REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fjf_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 3.027 122.893 119.914 -0.080 0.000 2.585 2 V HA 0.111 4.231 4.120 0.000 0.000 0.296 2 V C 0.491 176.487 176.094 -0.164 0.000 1.035 2 V CA 0.754 62.917 62.300 -0.229 0.000 1.084 2 V CB 0.737 32.112 31.823 -0.747 0.000 0.953 2 V HN 0.446 nan 8.190 nan 0.000 0.483 3 Q N 4.320 124.109 119.800 -0.018 0.000 2.522 3 Q HA 0.668 5.008 4.340 0.000 0.000 0.285 3 Q C -2.146 173.938 176.000 0.140 0.000 0.982 3 Q CA -1.135 54.717 55.803 0.081 0.000 0.805 3 Q CB 2.076 30.866 28.738 0.086 0.000 1.457 3 Q HN 0.391 nan 8.270 nan 0.000 0.394 4 L N 1.751 123.062 121.223 0.147 0.000 2.342 4 L HA 0.525 4.865 4.340 0.000 0.000 0.276 4 L C -1.257 175.671 176.870 0.097 0.000 0.997 4 L CA -0.696 54.212 54.840 0.114 0.000 0.838 4 L CB 1.982 44.110 42.059 0.115 0.000 1.224 4 L HN 0.662 nan 8.230 nan 0.000 0.416 5 V N 4.081 124.033 119.914 0.063 0.000 2.334 5 V HA 0.448 4.568 4.120 0.000 0.000 0.281 5 V C 0.148 176.285 176.094 0.070 0.000 1.016 5 V CA -0.878 61.464 62.300 0.070 0.000 0.832 5 V CB 1.322 33.176 31.823 0.052 0.000 0.999 5 V HN 0.674 nan 8.190 nan 0.000 0.439 6 E N 3.053 123.316 120.200 0.105 0.000 2.280 6 E HA 0.774 5.124 4.350 0.000 0.000 0.264 6 E C -0.049 176.621 176.600 0.117 0.000 1.064 6 E CA -0.488 55.998 56.400 0.144 0.000 0.900 6 E CB 1.758 31.588 29.700 0.217 0.000 1.123 6 E HN 0.790 nan 8.360 nan 0.000 0.418 7 S N -0.984 114.791 115.700 0.125 0.000 2.672 7 S HA 0.697 5.167 4.470 0.000 0.000 0.271 7 S C 0.518 175.157 174.600 0.066 0.000 1.171 7 S CA -0.282 57.965 58.200 0.079 0.000 0.817 7 S CB 1.411 64.646 63.200 0.059 0.000 1.150 7 S HN 0.920 nan 8.310 nan 0.000 0.478 8 G N -0.387 108.426 108.800 0.021 0.000 2.259 8 G HA2 0.043 4.003 3.960 0.000 0.000 0.217 8 G HA3 0.043 4.003 3.960 0.000 0.000 0.217 8 G C 0.722 175.585 174.900 -0.061 0.000 1.001 8 G CA 0.149 45.238 45.100 -0.018 0.000 0.627 8 G HN 1.714 nan 8.290 nan 0.000 0.501 9 G N 0.411 109.181 108.800 -0.050 0.000 2.432 9 G HA2 0.648 4.608 3.960 0.000 0.000 0.239 9 G HA3 0.648 4.608 3.960 0.000 0.000 0.239 9 G C 0.574 175.437 174.900 -0.062 0.000 1.291 9 G CA 1.091 46.149 45.100 -0.070 0.000 0.863 9 G HN 1.593 nan 8.290 nan 0.000 0.560 10 G N 0.018 108.777 108.800 -0.070 0.000 2.500 10 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 10 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 10 G C -1.536 173.335 174.900 -0.048 0.000 1.242 10 G CA -0.845 44.219 45.100 -0.060 0.000 0.859 10 G HN 0.825 nan 8.290 nan 0.000 0.481 11 L N 1.308 122.513 121.223 -0.030 0.000 2.287 11 L HA 0.734 5.074 4.340 0.000 0.000 0.287 11 L C -0.350 176.536 176.870 0.027 0.000 1.022 11 L CA -0.888 53.957 54.840 0.009 0.000 0.814 11 L CB 1.134 43.214 42.059 0.035 0.000 1.217 11 L HN 0.616 nan 8.230 nan 0.000 0.420 12 V N 1.614 121.550 119.914 0.036 0.000 3.007 12 V HA 0.477 4.597 4.120 0.000 0.000 0.311 12 V C -0.410 175.716 176.094 0.053 0.000 1.120 12 V CA -1.130 61.187 62.300 0.029 0.000 0.980 12 V CB 1.727 33.545 31.823 -0.009 0.000 1.033 12 V HN 0.701 nan 8.190 nan 0.000 0.429 13 Q N 1.492 121.318 119.800 0.044 0.000 2.428 13 Q HA 0.222 4.562 4.340 0.000 0.000 0.276 13 Q C -2.408 173.615 176.000 0.040 0.000 1.059 13 Q CA -1.065 54.764 55.803 0.044 0.000 0.923 13 Q CB 0.110 28.865 28.738 0.028 0.000 1.283 13 Q HN 0.552 nan 8.270 nan 0.000 0.447 14 P HA -0.046 nan 4.420 nan 0.000 0.265 14 P C 0.629 177.946 177.300 0.029 0.000 1.193 14 P CA 1.159 64.283 63.100 0.041 0.000 0.765 14 P CB 0.286 32.010 31.700 0.039 0.000 0.823 15 G N 1.739 110.556 108.800 0.029 0.000 2.225 15 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 15 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 15 G C 0.694 175.600 174.900 0.009 0.000 0.988 15 G CA -0.002 45.109 45.100 0.020 0.000 0.625 15 G HN 0.876 nan 8.290 nan 0.000 0.527 16 G N -0.514 108.290 108.800 0.006 0.000 2.516 16 G HA2 0.598 4.558 3.960 0.000 0.000 0.276 16 G HA3 0.598 4.558 3.960 0.000 0.000 0.276 16 G C -0.016 174.865 174.900 -0.031 0.000 1.390 16 G CA 0.742 45.835 45.100 -0.011 0.000 1.050 16 G HN 1.101 nan 8.290 nan 0.000 0.519 17 S N -1.363 114.303 115.700 -0.057 0.000 2.546 17 S HA 0.661 5.131 4.470 0.000 0.000 0.274 17 S C -0.982 173.541 174.600 -0.129 0.000 1.121 17 S CA -0.454 57.687 58.200 -0.099 0.000 0.887 17 S CB 1.728 64.872 63.200 -0.093 0.000 1.094 17 S HN 0.458 nan 8.310 nan 0.000 0.474 18 L N 1.710 122.814 121.223 -0.198 0.000 2.434 18 L HA 0.612 4.952 4.340 0.000 0.000 0.260 18 L C -0.679 176.025 176.870 -0.276 0.000 0.983 18 L CA -0.632 54.076 54.840 -0.220 0.000 0.820 18 L CB 2.464 44.369 42.059 -0.257 0.000 1.361 18 L HN 0.544 nan 8.230 nan 0.000 0.410 19 R N 2.522 122.887 120.500 -0.224 0.000 2.409 19 R HA 0.548 4.888 4.340 0.000 0.000 0.313 19 R C -1.585 174.612 176.300 -0.172 0.000 0.953 19 R CA -0.771 55.195 56.100 -0.223 0.000 0.849 19 R CB 1.289 31.483 30.300 -0.177 0.000 1.171 19 R HN 0.336 nan 8.270 nan 0.000 0.458 20 L N 2.273 123.338 121.223 -0.264 0.000 2.312 20 L HA 0.403 4.743 4.340 0.000 0.000 0.281 20 L C 0.164 177.077 176.870 0.071 0.000 1.070 20 L CA 0.328 55.045 54.840 -0.206 0.000 0.805 20 L CB 1.761 43.467 42.059 -0.588 0.000 1.174 20 L HN 0.578 nan 8.230 nan 0.000 0.434 21 S N 0.741 116.572 115.700 0.219 0.000 2.681 21 S HA 0.627 5.097 4.470 0.000 0.000 0.299 21 S C -0.951 173.827 174.600 0.297 0.000 1.113 21 S CA -0.520 57.831 58.200 0.252 0.000 1.013 21 S CB 1.534 64.848 63.200 0.191 0.000 1.076 21 S HN 0.726 nan 8.310 nan 0.000 0.534 22 c N 2.986 121.636 118.600 0.084 0.000 3.171 22 c HA 0.713 5.283 4.570 0.000 0.000 0.336 22 c C -0.084 173.943 174.090 -0.105 0.000 1.035 22 c CA -0.565 55.768 56.329 0.006 0.000 1.361 22 c CB -1.380 41.059 42.510 -0.119 0.000 1.804 22 c HN 0.931 nan 8.230 nan 0.000 0.535 23 A N 3.837 126.617 122.820 -0.068 0.000 2.331 23 A HA 0.832 5.152 4.320 0.000 0.000 0.283 23 A C 0.331 177.856 177.584 -0.098 0.000 1.142 23 A CA 0.321 52.301 52.037 -0.096 0.000 0.812 23 A CB 0.714 19.684 19.000 -0.049 0.000 1.074 23 A HN 1.823 nan 8.150 nan 0.000 0.497 24 A N 1.919 124.630 122.820 -0.182 0.000 2.325 24 A HA 0.782 5.102 4.320 0.000 0.000 0.333 24 A C 0.114 177.565 177.584 -0.223 0.000 1.155 24 A CA -0.407 51.474 52.037 -0.259 0.000 0.814 24 A CB 1.051 19.635 19.000 -0.694 0.000 1.206 24 A HN 0.889 nan 8.150 nan 0.000 0.482 25 S N -0.613 115.023 115.700 -0.106 0.000 2.570 25 S HA 0.658 5.128 4.470 0.000 0.000 0.286 25 S C 0.783 175.403 174.600 0.034 0.000 1.099 25 S CA 0.295 58.462 58.200 -0.056 0.000 0.913 25 S CB 1.680 64.874 63.200 -0.011 0.000 1.085 25 S HN 2.342 nan 8.310 nan 0.000 0.480 26 G N 1.163 109.973 108.800 0.016 0.000 2.175 26 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 26 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 26 G C -0.152 174.853 174.900 0.175 0.000 0.979 26 G CA 1.252 46.392 45.100 0.066 0.000 0.663 26 G HN 1.341 nan 8.290 nan 0.000 0.533 27 F N -2.298 117.607 119.950 -0.074 0.000 2.773 27 F HA 0.715 5.242 4.527 0.000 0.000 0.314 27 F C -0.609 175.193 175.800 0.003 0.000 1.160 27 F CA -0.925 57.058 58.000 -0.029 0.000 0.920 27 F CB 0.628 39.587 39.000 -0.068 0.000 1.323 27 F HN 0.066 nan 8.300 nan 0.000 0.457 28 T N 3.243 117.768 114.554 -0.048 0.000 2.743 28 T HA 0.374 4.724 4.350 0.000 0.000 0.292 28 T C 1.345 176.003 174.700 -0.071 0.000 0.972 28 T CA -0.231 61.790 62.100 -0.132 