.008 0.000 1.102 69 T HN 0.204 nan 8.240 nan 0.000 0.469 70 K N 2.459 122.845 120.400 -0.023 0.000 2.284 70 K HA 0.283 4.596 4.320 -0.011 0.000 0.287 70 K C -1.383 175.178 176.600 -0.065 0.000 1.081 70 K CA -0.381 55.918 56.287 0.020 0.000 0.910 70 K CB 0.224 32.732 32.500 0.014 0.000 1.088 70 K HN 0.591 nan 8.250 nan 0.000 0.478 71 Y N 5.863 126.168 120.300 0.008 0.000 2.369 71 Y HA 0.232 4.775 4.550 -0.012 0.000 0.337 71 Y C -1.711 174.192 175.900 0.005 0.000 0.961 71 Y CA -2.239 55.852 58.100 -0.015 0.000 1.186 71 Y CB 1.030 39.475 38.460 -0.025 0.000 1.139 71 Y HN 0.618 nan 8.280 nan 0.000 0.494 72 P HA -0.027 nan 4.420 nan 0.000 0.262 72 P C 0.324 177.681 177.300 0.095 0.000 1.182 72 P CA 0.237 63.377 63.100 0.067 0.000 0.761 72 P CB 1.197 32.908 31.700 0.019 0.000 0.795 73 A N 3.631 126.498 122.820 0.080 0.000 2.131 73 A HA -0.218 4.095 4.320 -0.011 0.000 0.220 73 A C 1.476 179.085 177.584 0.043 0.000 1.158 73 A CA 1.823 53.900 52.037 0.066 0.000 0.665 73 A CB -0.874 18.155 19.000 0.049 0.000 0.795 73 A HN 0.551 nan 8.150 nan 0.000 0.460 74 D N 0.230 120.652 120.400 0.037 0.000 2.144 74 D HA -0.037 4.596 4.640 -0.011 0.000 0.199 74 D C 0.790 177.104 176.300 0.022 0.000 0.984 74 D CA 0.707 54.721 54.000 0.024 0.000 0.834 74 D CB -0.446 40.365 40.800 0.019 0.000 0.955 74 D HN 0.536 nan 8.370 nan 0.000 0.465 75 I N 0.923 121.515 120.570 0.037 0.000 2.472 75 I HA 0.058 4.222 4.170 -0.011 0.000 0.290 75 I C 0.670 176.790 176.117 0.005 0.000 1.016 75 I CA -0.724 60.591 61.300 0.026 0.000 1.348 75 I CB 1.040 39.055 38.000 0.024 0.000 1.417 75 I HN -0.079 nan 8.210 nan 0.000 0.521 76 Q N 5.220 124.984 119.800 -0.058 0.000 2.297 76 Q HA -0.000 4.333 4.340 -0.011 0.000 0.267 76 Q C -0.589 175.195 176.000 -0.360 0.000 1.006 76 Q CA -0.008 55.717 55.803 -0.130 0.000 0.896 76 Q CB 0.772 29.460 28.738 -0.084 0.000 1.186 76 Q HN 0.495 nan 8.270 nan 0.000 0.392 77 D N 4.278 124.398 120.400 -0.466 0.000 2.524 77 D HA -0.020 4.613 4.640 -0.011 0.000 0.222 77 D C 0.511 176.518 176.300 -0.488 0.000 1.142 77 D CA -0.122 53.367 54.000 -0.852 0.000 0.973 77 D CB 0.164 40.615 40.800 -0.582 0.000 1.025 77 D HN 0.662 nan 8.370 nan 0.000 0.519 78 Y N 3.317 123.219 120.300 -0.663 0.000 2.151 78 Y HA -0.292 4.250 4.550 -0.012 0.000 0.284 78 Y C 1.045 176.546 175.900 -0.664 0.000 1.166 78 Y CA 1.847 59.550 58.100 -0.662 0.000 1.163 78 Y CB -0.207 37.729 38.460 -0.874 0.000 0.974 78 Y HN 0.305 nan 8.280 nan 0.000 0.511 79 F N 0.016 119.717 119.950 -0.415 0.000 2.128 79 F HA -0.057 4.463 4.527 -0.012 0.000 0.295 79 F C 2.311 177.958 175.800 -0.255 0.000 1.100 79 F CA 1.568 59.263 58.000 -0.508 0.000 1.260 79 F CB -0.669 38.108 39.000 -0.372 0.000 1.009 79 F HN -0.172 nan 8.300 nan 0.000 0.476 80 K N -0.045 120.367 120.400 0.020 0.000 2.148 80 K HA -0.149 4.164 4.320 -0.011 0.000 0.204 80 K C 1.950 178.609 176.600 0.098 0.000 1.050 80 K CA 0.960 57.324 56.287 0.128 0.000 0.942 80 K CB -0.251 32.236 32.500 -0.022 0.000 0.724 80 K HN 0.232 nan 8.250 nan 0.000 0.446 81 Q N 0.058 119.794 119.800 -0.108 0.000 2.364 81 Q HA -0.109 4.225 4.340 -0.011 0.000 0.209 81 Q C 1.921 177.798 176.000 -0.206 0.000 0.977 81 Q CA 1.613 57.332 55.803 -0.140 0.000 0.885 81 Q CB -0.161 28.458 28.738 -0.197 0.000 0.941 81 Q HN 0.481 nan 8.270 nan 0.000 0.464 82 T N -2.816 111.525 114.554 -0.356 0.000 3.100 82 T HA 0.079 4.422 4.350 -0.011 0.000 0.253 82 T C 0.480 174.929 174.700 -0.418 0.000 1.118 82 T CA -0.127 61.688 62.100 -0.476 0.000 1.058 82 T CB -0.102 68.333 68.868 -0.721 0.000 0.953 82 T HN -0.093 nan 8.240 nan 0.000 0.515 83 F N 2.493 122.456 119.950 0.022 0.000 2.408 83 F HA 0.531 5.051 4.527 -0.011 0.000 0.325 83 F C -2.016 173.816 175.800 0.053 0.000 1.082 83 F CA -2.679 55.376 58.000 0.092 0.000 1.032 83 F CB 0.910 40.009 39.000 0.165 0.000 1.259 83 F HN -0.114 nan 8.300 nan 0.000 0.503 84 P HA 0.327 nan 4.420 nan 0.000 0.219 84 P C -0.999 176.434 177.300 0.221 0.000 1.847 84 P CA -0.070 63.238 63.100 0.346 0.000 1.110 84 P CB 1.015 32.845 31.700 0.217 0.000 1.839 85 E N 0.639 120.928 120.200 0.148 0.000 2.583 85 E HA 0.359 4.702 4.350 -0.011 0.000 0.204 85 E C 0.979 177.606 176.600 0.045 0.000 0.860 85 E CA 0.621 57.071 56.400 0.082 0.000 1.473 85 E CB 0.324 30.037 29.700 0.021 0.000 1.469 85 E HN 0.477 nan 8.360 nan 0.000 0.788 86 G N 0.271 108.949 108.800 -0.204 0.000 2.545 86 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.216 86 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.216 86 G C -0.823 174.008 174.900 -0.115 0.000 1.314 86 G CA -0.207 44.627 45.100 -0.444 0.000 0.906 86 G HN 0.422 nan 8.290 nan 0.000 0.563 87 Y N -1.852 118.348 120.300 -0.166 0.000 2.788 87 Y HA 0.793 5.336 4.550 -0.011 0.000 0.335 87 Y C -0.597 175.386 175.900 0.138 0.000 1.287 87 Y CA -0.500 57.581 58.100 -0.031 0.000 1.068 87 Y CB 0.596 38.996 38.460 -0.100 0.000 1.340 87 Y HN 1.668 nan 8.280 nan 0.000 0.449 88 H N -0.759 118.315 119.070 0.006 0.000 2.928 88 H HA 0.747 5.296 4.556 -0.012 0.000 0.371 88 H C -1.641 173.755 175.328 0.113 0.000 1.186 88 H CA -1.154 54.794 56.048 -0.168 0.000 1.134 88 H CB 2.222 31.898 29.762 -0.143 0.000 1.824 88 H HN 1.028 nan 8.280 nan 0.000 0.554 89 W N 0.674 121.957 121.300 -0.027 0.000 3.033 89 W HA 0.668 5.321 4.660 -0.012 0.000 0.336 89 W C -1.774 174.702 176.519 -0.070 0.000 1.173 89 W CA -0.919 56.379 57.345 -0.078 0.000 1.185 89 W CB 1.660 31.101 29.460 -0.031 0.000 1.425 89 W HN 0.754 nan 8.180 nan 0.000 0.536 90 E N 2.072 122.415 120.200 0.239 0.000 2.266 90 E HA 0.604 4.947 4.350 -0.011 0.000 0.268 90 E C -1.160 175.537 176.600 0.163 0.000 0.879 90 E CA -1.093 55.383 56.400 0.127 0.000 0.762 90 E CB 3.417 33.135 29.700 0.030 0.000 1.199 90 E HN 0.393 nan 8.360 nan 0.000 0.422 91 R N 1.274 121.855 120.500 0.136 0.000 2.651 91 R HA 0.443 4.776 4.340 -0.011 0.000 0.278 91 R C -1.469 174.744 176.300 -0.145 0.000 1.010 91 R CA -0.505 55.589 56.100 -0.010 0.000 0.896 91 R CB 1.665 31.978 30.300 0.022 0.000 1.211 91 R HN 0.715 nan 8.270 nan 0.000 0.456 92 S N 3.674 119.249 115.700 -0.210 0.000 2.482 92 S HA 0.600 5.063 4.470 -0.011 0.000 0.303 92 S C -0.425 173.957 174.600 -0.363 0.000 1.091 92 S CA -0.956 57.095 58.200 -0.248 0.000 1.057 92 S CB 1.661 64.757 63.200 -0.172 0.000 1.031 92 S HN 0.567 nan 8.310 nan 0.000 0.485 93 M N 2.490 121.849 119.600 -0.401 0.000 2.022 93 M HA 0.310 4.783 4.480 -0.011 0.000 0.298 93 M C -0.899 175.207 176.300 -0.323 0.000 0.909 93 M CA -0.192 54.799 55.300 -0.516 0.000 0.914 93 M CB 2.013 34.191 32.600 -0.704 0.000 1.486 93 M HN 0.644 nan 8.290 nan 0.000 0.415 94 T N 2.848 117.246 114.554 -0.260 0.000 2.762 94 T HA 0.404 4.747 4.350 -0.011 0.000 0.303 94 T C -0.562 174.037 174.700 -0.169 0.000 0.977 94 T CA -0.198 61.813 62.100 -0.148 0.000 0.961 94 T CB -0.124 68.684 68.868 -0.099 0.000 0.944 94 T HN 0.273 nan 8.240 nan 0.000 0.481 95 Y N 1.908 122.200 120.300 -0.014 0.000 2.326 95 Y HA 0.123 4.665 4.550 -0.014 0.000 0.333 95 Y C 2.020 177.867 175.900 -0.088 0.000 1.240 95 Y CA -0.772 57.292 58.100 -0.061 0.000 1.365 95 Y CB 0.689 39.195 38.460 0.077 0.000 1.289 95 Y HN 0.699 nan 8.280 nan 0.000 0.548 96 E N 0.018 120.201 120.200 -0.028 0.000 2.209 96 E HA -0.238 4.105 4.350 -0.011 0.000 0.196 96 E C 0.201 176.866 176.600 0.108 0.000 0.993 96 E CA 1.613 58.023 56.400 0.017 0.000 0.819 96 E CB -0.252 29.443 29.700 -0.008 0.000 0.745 96 E HN 0.747 nan 8.360 nan 0.000 0.477 97 D N 0.546 121.076 120.400 0.215 0.000 2.561 97 D HA -0.045 4.588 4.640 -0.011 0.000 0.232 97 D C -0.073 176.311 176.300 0.141 0.000 1.198 97 D CA -0.205 53.922 54.000 0.213 0.000 0.826 97 D CB 0.172 41.155 40.800 0.306 0.000 0.992 97 D HN 0.045 nan 8.370 nan 0.000 0.490 98 Q N -1.020 118.834 119.800 0.091 0.000 2.393 98 Q HA -0.142 4.192 4.340 -0.011 0.000 0.235 98 Q C 0.745 176.702 176.000 -0.072 0.000 0.823 98 Q CA 1.271 57.083 55.803 0.016 0.000 1.284 98 Q CB -2.544 26.195 28.738 0.003 0.000 1.669 98 Q HN 0.588 nan 8.270 nan 0.000 0.597 99 G N 0.897 109.627 108.800 -0.117 0.000 2.340 99 G HA2 0.401 4.354 3.960 -0.011 0.000 0.245 99 G HA3 0.401 4.354 3.960 -0.011 0.000 0.245 99 G C 0.087 174.763 174.900 -0.373 0.000 1.294 99 G CA -0.194 44.505 45.100 -0.669 0.000 0.896 99 G HN 0.187 nan 8.290 nan 0.000 0.522 100 I N 1.213 121.536 120.570 -0.412 0.000 2.533 100 I HA 0.313 4.476 4.170 -0.011 0.000 0.290 100 I C -0.419 175.584 176.117 -0.190 0.000 1.056 100 I CA -0.462 60.730 61.300 -0.178 0.000 1.057 100 I CB 1.758 39.665 38.000 -0.154 0.000 1.240 100 I HN 0.345 nan 8.210 nan 0.000 0.423 101 C N 3.323 122.544 119.300 -0.132 0.000 2.634 101 C HA 0.810 5.263 4.460 -0.011 0.000 0.313 101 C C 0.498 175.280 174.990 -0.347 0.000 1.198 101 C CA -0.468 58.392 59.018 -0.264 0.000 1.605 101 C CB 1.947 29.541 27.740 -0.244 0.000 2.196 101 C HN 0.883 nan 8.230 nan 0.000 0.486 102 T N -0.367 113.928 114.554 -0.433 0.000 2.908 102 T HA 0.892 5.235 4.350 -0.011 0.000 0.290 102 T C -0.696 173.741 174.700 -0.438 0.000 1.034 102 T CA -0.482 61.411 62.100 -0.345 0.000 1.010 102 T CB 1.890 70.618 68.868 -0.234 0.000 1.068 102 T HN 1.312 nan 8.240 nan 0.000 0.481 103 A N 1.396 124.060 122.820 -0.259 0.000 2.520 103 A HA 0.800 5.113 4.320 -0.011 0.000 0.298 103 A C -0.424 177.037 177.584 -0.206 0.000 1.051 103 A CA -0.862 51.063 52.037 -0.186 0.000 0.690 103 A CB 1.767 20.775 19.000 0.013 0.000 1.281 103 A HN 0.891 nan 8.150 nan 0.000 0.402 104 T N 0.909 115.274 114.554 -0.314 0.000 2.893 104 T HA 0.737 5.081 4.350 -0.011 0.000 0.291 104 T C -0.623 173.672 174.700 -0.675 0.000 1.028 104 T CA -0.473 61.346 62.100 -0.469 0.000 0.995 104 T CB 1.649 70.356 68.868 -0.268 0.000 1.051 104 T HN 0.947 nan 8.240 nan 0.000 0.470 105 S N 1.961 117.060 115.700 -1.002 0.000 2.619 105 S HA 0.525 4.988 4.470 -0.011 0.000 0.280 105 S C -1.398 172.842 174.600 -0.599 0.000 1.150 105 S CA -0.775 56.892 58.200 -0.888 0.000 0.978 105 S CB 0.695 63.067 63.200 -1.381 0.000 1.041 105 S HN 0.647 nan 8.310 nan 0.000 0.485 106 N N 4.587 123.113 118.700 -0.290 0.000 2.444 106 N HA 0.510 5.243 4.740 -0.011 0.000 0.262 106 N C -1.231 174.244 175.510 -0.058 0.000 0.974 106 N CA -0.351 52.605 53.050 -0.156 0.000 0.933 106 N CB 0.489 38.921 38.487 -0.093 0.000 1.137 106 N HN 0.631 nan 8.380 nan 0.000 0.498 