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 3l7f_1_E DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPVL VKPTETLTLT cTVSGFSLST YGMGVGWIRQ PPGKALEWLA DATA SEQUENCE HIWWDDVKRY NPALKSRLTI SKDTSKSQVV LTMTNMDPVD TATYYcARMG DATA SEQUENCE SDYDVWFDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.966 176.094 -0.213 0.000 1.182 2 V CA 0.000 62.104 62.300 -0.327 0.000 1.235 2 V CB 0.000 31.208 31.823 -1.025 0.000 1.184 3 T N 2.488 117.028 114.554 -0.025 0.000 2.906 3 T HA 0.951 5.302 4.350 0.001 0.000 0.295 3 T C -1.333 173.417 174.700 0.083 0.000 1.061 3 T CA -0.801 61.327 62.100 0.045 0.000 1.000 3 T CB 2.186 71.079 68.868 0.041 0.000 1.103 3 T HN 0.383 nan 8.240 nan 0.000 0.486 4 L N 1.224 122.502 121.223 0.092 0.000 2.408 4 L HA 0.736 5.077 4.340 0.001 0.000 0.268 4 L C -0.289 176.611 176.870 0.050 0.000 0.986 4 L CA -0.591 54.283 54.840 0.056 0.000 0.820 4 L CB 2.336 44.414 42.059 0.032 0.000 1.303 4 L HN 0.803 nan 8.230 nan 0.000 0.411 5 K N 1.579 121.995 120.400 0.025 0.000 2.464 5 K HA 0.666 4.987 4.320 0.001 0.000 0.253 5 K C -1.377 175.251 176.600 0.047 0.000 0.933 5 K CA -0.690 55.623 56.287 0.043 0.000 0.801 5 K CB 2.127 34.650 32.500 0.038 0.000 1.271 5 K HN 0.576 nan 8.250 nan 0.000 0.430 6 E N 0.909 121.155 120.200 0.077 0.000 2.191 6 E HA 0.160 4.511 4.350 0.001 0.000 0.274 6 E C -0.905 175.761 176.600 0.110 0.000 0.948 6 E CA -0.623 55.862 56.400 0.143 0.000 0.802 6 E CB 1.800 31.622 29.700 0.203 0.000 1.137 6 E HN 0.537 nan 8.360 nan 0.000 0.397 7 S N 1.963 117.733 115.700 0.117 0.000 2.711 7 S HA -0.027 4.443 4.470 0.001 0.000 0.320 7 S C 0.783 175.400 174.600 0.029 0.000 1.240 7 S CA 0.107 58.340 58.200 0.055 0.000 1.034 7 S CB -0.121 63.099 63.200 0.033 0.000 0.741 7 S HN 0.640 nan 8.310 nan 0.000 0.496 8 G N 4.259 113.061 108.800 0.003 0.000 2.720 8 G HA2 0.281 4.241 3.960 0.001 0.000 0.237 8 G HA3 0.281 4.241 3.960 0.001 0.000 0.237 8 G C -2.259 172.621 174.900 -0.033 0.000 1.239 8 G CA -1.071 44.020 45.100 -0.015 0.000 0.847 8 G HN 0.764 nan 8.290 nan 0.000 0.593 9 P HA 0.025 nan 4.420 nan 0.000 0.245 9 P C 0.629 177.885 177.300 -0.074 0.000 1.347 9 P CA -0.139 62.927 63.100 -0.056 0.000 1.314 9 P CB -0.465 31.197 31.700 -0.064 0.000 1.679 10 V N 3.317 123.185 119.914 -0.077 0.000 3.432 10 V HA 0.105 4.225 4.120 0.001 0.000 0.304 10 V C 0.802 176.850 176.094 -0.078 0.000 1.107 10 V CA -0.147 62.102 62.300 -0.084 0.000 1.153 10 V CB 0.059 31.818 31.823 -0.106 0.000 1.072 10 V HN 0.302 nan 8.190 nan 0.000 0.485 11 L N 1.758 122.945 121.223 -0.060 0.000 2.408 11 L HA 0.836 5.177 4.340 0.001 0.000 0.268 11 L C -0.879 175.976 176.870 -0.025 0.000 0.986 11 L CA -0.184 54.637 54.840 -0.032 0.000 0.820 11 L CB 2.107 44.166 42.059 0.000 0.000 1.303 11 L HN 0.441 nan 8.230 nan 0.000 0.411 12 V N 4.372 124.278 119.914 -0.012 0.000 2.612 12 V HA 0.428 4.548 4.120 0.001 0.000 0.301 12 V C -0.462 175.635 176.094 0.004 0.000 1.059 12 V CA -0.931 61.355 62.300 -0.023 0.000 0.886 12 V CB 1.970 33.755 31.823 -0.063 0.000 1.007 12 V HN 0.729 nan 8.190 nan 0.000 0.426 13 K N 4.636 125.039 120.400 0.004 0.000 2.382 13 K HA 0.290 4.611 4.320 0.001 0.000 0.275 13 K C -2.544 174.058 176.600 0.003 0.000 1.009 13 K CA -1.461 54.834 56.287 0.013 0.000 0.970 13 K CB 0.487 32.991 32.500 0.007 0.000 0.934 13 K HN 0.333 nan 8.250 nan 0.000 0.479 14 P HA -0.077 nan 4.420 nan 0.000 0.260 14 P C 0.123 177.419 177.300 -0.006 0.000 1.185 14 P CA 0.857 63.960 63.100 0.005 0.000 0.763 14 P CB 0.658 32.364 31.700 0.010 0.000 0.776 15 T N 0.360 114.906 114.554 -0.013 0.000 6.612 15 T HA -0.132 4.218 4.350 0.001 0.000 0.283 15 T C 0.438 175.121 174.700 -0.029 0.000 2.163 15 T CA 0.579 62.667 62.100 -0.020 0.000 3.679 15 T CB -1.343 67.515 68.868 -0.016 0.000 0.943 15 T HN 0.487 nan 8.240 nan 0.000 0.647 16 E N 1.080 121.262 120.200 -0.030 0.000 2.397 16 E HA 0.386 4.737 4.350 0.001 0.000 0.254 16 E C -0.069 176.497 176.600 -0.056 0.000 1.231 16 E CA 0.064 56.440 56.400 -0.040 0.000 0.954 16 E CB 0.485 30.164 29.700 -0.035 0.000 1.024 16 E HN 0.177 nan 8.360 nan 0.000 0.481 17 T N 1.499 116.014 114.554 -0.066 0.000 2.771 17 T HA 0.283 4.634 4.350 0.001 0.000 0.291 17 T C -0.478 174.156 174.700 -0.111 0.000 0.954 17 T CA -0.510 61.538 62.100 -0.087 0.000 1.045 17 T CB 0.369 69.189 68.868 -0.080 0.000 0.917 17 T HN 0.175 nan 8.240 nan 0.000 0.484 18 L N 4.161 125.295 121.223 -0.149 0.000 2.350 18 L HA 0.569 4.910 4.340 0.001 0.000 0.275 18 L C -0.197 176.542 176.870 -0.218 0.000 1.099 18 L CA 0.340 55.059 54.840 -0.202 0.000 0.808 18 L CB 1.073 42.960 42.059 -0.287 0.000 1.149 18 L HN 0.575 nan 8.230 nan 0.000 0.442 19 T N 6.219 120.647 114.554 -0.210 0.000 2.881 19 T HA 0.574 4.924 4.350 0.001 0.000 0.291 19 T C -0.599 173.965 174.700 -0.227 0.000 0.990 19 T CA -0.340 61.637 62.100 -0.205 0.000 0.976 19 T CB 0.875 69.663 68.868 -0.132 0.000 0.970 19 T HN 0.446 nan 8.240 nan 0.000 0.438 20 L N 2.409 123.444 121.223 -0.314 0.000 2.362 20 L HA 0.666 5.006 4.340 0.001 0.000 0.271 20 L C -0.035 176.777 176.870 -0.096 0.000 1.002 20 L CA -0.773 53.903 54.840 -0.273 0.000 0.818 20 L CB 2.328 44.063 42.059 -0.540 0.000 1.298 20 L HN 0.557 nan 8.230 nan 0.000 0.420 21 T N 0.953 115.576 114.554 0.115 0.000 2.792 21 T HA 0.227 4.578 4.350 0.001 0.000 0.280 21 T C -0.886 174.019 174.700 0.342 0.000 0.990 21 T CA -0.306 61.921 62.100 0.212 0.000 0.960 21 T CB 1.336 70.261 68.868 0.094 0.000 0.939 21 T HN 0.569 nan 8.240 nan 0.000 0.439 22 c N 4.689 123.512 118.600 0.371 0.000 2.273 22 c HA 0.646 5.216 4.570 0.001 0.000 0.328 22 c C 0.439 174.563 174.090 0.056 0.000 1.275 22 c CA -0.261 56.147 56.329 0.132 0.000 1.704 22 c CB -1.110 41.323 42.510 -0.128 0.000 2.326 22 c HN 0.929 nan 8.230 nan 0.000 0.517 23 T N 5.459 120.028 114.554 0.024 0.000 2.767 23 T HA 0.521 4.872 4.350 0.001 0.000 0.284 23 T C -0.340 174.335 174.700 -0.042 0.000 0.973 23 T CA -0.370 61.724 62.100 -0.009 0.000 0.996 23 T CB 1.375 70.243 68.868 -0.001 0.000 0.927 23 T HN 0.558 nan 8.240 nan 0.000 0.456 24 V N 3.058 122.911 119.914 -0.103 0.000 2.769 24 V HA 0.870 4.990 4.120 0.001 0.000 0.312 24 V C -0.192 175.752 176.094 -0.250 0.000 1.061 24 V CA -0.368 61.819 62.300 -0.189 0.000 0.931 24 V CB 2.182 33.795 31.823 -0.349 0.000 1.010 24 V HN 1.146 nan 8.190 nan 0.000 0.433 25 S N 2.312 117.877 115.700 -0.226 0.000 2.656 25 S HA 0.803 5.274 4.470 0.001 0.000 0.273 25 S C 0.429 174.963 174.600 -0.110 0.000 1.168 25 S CA 0.376 58.452 58.200 -0.206 0.000 0.817 25 S CB 1.632 64.772 63.200 -0.100 0.000 1.146 25 S HN 2.296 nan 8.310 nan 0.000 0.475 26 G N -0.039 108.722 108.800 -0.065 0.000 2.241 26 G HA2 -0.090 3.870 3.960 0.001 0.000 0.244 26 G HA3 -0.090 3.870 3.960 0.001 0.000 0.244 26 G C -0.114 174.870 174.900 0.139 0.000 0.998 26 G CA 0.632 45.753 45.100 0.036 0.000 0.621 26 G HN 2.030 nan 8.290 nan 0.000 0.519 27 F N -0.447 119.453 119.950 -0.082 0.000 2.668 27 F HA 0.851 5.378 4.527 0.001 0.000 0.309 27 F C -0.460 175.320 175.800 -0.033 0.000 1.117 27 F CA -1.206 56.759 58.000 -0.059 0.000 0.951 27 F CB 1.327 40.282 39.000 -0.075 0.000 1.323 27 F HN 0.268 nan 8.300 nan 0.000 0.451 28 S N 1.895 117.595 115.700 -0.000 0.000 2.457 28 S HA 0.419 4.889 4.470 0.001 0.000 0.289 28 S C 0.691 175.317 174.600 0.043 0.000 1.163 28 S CA -0.569 57.588 58.200 -0.071 0.000 1.078 28 S CB 0.769 63.970 63.200 0.002 0.000 0.987 28 S HN 0.721 nan 8.310 nan 0.000 0.482 29 L N 4.706 125.903 121.223 -0.042 0.000 2.450 29 L HA -0.028 4.312 4.340 0.001 0.000 0.225 29 L C 2.067 179.056 176.870 