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 1q3k_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKSVFVGELT WKEYEARVAA GDCVLMLPVG ALEQHGHHMC MNVDVLLPTA DATA SEQUENCE VCQRVAERIG ALVLPGLQYG YKSQQKSGGG NHFPGTTSLD GATLTGTVQD DATA SEQUENCE IIRELARHGV RRLVLMNGHY ENSMFIVEGI DLALRELRYA GIHDFKVVVL DATA SEQUENCE SYWDFVKDPA VIQRLYPEGF LGWDIEHGGV FETSLMLALY PDLVDLERVV DATA SEQUENCE DHPPATFPPY DVFPVDPART PAPGTLSSAK TASREKGELI LEVCVQGIAD DATA SEQUENCE AIGQEFPPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 K N 2.914 123.323 120.400 0.015 0.000 2.146 3 K HA 0.076 4.396 4.320 -0.001 0.000 0.220 3 K C 0.488 177.103 176.600 0.024 0.000 1.227 3 K CA 0.096 56.391 56.287 0.013 0.000 1.185 3 K CB -0.252 32.248 32.500 0.000 0.000 1.333 3 K HN 0.515 nan 8.250 nan 0.000 0.242 4 S N 0.468 116.197 115.700 0.049 0.000 2.580 4 S HA 0.120 4.589 4.470 -0.001 0.000 0.274 4 S C 1.375 175.993 174.600 0.030 0.000 1.329 4 S CA -0.732 57.521 58.200 0.088 0.000 1.036 4 S CB 0.894 64.193 63.200 0.166 0.000 0.919 4 S HN 0.335 nan 8.310 nan 0.000 0.515 5 V N 2.212 122.085 119.914 -0.069 0.000 3.608 5 V HA 0.423 4.543 4.120 -0.001 0.000 0.269 5 V C 0.032 175.960 176.094 -0.277 0.000 1.245 5 V CA 0.079 62.254 62.300 -0.210 0.000 1.138 5 V CB -1.214 30.409 31.823 -0.334 0.000 0.841 5 V HN 0.658 nan 8.190 nan 0.000 0.451 6 F N 0.352 120.311 119.950 0.015 0.000 2.413 6 F HA 0.465 4.992 4.527 -0.001 0.000 0.359 6 F C 1.539 177.344 175.800 0.009 0.000 1.122 6 F CA -0.242 57.765 58.000 0.011 0.000 1.160 6 F CB 1.296 40.300 39.000 0.006 0.000 1.146 6 F HN -0.199 nan 8.300 nan 0.000 0.514 7 V N 3.391 123.393 119.914 0.147 0.000 2.317 7 V HA -0.333 3.786 4.120 -0.001 0.000 0.251 7 V C 2.373 178.492 176.094 0.041 0.000 1.065 7 V CA 2.416 64.747 62.300 0.051 0.000 1.049 7 V CB -1.143 30.643 31.823 -0.063 0.000 0.651 7 V HN 1.061 nan 8.190 nan 0.000 0.450 8 G N -0.786 108.063 108.800 0.083 0.000 2.498 8 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.219 8 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.219 8 G C 1.287 176.216 174.900 0.049 0.000 1.119 8 G CA 0.670 45.797 45.100 0.045 0.000 0.766 8 G HN 0.645 nan 8.290 nan 0.000 0.552 9 E N -0.560 119.694 120.200 0.090 0.000 2.481 9 E HA 0.246 4.595 4.350 -0.001 0.000 0.198 9 E C 0.440 177.080 176.600 0.066 0.000 1.027 9 E CA -0.329 56.114 56.400 0.071 0.000 0.900 9 E CB 0.440 30.200 29.700 0.099 0.000 0.993 9 E HN 0.337 nan 8.360 nan 0.000 0.482 10 L N 1.042 122.307 121.223 0.071 0.000 2.400 10 L HA 0.306 4.646 4.340 -0.001 0.000 0.264 10 L C 0.901 177.811 176.870 0.066 0.000 1.061 10 L CA -0.785 54.096 54.840 0.068 0.000 0.799 10 L CB 1.062 43.177 42.059 0.094 0.000 1.240 10 L HN -0.020 nan 8.230 nan 0.000 0.461 11 T N -3.643 110.943 114.554 0.054 0.000 2.881 11 T HA 0.105 4.455 4.350 -0.001 0.000 0.278 11 T C 1.092 175.868 174.700 0.126 0.000 0.982 11 T CA -0.727 61.407 62.100 0.057 0.000 0.989 11 T CB 1.064 69.906 68.868 -0.044 0.000 1.058 11 T HN 0.819 nan 8.240 nan 0.000 0.529 12 W N 0.746 122.066 121.300 0.033 0.000 2.402 12 W HA 0.003 4.663 4.660 -0.000 0.000 0.286 12 W C 1.026 177.591 176.519 0.076 0.000 1.221 12 W CA 0.441 57.820 57.345 0.058 0.000 1.257 12 W CB -0.747 28.728 29.460 0.026 0.000 1.120 12 W HN 0.458 nan 8.180 nan 0.000 0.551 13 K N 1.541 121.599 120.400 -0.570 0.000 2.026 13 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 13 K C 1.812 178.284 176.600 -0.214 0.000 1.048 13 K CA 2.026 57.935 56.287 -0.630 0.000 0.929 13 K CB -0.760 31.308 32.500 -0.721 0.000 0.713 13 K HN 0.399 nan 8.250 nan 0.000 0.439 14 E N -0.213 119.919 120.200 -0.113 0.000 2.085 14 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 14 E C 2.042 178.664 176.600 0.035 0.000 0.994 14 E CA 1.202 57.583 56.400 -0.033 0.000 0.801 14 E CB -0.353 29.346 29.700 -0.001 0.000 0.743 14 E HN 0.299 nan 8.360 nan 0.000 0.453 15 Y N 2.044 122.334 120.300 -0.016 0.000 2.145 15 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 15 Y C 2.307 178.212 175.900 0.008 0.000 1.145 15 Y CA 1.983 60.087 58.100 0.006 0.000 1.148 15 Y CB -0.189 38.287 38.460 0.026 0.000 0.981 15 Y HN -0.003 nan 8.280 nan 0.000 0.507 16 E N 0.126 120.335 120.200 0.014 0.000 2.114 16 E HA -0.312 4.037 4.350 -0.001 0.000 0.199 16 E C 2.225 178.743 176.600 -0.135 0.000 1.008 16 E CA 1.512 57.879 56.400 -0.055 0.000 0.810 16 E CB -0.393 29.385 29.700 0.131 0.000 0.739 16 E HN 0.582 nan 8.360 nan 0.000 0.456 17 A N 1.322 124.077 122.820 -0.109 0.000 1.858 17 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 17 A C 2.176 179.688 177.584 -0.121 0.000 1.190 17 A CA 1.444 53.420 52.037 -0.101 0.000 0.617 17 A CB -0.474 18.475 19.000 -0.085 0.000 0.827 17 A HN 0.148 nan 8.150 nan 0.000 0.443 18 R N -0.335 120.083 120.500 -0.137 0.000 2.103 18 R HA -0.115 4.225 4.340 -0.001 0.000 0.242 18 R C 2.107 178.292 176.300 -0.191 0.000 1.142 18 R CA 1.520 57.536 56.100 -0.139 0.000 0.960 18 R CB -1.378 28.858 30.300 -0.106 0.000 0.858 18 R HN 0.445 nan 8.270 nan 0.000 0.439 19 V N 1.061 120.788 119.914 -0.312 0.000 2.358 19 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 19 V C 2.503 178.498 176.094 -0.165 0.000 1.047 19 V CA 1.721 63.851 62.300 -0.284 0.000 1.035 19 V CB -0.828 30.740 31.823 -0.425 0.000 0.658 19 V HN 0.318 nan 8.190 nan 0.000 0.452 20 A N 0.051 122.788 122.820 -0.138 0.000 2.019 20 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 20 A C 2.288 179.830 177.584 -0.069 0.000 1.164 20 A CA 1.653 53.641 52.037 -0.081 0.000 0.644 20 A CB -0.592 18.372 19.000 -0.061 0.000 0.805 20 A HN 0.578 nan 8.150 nan 0.000 0.449 21 A N -1.177 121.596 122.820 -0.080 0.000 2.216 21 A HA 0.416 4.736 4.320 -0.001 0.000 0.214 21 A C 1.430 178.979 177.584 -0.059 0.000 1.160 21 A CA 1.307 53.306 52.037 -0.063 0.000 0.725 21 A CB -1.147 17.814 19.000 -0.065 0.000 0.784 21 A HN 2.145 nan 8.150 nan 0.000 0.472 22 G N 0.002 108.760 108.800 -0.070 0.000 2.692 22 G HA2 0.259 4.218 3.960 -0.001 0.000 0.686 22 G HA3 0.259 4.218 3.960 -0.001 0.000 0.686 22 G C -0.309 174.543 174.900 -0.079 0.000 1.243 22 G CA 0.234 45.294 45.100 -0.065 0.000 0.782 22 G HN 1.745 nan 8.290 nan 0.000 0.625 23 D N -2.837 117.511 120.400 -0.087 0.000 2.706 23 D HA -0.131 4.509 4.640 -0.001 0.000 0.230 23 D C 0.523 176.737 176.300 -0.144 0.000 1.184 23 D CA 1.311 55.245 54.000 -0.110 0.000 0.628 23 D CB -1.849 38.914 40.800 -0.062 0.000 1.019 23 D HN 1.657 nan 8.370 nan 0.000 0.415 24 C N 0.895 120.099 119.300 -0.159 0.000 2.482 24 C HA 0.535 4.995 4.460 -0.001 0.000 0.378 24 C C 0.529 175.390 174.990 -0.215 0.000 1.284 24 C CA -0.627 58.299 59.018 -0.155 0.000 1.826 24 C CB -0.053 27.602 27.740 -0.141 0.000 2.473 24 C HN 0.354 nan 8.230 nan 0.000 0.562 25 V N 8.266 128.050 119.914 -0.218 0.000 2.465 25 V HA 0.377 4.496 4.120 -0.001 0.000 0.279 25 V C 0.191 176.196 176.094 -0.148 0.000 1.045 25 V CA -0.340 61.782 62.300 -0.296 0.000 0.938 25 V CB 1.185 32.842 31.823 -0.277 0.000 0.986 25 V HN 0.693 nan 8.190 nan 0.000 0.467 26 L N 5.823 126.969 121.223 -0.129 0.000 2.331 26 L HA 0.661 5.000 4.340 -0.001 0.000 0.275 26 L C -0.247 176.620 176.870 -0.005 0.000 1.022 26 L CA -0.326 54.508 54.840 -0.011 0.000 0.812 26 L CB 1.877 43.974 42.059 0.064 0.000 1.257 26 L HN 0.613 nan 8.230 nan 0.000 0.435 27 M N 4.324 123.934 119.600 0.016 0.000 2.326 27 M HA 0.390 4.870 4.480 -0.001 0.000 0.306 27 M C -1.162 175.166 176.300 0.047 0.000 1.054 27 M CA -0.738 54.577 55.300 0.025 0.000 0.922 27 M CB 2.744 35.340 32.600 -0.007 0.000 1.632 27 M HN 0.208 nan 8.290 nan 0.000 0.436 28 L N 5.989 127.250 121.223 0.063 0.000 2.318 28 L HA 0.624 4.963 4.340 -0.001 0.000 0.277 28 L C -2.640 174.274 176.870 0.074 0.000 1.008 28 L CA -1.677 53.208 54.840 0.074 0.000 0.846 28 L CB 1.137 43.244 42.059 0.080 0.000 1.220 28 L HN 0.296 nan 8.230 nan 0.000 0.423 29 P HA 0.208 nan 4.420 nan 0.000 0.276 29 P C -1.214 176.143 177.300 0.095 0.000 1.235 29 P CA -0.078 63.072 63.100 0.084 0.000 0.772 29 P CB 1.075 32.826 31.700 0.086 0.000 0.871 30 V N 3.662 123.644 119.914 0.114 0.000 2.409 30 V HA 0.683 4.803 4.120 -0.001 0.000 0.290 30 V C 0.718 176.917 176.094 0.175 0.000 1.017 30 V CA -0.081 62.298 62.300 0.133 0.000 0.841 30 V CB 1.215 33.120 31.823 0.136 0.000 1.003 30 V HN 0.790 nan 8.190 nan 0.000 0.426 31 G N 2.963 111.853 108.800 0.149 0.000 3.302 31 G HA2 0.981 4.940 3.960 -0.001 0.000 0.170 31 G HA3 0.981 4.940 3.960 -0.001 0.000 0.170 31 G C -0.615 174.325 174.900 0.067 0.000 1.119 31 G CA -0.087 45.111 45.100 0.163 0.000 0.826 31 G HN 1.248 nan 8.290 nan 0.000 0.646 32 A N -1.784 121.009 122.820 -0.045 0.000 2.567 32 A HA 0.581 4.901 4.320 -0.001 0.000 0.291 32 A C -2.255 175.225 177.584 -0.173 0.000 1.048 32 A CA -0.458 51.463 52.037 -0.194 0.000 0.661 32 A CB 1.306 19.971 19.000 -0.559 0.000 1.288 32 A HN 1.526 nan 8.150 nan 0.000 0.424 33 L N 1.065 122.173 121.223 -0.192 0.000 2.301 33 L HA 0.762 5.101 4.340 -0.001 0.000 0.278 33 L C -0.246 176.600 176.870 -0.040 0.000 1.022 33 L CA 0.258 55.010 54.840 -0.147 0.000 0.854 33 L CB 0.689 42.614 42.059 -0.224 0.000 1.226 33 L HN 0.776 nan 8.230 nan 0.000 0.429 34 E N 2.568 122.801 120.200 0.055 0.000 2.331 34 E HA 0.348 4.697 4.350 -0.001 0.000 0.275 34 E C -1.266 175.465 176.600 0.219 0.000 0.895 34 E CA -0.846 55.620 56.400 0.111 0.000 0.753 34 E CB 1.555 31.326 29.700 0.118 0.000 1.216 34 E HN 0.656 nan 8.360 nan 0.000 0.434 35 Q N 2.066 121.912 119.800 0.077 0.000 2.315 35 Q HA 0.064 4.404 4.340 -0.001 0.000 0.289 35 Q C -0.939 175.074 176.000 0.022 0.000 1.044 35 Q CA 0.869 56.692 55.803 0.033 0.000 0.920 35 Q CB 0.341 29.004 28.738 -0.126 0.000 1.214 35 Q HN 0.489 nan 8.270 nan 0.000 0.392 36 H N 1.874 120.896 119.070 -0.079 0.000 2.674 36 H HA 0.485 5.040 4.556 -0.001 0.000 0.235 36 H C 0.288 175.494 175.328 -0.204 0.000 1.330 36 H CA 0.438 56.362 56.048 -0.206 0.000 1.052 36 H CB 0.605 30.229 29.762 -0.229 0.000 1.954 36 H HN 1.107 nan 8.280 nan 0.000 0.566 37 G N -0.359 108.427 108.800 -0.023 0.000 2.741 37 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.222 37 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.222 37 G C 0.491 175.554 174.900 0.272 0.000 1.364 37 G CA -0.023 45.155 45.100 0.131 0.000 0.866 37 G HN 0.666 nan 8.290 nan 0.000 0.555 38 H N 0.357 119.523 119.070 0.161 0.000 2.548 38 H HA -0.017 4.538 4.556 -0.001 0.000 0.268 38 H C 2.067 177.483 175.328 0.146 0.000 0.975 38 H CA 1.068 57.196 56.048 0.133 0.000 1.195 38 H CB 0.151 29.992 29.762 0.132 0.000 1.397 38 H HN 0.665 nan 8.280 nan 0.000 0.572 39 H N -1.070 118.091 119.070 0.153 0.000 2.648 39 H HA 0.259 4.815 4.556 -0.001 0.000 0.265 39 H C 0.564 175.930 175.328 0.064 0.000 0.961 39 H CA -0.065 56.038 56.048 0.092 0.000 1.185 39 H CB 0.476 30.279 29.762 0.068 0.000 1.449 39 H HN 0.166 nan 8.280 nan 0.000 0.523 40 M N 1.061 120.431 119.600 -0.383 0.000 2.727 40 M HA 0.354 4.834 4.480 -0.001 0.000 0.300 40 M C -0.026 176.188 176.300 -0.143 0.000 1.246 40 M CA -1.031 54.104 55.300 -0.275 0.000 0.835 40 M CB 3.059 35.419 32.600 -0.400 0.000 1.755 40 M HN 0.214 nan 8.290 nan 0.000 0.473 41 C N -0.585 118.640 119.300 -0.126 0.000 2.470 41 C HA 0.452 4.912 4.460 -0.001 0.000 0.350 41 C C 1.281 176.208 174.990 -0.106 0.000 1.341 41 C CA -0.653 58.307 59.018 -0.096 0.000 2.440 41 C CB 0.026 27.705 27.740 -0.102 0.000 2.295 41 C HN 0.990 nan 8.230 nan 0.000 0.645 42 M N 1.741 121.300 119.600 -0.068 0.000 2.502 42 M HA 0.053 4.533 4.480 -0.001 0.000 0.243 42 M C 1.095 177.343 176.300 -0.086 0.000 1.130 42 M CA 0.366 55.654 55.300 -0.020 0.000 1.055 42 M CB -0.532 32.075 32.600 0.011 0.000 1.457 42 M HN 0.921 nan 8.290 nan 0.000 0.488 43 N N 0.089 118.697 118.700 -0.154 0.000 2.314 43 N HA 0.018 4.757 4.740 -0.001 0.000 0.200 43 N C 0.970 176.363 175.510 -0.194 0.000 1.135 43 N CA 0.023 52.970 53.050 -0.172 0.000 0.835 43 N CB -0.741 37.635 38.487 -0.185 0.000 0.989 43 N HN 0.020 nan 8.380 nan 0.000 0.478 44 V N 1.077 120.822 119.914 -0.281 0.000 2.250 44 V HA -0.320 3.799 4.120 -0.001 0.000 0.253 44 V C 1.416 177.458 176.094 -0.086 0.000 1.065 44 V CA 2.352 64.481 62.300 -0.286 0.000 1.039 44 V CB -0.588 30.864 31.823 -0.619 0.000 0.647 44 V HN 0.297 nan 8.190 nan 0.000 0.446 45 D N -0.750 119.655 120.400 0.010 0.000 2.351 45 D HA -0.087 4.553 4.640 -0.001 0.000 0.216 45 D C 1.774 178.168 176.300 0.156 0.000 0.968 45 D CA 0.808 54.942 54.000 0.224 0.000 0.899 45 D CB -0.014 40.982 40.800 0.326 0.000 0.907 45 D HN 0.391 nan 8.370 nan 0.000 0.514 46 V N -0.169 119.762 119.914 0.028 0.000 2.581 46 V HA -0.014 4.106 4.120 -0.001 0.000 0.240 46 V C 2.469 178.554 176.094 -0.016 0.000 1.054 46 V CA 0.343 62.646 62.300 0.004 0.000 1.076 46 V CB -0.157 31.624 31.823 -0.069 0.000 0.748 46 V HN 0.145 nan 8.190 nan 0.000 0.474 47 L N -0.278 120.892 121.223 -0.087 0.000 1.989 47 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 47 L C 2.464 179.315 176.870 -0.031 0.000 1.071 47 L CA 1.776 56.534 54.840 -0.136 0.000 0.749 47 L CB -0.515 41.339 42.059 -0.342 0.000 0.890 47 L HN 0.307 nan 8.230 nan 0.000 0.431 48 L N -0.142 121.072 121.223 -0.015 0.000 1.955 48 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 48 L C -0.111 176.635 176.870 -0.208 0.000 1.072 48 L CA 1.608 56.405 54.840 -0.071 0.000 0.755 48 L CB -2.189 39.870 42.059 -0.000 0.000 0.888 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 P HA -0.126 nan 4.420 nan 0.000 0.220 49 P C 1.468 178.744 177.300 -0.040 0.000 1.148 49 P CA 1.464 64.490 63.100 -0.123 0.000 0.803 49 P CB -0.120 31.645 31.700 0.107 0.000 0.782 50 T N 0.311 114.876 114.554 0.020 0.000 2.737 50 T HA -0.067 4.283 4.350 -0.001 0.000 0.265 50 T C 2.105 176.866 174.700 0.101 0.000 1.038 50 T CA 1.737 63.892 62.100 0.092 0.000 1.144 50 T CB -0.804 68.133 68.868 0.115 0.000 0.866 50 T HN 0.083 nan 8.240 nan 0.000 0.434 51 A N 1.015 123.882 122.820 0.079 0.000 1.883 51 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 51 A C 2.576 180.151 177.584 -0.015 0.000 1.186 51 A CA 1.520 53.605 52.037 0.079 0.000 0.624 51 A CB -1.064 18.000 19.000 0.107 0.000 0.822 51 A HN 0.358 nan 8.150 nan 0.000 0.444 52 V N -1.067 118.790 119.914 -0.094 0.000 2.427 52 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 52 V C 2.639 178.673 176.094 -0.100 0.000 1.051 52 V CA 1.867 64.092 62.300 -0.125 0.000 1.048 52 V CB -1.091 30.599 31.823 -0.223 0.000 0.666 52 V HN 0.721 nan 8.190 nan 0.000 0.456 53 C N -0.577 118.675 119.300 -0.080 0.000 2.436 53 C HA -0.217 4.243 4.460 -0.001 0.000 0.277 53 C C 2.891 177.803 174.990 -0.130 0.000 1.241 53 C CA 1.673 60.640 59.018 -0.085 0.000 1.721 53 C CB -0.917 26.793 27.740 -0.050 0.000 2.043 53 C HN 0.688 nan 8.230 nan 0.000 0.472 54 Q N 0.488 120.204 119.800 -0.139 0.000 2.096 54 Q HA -0.265 4.074 4.340 -0.001 0.000 0.208 54 Q C 2.314 178.221 176.000 -0.154 0.000 0.993 54 Q CA 1.949 57.612 55.803 -0.232 0.000 0.862 54 Q CB -0.158 28.533 28.738 -0.080 0.000 0.915 54 Q HN 0.634 nan 8.270 nan 0.000 0.416 55 R N -0.665 119.780 120.500 -0.091 0.000 2.090 55 R HA -0.044 4.296 4.340 -0.001 0.000 0.228 55 R C 2.361 178.613 176.300 -0.079 0.000 1.110 55 R CA 1.211 57.267 56.100 -0.073 0.000 0.973 55 R CB -0.068 30.198 30.300 -0.056 0.000 0.869 55 R HN 0.149 nan 8.270 nan 0.000 0.440 56 V N 1.048 120.908 119.914 -0.089 0.000 2.427 56 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 56 V C 2.393 178.439 176.094 -0.081 0.000 1.051 56 V CA 1.902 64.152 62.300 -0.082 0.000 1.048 56 V CB -0.566 31.200 31.823 -0.095 0.000 0.666 56 V HN 0.384 nan 8.190 nan 0.000 0.456 57 A N -0.381 122.375 122.820 -0.107 0.000 1.902 57 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 57 A C 2.175 179.699 177.584 -0.100 0.000 1.181 57 A CA 1.811 53.779 52.037 -0.115 0.000 0.623 57 A CB -0.452 18.441 19.000 -0.178 0.000 0.818 57 A HN 0.599 nan 8.150 nan 0.000 0.443 58 E N -0.597 119.541 120.200 -0.104 0.000 2.085 58 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 58 E C 2.348 178.916 176.600 -0.053 0.000 0.994 58 E CA 1.045 57.398 56.400 -0.077 0.000 0.801 58 E CB -0.131 29.528 29.700 -0.068 0.000 0.743 58 E HN 0.428 nan 8.360 nan 0.000 0.453 59 R N 0.422 120.892 120.500 -0.050 0.000 2.090 59 R HA -0.059 4.281 4.340 -0.001 0.000 0.228 59 R C 2.377 178.660 176.300 -0.029 0.000 1.110 59 R CA 1.116 57.194 56.100 -0.035 0.000 0.973 59 R CB -0.239 30.041 30.300 -0.033 0.000 0.869 59 R HN 0.376 nan 8.270 nan 0.000 0.440 60 I N -3.527 117.023 120.570 -0.033 0.000 3.976 60 I HA 0.390 4.560 4.170 -0.001 0.000 0.337 60 I C 0.464 176.564 176.117 -0.029 0.000 1.359 60 I CA 0.248 61.534 61.300 -0.022 0.000 1.098 60 I CB 0.578 38.572 38.000 -0.010 0.000 1.027 60 I HN 0.112 nan 8.210 nan 0.000 0.394 61 G N 2.028 110.804 108.800 -0.041 0.000 2.256 61 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.272 61 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.272 61 G C 0.119 174.988 174.900 -0.051 0.000 1.076 61 G CA 0.173 45.247 45.100 -0.044 0.000 0.882 61 G HN 0.938 nan 8.290 nan 0.000 0.497 62 A N -0.849 121.933 122.820 -0.063 0.000 2.284 62 A HA 0.969 5.289 4.320 -0.001 0.000 0.317 62 A C 0.135 177.676 177.584 -0.071 0.000 1.120 62 A CA -0.765 51.233 52.037 -0.065 0.000 0.900 62 A CB 1.167 20.128 19.000 -0.065 0.000 1.319 62 A HN 0.851 nan 8.150 nan 0.000 0.494 63 L N 0.021 121.216 121.223 -0.046 0.000 