107 I N 2.106 122.617 120.570 -0.099 0.000 2.404 107 I HA 0.402 4.565 4.170 -0.011 0.000 0.293 107 I C 0.081 176.394 176.117 0.327 0.000 0.992 107 I CA -0.491 60.870 61.300 0.102 0.000 1.149 107 I CB 1.604 39.535 38.000 -0.115 0.000 1.315 107 I HN 0.584 nan 8.210 nan 0.000 0.446 108 S N 5.986 122.001 115.700 0.526 0.000 2.811 108 S HA 0.777 5.240 4.470 -0.011 0.000 0.311 108 S C -0.707 174.340 174.600 0.746 0.000 1.152 108 S CA -0.924 57.632 58.200 0.593 0.000 0.864 108 S CB 2.398 65.809 63.200 0.351 0.000 1.226 108 S HN 0.613 nan 8.310 nan 0.000 0.541 109 M N 0.744 120.699 119.600 0.593 0.000 2.386 109 M HA 0.565 5.038 4.480 -0.011 0.000 0.293 109 M C -2.049 174.434 176.300 0.305 0.000 1.120 109 M CA -0.386 55.166 55.300 0.419 0.000 0.909 109 M CB 1.991 34.748 32.600 0.261 0.000 1.661 109 M HN 0.867 nan 8.290 nan 0.000 0.452 110 R N 2.860 123.559 120.500 0.332 0.000 2.502 110 R HA 0.644 4.977 4.340 -0.011 0.000 0.298 110 R C 0.319 176.716 176.300 0.161 0.000 1.018 110 R CA 0.162 56.389 56.100 0.211 0.000 0.899 110 R CB 1.740 32.122 30.300 0.136 0.000 1.181 110 R HN 1.041 nan 8.270 nan 0.000 0.444 111 G N 2.775 111.619 108.800 0.073 0.000 2.591 111 G HA2 -0.414 3.539 3.960 -0.011 0.000 0.298 111 G HA3 -0.414 3.539 3.960 -0.011 0.000 0.298 111 G C 0.193 175.073 174.900 -0.034 0.000 1.195 111 G CA 0.658 45.776 45.100 0.030 0.000 0.989 111 G HN 0.763 nan 8.290 nan 0.000 0.551 112 D N 0.166 120.536 120.400 -0.049 0.000 2.358 112 D HA 0.343 4.976 4.640 -0.011 0.000 0.224 112 D C 0.555 176.722 176.300 -0.222 0.000 1.123 112 D CA 0.463 54.386 54.000 -0.128 0.000 0.833 112 D CB -0.360 40.399 40.800 -0.070 0.000 0.946 112 D HN 0.623 nan 8.370 nan 0.000 0.505 113 C N 0.530 119.711 119.300 -0.198 0.000 2.456 113 C HA 0.680 5.133 4.460 -0.011 0.000 0.325 113 C C -0.841 173.922 174.990 -0.377 0.000 1.217 113 C CA -0.837 57.986 59.018 -0.324 0.000 1.687 113 C CB -0.260 27.262 27.740 -0.363 0.000 2.270 113 C HN 0.157 nan 8.230 nan 0.000 0.499 114 F N 3.736 123.560 119.950 -0.211 0.000 2.397 114 F HA 0.695 5.215 4.527 -0.011 0.000 0.331 114 F C -0.054 175.559 175.800 -0.312 0.000 1.090 114 F CA -0.378 57.611 58.000 -0.017 0.000 1.065 114 F CB 0.861 39.994 39.000 0.222 0.000 1.184 114 F HN 0.434 nan 8.300 nan 0.000 0.499 115 F N 1.803 122.007 119.950 0.423 0.000 2.547 115 F HA 0.504 5.024 4.527 -0.012 0.000 0.316 115 F C -1.139 174.950 175.800 0.482 0.000 1.121 115 F CA -1.061 57.095 58.000 0.261 0.000 0.911 115 F CB 1.459 40.572 39.000 0.188 0.000 1.179 115 F HN 0.159 nan 8.300 nan 0.000 0.443 116 Y N 0.836 121.320 120.300 0.307 0.000 2.409 116 Y HA 0.424 4.967 4.550 -0.012 0.000 0.343 116 Y C -0.596 175.397 175.900 0.156 0.000 0.973 116 Y CA -2.296 55.926 58.100 0.204 0.000 1.064 116 Y CB 1.401 39.976 38.460 0.191 0.000 1.207 116 Y HN 0.414 nan 8.280 nan 0.000 0.452 117 D N 3.244 123.789 120.400 0.241 0.000 2.381 117 D HA 0.540 5.173 4.640 -0.011 0.000 0.235 117 D C -1.062 175.263 176.300 0.041 0.000 1.068 117 D CA -0.151 53.924 54.000 0.125 0.000 0.832 117 D CB 0.552 41.393 40.800 0.067 0.000 1.101 117 D HN 0.510 nan 8.370 nan 0.000 0.515 118 I N 2.857 123.467 120.570 0.067 0.000 2.498 118 I HA 0.423 4.587 4.170 -0.011 0.000 0.290 118 I C -0.201 175.918 176.117 0.005 0.000 1.032 118 I CA -1.071 60.237 61.300 0.014 0.000 1.073 118 I CB 2.098 40.176 38.000 0.130 0.000 1.251 118 I HN 0.111 nan 8.210 nan 0.000 0.426 119 R N 5.632 126.100 120.500 -0.053 0.000 2.562 119 R HA 0.650 4.983 4.340 -0.011 0.000 0.298 119 R C -2.027 174.288 176.300 0.026 0.000 0.961 119 R CA -0.527 55.552 56.100 -0.035 0.000 0.881 119 R CB 1.350 31.599 30.300 -0.084 0.000 1.159 119 R HN 0.536 nan 8.270 nan 0.000 0.450 120 F N 2.505 122.387 119.950 -0.113 0.000 2.561 120 F HA 0.463 4.984 4.527 -0.009 0.000 0.313 120 F C -1.509 174.252 175.800 -0.066 0.000 1.126 120 F CA -0.520 57.441 58.000 -0.065 0.000 0.918 120 F CB 2.041 41.043 39.000 0.004 0.000 1.199 120 F HN 0.647 nan 8.300 nan 0.000 0.444 121 D N 3.217 123.425 120.400 -0.319 0.000 2.879 121 D HA 0.602 5.235 4.640 -0.011 0.000 0.236 121 D C -0.753 175.393 176.300 -0.257 0.000 1.171 121 D CA -0.496 53.430 54.000 -0.124 0.000 0.868 121 D CB 2.247 42.978 40.800 -0.114 0.000 1.598 121 D HN 0.758 nan 8.370 nan 0.000 0.497 122 G N 0.360 109.187 108.800 0.045 0.000 2.513 122 G HA2 0.653 4.607 3.960 -0.011 0.000 0.317 122 G HA3 0.653 4.607 3.960 -0.011 0.000 0.317 122 G C -0.607 174.319 174.900 0.043 0.000 1.277 122 G CA -0.687 44.464 45.100 0.086 0.000 0.955 122 G HN 0.434 nan 8.290 nan 0.000 0.484 123 T N -0.931 113.546 114.554 -0.129 0.000 2.906 123 T HA 0.467 4.810 4.350 -0.011 0.000 0.295 123 T C 0.190 174.745 174.700 -0.242 0.000 1.075 123 T CA -0.819 61.213 62.100 -0.114 0.000 1.005 123 T CB 1.746 70.556 68.868 -0.096 0.000 1.136 123 T HN 0.551 nan 8.240 nan 0.000 0.498 124 N N -0.646 117.989 118.700 -0.107 0.000 2.721 124 N HA -0.147 4.586 4.740 -0.011 0.000 0.249 124 N C -1.081 174.365 175.510 -0.106 0.000 1.072 124 N CA 0.484 53.480 53.050 -0.090 0.000 0.710 124 N CB -1.640 36.788 38.487 -0.100 0.000 0.993 124 N HN 0.634 nan 8.380 nan 0.000 0.547 125 F N 1.175 