0.199 0.000 1.145 29 L CA 1.669 56.568 54.840 0.097 0.000 0.801 29 L CB -0.925 41.151 42.059 0.028 0.000 0.924 29 L HN 0.837 nan 8.230 nan 0.000 0.447 30 S N -4.139 111.666 115.700 0.175 0.000 2.663 30 S HA 0.186 4.656 4.470 0.001 0.000 0.243 30 S C 0.604 175.344 174.600 0.233 0.000 1.009 30 S CA -0.584 57.766 58.200 0.249 0.000 0.988 30 S CB -0.365 62.947 63.200 0.186 0.000 0.896 30 S HN 0.231 nan 8.310 nan 0.000 0.502 31 T N 2.642 117.292 114.554 0.160 0.000 2.907 31 T HA 0.222 4.572 4.350 0.001 0.000 0.298 31 T C -0.338 174.246 174.700 -0.193 0.000 1.017 31 T CA -0.270 61.859 62.100 0.050 0.000 1.118 31 T CB 0.133 69.038 68.868 0.062 0.000 0.948 31 T HN 0.417 nan 8.240 nan 0.000 0.531 32 Y N 2.074 122.098 120.300 -0.460 0.000 2.881 32 Y HA 0.239 4.790 4.550 0.001 0.000 0.335 32 Y C 1.364 176.582 175.900 -1.136 0.000 1.263 32 Y CA 1.346 58.800 58.100 -1.078 0.000 1.572 32 Y CB -0.372 37.745 38.460 -0.571 0.000 1.237 32 Y HN 1.022 nan 8.280 nan 0.000 0.568 33 G N 4.959 112.024 108.800 -2.891 0.000 2.148 33 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 33 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 33 G C -0.114 174.565 174.900 -0.369 0.000 0.981 33 G CA 0.132 44.301 45.100 -1.552 0.000 0.670 33 G HN 0.524 nan 8.290 nan 0.000 0.528 34 M N 0.183 119.720 119.600 -0.104 0.000 2.359 34 M HA 0.720 5.200 4.480 0.001 0.000 0.322 34 M C 0.729 177.288 176.300 0.432 0.000 1.166 34 M CA 0.030 55.434 55.300 0.173 0.000 1.067 34 M CB 0.991 33.742 32.600 0.251 0.000 1.523 34 M HN 0.937 nan 8.290 nan 0.000 0.467 35 G N 0.278 109.163 108.800 0.141 0.000 2.519 35 G HA2 0.581 4.542 3.960 0.001 0.000 0.292 35 G HA3 0.581 4.542 3.960 0.001 0.000 0.292 35 G C -2.241 172.552 174.900 -0.179 0.000 1.507 35 G CA -0.557 44.500 45.100 -0.072 0.000 0.806 35 G HN 0.566 nan 8.290 nan 0.000 0.523 36 V N -0.077 119.734 119.914 -0.172 0.000 2.760 36 V HA 0.897 5.017 4.120 0.001 0.000 0.309 36 V C 0.634 176.642 176.094 -0.144 0.000 1.077 36 V CA 0.124 62.328 62.300 -0.160 0.000 0.910 36 V CB 1.790 33.556 31.823 -0.095 0.000 1.008 36 V HN 1.382 nan 8.190 nan 0.000 0.424 37 G N 1.767 110.458 108.800 -0.183 0.000 2.644 37 G HA2 0.718 4.678 3.960 0.001 0.000 0.307 37 G HA3 0.718 4.678 3.960 0.001 0.000 0.307 37 G C -2.169 172.518 174.900 -0.355 0.000 1.250 37 G CA -0.635 44.441 45.100 -0.039 0.000 0.996 37 G HN 0.534 nan 8.290 nan 0.000 0.489 38 W N -0.639 120.596 121.300 -0.108 0.000 2.736 38 W HA 0.704 5.364 4.660 0.000 0.000 0.335 38 W C -0.793 175.657 176.519 -0.116 0.000 1.059 38 W CA -0.473 56.809 57.345 -0.106 0.000 1.226 38 W CB 2.113 31.561 29.460 -0.020 0.000 1.416 38 W HN 0.200 nan 8.180 nan 0.000 0.505 39 I N 3.112 123.779 120.570 0.163 0.000 2.619 39 I HA 0.490 4.660 4.170 0.001 0.000 0.292 39 I C -0.131 176.142 176.117 0.259 0.000 1.100 39 I CA -1.120 60.285 61.300 0.174 0.000 1.043 39 I CB 1.845 39.913 38.000 0.114 0.000 1.239 39 I HN 0.429 nan 8.210 nan 0.000 0.420 40 R N 4.063 124.611 120.500 0.079 0.000 2.902 40 R HA 0.847 5.187 4.340 0.001 0.000 0.258 40 R C -1.063 175.216 176.300 -0.036 0.000 1.071 40 R CA -0.918 55.077 56.100 -0.175 0.000 1.024 40 R CB 1.849 31.697 30.300 -0.753 0.000 1.184 40 R HN 0.626 nan 8.270 nan 0.000 0.492 41 Q N 1.305 121.047 119.800 -0.095 0.000 2.526 41 Q HA 0.338 4.679 4.340 0.001 0.000 0.238 41 Q C -2.679 173.302 176.000 -0.033 0.000 0.866 41 Q CA -1.992 53.818 55.803 0.011 0.000 0.801 41 Q CB 2.372 31.198 28.738 0.146 0.000 1.380 41 Q HN 0.470 nan 8.270 nan 0.000 0.446 42 P HA 0.066 nan 4.420 nan 0.000 0.266 42 P C -2.542 174.767 177.300 0.016 0.000 1.195 42 P CA -0.700 62.398 63.100 -0.004 0.000 0.768 42 P CB 0.028 31.733 31.700 0.008 0.000 0.838 43 P HA -0.070 nan 4.420 nan 0.000 0.261 43 P C 0.989 178.307 177.300 0.031 0.000 1.183 43 P CA 1.263 64.380 63.100 0.028 0.000 0.761 43 P CB -0.082 31.637 31.700 0.032 0.000 0.785 44 G N 2.319 111.136 108.800 0.029 0.000 2.189 44 G HA2 -0.278 3.682 3.960 0.001 0.000 0.267 44 G HA3 -0.278 3.682 3.960 0.001 0.000 0.267 44 G C 0.230 175.145 174.900 0.025 0.000 0.975 44 G CA 0.491 45.607 45.100 0.027 0.000 0.644 44 G HN 0.565 nan 8.290 nan 0.000 0.537 45 K N -0.310 120.105 120.400 0.026 0.000 2.380 45 K HA 0.836 5.157 4.320 0.001 0.000 0.243 45 K C 0.545 177.162 176.600 0.029 0.000 1.071 45 K CA -0.346 55.958 56.287 0.027 0.000 0.942 45 K CB 1.332 33.849 32.500 0.027 0.000 1.324 45 K HN 0.438 nan 8.250 nan 0.000 0.517 46 A N 0.678 123.518 122.820 0.034 0.000 2.264 46 A HA 0.441 4.761 4.320 0.001 0.000 0.304 46 A C -0.688 176.930 177.584 0.056 0.000 1.100 46 A CA -0.527 51.533 52.037 0.040 0.000 0.839 46 A CB 0.168 19.194 19.000 0.043 0.000 1.121 46 A HN 0.376 nan 8.150 nan 0.000 0.496 47 L N 0.907 122.170 121.223 0.068 0.000 2.483 47 L HA 0.298 4.639 4.340 0.001 0.000 0.275 47 L C 0.727 177.677 176.870 0.134 0.000 1.220 47 L CA 0.936 55.842 54.840 0.109 0.000 0.833 47 L CB 0.134 42.265 42.059 0.120 0.000 1.102 47 L HN 0.853 nan 8.230 nan 0.000 0.490 48 E N 1.907 122.201 120.200 0.156 0.000 2.313 48 E HA 0.099 4.449 4.350 0.001 0.000 0.280 48 E C -1.653 175.081 176.600 0.224 0.000 0.898 48 E CA -0.719 55.785 56.400 0.174 0.000 0.803 48 E CB 0.732 30.491 29.700 0.098 0.000 1.286 48 E HN 0.484 nan 8.360 nan 0.000 0.401 49 W N 7.029 128.400 121.300 0.118 0.000 2.251 49 W HA 0.179 4.839 4.660 0.001 0.000 0.327 49 W C -0.445 176.156 176.519 0.136 0.000 1.361 49 W CA 0.037 57.461 57.345 0.132 0.000 1.234 49 W CB 0.598 30.171 29.460 0.189 0.000 1.212 49 W HN 0.690 nan 8.180 nan 0.000 0.557 50 L N 4.583 125.502 121.223 -0.507 0.000 2.349 50 L HA 0.496 4.836 4.340 0.001 0.000 0.200 50 L C 0.938 177.282 176.870 -0.876 0.000 1.064 50 L CA 0.598 55.131 54.840 -0.512 0.000 0.821 50 L CB -0.487 41.496 42.059 -0.127 0.000 1.027 50 L HN 0.609 nan 8.230 nan 0.000 0.476 51 A N -1.212 121.073 122.820 -0.893 0.000 2.489 51 A HA 0.534 4.854 4.320 0.001 0.000 0.293 51 A C -1.631 175.996 177.584 0.072 0.000 1.004 51 A CA -0.631 51.080 52.037 -0.543 0.000 0.626 51 A CB 0.713 19.541 19.000 -0.287 0.000 1.345 51 A HN 0.327 nan 8.150 nan 0.000 0.447 52 H N -0.692 118.408 119.070 0.050 0.000 2.981 52 H HA 0.829 5.385 4.556 0.001 0.000 0.327 52 H C -1.749 173.478 175.328 -0.169 0.000 1.342 52 H CA -0.439 55.615 56.048 0.009 0.000 1.123 52 H CB 1.369 31.168 29.762 0.063 0.000 1.851 52 H HN 1.152 nan 8.280 nan 0.000 0.531 53 I N 0.485 120.993 120.570 -0.102 0.000 2.802 53 I HA 0.382 4.553 4.170 0.001 0.000 0.298 53 I C -1.638 174.373 176.117 -0.177 0.000 1.176 53 I CA -0.695 60.523 61.300 -0.137 0.000 1.025 53 I CB 2.321 40.300 38.000 -0.035 0.000 1.243 53 I HN 0.583 nan 8.210 nan 0.000 0.424 54 W N 4.846 126.165 121.300 0.031 0.000 2.578 54 W HA 0.347 5.007 4.660 0.001 0.000 0.364 54 W C 0.551 177.072 176.519 0.002 0.000 1.144 54 W CA -0.409 56.951 57.345 0.024 0.000 1.242 54 W CB 0.604 29.919 29.460 -0.242 0.000 1.382 54 W HN 0.696 nan 8.180 nan 0.000 0.625 55 W N 0.857 122.339 121.300 0.303 0.000 2.321 55 W HA -0.293 4.367 4.660 0.000 0.000 0.306 55 W C 1.384 177.981 176.519 0.131 0.000 1.217 55 W CA 1.928 59.372 57.345 0.166 0.000 1.257 55 W CB -0.890 28.639 29.460 0.115 0.000 1.145 55 W HN 0.289 nan 8.180 nan 0.000 0.509 56 D N -0.418 119.524 120.400 -0.763 0.000 2.352 56 D HA -0.088 4.552 4.640 0.001 0.000 0.232 56 D C 0.512 176.683 176.300 -0.216 0.000 1.055 56 D CA 1.145 54.846 54.000 -0.499 0.000 0.891 56 D CB -0.810 39.552 40.800 -0.729 0.000 0.897 56 D HN 0.352 nan 8.370 nan 0.000 0.529 57 D N -1.543 118.792 120.400 -0.108 0.000 3.006 57 D HA -0.177 4.464 4.640 0.001 0.000 