2.342 63 L HA 0.598 4.937 4.340 -0.001 0.000 0.271 63 L C -1.055 175.787 176.870 -0.046 0.000 1.008 63 L CA -0.947 53.874 54.840 -0.031 0.000 0.818 63 L CB 2.029 44.131 42.059 0.071 0.000 1.296 63 L HN 0.393 nan 8.230 nan 0.000 0.427 64 V N 3.471 123.330 119.914 -0.091 0.000 2.448 64 V HA 0.401 4.521 4.120 -0.001 0.000 0.295 64 V C 0.100 176.244 176.094 0.083 0.000 1.025 64 V CA -0.540 61.729 62.300 -0.052 0.000 0.859 64 V CB 1.792 33.486 31.823 -0.215 0.000 0.988 64 V HN 0.489 nan 8.190 nan 0.000 0.431 65 L N 6.228 127.507 121.223 0.092 0.000 2.439 65 L HA 0.425 4.764 4.340 -0.001 0.000 0.261 65 L C -2.132 174.818 176.870 0.133 0.000 1.153 65 L CA -1.564 53.336 54.840 0.101 0.000 0.808 65 L CB 0.612 42.717 42.059 0.076 0.000 1.126 65 L HN 0.429 nan 8.230 nan 0.000 0.460 66 P HA 0.026 nan 4.420 nan 0.000 0.265 66 P C -0.198 177.147 177.300 0.076 0.000 1.193 66 P CA -0.043 63.106 63.100 0.082 0.000 0.765 66 P CB 0.408 32.134 31.700 0.044 0.000 0.823 67 G N 3.002 111.843 108.800 0.069 0.000 2.503 67 G HA2 0.325 4.284 3.960 -0.001 0.000 0.257 67 G HA3 0.325 4.284 3.960 -0.001 0.000 0.257 67 G C -0.382 174.550 174.900 0.055 0.000 1.214 67 G CA -0.739 44.400 45.100 0.065 0.000 0.839 67 G HN 0.447 nan 8.290 nan 0.000 0.559 68 L N 2.398 123.663 121.223 0.069 0.000 2.433 68 L HA 0.058 4.398 4.340 -0.001 0.000 0.284 68 L C 1.411 178.310 176.870 0.047 0.000 1.120 68 L CA -0.493 54.397 54.840 0.083 0.000 0.879 68 L CB 0.898 43.019 42.059 0.103 0.000 1.232 68 L HN 0.578 nan 8.230 nan 0.000 0.454 69 Q N 2.385 122.189 119.800 0.007 0.000 2.224 69 Q HA -0.057 4.283 4.340 -0.001 0.000 0.203 69 Q C -0.393 175.368 176.000 -0.399 0.000 0.970 69 Q CA 1.273 56.950 55.803 -0.210 0.000 0.865 69 Q CB -0.117 28.430 28.738 -0.318 0.000 0.922 69 Q HN 0.515 nan 8.270 nan 0.000 0.445 70 Y N -0.603 119.699 120.300 0.003 0.000 2.364 70 Y HA 0.613 5.163 4.550 -0.001 0.000 0.340 70 Y C 0.772 176.675 175.900 0.006 0.000 0.975 70 Y CA -0.738 57.354 58.100 -0.012 0.000 1.089 70 Y CB 1.891 40.343 38.460 -0.013 0.000 1.192 70 Y HN -0.103 nan 8.280 nan 0.000 0.454 71 G N 0.724 109.586 108.800 0.103 0.000 3.016 71 G HA2 0.287 4.247 3.960 -0.001 0.000 0.270 71 G HA3 0.287 4.247 3.960 -0.001 0.000 0.270 71 G C -1.726 173.272 174.900 0.163 0.000 1.352 71 G CA -0.720 44.465 45.100 0.142 0.000 1.060 71 G HN 0.494 nan 8.290 nan 0.000 0.538 72 Y N 0.669 121.072 120.300 0.172 0.000 2.385 72 Y HA 0.285 4.834 4.550 -0.001 0.000 0.346 72 Y C 1.189 177.202 175.900 0.189 0.000 1.270 72 Y CA 0.038 58.192 58.100 0.089 0.000 1.472 72 Y CB 0.499 38.986 38.460 0.045 0.000 1.354 72 Y HN 0.353 nan 8.280 nan 0.000 0.611 73 K N 2.385 122.134 120.400 -1.084 0.000 2.511 73 K HA 0.001 4.321 4.320 -0.001 0.000 0.280 73 K C 0.148 176.667 176.600 -0.134 0.000 1.008 73 K CA 0.325 56.243 56.287 -0.616 0.000 1.050 73 K CB 0.206 32.227 32.500 -0.799 0.000 0.889 73 K HN 0.583 nan 8.250 nan 0.000 0.484 74 S N 3.002 118.724 115.700 0.036 0.000 2.537 74 S HA -0.015 4.455 4.470 -0.001 0.000 0.286 74 S C -0.338 174.316 174.600 0.089 0.000 1.299 74 S CA -0.573 57.695 58.200 0.114 0.000 1.067 74 S CB 0.395 63.627 63.200 0.053 0.000 0.864 74 S HN 0.295 nan 8.310 nan 0.000 0.494 75 Q N 3.036 122.881 119.800 0.075 0.000 2.245 75 Q HA 0.216 4.556 4.340 -0.001 0.000 0.256 75 Q C 0.976 176.938 176.000 -0.062 0.000 0.942 75 Q CA -0.400 55.442 55.803 0.066 0.000 0.896 75 Q CB 1.406 30.213 28.738 0.116 0.000 1.272 75 Q HN 0.929 nan 8.270 nan 0.000 0.442 76 Q N 2.613 122.356 119.800 -0.095 0.000 2.062 76 Q HA -0.214 4.126 4.340 -0.001 0.000 0.209 76 Q C 0.608 176.385 176.000 -0.372 0.000 0.996 76 Q CA 1.985 57.690 55.803 -0.163 0.000 0.859 76 Q CB 0.221 28.821 28.738 -0.230 0.000 0.920 76 Q HN 0.446 nan 8.270 nan 0.000 0.415 77 K N -0.422 119.624 120.400 -0.590 0.000 2.555 77 K HA -0.029 4.291 4.320 -0.001 0.000 0.193 77 K C 1.422 177.780 176.600 -0.403 0.000 1.032 77 K CA 0.957 56.791 56.287 -0.755 0.000 1.004 77 K CB 0.282 32.361 32.500 -0.702 0.000 0.804 77 K HN 0.296 nan 8.250 nan 0.000 0.496 78 S N -2.641 112.859 115.700 -0.333 0.000 2.648 78 S HA 0.133 4.603 4.470 -0.001 0.000 0.270 78 S C 1.250 175.630 174.600 -0.366 0.000 1.080 78 S CA -0.056 57.902 58.200 -0.403 0.000 1.159 78 S CB 1.129 63.989 63.200 -0.567 0.000 1.091 78 S HN 0.196 nan 8.310 nan 0.000 0.605 79 G N -0.272 108.289 108.800 -0.399 0.000 4.162 79 G HA2 0.515 4.475 3.960 -0.001 0.000 0.252 79 G HA3 0.515 4.475 3.960 -0.001 0.000 0.252 79 G C 0.922 175.394 174.900 -0.714 0.000 1.064 79 G CA -0.022 44.581 45.100 -0.829 0.000 0.850 79 G HN 1.375 nan 8.290 nan 0.000 0.454 80 G N -0.646 107.991 108.800 -0.272 0.000 2.317 80 G HA2 0.342 4.302 3.960 -0.001 0.000 0.227 80 G HA3 0.342 4.302 3.960 -0.001 0.000 0.227 80 G C 1.018 176.053 174.900 0.225 0.000 1.042 80 G CA 0.899 45.980 45.100 -0.032 0.000 0.623 80 G HN 2.343 nan 8.290 nan 0.000 0.509 81 G N -0.891 107.982 108.800 0.121 0.000 2.592 81 G HA2 0.201 4.160 3.960 -0.001 0.000 0.685 81 G HA3 0.201 4.160 3.960 -0.001 0.000 0.685 81 G C -0.204 174.841 174.900 0.242 0.000 1.278 81 G CA 0.524 45.799 45.100 0.292 0.000 0.822 81 G HN 0.843 nan 8.290 nan 0.000 0.652 82 N N -0.113 118.725 118.700 0.230 0.000 2.362 82 N HA -0.008 4.732 4.740 -0.001 0.000 0.204 82 N C 1.568 177.167 175.510 0.148 0.000 1.166 82 N CA 0.897 54.028 53.050 0.136 0.000 0.831 82 N CB 0.015 38.547 38.487 0.074 0.000 1.008 82 N HN 0.793 nan 8.380 nan 0.000 0.472 83 H N -2.694 116.423 119.070 0.078 0.000 2.562 83 H HA 0.174 4.729 4.556 -0.001 0.000 0.267 83 H C 0.086 175.376 175.328 -0.064 0.000 0.959 83 H CA -0.401 55.632 56.048 -0.024 0.000 1.204 83 H CB -0.186 29.509 29.762 -0.111 0.000 1.430 83 H HN -0.062 nan 8.280 nan 0.000 0.545 84 F N 2.724 122.402 119.950 -0.453 0.000 2.518 84 F HA 0.215 4.741 4.527 -0.001 0.000 0.359 84 F C -1.703 174.041 175.800 -0.094 0.000 1.118 84 F CA -2.432 55.404 58.000 -0.274 0.000 1.287 84 F CB 0.368 39.207 39.000 -0.269 0.000 1.132 84 F HN 0.101 nan 8.300 nan 0.000 0.587 85 P HA 0.271 nan 4.420 nan 0.000 0.272 85 P C 0.672 178.031 177.300 0.099 0.000 1.240 85 P CA 0.567 63.719 63.100 0.086 0.000 0.791 85 P CB 0.901 32.640 31.700 0.064 0.000 0.978 86 G N -0.134 108.707 108.800 0.069 0.000 2.640 86 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.226 86 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.226 86 G C 0.545 175.481 174.900 0.060 0.000 1.222 86 G CA 0.440 45.576 45.100 0.060 0.000 0.729 86 G HN 0.885 nan 8.290 nan 0.000 0.516 87 T N 1.602 116.197 114.554 0.067 0.000 2.867 87 T HA 0.483 4.833 4.350 -0.001 0.000 0.297 87 T C 0.025 174.759 174.700 0.058 0.000 0.989 87 T CA 1.462 63.593 62.100 0.052 0.000 1.159 87 T CB 0.577 69.469 68.868 0.040 0.000 0.928 87 T HN 0.707 nan 8.240 nan 0.000 0.538 88 T N 5.310 119.909 114.554 0.075 0.000 2.934 88 T HA 0.455 4.804 4.350 -0.001 0.000 0.328 88 T C -0.484 174.299 174.700 0.138 0.000 1.068 88 T CA -0.709 61.463 62.100 0.120 0.000 1.018 88 T CB 0.951 69.956 68.868 0.229 0.000 1.009 88 T HN 0.662 nan 8.240 nan 0.000 0.471 89 S N 2.785 118.512 115.700 0.044 0.000 2.638 89 S HA 0.724 5.193 4.470 -0.001 0.000 0.298 89 S C -0.017 174.568 174.600 -0.026 0.000 1.111 89 S CA -0.953 57.249 58.200 0.002 0.000 1.027 89 S CB 1.042 64.185 63.200 -0.094 0.000 1.064 89 S HN 0.476 nan 8.310 nan 0.000 0.525 90 L N 1.072 122.284 121.223 -0.017 0.000 2.358 90 L HA 0.522 4.861 4.340 -0.001 0.000 0.268 90 L C -0.215 176.629 176.870 -0.043 0.000 1.032 90 L CA -1.110 53.714 54.840 -0.026 0.000 0.805 90 L CB 0.677 42.744 42.059 0.013 0.000 1.253 90 L HN 0.465 nan 8.230 nan 0.000 0.452 91 D N 0.432 120.814 120.400 -0.029 0.000 2.344 91 D HA 0.127 4.767 4.640 -0.001 0.000 0.244 91 D C 0.972 177.255 176.300 -0.029 0.000 1.134 91 D CA 0.278 54.277 54.000 -0.003 0.000 0.930 91 D CB 1.597 42.392 40.800 -0.008 0.000 1.175 91 D HN 0.686 nan 8.370 nan 0.000 0.437 92 G N 0.874 109.609 108.800 -0.108 0.000 2.469 92 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 92 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 92 G C 1.383 176.201 174.900 -0.137 0.000 1.150 92 G CA 1.224 46.009 45.100 -0.526 0.000 0.763 92 G HN 0.534 nan 8.290 nan 0.000 0.561 93 A N 0.096 122.903 122.820 -0.021 0.000 1.972 93 A HA 0.024 4.344 4.320 -0.001 0.000 0.219 93 A C 2.533 180.125 177.584 0.012 0.000 1.169 93 A CA 2.385 54.435 52.037 0.022 0.000 0.635 93 A CB -0.731 18.281 19.000 0.020 0.000 0.810 93 A HN 0.320 nan 8.150 nan 0.000 0.446 94 T N -0.026 114.525 114.554 -0.005 0.000 2.812 94 T HA -0.082 4.267 4.350 -0.001 0.000 0.264 94 T C 1.821 176.531 174.700 0.017 0.000 1.042 94 T CA 1.344 63.443 62.100 -0.001 0.000 1.140 94 T CB -0.308 68.551 68.868 -0.014 0.000 0.870 94 T HN 0.294 nan 8.240 nan 0.000 0.445 95 L N 1.358 122.593 121.223 0.020 0.000 2.005 95 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 95 L C 2.497 179.415 176.870 0.080 0.000 1.072 95 L CA 1.906 56.782 54.840 0.061 0.000 0.744 95 L CB -1.417 40.686 42.059 0.073 0.000 0.895 95 L HN 0.149 nan 8.230 nan 0.000 0.433 96 T N -0.426 114.183 114.554 0.092 0.000 2.720 96 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 96 T C 1.631 176.361 174.700 0.049 0.000 1.037 96 T CA 1.366 63.525 62.100 0.098 0.000 1.144 96 T CB -0.819 68.124 68.868 0.124 0.000 0.864 96 T HN 0.613 nan 8.240 nan 0.000 0.444 97 G N 0.598 109.419 108.800 0.033 0.000 2.403 97 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 97 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 97 G C 1.715 176.621 174.900 0.009 0.000 1.154 97 G CA 1.208 46.316 45.100 0.013 0.000 0.784 97 G HN 0.427 nan 8.290 nan 0.000 0.538 98 T N 0.905 115.472 114.554 0.021 0.000 2.720 98 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 98 T C 2.537 177.250 174.700 0.020 0.000 1.037 98 T CA 1.287 63.401 62.100 0.023 0.000 1.144 98 T CB -0.200 68.693 68.868 0.041 0.000 0.864 98 T HN 0.066 nan 8.240 nan 0.000 0.444 99 V N 1.375 121.307 119.914 0.029 0.000 2.358 99 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 99 V C 2.616 178.701 176.094 -0.015 0.000 1.047 99 V CA 1.817 64.130 62.300 0.022 0.000 1.035 99 V CB -0.633 31.214 31.823 0.041 0.000 0.658 99 V HN 0.503 nan 8.190 nan 0.000 0.452 100 Q N -0.272 119.514 119.800 -0.023 0.000 2.119 100 Q HA -0.246 4.094 4.340 -0.001 0.000 0.201 100 Q C 1.852 177.810 176.000 -0.071 0.000 0.972 100 Q CA 1.993 57.761 55.803 -0.057 0.000 0.847 100 Q CB -0.088 28.624 28.738 -0.043 0.000 0.903 100 Q HN 0.612 nan 8.270 nan 0.000 0.433 101 D N 0.481 120.853 120.400 -0.047 0.000 2.117 101 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 101 D C 1.911 178.171 176.300 -0.065 0.000 0.982 101 D CA 0.991 54.961 54.000 -0.051 0.000 0.828 101 D CB -0.129 40.653 40.800 -0.030 0.000 0.967 101 D HN 0.353 nan 8.370 nan 0.000 0.464 102 I N 0.625 121.167 120.570 -0.047 0.000 2.226 102 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 102 I C 2.305 178.376 176.117 -0.075 0.000 1.100 102 I CA 0.712 61.986 61.300 -0.043 0.000 1.374 102 I CB -0.077 37.922 38.000 -0.001 0.000 1.057 102 I HN -0.041 nan 8.210 nan 0.000 0.413 103 I N 0.273 120.780 120.570 -0.105 0.000 2.252 103 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 103 I C 2.754 178.701 176.117 -0.283 0.000 1.102 103 I CA 1.161 62.334 61.300 -0.213 0.000 1.385 103 I CB -0.357 37.455 38.000 -0.313 0.000 1.064 103 I HN 0.167 nan 8.210 nan 0.000 0.414 104 R N 0.908 121.279 120.500 -0.216 0.000 2.081 104 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 104 R C 2.224 178.427 176.300 -0.163 0.000 1.131 104 R CA 1.385 57.374 56.100 -0.185 0.000 0.960 104 R CB -0.015 30.208 30.300 -0.127 0.000 0.856 104 R HN 0.281 nan 8.270 nan 0.000 0.436 105 E N 0.526 120.617 120.200 -0.180 0.000 2.072 105 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 105 E C 2.091 178.371 176.600 -0.534 0.000 0.985 105 E CA 1.032 57.261 56.400 -0.286 0.000 0.801 105 E CB -0.083 29.467 29.700 -0.250 0.000 0.750 105 E HN 0.425 nan 8.360 nan 0.000 0.452 106 L N 0.448 121.485 121.223 -0.311 0.000 2.046 106 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 106 L C 2.579 179.527 176.870 0.130 0.000 1.077 106 L CA 1.129 55.922 54.840 -0.078 0.000 0.747 106 L CB -0.559 41.623 42.059 0.205 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 A N -0.040 122.866 122.820 0.143 0.000 1.972 107 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 107 A C 2.437 180.093 177.584 0.121 0.000 1.169 107 A CA 1.588 53.767 52.037 0.235 0.000 0.635 107 A CB -0.552 18.502 19.000 0.090 0.000 0.810 107 A HN 0.348 nan 8.150 nan 0.000 0.446 108 R N -0.966 119.552 120.500 0.030 0.000 2.075 108 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 108 R C 1.929 178.342 176.300 0.189 0.000 1.126 108 R CA 1.681 57.821 56.100 0.067 0.000 0.963 108 R CB -0.474 29.839 30.300 0.022 0.000 0.858 108 R HN 0.789 nan 8.270 nan 0.000 0.435 109 H N -1.861 117.281 119.070 0.119 0.000 2.422 109 H HA -0.052 4.504 4.556 -0.001 0.000 0.298 109 H C 1.172 176.546 175.328 0.077 0.000 1.098 109 H CA 0.587 56.720 56.048 0.141 0.000 1.315 109 H CB 0.259 30.172 29.762 0.251 0.000 1.382 109 H HN 0.633 nan 8.280 nan 0.000 0.523 110 G N 0.009 108.933 108.800 0.207 0.000 2.211 110 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.201 110 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.201 110 G C 0.201 175.132 174.900 0.053 0.000 0.997 110 G CA 0.119 45.279 45.100 0.100 0.000 0.652 110 G HN 0.187 nan 8.290 nan 0.000 0.500 111 V N 1.394 121.365 119.914 0.096 0.000 2.872 111 V HA 0.461 4.581 4.120 -0.001 0.000 0.307 111 V C 1.327 177.301 176.094 -0.201 0.000 1.072 111 V CA 0.418 62.702 62.300 -0.025 0.000 1.148 111 V CB 1.388 33.258 31.823 0.077 0.000 0.954 111 V HN 0.352 nan 8.190 nan 0.000 0.490 112 R N 2.709 122.909 120.500 -0.501 0.000 2.519 112 R HA 0.290 4.629 4.340 -0.001 0.000 0.375 112 R C -0.141 175.589 176.300 -0.951 0.000 0.926 112 R CA -0.154 55.447 56.100 -0.833 0.000 1.166 112 R CB 0.662 30.767 30.300 -0.326 0.000 1.626 112 R HN 0.604 nan 8.270 nan 0.000 0.529 113 R N 0.868 120.869 120.500 -0.831 0.000 2.502 113 R HA 0.449 4.789 4.340 -0.001 0.000 0.298 113 R C -1.372 174.539 176.300 -0.648 0.000 1.018 113 R CA -0.745 54.814 56.100 -0.903 0.000 0.899 113 R CB 2.127 31.715 30.300 -1.186 0.000 1.181 113 R HN -0.136 nan 8.270 nan 0.000 0.444 114 L N 2.369 123.416 121.223 -0.294 0.000 2.422 114 L HA 0.598 4.938 4.340 -0.001 0.000 0.264 114 L C -1.519 175.464 176.870 0.187 0.000 0.984 114 L CA -0.735 54.109 54.840 0.008 0.000 0.819 114 L CB 2.493 44.693 42.059 0.235 0.000 1.330 114 L HN 0.331 nan 8.230 nan 0.000 0.410 115 V N 5.829 125.833 119.914 0.149 0.000 2.409 115 V HA 0.474 4.593 4.120 -0.001 0.000 0.291 115 V C -0.269 175.892 176.094 0.111 0.000 1.020 115 V CA -0.450 61.956 62.300 0.177 0.000 0.848 115 V CB 1.495 33.409 31.823 0.151 0.000 0.990 115 V HN 0.631 nan 8.190 nan 0.000 0.430 116 L N 5.437 126.722 121.223 0.104 0.000 2.272 116 L HA 0.579 4.919 4.340 -0.001 0.000 0.289 116 L C -0.089 176.812 176.870 0.051 0.000 1.032 116 L CA -0.026 54.860 54.840 0.077 0.000 0.810 116 L CB 1.366 43.470 42.059 0.075 0.000 1.205 116 L HN 0.629 nan 8.230 nan 0.000 0.422 117 M N 5.443 125.073 119.600 0.049 0.000 2.036 117 M HA 0.265 4.744 4.480 -0.001 0.000 0.337 117 M C -0.570 175.771 176.300 0.068 0.000 1.012 117 M CA -0.210 55.113 55.300 0.038 0.000 0.962 117 M CB 0.604 33.223 32.600 0.032 0.000 1.423 117 M HN 0.584 nan 8.290 nan 0.000 0.405 118 N N 2.372 121.086 118.700 0.022 0.000 2.514 118 N HA 0.266 5.006 4.740 -0.001 0.000 0.277 118 N C 0.513 176.089 175.510 0.111 0.000 1.126 118 N CA 0.160 53.247 53.050 0.061 0.000 0.978 118 N CB 1.197 39.679 38.487 -0.008 0.000 1.106 118 N HN 0.907 nan 8.380 nan 0.000 0.461 119 G N 1.213 110.211 108.800 0.330 0.000 3.228 119 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.245 119 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.245 119 G C -0.259 175.093 174.900 0.753 0.000 1.051 119 G CA 0.038 45.510 45.100 0.621 0.000 0.809 119 G HN 0.725 nan 8.290 nan 0.000 0.531 120 H N -0.814 118.547 119.070 0.485 0.000 2.708 120 H HA 0.381 4.937 4.556 -0.001 0.000 0.320 120 H C 0.641 176.274 175.328 0.509 0.000 0.991 120 H CA -1.154 55.173 56.048 0.464 0.000 1.243 120 H CB 0.847 30.805 29.762 0.327 0.000 1.446 120 H HN 0.014 nan 8.280 nan 0.000 0.502 121 Y N 3.619 123.971 120.300 0.088 0.000 2.096 121 Y HA -0.323 4.227 4.550 -0.001 0.000 0.278 121 Y C 1.594 177.489 175.900 -0.009 0.000 1.192 121 Y CA 2.485 60.654 58.100 0.114 0.000 1.143 121 Y CB 0.292 38.714 38.460 -0.065 0.000 0.963 121 Y HN 0.736 nan 8.280 nan 0.000 0.505 122 E N -0.141 120.025 120.200 -0.056 0.000 2.338 122 E HA -0.162 4.188 4.350 -0.001 0.000 0.197 122 E C 1.671 178.469 176.600 0.329 0.000 1.007 122 E CA 0.957 57.463 56.400 0.176 0.000 0.849 122 E CB -0.220 29.637 29.700 0.261 0.000 0.774 122 E HN 0.485 nan 8.360 nan 0.000 0.506 123 N N 0.040 118.929 118.700 0.314 0.000 2.309 123 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 123 N C 1.445 177.096 175.510 0.235 0.000 1.018 123 N CA 0.858 54.139 53.050 0.385 0.000 0.876 123 N CB -0.242 38.459 38.487 0.357 0.000 0.972 123 N HN 0.021 nan 8.380 nan 0.000 0.434 124 S N 1.406 117.150 115.700 0.074 0.000 2.422 124 S HA -0.212 4.257 4.470 -0.001 0.000 0.248 124 S C 1.880 176.413 174.600 -0.112 0.000 1.069 124 S CA 1.455 59.626 