121.138 119.950 0.022 0.000 2.472 125 F HA 0.255 4.778 4.527 -0.007 0.000 0.364 125 F C -1.463 174.342 175.800 0.008 0.000 1.090 125 F CA -2.044 55.962 58.000 0.011 0.000 1.188 125 F CB 0.456 39.442 39.000 -0.023 0.000 1.105 125 F HN -0.136 nan 8.300 nan 0.000 0.536 126 P HA 0.025 nan 4.420 nan 0.000 0.263 126 P C -1.943 175.409 177.300 0.087 0.000 1.195 126 P CA -0.750 62.423 63.100 0.122 0.000 0.762 126 P CB 0.372 32.137 31.700 0.108 0.000 0.799 127 P HA -0.258 nan 4.420 nan 0.000 0.222 127 P C 0.628 177.932 177.300 0.006 0.000 1.155 127 P CA 1.763 64.884 63.100 0.035 0.000 0.890 127 P CB -0.050 31.668 31.700 0.029 0.000 0.790 128 N N -1.995 116.706 118.700 0.002 0.000 2.203 128 N HA 0.117 4.850 4.740 -0.011 0.000 0.207 128 N C 0.989 176.471 175.510 -0.046 0.000 1.130 128 N CA 0.210 53.246 53.050 -0.022 0.000 0.861 128 N CB 0.182 38.661 38.487 -0.013 0.000 1.005 128 N HN 0.087 nan 8.380 nan 0.000 0.507 129 G N 1.689 110.464 108.800 -0.043 0.000 2.634 129 G HA2 0.139 4.092 3.960 -0.011 0.000 0.255 129 G HA3 0.139 4.092 3.960 -0.011 0.000 0.255 129 G C -1.285 173.487 174.900 -0.213 0.000 1.205 129 G CA -0.731 44.312 45.100 -0.095 0.000 0.884 129 G HN -0.037 nan 8.290 nan 0.000 0.549 130 P HA -0.058 nan 4.420 nan 0.000 0.225 130 P C 1.691 178.707 177.300 -0.474 0.000 1.148 130 P CA 0.397 63.239 63.100 -0.432 0.000 0.779 130 P CB 0.180 31.518 31.700 -0.603 0.000 0.780 131 V N -0.417 119.169 119.914 -0.548 0.000 2.331 131 V HA -0.117 3.996 4.120 -0.011 0.000 0.242 131 V C 2.487 178.351 176.094 -0.385 0.000 1.034 131 V CA 1.501 63.449 62.300 -0.588 0.000 1.027 131 V CB -0.988 30.157 31.823 -1.131 0.000 0.667 131 V HN 0.011 nan 8.190 nan 0.000 0.457 132 M N -0.233 119.195 119.600 -0.287 0.000 2.394 132 M HA 0.004 4.478 4.480 -0.011 0.000 0.264 132 M C 1.588 177.804 176.300 -0.140 0.000 1.073 132 M CA 1.131 56.341 55.300 -0.150 0.000 1.111 132 M CB -0.834 31.729 32.600 -0.063 0.000 1.401 132 M HN 0.344 nan 8.290 nan 0.000 0.448 133 Q N 0.469 120.171 119.800 -0.164 0.000 2.204 133 Q HA 0.151 4.484 4.340 -0.011 0.000 0.209 133 Q C -0.333 175.567 176.000 -0.168 0.000 0.861 133 Q CA -0.106 55.612 55.803 -0.143 0.000 0.971 133 Q CB 0.070 28.735 28.738 -0.120 0.000 1.095 133 Q HN 0.412 nan 8.270 nan 0.000 0.486 134 K N 1.252 121.525 120.400 -0.212 0.000 4.075 134 K HA -0.216 4.097 4.320 -0.011 0.000 0.278 134 K C -0.100 176.383 176.600 -0.196 0.000 0.862 134 K CA 0.597 56.745 56.287 -0.232 0.000 0.762 134 K CB -0.881 31.481 32.500 -0.230 0.000 1.660 134 K HN 0.191 nan 8.250 nan 0.000 0.437 135 K N 0.042 120.314 120.400 -0.214 0.000 2.537 135 K HA 0.024 4.337 4.320 -0.011 0.000 0.206 135 K C 0.319 176.810 176.600 -0.182 0.000 1.041 135 K CA 0.084 56.266 56.287 -0.176 0.000 1.090 135 K CB 0.998 33.398 32.500 -0.168 0.000 0.833 135 K HN 0.479 nan 8.250 nan 0.000 0.493 136 T N -2.777 111.653 114.554 -0.206 0.000 2.928 136 T HA 0.425 4.768 4.350 -0.011 0.000 0.284 136 T C 0.789 175.401 174.700 -0.148 0.000 1.008 136 T CA -0.834 61.144 62.100 -0.202 0.000 1.057 136 T CB 1.354 70.062 68.868 -0.266 0.000 1.018 136 T HN -0.010 nan 8.240 nan 0.000 0.493 137 L N 0.486 121.634 121.223 -0.125 0.000 2.519 137 L HA 0.444 4.777 4.340 -0.011 0.000 0.194 137 L C 0.675 177.520 176.870 -0.042 0.000 1.072 137 L CA 0.081 54.885 54.840 -0.059 0.000 0.845 137 L CB 0.182 42.219 42.059 -0.037 0.000 1.138 137 L HN 0.882 nan 8.230 nan 0.000 0.487 138 K N -2.054 118.302 120.400 -0.073 0.000 2.615 138 K HA 0.217 4.530 4.320 -0.011 0.000 0.291 138 K C -2.070 174.489 176.600 -0.068 0.000 1.017 138 K CA -0.833 55.439 56.287 -0.025 0.000 0.882 138 K CB 0.499 33.050 32.500 0.084 0.000 1.522 138 K HN -0.198 nan 8.250 nan 0.000 0.412 139 W N 2.132 123.508 121.300 0.127 0.000 2.287 139 W HA 0.222 4.874 4.660 -0.013 0.000 0.313 139 W C 0.134 176.706 176.519 0.087 0.000 1.267 139 W CA -0.244 57.163 57.345 0.103 0.000 1.201 139 W CB 0.888 30.387 29.460 0.065 0.000 1.196 139 W HN 0.295 nan 8.180 nan 0.000 0.536 140 E N 4.660 125.056 120.200 0.327 0.000 2.373 140 E HA 0.082 4.426 4.350 -0.011 0.000 0.267 140 E C -1.861 174.838 176.600 0.165 0.000 1.032 140 E CA -1.644 54.882 56.400 0.210 0.000 0.889 140 E CB -0.219 29.574 29.700 0.155 0.000 0.984 140 E HN 0.062 nan 8.360 nan 0.000 0.425 141 P HA -0.112 nan 4.420 nan 0.000 0.264 141 P C -0.462 176.870 177.300 0.053 0.000 1.173 141 P CA 0.540 63.693 63.100 0.088 0.000 0.761 141 P CB 0.401 32.142 31.700 0.069 0.000 0.794 142 S N 0.573 116.300 115.700 0.045 0.000 2.627 142 S HA 0.677 5.141 4.470 -0.011 0.000 0.283 142 S C -0.757 173.868 174.600 0.042 0.000 1.127 142 S CA -0.708 57.497 58.200 0.007 0.000 0.863 142 S CB 1.500 64.648 63.200 -0.086 0.000 1.121 142 S HN 0.273 nan 8.310 nan 0.000 0.479 143 T N 1.458 116.020 114.554 0.015 0.000 2.833 143 T HA 0.425 4.768 4.350 -0.011 0.000 0.297 143 T C -0.793 173.925 174.700 0.030 0.000 1.015 143 T CA -0.415 61.691 62.100 0.010 0.000 0.963 143 T CB 0.972 69.832 68.868 -0.014 0.000 0.955 143 T HN 0.708 nan 8.240 nan 0.000 0.449 144 E N 2.825 123.067 120.200 0.070 0.000 2.259 144 E HA 0.220 4.563 4.350 -0.011 0.000 0.281 144 E C -0.269 176.358 