0.000 0.967 28 T CB 0.758 69.647 68.868 0.034 0.000 0.926 28 T HN 0.608 nan 8.240 nan 0.000 0.459 29 I N 2.454 122.846 120.570 -0.297 0.000 2.194 29 I HA -0.198 3.972 4.170 0.000 0.000 0.246 29 I C 2.404 178.609 176.117 0.147 0.000 1.093 29 I CA 1.499 62.760 61.300 -0.066 0.000 1.355 29 I CB -1.457 36.460 38.000 -0.138 0.000 1.046 29 I HN 0.634 nan 8.210 nan 0.000 0.413 30 S N -0.231 115.509 115.700 0.068 0.000 2.555 30 S HA -0.106 4.364 4.470 0.000 0.000 0.230 30 S C 1.435 176.080 174.600 0.075 0.000 0.978 30 S CA 0.816 59.051 58.200 0.059 0.000 0.934 30 S CB -0.706 62.506 63.200 0.021 0.000 0.766 30 S HN 0.458 nan 8.310 nan 0.000 0.533 31 D N 0.203 120.686 120.400 0.139 0.000 2.347 31 D HA 0.177 4.817 4.640 0.000 0.000 0.215 31 D C -0.337 175.872 176.300 -0.152 0.000 0.976 31 D CA 0.693 54.705 54.000 0.020 0.000 0.884 31 D CB 0.056 40.879 40.800 0.038 0.000 0.915 31 D HN 0.500 nan 8.370 nan 0.000 0.526 32 Y N -1.761 118.628 120.300 0.148 0.000 2.633 32 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 32 Y C -0.408 175.588 175.900 0.160 0.000 1.045 32 Y CA -1.404 56.805 58.100 0.181 0.000 1.098 32 Y CB 0.619 39.220 38.460 0.234 0.000 1.296 32 Y HN -0.247 nan 8.280 nan 0.000 0.494 33 W N 2.399 123.828 121.300 0.215 0.000 2.238 33 W HA 0.428 5.088 4.660 0.000 0.000 0.321 33 W C -0.811 175.714 176.519 0.011 0.000 1.293 33 W CA -0.094 57.297 57.345 0.076 0.000 1.204 33 W CB 0.428 29.916 29.460 0.047 0.000 1.167 33 W HN 0.009 nan 8.180 nan 0.000 0.553 34 I N 4.997 125.650 120.570 0.139 0.000 2.339 34 I HA 0.147 4.317 4.170 0.000 0.000 0.290 34 I C 0.146 176.207 176.117 -0.093 0.000 0.994 34 I CA -1.209 60.087 61.300 -0.007 0.000 1.191 34 I CB 0.492 38.460 38.000 -0.053 0.000 1.343 34 I HN 0.351 nan 8.210 nan 0.000 0.458 35 H N 4.540 123.650 119.070 0.066 0.000 2.472 35 H HA 0.269 4.825 4.556 0.000 0.000 0.335 35 H C -1.111 174.127 175.328 -0.149 0.000 1.136 35 H CA -0.245 55.865 56.048 0.103 0.000 1.264 35 H CB 1.339 31.200 29.762 0.164 0.000 1.486 35 H HN 0.475 nan 8.280 nan 0.000 0.517 36 W N 1.805 123.198 121.300 0.155 0.000 2.429 36 W HA 0.433 5.093 4.660 0.000 0.000 0.314 36 W C -0.657 175.907 176.519 0.075 0.000 1.062 36 W CA -0.460 56.966 57.345 0.134 0.000 1.211 36 W CB 1.292 30.842 29.460 0.150 0.000 1.305 36 W HN 0.141 nan 8.180 nan 0.000 0.476 37 V N 5.021 125.165 119.914 0.384 0.000 2.531 37 V HA 0.537 4.657 4.120 0.000 0.000 0.301 37 V C -0.025 176.268 176.094 0.332 0.000 1.034 37 V CA -1.253 61.243 62.300 0.326 0.000 0.865 37 V CB 1.358 33.408 31.823 0.377 0.000 0.995 37 V HN 0.581 nan 8.190 nan 0.000 0.424 38 R N 3.695 124.262 120.500 0.112 0.000 2.787 38 R HA 0.827 5.167 4.340 0.000 0.000 0.271 38 R C -0.899 175.391 176.300 -0.016 0.000 0.993 38 R CA -0.853 55.144 56.100 -0.171 0.000 0.993 38 R CB 2.173 32.002 30.300 -0.784 0.000 1.155 38 R HN 0.672 nan 8.270 nan 0.000 0.486 39 Q N 1.906 121.673 119.800 -0.056 0.000 2.350 39 Q HA 0.441 4.781 4.340 0.000 0.000 0.255 39 Q C -1.607 174.387 176.000 -0.010 0.000 0.951 39 Q CA -0.509 55.316 55.803 0.037 0.000 0.751 39 Q CB 2.068 30.905 28.738 0.164 0.000 1.296 39 Q HN 0.858 nan 8.270 nan 0.000 0.453 40 A N 4.553 127.372 122.820 -0.001 0.000 2.332 40 A HA 0.581 4.901 4.320 0.000 0.000 0.258 40 A C -2.301 175.305 177.584 0.037 0.000 1.087 40 A CA -1.268 50.779 52.037 0.016 0.000 0.802 40 A CB -0.125 18.892 19.000 0.028 0.000 1.042 40 A HN 0.631 nan 8.150 nan 0.000 0.489 41 P HA 0.181 nan 4.420 nan 0.000 0.258 41 P C 0.997 178.329 177.300 0.052 0.000 1.187 41 P CA 2.029 65.162 63.100 0.055 0.000 0.767 41 P CB 0.289 32.032 31.700 0.071 0.000 0.770 42 G N 2.008 110.837 108.800 0.048 0.000 2.184 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 42 G C 0.388 175.310 174.900 0.037 0.000 0.975 42 G CA 0.137 45.263 45.100 0.043 0.000 0.642 42 G HN 0.486 nan 8.290 nan 0.000 0.536 43 K N 0.516 120.940 120.400 0.039 0.000 2.419 43 K HA 0.675 4.995 4.320 0.000 0.000 0.246 43 K C 1.173 177.795 176.600 0.037 0.000 1.037 43 K CA -0.020 56.289 56.287 0.036 0.000 0.982 43 K CB 0.189 32.712 32.500 0.037 0.000 1.283 43 K HN 0.306 nan 8.250 nan 0.000 0.500 44 G N -0.016 108.806 108.800 0.037 0.000 2.510 44 G HA2 0.442 4.402 3.960 0.000 0.000 0.280 44 G HA3 0.442 4.402 3.960 0.000 0.000 0.280 44 G C -0.598 174.338 174.900 0.060 0.000 1.386 44 G CA -0.770 44.353 45.100 0.039 0.000 1.047 44 G HN 0.276 nan 8.290 nan 0.000 0.527 45 L N 0.625 121.891 121.223 0.071 0.000 2.260 45 L HA 0.341 4.681 4.340 0.000 0.000 0.289 45 L C 0.308 177.257 176.870 0.132 0.000 1.057 45 L CA -0.209 54.702 54.840 0.119 0.000 0.811 45 L CB 1.242 43.381 42.059 0.135 0.000 1.184 45 L HN 0.535 nan 8.230 nan 0.000 0.429 46 E N 3.639 123.921 120.200 0.137 0.000 2.133 46 E HA 0.088 4.438 4.350 0.000 0.000 0.274 46 E C -1.220 175.508 176.600 0.215 0.000 0.930 46 E CA -0.863 55.628 56.400 0.153 0.000 0.770 46 E CB 1.089 30.848 29.700 0.098 0.000 1.104 46 E HN 0.501 nan 8.360 nan 0.000 0.403 47 W N 5.583 126.923 121.300 0.066 0.000 2.253 47 W HA 0.164 4.824 4.660 0.000 0.000 0.322 47 W C -0.350 176.260 176.519 0.152 0.000 1.342 47 W CA -0.117 57.277 57.345 0.082 0.000 1.218 47 W CB 0.881 30.326 29.460 -0.024 0.000 1.205 47 W HN 0.373 nan 8.180 nan 0.000 0.551 48 V N 4.647 124.195 119.914 -0.611 0.000 2.854 48 V HA 0.487 4.607 4.120 0.000 0.000 0.236 48 V C 0.667 176.245 176.094 -0.860 0.000 1.157 48 V CA 0.787 62.819 62.300 -0.446 0.000 1.187 48 V CB -0.447 31.419 31.823 0.071 0.000 0.949 48 V HN 0.709 nan 8.190 nan 0.000 0.488 49 A N -0.957 121.313 122.820 -0.915 0.000 2.612 49 A HA 0.824 5.144 4.320 0.000 0.000 0.293 49 A C -0.551 177.054 177.584 0.034 0.000 1.075 49 A CA 0.129 51.864 52.037 -0.504 0.000 0.680 49 A CB 1.573 20.601 19.000 0.045 0.000 1.279 49 A HN 0.573 nan 8.150 nan 0.000 0.411 50 G N -0.313 108.748 108.800 0.436 0.000 2.667 50 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 50 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 50 G C -1.624 173.520 174.900 0.407 0.000 1.377 50 G CA -0.366 45.113 45.100 0.632 0.000 0.964 50 G HN 1.057 nan 8.290 nan 0.000 0.493 51 I N 1.514 122.208 120.570 0.206 0.000 2.418 51 I HA 0.382 4.552 4.170 0.000 0.000 0.287 51 I C 0.460 176.380 176.117 -0.329 0.000 1.008 51 I CA -0.438 60.851 61.300 -0.017 0.000 1.104 51 I CB 1.749 39.772 38.000 0.038 0.000 1.264 51 I HN 0.486 nan 8.210 nan 0.000 0.438 52 T N 8.427 122.587 114.554 -0.657 0.000 2.908 52 T HA 0.066 4.416 4.350 0.000 0.000 0.325 52 T C -2.373 172.078 174.700 -0.415 0.000 1.092 52 T CA -0.199 61.367 62.100 -0.891 0.000 1.125 52 T CB -0.032 68.548 68.868 -0.480 0.000 1.016 52 T HN 0.414 nan 8.240 nan 0.000 0.550 53 P HA 0.163 nan 4.420 nan 0.000 0.266 53 P C 0.549 177.798 177.300 -0.086 0.000 1.193 53 P CA 0.785 63.813 63.100 -0.121 0.000 0.770 53 P CB 0.127 31.774 31.700 -0.088 0.000 0.836 54 A N 2.546 125.344 122.820 -0.036 0.000 3.420 54 A HA -0.133 4.187 4.320 0.000 0.000 0.269 54 A C 1.432 179.000 177.584 -0.028 0.000 1.122 54 A CA 1.847 53.871 52.037 -0.022 0.000 1.023 54 A CB -2.540 16.451 19.000 -0.015 0.000 1.099 54 A HN 1.242 nan 8.150 nan 0.000 0.860 55 G N -2.797 105.973 108.800 -0.049 0.000 2.182 55 G HA2 0.100 4.060 3.960 0.000 0.000 0.248 55 G HA3 0.100 4.060 3.960 0.000 0.000 0.248 55 G C 1.690 176.555 174.900 -0.058 0.000 1.042 55 G CA 1.060 46.130 45.100 -0.049 0.000 0.775 55 G HN 2.161 nan 8.290 nan 0.000 0.501 56 G N -1.082 107.685 108.800 -0.055 0.000 2.408 56 G HA2 0.278 4.238 3.960 0.000 0.000 0.217 56 G HA3 0.278 4.238 3.960 0.000 0.000 0.217 56 G C 0.464 175.363 174.900 -0.002 0.000 1.150 56 G CA 1.292 46.388 45.100 -0.007 0.000 0.776 56 G HN 0.754 nan 8.290 nan 0.000 0.542 57 Y N -0.631 119.572 120.300 -0.162 0.000 2.581 57 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 57 Y C -0.539 175.193 175.900 -0.279 0.000 1.108 57 Y CA -0.753 57.211 58.100 -0.226 0.000 1.033 57 Y CB 2.134 40.463 38.460 -0.219 0.000 1.318 57 Y HN 0.117 nan 8.280 nan 0.000 0.459 58 T N -0.383 114.037 114.554 -0.224 0.000 2.907 58 T HA 0.772 5.122 4.350 0.000 0.000 0.292 58 T C -1.666 172.806 174.700 -0.381 0.000 1.043 58 T CA -0.744 61.233 62.100 -0.204 0.000 1.003 58 T CB 1.805 70.572 68.868 -0.169 0.000 1.084 58 T HN 0.405 nan 8.240 nan 0.000 0.483 59 Y N -0.246 120.020 120.300 -0.058 0.000 2.524 59 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 59 Y C -1.137 174.680 175.900 -0.139 0.000 1.005 59 Y CA -1.294 56.892 58.100 0.143 0.000 1.025 59 Y CB 2.093 40.854 38.460 0.501 0.000 1.275 59 Y HN 0.728 nan 8.280 nan 0.000 0.460 60 Y N 0.296 120.928 120.300 0.554 0.000 2.457 60 Y HA 0.687 5.237 4.550 0.000 0.000 0.343 60 Y C 0.071 176.164 175.900 0.320 0.000 0.994 60 Y CA -1.613 56.641 58.100 0.256 0.000 1.031 60 Y CB 1.768 40.316 38.460 0.148 0.000 1.246 60 Y HN 0.764 nan 8.280 nan 0.000 0.449 61 A N 1.625 124.611 122.820 0.276 0.000 2.531 61 A HA 0.041 4.361 4.320 0.000 0.000 0.236 61 A C 0.822 178.532 177.584 0.209 0.000 1.062 61 A CA -0.068 52.171 52.037 0.337 0.000 0.760 61 A CB 0.119 19.229 19.000 0.184 0.000 0.995 61 A HN 0.912 nan 8.150 nan 0.000 0.501 62 D N 1.387 121.902 120.400 0.192 0.000 2.149 62 D HA -0.181 4.459 4.640 0.000 0.000 0.194 62 D C 2.235 178.555 176.300 0.033 0.000 1.001 62 D CA 2.240 56.306 54.000 0.111 0.000 0.849 62 D CB -0.298 40.562 40.800 0.100 0.000 0.939 62 D HN 0.705 nan 8.370 nan 0.000 0.449 63 S N -0.866 114.841 115.700 0.011 0.000 2.547 63 S HA -0.036 4.434 4.470 0.000 0.000 0.235 63 S C 1.709 176.208 174.600 -0.169 0.000 0.980 63 S CA 0.321 58.490 58.200 -0.052 0.000 0.941 63 S CB 0.304 63.484 63.200 -0.032 0.000 0.763 63 S HN 0.129 nan 8.310 nan 0.000 0.532 64 V N -0.114 119.672 119.914 -0.212 0.000 3.485 64 V HA 0.296 4.416 4.120 0.000 0.000 0.280 64 V C 0.563 176.455 176.094 -0.337 0.000 1.495 64 V CA -0.320 61.681 62.300 -0.497 0.000 1.018 64 V CB 0.330 31.774 31.823 -0.632 0.000 0.818 64 V HN 0.302 nan 8.190 nan 0.000 0.436 65 K N 0.739 121.058 120.400 -0.135 0.000 2.451 65 K HA 0.311 4.631 4.320 0.000 0.000 0.280 65 K C 1.212 177.725 176.600 -0.145 0.000 1.020 65 K CA 1.150 57.370 56.287 -0.111 0.000 1.008 65 K CB 0.388 32.911 32.500 0.039 0.000 0.917 65 K HN 0.447 nan 8.250 nan 0.000 0.478 66 G N 3.482 112.159 108.800 -0.205 0.000 2.176 66 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 66 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 66 G C 0.804 175.644 174.900 -0.099 0.000 0.979 66 G CA 0.361 45.382 45.100 -0.131 0.000 0.641 66 G HN 0.723 nan 8.290 nan 0.000 0.530 67 R N -1.689 118.751 120.500 -0.099 0.000 2.383 67 R HA 0.367 4.707 4.340 0.000 0.000 0.205 67 R C -0.103 176.367 176.300 0.282 0.000 0.875 67 R CA 0.173 56.298 56.100 0.042 0.000 1.039 67 R CB 0.488 30.780 30.300 -0.014 0.000 1.267 67 R HN 0.231 nan 8.270 nan 0.000 0.635 68 F N 0.602 120.418 119.950 -0.224 0.000 2.522 68 F HA 0.420 4.947 4.527 0.000 0.000 0.324 68 F C 0.101 175.731 175.800 -0.283 0.000 1.077 68 F CA -1.010 56.872 58.000 -0.197 0.000 0.944 68 F CB 2.050 40.990 39.000 -0.100 0.000 1.175 68 F HN -0.311 nan 8.300 nan 0.000 0.468 69 T N 4.041 118.617 114.554 0.038 0.000 2.812 69 T HA 0.529 4.879 4.350 0.000 0.000 0.282 69 T C -0.578 174.263 174.700 0.235 0.000 0.990 69 T CA -0.417 61.757 62.100 0.124 0.000 0.960 69 T CB 1.663 70.552 68.868 0.034 0.000 0.948 69 T HN 0.507 nan 8.240 nan 0.000 0.438 70 I N 2.441 123.276 120.570 0.441 0.000 2.392 70 I HA 0.716 4.886 4.170 0.000 0.000 0.295 70 I C -0.102 176.158 176.117 0.238 0.000 0.985 70 I CA 0.211 61.693 61.300 0.302 0.000 1.221 70 I CB 1.151 39.337 38.000 0.310 0.000 1.366 70 I HN 0.673 nan 8.210 nan 0.000 0.467 71 S N 4.664 120.512 115.700 0.247 0.000 2.757 71 S HA 0.963 5.433 4.470 0.000 0.000 0.285 71 S C -1.559 173.194 174.600 0.255 0.000 1.196 71 S CA -0.018 58.308 58.200 0.211 0.000 0.856 71 S CB 1.623 64.931 63.200 0.180 0.000 1.212 71 S HN 0.987 nan 8.310 nan 0.000 0.516 72 A N 0.875 123.838 122.820 0.237 0.000 2.601 72 A HA 0.655 4.975 4.320 0.000 0.000 0.291 72 A C -2.263 175.465 177.584 0.240 0.000 1.075 72 A CA -0.429 51.730 52.037 0.203 0.000 0.671 72 A CB 1.614 20.651 19.000 0.062 0.000 1.277 72 A HN 0.641 nan 8.150 nan 0.000 0.417 73 D N 0.720 121.260 120.400 0.234 0.000 2.481 73 D HA 0.407 5.047 4.640 0.000 0.000 0.246 73 D C 1.196 177.539 176.300 0.072 0.000 1.109 73 D CA 0.423 54.538 54.000 0.190 0.000 0.845 73 D CB 1.710 42.697 40.800 0.312 0.000 1.160 73 D HN 0.564 nan 8.370 nan 0.000 0.534 74 T N 0.155 114.733 114.554 0.040 0.000 2.904 74 T HA -0.154 4.196 4.350 0.000 0.000 0.267 74 T C 1.865 176.564 174.700 -0.003 0.000 1.059 74 T CA 1.305 63.407 62.100 0.004 0.000 1.137 74 T CB -0.223 68.647 68.868 0.003 0.000 0.879 74 T HN 0.321 nan 8.240 nan 0.000 0.467 75 S N 1.919 117.628 115.700 0.014 0.000 2.442 75 S HA -0.042 4.428 4.470 0.000 0.000 0.236 75 S C 1.727 176.330 174.600 0.006 0.000 1.007 75 S CA 0.592 58.798 58.200 0.009 0.000 0.965 75 S CB -0.447 62.763 63.200 0.016 0.000 0.773 75 S HN 0.634 nan 8.310 nan 0.000 0.504 76 K N 0.606 121.015 120.400 0.016 0.000 2.373 76 K HA 0.261 4.581 4.320 0.000 0.000 0.202 76 K C 0.177 176.749 176.600 -0.046 0.000 1.025 76 K CA 0.088 56.379 56.287 0.007 0.000 1.115 76 K CB 0.002 32.539 32.500 0.063 0.000 0.858 76 K HN 0.331 nan 8.250 nan 0.000 0.525 77 N N 1.888 120.548 118.700 -0.067 0.000 2.716 77 N HA -0.154 4.586 4.740 0.000 0.000 0.250 77 N C -1.609 173.794 175.510 -0.179 0.000 1.033 77 N CA 1.031 54.001 53.050 -0.133 0.000 0.727 77 N CB -0.876 37.515 38.487 -0.160 0.000 0.950 77 N HN 0.089 nan 8.380 nan 0.000 0.541 78 T N -0.346 114.098 114.554 -0.184 0.000 2.886 78 T HA 0.783 5.133 4.350 0.000 0.000 0.292 78 T C -0.293 174.126 174.700 -0.467 0.000 1.012 78 T CA -0.015 61.894 62.100 -0.318 0.000 0.982 78 T CB 1.778 70.439 68.868 -0.346 0.000 1.018 78 T HN 0.389 nan 8.240 nan 0.000 0.451 79 A N 2.432 125.006 122.820 -0.410 0.000 2.306 79 A HA 0.883 5.203 4.320 0.000 0.000 0.330 79 A C -1.556 175.878 177.584 -0.250 0.000 1.146 79 A CA -0.556 51.337 52.037 -0.239 0.000 0.827 79 A CB 0.602 19.584 19.000 -0.030 0.000 1.178 79 A HN 0.783 nan 8.150 nan 0.000 0.490 80 Y N -0.426 120.060 120.300 0.310 0.000 2.576 80 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 80 Y C -0.534 175.418 175.900 0.086 0.000 1.018 80 Y CA -0.938 57.288 58.100 0.209 0.000 1.050 80 Y CB 2.201 40.692 38.460 0.052 0.000 1.280 80 Y HN 0.554 nan 8.280 nan 0.000 0.474 81 L N 2.687 123.788 121.223 -0.202 0.000 2.427 81 L HA 0.486 4.826 4.340 0.000 0.000 0.264 81 L C -1.058 175.510 176.870 -0.503 0.000 0.989 81 L CA -0.627 53.869 54.840 -0.575 0.000 0.865 81 L CB 1.306 42.454 42.059 -1.518 0.000 1.209 81 L HN 0.668 nan 8.230 nan 0.000 0.430 82 Q N 4.760 124.372 119.800 -0.312 0.000 2.295 82 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 82 Q C -1.279 174.433 176.000 -0.480 0.000 0.976 82 Q CA 0.457 56.067 