58.200 -0.049 0.000 1.214 124 S CB -0.264 62.851 63.200 -0.142 0.000 1.122 124 S HN 0.296 nan 8.310 nan 0.000 0.432 125 M N 0.029 119.471 119.600 -0.263 0.000 2.279 125 M HA 0.037 4.516 4.480 -0.001 0.000 0.264 125 M C 1.862 177.870 176.300 -0.487 0.000 1.062 125 M CA 1.252 56.298 55.300 -0.423 0.000 1.099 125 M CB -1.526 30.718 32.600 -0.593 0.000 1.394 125 M HN 0.302 nan 8.290 nan 0.000 0.426 126 F N -0.068 119.826 119.950 -0.094 0.000 2.293 126 F HA -0.033 4.494 4.527 -0.001 0.000 0.297 126 F C 2.282 178.066 175.800 -0.027 0.000 1.089 126 F CA 0.603 58.558 58.000 -0.075 0.000 1.377 126 F CB -0.733 38.214 39.000 -0.089 0.000 1.051 126 F HN 0.020 nan 8.300 nan 0.000 0.511 127 I N -0.657 119.985 120.570 0.121 0.000 2.252 127 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 127 I C 2.275 178.402 176.117 0.017 0.000 1.102 127 I CA 0.722 62.067 61.300 0.074 0.000 1.385 127 I CB -0.474 37.566 38.000 0.067 0.000 1.064 127 I HN -0.067 nan 8.210 nan 0.000 0.414 128 V N 0.848 120.745 119.914 -0.028 0.000 2.295 128 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 128 V C 2.537 178.602 176.094 -0.048 0.000 1.049 128 V CA 2.255 64.525 62.300 -0.050 0.000 1.024 128 V CB -0.569 31.200 31.823 -0.090 0.000 0.648 128 V HN 0.435 nan 8.190 nan 0.000 0.447 129 E N 0.775 120.941 120.200 -0.056 0.000 2.110 129 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 129 E C 2.155 178.745 176.600 -0.018 0.000 0.988 129 E CA 1.520 57.896 56.400 -0.039 0.000 0.804 129 E CB -0.697 28.983 29.700 -0.034 0.000 0.745 129 E HN 0.491 nan 8.360 nan 0.000 0.458 130 G N 0.359 109.162 108.800 0.004 0.000 2.408 130 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 130 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 130 G C 1.643 176.522 174.900 -0.035 0.000 1.150 130 G CA 0.868 45.966 45.100 -0.002 0.000 0.776 130 G HN 0.312 nan 8.290 nan 0.000 0.542 131 I N 0.568 121.120 120.570 -0.030 0.000 2.163 131 I HA -0.100 4.070 4.170 -0.001 0.000 0.240 131 I C 2.405 178.482 176.117 -0.066 0.000 1.081 131 I CA 1.492 62.766 61.300 -0.044 0.000 1.353 131 I CB -0.222 37.772 38.000 -0.009 0.000 1.054 131 I HN 0.128 nan 8.210 nan 0.000 0.407 132 D N 0.931 121.299 120.400 -0.055 0.000 2.123 132 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 132 D C 2.287 178.531 176.300 -0.092 0.000 0.992 132 D CA 1.347 55.308 54.000 -0.066 0.000 0.833 132 D CB 0.007 40.774 40.800 -0.054 0.000 0.954 132 D HN 0.197 nan 8.370 nan 0.000 0.455 133 L N -0.022 121.152 121.223 -0.080 0.000 2.046 133 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 133 L C 2.610 179.398 176.870 -0.137 0.000 1.077 133 L CA 1.129 55.914 54.840 -0.092 0.000 0.747 133 L CB -0.619 41.407 42.059 -0.055 0.000 0.896 133 L HN 0.113 nan 8.230 nan 0.000 0.432 134 A N 0.219 122.955 122.820 -0.140 0.000 1.902 134 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 134 A C 2.233 179.672 177.584 -0.241 0.000 1.181 134 A CA 1.391 53.312 52.037 -0.193 0.000 0.623 134 A CB -0.696 18.172 19.000 -0.221 0.000 0.818 134 A HN 0.361 nan 8.150 nan 0.000 0.443 135 L N -1.259 119.835 121.223 -0.215 0.000 2.083 135 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 135 L C 2.786 179.504 176.870 -0.253 0.000 1.083 135 L CA 1.755 56.473 54.840 -0.204 0.000 0.752 135 L CB -0.507 41.483 42.059 -0.116 0.000 0.899 135 L HN 0.488 nan 8.230 nan 0.000 0.433 136 R N 0.474 120.802 120.500 -0.287 0.000 2.081 136 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 136 R C 2.181 177.997 176.300 -0.806 0.000 1.131 136 R CA 1.543 57.370 56.100 -0.456 0.000 0.960 136 R CB -0.062 30.021 30.300 -0.361 0.000 0.856 136 R HN 0.317 nan 8.270 nan 0.000 0.436 137 E N -0.174 119.700 120.200 -0.543 0.000 2.051 137 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 137 E C 1.820 178.255 176.600 -0.275 0.000 0.991 137 E CA 1.099 57.255 56.400 -0.406 0.000 0.799 137 E CB 0.030 29.622 29.700 -0.179 0.000 0.748 137 E HN 0.162 nan 8.360 nan 0.000 0.449 138 L N 1.061 122.128 121.223 -0.260 0.000 2.013 138 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 138 L C 2.290 179.013 176.870 -0.244 0.000 1.073 138 L CA 1.710 56.427 54.840 -0.204 0.000 0.753 138 L CB -0.699 41.238 42.059 -0.203 0.000 0.890 138 L HN 0.080 nan 8.230 nan 0.000 0.432 139 R N -1.793 118.507 120.500 -0.333 0.000 2.105 139 R HA -0.207 4.132 4.340 -0.001 0.000 0.239 139 R C 2.336 178.576 176.300 -0.101 0.000 1.135 139 R CA 1.665 57.533 56.100 -0.388 0.000 0.967 139 R CB -0.533 29.610 30.300 -0.261 0.000 0.861 139 R HN 0.443 nan 8.270 nan 0.000 0.442 140 Y N -0.041 120.196 120.300 -0.105 0.000 2.207 140 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 140 Y C 2.307 178.179 175.900 -0.048 0.000 1.156 140 Y CA 0.196 58.264 58.100 -0.053 0.000 1.182 140 Y CB -0.054 38.381 38.460 -0.042 0.000 0.979 140 Y HN 0.160 nan 8.280 nan 0.000 0.521 141 A N 0.009 122.879 122.820 0.084 0.000 2.259 141 A HA 0.305 4.624 4.320 -0.001 0.000 0.208 141 A C 1.889 179.486 177.584 0.022 0.000 1.201 141 A CA 0.855 52.916 52.037 0.040 0.000 0.824 141 A CB -1.082 17.924 19.000 0.011 0.000 0.838 141 A HN 0.609 nan 8.150 nan 0.000 0.485 142 G N -0.902 107.900 108.800 0.004 0.000 2.162 142 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 142 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 142 G C 0.098 175.019 174.900 0.035 0.000 0.976 142 G CA 0.410 45.554 45.100 0.073 0.000 0.655 142 G HN 0.520 nan 8.290 nan 0.000 0.533 143 I N 0.649 121.145 120.570 -0.125 0.000 2.304 143 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 143 I C 0.869 176.870 176.117 -0.192 0.000 1.018 143 I CA -0.800 60.475 61.300 -0.040 0.000 1.260 143 I CB 1.092 39.098 38.000 0.011 0.000 1.390 143 I HN 0.129 nan 8.210 nan 0.000 0.475 144 H N 2.621 121.734 119.070 0.071 0.000 2.893 144 H HA 0.068 4.623 4.556 -0.001 0.000 0.270 144 H C 0.321 175.700 175.328 0.086 0.000 1.095 144 H CA -0.212 55.877 56.048 0.069 0.000 1.186 144 H CB 0.153 29.944 29.762 0.048 0.000 1.562 144 H HN 0.577 nan 8.280 nan 0.000 0.536 145 D N -0.020 120.496 120.400 0.193 0.000 2.463 145 D HA -0.034 4.605 4.640 -0.001 0.000 0.224 145 D C -0.108 176.267 176.300 0.125 0.000 1.174 145 D CA -0.488 53.595 54.000 0.139 0.000 0.829 145 D CB -0.613 40.243 40.800 0.093 0.000 0.993 145 D HN 0.159 nan 8.370 nan 0.000 0.497 146 F N 1.816 121.796 119.950 0.050 0.000 2.438 146 F HA 0.279 4.805 4.527 -0.000 0.000 0.356 146 F C 0.440 176.287 175.800 0.079 0.000 1.099 146 F CA -0.385 57.642 58.000 0.045 0.000 1.185 146 F CB 0.851 39.856 39.000 0.010 0.000 1.115 146 F HN -0.272 nan 8.300 nan 0.000 0.526 147 K N 5.228 125.705 120.400 0.128 0.000 2.324 147 K HA 0.711 5.031 4.320 -0.001 0.000 0.253 147 K C -1.996 174.826 176.600 0.370 0.000 0.932 147 K CA -0.713 55.735 56.287 0.268 0.000 0.799 147 K CB 1.864 34.535 32.500 0.284 0.000 1.154 147 K HN 0.479 nan 8.250 nan 0.000 0.425 148 V N 3.317 123.426 119.914 0.325 0.000 2.735 148 V HA 0.465 4.584 4.120 -0.001 0.000 0.310 148 V C -0.925 175.283 176.094 0.190 0.000 1.061 148 V CA -0.961 61.530 62.300 0.318 0.000 0.913 148 V CB 1.939 33.919 31.823 0.262 0.000 1.005 148 V HN 0.542 nan 8.190 nan 0.000 0.428 149 V N 4.532 124.566 119.914 0.200 0.000 2.444 149 V HA 0.547 4.666 4.120 -0.001 0.000 0.294 149 V C -0.388 175.765 176.094 0.097 0.000 1.022 149 V CA -0.531 61.820 62.300 0.084 0.000 0.850 149 V CB 1.943 33.779 31.823 0.023 0.000 0.992 149 V HN 0.642 nan 8.190 nan 0.000 0.426 150 V N 6.493 126.439 119.914 0.053 0.000 2.513 150 V HA 0.792 4.912 4.120 -0.001 0.000 0.299 150 V C -0.432 175.671 176.094 0.014 0.000 1.035 150 V CA -0.602 61.718 62.300 0.033 0.000 0.889 150 V CB 1.491 33.319 31.823 0.009 0.000 0.988 150 V HN 0.834 nan 8.190 nan 0.000 0.440 151 L N 1.640 122.859 121.223 -0.006 0.000 2.710 151 L HA 0.801 5.140 4.340 -0.001 0.000 0.260 151 L C -0.632 176.139 176.870 -0.165 0.000 0.993 151 L CA -0.517 54.306 54.840 -0.028 0.000 0.877 151 L CB 2.046 44.203 42.059 0.164 0.000 1.461 151 L HN 0.338 nan 8.230 nan 0.000 0.413 152 S N 0.447 115.913 115.700 -0.390 0.000 2.433 152 S HA 0.352 4.822 4.470 -0.001 0.000 0.310 152 S C 0.440 174.535 174.600 -0.843 0.000 1.097 152 S CA -0.310 57.345 58.200 -0.908 0.000 1.103 152 S CB 0.638 62.868 63.200 -1.617 0.000 0.992 152 S HN 0.827 nan 8.310 nan 0.000 0.469 153 Y N 1.957 121.939 120.300 -0.530 0.000 2.193 153 Y HA -0.207 4.342 4.550 -0.001 0.000 0.285 153 Y C 1.715 177.562 175.900 -0.088 0.000 1.166 153 Y CA 1.477 59.453 58.100 -0.207 0.000 1.181 153 Y CB -0.919 37.501 38.460 -0.068 0.000 0.976 153 Y HN 0.837 nan 8.280 nan 0.000 0.520 154 W N 1.221 122.083 121.300 -0.731 0.000 2.468 154 W HA 0.015 4.675 4.660 -0.001 0.000 