0.205 57 D C -0.623 175.660 176.300 -0.029 0.000 1.075 57 D CA 0.514 54.498 54.000 -0.027 0.000 1.000 57 D CB -1.313 39.481 40.800 -0.009 0.000 1.097 57 D HN 0.184 nan 8.370 nan 0.000 0.426 58 V N 0.787 120.669 119.914 -0.053 0.000 2.599 58 V HA 0.082 4.203 4.120 0.001 0.000 0.300 58 V C 0.985 177.103 176.094 0.041 0.000 1.034 58 V CA 0.788 63.086 62.300 -0.003 0.000 1.115 58 V CB 1.081 32.890 31.823 -0.023 0.000 0.934 58 V HN 0.037 nan 8.190 nan 0.000 0.485 59 K N 5.287 125.667 120.400 -0.034 0.000 2.316 59 K HA 0.714 5.034 4.320 0.001 0.000 0.251 59 K C -0.775 175.646 176.600 -0.297 0.000 0.934 59 K CA -1.008 55.156 56.287 -0.205 0.000 0.802 59 K CB 2.182 34.541 32.500 -0.235 0.000 1.171 59 K HN 0.409 nan 8.250 nan 0.000 0.426 60 R N 1.886 122.054 120.500 -0.555 0.000 2.686 60 R HA 0.451 4.792 4.340 0.001 0.000 0.283 60 R C -1.291 174.693 176.300 -0.527 0.000 0.978 60 R CA -0.802 55.064 56.100 -0.389 0.000 0.897 60 R CB 1.374 31.514 30.300 -0.267 0.000 1.192 60 R HN 0.622 nan 8.270 nan 0.000 0.457 61 Y N -0.042 120.252 120.300 -0.011 0.000 2.512 61 Y HA 0.253 4.803 4.550 0.001 0.000 0.348 61 Y C 0.630 176.377 175.900 -0.254 0.000 0.990 61 Y CA -1.046 56.920 58.100 -0.222 0.000 1.033 61 Y CB 1.602 39.978 38.460 -0.141 0.000 1.259 61 Y HN 0.428 nan 8.280 nan 0.000 0.461 62 N N 4.920 123.361 118.700 -0.433 0.000 2.429 62 N HA 0.024 4.765 4.740 0.001 0.000 0.271 62 N C -1.721 173.799 175.510 0.017 0.000 1.272 62 N CA -1.561 51.367 53.050 -0.202 0.000 0.921 62 N CB 0.907 39.225 38.487 -0.280 0.000 1.128 62 N HN 0.356 nan 8.380 nan 0.000 0.481 63 P HA -0.139 nan 4.420 nan 0.000 0.219 63 P C 0.517 177.845 177.300 0.046 0.000 1.146 63 P CA 1.064 64.218 63.100 0.090 0.000 0.808 63 P CB 0.093 31.866 31.700 0.121 0.000 0.779 64 A N -1.316 121.533 122.820 0.048 0.000 2.235 64 A HA 0.126 4.447 4.320 0.001 0.000 0.208 64 A C 1.756 179.342 177.584 0.003 0.000 1.172 64 A CA 0.697 52.752 52.037 0.031 0.000 0.786 64 A CB -0.890 18.138 19.000 0.046 0.000 0.804 64 A HN 0.227 nan 8.150 nan 0.000 0.479 65 L N -2.636 118.576 121.223 -0.019 0.000 3.888 65 L HA 0.163 4.503 4.340 0.001 0.000 0.369 65 L C 1.608 178.424 176.870 -0.090 0.000 1.200 65 L CA 0.020 54.832 54.840 -0.046 0.000 1.268 65 L CB 0.037 42.069 42.059 -0.044 0.000 1.573 65 L HN 0.253 nan 8.230 nan 0.000 0.632 66 K N 1.370 121.716 120.400 -0.090 0.000 2.089 66 K HA -0.244 4.077 4.320 0.001 0.000 0.210 66 K C 2.152 178.601 176.600 -0.251 0.000 1.048 66 K CA 2.201 58.379 56.287 -0.183 0.000 0.926 66 K CB 0.052 32.490 32.500 -0.103 0.000 0.714 66 K HN 0.413 nan 8.250 nan 0.000 0.448 67 S N 0.267 115.874 115.700 -0.154 0.000 2.423 67 S HA -0.095 4.375 4.470 0.001 0.000 0.231 67 S C 1.625 176.136 174.600 -0.148 0.000 1.014 67 S CA 0.626 58.741 58.200 -0.142 0.000 0.965 67 S CB -0.221 62.926 63.200 -0.088 0.000 0.785 67 S HN 0.345 nan 8.310 nan 0.000 0.495 68 R N 0.293 120.710 120.500 -0.138 0.000 2.310 68 R HA 0.405 4.746 4.340 0.001 0.000 0.202 68 R C -0.219 175.990 176.300 -0.153 0.000 0.933 68 R CA 0.139 56.165 56.100 -0.123 0.000 1.054 68 R CB -0.130 30.118 30.300 -0.087 0.000 0.985 68 R HN 0.401 nan 8.270 nan 0.000 0.489 69 L N 0.421 121.510 121.223 -0.225 0.000 2.381 69 L HA 0.429 4.769 4.340 0.001 0.000 0.268 69 L C -0.530 176.167 176.870 -0.289 0.000 0.997 69 L CA -0.549 54.163 54.840 -0.214 0.000 0.818 69 L CB 2.554 44.526 42.059 -0.144 0.000 1.310 69 L HN -0.133 nan 8.230 nan 0.000 0.416 70 T N 3.037 117.545 114.554 -0.078 0.000 2.933 70 T HA 0.610 4.960 4.350 0.001 0.000 0.305 70 T C -1.033 173.756 174.700 0.147 0.000 1.092 70 T CA -0.421 61.711 62.100 0.052 0.000 1.008 70 T CB 2.390 71.243 68.868 -0.026 0.000 1.102 70 T HN 0.416 nan 8.240 nan 0.000 0.469 71 I N 2.359 123.070 120.570 0.235 0.000 2.647 71 I HA 0.742 4.912 4.170 0.001 0.000 0.295 71 I C -0.830 175.334 176.117 0.079 0.000 1.078 71 I CA -0.262 61.097 61.300 0.099 0.000 1.048 71 I CB 1.670 39.691 38.000 0.035 0.000 1.239 71 I HN 0.876 nan 8.210 nan 0.000 0.421 72 S N 5.844 121.587 115.700 0.072 0.000 2.607 72 S HA 0.671 5.142 4.470 0.001 0.000 0.273 72 S C -1.370 173.276 174.600 0.078 0.000 1.148 72 S CA -0.920 57.318 58.200 0.063 0.000 0.833 72 S CB 2.080 65.308 63.200 0.045 0.000 1.130 72 S HN 0.758 nan 8.310 nan 0.000 0.470 73 K N -0.038 120.400 120.400 0.064 0.000 2.443 73 K HA 0.732 5.053 4.320 0.001 0.000 0.251 73 K C -2.050 174.578 176.600 0.047 0.000 0.972 73 K CA -0.677 55.649 56.287 0.065 0.000 0.833 73 K CB 2.041 34.585 32.500 0.073 0.000 1.317 73 K HN 0.503 nan 8.250 nan 0.000 0.441 74 D N 1.477 121.899 120.400 0.037 0.000 2.402 74 D HA 0.204 4.845 4.640 0.001 0.000 0.252 74 D C 0.142 176.451 176.300 0.014 0.000 1.294 74 D CA -0.424 53.592 54.000 0.025 0.000 0.948 74 D CB 1.823 42.634 40.800 0.018 0.000 1.202 74 D HN 0.618 nan 8.370 nan 0.000 0.561 75 T N 0.804 115.371 114.554 0.022 0.000 2.665 75 T HA -0.197 4.153 4.350 0.001 0.000 0.268 75 T C 1.952 176.645 174.700 -0.012 0.000 1.035 75 T CA 2.043 64.149 62.100 0.010 0.000 1.151 75 T CB -0.191 68.698 68.868 0.036 0.000 0.862 75 T HN 0.527 nan 8.240 nan 0.000 0.438 76 S N 1.363 117.062 115.700 -0.001 0.000 2.419 76 S HA -0.099 4.371 4.470 0.001 0.000 0.235 76 S C 1.771 176.360 174.600 -0.018 0.000 1.019 76 S CA 1.074 59.269 58.200 -0.007 0.000 0.982 76 S CB -0.330 62.870 63.200 0.001 0.000 0.789 76 S HN 0.479 nan 8.310 nan 0.000 0.490 77 K N 0.357 120.747 120.400 -0.018 0.000 2.353 77 K HA 0.303 4.623 4.320 0.001 0.000 0.195 77 K C 0.091 176.667 176.600 -0.040 0.000 1.031 77 K CA 0.345 56.619 56.287 -0.022 0.000 1.079 77 K CB 0.245 32.739 32.500 -0.009 0.000 0.857 77 K HN 0.253 nan 8.250 nan 0.000 0.535 78 S N 1.623 117.286 115.700 -0.061 0.000 3.682 78 S HA -0.174 4.296 4.470 0.001 0.000 0.354 78 S C -0.713 173.841 174.600 -0.078 0.000 1.034 78 S CA 0.761 58.895 58.200 -0.110 0.000 1.084 78 S CB -0.976 62.136 63.200 -0.147 0.000 0.903 78 S HN 0.421 nan 8.310 nan 0.000 0.470 79 Q N -0.234 119.548 119.800 -0.029 0.000 2.323 79 Q HA 0.611 4.951 4.340 0.001 0.000 0.271 79 Q C -0.859 175.174 176.000 0.054 0.000 1.048 79 Q CA -0.705 55.106 55.803 0.014 0.000 0.792 79 Q CB 2.399 31.151 28.738 0.023 0.000 1.280 79 Q HN 0.209 nan 8.270 nan 0.000 0.441 80 V N 3.013 122.990 119.914 0.105 0.000 2.409 80 V HA 0.425 4.545 4.120 0.001 0.000 0.291 80 V C -0.368 175.910 176.094 0.307 0.000 1.020 80 V CA -0.699 61.709 62.300 0.180 0.000 0.848 80 V CB 1.646 33.569 31.823 0.167 0.000 0.990 80 V HN 0.510 nan 8.190 nan 0.000 0.430 81 V N 5.915 125.952 119.914 0.205 0.000 2.483 81 V HA 0.578 4.698 4.120 0.001 0.000 0.295 81 V C -0.425 175.666 176.094 -0.004 0.000 1.035 81 V CA -0.730 61.634 62.300 0.107 0.000 0.896 81 V CB 1.778 33.618 31.823 0.028 0.000 0.986 81 V HN 0.665 nan 8.190 nan 0.000 0.447 82 L N 4.055 125.108 121.223 -0.283 0.000 2.349 82 L HA 0.754 5.094 4.340 0.001 0.000 0.278 82 L C -0.089 176.555 176.870 -0.376 0.000 0.996 82 L CA 0.402 54.952 54.840 -0.483 0.000 0.825 82 L CB 2.051 43.371 42.059 -1.233 0.000 1.243 82 L HN 0.765 nan 8.230 nan 0.000 0.412 83 T N 6.121 120.535 114.554 -0.234 0.000 2.797 83 T HA 0.591 4.941 4.350 0.001 0.000 0.279 83 T C -0.522 174.065 174.700 -0.188 0.000 0.991 83 T CA -0.271 61.713 62.100 -0.193 0.000 0.979 83 T CB 1.166 69.960 68.868 -0.125 0.000 0.943 83 T HN 0.680 nan 8.240 nan 0.000 0.444 84 M N 2.775 122.259 119.600 -0.193 0.000 2.213 84 M HA 0.393 4.873 4.480 0.001 0.000 0.286 84 M C -0.796 175.426 176.300 -0.131 0.000 1.008 84 M CA -0.370 54.833 55.300 -0.161 0.000 0.937 84 M CB 1.662 34.158 32.600 -0.174 0.000 1.600 84 