176.600 0.044 0.000 1.027 144 E CA -0.658 55.800 56.400 0.096 0.000 0.838 144 E CB 0.666 30.525 29.700 0.265 0.000 1.066 144 E HN 0.343 nan 8.360 nan 0.000 0.401 145 K N 6.572 127.011 120.400 0.065 0.000 2.292 145 K HA 0.190 4.503 4.320 -0.011 0.000 0.270 145 K C -0.792 175.885 176.600 0.129 0.000 1.062 145 K CA -0.636 55.693 56.287 0.070 0.000 0.916 145 K CB 0.500 33.043 32.500 0.072 0.000 1.166 145 K HN 0.530 nan 8.250 nan 0.000 0.458 146 M N 5.356 124.926 119.600 -0.051 0.000 2.188 146 M HA 0.284 4.757 4.480 -0.011 0.000 0.357 146 M C -0.478 175.794 176.300 -0.047 0.000 1.204 146 M CA -0.568 54.628 55.300 -0.173 0.000 1.095 146 M CB 0.032 32.255 32.600 -0.629 0.000 1.604 146 M HN 0.557 nan 8.290 nan 0.000 0.464 147 Y N -0.733 119.483 120.300 -0.141 0.000 2.677 147 Y HA 0.721 5.264 4.550 -0.012 0.000 0.334 147 Y C -1.712 174.135 175.900 -0.088 0.000 1.196 147 Y CA -1.477 56.560 58.100 -0.106 0.000 1.059 147 Y CB 0.797 39.215 38.460 -0.071 0.000 1.315 147 Y HN 0.235 nan 8.280 nan 0.000 0.455 148 V N 2.280 122.181 119.914 -0.021 0.000 2.347 148 V HA 0.400 4.513 4.120 -0.011 0.000 0.280 148 V C -0.606 175.495 176.094 0.012 0.000 1.021 148 V CA -0.440 61.795 62.300 -0.107 0.000 0.847 148 V CB 1.151 32.915 31.823 -0.098 0.000 0.990 148 V HN 0.787 nan 8.190 nan 0.000 0.444 149 E N 3.326 123.499 120.200 -0.044 0.000 2.187 149 E HA 0.378 4.721 4.350 -0.011 0.000 0.268 149 E C -0.758 175.838 176.600 -0.008 0.000 0.896 149 E CA -0.594 55.831 56.400 0.042 0.000 0.766 149 E CB 1.099 30.872 29.700 0.120 0.000 1.142 149 E HN 0.727 nan 8.360 nan 0.000 0.408 150 D N 3.386 123.789 120.400 0.006 0.000 2.701 150 D HA -0.199 4.435 4.640 -0.011 0.000 0.235 150 D C 0.675 176.964 176.300 -0.019 0.000 1.155 150 D CA 1.661 55.658 54.000 -0.005 0.000 0.649 150 D CB -1.395 39.404 40.800 -0.001 0.000 1.050 150 D HN 0.927 nan 8.370 nan 0.000 0.425 151 G N -2.181 106.601 108.800 -0.029 0.000 2.166 151 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.260 151 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.260 151 G C 0.336 175.200 174.900 -0.061 0.000 0.986 151 G CA 0.401 45.476 45.100 -0.041 0.000 0.683 151 G HN 0.700 nan 8.290 nan 0.000 0.527 152 V N 0.992 120.860 119.914 -0.077 0.000 2.448 152 V HA 0.616 4.729 4.120 -0.011 0.000 0.295 152 V C 0.316 176.310 176.094 -0.167 0.000 1.025 152 V CA -0.987 61.256 62.300 -0.096 0.000 0.859 152 V CB 1.713 33.494 31.823 -0.070 0.000 0.988 152 V HN 0.408 nan 8.190 nan 0.000 0.431 153 L N 6.598 127.704 121.223 -0.194 0.000 2.361 153 L HA 0.427 4.760 4.340 -0.011 0.000 0.278 153 L C -0.013 176.788 176.870 -0.115 0.000 1.113 153 L CA 0.648 55.339 54.840 -0.248 0.000 0.849 153 L CB -0.001 41.798 42.059 -0.433 0.000 1.155 153 L HN 0.600 nan 8.230 nan 0.000 0.452 154 K N 3.403 123.631 120.400 -0.286 0.000 2.281 154 K HA 0.839 5.152 4.320 -0.011 0.000 0.242 154 K C -0.596 175.897 176.600 -0.179 0.000 0.971 154 K CA -0.865 55.229 56.287 -0.321 0.000 0.834 154 K CB 2.029 34.114 32.500 -0.691 0.000 1.181 154 K HN 0.782 nan 8.250 nan 0.000 0.435 155 G N 1.526 110.337 108.800 0.017 0.000 2.707 155 G HA2 0.373 4.326 3.960 -0.011 0.000 0.299 155 G HA3 0.373 4.326 3.960 -0.011 0.000 0.299 155 G C -1.484 173.480 174.900 0.107 0.000 1.442 155 G CA -0.440 44.749 45.100 0.148 0.000 1.009 155 G HN 0.413 nan 8.290 nan 0.000 0.515 156 D N 0.232 120.732 120.400 0.167 0.000 2.248 156 D HA 0.662 5.295 4.640 -0.011 0.000 0.246 156 D C -0.712 175.635 176.300 0.079 0.000 1.027 156 D CA -0.363 53.718 54.000 0.135 0.000 0.853 156 D CB 2.713 43.622 40.800 0.181 0.000 1.243 156 D HN 0.349 nan 8.370 nan 0.000 0.462 157 V N 1.943 121.880 119.914 0.038 0.000 2.924 157 V HA 0.294 4.407 4.120 -0.011 0.000 0.300 157 V C -1.780 174.256 176.094 -0.097 0.000 1.227 157 V CA -0.798 61.471 62.300 -0.053 0.000 0.954 157 V CB 2.134 33.873 31.823 -0.139 0.000 1.055 157 V HN 0.465 nan 8.190 nan 0.000 0.429 158 N N 7.268 125.909 118.700 -0.099 0.000 2.426 158 N HA 0.575 5.308 4.740 -0.011 0.000 0.275 158 N C -0.690 174.729 175.510 -0.150 0.000 1.019 158 N CA -0.349 52.644 53.050 -0.095 0.000 0.941 158 N CB 1.627 40.085 38.487 -0.049 0.000 1.123 158 N HN 0.581 nan 8.380 nan 0.000 0.486 159 M N 1.432 120.934 119.600 -0.163 0.000 2.724 159 M HA 0.479 4.952 4.480 -0.011 0.000 0.310 159 M C -0.246 176.150 176.300 0.160 0.000 1.217 159 M CA -0.555 54.669 55.300 -0.127 0.000 0.894 159 M CB 2.308 34.573 32.600 -0.558 0.000 1.719 159 M HN 0.275 nan 8.290 nan 0.000 0.479 160 R N 1.418 122.109 120.500 0.318 0.000 2.518 160 R HA 0.547 4.881 4.340 -0.011 0.000 0.296 160 R C -1.366 175.163 176.300 0.382 0.000 1.080 160 R CA -0.647 55.637 56.100 0.306 0.000 0.922 160 R CB 1.297 31.655 30.300 0.097 0.000 1.184 160 R HN 0.610 nan 8.270 nan 0.000 0.445 161 L N 3.998 125.355 121.223 0.224 0.000 2.369 161 L HA 0.148 4.481 4.340 -0.011 0.000 0.279 161 L C 0.157 177.081 176.870 0.089 0.000 1.108 161 L CA -0.748 54.043 54.840 -0.081 0.000 0.852 161 L CB 0.532 42.410 42.059 -0.302 0.000 1.169 161 L HN 0.442 nan 8.230 nan 0.000 0.452 162 L N 5.490 126.757 121.223 0.073 0.000 2.559 162 L HA 0.039 4.372 4.340 -0.011 0.000 0.274 162 