0.262 154 W C 0.904 176.991 176.519 -0.720 0.000 1.241 154 W CA 0.674 57.500 57.345 -0.865 0.000 1.232 154 W CB -0.849 27.535 29.460 -1.793 0.000 1.124 154 W HN -0.028 nan 8.180 nan 0.000 0.597 155 D N 0.514 120.569 120.400 -0.574 0.000 2.348 155 D HA -0.112 4.528 4.640 -0.001 0.000 0.216 155 D C 1.032 177.296 176.300 -0.061 0.000 0.970 155 D CA 0.895 54.747 54.000 -0.246 0.000 0.889 155 D CB -0.513 40.101 40.800 -0.310 0.000 0.912 155 D HN 0.233 nan 8.370 nan 0.000 0.524 156 F N 0.209 120.131 119.950 -0.047 0.000 2.797 156 F HA 0.037 4.563 4.527 -0.001 0.000 0.302 156 F C 1.041 176.923 175.800 0.138 0.000 1.130 156 F CA 0.074 58.105 58.000 0.052 0.000 1.387 156 F CB 0.344 39.377 39.000 0.054 0.000 1.107 156 F HN -0.291 nan 8.300 nan 0.000 0.577 157 V N 0.827 120.946 119.914 0.341 0.000 2.174 157 V HA 0.115 4.234 4.120 -0.001 0.000 0.259 157 V C 0.840 177.116 176.094 0.304 0.000 1.261 157 V CA 0.017 62.544 62.300 0.378 0.000 1.137 157 V CB 0.260 32.431 31.823 0.582 0.000 1.290 157 V HN 0.226 nan 8.190 nan 0.000 0.486 158 K N 0.749 121.261 120.400 0.187 0.000 2.262 158 K HA 0.106 4.426 4.320 -0.001 0.000 0.200 158 K C 0.673 177.323 176.600 0.084 0.000 1.058 158 K CA -0.117 56.243 56.287 0.123 0.000 0.974 158 K CB 0.261 32.797 32.500 0.062 0.000 0.910 158 K HN 0.554 nan 8.250 nan 0.000 0.484 159 D N 2.079 122.531 120.400 0.085 0.000 2.662 159 D HA -0.059 4.581 4.640 -0.001 0.000 0.237 159 D C -1.909 174.423 176.300 0.053 0.000 1.154 159 D CA -0.876 53.163 54.000 0.065 0.000 0.861 159 D CB 1.028 41.871 40.800 0.072 0.000 1.146 159 D HN -0.073 nan 8.370 nan 0.000 0.518 160 P HA -0.176 nan 4.420 nan 0.000 0.219 160 P C 0.813 178.136 177.300 0.037 0.000 1.146 160 P CA 1.461 64.580 63.100 0.032 0.000 0.808 160 P CB 0.147 31.865 31.700 0.030 0.000 0.779 161 A N -0.676 122.169 122.820 0.041 0.000 1.873 161 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 161 A C 2.280 179.894 177.584 0.050 0.000 1.186 161 A CA 1.841 53.903 52.037 0.041 0.000 0.616 161 A CB -1.627 17.396 19.000 0.038 0.000 0.823 161 A HN 0.031 nan 8.150 nan 0.000 0.442 162 V N 0.373 120.323 119.914 0.061 0.000 2.358 162 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 162 V C 2.416 178.562 176.094 0.086 0.000 1.047 162 V CA 1.906 64.252 62.300 0.077 0.000 1.035 162 V CB -0.788 31.096 31.823 0.102 0.000 0.658 162 V HN 0.551 nan 8.190 nan 0.000 0.452 163 I N -0.135 120.475 120.570 0.067 0.000 2.226 163 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 163 I C 2.714 178.899 176.117 0.114 0.000 1.100 163 I CA 1.891 63.218 61.300 0.044 0.000 1.374 163 I CB -0.462 37.480 38.000 -0.097 0.000 1.057 163 I HN 0.408 nan 8.210 nan 0.000 0.413 164 Q N 1.414 121.261 119.800 0.078 0.000 2.030 164 Q HA -0.299 4.040 4.340 -0.001 0.000 0.204 164 Q C 2.375 178.421 176.000 0.077 0.000 0.986 164 Q CA 2.059 57.912 55.803 0.083 0.000 0.843 164 Q CB -0.127 28.644 28.738 0.055 0.000 0.904 164 Q HN 0.320 nan 8.270 nan 0.000 0.420 165 R N -0.255 120.278 120.500 0.055 0.000 2.105 165 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 165 R C 2.304 178.608 176.300 0.007 0.000 1.135 165 R CA 1.180 57.299 56.100 0.031 0.000 0.967 165 R CB -0.233 30.084 30.300 0.029 0.000 0.861 165 R HN 0.289 nan 8.270 nan 0.000 0.442 166 L N -0.603 120.630 121.223 0.017 0.000 2.023 166 L HA -0.084 4.255 4.340 -0.001 0.000 0.205 166 L C 0.561 177.271 176.870 -0.267 0.000 1.073 166 L CA 1.706 56.483 54.840 -0.105 0.000 0.745 166 L CB -0.514 41.536 42.059 -0.015 0.000 0.900 166 L HN 0.232 nan 8.230 nan 0.000 0.435 167 Y N -0.418 119.899 120.300 0.029 0.000 2.723 167 Y HA 0.292 4.842 4.550 -0.001 0.000 0.374 167 Y C -1.914 174.010 175.900 0.040 0.000 1.062 167 Y CA -2.700 55.433 58.100 0.055 0.000 1.321 167 Y CB -0.155 38.370 38.460 0.110 0.000 1.405 167 Y HN 0.096 nan 8.280 nan 0.000 0.583 168 P HA 0.022 nan 4.420 nan 0.000 0.252 168 P C 0.307 177.651 177.300 0.073 0.000 1.635 168 P CA 0.890 64.032 63.100 0.071 0.000 1.206 168 P CB 0.291 32.009 31.700 0.031 0.000 1.911 169 E N 1.652 121.912 120.200 0.100 0.000 1.769 169 E HA 0.216 4.565 4.350 -0.001 0.000 0.172 169 E C 0.145 176.795 176.600 0.082 0.000 0.799 169 E CA 0.671 57.118 56.400 0.078 0.000 1.207 169 E CB -0.490 29.258 29.700 0.080 0.000 3.012 169 E HN 0.317 nan 8.360 nan 0.000 0.607 170 G N 0.872 109.739 108.800 0.112 0.000 2.785 170 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.686 170 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.686 170 G C -0.661 174.303 174.900 0.105 0.000 1.155 170 G CA -0.407 44.744 45.100 0.085 0.000 0.760 170 G HN 0.286 nan 8.290 nan 0.000 0.624 171 F N 2.493 122.339 119.950 -0.174 0.000 2.438 171 F HA 0.525 5.052 4.527 -0.001 0.000 0.356 171 F C 1.712 177.278 175.800 -0.390 0.000 1.099 171 F CA -1.117 56.612 58.000 -0.452 0.000 1.185 171 F CB 0.529 39.210 39.000 -0.532 0.000 1.115 171 F HN 0.387 nan 8.300 nan 0.000 0.526 172 L N 5.005 125.685 121.223 -0.905 0.000 2.162 172 L HA 0.318 4.657 4.340 -0.001 0.000 0.205 172 L C 1.003 177.225 176.870 -1.080 0.000 1.086 172 L CA 0.710 55.096 54.840 -0.757 0.000 0.778 172 L CB -0.754 41.028 42.059 -0.463 0.000 0.928 172 L HN 0.890 nan 8.230 nan 0.000 0.446 173 G N -2.700 104.868 108.800 -2.054 0.000 2.375 173 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.663 173 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.663 173 G C -0.750 173.591 174.900 -0.933 0.000 1.391 173 G CA -0.610 43.574 45.100 -1.527 0.000 0.949 173 G HN 0.141 nan 8.290 nan 0.000 0.646 174 W N -0.084 121.056 121.300 -0.268 0.000 2.465 174 W HA 0.062 4.721 4.660 -0.001 0.000 0.268 174 W C 1.969 178.273 176.519 -0.358 0.000 1.242 174 W CA 0.669 57.881 57.345 -0.223 0.000 1.248 174 W CB 0.142 29.529 29.460 -0.122 0.000 1.118 174 W HN 0.636 nan 8.180 nan 0.000 0.587 175 D N 1.097 121.404 120.400 -0.156 0.000 2.087 175 D HA -0.208 4.432 4.640 -0.001 0.000 0.192 175 D C 1.915 178.073 176.300 -0.237 0.000 0.993 175 D CA 1.819 55.626 54.000 -0.321 0.000 0.828 175 D CB -0.864 39.812 40.800 -0.207 0.000 0.968 175 D HN 0.330 nan 8.370 nan 0.000 0.448 176 I N -1.702 118.785 120.570 -0.139 0.000 3.749 176 I HA 0.138 4.307 4.170 -0.001 0.000 0.314 176 I C 0.403 176.527 176.117 0.012 0.000 1.267 176 I CA 0.207 61.488 61.300 -0.032 0.000 1.169 176 I CB 0.039 38.027 38.000 -0.021 0.000 1.009 176 I HN -0.334 nan 8.210 nan 0.000 0.444 177 E N 2.322 122.523 120.200 0.001 0.000 2.545 177 E HA 0.034 4.383 4.350 -0.001 0.000 0.271 177 E C -0.725 175.956 176.600 0.134 0.000 1.508 177 E CA 0.074 56.550 56.400 0.126 0.000 1.774 177 E CB -0.611 29.228 29.700 0.231 0.000 1.460 177 E HN 0.558 nan 8.360 nan 0.000 0.449 178 H N -0.990 118.094 119.070 0.023 0.000 2.595 178 H HA 0.401 4.957 4.556 -0.001 0.000 0.313 178 H C 1.068 176.437 175.328 0.068 0.000 1.023 178 H CA 0.473 56.520 56.048 -0.000 0.000 1.218 178 H CB 0.704 30.401 29.762 -0.109 0.000 1.403 178 H HN 0.292 nan 8.280 nan 0.000 0.477 179 G N 3.197 111.829 108.800 -0.281 0.000 2.155 179 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 179 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 179 G C 0.725 175.725 174.900 0.166 0.000 0.983 179 G CA 0.472 45.521 45.100 -0.086 0.000 0.676 179 G HN 1.043 nan 8.290 nan 0.000 0.528 180 G N -0.971 107.931 108.800 0.171 0.000 2.582 180 G HA2 0.502 4.462 3.960 -0.001 0.000 0.232 180 G HA3 0.502 4.462 3.960 -0.001 0.000 0.232 180 G C 1.368 176.401 174.900 0.221 0.000 1.458 180 G CA 0.697 45.908 45.100 0.186 0.000 1.062 180 G HN 0.680 nan 8.290 nan 0.000 0.566 181 V N -0.407 119.641 119.914 0.223 0.000 2.261 181 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 181 V C 2.344 178.566 176.094 0.214 0.000 1.047 181 V CA 2.057 64.447 62.300 0.150 0.000 1.015 181 V CB -0.914 30.931 31.823 0.036 0.000 0.642 181 V HN 0.507 nan 8.190 nan 0.000 0.446 182 F N 1.162 121.267 119.950 0.259 0.000 2.065 182 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 182 F C 2.497 178.463 175.800 0.277 0.000 1.112 182 F CA 2.435 60.633 58.000 0.330 0.000 1.212 182 F CB -0.181 39.160 39.000 0.568 0.000 0.975 182 F HN 0.203 nan 8.300 nan 0.000 0.476 183 E N -1.044 119.430 120.200 0.457 0.000 2.072 183 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 183 E C 2.103 178.804 176.600 0.168 0.000 0.982 183 E CA 1.592 58.188 56.400 0.327 0.000 0.803 183 E CB -0.327 29.595 29.700 0.369 0.000 0.755 183 E HN 0.377 nan 8.360 nan 0.000 0.453 184 T N 0.743 115.410 114.554 0.187 0.000 2.788 184 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 184 T C 2.135 176.885 174.700 0.085 0.000 1.044 184 T CA 1.240 63.439 62.100 0.166 0.000 1.139 184 T CB -0.148 68.871 68.868 0.251 0.000 0.867 184 T HN 