M HN 0.532 nan 8.290 nan 0.000 0.450 85 T N 2.684 117.174 114.554 -0.106 0.000 2.902 85 T HA 0.338 4.688 4.350 0.001 0.000 0.280 85 T C 0.214 174.873 174.700 -0.069 0.000 0.992 85 T CA 0.003 62.051 62.100 -0.086 0.000 1.015 85 T CB 0.537 69.354 68.868 -0.085 0.000 1.044 85 T HN 0.851 nan 8.240 nan 0.000 0.520 86 N N 2.041 120.707 118.700 -0.056 0.000 2.671 86 N HA -0.133 4.607 4.740 0.001 0.000 0.261 86 N C -0.484 175.006 175.510 -0.033 0.000 1.053 86 N CA 0.316 53.342 53.050 -0.041 0.000 0.732 86 N CB -0.470 37.994 38.487 -0.038 0.000 0.887 86 N HN 0.456 nan 8.380 nan 0.000 0.546 87 M N 0.768 120.347 119.600 -0.035 0.000 2.240 87 M HA 0.170 4.651 4.480 0.001 0.000 0.333 87 M C 0.945 177.242 176.300 -0.005 0.000 1.110 87 M CA 0.521 55.807 55.300 -0.023 0.000 1.173 87 M CB 0.686 33.265 32.600 -0.036 0.000 1.458 87 M HN 0.347 nan 8.290 nan 0.000 0.458 88 D N 2.212 122.618 120.400 0.010 0.000 2.610 88 D HA 0.411 5.052 4.640 0.001 0.000 0.271 88 D C -2.708 173.612 176.300 0.033 0.000 1.174 88 D CA -1.430 52.581 54.000 0.018 0.000 0.949 88 D CB 1.478 42.286 40.800 0.013 0.000 1.430 88 D HN 0.096 nan 8.370 nan 0.000 0.467 89 P HA -0.158 nan 4.420 nan 0.000 0.216 89 P C 1.810 179.143 177.300 0.056 0.000 1.154 89 P CA 0.947 64.077 63.100 0.051 0.000 0.865 89 P CB 0.199 31.927 31.700 0.047 0.000 0.789 90 V N 0.423 120.365 119.914 0.046 0.000 2.439 90 V HA -0.252 3.868 4.120 0.001 0.000 0.253 90 V C 1.485 177.614 176.094 0.059 0.000 1.074 90 V CA 2.163 64.490 62.300 0.046 0.000 1.076 90 V CB -1.118 30.727 31.823 0.036 0.000 0.664 90 V HN 0.170 nan 8.190 nan 0.000 0.461 91 D N -0.787 119.657 120.400 0.073 0.000 2.363 91 D HA -0.008 4.632 4.640 0.001 0.000 0.226 91 D C 0.950 177.358 176.300 0.180 0.000 1.020 91 D CA 0.286 54.359 54.000 0.121 0.000 0.892 91 D CB -0.202 40.666 40.800 0.112 0.000 0.900 91 D HN 0.407 nan 8.370 nan 0.000 0.531 92 T N 1.503 116.131 114.554 0.124 0.000 2.792 92 T HA 0.396 4.747 4.350 0.001 0.000 0.286 92 T C 0.282 175.050 174.700 0.113 0.000 0.970 92 T CA 0.010 62.185 62.100 0.126 0.000 1.187 92 T CB 0.708 69.629 68.868 0.088 0.000 0.915 92 T HN 0.155 nan 8.240 nan 0.000 0.529 93 A N 3.146 126.061 122.820 0.158 0.000 2.583 93 A HA 0.597 4.918 4.320 0.001 0.000 0.292 93 A C -0.163 177.452 177.584 0.052 0.000 1.045 93 A CA -1.068 50.983 52.037 0.023 0.000 0.672 93 A CB 0.785 19.666 19.000 -0.199 0.000 1.283 93 A HN 0.546 nan 8.150 nan 0.000 0.419 94 T N 1.709 116.221 114.554 -0.069 0.000 2.814 94 T HA 0.497 4.848 4.350 0.001 0.000 0.297 94 T C -1.085 173.458 174.700 -0.261 0.000 0.956 94 T CA 0.953 62.974 62.100 -0.131 0.000 1.123 94 T CB -0.289 68.448 68.868 -0.219 0.000 0.902 94 T HN 0.323 nan 8.240 nan 0.000 0.528 95 Y N 2.340 122.523 120.300 -0.194 0.000 2.328 95 Y HA 0.458 5.009 4.550 0.001 0.000 0.337 95 Y C -0.359 175.536 175.900 -0.008 0.000 0.966 95 Y CA -0.979 57.119 58.100 -0.005 0.000 1.136 95 Y CB 0.939 39.446 38.460 0.079 0.000 1.170 95 Y HN 0.597 nan 8.280 nan 0.000 0.470 96 Y N 2.040 122.560 120.300 0.366 0.000 2.429 96 Y HA 0.558 5.108 4.550 0.001 0.000 0.342 96 Y C 0.233 176.086 175.900 -0.078 0.000 1.004 96 Y CA -1.143 57.083 58.100 0.210 0.000 1.075 96 Y CB 1.373 40.025 38.460 0.321 0.000 1.214 96 Y HN 0.700 nan 8.280 nan 0.000 0.455 97 c N 0.778 119.188 118.600 -0.317 0.000 2.399 97 c HA 1.034 5.605 4.570 0.001 0.000 0.348 97 c C -0.189 173.564 174.090 -0.561 0.000 1.183 97 c CA -0.785 55.026 56.329 -0.864 0.000 2.023 97 c CB 0.563 42.189 42.510 -1.472 0.000 2.361 97 c HN 1.051 nan 8.230 nan 0.000 0.521 98 A N 1.711 124.119 122.820 -0.686 0.000 2.594 98 A HA 0.767 5.088 4.320 0.001 0.000 0.296 98 A C -0.911 176.431 177.584 -0.404 0.000 1.061 98 A CA -0.596 51.028 52.037 -0.688 0.000 0.689 98 A CB 1.041 19.087 19.000 -1.591 0.000 1.280 98 A HN 1.097 nan 8.150 nan 0.000 0.406 99 R N 1.466 121.827 120.500 -0.232 0.000 2.410 99 R HA 0.567 4.908 4.340 0.001 0.000 0.288 99 R C -0.471 175.734 176.300 -0.158 0.000 1.051 99 R CA -0.626 55.354 56.100 -0.201 0.000 1.021 99 R CB 0.486 30.596 30.300 -0.318 0.000 1.032 99 R HN 0.742 nan 8.270 nan 0.000 0.481 100 M N 2.344 121.772 119.600 -0.286 0.000 2.248 100 M HA 0.082 4.562 4.480 0.001 0.000 0.345 100 M C 1.347 177.336 176.300 -0.519 0.000 1.243 100 M CA 0.753 55.736 55.300 -0.529 0.000 1.090 100 M CB 1.194 33.404 32.600 -0.649 0.000 1.683 100 M HN 0.830 nan 8.290 nan 0.000 0.450 101 G N 0.667 108.942 108.800 -0.875 0.000 2.985 101 G HA2 0.198 4.158 3.960 0.001 0.000 0.209 101 G HA3 0.198 4.158 3.960 0.001 0.000 0.209 101 G C 0.294 174.667 174.900 -0.879 0.000 1.165 101 G CA 0.486 45.043 45.100 -0.904 0.000 0.776 101 G HN 0.697 nan 8.290 nan 0.000 0.541 102 S N -0.712 114.546 115.700 -0.737 0.000 2.596 102 S HA 0.346 4.816 4.470 0.001 0.000 0.270 102 S C -0.063 174.469 174.600 -0.113 0.000 1.155 102 S CA 0.120 58.096 58.200 -0.373 0.000 0.827 102 S CB 1.544 64.490 63.200 -0.424 0.000 1.130 102 S HN 0.045 nan 8.310 nan 0.000 0.467 103 D N 0.325 120.672 120.400 -0.088 0.000 2.340 103 D HA 0.076 4.717 4.640 0.001 0.000 0.220 103 D C 0.741 176.879 176.300 -0.270 0.000 1.039 103 D CA 0.634 54.522 54.000 -0.187 0.000 0.866 103 D CB -0.103 40.513 40.800 -0.307 0.000 0.913 103 D HN 0.498 nan 8.370 nan 0.000 0.523 104 Y N 0.469 120.616 120.300 -0.255 0.000 3.012 104 Y HA 0.214 4.764 4.550 0.001 0.000 0.236 104 Y C -0.420 175.428 175.900 -0.086 0.000 1.017 104 Y CA -0.364 57.597 58.100 -0.232 0.000 1.364 104 Y CB 0.293 38.675 38.460 -0.130 0.000 1.491 104 Y HN -0.271 nan 8.280 nan 0.000 0.435 105 D N 0.697 121.046 120.400 -0.085 0.000 2.389 105 D HA 0.316 4.956 4.640 0.001 0.000 0.247 105 D C -0.711 175.342 176.300 -0.413 0.000 1.128 105 D CA 0.327 54.226 54.000 -0.168 0.000 0.884 105 D CB 1.618 42.492 40.800 0.124 0.000 1.194 105 D HN -0.082 nan 8.370 nan 0.000 0.441 106 V N 5.058 124.731 119.914 -0.402 0.000 2.221 106 V HA 0.262 4.382 4.120 0.001 0.000 0.258 106 V C -0.517 175.126 176.094 -0.753 0.000 1.179 106 V CA -0.559 61.325 62.300 -0.693 0.000 1.022 106 V CB -0.945 30.480 31.823 -0.664 0.000 1.228 106 V HN 0.471 nan 8.190 nan 0.000 0.487 107 W N 2.548 123.376 121.300 -0.787 0.000 2.962 107 W HA 0.783 5.443 4.660 0.000 0.000 0.341 107 W C -1.834 174.190 176.519 -0.826 0.000 1.155 107 W CA -1.604 55.296 57.345 -0.741 0.000 1.165 107 W CB 1.380 30.674 29.460 -0.276 0.000 1.435 107 W HN 0.186 nan 8.180 nan 0.000 0.546 108 F N 2.321 122.423 119.950 0.253 0.000 2.493 108 F HA 0.187 4.715 4.527 0.001 0.000 0.329 108 F C 1.150 177.087 175.800 0.228 0.000 1.126 108 F CA -0.653 57.332 58.000 -0.025 0.000 0.937 108 F CB 1.446 40.184 39.000 -0.437 0.000 1.146 108 F HN 0.284 nan 8.300 nan 0.000 0.442 109 D N 1.229 121.766 120.400 0.229 0.000 2.320 109 D HA -0.046 4.594 4.640 0.001 0.000 0.228 109 D C -0.158 176.179 176.300 0.060 0.000 0.978 109 D CA 0.902 55.011 54.000 0.181 0.000 0.905 109 D CB -0.452 40.406 40.800 0.097 0.000 1.051 109 D HN 0.365 nan 8.370 nan 0.000 0.471 110 Y N -0.528 119.829 120.300 0.095 0.000 2.328 110 Y HA 0.399 4.949 4.550 0.001 0.000 0.337 110 Y C -0.513 175.412 175.900 0.041 0.000 1.008 110 Y CA -0.986 57.176 58.100 0.104 0.000 1.129 110 Y CB 1.050 39.513 38.460 0.005 0.000 1.185 110 Y HN -0.115 nan 8.280 nan 0.000 0.476 111 W N 1.557 122.926 121.300 0.116 0.000 2.666 111 W HA 0.633 5.293 4.660 0.001 0.000 0.334 111 W C 0.405 176.972 176.519 0.080 0.000 1.051 111 W CA -1.081 56.286 57.345 0.037 0.000 1.224 111 W CB 1.450 30.876 29.460 -0.057 0.000 1.405 111 W HN 0.672 nan 8.180 nan 0.000 0.513 112 G N 0.906 109.874 108.800 0.280 0.000 