L C -0.465 176.327 176.870 -0.129 0.000 1.205 162 L CA 0.689 55.482 54.840 -0.079 0.000 0.907 162 L CB 0.103 42.149 42.059 -0.022 0.000 1.153 162 L HN 0.313 nan 8.230 nan 0.000 0.490 163 L N 4.656 125.770 121.223 -0.182 0.000 2.344 163 L HA 0.372 4.706 4.340 -0.011 0.000 0.272 163 L C 0.497 177.293 176.870 -0.124 0.000 1.035 163 L CA -0.388 54.369 54.840 -0.138 0.000 0.807 163 L CB 0.983 42.974 42.059 -0.113 0.000 1.237 163 L HN 0.646 nan 8.230 nan 0.000 0.442 164 E N 1.596 121.734 120.200 -0.102 0.000 2.729 164 E HA 0.217 4.561 4.350 -0.011 0.000 0.246 164 E C 0.700 177.256 176.600 -0.073 0.000 0.984 164 E CA 1.025 57.379 56.400 -0.077 0.000 0.951 164 E CB 0.115 29.773 29.700 -0.070 0.000 0.914 164 E HN 0.859 nan 8.360 nan 0.000 0.509 165 G N 2.332 111.094 108.800 -0.063 0.000 2.229 165 G HA2 -0.077 3.876 3.960 -0.011 0.000 0.189 165 G HA3 -0.077 3.876 3.960 -0.011 0.000 0.189 165 G C 0.542 175.407 174.900 -0.059 0.000 1.000 165 G CA -0.322 44.747 45.100 -0.052 0.000 0.663 165 G HN 1.174 nan 8.290 nan 0.000 0.493 166 G N -0.739 108.005 108.800 -0.093 0.000 2.760 166 G HA2 0.488 4.441 3.960 -0.011 0.000 0.246 166 G HA3 0.488 4.441 3.960 -0.011 0.000 0.246 166 G C 1.365 176.160 174.900 -0.175 0.000 1.359 166 G CA 1.235 46.261 45.100 -0.124 0.000 0.861 166 G HN 2.652 nan 8.290 nan 0.000 0.541 167 G N -1.360 107.327 108.800 -0.189 0.000 2.819 167 G HA2 0.309 4.263 3.960 -0.011 0.000 0.682 167 G HA3 0.309 4.263 3.960 -0.011 0.000 0.682 167 G C -0.434 174.262 174.900 -0.341 0.000 1.481 167 G CA 0.610 45.644 45.100 -0.111 0.000 0.904 167 G HN 1.819 nan 8.290 nan 0.000 0.563 168 H N -1.069 118.051 119.070 0.083 0.000 2.821 168 H HA 0.494 5.043 4.556 -0.012 0.000 0.373 168 H C -1.330 174.114 175.328 0.193 0.000 1.165 168 H CA -0.492 55.627 56.048 0.117 0.000 1.154 168 H CB 2.257 32.078 29.762 0.097 0.000 1.765 168 H HN 0.604 nan 8.280 nan 0.000 0.549 169 Y N 2.365 122.776 120.300 0.184 0.000 2.388 169 Y HA 0.297 4.839 4.550 -0.013 0.000 0.328 169 Y C -0.177 175.879 175.900 0.260 0.000 0.963 169 Y CA -0.725 57.483 58.100 0.179 0.000 1.240 169 Y CB 0.380 38.908 38.460 0.113 0.000 1.118 169 Y HN 0.446 nan 8.280 nan 0.000 0.484 170 R N 4.083 124.577 120.500 -0.011 0.000 2.490 170 R HA 0.473 4.806 4.340 -0.011 0.000 0.280 170 R C -1.045 175.204 176.300 -0.085 0.000 1.077 170 R CA -0.213 55.886 56.100 -0.002 0.000 1.065 170 R CB 0.826 31.133 30.300 0.012 0.000 1.003 170 R HN 0.709 nan 8.270 nan 0.000 0.470 171 C N 2.087 121.390 119.300 0.005 0.000 2.609 171 C HA 0.310 4.763 4.460 -0.011 0.000 0.313 171 C C -1.224 173.767 174.990 0.002 0.000 1.175 171 C CA -0.747 58.213 59.018 -0.096 0.000 1.434 171 C CB 1.376 29.009 27.740 -0.179 0.000 2.005 171 C HN 0.709 nan 8.230 nan 0.000 0.471 172 D N 3.877 124.266 120.400 -0.019 0.000 2.396 172 D HA 0.417 5.051 4.640 -0.011 0.000 0.225 172 D C -0.752 175.620 176.300 0.121 0.000 1.121 172 D CA 0.118 54.142 54.000 0.040 0.000 0.853 172 D CB 0.377 41.167 40.800 -0.018 0.000 1.043 172 D HN 0.329 nan 8.370 nan 0.000 0.500 173 F N 2.636 122.479 119.950 -0.178 0.000 2.411 173 F HA 0.324 4.846 4.527 -0.008 0.000 0.350 173 F C 0.908 176.631 175.800 -0.129 0.000 1.114 173 F CA -0.512 57.378 58.000 -0.184 0.000 1.135 173 F CB 0.966 39.829 39.000 -0.229 0.000 1.120 173 F HN -0.149 nan 8.300 nan 0.000 0.495 174 K N 3.337 123.715 120.400 -0.037 0.000 2.483 174 K HA 0.460 4.773 4.320 -0.011 0.000 0.256 174 K C -0.749 175.786 176.600 -0.109 0.000 0.961 174 K CA -0.405 55.857 56.287 -0.043 0.000 0.873 174 K CB 1.921 34.392 32.500 -0.049 0.000 1.107 174 K HN 0.522 nan 8.250 nan 0.000 0.432 175 T N 1.024 115.497 114.554 -0.136 0.000 2.856 175 T HA 0.355 4.698 4.350 -0.011 0.000 0.283 175 T C -0.257 174.220 174.700 -0.372 0.000 1.008 175 T CA -0.446 61.479 62.100 -0.292 0.000 0.997 175 T CB 1.812 70.389 68.868 -0.485 0.000 0.992 175 T HN 0.237 nan 8.240 nan 0.000 0.454 176 T N 2.793 117.123 114.554 -0.373 0.000 2.786 176 T HA 0.537 4.881 4.350 -0.011 0.000 0.283 176 T C -1.355 173.175 174.700 -0.284 0.000 0.992 176 T CA -0.435 61.504 62.100 -0.267 0.000 0.954 176 T CB 0.198 69.000 68.868 -0.110 0.000 0.934 176 T HN 0.424 nan 8.240 nan 0.000 0.440 177 Y N 2.896 123.261 120.300 0.109 0.000 2.328 177 Y HA 0.546 5.090 4.550 -0.009 0.000 0.337 177 Y C 0.537 176.525 175.900 0.146 0.000 0.966 177 Y CA -1.048 57.205 58.100 0.256 0.000 1.136 177 Y CB 1.298 40.013 38.460 0.425 0.000 1.170 177 Y HN 0.279 nan 8.280 nan 0.000 0.470 178 K N 2.386 122.894 120.400 0.180 0.000 2.541 178 K HA 0.758 5.071 4.320 -0.011 0.000 0.250 178 K C -0.825 175.823 176.600 0.079 0.000 0.950 178 K CA -0.941 55.372 56.287 0.042 0.000 0.805 178 K CB 2.472 34.868 32.500 -0.174 0.000 1.166 178 K HN 0.709 nan 8.250 nan 0.000 0.430 179 A N 2.457 125.347 122.820 0.116 0.000 2.425 179 A HA 0.118 4.431 4.320 -0.011 0.000 0.242 179 A C 1.014 178.637 177.584 0.065 0.000 1.077 179 A CA -0.099 51.931 52.037 -0.011 0.000 0.781 179 A CB 0.365 19.245 19.000 -0.200 0.000 1.020 179 A HN 0.745 nan 8.150 nan 0.000 0.494 180 K N 0.374 120.808 120.400 0.057 0.000 2.025 180 K HA -0.028 4.285 4.320 -0.011 0.000 0.207 180 K C 