55.803 -0.323 0.000 0.923 82 Q CB 1.001 29.628 28.738 -0.185 0.000 1.185 82 Q HN 0.709 nan 8.270 nan 0.000 0.410 83 M N 4.400 123.629 119.600 -0.618 0.000 2.114 83 M HA 0.449 4.929 4.480 0.000 0.000 0.332 83 M C -0.746 175.361 176.300 -0.322 0.000 1.014 83 M CA -0.482 54.303 55.300 -0.858 0.000 0.956 83 M CB 1.330 33.231 32.600 -1.165 0.000 1.551 83 M HN 0.565 nan 8.290 nan 0.000 0.427 84 N N 0.549 119.202 118.700 -0.078 0.000 2.459 84 N HA 0.348 5.088 4.740 0.000 0.000 0.288 84 N C -0.186 175.377 175.510 0.088 0.000 1.186 84 N CA -0.406 52.642 53.050 -0.003 0.000 0.917 84 N CB 1.760 40.243 38.487 -0.006 0.000 1.219 84 N HN 0.641 nan 8.380 nan 0.000 0.525 85 S N -0.037 115.689 115.700 0.045 0.000 3.559 85 S HA -0.173 4.297 4.470 0.000 0.000 0.369 85 S C 0.115 174.769 174.600 0.090 0.000 0.987 85 S CA 0.102 58.334 58.200 0.053 0.000 1.187 85 S CB -1.439 61.786 63.200 0.042 0.000 0.914 85 S HN 0.339 nan 8.310 nan 0.000 0.480 86 L N 1.077 122.353 121.223 0.089 0.000 2.485 86 L HA 0.238 4.578 4.340 0.000 0.000 0.275 86 L C 1.058 177.982 176.870 0.090 0.000 1.207 86 L CA 0.510 55.421 54.840 0.118 0.000 0.855 86 L CB 0.360 42.461 42.059 0.070 0.000 1.114 86 L HN 0.327 nan 8.230 nan 0.000 0.485 87 R N 1.663 122.224 120.500 0.103 0.000 2.828 87 R HA 0.527 4.867 4.340 0.000 0.000 0.264 87 R C 0.883 177.237 176.300 0.091 0.000 1.022 87 R CA -0.307 55.840 56.100 0.078 0.000 1.021 87 R CB 1.029 31.365 30.300 0.060 0.000 1.163 87 R HN 0.685 nan 8.270 nan 0.000 0.494 88 A N 1.382 124.249 122.820 0.078 0.000 1.927 88 A HA -0.257 4.063 4.320 0.000 0.000 0.220 88 A C 1.708 179.350 177.584 0.097 0.000 1.185 88 A CA 2.138 54.228 52.037 0.088 0.000 0.639 88 A CB -0.767 18.277 19.000 0.072 0.000 0.820 88 A HN 0.906 nan 8.150 nan 0.000 0.451 89 E N -0.588 119.662 120.200 0.083 0.000 2.472 89 E HA -0.174 4.176 4.350 0.000 0.000 0.200 89 E C 0.262 176.928 176.600 0.109 0.000 1.046 89 E CA 1.059 57.508 56.400 0.081 0.000 0.871 89 E CB -0.358 29.377 29.700 0.057 0.000 0.806 89 E HN 0.557 nan 8.360 nan 0.000 0.533 90 D N 1.474 121.965 120.400 0.151 0.000 2.355 90 D HA -0.021 4.619 4.640 0.000 0.000 0.218 90 D C 0.034 176.505 176.300 0.285 0.000 1.004 90 D CA 0.494 54.645 54.000 0.252 0.000 0.880 90 D CB 0.050 41.037 40.800 0.312 0.000 0.911 90 D HN 0.057 nan 8.370 nan 0.000 0.528 91 T N 1.702 116.372 114.554 0.192 0.000 2.758 91 T HA 0.362 4.712 4.350 0.000 0.000 0.281 91 T C 0.215 175.003 174.700 0.146 0.000 0.963 91 T CA 0.101 62.306 62.100 0.176 0.000 1.201 91 T CB 0.426 69.376 68.868 0.138 0.000 0.906 91 T HN 0.132 nan 8.240 nan 0.000 0.528 92 A N 3.328 126.252 122.820 0.174 0.000 2.567 92 A HA 0.607 4.927 4.320 0.000 0.000 0.291 92 A C -0.889 176.728 177.584 0.054 0.000 1.048 92 A CA -0.831 51.221 52.037 0.026 0.000 0.661 92 A CB 0.926 19.810 19.000 -0.193 0.000 1.288 92 A HN 0.522 nan 8.150 nan 0.000 0.424 93 V N 1.294 121.175 119.914 -0.055 0.000 2.488 93 V HA 0.341 4.461 4.120 0.000 0.000 0.277 93 V C -0.990 174.973 176.094 -0.218 0.000 1.046 93 V CA 0.215 62.456 62.300 -0.098 0.000 0.986 93 V CB 0.283 31.987 31.823 -0.198 0.000 0.989 93 V HN 0.639 nan 8.190 nan 0.000 0.475 94 Y N 4.546 124.767 120.300 -0.131 0.000 2.331 94 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 94 Y C -0.171 175.758 175.900 0.047 0.000 0.976 94 Y CA -0.550 57.585 58.100 0.059 0.000 1.137 94 Y CB 1.071 39.625 38.460 0.157 0.000 1.172 94 Y HN 0.528 nan 8.280 nan 0.000 0.478 95 Y N 1.934 122.510 120.300 0.460 0.000 2.420 95 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 95 Y C 0.273 176.266 175.900 0.156 0.000 1.094 95 Y CA -1.122 57.197 58.100 0.364 0.000 1.126 95 Y CB 1.277 40.024 38.460 0.479 0.000 1.217 95 Y HN 0.673 nan 8.280 nan 0.000 0.462 96 c N 0.803 119.374 118.600 -0.048 0.000 2.391 96 c HA 1.007 5.577 4.570 0.000 0.000 0.339 96 c C -0.149 173.754 174.090 -0.312 0.000 1.205 96 c CA -0.714 55.285 56.329 -0.550 0.000 1.937 96 c CB 0.165 41.952 42.510 -1.205 0.000 2.341 96 c HN 0.984 nan 8.230 nan 0.000 0.516 97 A N 3.067 125.630 122.820 -0.429 0.000 2.498 97 A HA 0.923 5.243 4.320 0.000 0.000 0.298 97 A C -0.404 177.026 177.584 -0.256 0.000 1.075 97 A CA -0.889 50.820 52.037 -0.546 0.000 0.714 97 A CB 1.170 19.430 19.000 -1.233 0.000 1.299 97 A HN 1.170 nan 8.150 nan 0.000 0.407 98 R N 0.094 120.478 120.500 -0.195 0.000 2.536 98 R HA 0.835 5.175 4.340 0.000 0.000 0.279 98 R C -1.353 175.021 176.300 0.124 0.000 1.001 98 R CA -0.286 55.787 56.100 -0.045 0.000 1.027 98 R CB 1.088 31.203 30.300 -0.308 0.000 1.096 98 R HN 0.810 nan 8.270 nan 0.000 0.502 99 F N 1.684 121.722 119.950 0.148 0.000 2.665 99 F HA 0.596 5.123 4.527 0.000 0.000 0.308 99 F C -1.967 173.971 175.800 0.229 0.000 1.112 99 F CA -0.701 57.365 58.000 0.109 0.000 0.972 99 F CB 2.122 41.110 39.000 -0.021 0.000 1.295 99 F HN 0.426 nan 8.300 nan 0.000 0.440 100 V N 5.172 124.558 119.914 -0.879 0.000 3.120 100 V HA 0.311 4.431 4.120 0.000 0.000 0.303 100 V C -0.561 174.901 176.094 -1.053 0.000 1.238 100 V CA -0.496 61.449 62.300 -0.592 0.000 1.008 100 V CB 2.259 33.952 31.823 -0.217 0.000 1.064 100 V HN 0.767 nan 8.190 nan 0.000 0.434 101 F N 2.679 122.283 119.950 -0.578 0.000 2.661 101 F HA 0.282 4.809 4.527 0.000 0.000 0.298 101 F C 0.936 176.681 175.800 -0.092 0.000 1.137 101 F CA 0.414 58.200 58.000 -0.356 0.000 1.454 101 F CB -0.111 38.760 39.000 -0.216 0.000 1.103 101 F HN 0.321 nan 8.300 nan 0.000 0.577 102 F N 0.338 120.350 119.950 0.103 0.000 2.490 102 F HA 0.154 4.681 4.527 0.000 0.000 0.336 102 F C 0.701 176.568 175.800 0.112 0.000 1.178 102 F CA -1.169 56.896 58.000 0.109 0.000 1.301 102 F CB 0.248 39.260 39.000 0.020 0.000 1.175 102 F HN -0.381 nan 8.300 nan 0.000 0.593 103 L N 3.321 124.724 121.223 0.300 0.000 2.559 103 L HA -0.027 4.313 4.340 0.000 0.000 0.282 103 L C -1.300 175.557 176.870 -0.022 0.000 1.232 103 L CA -1.002 53.841 54.840 0.005 0.000 0.885 103 L CB -0.030 42.016 42.059 -0.021 0.000 1.131 103 L HN 0.470 nan 8.230 nan 0.000 0.498 104 P HA 0.017 nan 4.420 nan 0.000 0.258 104 P C -0.441 176.511 177.300 -0.579 0.000 1.416 104 P CA -0.398 62.487 63.100 -0.359 0.000 0.927 104 P CB -0.211 31.359 31.700 -0.218 0.000 1.444 105 Y N -1.622 118.606 120.300 -0.121 0.000 2.953 105 Y HA -0.056 4.494 4.550 0.000 0.000 0.216 105 Y C -0.157 175.752 175.900 0.015 0.000 1.125 105 Y CA -0.336 57.599 58.100 -0.276 0.000 0.882 105 Y CB -2.651 35.705 38.460 -0.173 0.000 1.148 105 Y HN 0.348 nan 8.280 nan 0.000 0.479 106 A N 1.751 124.620 122.820 0.081 0.000 2.583 106 A HA 0.846 5.166 4.320 0.000 0.000 0.289 106 A C -0.429 177.272 177.584 0.195 0.000 1.151 106 A CA -1.353 50.798 52.037 0.190 0.000 0.695 106 A CB 1.058 20.093 19.000 0.058 0.000 1.290 106 A HN 0.401 nan 8.150 nan 0.000 0.419 107 M N 2.312 122.009 119.600 0.162 0.000 2.319 107 M HA 0.179 4.659 4.480 0.000 0.000 0.343 107 M C -0.104 176.256 176.300 0.100 0.000 1.364 107 M CA -0.374 54.944 55.300 0.031 0.000 1.292 107 M CB 0.268 32.718 32.600 -0.250 0.000 1.432 107 M HN 0.782 nan 8.290 nan 0.000 0.448 108 D N 1.107 121.511 120.400 0.006 0.000 2.271 108 D HA -0.068 4.572 4.640 0.000 0.000 0.206 108 D C -0.335 175.777 176.300 -0.315 0.000 0.967 108 D CA 1.065 54.999 54.000 -0.109 0.000 0.867 108 D CB -0.008 40.715 40.800 -0.128 0.000 0.960 108 D HN 0.362 nan 8.370 nan 0.000 0.509 109 Y N -0.883 119.391 120.300 -0.043 0.000 2.350 109 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 109 