2.667 112 G HA2 0.148 4.108 3.960 0.001 0.000 0.250 112 G HA3 0.148 4.108 3.960 0.001 0.000 0.250 112 G C 0.637 175.752 174.900 0.358 0.000 1.212 112 G CA -0.454 44.791 45.100 0.242 0.000 0.874 112 G HN 0.675 nan 8.290 nan 0.000 0.561 113 Q N -0.148 119.803 119.800 0.251 0.000 2.369 113 Q HA 0.243 4.583 4.340 0.001 0.000 0.206 113 Q C 1.085 177.242 176.000 0.261 0.000 0.963 113 Q CA 0.446 56.395 55.803 0.243 0.000 0.894 113 Q CB -0.188 28.634 28.738 0.139 0.000 0.965 113 Q HN 1.414 nan 8.270 nan 0.000 0.475 114 G N 0.525 109.432 108.800 0.177 0.000 2.767 114 G HA2 -0.188 3.772 3.960 0.001 0.000 0.686 114 G HA3 -0.188 3.772 3.960 0.001 0.000 0.686 114 G C -0.814 174.014 174.900 -0.119 0.000 1.213 114 G CA -0.097 44.882 45.100 -0.201 0.000 0.803 114 G HN 0.245 nan 8.290 nan 0.000 0.603 115 T N 1.080 115.589 114.554 -0.076 0.000 2.829 115 T HA 0.590 4.941 4.350 0.001 0.000 0.280 115 T C -0.004 174.698 174.700 0.003 0.000 0.999 115 T CA -0.525 61.566 62.100 -0.014 0.000 0.983 115 T CB 1.186 70.075 68.868 0.035 0.000 0.968 115 T HN 1.523 nan 8.240 nan 0.000 0.446 116 L N 6.759 127.975 121.223 -0.012 0.000 2.278 116 L HA 0.584 4.924 4.340 0.001 0.000 0.287 116 L C -0.848 176.028 176.870 0.011 0.000 1.072 116 L CA -0.020 54.824 54.840 0.007 0.000 0.819 116 L CB 0.489 42.531 42.059 -0.029 0.000 1.176 116 L HN 0.438 nan 8.230 nan 0.000 0.435 117 V N 4.698 124.656 119.914 0.074 0.000 2.370 117 V HA 0.407 4.527 4.120 0.001 0.000 0.279 117 V C 0.243 176.353 176.094 0.027 0.000 1.029 117 V CA -0.422 61.877 62.300 -0.001 0.000 0.870 117 V CB 1.395 33.135 31.823 -0.139 0.000 0.984 117 V HN 0.832 nan 8.190 nan 0.000 0.451 118 T N 4.797 119.339 114.554 -0.019 0.000 2.756 118 T HA 0.374 4.724 4.350 0.001 0.000 0.290 118 T C -0.095 174.620 174.700 0.025 0.000 0.985 118 T CA -0.314 61.785 62.100 -0.002 0.000 0.955 118 T CB 1.285 70.108 68.868 -0.074 0.000 0.930 118 T HN 0.325 nan 8.240 nan 0.000 0.451 119 V N 3.903 123.849 119.914 0.053 0.000 2.356 119 V HA 0.514 4.634 4.120 0.001 0.000 0.258 119 V C 0.390 176.541 176.094 0.095 0.000 1.065 119 V CA -0.126 62.207 62.300 0.055 0.000 0.935 119 V CB 0.477 32.326 31.823 0.043 0.000 1.061 119 V HN 0.902 nan 8.190 nan 0.000 0.484 120 S N 2.637 118.408 115.700 0.119 0.000 2.588 120 S HA 0.487 4.957 4.470 0.001 0.000 0.275 120 S C 0.878 175.549 174.600 0.120 0.000 1.130 120 S CA 0.113 58.418 58.200 0.175 0.000 0.855 120 S CB 2.293 65.726 63.200 0.389 0.000 1.116 120 S HN 0.826 nan 8.310 nan 0.000 0.472 121 S N 2.081 117.827 115.700 0.076 0.000 2.492 121 S HA 0.426 4.896 4.470 0.001 0.000 0.218 121 S C 0.960 175.571 174.600 0.019 0.000 1.016 121 S CA 0.353 58.574 58.200 0.036 0.000 0.916 121 S CB -0.342 62.862 63.200 0.008 0.000 0.791 121 S HN 1.052 nan 8.310 nan 0.000 0.513 122 A N 1.707 124.519 122.820 -0.014 0.000 2.475 122 A HA 0.581 4.901 4.320 0.001 0.000 0.239 122 A C 0.473 178.076 177.584 0.031 0.000 1.087 122 A CA -0.143 51.825 52.037 -0.115 0.000 0.779 122 A CB 0.010 18.717 19.000 -0.488 0.000 1.036 122 A HN 0.425 nan 8.150 nan 0.000 0.506 123 S N -0.870 114.836 115.700 0.011 0.000 2.681 123 S HA 0.537 5.008 4.470 0.001 0.000 0.299 123 S C 0.208 174.944 174.600 0.227 0.000 1.113 123 S CA -0.522 57.745 58.200 0.112 0.000 1.013 123 S CB 1.261 64.496 63.200 0.058 0.000 1.076 123 S HN 0.801 nan 8.310 nan 0.000 0.534 124 T N 2.656 117.350 114.554 0.232 0.000 2.946 124 T HA 0.189 4.540 4.350 0.001 0.000 0.311 124 T C -0.061 174.786 174.700 0.245 0.000 1.063 124 T CA 0.262 62.527 62.100 0.275 0.000 1.139 124 T CB 0.033 68.999 68.868 0.164 0.000 0.994 124 T HN 0.397 nan 8.240 nan 0.000 0.547 125 K N 1.002 121.596 120.400 0.324 0.000 2.553 125 K HA 0.486 4.807 4.320 0.001 0.000 0.250 125 K C 0.083 176.852 176.600 0.281 0.000 0.953 125 K CA -0.620 55.810 56.287 0.238 0.000 0.800 125 K CB 1.603 34.206 32.500 0.172 0.000 1.243 125 K HN 0.797 nan 8.250 nan 0.000 0.435 126 G N 3.604 112.530 108.800 0.211 0.000 2.569 126 G HA2 0.335 4.295 3.960 0.001 0.000 0.249 126 G HA3 0.335 4.295 3.960 0.001 0.000 0.249 126 G C -2.434 172.489 174.900 0.038 0.000 1.216 126 G CA -0.826 44.377 45.100 0.171 0.000 0.845 126 G HN 0.377 nan 8.290 nan 0.000 0.568 127 P HA 0.311 nan 4.420 nan 0.000 0.282 127 P C -0.605 176.602 177.300 -0.154 0.000 1.259 127 P CA -0.562 62.477 63.100 -0.101 0.000 0.826 127 P CB 1.649 33.188 31.700 -0.268 0.000 1.064 128 S N 0.480 116.042 115.700 -0.229 0.000 2.422 128 S HA 0.281 4.751 4.470 0.001 0.000 0.298 128 S C 0.037 174.165 174.600 -0.787 0.000 1.118 128 S CA -0.547 57.364 58.200 -0.481 0.000 1.083 128 S CB 0.119 63.010 63.200 -0.515 0.000 0.971 128 S HN 0.162 nan 8.310 nan 0.000 0.478 129 V N 5.830 125.393 119.914 -0.585 0.000 2.320 129 V HA 0.349 4.469 4.120 0.001 0.000 0.265 129 V C -0.440 175.434 176.094 -0.367 0.000 1.048 129 V CA -0.357 61.685 62.300 -0.430 0.000 0.865 129 V CB -0.743 30.937 31.823 -0.238 0.000 1.043 129 V HN 0.717 nan 8.190 nan 0.000 0.474 130 F N 6.595 126.553 119.950 0.014 0.000 2.397 130 F HA 0.571 5.099 4.527 0.001 0.000 0.331 130 F C -1.848 173.977 175.800 0.042 0.000 1.090 130 F CA -2.686 55.331 58.000 0.027 0.000 1.065 130 F CB 1.498 40.518 39.000 0.033 0.000 1.184 130 F HN 0.286 nan 8.300 nan 0.000 0.499 131 P HA 0.324 nan 4.420 nan 0.000 0.284 131 P C -1.202 176.203 177.300 0.175 0.000 1.258 131 P CA -0.418 62.795 63.100 0.189 0.000 0.824 131 P CB 1.526 33.320 31.700 0.157 0.000 1.038 132 L N 1.654 122.982 121.223 0.175 0.000 2.318 132 L HA 0.604 4.945 4.340 0.001 0.000 0.277 132 L C 0.486 177.424 176.870 0.113 0.000 1.008 132 L CA -0.837 54.083 54.840 0.132 0.000 0.846 132 L CB 1.307 43.447 42.059 0.135 0.000 1.220 132 L HN 0.348 nan 8.230 nan 0.000 0.423 133 A N 5.288 128.159 122.820 0.085 0.000 2.310 133 A HA 0.819 5.140 4.320 0.001 0.000 0.299 133 A C -2.323 175.288 177.584 0.045 0.000 1.147 133 A CA -1.249 50.831 52.037 0.072 0.000 0.818 133 A CB 0.175 19.215 19.000 0.068 0.000 1.096 133 A HN 0.425 nan 8.150 nan 0.000 0.495 134 P HA 0.376 nan 4.420 nan 0.000 0.284 134 P C 0.014 177.327 177.300 0.022 0.000 1.253 134 P CA -0.165 62.943 63.100 0.014 0.000 0.800 134 P CB 1.670 33.367 31.700 -0.005 0.000 0.961 135 S N 0.938 116.647 115.700 0.014 0.000 3.733 135 S HA 0.236 4.707 4.470 0.001 0.000 0.178 135 S C 1.168 175.775 174.600 0.011 0.000 1.032 135 S CA -0.076 58.133 58.200 0.016 0.000 1.191 135 S CB -0.271 62.938 63.200 0.016 0.000 1.657 135 S HN 0.325 nan 8.310 nan 0.000 0.863 136 S N 1.263 116.968 115.700 0.008 0.000 2.575 136 S HA 0.290 4.760 4.470 0.001 0.000 0.230 136 S C 0.926 175.528 174.600 0.003 0.000 1.062 136 S CA -0.092 58.111 58.200 0.006 0.000 0.913 136 S CB 0.082 63.285 63.200 0.006 0.000 0.837 136 S HN 0.515 nan 8.310 nan 0.000 0.487 137 K N 2.075 122.477 120.400 0.004 0.000 2.374 137 K HA 0.231 4.551 4.320 0.001 0.000 0.196 137 K C 0.941 177.542 176.600 0.002 0.000 1.023 137 K CA 0.316 56.604 56.287 0.003 0.000 1.103 137 K CB 0.271 32.773 32.500 0.003 0.000 0.848 137 K HN 0.278 nan 8.250 nan 0.000 0.528 138 S N -0.601 115.099 115.700 -0.000 0.000 2.661 138 S HA 0.217 4.687 4.470 0.001 0.000 0.245 138 S C -0.236 174.356 174.600 -0.012 0.000 1.117 138 S CA -0.690 57.507 58.200 -0.004 0.000 1.091 138 S CB 0.201 63.399 63.200 -0.003 0.000 0.887 138 S HN -0.047 nan 8.310 nan 0.000 0.491 139 T N 2.079 116.628 114.554 -0.009 0.000 2.797 139 T HA 0.453 4.803 4.350 0.001 0.000 0.279 139 T C 1.024 175.719 174.700 -0.010 0.000 0.991 139 T CA -0.267 61.825 62.100 -0.012 0.000 0.979 139 T CB 1.640 70.503 68.868 -0.008 0.000 0.943 139 T HN 0.470 nan 