0.135 176.757 176.600 0.036 0.000 1.049 180 K CA 1.091 57.423 56.287 0.075 0.000 0.933 180 K CB -0.053 32.481 32.500 0.056 0.000 0.714 180 K HN 0.503 nan 8.250 nan 0.000 0.438 181 K N 1.927 122.325 120.400 -0.004 0.000 2.182 181 K HA 0.115 4.428 4.320 -0.011 0.000 0.262 181 K C -0.599 175.992 176.600 -0.015 0.000 0.957 181 K CA -0.478 55.805 56.287 -0.006 0.000 0.842 181 K CB 1.785 34.275 32.500 -0.016 0.000 1.099 181 K HN 0.022 nan 8.250 nan 0.000 0.438 182 E N 1.733 121.936 120.200 0.004 0.000 2.829 182 E HA -0.027 4.316 4.350 -0.011 0.000 0.264 182 E C -0.654 175.942 176.600 -0.007 0.000 0.922 182 E CA 0.310 56.717 56.400 0.012 0.000 0.960 182 E CB 0.297 30.004 29.700 0.013 0.000 0.918 182 E HN 0.352 nan 8.360 nan 0.000 0.497 183 V N 2.555 122.476 119.914 0.012 0.000 3.120 183 V HA 0.475 4.589 4.120 -0.011 0.000 0.303 183 V C -0.613 175.524 176.094 0.071 0.000 1.238 183 V CA -1.156 61.138 62.300 -0.010 0.000 1.008 183 V CB 1.776 33.522 31.823 -0.128 0.000 1.064 183 V HN 0.821 nan 8.190 nan 0.000 0.434 184 R N 2.966 123.489 120.500 0.040 0.000 2.484 184 R HA 0.331 4.664 4.340 -0.011 0.000 0.293 184 R C -0.600 175.739 176.300 0.066 0.000 1.023 184 R CA -0.256 55.867 56.100 0.038 0.000 1.037 184 R CB 0.141 30.444 30.300 0.006 0.000 0.951 184 R HN 0.828 nan 8.270 nan 0.000 0.418 185 L N 7.476 128.685 121.223 -0.024 0.000 2.461 185 L HA 0.247 4.580 4.340 -0.011 0.000 0.272 185 L C -1.627 175.166 176.870 -0.128 0.000 1.197 185 L CA -1.613 53.116 54.840 -0.185 0.000 0.836 185 L CB 0.599 42.536 42.059 -0.205 0.000 1.105 185 L HN 0.620 nan 8.230 nan 0.000 0.477 186 P HA 0.301 nan 4.420 nan 0.000 0.287 186 P C -1.359 175.947 177.300 0.009 0.000 1.296 186 P CA -0.716 62.356 63.100 -0.047 0.000 0.811 186 P CB 0.881 32.579 31.700 -0.003 0.000 1.211 187 D N -0.937 119.511 120.400 0.080 0.000 2.329 187 D HA 0.394 5.027 4.640 -0.011 0.000 0.246 187 D C 0.074 176.490 176.300 0.193 0.000 1.111 187 D CA -0.033 54.028 54.000 0.101 0.000 0.941 187 D CB 0.122 40.972 40.800 0.083 0.000 1.169 187 D HN 0.377 nan 8.370 nan 0.000 0.441 188 A N 1.784 124.674 122.820 0.117 0.000 2.563 188 A HA 0.301 4.614 4.320 -0.011 0.000 0.256 188 A C -0.251 177.422 177.584 0.148 0.000 1.056 188 A CA 0.588 52.682 52.037 0.095 0.000 0.775 188 A CB -0.915 18.127 19.000 0.070 0.000 0.973 188 A HN 0.751 nan 8.150 nan 0.000 0.516 189 H N 0.431 119.543 119.070 0.070 0.000 2.960 189 H HA 0.829 5.379 4.556 -0.011 0.000 0.303 189 H C -0.767 174.581 175.328 0.033 0.000 1.412 189 H CA -1.234 54.841 56.048 0.045 0.000 1.227 189 H CB 1.028 30.821 29.762 0.052 0.000 1.912 189 H HN 0.413 nan 8.280 nan 0.000 0.583 190 K N 0.423 120.903 120.400 0.133 0.000 2.281 190 K HA 0.564 4.877 4.320 -0.011 0.000 0.242 190 K C -0.982 175.629 176.600 0.019 0.000 0.971 190 K CA -0.853 55.454 56.287 0.033 0.000 0.834 190 K CB 2.440 34.942 32.500 0.003 0.000 1.181 190 K HN 0.509 nan 8.250 nan 0.000 0.435 191 I N 1.812 122.337 120.570 -0.076 0.000 2.512 191 I HA 0.146 4.309 4.170 -0.011 0.000 0.287 191 I C -1.053 174.866 176.117 -0.330 0.000 1.069 191 I CA -0.851 60.309 61.300 -0.235 0.000 1.056 191 I CB 2.209 40.029 38.000 -0.300 0.000 1.229 191 I HN 0.373 nan 8.210 nan 0.000 0.429 192 D N 5.039 125.256 120.400 -0.305 0.000 2.210 192 D HA 0.389 5.022 4.640 -0.011 0.000 0.249 192 D C -0.681 175.421 176.300 -0.331 0.000 1.078 192 D CA -0.029 53.833 54.000 -0.231 0.000 0.875 192 D CB 1.172 41.900 40.800 -0.120 0.000 1.175 192 D HN 0.449 nan 8.370 nan 0.000 0.440 193 H N 0.658 119.685 119.070 -0.072 0.000 2.600 193 H HA 0.525 5.074 4.556 -0.011 0.000 0.357 193 H C -0.198 175.102 175.328 -0.047 0.000 1.106 193 H CA -0.703 55.296 56.048 -0.081 0.000 1.193 193 H CB 1.795 31.487 29.762 -0.117 0.000 1.594 193 H HN 0.002 nan 8.280 nan 0.000 0.526 194 R N 2.621 123.172 120.500 0.085 0.000 2.575 194 R HA 0.532 4.865 4.340 -0.011 0.000 0.293 194 R C -1.291 175.048 176.300 0.065 0.000 0.983 194 R CA -0.737 55.414 56.100 0.086 0.000 0.887 194 R CB 2.446 32.797 30.300 0.084 0.000 1.184 194 R HN 0.513 nan 8.270 nan 0.000 0.445 195 I N 1.154 121.801 120.570 0.129 0.000 2.647 195 I HA 0.391 4.555 4.170 -0.011 0.000 0.295 195 I C -1.376 174.888 176.117 0.246 0.000 1.078 195 I CA -0.449 60.944 61.300 0.155 0.000 1.048 195 I CB 2.245 40.339 38.000 0.157 0.000 1.239 195 I HN 0.708 nan 8.210 nan 0.000 0.421 196 E N 7.402 127.763 120.200 0.268 0.000 2.343 196 E HA 0.338 4.681 4.350 -0.011 0.000 0.286 196 E C -1.597 175.157 176.600 0.257 0.000 0.915 196 E CA -0.653 55.907 56.400 0.266 0.000 0.784 196 E CB 1.791 31.649 29.700 0.264 0.000 1.251 196 E HN 0.548 nan 8.360 nan 0.000 0.407 197 I N 6.652 127.361 120.570 0.231 0.000 2.421 197 I HA 0.013 4.177 4.170 -0.011 0.000 0.291 197 I C 1.109 177.311 176.117 0.143 0.000 1.089 197 I CA 0.220 61.639 61.300 0.197 0.000 1.354 197 I CB 0.541 38.674 38.000 0.221 0.000 1.413 197 I HN 0.709 nan 8.210 nan 0.000 0.513 198 L N 5.857 127.137 121.223 0.094 0.000 2.375 198 L HA 0.151 4.484 4.340 -0.011 0.000 0.215 198 L C 0.842 177.692 176.870 -0.033 0.000 1.108 198 L CA 0.704 55.560 54.840 0.026 0.000 0.830 198 L CB -0.117 41.941 42.059 -0.002 