Y C -0.748 175.141 175.900 -0.018 0.000 0.961 109 Y CA -1.194 56.899 58.100 -0.011 0.000 1.100 109 Y CB 1.352 39.699 38.460 -0.188 0.000 1.179 109 Y HN -0.218 nan 8.280 nan 0.000 0.454 110 W N 0.942 122.266 121.300 0.040 0.000 2.799 110 W HA 0.714 5.374 4.660 0.000 0.000 0.349 110 W C 0.384 176.949 176.519 0.078 0.000 1.100 110 W CA -1.221 56.139 57.345 0.024 0.000 1.174 110 W CB 1.167 30.585 29.460 -0.070 0.000 1.427 110 W HN 0.668 nan 8.180 nan 0.000 0.547 111 G N 0.376 109.379 108.800 0.339 0.000 2.616 111 G HA2 0.319 4.279 3.960 0.000 0.000 0.268 111 G HA3 0.319 4.279 3.960 0.000 0.000 0.268 111 G C 0.114 175.253 174.900 0.398 0.000 1.213 111 G CA -0.381 44.893 45.100 0.290 0.000 0.926 111 G HN 0.501 nan 8.290 nan 0.000 0.523 112 Q N -0.767 119.212 119.800 0.299 0.000 2.389 112 Q HA 0.398 4.738 4.340 0.000 0.000 0.204 112 Q C 1.064 177.263 176.000 0.332 0.000 0.944 112 Q CA 0.355 56.333 55.803 0.291 0.000 0.908 112 Q CB -0.041 28.797 28.738 0.167 0.000 1.002 112 Q HN 1.477 nan 8.270 nan 0.000 0.493 113 G N 0.058 108.988 108.800 0.217 0.000 2.784 113 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 113 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 113 G C -0.585 174.310 174.900 -0.008 0.000 1.156 113 G CA -0.538 44.485 45.100 -0.129 0.000 0.757 113 G HN 0.303 nan 8.290 nan 0.000 0.642 114 T N 0.208 114.776 114.554 0.022 0.000 2.863 114 T HA 0.690 5.040 4.350 0.000 0.000 0.285 114 T C 0.170 174.895 174.700 0.041 0.000 1.009 114 T CA -0.772 61.352 62.100 0.040 0.000 0.989 114 T CB 2.400 71.306 68.868 0.063 0.000 1.004 114 T HN 0.793 nan 8.240 nan 0.000 0.455 115 L N 2.720 123.952 121.223 0.015 0.000 2.313 115 L HA 0.460 4.800 4.340 0.000 0.000 0.282 115 L C -0.620 176.270 176.870 0.033 0.000 1.092 115 L CA -0.350 54.507 54.840 0.027 0.000 0.831 115 L CB 0.695 42.745 42.059 -0.015 0.000 1.159 115 L HN 0.520 nan 8.230 nan 0.000 0.442 116 V N 3.292 123.270 119.914 0.106 0.000 2.398 116 V HA 0.448 4.568 4.120 0.000 0.000 0.286 116 V C 0.163 176.308 176.094 0.086 0.000 1.026 116 V CA -0.451 61.881 62.300 0.053 0.000 0.868 116 V CB 1.644 33.462 31.823 -0.009 0.000 0.982 116 V HN 0.780 nan 8.190 nan 0.000 0.443 117 T N 4.406 118.983 114.554 0.037 0.000 2.890 117 T HA 0.573 4.923 4.350 0.000 0.000 0.295 117 T C -0.948 173.804 174.700 0.086 0.000 0.993 117 T CA -0.462 61.676 62.100 0.063 0.000 0.979 117 T CB 1.238 70.109 68.868 0.005 0.000 0.967 117 T HN 0.315 nan 8.240 nan 0.000 0.441 118 V N 4.683 124.666 119.914 0.116 0.000 2.333 118 V HA 0.749 4.869 4.120 0.000 0.000 0.274 118 V C 0.355 176.534 176.094 0.142 0.000 1.028 118 V CA -0.516 61.850 62.300 0.110 0.000 0.851 118 V CB 0.514 32.397 31.823 0.099 0.000 1.000 118 V HN 0.998 nan 8.190 nan 0.000 0.456 119 S N 2.744 118.539 115.700 0.159 0.000 2.565 119 S HA 0.450 4.920 4.470 0.000 0.000 0.269 119 S C 0.709 175.384 174.600 0.125 0.000 1.153 119 S CA 0.169 58.475 58.200 0.177 0.000 0.835 119 S CB 2.239 65.654 63.200 0.359 0.000 1.122 119 S HN 0.922 nan 8.310 nan 0.000 0.462 120 S N 1.749 117.486 115.700 0.062 0.000 2.535 120 S HA 0.474 4.944 4.470 0.000 0.000 0.214 120 S C 0.828 175.429 174.600 0.000 0.000 0.980 120 S CA 0.307 58.526 58.200 0.031 0.000 0.907 120 S CB -0.174 63.031 63.200 0.008 0.000 0.790 120 S HN 1.139 nan 8.310 nan 0.000 0.510 121 A N 2.228 125.013 122.820 -0.059 0.000 2.425 121 A HA 0.615 4.935 4.320 0.000 0.000 0.242 121 A C 0.667 178.257 177.584 0.009 0.000 1.077 121 A CA -0.224 51.711 52.037 -0.170 0.000 0.781 121 A CB 0.183 18.826 19.000 -0.595 0.000 1.020 121 A HN 0.627 nan 8.150 nan 0.000 0.494 122 S N 0.333 116.045 115.700 0.020 0.000 2.730 122 S HA 0.561 5.031 4.470 0.000 0.000 0.284 122 S C 0.135 174.887 174.600 0.254 0.000 1.153 122 S CA -0.587 57.690 58.200 0.129 0.000 0.995 122 S CB 0.754 63.997 63.200 0.072 0.000 1.058 122 S HN 0.684 nan 8.310 nan 0.000 0.552 123 T N 2.134 116.830 114.554 0.237 0.000 2.834 123 T HA 0.288 4.638 4.350 0.000 0.000 0.298 123 T C -0.144 174.706 174.700 0.251 0.000 0.966 123 T CA 0.020 62.288 62.100 0.280 0.000 1.141 123 T CB -0.020 68.956 68.868 0.180 0.000 0.905 123 T HN 0.432 nan 8.240 nan 0.000 0.535 124 K N 2.064 122.660 120.400 0.326 0.000 2.471 124 K HA 0.497 4.817 4.320 0.000 0.000 0.252 124 K C 0.159 176.910 176.600 0.251 0.000 0.938 124 K CA -0.615 55.814 56.287 0.238 0.000 0.796 124 K CB 1.745 34.356 32.500 0.186 0.000 1.161 124 K HN 0.781 nan 8.250 nan 0.000 0.425 125 G N 3.992 112.911 108.800 0.197 0.000 2.503 125 G HA2 0.325 4.285 3.960 0.000 0.000 0.257 125 G HA3 0.325 4.285 3.960 0.000 0.000 0.257 125 G C -2.435 172.477 174.900 0.020 0.000 1.214 125 G CA -0.854 44.331 45.100 0.141 0.000 0.839 125 G HN 0.343 nan 8.290 nan 0.000 0.559 126 P HA 0.308 nan 4.420 nan 0.000 0.278 126 P C -0.378 176.868 177.300 -0.089 0.000 1.266 126 P CA -0.480 62.595 63.100 -0.042 0.000 0.807 126 P CB 1.586 33.198 31.700 -0.147 0.000 1.094 127 S N -0.446 115.178 115.700 -0.126 0.000 2.565 127 S HA 0.472 4.942 4.470 0.000 0.000 0.290 127 S C -0.475 173.777 174.600 -0.579 0.000 1.150 127 S CA -0.580 57.410 58.200 -0.351 0.000 1.058 127 S CB 0.640 63.637 63.200 -0.338 0.000 1.032 127 S HN 0.177 nan 8.310 nan 0.000 0.510 128 V N 4.413 123.893 119.914 -0.724 0.000 2.407 128 V HA 0.541 4.661 4.120 0.000 0.000 0.291 128 V C -1.340 174.364 176.094 -0.650 0.000 1.018 128 V CA -0.542 61.424 62.300 -0.556 0.000 0.842 128 V CB 0.729 32.385 31.823 -0.279 0.000 0.996 128 V HN 0.734 nan 8.190 nan 0.000 0.426 129 F N 6.006 125.971 119.950 0.025 0.000 2.508 129 F HA 0.671 5.198 4.527 0.000 0.000 0.325 129 F C -2.190 173.640 175.800 0.050 0.000 1.090 129 F CA -3.046 54.974 58.000 0.034 0.000 0.945 129 F CB 1.798 40.820 39.000 0.036 0.000 1.156 129 F HN 0.266 nan 8.300 nan 0.000 0.463 130 P HA 0.226 nan 4.420 nan 0.000 0.275 130 P C -0.875 176.537 177.300 0.187 0.000 1.227 130 P CA -0.158 63.055 63.100 0.188 0.000 0.781 130 P CB 1.196 32.992 31.700 0.160 0.000 0.906 131 L N 2.252 123.588 121.223 0.187 0.000 2.321 131 L HA 0.446 4.786 4.340 0.000 0.000 0.272 131 L C 0.811 177.757 176.870 0.127 0.000 1.050 131 L CA -0.783 54.145 54.840 0.146 0.000 0.893 131 L CB 0.636 42.784 42.059 0.148 0.000 1.272 131 L HN 0.367 nan 8.230 nan 0.000 0.435 132 A N 5.513 128.394 122.820 0.103 0.000 2.401 132 A HA 0.582 4.902 4.320 0.000 0.000 0.259 132 A C -2.056 175.567 177.584 0.065 0.000 1.103 132 A CA -1.067 51.025 52.037 0.091 0.000 0.789 132 A CB -0.254 18.794 19.000 0.081 0.000 1.035 132 A HN 0.415 nan 8.150 nan 0.000 0.491 133 P HA 0.169 nan 4.420 nan 0.000 0.269 133 P C -0.066 177.256 177.300 0.036 0.000 1.209 133 P CA 0.132 63.255 63.100 0.037 0.000 0.776 133 P CB 1.016 32.738 31.700 0.038 0.000 0.876 134 S N 1.152 116.868 115.700 0.025 0.000 2.726 134 S HA 0.640 5.110 4.470 0.000 0.000 0.308 134 S C -0.020 174.591 174.600 0.019 0.000 1.115 134 S CA -0.278 57.936 58.200 0.023 0.000 0.965 134 S CB 1.056 64.267 63.200 0.018 0.000 1.145 134 S HN 0.585 nan 8.310 nan 0.000 0.532 142 T N -0.503 114.046 114.554 -0.009 0.000 2.909 142 T HA 0.819 5.169 4.350 0.000 0.000 0.299 142 T C -0.466 174.221 174.700 -0.022 0.000 1.073 142 T CA 0.103 62.193 62.100 -0.018 0.000 0.999 142 T CB 2.338 71.190 68.868 -0.025 0.000 1.098 142 T HN 1.244 nan 8.240 nan 0.000 0.477 143 A N 1.199 123.998 122.820 -0.034 0.000 2.330 143 A HA 0.994 5.314 4.320 0.000 0.000 0.329 143 A C -0.142 177.399 177.584 -0.071 0.000 1.135 143 A CA -0.888 51.127 52.037 -0.037 0.000 0.817 143 A CB 1.046 20.032 19.000 -0.022 0.000 1.269 143 A HN 1.472 nan 8.150 nan 0.000 0.469 144 A N 0.305 123.091 122.820 -0.057 0.000 2.355 144 A HA 0.828 5.148 4.320 0.000 0.000 0.324 144 A C -0.578 176.963 177.584 -0.072 0.000 1.117 144 A CA -0.400 51.592 52.037 -0.074 0.000 0.785 144 A CB 0.585 19.569 19.000 -0.026 0.000 1.254 144 A HN 1.951 nan 8.150 nan 0.000 0.453 145 L N -0.956 120.195 121.223 -0.119 0.000 2.630 145 L HA 1.079 5.419 4.340 0.000 0.000 0.258 145 L C 0.027 176.881 176.870 -0.027 0.000 1.072 145 L CA -0.120 54.686 54.840 -0.057 0.000 0.885 145 L CB 1.357 43.370 42.059 -0.077 0.000 1.502 145 L HN 1.415 nan 8.230 nan 0.000 0.406 146 G N -1.517 107.388 108.800 0.174 0.000 2.428 146 G HA2 0.535 4.495 3.960 0.000 0.000 0.305 146 G HA3 0.535 4.495 3.960 0.000 0.000 0.305 146 G C -2.081 173.108 174.900 0.482 0.000 1.260 146 G CA -0.201 45.149 45.100 0.416 0.000 0.853 146 G HN 0.799 nan 8.290 nan 0.000 0.480 147 c N -0.451 118.394 118.600 0.409 0.000 2.535 147 c HA 0.691 5.261 4.570 0.000 0.000 0.319 147 c C -0.636 173.563 174.090 0.182 0.000 1.171 147 c CA -0.583 55.873 56.329 0.211 0.000 1.394 147 c CB 0.801 43.327 42.510 0.027 0.000 1.990 147 c HN 0.785 nan 8.230 nan 0.000 0.466 148 L N 4.621 125.947 121.223 0.172 0.000 2.276 148 L HA 0.688 5.028 4.340 0.000 0.000 0.286 148 L C -0.517 176.416 176.870 0.106 0.000 1.061 148 L CA 0.227 55.175 54.840 0.180 0.000 0.807 148 L CB 1.205 43.421 42.059 0.262 0.000 1.177 148 L HN 0.504 nan 8.230 nan 0.000 0.429 149 V N 5.764 125.739 119.914 0.102 0.000 2.304 149 V HA 0.449 4.569 4.120 0.000 0.000 0.278 149 V C -0.107 176.086 176.094 0.166 0.000 1.018 149 V CA -0.715 61.609 62.300 0.041 0.000 0.814 149 V CB 0.950 32.758 31.823 -0.025 0.000 1.021 149 V HN 0.758 nan 8.190 nan 0.000 0.440 150 K N 3.308 123.792 120.400 0.141 0.000 2.270 150 K HA 0.516 4.836 4.320 0.000 0.000 0.255 150 K C -0.825 175.897 176.600 0.202 0.000 0.936 150 K CA -0.414 56.001 56.287 0.212 0.000 0.809 150 K CB 1.079 33.746 32.500 0.278 0.000 1.131 150 K HN 0.625 nan 8.250 nan 0.000 0.427 151 D N 2.805 123.313 120.400 0.180 0.000 3.026 151 D HA -0.199 4.441 4.640 0.000 0.000 0.248 151 D C -1.387 175.001 176.300 0.148 0.000 1.100 151 D CA 1.186 55.250 54.000 0.106 0.000 0.855 151 D CB -1.218 39.639 40.800 0.094 0.000 1.011 151 D HN 0.526 nan 8.370 nan 0.000 0.423 152 Y N -1.263 119.063 120.300 0.043 0.000 2.576 152 Y HA 0.825 5.375 4.550 0.000 0.000 0.346 152 Y C -1.335 174.708 175.900 0.239 0.000 1.018 152 Y CA -1.683 56.399 58.100 -0.030 0.000 1.050 152 Y CB 1.662 39.875 38.460 -0.413 0.000 1.280 152 Y HN -0.003 nan 8.280 nan 0.000 0.474 153 F N 3.264 123.334 119.950 0.201 0.000 2.635 153 F HA 0.672 5.199 4.527 0.000 0.000 0.314 153 F C -2.910 173.134 175.800 0.407 0.000 1.119 153 F CA -1.957 56.211 58.000 0.279 0.000 1.000 153 F CB 2.460 41.546 39.000 0.143 0.000 1.278 153 F HN 0.443 nan 8.300 nan 0.000 0.446 154 P HA 0.237 nan 4.420 nan 0.000 0.321 154 P C -0.917 176.388 177.300 0.008 0.000 1.304 154 P CA -0.226 62.453 63.100 -0.702 0.000 0.759 154 P CB 0.866 32.055 31.700 -0.853 0.000 1.385 155 E N -0.051 120.032 120.200 -0.194 0.000 2.409 155 E HA 0.203 4.553 4.350 0.000 0.000 0.257 155 E C -1.863 174.728 176.600 -0.015 0.000 1.150 155 E CA -0.748 55.613 56.400 -0.066 0.000 0.942 155 E CB -0.436 29.082 29.700 -0.303 0.000 0.979 155 E HN 0.413 nan 8.360 nan 0.000 0.447 156 P HA 0.362 nan 4.420 nan 0.000 0.291 156 P C -0.964 176.359 177.300 0.038 0.000 1.304 156 P CA -0.687 62.434 63.100 0.036 0.000 0.929 156 P CB 1.232 32.923 31.700 -0.015 0.000 1.317 157 V N -0.531 119.355 119.914 -0.047 0.000 2.769 157 V HA 0.542 4.662 4.120 0.000 0.000 0.312 157 V C 0.124 176.170 176.094 -0.081 0.000 1.058 157 V CA -0.217 61.990 62.300 -0.155 0.000 0.952 157 V CB 1.954 33.519 31.823 -0.430 0.000 1.019 157 V HN 0.571 nan 8.190 nan 0.000 0.445 158 T N 2.830 117.332 114.554 -0.087 0.000 2.829 158 T HA 0.693 5.043 4.350 0.000 0.000 0.280 158 T C -1.052 173.601 174.700 -0.079 0.000 0.999 158 T CA -0.276 61.788 62.100 -0.060 0.000 0.983 158 T CB 1.370 70.204 68.868 -0.056 0.000 0.968 158 T HN 0.415 nan 8.240 nan 0.000 0.446 159 V N 3.655 123.536 119.914 -0.055 0.000 2.569 159 V HA 0.691 4.811 4.120 0.000 0.000 0.301 159 V C -0.086 175.972 176.094 -0.059 0.000 1.044 159 V CA -0.951 61.292 62.300 -0.095 0.000 0.874 159 V CB 1.733 33.509 31.823 -0.078 0.000 1.002 159 V HN 0.999 nan 8.190 nan 0.000 0.424 160 S N 2.643 118.270 115.700 -0.122 0.000 2.677 160 S HA 0.856 5.326 4.470 0.000 0.000 0.304 160 S C -1.605 172.906 174.600 -0.147 0.000 1.108 160 S CA -0.740 57.441 58.200 -0.032 0.000 0.944 160 S CB 2.035 65.231 63.200 -0.007 0.000 1.127 160 S HN 0.556 nan 8.310 nan 0.000 0.511 161 W N 0.480 121.787 121.300 0.012 0.000 2.739 161 W HA 0.509 5.169 4.660 0.000 0.000 0.331 161 W C -0.428 176.120 176.519 0.049 0.000 1.049 161 W CA -0.175 57.190 57.345 0.034 0.000 1.234 161 W CB 0.933 30.409 29.460 0.028 0.000 1.404 161 W HN 0.895 nan 8.180 nan 0.000 0.477 162 N N 2.119 120.985 118.700 0.276 0.000 2.686 162 N HA -0.239 4.501 4.740 0.000 0.000 0.261 162 N C 0.132 175.703 175.510 0.102 0.000 1.001 162 N CA 1.566 54.721 53.050 0.176 0.000 0.764 162 N CB -1.223 37.390 38.487 0.211 0.000 0.898 162 N HN 0.483 nan 8.380 nan 0.000 0.544 163 S N -1.930 113.801 115.700 0.053 0.000 3.462 163 S HA -0.153 4.317 4.470 0.000 0.000 0.370 163 S C 1.554 176.180 174.600 0.042 0.000 1.028 163 S CA 1.749 59.965 58.200 0.027 0.000 1.119 163 S CB -1.583 61.627 63.200 0.015 0.000 0.906 163 S HN 1.506 nan 8.310 nan 0.000 0.471 164 G N -0.351 108.490 108.800 0.069 0.000 2.217 164 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 164 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 164 G C 0.898 175.841 174.900 0.072 0.000 0.990 164 G CA 0.802 45.942 45.100 0.067 0.000 0.627 164 G HN 1.702 nan 8.290 nan 0.000 0.522 165 A N -0.863 122.004 122.820 0.079 0.000 2.121 165 A HA 0.508 4.828 4.320 0.000 0.000 0.218 165 A C 1.184 178.819 177.584 0.085 0.000 1.154 165 A CA 1.728 53.807 52.037 0.071 0.000 0.679 165 A CB 0.027 19.066 19.000 0.065 0.000 0.795 165 A HN 1.304 nan 8.150 nan 0.000 0.458 166 L N 0.636 121.934 121.223 0.125 0.000 2.318 166 L HA 0.428 4.768 4.340 0.000 0.000 0.277 166 L C 0.920 177.839 176.870 0.081 0.000 1.008 166 L CA 0.596 55.501 54.840 0.109 0.000 0.846 166 L CB 1.440 43.594 42.059 0.158 0.000 1.220 166 L HN 0.257 nan 8.230 nan 0.000 0.423 167 T N -1.110 113.458 114.554 0.024 0.000 2.999 167 T HA 0.148 4.498 4.350 0.000 0.000 0.247 167 T C 0.867 175.527 174.700 -0.066 0.000 1.012 167 T CA 0.252 62.350 62.100 -0.003 0.000 1.048 167 T CB 0.010 68.878 68.868 0.001 0.000 1.020 167 T HN 0.440 nan 8.240 nan 0.000 0.478 168 S N 1.074 116.731 115.700 -0.072 0.000 2.488 168 S HA 0.457 4.927 4.470 0.000 0.000 0.278 168 S C 1.469 175.971 174.600 -0.163 0.000 1.259 168 S CA 0.469 58.608 58.200 -0.101 0.000 1.061 168 S CB -0.476 62.684 63.200 -0.066 0.000 0.910 168 S HN 1.162 nan 8.310 nan 0.000 0.491 169 G N 3.223 111.897 108.800 -0.211 0.000 2.148 169 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 169 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 169 G C 0.059 174.716 174.900 -0.405 0.000 0.981 169 G CA 0.104 45.039 45.100 -0.275 0.000 0.670 169 G HN 0.895 nan 8.290 nan 0.000 0.528 170 V N 1.995 121.664 119.914 -0.408 0.000 2.583 170 V HA 0.459 