8.240 nan 0.000 0.444 140 S N 1.852 117.544 115.700 -0.013 0.000 2.535 140 S HA 0.414 4.885 4.470 0.001 0.000 0.214 140 S C 1.119 175.714 174.600 -0.008 0.000 0.980 140 S CA 0.180 58.374 58.200 -0.010 0.000 0.907 140 S CB 0.227 63.420 63.200 -0.012 0.000 0.790 140 S HN 1.309 nan 8.310 nan 0.000 0.510 141 G N -0.323 108.472 108.800 -0.009 0.000 2.905 141 G HA2 0.437 4.398 3.960 0.001 0.000 0.210 141 G HA3 0.437 4.398 3.960 0.001 0.000 0.210 141 G C 0.681 175.576 174.900 -0.009 0.000 0.991 141 G CA -0.052 45.044 45.100 -0.007 0.000 1.210 141 G HN 1.554 nan 8.290 nan 0.000 0.602 142 G N -0.880 107.914 108.800 -0.010 0.000 2.279 142 G HA2 -0.002 3.958 3.960 0.001 0.000 0.223 142 G HA3 -0.002 3.958 3.960 0.001 0.000 0.223 142 G C 0.410 175.299 174.900 -0.019 0.000 1.015 142 G CA 0.629 45.723 45.100 -0.011 0.000 0.621 142 G HN 1.815 nan 8.290 nan 0.000 0.506 143 T N 1.571 116.110 114.554 -0.026 0.000 2.770 143 T HA 0.768 5.118 4.350 0.001 0.000 0.283 143 T C 0.284 174.953 174.700 -0.052 0.000 0.988 143 T CA 0.473 62.547 62.100 -0.044 0.000 0.957 143 T CB 1.815 70.655 68.868 -0.048 0.000 0.930 143 T HN 1.289 nan 8.240 nan 0.000 0.443 144 A N 2.518 125.294 122.820 -0.074 0.000 2.281 144 A HA 0.944 5.264 4.320 0.001 0.000 0.329 144 A C -0.168 177.340 177.584 -0.126 0.000 1.122 144 A CA -0.898 51.090 52.037 -0.082 0.000 0.850 144 A CB 0.775 19.729 19.000 -0.076 0.000 1.207 144 A HN 1.052 nan 8.150 nan 0.000 0.495 145 A N 0.451 123.204 122.820 -0.112 0.000 2.374 145 A HA 0.688 5.008 4.320 0.001 0.000 0.305 145 A C -0.899 176.607 177.584 -0.130 0.000 1.053 145 A CA -0.442 51.513 52.037 -0.137 0.000 0.726 145 A CB 0.607 19.563 19.000 -0.073 0.000 1.229 145 A HN 1.802 nan 8.150 nan 0.000 0.431 146 L N 0.045 121.141 121.223 -0.212 0.000 2.393 146 L HA 1.078 5.419 4.340 0.001 0.000 0.260 146 L C -0.005 176.792 176.870 -0.121 0.000 1.002 146 L CA -0.354 54.402 54.840 -0.140 0.000 0.818 146 L CB 1.764 43.730 42.059 -0.155 0.000 1.369 146 L HN 1.059 nan 8.230 nan 0.000 0.412 147 G N -0.632 108.266 108.800 0.164 0.000 2.645 147 G HA2 0.609 4.570 3.960 0.001 0.000 0.292 147 G HA3 0.609 4.570 3.960 0.001 0.000 0.292 147 G C -1.958 173.227 174.900 0.475 0.000 1.415 147 G CA -0.657 44.699 45.100 0.425 0.000 0.785 147 G HN 0.779 nan 8.290 nan 0.000 0.483 148 c N 0.130 118.983 118.600 0.421 0.000 2.364 148 c HA 0.616 5.186 4.570 0.001 0.000 0.324 148 c C 0.004 174.190 174.090 0.160 0.000 1.234 148 c CA -0.607 55.834 56.329 0.187 0.000 1.417 148 c CB 0.254 42.747 42.510 -0.029 0.000 2.101 148 c HN 0.770 nan 8.230 nan 0.000 0.466 149 L N 5.019 126.339 121.223 0.161 0.000 2.331 149 L HA 0.641 4.981 4.340 0.001 0.000 0.278 149 L C -0.455 176.449 176.870 0.058 0.000 1.106 149 L CA 0.570 55.504 54.840 0.157 0.000 0.824 149 L CB 0.875 43.080 42.059 0.244 0.000 1.142 149 L HN 0.515 nan 8.230 nan 0.000 0.443 150 V N 5.868 125.811 119.914 0.049 0.000 2.349 150 V HA 0.493 4.613 4.120 0.001 0.000 0.284 150 V C -0.097 176.055 176.094 0.096 0.000 1.014 150 V CA -0.716 61.561 62.300 -0.038 0.000 0.826 150 V CB 1.113 32.869 31.823 -0.112 0.000 1.009 150 V HN 0.787 nan 8.190 nan 0.000 0.431 151 K N 2.248 122.673 120.400 0.043 0.000 2.340 151 K HA 0.480 4.801 4.320 0.001 0.000 0.244 151 K C -0.345 176.357 176.600 0.170 0.000 0.973 151 K CA -0.624 55.751 56.287 0.147 0.000 0.828 151 K CB 1.355 33.952 32.500 0.162 0.000 1.226 151 K HN 0.651 nan 8.250 nan 0.000 0.437 152 D N 1.359 121.850 120.400 0.151 0.000 2.772 152 D HA -0.226 4.415 4.640 0.001 0.000 0.233 152 D C -0.890 175.488 176.300 0.130 0.000 1.143 152 D CA 1.222 55.279 54.000 0.095 0.000 0.700 152 D CB -1.359 39.490 40.800 0.082 0.000 1.076 152 D HN 0.436 nan 8.370 nan 0.000 0.430 153 Y N -1.187 119.133 120.300 0.033 0.000 2.496 153 Y HA 0.755 5.305 4.550 0.001 0.000 0.331 153 Y C -0.761 175.295 175.900 0.259 0.000 1.140 153 Y CA -1.697 56.400 58.100 -0.005 0.000 1.166 153 Y CB 1.278 39.520 38.460 -0.364 0.000 1.249 153 Y HN -0.077 nan 8.280 nan 0.000 0.479 154 F N 3.200 123.261 119.950 0.186 0.000 2.650 154 F HA 0.610 5.137 4.527 0.001 0.000 0.310 154 F C -2.917 173.109 175.800 0.376 0.000 1.112 154 F CA -2.139 56.003 58.000 0.237 0.000 0.986 154 F CB 2.358 41.422 39.000 0.106 0.000 1.285 154 F HN 0.463 nan 8.300 nan 0.000 0.440 155 P HA 0.189 nan 4.420 nan 0.000 0.284 155 P C -0.896 176.336 177.300 -0.113 0.000 1.292 155 P CA -0.263 62.351 63.100 -0.810 0.000 0.800 155 P CB 0.878 32.095 31.700 -0.805 0.000 1.188 156 E N 0.327 120.336 120.200 -0.317 0.000 2.438 156 E HA 0.055 4.405 4.350 0.001 0.000 0.261 156 E C -1.834 174.737 176.600 -0.048 0.000 1.103 156 E CA -0.440 55.846 56.400 -0.190 0.000 0.959 156 E CB -0.502 28.939 29.700 -0.430 0.000 0.958 156 E HN 0.420 nan 8.360 nan 0.000 0.447 157 P HA 0.354 nan 4.420 nan 0.000 0.288 157 P C -1.025 176.342 177.300 0.112 0.000 1.297 157 P CA -0.643 62.488 63.100 0.052 0.000 0.864 157 P CB 1.345 33.041 31.700 -0.006 0.000 1.237 158 V N -0.246 119.664 119.914 -0.007 0.000 2.789 158 V HA 0.571 4.691 4.120 0.001 0.000 0.311 158 V C -0.542 175.499 176.094 -0.088 0.000 1.073 158 V CA -0.446 61.782 62.300 -0.120 0.000 0.921 158 V CB 2.231 33.755 31.823 -0.498 0.000 1.009 158 V HN 0.862 nan 8.190 nan 0.000 0.426 159 T N 2.666 117.173 114.554 -0.078 0.000 2.824 159 T HA 0.791 5.141 4.350 0.001 0.000 0.280 159 T C -0.881 173.763 174.700 -0.094 0.000 0.995 159 T CA -0.655 61.408 62.100 -0.061 0.000 1.009 159 T CB 1.498 70.344 68.868 -0.038 0.000 0.955 159 T HN 0.554 nan 8.240 nan 0.000 0.452 160 V N 2.839 122.705 119.914 -0.081 0.000 2.409 160 V HA 0.652 4.773 4.120 0.001 0.000 0.290 160 V C 0.045 176.072 176.094 -0.111 0.000 1.017 160 V CA -0.926 61.288 62.300 -0.142 0.000 0.841 160 V CB 1.038 32.782 31.823 -0.131 0.000 1.003 160 V HN 1.179 nan 8.190 nan 0.000 0.426 161 S N 2.637 118.243 115.700 -0.156 0.000 2.482 161 S HA 0.775 5.246 4.470 0.001 0.000 0.303 161 S C -1.171 173.350 174.600 -0.133 0.000 1.091 161 S CA -0.758 57.408 58.200 -0.056 0.000 1.057 161 S CB 1.300 64.494 63.200 -0.009 0.000 1.031 161 S HN 0.546 nan 8.310 nan 0.000 0.485 162 W N 1.189 122.498 121.300 0.016 0.000 2.375 162 W HA 0.470 5.131 4.660 0.001 0.000 0.336 162 W C 0.336 176.884 176.519 0.049 0.000 1.160 162 W CA -0.240 57.126 57.345 0.035 0.000 1.266 162 W CB 0.236 29.714 29.460 0.030 0.000 1.195 162 W HN 0.719 nan 8.180 nan 0.000 0.599 163 N N 1.762 120.661 118.700 0.332 0.000 2.684 163 N HA -0.239 4.501 4.740 0.001 0.000 0.284 163 N C 0.247 175.824 175.510 0.112 0.000 1.067 163 N CA 1.455 54.628 53.050 0.205 0.000 0.791 163 N CB -1.286 37.336 38.487 0.225 0.000 0.934 163 N HN 0.578 nan 8.380 nan 0.000 0.566 164 S N -1.366 114.369 115.700 0.058 0.000 3.420 164 S HA -0.231 4.239 4.470 0.001 0.000 0.367 164 S C 1.479 176.101 174.600 0.038 0.000 1.063 164 S CA 2.154 60.370 58.200 0.027 0.000 1.073 164 S CB -1.290 61.922 63.200 0.020 0.000 0.905 164 S HN 1.351 nan 8.310 nan 0.000 0.485 165 G N -0.464 108.373 108.800 0.061 0.000 2.284 165 G HA2 -0.173 3.787 3.960 0.001 0.000 0.230 165 G HA3 -0.173 3.787 3.960 0.001 0.000 0.230 165 G C 0.635 175.581 174.900 0.077 0.000 1.021 165 G CA 0.503 45.642 45.100 0.064 0.000 0.619 165 G HN 1.701 nan 8.290 nan 0.000 0.510 166 A N -0.417 122.449 122.820 0.077 0.000 2.265 166 A HA 0.648 4.969 4.320 0.001 0.000 0.213 166 A C 0.632 178.268 177.584 0.085 0.000 1.255 166 A CA 1.278 53.356 52.037 0.069 0.000 0.862 166 A CB -0.109 18.924 19.000 0.055 0.000 0.852 166 A HN 1.327 nan 8.150 nan 0.000 0.484 167 L N -0.014 121.279 121.223 0.117 0.000 2.415 167 L HA 0.439 