0.000 0.959 198 L HN 0.559 nan 8.230 nan 0.000 0.457 199 K N -0.516 119.857 120.400 -0.045 0.000 2.587 199 K HA 0.398 4.711 4.320 -0.011 0.000 0.276 199 K C -1.763 174.746 176.600 -0.152 0.000 0.956 199 K CA -0.681 55.513 56.287 -0.154 0.000 0.857 199 K CB 1.835 34.255 32.500 -0.133 0.000 1.431 199 K HN 0.136 nan 8.250 nan 0.000 0.420 200 H N -0.502 118.393 119.070 -0.292 0.000 3.121 200 H HA 0.250 4.800 4.556 -0.011 0.000 0.337 200 H C -1.374 173.718 175.328 -0.393 0.000 1.198 200 H CA -1.061 54.724 56.048 -0.439 0.000 1.274 200 H CB 0.567 29.831 29.762 -0.830 0.000 1.954 200 H HN 0.613 nan 8.280 nan 0.000 0.531 201 D N 1.233 121.512 120.400 -0.201 0.000 2.356 201 D HA 0.060 4.693 4.640 -0.011 0.000 0.258 201 D C 1.326 177.577 176.300 -0.082 0.000 1.279 201 D CA -0.521 53.388 54.000 -0.152 0.000 1.016 201 D CB 0.915 41.657 40.800 -0.097 0.000 1.107 201 D HN 0.713 nan 8.370 nan 0.000 0.544 202 K N -1.032 119.339 120.400 -0.048 0.000 2.026 202 K HA -0.148 4.165 4.320 -0.011 0.000 0.208 202 K C 0.480 177.118 176.600 0.065 0.000 1.048 202 K CA 1.501 57.791 56.287 0.004 0.000 0.929 202 K CB -0.048 32.449 32.500 -0.005 0.000 0.713 202 K HN 0.337 nan 8.250 nan 0.000 0.439 203 D N -0.958 119.477 120.400 0.060 0.000 2.368 203 D HA 0.048 4.682 4.640 -0.011 0.000 0.218 203 D C -0.551 175.881 176.300 0.219 0.000 1.112 203 D CA -0.002 54.070 54.000 0.121 0.000 0.834 203 D CB 0.277 41.097 40.800 0.034 0.000 0.953 203 D HN 0.282 nan 8.370 nan 0.000 0.505 204 Y N -0.573 119.666 120.300 -0.102 0.000 4.569 204 Y HA -0.321 4.223 4.550 -0.010 0.000 0.237 204 Y C 1.174 177.002 175.900 -0.120 0.000 1.090 204 Y CA 0.395 58.372 58.100 -0.205 0.000 2.052 204 Y CB -2.665 35.607 38.460 -0.313 0.000 1.621 204 Y HN 0.143 nan 8.280 nan 0.000 0.682 205 N N 0.358 119.090 118.700 0.052 0.000 2.289 205 N HA -0.100 4.633 4.740 -0.011 0.000 0.184 205 N C 0.266 175.791 175.510 0.024 0.000 1.016 205 N CA 1.258 54.342 53.050 0.057 0.000 0.872 205 N CB 0.028 38.538 38.487 0.037 0.000 0.973 205 N HN 0.307 nan 8.380 nan 0.000 0.433 206 K N 0.858 121.234 120.400 -0.041 0.000 2.376 206 K HA 0.514 4.827 4.320 -0.011 0.000 0.257 206 K C -1.548 174.970 176.600 -0.135 0.000 0.939 206 K CA -0.453 55.794 56.287 -0.068 0.000 0.809 206 K CB 2.830 35.290 32.500 -0.067 0.000 1.121 206 K HN -0.233 nan 8.250 nan 0.000 0.425 207 V N 3.064 122.895 119.914 -0.138 0.000 2.668 207 V HA 0.289 4.402 4.120 -0.011 0.000 0.304 207 V C -0.834 175.204 176.094 -0.093 0.000 1.071 207 V CA -0.970 61.221 62.300 -0.181 0.000 0.894 207 V CB 2.043 33.641 31.823 -0.376 0.000 1.008 207 V HN 0.638 nan 8.190 nan 0.000 0.425 208 K N 3.782 124.148 120.400 -0.057 0.000 2.213 208 K HA 0.750 5.063 4.320 -0.011 0.000 0.270 208 K C -1.571 175.055 176.600 0.042 0.000 1.002 208 K CA -0.611 55.665 56.287 -0.018 0.000 0.868 208 K CB 1.504 33.987 32.500 -0.028 0.000 1.093 208 K HN 0.500 nan 8.250 nan 0.000 0.454 209 L N 5.227 126.496 121.223 0.077 0.000 2.385 209 L HA 0.454 4.787 4.340 -0.011 0.000 0.273 209 L C -1.842 175.148 176.870 0.200 0.000 0.990 209 L CA -0.649 54.284 54.840 0.155 0.000 0.821 209 L CB 1.418 43.582 42.059 0.175 0.000 1.279 209 L HN 0.669 nan 8.230 nan 0.000 0.412 210 Y N 3.644 123.989 120.300 0.076 0.000 2.462 210 Y HA 0.681 5.224 4.550 -0.011 0.000 0.346 210 Y C -1.050 174.897 175.900 0.077 0.000 0.976 210 Y CA -0.534 57.596 58.100 0.052 0.000 1.044 210 Y CB 1.603 40.089 38.460 0.042 0.000 1.230 210 Y HN 0.735 nan 8.280 nan 0.000 0.455 211 E N 4.341 124.188 120.200 -0.588 0.000 2.314 211 E HA 0.279 4.622 4.350 -0.011 0.000 0.272 211 E C -1.931 174.233 176.600 -0.727 0.000 0.884 211 E CA -0.881 55.213 56.400 -0.511 0.000 0.753 211 E CB 1.639 31.241 29.700 -0.163 0.000 1.213 211 E HN 0.707 nan 8.360 nan 0.000 0.432 212 N N 2.132 120.559 118.700 -0.455 0.000 2.399 212 N HA 0.562 5.295 4.740 -0.011 0.000 0.284 212 N C -2.069 173.373 175.510 -0.113 0.000 1.025 212 N CA -0.193 52.704 53.050 -0.254 0.000 0.885 212 N CB 1.835 40.233 38.487 -0.148 0.000 1.339 212 N HN 0.505 nan 8.380 nan 0.000 0.487 213 A N 2.745 125.508 122.820 -0.094 0.000 2.427 213 A HA 0.685 4.998 4.320 -0.011 0.000 0.298 213 A C -1.371 176.112 177.584 -0.168 0.000 1.036 213 A CA -0.495 51.448 52.037 -0.156 0.000 0.701 213 A CB 1.345 20.260 19.000 -0.143 0.000 1.250 213 A HN 0.312 nan 8.150 nan 0.000 0.412 214 V N 1.391 121.167 119.914 -0.230 0.000 2.686 214 V HA 0.716 4.829 4.120 -0.011 0.000 0.306 214 V C 0.403 176.320 176.094 -0.294 0.000 1.065 214 V CA -0.357 61.815 62.300 -0.214 0.000 0.894 214 V CB 1.696 33.443 31.823 -0.126 0.000 1.004 214 V HN 1.411 nan 8.190 nan 0.000 0.424 215 A N 5.426 127.999 122.820 -0.412 0.000 2.327 215 A HA 0.844 5.157 4.320 -0.011 0.000 0.283 215 A C 0.070 177.505 177.584 -0.249 0.000 1.127 215 A CA -0.405 51.350 52.037 -0.471 0.000 0.810 215 A CB 0.719 19.043 19.000 -1.127 0.000 1.066 215 A HN 0.853 nan 8.150 nan 0.000 0.492 216 R N 0.000 120.423 120.500 -0.128 0.000 2.786 216 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 216 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 216 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535