4.579 4.120 0.000 0.000 0.287 170 V C 0.280 176.083 176.094 -0.486 0.000 1.051 170 V CA -0.414 61.661 62.300 -0.374 0.000 1.010 170 V CB 1.322 33.034 31.823 -0.186 0.000 0.988 170 V HN 0.358 nan 8.190 nan 0.000 0.478 171 H N 2.331 121.325 119.070 -0.127 0.000 2.887 171 H HA 0.319 4.875 4.556 0.000 0.000 0.300 171 H C -0.338 174.883 175.328 -0.178 0.000 1.038 171 H CA -0.407 55.503 56.048 -0.229 0.000 1.352 171 H CB 1.591 31.136 29.762 -0.362 0.000 1.473 171 H HN 0.558 nan 8.280 nan 0.000 0.503 172 T N 4.794 119.344 114.554 -0.006 0.000 2.728 172 T HA 0.240 4.590 4.350 0.000 0.000 0.296 172 T C 0.465 175.162 174.700 -0.007 0.000 0.940 172 T CA -0.358 61.793 62.100 0.084 0.000 1.013 172 T CB 0.032 68.968 68.868 0.112 0.000 0.912 172 T HN 0.163 nan 8.240 nan 0.000 0.484 173 F N 3.969 123.996 119.950 0.128 0.000 2.389 173 F HA 0.353 4.880 4.527 0.000 0.000 0.337 173 F C -1.625 174.233 175.800 0.096 0.000 1.112 173 F CA -2.385 55.676 58.000 0.102 0.000 1.192 173 F CB 0.168 39.224 39.000 0.092 0.000 1.185 173 F HN 0.346 nan 8.300 nan 0.000 0.552 174 P HA 0.080 nan 4.420 nan 0.000 0.264 174 P C -0.816 176.608 177.300 0.206 0.000 1.193 174 P CA -0.192 63.016 63.100 0.180 0.000 0.763 174 P CB 0.300 32.089 31.700 0.148 0.000 0.810 175 A N 3.440 126.368 122.820 0.180 0.000 2.561 175 A HA 0.170 4.490 4.320 0.000 0.000 0.234 175 A C 0.170 177.896 177.584 0.236 0.000 1.055 175 A CA 0.174 52.343 52.037 0.219 0.000 0.756 175 A CB -0.053 19.043 19.000 0.161 0.000 0.986 175 A HN 0.439 nan 8.150 nan 0.000 0.505 176 V N 3.916 123.976 119.914 0.244 0.000 2.581 176 V HA 0.372 4.492 4.120 0.000 0.000 0.303 176 V C -0.111 176.090 176.094 0.178 0.000 1.041 176 V CA -0.827 61.586 62.300 0.188 0.000 0.907 176 V CB 1.710 33.596 31.823 0.104 0.000 0.994 176 V HN 0.806 nan 8.190 nan 0.000 0.442 177 L N 5.994 127.262 121.223 0.076 0.000 2.268 177 L HA 0.431 4.771 4.340 0.000 0.000 0.289 177 L C 0.238 177.021 176.870 -0.145 0.000 1.064 177 L CA -0.238 54.490 54.840 -0.186 0.000 0.824 177 L CB 1.072 42.997 42.059 -0.223 0.000 1.202 177 L HN 0.785 nan 8.230 nan 0.000 0.433 178 Q N 1.510 121.209 119.800 -0.167 0.000 2.394 178 Q HA 0.013 4.353 4.340 0.000 0.000 0.248 178 Q C 1.269 177.198 176.000 -0.117 0.000 0.992 178 Q CA 0.164 55.904 55.803 -0.105 0.000 0.888 178 Q CB 1.008 29.696 28.738 -0.084 0.000 1.257 178 Q HN 0.764 nan 8.270 nan 0.000 0.462 179 S N -0.460 115.193 115.700 -0.079 0.000 2.584 179 S HA -0.115 4.355 4.470 0.000 0.000 0.240 179 S C 1.342 175.891 174.600 -0.085 0.000 0.975 179 S CA 0.920 59.076 58.200 -0.074 0.000 0.949 179 S CB -0.230 62.940 63.200 -0.050 0.000 0.761 179 S HN 0.628 nan 8.310 nan 0.000 0.536 180 S N -0.318 115.323 115.700 -0.098 0.000 2.528 180 S HA 0.467 4.937 4.470 0.000 0.000 0.219 180 S C 1.674 176.184 174.600 -0.150 0.000 0.985 180 S CA 0.391 58.529 58.200 -0.102 0.000 0.914 180 S CB -0.460 62.693 63.200 -0.080 0.000 0.776 180 S HN 1.403 nan 8.310 nan 0.000 0.526 181 G N 0.371 109.054 108.800 -0.195 0.000 2.195 181 G HA2 -0.176 3.784 3.960 0.000 0.000 0.246 181 G HA3 -0.176 3.784 3.960 0.000 0.000 0.246 181 G C -0.230 174.460 174.900 -0.350 0.000 0.984 181 G CA 0.149 45.084 45.100 -0.276 0.000 0.633 181 G HN 0.419 nan 8.290 nan 0.000 0.525 182 L N 0.341 121.402 121.223 -0.270 0.000 2.360 182 L HA 0.742 5.082 4.340 0.000 0.000 0.271 182 L C 0.488 177.157 176.870 -0.335 0.000 1.057 182 L CA -1.843 52.870 54.840 -0.213 0.000 0.803 182 L CB 0.650 42.648 42.059 -0.102 0.000 1.207 182 L HN 0.136 nan 8.230 nan 0.000 0.445 183 Y N 0.336 120.439 120.300 -0.327 0.000 2.374 183 Y HA 0.556 5.106 4.550 0.000 0.000 0.322 183 Y C 0.651 176.285 175.900 -0.443 0.000 1.275 183 Y CA -0.065 57.727 58.100 -0.513 0.000 1.307 183 Y CB 1.692 39.580 38.460 -0.953 0.000 1.282 183 Y HN 0.592 nan 8.280 nan 0.000 0.509 184 S N 2.300 118.038 115.700 0.063 0.000 2.537 184 S HA 0.783 5.253 4.470 0.000 0.000 0.271 184 S C -1.855 172.911 174.600 0.278 0.000 1.148 184 S CA -0.809 57.537 58.200 0.243 0.000 0.868 184 S CB 0.825 64.119 63.200 0.158 0.000 1.115 184 S HN 0.712 nan 8.310 nan 0.000 0.461 185 L N -0.172 121.237 121.223 0.310 0.000 2.397 185 L HA 0.995 5.335 4.340 0.000 0.000 0.251 185 L C -0.518 176.476 176.870 0.208 0.000 1.064 185 L CA -0.689 54.298 54.840 0.246 0.000 0.859 185 L CB 1.298 43.522 42.059 0.275 0.000 1.468 185 L HN 0.577 nan 8.230 nan 0.000 0.411 186 S N -0.264 115.574 115.700 0.230 0.000 2.536 186 S HA 0.782 5.252 4.470 0.000 0.000 0.298 186 S C -0.911 173.927 174.600 0.396 0.000 1.083 186 S CA -0.553 57.800 58.200 0.255 0.000 0.995 186 S CB 1.679 64.975 63.200 0.160 0.000 1.058 186 S HN 0.810 nan 8.310 nan 0.000 0.488 187 S N 1.789 117.709 115.700 0.367 0.000 2.473 187 S HA 0.788 5.258 4.470 0.000 0.000 0.307 187 S C -1.099 173.808 174.600 0.511 0.000 1.094 187 S CA -0.452 58.020 58.200 0.453 0.000 1.070 187 S CB 0.750 64.222 63.200 0.454 0.000 1.019 187 S HN 0.463 nan 8.310 nan 0.000 0.480 188 V N 4.453 124.589 119.914 0.370 0.000 2.876 188 V HA 0.780 4.900 4.120 0.000 0.000 0.312 188 V C -0.789 175.233 176.094 -0.120 0.000 1.085 188 V CA -0.570 61.839 62.300 0.182 0.000 0.945 188 V CB 2.095 34.105 31.823 0.311 0.000 1.017 188 V HN 0.684 nan 8.190 nan 0.000 0.428 189 V N 3.243 122.949 119.914 -0.347 0.000 2.808 189 V HA 0.652 4.772 4.120 0.000 0.000 0.308 189 V C -0.319 175.555 176.094 -0.367 0.000 1.099 189 V CA -0.275 61.718 62.300 -0.513 0.000 0.920 189 V CB 2.998 34.201 31.823 -1.034 0.000 1.014 189 V HN 1.033 nan 8.190 nan 0.000 0.425 190 T N 4.117 118.510 114.554 -0.269 0.000 2.799 190 T HA 0.788 5.138 4.350 0.000 0.000 0.286 190 T C -0.421 174.143 174.700 -0.227 0.000 0.973 190 T CA -0.559 61.423 62.100 -0.196 0.000 1.035 190 T CB 1.374 70.183 68.868 -0.099 0.000 0.932 190 T HN 1.069 nan 8.240 nan 0.000 0.469 191 V N -0.864 118.928 119.914 -0.202 0.000 3.078 191 V HA 0.747 4.867 4.120 0.000 0.000 0.311 191 V C -2.950 173.106 176.094 -0.064 0.000 1.138 191 V CA -3.353 58.857 62.300 -0.151 0.000 1.007 191 V CB 1.667 33.356 31.823 -0.224 0.000 1.045 191 V HN 0.640 nan 8.190 nan 0.000 0.432 192 P HA 0.105 nan 4.420 nan 0.000 0.262 192 P C 0.747 178.059 177.300 0.019 0.000 1.182 192 P CA 0.423 63.525 63.100 0.004 0.000 0.761 192 P CB 0.851 32.563 31.700 0.020 0.000 0.795 193 S N 1.886 117.593 115.700 0.013 0.000 2.442 193 S HA -0.125 4.345 4.470 0.000 0.000 0.236 193 S C 1.737 176.358 174.600 0.036 0.000 1.007 193 S CA 1.581 59.794 58.200 0.022 0.000 0.965 193 S CB -0.618 62.590 63.200 0.013 0.000 0.773 193 S HN 0.687 nan 8.310 nan 0.000 0.504 194 S N 1.543 117.262 115.700 0.032 0.000 2.561 194 S HA 0.024 4.494 4.470 0.000 0.000 0.225 194 S C 1.523 176.149 174.600 0.043 0.000 0.977 194 S CA 0.578 58.797 58.200 0.032 0.000 0.926 194 S CB -0.338 62.875 63.200 0.022 0.000 0.769 194 S HN 0.559 nan 8.310 nan 0.000 0.533 195 S N 0.640 116.381 115.700 0.068 0.000 2.556 195 S HA 0.371 4.841 4.470 0.000 0.000 0.216 195 S C 0.310 174.978 174.600 0.114 0.000 0.970 195 S CA -0.754 57.499 58.200 0.088 0.000 0.912 195 S CB -0.608 62.667 63.200 0.125 0.000 0.790 195 S HN 0.439 nan 8.310 nan 0.000 0.504 196 L N 1.353 122.648 121.223 0.120 0.000 2.417 196 L HA 0.615 4.955 4.340 0.000 0.000 0.268 196 L C 1.656 178.556 176.870 0.049 0.000 1.158 196 L CA 0.365 55.279 54.840 0.124 0.000 0.819 196 L CB 0.075 42.207 42.059 0.123 0.000 1.112 196 L HN 0.359 nan 8.230 nan 0.000 0.458 197 G N 0.960 109.774 