0.016 nan 8.240 nan 0.000 0.454 185 S N 1.331 117.054 115.700 0.037 0.000 2.343 185 S HA -0.035 4.434 4.470 -0.001 0.000 0.219 185 S C 1.929 176.503 174.600 -0.044 0.000 1.033 185 S CA 0.827 59.013 58.200 -0.023 0.000 1.014 185 S CB -0.593 62.563 63.200 -0.074 0.000 0.915 185 S HN 0.264 nan 8.310 nan 0.000 0.435 186 L N 0.838 122.007 121.223 -0.090 0.000 2.187 186 L HA 0.003 4.342 4.340 -0.001 0.000 0.213 186 L C 2.108 178.975 176.870 -0.005 0.000 1.100 186 L CA 1.541 56.329 54.840 -0.087 0.000 0.765 186 L CB -0.474 41.500 42.059 -0.141 0.000 0.904 186 L HN 0.246 nan 8.230 nan 0.000 0.437 187 M N -1.625 117.996 119.600 0.034 0.000 2.288 187 M HA -0.058 4.421 4.480 -0.001 0.000 0.266 187 M C 1.878 178.216 176.300 0.063 0.000 1.072 187 M CA 1.583 56.929 55.300 0.078 0.000 1.132 187 M CB -0.290 32.350 32.600 0.067 0.000 1.386 187 M HN 0.219 nan 8.290 nan 0.000 0.432 188 L N -1.009 120.233 121.223 0.031 0.000 2.156 188 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 188 L C 2.169 179.029 176.870 -0.016 0.000 1.095 188 L CA 0.984 55.834 54.840 0.016 0.000 0.770 188 L CB -0.705 41.361 42.059 0.011 0.000 0.914 188 L HN 0.317 nan 8.230 nan 0.000 0.439 189 A N -1.110 121.689 122.820 -0.034 0.000 2.178 189 A HA 0.142 4.462 4.320 -0.001 0.000 0.211 189 A C 1.990 179.507 177.584 -0.112 0.000 1.157 189 A CA 0.621 52.621 52.037 -0.062 0.000 0.780 189 A CB -0.010 18.954 19.000 -0.060 0.000 0.828 189 A HN 0.359 nan 8.150 nan 0.000 0.476 190 L N -3.236 117.909 121.223 -0.129 0.000 2.515 190 L HA 0.235 4.574 4.340 -0.001 0.000 0.202 190 L C -0.116 176.368 176.870 -0.644 0.000 1.056 190 L CA 0.403 55.038 54.840 -0.342 0.000 0.847 190 L CB 0.459 42.391 42.059 -0.213 0.000 1.131 190 L HN 0.373 nan 8.230 nan 0.000 0.484 191 Y N -1.067 119.217 120.300 -0.027 0.000 2.511 191 Y HA 0.303 4.853 4.550 -0.001 0.000 0.356 191 Y C -2.007 173.881 175.900 -0.020 0.000 1.002 191 Y CA -1.831 56.253 58.100 -0.026 0.000 1.127 191 Y CB 0.179 38.619 38.460 -0.034 0.000 1.137 191 Y HN -0.077 nan 8.280 nan 0.000 0.652 192 P HA -0.173 nan 4.420 nan 0.000 0.216 192 P C 1.025 178.355 177.300 0.050 0.000 1.150 192 P CA 1.720 64.843 63.100 0.039 0.000 0.843 192 P CB 0.458 32.162 31.700 0.007 0.000 0.787 193 D N -0.700 119.734 120.400 0.057 0.000 2.178 193 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 193 D C 1.666 177.992 176.300 0.045 0.000 0.980 193 D CA 1.012 55.041 54.000 0.047 0.000 0.842 193 D CB -0.302 40.527 40.800 0.048 0.000 0.948 193 D HN 0.273 nan 8.370 nan 0.000 0.472 194 L N 0.561 121.820 121.223 0.059 0.000 2.599 194 L HA 0.103 4.442 4.340 -0.001 0.000 0.230 194 L C 0.668 177.544 176.870 0.010 0.000 1.141 194 L CA -0.084 54.768 54.840 0.020 0.000 0.877 194 L CB 0.541 42.598 42.059 -0.003 0.000 1.009 194 L HN -0.160 nan 8.230 nan 0.000 0.447 195 V N -0.602 119.335 119.914 0.038 0.000 2.638 195 V HA 0.440 4.559 4.120 -0.001 0.000 0.306 195 V C -1.765 174.375 176.094 0.077 0.000 1.052 195 V CA -0.462 61.871 62.300 0.055 0.000 0.885 195 V CB 2.488 34.356 31.823 0.076 0.000 0.999 195 V HN 0.102 nan 8.190 nan 0.000 0.424 196 D N 5.616 126.082 120.400 0.110 0.000 2.378 196 D HA 0.297 4.936 4.640 -0.001 0.000 0.265 196 D C 0.971 177.349 176.300 0.129 0.000 1.229 196 D CA -0.497 53.564 54.000 0.101 0.000 0.914 196 D CB 1.031 41.881 40.800 0.084 0.000 1.140 196 D HN 0.377 nan 8.370 nan 0.000 0.516 197 L N 2.135 123.413 121.223 0.092 0.000 2.270 197 L HA -0.138 4.201 4.340 -0.001 0.000 0.217 197 L C 1.587 178.468 176.870 0.019 0.000 1.107 197 L CA 1.534 56.398 54.840 0.040 0.000 0.772 197 L CB -0.493 41.572 42.059 0.011 0.000 0.902 197 L HN 0.605 nan 8.230 nan 0.000 0.439 198 E N -0.547 119.677 120.200 0.040 0.000 2.338 198 E HA -0.161 4.189 4.350 -0.001 0.000 0.197 198 E C 1.835 178.465 176.600 0.050 0.000 1.007 198 E CA 0.426 56.846 56.400 0.033 0.000 0.849 198 E CB 0.078 29.799 29.700 0.034 0.000 0.774 198 E HN 0.503 nan 8.360 nan 0.000 0.506 199 R N 0.378 120.931 120.500 0.088 0.000 2.317 199 R HA 0.099 4.438 4.340 -0.001 0.000 0.208 199 R C 0.180 176.549 176.300 0.114 0.000 0.914 199 R CA -0.148 56.031 56.100 0.131 0.000 1.060 199 R CB 0.543 30.955 30.300 0.187 0.000 1.015 199 R HN -0.082 nan 8.270 nan 0.000 0.498 200 V N 2.686 122.605 119.914 0.008 0.000 2.486 200 V HA -0.063 4.057 4.120 -0.001 0.000 0.290 200 V C 0.449 176.497 176.094 -0.077 0.000 0.991 200 V CA 0.499 62.710 62.300 -0.148 0.000 1.142 200 V CB 0.627 32.272 31.823 -0.297 0.000 0.926 200 V HN -0.017 nan 8.190 nan 0.000 0.472 201 V N 5.892 125.766 119.914 -0.066 0.000 2.338 201 V HA 0.103 4.223 4.120 -0.001 0.000 0.255 201 V C 0.704 176.813 176.094 0.024 0.000 1.082 201 V CA -0.282 61.994 62.300 -0.039 0.000 0.951 201 V CB 0.648 32.389 31.823 -0.136 0.000 1.102 201 V HN 0.885 nan 8.190 nan 0.000 0.489 202 D N 5.316 125.698 120.400 -0.029 0.000 2.423 202 D HA 0.099 4.739 4.640 -0.001 0.000 0.238 202 D C -0.129 176.173 176.300 0.003 0.000 1.142 202 D CA 0.476 54.424 54.000 -0.086 0.000 0.884 202 D CB 0.510 41.261 40.800 -0.081 0.000 1.199 202 D HN 0.839 nan 8.370 nan 0.000 0.438 203 H N -0.630 118.410 119.070 -0.050 0.000 2.987 203 H HA 0.371 4.926 4.556 -0.001 0.000 0.316 203 H C -3.028 172.274 175.328 -0.044 0.000 1.380 203 H CA -1.552 54.469 56.048 -0.045 0.000 1.160 203 H CB 0.120 29.854 29.762 -0.046 0.000 1.865 203 H HN 0.112 nan 8.280 nan 0.000 0.521 204 P HA 0.205 nan 4.420 nan 0.000 0.271 204 P C -2.529 174.800 177.300 0.049 0.000 1.218 204 P CA -0.990 62.114 63.100 0.007 0.000 0.780 204 P CB -0.115 31.587 31.700 0.003 0.000 0.901 205 P HA 0.013 nan 4.420 nan 0.000 0.264 205 P C -0.463 176.813 177.300 -0.041 0.000 1.183 205 P CA 0.421 63.506 63.100 -0.024 0.000 0.763 205 P CB 0.192 31.851 31.700 -0.069 0.000 0.807 206 A N 3.267 126.067 122.820 -0.033 0.000 2.477 206 A HA 0.377 4.697 4.320 -0.001 0.000 0.246 206 A C 0.355 177.689 177.584 -0.418 0.000 1.078 206 A CA 0.692 52.585 52.037 -0.239 0.000 0.770 206 A CB -0.282 18.634 19.000 -0.139 0.000 1.011 206 A HN 0.491 nan 8.150 nan 0.000 0.494 207 T N 1.826 115.974 114.554 -0.677 0.000 2.893 207 T HA 0.704 5.054 4.350 -0.001 0.000 0.291 207 T C -1.059 173.114 174.700 -0.877 0.000 1.028 207 T CA 0.049 61.824 62.100 -0.543 0.000 0.995 207 T CB 0.592 69.287 68.868 -0.288 0.000 1.051 207 T HN 0.415 nan 8.240 nan 0.000 0.470 208 F N 1.215 121.091 119.950 -0.124 0.000 2.613 208 F HA 0.543 5.070 4.527 -0.001 0.000 0.310 208 F C -2.209 173.457 175.800 -0.223 0.000 1.085 208 F CA -2.155 55.740 58.000 -0.175 0.000 0.945 208 F CB 0.757 39.649 39.000 -0.179 0.000 1.298 208 F HN 0.347 nan 8.300 nan 0.000 0.455 209 P HA 0.202 nan 4.420 nan 0.000 0.271 209 P C -2.406 174.700 177.300 -0.324 0.000 1.244 209 P CA -1.092 61.802 63.100 -0.344 0.000 0.793 209 P CB 0.010 31.221 31.700 -0.814 0.000 0.984 210 P HA 0.081 nan 4.420 nan 0.000 0.271 210 P C -1.085 176.260 177.300 0.076 0.000 1.535 210 P CA 0.400 63.489 63.100 -0.020 0.000 0.820 210 P CB -0.752 30.988 31.700 0.067 0.000 1.606 211 Y N -4.097 116.219 120.300 0.027 0.000 2.725 211 Y HA 0.668 5.217 4.550 -0.001 0.000 0.333 211 Y C -1.300 174.594 175.900 -0.010 0.000 1.242 211 Y CA -1.621 56.490 58.100 0.018 0.000 1.059 211 Y CB 0.593 39.067 38.460 0.023 0.000 1.306 211 Y HN -0.336 nan 8.280 nan 0.000 0.454 212 D N 0.547 121.108 120.400 0.269 0.000 2.433 212 D HA 0.659 5.298 4.640 -0.001 0.000 0.236 212 D C -1.351 175.019 176.300 0.118 0.000 1.026 212 D CA -0.388 53.654 54.000 0.070 0.000 0.884 212 D CB 3.017 43.835 40.800 0.030 0.000 1.384 212 D HN 0.465 nan 8.370 nan 0.000 0.477 213 V N 2.220 122.053 119.914 -0.136 0.000 2.656 213 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 213 V C -0.898 174.932 176.094 -0.440 0.000 1.051 213 V CA -0.655 61.583 62.300 -0.104 0.000 0.893 213 V CB 1.577 33.402 31.823 0.004 0.000 0.999 213 V HN 0.390 nan 8.190 nan 0.000 0.426 214 F N 2.682 122.657 119.950 0.041 0.000 2.565 214 F HA 0.675 5.202 4.527 -0.000 0.000 0.313 214 F C -1.842 173.966 175.800 0.013 0.000 1.091 214 F CA -1.937 56.078 58.000 0.024 0.000 0.915 214 F CB 1.336 40.355 39.000 0.033 0.000 1.208 214 F HN 0.359 nan 8.300 nan 0.000 0.453 215 P HA 0.086 nan 4.420 nan 0.000 0.267 215 P C -0.712 176.600 177.300 0.020 0.000 1.200 215 P CA -0.380 62.812 63.100 0.154 0.000 0.772 215 P CB 0.596 32.336 31.700 0.066 0.000 0.855 216 V N 2.257 122.163 119.914 -0.014 0.000 2.557 216 V HA -0.038 4.082 4.120 -0.001 0.000 0.301 216 V C 0.079 176.030 176.094 -0.238 0.000 1.026 216 V CA 0.111 62.295 62.300 -0.194 0.000 1.137 216 V CB 0.184 31.923 31.823 -0.140 0.000 0.917 216 V HN 0.554 nan 8.190 nan 0.000 0.484 217 D N 8.201 128.470 120.400 -0.218 0.000 2.380 217 D HA 0.371 