4.780 4.340 0.001 0.000 0.268 167 L C 0.930 177.856 176.870 0.093 0.000 0.984 167 L CA 0.493 55.400 54.840 0.111 0.000 0.853 167 L CB 1.447 43.602 42.059 0.160 0.000 1.215 167 L HN 0.283 nan 8.230 nan 0.000 0.419 168 T N -0.826 113.753 114.554 0.042 0.000 3.071 168 T HA 0.179 4.529 4.350 0.001 0.000 0.239 168 T C 0.870 175.549 174.700 -0.034 0.000 0.997 168 T CA 0.288 62.402 62.100 0.023 0.000 1.134 168 T CB -0.190 68.692 68.868 0.023 0.000 0.928 168 T HN 0.433 nan 8.240 nan 0.000 0.453 169 S N 1.166 116.838 115.700 -0.047 0.000 2.593 169 S HA 0.400 4.870 4.470 0.001 0.000 0.300 169 S C 1.588 176.090 174.600 -0.165 0.000 1.267 169 S CA 0.889 59.037 58.200 -0.086 0.000 1.065 169 S CB -0.222 62.938 63.200 -0.066 0.000 0.807 169 S HN 1.189 nan 8.310 nan 0.000 0.499 170 G N 2.182 110.848 108.800 -0.224 0.000 2.234 170 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 170 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 170 G C 0.201 174.781 174.900 -0.533 0.000 0.987 170 G CA 0.068 44.950 45.100 -0.363 0.000 0.625 170 G HN 0.794 nan 8.290 nan 0.000 0.532 171 V N 2.226 121.919 119.914 -0.368 0.000 2.529 171 V HA 0.375 4.496 4.120 0.001 0.000 0.292 171 V C 0.395 176.355 176.094 -0.223 0.000 1.028 171 V CA 0.131 62.278 62.300 -0.255 0.000 1.074 171 V CB 0.916 32.726 31.823 -0.022 0.000 0.958 171 V HN 0.370 nan 8.190 nan 0.000 0.481 172 H N 2.176 121.194 119.070 -0.088 0.000 2.380 172 H HA 0.273 4.830 4.556 0.001 0.000 0.231 172 H C 0.234 175.408 175.328 -0.256 0.000 1.415 172 H CA -0.671 55.238 56.048 -0.232 0.000 1.433 172 H CB 0.692 30.262 29.762 -0.321 0.000 1.544 172 H HN 0.605 nan 8.280 nan 0.000 0.503 173 T N 2.201 116.767 114.554 0.021 0.000 2.888 173 T HA 0.133 4.484 4.350 0.001 0.000 0.301 173 T C 0.540 175.190 174.700 -0.083 0.000 1.001 173 T CA 0.305 62.449 62.100 0.074 0.000 1.147 173 T CB 0.265 69.190 68.868 0.095 0.000 0.931 173 T HN 0.116 nan 8.240 nan 0.000 0.541 174 F N 2.964 122.975 119.950 0.102 0.000 2.399 174 F HA 0.419 4.946 4.527 0.001 0.000 0.328 174 F C -1.703 174.137 175.800 0.068 0.000 1.084 174 F CA -2.599 55.445 58.000 0.075 0.000 1.053 174 F CB 0.348 39.394 39.000 0.077 0.000 1.209 174 F HN 0.353 nan 8.300 nan 0.000 0.502 175 P HA 0.113 nan 4.420 nan 0.000 0.264 175 P C -0.885 176.529 177.300 0.189 0.000 1.183 175 P CA -0.113 63.086 63.100 0.166 0.000 0.763 175 P CB 0.358 32.138 31.700 0.135 0.000 0.807 176 A N 2.871 125.783 122.820 0.154 0.000 2.313 176 A HA 0.510 4.830 4.320 0.001 0.000 0.261 176 A C -0.352 177.359 177.584 0.212 0.000 1.090 176 A CA -0.225 51.929 52.037 0.195 0.000 0.807 176 A CB 0.344 19.445 19.000 0.169 0.000 1.055 176 A HN 0.375 nan 8.150 nan 0.000 0.492 177 V N 1.163 121.223 119.914 0.244 0.000 2.709 177 V HA 0.366 4.487 4.120 0.001 0.000 0.308 177 V C -0.420 175.774 176.094 0.165 0.000 1.062 177 V CA -0.687 61.731 62.300 0.196 0.000 0.901 177 V CB 1.379 33.266 31.823 0.106 0.000 1.003 177 V HN 0.824 nan 8.190 nan 0.000 0.425 178 L N 4.339 125.601 121.223 0.066 0.000 2.418 178 L HA 0.322 4.663 4.340 0.001 0.000 0.274 178 L C 0.438 177.225 176.870 -0.139 0.000 1.135 178 L CA 0.858 55.559 54.840 -0.231 0.000 0.870 178 L CB 0.504 42.418 42.059 -0.242 0.000 1.154 178 L HN 0.762 nan 8.230 nan 0.000 0.462 179 Q N 1.831 121.533 119.800 -0.164 0.000 2.249 179 Q HA 0.230 4.571 4.340 0.001 0.000 0.226 179 Q C 0.904 176.842 176.000 -0.104 0.000 0.983 179 Q CA 0.155 55.903 55.803 -0.093 0.000 0.930 179 Q CB 0.796 29.496 28.738 -0.064 0.000 1.193 179 Q HN 0.758 nan 8.270 nan 0.000 0.508 180 S N -0.912 114.747 115.700 -0.068 0.000 2.954 180 S HA -0.032 4.438 4.470 0.001 0.000 0.234 180 S C 0.718 175.272 174.600 -0.076 0.000 0.978 180 S CA 0.486 58.647 58.200 -0.065 0.000 1.045 180 S CB -0.455 62.719 63.200 -0.043 0.000 0.807 180 S HN 0.590 nan 8.310 nan 0.000 0.508 181 S N -1.582 114.056 115.700 -0.102 0.000 2.728 181 S HA 0.543 5.014 4.470 0.001 0.000 0.257 181 S C 1.346 175.844 174.600 -0.169 0.000 1.060 181 S CA 0.206 58.339 58.200 -0.110 0.000 1.126 181 S CB -0.034 63.116 63.200 -0.084 0.000 1.099 181 S HN 1.452 nan 8.310 nan 0.000 0.617 182 G N 1.449 110.123 108.800 -0.209 0.000 2.143 182 G HA2 -0.193 3.767 3.960 0.001 0.000 0.249 182 G HA3 -0.193 3.767 3.960 0.001 0.000 0.249 182 G C -0.195 174.500 174.900 -0.341 0.000 0.981 182 G CA 0.406 45.324 45.100 -0.303 0.000 0.665 182 G HN 0.574 nan 8.290 nan 0.000 0.528 183 L N -0.674 120.390 121.223 -0.265 0.000 2.334 183 L HA 0.698 5.038 4.340 0.001 0.000 0.273 183 L C 0.170 176.851 176.870 -0.314 0.000 1.013 183 L CA -1.522 53.198 54.840 -0.199 0.000 0.816 183 L CB 1.297 43.304 42.059 -0.086 0.000 1.278 183 L HN 0.054 nan 8.230 nan 0.000 0.431 184 Y N 0.358 120.459 120.300 -0.331 0.000 2.335 184 Y HA 0.447 4.997 4.550 0.001 0.000 0.323 184 Y C 0.508 176.250 175.900 -0.263 0.000 1.224 184 Y CA 0.029 57.859 58.100 -0.449 0.000 1.241 184 Y CB 2.007 39.930 38.460 -0.896 0.000 1.235 184 Y HN 0.495 nan 8.280 nan 0.000 0.492 185 S N 3.417 119.215 115.700 0.163 0.000 2.575 185 S HA 0.784 5.254 4.470 0.001 0.000 0.278 185 S C -1.602 173.149 174.600 0.252 0.000 1.139 185 S CA -0.635 57.708 58.200 0.239 0.000 0.954 185 S CB 0.437 63.725 63.200 0.146 0.000 1.054 185 S HN 0.582 nan 8.310 nan 0.000 0.483 186 L N 1.663 123.046 121.223 0.266 0.000 2.397 186 L HA 0.964 5.304 4.340 0.001 0.000 0.251 186 L C -0.797 176.182 176.870 0.182 0.000 1.064 186 L CA -0.594 54.378 54.840 0.219 0.000 0.859 186 L CB 1.557 43.764 42.059 0.248 0.000 1.468 186 L HN 0.446 nan 8.230 nan 0.000 0.411 187 S N -0.227 115.601 115.700 0.214 0.000 2.536 187 S HA 0.816 5.286 4.470 0.001 0.000 0.298 187 S C -0.757 174.080 174.600 0.395 0.000 1.083 187 S CA -0.667 57.673 58.200 0.234 0.000 0.995 187 S CB 1.598 64.862 63.200 0.106 0.000 1.058 187 S HN 0.878 nan 8.310 nan 0.000 0.488 188 S N 0.951 116.867 115.700 0.359 0.000 2.532 188 S HA 0.834 5.305 4.470 0.001 0.000 0.301 188 S C -1.370 173.517 174.600 0.478 0.000 1.083 188 S CA -0.515 57.951 58.200 0.444 0.000 1.025 188 S CB 0.948 64.400 63.200 0.419 0.000 1.056 188 S HN 0.558 nan 8.310 nan 0.000 0.494 189 V N 3.978 124.116 119.914 0.374 0.000 2.697 189 V HA 0.586 4.707 4.120 0.001 0.000 0.300 189 V C -0.693 175.315 176.094 -0.143 0.000 1.115 189 V CA -0.553 61.842 62.300 0.159 0.000 0.912 189 V CB 1.679 33.702 31.823 0.332 0.000 1.024 189 V HN 0.749 nan 8.190 nan 0.000 0.431 190 V N 4.661 124.304 119.914 -0.453 0.000 3.046 190 V HA 0.904 5.024 4.120 0.001 0.000 0.316 190 V C -0.185 175.651 176.094 -0.430 0.000 1.104 190 V CA -0.075 61.873 62.300 -0.586 0.000 1.006 190 V CB 2.963 34.187 31.823 -0.998 0.000 1.058 190 V HN 1.039 nan 8.190 nan 0.000 0.440 191 T N 1.546 115.876 114.554 -0.373 0.000 2.861 191 T HA 0.816 5.167 4.350 0.001 0.000 0.287 191 T C -0.720 173.813 174.700 -0.279 0.000 1.003 191 T CA -0.370 61.562 62.100 -0.280 0.000 0.977 191 T CB 1.349 70.108 68.868 -0.182 0.000 0.996 191 T HN 1.311 nan 8.240 nan 0.000 0.448 192 V N -1.450 118.310 119.914 -0.257 0.000 3.160 192 V HA 0.857 4.977 4.120 0.001 0.000 0.310 192 V C -2.990 173.039 176.094 -0.108 0.000 1.181 192 V CA -3.263 58.916 62.300 -0.202 0.000 1.047 192 V CB 1.655 33.294 31.823 -0.306 0.000 1.068 192 V HN 0.765 nan 8.190 nan 0.000 0.441 193 P HA 0.071 nan 4.420 nan 0.000 0.263 193 P C 0.805 178.102 177.300 -0.005 0.000 1.195 193 P CA 0.596 63.686 63.100 -0.017 0.000 0.762 193 P CB 1.253 32.959 31.700 0.009 0.000 0.799 194 S N 2.942 118.635 115.700 -0.010 0.000 2.419 194 S HA -0.138 4.333 4.470 0.001 0.000 0.233 194 S C 1.953 176.566 174.600 0.021 0.000 1.016 