108.800 0.024 0.000 2.234 197 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 197 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 197 G C 0.721 175.608 174.900 -0.022 0.000 0.987 197 G CA 0.738 45.840 45.100 0.003 0.000 0.625 197 G HN 0.670 nan 8.290 nan 0.000 0.532 198 T N -0.570 113.959 114.554 -0.040 0.000 3.234 198 T HA 0.265 4.615 4.350 0.000 0.000 0.235 198 T C 0.802 175.429 174.700 -0.121 0.000 0.971 198 T CA 0.801 62.867 62.100 -0.057 0.000 1.292 198 T CB 0.014 68.861 68.868 -0.035 0.000 0.994 198 T HN 0.197 nan 8.240 nan 0.000 0.412 199 Q N 3.846 123.528 119.800 -0.196 0.000 2.281 199 Q HA 0.222 4.562 4.340 0.000 0.000 0.267 199 Q C -0.435 175.185 176.000 -0.632 0.000 1.053 199 Q CA -0.042 55.509 55.803 -0.419 0.000 0.905 199 Q CB 0.140 28.563 28.738 -0.525 0.000 1.195 199 Q HN 0.565 nan 8.270 nan 0.000 0.398 200 T N 1.731 116.036 114.554 -0.414 0.000 2.780 200 T HA 0.433 4.783 4.350 0.000 0.000 0.294 200 T C -0.346 174.181 174.700 -0.289 0.000 0.949 200 T CA -0.499 61.436 62.100 -0.275 0.000 1.074 200 T CB 0.237 69.045 68.868 -0.101 0.000 0.910 200 T HN 0.259 nan 8.240 nan 0.000 0.501 201 Y N 2.593 122.968 120.300 0.124 0.000 2.328 201 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 201 Y C 0.189 176.233 175.900 0.241 0.000 1.008 201 Y CA -1.536 56.695 58.100 0.218 0.000 1.129 201 Y CB 0.967 39.575 38.460 0.247 0.000 1.185 201 Y HN 0.599 nan 8.280 nan 0.000 0.476 202 I N 3.845 124.635 120.570 0.368 0.000 2.465 202 I HA 0.381 4.551 4.170 0.000 0.000 0.291 202 I C -0.726 175.327 176.117 -0.106 0.000 1.014 202 I CA -0.753 60.620 61.300 0.121 0.000 1.093 202 I CB 1.331 39.360 38.000 0.048 0.000 1.267 202 I HN 0.701 nan 8.210 nan 0.000 0.431 203 c N 3.067 121.372 118.600 -0.491 0.000 2.319 203 c HA 0.634 5.204 4.570 0.000 0.000 0.335 203 c C -0.285 173.498 174.090 -0.513 0.000 1.274 203 c CA -0.854 54.869 56.329 -1.010 0.000 1.806 203 c CB -0.387 41.184 42.510 -1.565 0.000 2.329 203 c HN 0.815 nan 8.230 nan 0.000 0.524 204 N N 2.193 120.632 118.700 -0.435 0.000 2.437 204 N HA 0.591 5.331 4.740 0.000 0.000 0.259 204 N C -1.012 174.357 175.510 -0.234 0.000 0.983 204 N CA -0.456 52.446 53.050 -0.247 0.000 0.937 204 N CB 1.711 40.104 38.487 -0.156 0.000 1.122 204 N HN 0.647 nan 8.380 nan 0.000 0.499 205 V N 2.353 122.152 119.914 -0.191 0.000 2.487 205 V HA 0.418 4.538 4.120 0.000 0.000 0.298 205 V C -0.491 175.530 176.094 -0.123 0.000 1.028 205 V CA -0.821 61.378 62.300 -0.169 0.000 0.860 205 V CB 1.510 33.222 31.823 -0.185 0.000 0.991 205 V HN 0.717 nan 8.190 nan 0.000 0.427 206 N N 2.046 120.682 118.700 -0.106 0.000 2.346 206 N HA 0.379 5.119 4.740 0.000 0.000 0.289 206 N C -1.452 174.029 175.510 -0.048 0.000 1.027 206 N CA -0.492 52.515 53.050 -0.072 0.000 0.864 206 N CB 2.144 40.590 38.487 -0.067 0.000 1.370 206 N HN 0.841 nan 8.380 nan 0.000 0.481 207 H N 1.730 120.712 119.070 -0.146 0.000 2.541 207 H HA 0.272 4.828 4.556 0.000 0.000 0.246 207 H C 0.627 175.907 175.328 -0.081 0.000 1.341 207 H CA -0.271 55.687 56.048 -0.149 0.000 1.469 207 H CB 0.365 30.021 29.762 -0.178 0.000 1.472 207 H HN 0.458 nan 8.280 nan 0.000 0.503 208 K N 2.619 122.876 120.400 -0.239 0.000 2.063 208 K HA -0.078 4.242 4.320 0.000 0.000 0.208 208 K C -0.834 175.608 176.600 -0.264 0.000 1.048 208 K CA 1.710 57.878 56.287 -0.198 0.000 0.928 208 K CB -0.451 31.970 32.500 -0.132 0.000 0.713 208 K HN 0.477 nan 8.250 nan 0.000 0.442 209 P HA -0.165 nan 4.420 nan 0.000 0.218 209 P C 0.761 177.917 177.300 -0.240 0.000 1.146 209 P CA 1.466 64.361 63.100 -0.342 0.000 0.813 209 P CB 0.122 31.567 31.700 -0.424 0.000 0.778 210 S N -3.077 112.457 115.700 -0.277 0.000 2.578 210 S HA 0.187 4.657 4.470 0.000 0.000 0.231 210 S C 0.712 175.315 174.600 0.005 0.000 0.994 210 S CA -0.125 58.075 58.200 0.000 0.000 0.956 210 S CB -0.997 62.357 63.200 0.257 0.000 0.870 210 S HN -0.026 nan 8.310 nan 0.000 0.494 211 N N 1.077 119.745 118.700 -0.053 0.000 2.740 211 N HA -0.145 4.595 4.740 0.000 0.000 0.248 211 N C -1.160 174.347 175.510 -0.005 0.000 1.062 211 N CA 1.171 54.202 53.050 -0.031 0.000 0.704 211 N CB -1.807 36.668 38.487 -0.020 0.000 0.968 211 N HN 0.533 nan 8.380 nan 0.000 0.547 212 T N 1.109 115.673 114.554 0.016 0.000 2.756 212 T HA 0.312 4.662 4.350 0.000 0.000 0.290 212 T C 0.057 174.752 174.700 -0.009 0.000 0.985 212 T CA -0.516 61.599 62.100 0.024 0.000 0.955 212 T CB 1.452 70.364 68.868 0.073 0.000 0.930 212 T HN 0.198 nan 8.240 nan 0.000 0.451 213 K N 3.290 123.672 120.400 -0.030 0.000 2.413 213 K HA 0.642 4.962 4.320 0.000 0.000 0.257 213 K C -1.546 175.017 176.600 -0.062 0.000 0.946 213 K CA -0.628 55.629 56.287 -0.050 0.000 0.823 213 K CB 1.215 33.688 32.500 -0.045 0.000 1.109 213 K HN 0.342 nan 8.250 nan 0.000 0.427 214 V N 3.876 123.738 119.914 -0.087 0.000 2.483 214 V HA 0.244 4.364 4.120 0.000 0.000 0.297 214 V C -1.027 174.998 176.094 -0.115 0.000 1.027 214 V CA -0.961 61.281 62.300 -0.098 0.000 0.855 214 V CB 1.812 33.562 31.823 -0.122 0.000 0.995 214 V HN 0.774 nan 8.190 nan 0.000 0.424 215 D N 4.094 124.438 120.400 -0.094 0.000 2.373 215 D HA 0.375 5.015 4.640 0.000 0.000 0.227 215 D C -0.249 175.999 176.300 -0.088 0.000 1.091 215 D CA -0.495 53.445 54.000 -0.100 0.000 0.840 215 D CB 1.911 42.670 40.800 -0.068 0.000 1.060 215 D HN 0.205 nan 8.370 nan 0.000 0.502 216 K N 1.998 122.327 120.400 -0.118 0.000 2.339 216 K HA 0.208 4.528 4.320 0.000 0.000 0.264 216 K C -0.526 176.062 176.600 -0.021 0.000 0.986 216 K CA -0.937 55.307 56.287 -0.072 0.000 0.866 216 K CB 0.955 33.403 32.500 -0.086 0.000 1.103 216 K HN 0.016 nan 8.250 nan 0.000 0.441 217 K N 2.930 123.345 120.400 0.026 0.000 2.349 217 K HA 0.209 4.529 4.320 0.000 0.000 0.288 217 K C -1.084 175.589 176.600 0.121 0.000 1.058 217 K CA -0.262 56.072 56.287 0.078 0.000 0.953 217 K CB 0.450 32.984 32.500 0.058 0.000 0.997 217 K HN 0.271 nan 8.250 nan 0.000 0.477 218 V N 6.362 126.400 119.914 0.206 0.000 2.347 218 V HA 0.355 4.475 4.120 0.000 0.000 0.280 218 V C -0.219 176.011 176.094 0.225 0.000 1.021 218 V CA -0.494 61.946 62.300 0.233 0.000 0.847 218 V CB 0.573 32.598 31.823 0.336 0.000 0.990 218 V HN 0.979 nan 8.190 nan 0.000 0.444 219 E N 5.372 125.668 120.200 0.160 0.000 2.429 219 E HA 0.655 5.005 4.350 0.000 0.000 0.276 219 E C -3.144 173.518 176.600 0.104 0.000 0.953 219 E CA -2.471 54.009 56.400 0.134 0.000 0.787 219 E CB 2.220 31.980 29.700 0.100 0.000 1.307 219 E HN 0.354 nan 8.360 nan 0.000 0.458 220 P HA 0.138 nan 4.420 nan 0.000 0.271 220 P C -0.358 176.975 177.300 0.055 0.000 1.216 220 P CA -0.258 62.882 63.100 0.067 0.000 0.771 220 P CB 0.731 32.466 31.700 0.059 0.000 0.864 221 K N 1.128 121.556 120.400 0.048 0.000 2.916 221 K HA 0.128 4.448 4.320 0.000 0.000 0.320 221 K C 1.764 178.383 176.600 0.032 0.000 1.032 221 K CA -0.017 56.294 56.287 0.040 0.000 1.074 221 K CB -0.373 32.148 32.500 0.036 0.000 1.192 221 K HN 0.379 nan 8.250 nan 0.000 0.468 222 S N 0.226 115.942 115.700 0.026 0.000 2.349 222 S HA -0.118 4.352 4.470 0.000 0.000 0.216 222 S C 1.260 175.871 174.600 0.019 0.000 1.033 222 S CA 1.062 59.275 58.200 0.021 0.000 1.021 222 S CB -0.615 62.596 63.200 0.017 0.000 0.968 222 S HN 0.766 nan 8.310 nan 0.000 0.426 223 C N 0.000 119.311 119.300 0.018 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.027 59.018 0.016 0.000 1.963 223 C CB 0.000 27.748 27.740 0.013 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568