194 S CA 1.779 59.978 58.200 -0.001 0.000 0.974 194 S CB -0.565 62.631 63.200 -0.006 0.000 0.786 194 S HN 0.653 nan 8.310 nan 0.000 0.492 195 S N 1.633 117.345 115.700 0.021 0.000 2.353 195 S HA -0.128 4.342 4.470 0.001 0.000 0.222 195 S C 1.900 176.527 174.600 0.045 0.000 1.035 195 S CA 1.568 59.784 58.200 0.027 0.000 1.025 195 S CB -1.207 62.005 63.200 0.020 0.000 0.902 195 S HN 0.708 nan 8.310 nan 0.000 0.440 196 S N 1.831 117.571 115.700 0.066 0.000 2.723 196 S HA 0.188 4.659 4.470 0.001 0.000 0.231 196 S C 1.469 176.157 174.600 0.147 0.000 0.967 196 S CA 0.203 58.461 58.200 0.096 0.000 0.958 196 S CB -1.017 62.259 63.200 0.126 0.000 0.778 196 S HN 0.567 nan 8.310 nan 0.000 0.537 197 L N 0.298 121.602 121.223 0.136 0.000 2.291 197 L HA 0.099 4.439 4.340 0.001 0.000 0.214 197 L C 2.675 179.593 176.870 0.079 0.000 1.120 197 L CA 0.979 55.911 54.840 0.153 0.000 0.799 197 L CB -0.914 41.210 42.059 0.109 0.000 0.925 197 L HN 0.569 nan 8.230 nan 0.000 0.446 198 G N -0.751 108.077 108.800 0.046 0.000 2.492 198 G HA2 -0.103 3.858 3.960 0.001 0.000 0.214 198 G HA3 -0.103 3.858 3.960 0.001 0.000 0.214 198 G C 1.549 176.446 174.900 -0.005 0.000 1.147 198 G CA 0.738 45.850 45.100 0.019 0.000 0.809 198 G HN 0.215 nan 8.290 nan 0.000 0.533 199 T N 0.084 114.632 114.554 -0.011 0.000 2.755 199 T HA 0.071 4.421 4.350 0.001 0.000 0.251 199 T C 1.080 175.718 174.700 -0.102 0.000 1.044 199 T CA 0.630 62.707 62.100 -0.038 0.000 1.154 199 T CB -0.053 68.803 68.868 -0.020 0.000 0.866 199 T HN 0.227 nan 8.240 nan 0.000 0.416 200 Q N 2.399 122.088 119.800 -0.185 0.000 2.243 200 Q HA 0.341 4.681 4.340 0.001 0.000 0.252 200 Q C -0.511 175.104 176.000 -0.642 0.000 0.909 200 Q CA -0.342 55.207 55.803 -0.423 0.000 0.922 200 Q CB 0.942 29.340 28.738 -0.567 0.000 1.215 200 Q HN 0.459 nan 8.270 nan 0.000 0.427 201 T N 0.931 115.209 114.554 -0.460 0.000 2.806 201 T HA 0.444 4.794 4.350 0.001 0.000 0.290 201 T C -0.745 173.754 174.700 -0.335 0.000 0.966 201 T CA -0.413 61.501 62.100 -0.309 0.000 1.060 201 T CB 0.343 69.143 68.868 -0.113 0.000 0.927 201 T HN 0.440 nan 8.240 nan 0.000 0.485 202 Y N 2.520 122.885 120.300 0.108 0.000 2.334 202 Y HA 0.563 5.113 4.550 0.001 0.000 0.336 202 Y C 0.145 176.194 175.900 0.249 0.000 0.960 202 Y CA -1.237 56.976 58.100 0.187 0.000 1.164 202 Y CB 1.114 39.681 38.460 0.179 0.000 1.155 202 Y HN 0.560 nan 8.280 nan 0.000 0.478 203 I N 4.061 124.867 120.570 0.394 0.000 2.433 203 I HA 0.413 4.583 4.170 0.001 0.000 0.292 203 I C -0.470 175.652 176.117 0.008 0.000 1.001 203 I CA -0.897 60.507 61.300 0.173 0.000 1.119 203 I CB 1.285 39.330 38.000 0.075 0.000 1.289 203 I HN 0.605 nan 8.210 nan 0.000 0.438 204 c N 3.915 122.283 118.600 -0.386 0.000 2.329 204 c HA 0.591 5.161 4.570 0.001 0.000 0.329 204 c C -0.485 173.322 174.090 -0.471 0.000 1.275 204 c CA -0.701 55.080 56.329 -0.914 0.000 1.726 204 c CB 0.532 42.108 42.510 -1.558 0.000 2.291 204 c HN 0.742 nan 8.230 nan 0.000 0.514 205 N N 3.630 122.089 118.700 -0.401 0.000 2.699 205 N HA 0.285 5.026 4.740 0.001 0.000 0.232 205 N C -0.729 174.650 175.510 -0.219 0.000 1.027 205 N CA -0.273 52.638 53.050 -0.232 0.000 0.920 205 N CB 1.554 39.956 38.487 -0.142 0.000 1.148 205 N HN 0.653 nan 8.380 nan 0.000 0.509 206 V N 2.463 122.250 119.914 -0.211 0.000 2.405 206 V HA 0.133 4.254 4.120 0.001 0.000 0.264 206 V C 0.479 176.493 176.094 -0.132 0.000 1.048 206 V CA -0.403 61.783 62.300 -0.189 0.000 0.966 206 V CB 0.250 31.944 31.823 -0.215 0.000 1.015 206 V HN 0.555 nan 8.190 nan 0.000 0.477 207 N N 3.770 122.406 118.700 -0.107 0.000 2.446 207 N HA 0.249 4.990 4.740 0.001 0.000 0.265 207 N C -0.865 174.635 175.510 -0.018 0.000 0.975 207 N CA -0.425 52.590 53.050 -0.059 0.000 0.928 207 N CB 0.934 39.390 38.487 -0.052 0.000 1.160 207 N HN 0.814 nan 8.380 nan 0.000 0.495 208 H N 4.278 123.275 119.070 -0.122 0.000 2.643 208 H HA 0.109 4.666 4.556 0.001 0.000 0.259 208 H C 0.768 176.061 175.328 -0.058 0.000 1.298 208 H CA -0.492 55.490 56.048 -0.110 0.000 1.301 208 H CB 0.768 30.460 29.762 -0.117 0.000 1.422 208 H HN 0.469 nan 8.280 nan 0.000 0.521 209 K N 3.225 123.528 120.400 -0.161 0.000 2.113 209 K HA -0.080 4.240 4.320 0.001 0.000 0.208 209 K C -1.032 175.419 176.600 -0.248 0.000 1.047 209 K CA 0.956 57.146 56.287 -0.163 0.000 0.928 209 K CB -0.737 31.702 32.500 -0.102 0.000 0.716 209 K HN 0.530 nan 8.250 nan 0.000 0.446 210 P HA -0.094 nan 4.420 nan 0.000 0.219 210 P C 0.982 178.106 177.300 -0.295 0.000 1.146 210 P CA 1.436 64.315 63.100 -0.370 0.000 0.808 210 P CB 0.020 31.453 31.700 -0.444 0.000 0.779 211 S N -3.187 112.295 115.700 -0.363 0.000 2.539 211 S HA 0.161 4.632 4.470 0.001 0.000 0.221 211 S C 0.803 175.373 174.600 -0.049 0.000 0.987 211 S CA -0.068 58.078 58.200 -0.089 0.000 0.929 211 S CB -0.986 62.277 63.200 0.105 0.000 0.832 211 S HN -0.026 nan 8.310 nan 0.000 0.492 212 N N 1.318 119.965 118.700 -0.087 0.000 2.727 212 N HA -0.145 4.595 4.740 0.001 0.000 0.249 212 N C -1.124 174.375 175.510 -0.018 0.000 1.048 212 N CA 1.030 54.051 53.050 -0.049 0.000 0.714 212 N CB -1.848 36.617 38.487 -0.035 0.000 0.959 212 N HN 0.512 nan 8.380 nan 0.000 0.544 213 T N 0.974 115.529 114.554 0.002 0.000 2.749 213 T HA 0.346 4.696 4.350 0.001 0.000 0.287 213 T C 0.202 174.901 174.700 -0.002 0.000 0.970 213 T CA -0.458 61.654 62.100 0.021 0.000 0.980 213 T CB 1.175 70.086 68.868 0.072 0.000 0.924 213 T HN 0.267 nan 8.240 nan 0.000 0.456 214 K N 3.675 124.065 120.400 -0.017 0.000 2.367 214 K HA 0.574 4.894 4.320 0.001 0.000 0.263 214 K C -1.579 174.996 176.600 -0.042 0.000 1.000 214 K CA -0.555 55.712 56.287 -0.033 0.000 0.891 214 K CB 0.629 33.111 32.500 -0.029 0.000 1.117 214 K HN 0.326 nan 8.250 nan 0.000 0.443 215 V N 4.933 124.809 119.914 -0.064 0.000 2.482 215 V HA 0.340 4.460 4.120 0.001 0.000 0.295 215 V C -0.574 175.461 176.094 -0.098 0.000 1.026 215 V CA -0.888 61.367 62.300 -0.075 0.000 0.856 215 V CB 1.631 33.401 31.823 -0.087 0.000 1.001 215 V HN 0.847 nan 8.190 nan 0.000 0.424 216 D N 3.223 123.575 120.400 -0.080 0.000 2.437 216 D HA 0.671 5.311 4.640 0.001 0.000 0.259 216 D C -0.475 175.777 176.300 -0.081 0.000 1.118 216 D CA -0.580 53.365 54.000 -0.091 0.000 1.017 216 D CB 2.283 43.047 40.800 -0.061 0.000 1.120 216 D HN 0.333 nan 8.370 nan 0.000 0.541 217 K N 0.450 120.802 120.400 -0.080 0.000 2.569 217 K HA 0.229 4.549 4.320 0.001 0.000 0.259 217 K C -1.588 175.018 176.600 0.010 0.000 0.932 217 K CA -0.530 55.733 56.287 -0.040 0.000 0.833 217 K CB 1.808 34.271 32.500 -0.062 0.000 1.340 217 K HN 0.130 nan 8.250 nan 0.000 0.429 218 K N 2.387 122.818 120.400 0.053 0.000 2.183 218 K HA 0.553 4.873 4.320 0.001 0.000 0.274 218 K C -1.101 175.583 176.600 0.140 0.000 1.009 218 K CA -0.825 55.521 56.287 0.098 0.000 0.888 218 K CB 1.222 33.765 32.500 0.072 0.000 1.078 218 K HN 0.359 nan 8.250 nan 0.000 0.459 219 V N 3.240 123.283 119.914 0.214 0.000 2.326 219 V HA 0.356 4.477 4.120 0.001 0.000 0.281 219 V C -0.582 175.635 176.094 0.204 0.000 1.015 219 V CA -0.869 61.566 62.300 0.224 0.000 0.823 219 V CB 1.046 33.054 31.823 0.308 0.000 1.009 219 V HN 0.794 nan 8.190 nan 0.000 0.436 220 E N 4.363 124.648 120.200 0.143 0.000 2.244 220 E HA 0.602 4.952 4.350 0.001 0.000 0.266 220 E C -2.373 174.283 176.600 0.093 0.000 0.914 220 E CA -1.801 54.670 56.400 0.118 0.000 0.794 220 E CB 1.902 31.653 29.700 0.086 0.000 1.210 220 E HN 0.498 nan 8.360 nan 0.000 0.414 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.135 63.100 0.059 0.000 0.800 221 P CB 0.000 31.731 31.700 0.051 0.000 0.726