5.011 4.640 -0.001 0.000 0.230 217 D C -1.656 174.497 176.300 -0.245 0.000 1.154 217 D CA -2.234 51.653 54.000 -0.187 0.000 0.859 217 D CB 1.887 42.631 40.800 -0.094 0.000 1.045 217 D HN 0.348 nan 8.370 nan 0.000 0.495 218 P HA -0.098 nan 4.420 nan 0.000 0.218 218 P C 0.964 178.213 177.300 -0.086 0.000 1.148 218 P CA 1.112 63.996 63.100 -0.361 0.000 0.822 218 P CB 0.204 31.715 31.700 -0.315 0.000 0.784 219 A N 0.077 122.856 122.820 -0.068 0.000 2.070 219 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 219 A C 2.003 179.589 177.584 0.003 0.000 1.159 219 A CA 1.135 53.158 52.037 -0.022 0.000 0.656 219 A CB -0.886 18.097 19.000 -0.027 0.000 0.800 219 A HN 0.168 nan 8.150 nan 0.000 0.453 220 R N -0.626 119.887 120.500 0.022 0.000 2.313 220 R HA 0.071 4.411 4.340 -0.001 0.000 0.199 220 R C -0.353 176.057 176.300 0.184 0.000 0.958 220 R CA 0.474 56.621 56.100 0.079 0.000 1.047 220 R CB -0.101 30.269 30.300 0.117 0.000 0.955 220 R HN 0.279 nan 8.270 nan 0.000 0.481 221 T N 2.146 116.810 114.554 0.183 0.000 2.829 221 T HA 0.311 4.661 4.350 -0.001 0.000 0.280 221 T C -2.545 172.243 174.700 0.147 0.000 0.999 221 T CA -1.718 60.538 62.100 0.261 0.000 0.983 221 T CB 2.262 71.380 68.868 0.418 0.000 0.968 221 T HN -0.189 nan 8.240 nan 0.000 0.446 222 P HA 0.129 nan 4.420 nan 0.000 0.262 222 P C 0.564 177.866 177.300 0.004 0.000 1.182 222 P CA -0.045 62.977 63.100 -0.131 0.000 0.761 222 P CB 0.398 31.809 31.700 -0.481 0.000 0.795 223 A N 6.529 129.350 122.820 0.002 0.000 1.915 223 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 223 A C -0.328 177.367 177.584 0.184 0.000 1.198 223 A CA 2.010 54.113 52.037 0.110 0.000 0.647 223 A CB -2.492 16.549 19.000 0.067 0.000 0.825 223 A HN 0.520 nan 8.150 nan 0.000 0.456 224 P HA 0.069 nan 4.420 nan 0.000 0.222 224 P C 1.111 178.445 177.300 0.056 0.000 1.147 224 P CA 1.773 64.814 63.100 -0.098 0.000 0.790 224 P CB -0.064 31.467 31.700 -0.281 0.000 0.780 225 G N -2.226 106.578 108.800 0.006 0.000 2.238 225 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 225 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 225 G C 0.465 175.297 174.900 -0.113 0.000 0.996 225 G CA 0.219 45.117 45.100 -0.336 0.000 0.632 225 G HN 0.504 nan 8.290 nan 0.000 0.503 226 T N -0.419 114.146 114.554 0.017 0.000 2.882 226 T HA 0.688 5.038 4.350 -0.001 0.000 0.287 226 T C 1.346 176.174 174.700 0.213 0.000 1.014 226 T CA -0.150 62.035 62.100 0.141 0.000 1.049 226 T CB 1.804 70.820 68.868 0.246 0.000 1.001 226 T HN 0.272 nan 8.240 nan 0.000 0.525 227 L N 0.720 122.096 121.223 0.256 0.000 2.693 227 L HA 0.286 4.626 4.340 -0.001 0.000 0.235 227 L C 0.607 177.628 176.870 0.252 0.000 1.127 227 L CA -0.241 54.749 54.840 0.250 0.000 0.914 227 L CB 0.054 42.235 42.059 0.203 0.000 1.193 227 L HN 0.979 nan 8.230 nan 0.000 0.502 228 S N -2.546 113.295 115.700 0.235 0.000 2.558 228 S HA 0.242 4.711 4.470 -0.001 0.000 0.277 228 S C -0.654 173.853 174.600 -0.156 0.000 1.143 228 S CA -0.717 57.487 58.200 0.007 0.000 0.865 228 S CB 1.641 64.860 63.200 0.032 0.000 1.102 228 S HN -0.051 nan 8.310 nan 0.000 0.454 229 S N 0.693 116.158 115.700 -0.391 0.000 2.572 229 S HA 0.565 5.034 4.470 -0.001 0.000 0.279 229 S C 0.814 175.324 174.600 -0.150 0.000 1.341 229 S CA 0.078 58.071 58.200 -0.346 0.000 1.043 229 S CB 0.525 63.513 63.200 -0.354 0.000 0.887 229 S HN 1.732 nan 8.310 nan 0.000 0.516 230 A N 3.781 126.498 122.820 -0.172 0.000 2.637 230 A HA 0.285 4.605 4.320 -0.001 0.000 0.293 230 A C 1.402 178.899 177.584 -0.145 0.000 1.216 230 A CA -0.103 51.864 52.037 -0.117 0.000 0.956 230 A CB -0.210 18.737 19.000 -0.087 0.000 1.174 230 A HN 0.948 nan 8.150 nan 0.000 0.525 231 K N -0.143 120.171 120.400 -0.142 0.000 2.148 231 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 231 K C 1.275 177.831 176.600 -0.073 0.000 1.050 231 K CA 2.028 58.249 56.287 -0.110 0.000 0.942 231 K CB -0.746 31.696 32.500 -0.097 0.000 0.724 231 K HN 0.278 nan 8.250 nan 0.000 0.446 232 T N -1.450 113.064 114.554 -0.066 0.000 3.252 232 T HA 0.318 4.667 4.350 -0.001 0.000 0.250 232 T C 0.641 175.304 174.700 -0.061 0.000 1.123 232 T CA -0.196 61.870 62.100 -0.056 0.000 1.006 232 T CB -0.096 68.740 68.868 -0.053 0.000 0.992 232 T HN 0.335 nan 8.240 nan 0.000 0.547 233 A N 1.880 124.669 122.820 -0.052 0.000 2.409 233 A HA 0.600 4.920 4.320 -0.001 0.000 0.262 233 A C 0.606 178.170 177.584 -0.033 0.000 1.113 233 A CA -0.479 51.536 52.037 -0.038 0.000 0.790 233 A CB 0.167 19.166 19.000 -0.002 0.000 1.046 233 A HN 0.743 nan 8.150 nan 0.000 0.496 234 S N 1.819 117.495 115.700 -0.040 0.000 2.569 234 S HA 0.494 4.963 4.470 -0.001 0.000 0.280 234 S C 0.748 175.328 174.600 -0.033 0.000 1.111 234 S CA -0.608 57.572 58.200 -0.032 0.000 0.887 234 S CB 1.539 64.717 63.200 -0.037 0.000 1.095 234 S HN 0.839 nan 8.310 nan 0.000 0.476 235 R N 0.718 121.203 120.500 -0.026 0.000 2.105 235 R HA -0.138 4.201 4.340 -0.001 0.000 0.239 235 R C 1.142 177.420 176.300 -0.036 0.000 1.135 235 R CA 2.077 58.160 56.100 -0.029 0.000 0.967 235 R CB -0.448 29.837 30.300 -0.025 0.000 0.861 235 R HN 0.793 nan 8.270 nan 0.000 0.442 236 E N 0.708 120.889 120.200 -0.033 0.000 2.085 236 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 236 E C 1.899 178.477 176.600 -0.037 0.000 0.994 236 E CA 1.660 58.041 56.400 -0.031 0.000 0.801 236 E CB -0.008 29.676 29.700 -0.026 0.000 0.743 236 E HN 0.363 nan 8.360 nan 0.000 0.453 237 K N -0.319 120.052 120.400 -0.048 0.000 2.057 237 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 237 K C 2.236 178.792 176.600 -0.073 0.000 1.049 237 K CA 1.172 57.422 56.287 -0.062 0.000 0.931 237 K CB -0.429 32.017 32.500 -0.090 0.000 0.714 237 K HN 0.242 nan 8.250 nan 0.000 0.440 238 G N 1.844 110.597 108.800 -0.078 0.000 2.440 238 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 238 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 238 G C 1.292 176.149 174.900 -0.072 0.000 1.154 238 G CA 0.713 45.756 45.100 -0.094 0.000 0.767 238 G HN 0.215 nan 8.290 nan 0.000 0.552 239 E N 0.140 120.310 120.200 -0.050 0.000 2.077 239 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 239 E C 2.498 179.086 176.600 -0.019 0.000 0.989 239 E CA 0.821 57.200 56.400 -0.035 0.000 0.800 239 E CB -0.485 29.197 29.700 -0.030 0.000 0.746 239 E HN 0.415 nan 8.360 nan 0.000 0.452 240 L N 1.174 122.389 121.223 -0.013 0.000 2.046 240 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 240 L C 2.223 179.116 176.870 0.037 0.000 1.077 240 L CA 1.365 56.213 54.840 0.013 0.000 0.747 240 L CB -0.492 41.576 42.059 0.016 0.000 0.896 240 L HN 0.026 nan 8.230 nan 0.000 0.432 241 I N -1.136 119.444 120.570 0.018 0.000 2.163 241 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 241 I C 2.396 178.553 176.117 0.067 0.000 1.085 241 I CA 1.207 62.540 61.300 0.055 0.000 1.347 241 I CB -0.490 37.431 38.000 -0.132 0.000 1.044 241 I HN 0.328 nan 8.210 nan 0.000 0.408 242 L N 0.770 121.995 121.223 0.004 0.000 1.990 242 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 242 L C 2.489 179.369 176.870 0.017 0.000 1.072 242 L CA 2.017 56.856 54.840 -0.002 0.000 0.755 242 L CB -0.826 41.213 42.059 -0.034 0.000 0.889 242 L HN 0.180 nan 8.230 nan 0.000 0.432 243 E N -0.625 119.586 120.200 0.020 0.000 2.051 243 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 243 E C 2.293 178.924 176.600 0.053 0.000 0.991 243 E CA 1.510 57.925 56.400 0.025 0.000 0.799 243 E CB -0.440 29.272 29.700 0.021 0.000 0.748 243 E HN 0.401 nan 8.360 nan 0.000 0.449 244 V N 0.466 120.431 119.914 0.086 0.000 2.332 244 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 244 V C 2.600 178.786 176.094 0.152 0.000 1.055 244 V CA 1.761 64.138 62.300 0.129 0.000 1.038 244 V CB -0.603 31.322 31.823 0.171 0.000 0.651 244 V HN 0.309 nan 8.190 nan 0.000 0.450 245 C N -0.824 118.566 119.300 0.150 0.000 2.489 245 C HA -0.069 4.390 4.460 -0.001 0.000 0.279 245 C C 2.751 177.722 174.990 -0.032 0.000 1.266 245 C CA 0.782 59.869 59.018 0.115 0.000 1.707 245 C CB -0.698 27.147 27.740 0.176 0.000 2.059 245 C HN 0.434 nan 8.230 nan 0.000 0.481 246 V N 0.795 120.695 119.914 -0.023 0.000 2.392 246 V HA -0.249 3.870 4.120 -0.001 0.000 0.249 246 V C 2.504 178.568 176.094 -0.050 0.000 1.059 246 V CA 2.256 64.521 62.300 -0.058 0.000 1.051 246 V CB -0.779 31.019 31.823 -0.041 0.000 0.658 246 V HN 0.524 nan 8.190 nan 0.000 0.455 247 Q N 0.804 120.601 119.800 -0.005 0.000 2.020 247 Q HA -0.024 4.315 4.340 -0.001 0.000 0.198 247 Q C 2.247 178.267 176.000 0.034 0.000 0.974 247 Q CA 2.082 57.894 55.803 0.016 0.000 0.829 247 Q CB -1.043 27.718 28.738 0.039 0.000 0.894 247 Q HN 0.517 nan 8.270 nan 0.000 0.433 248 G N 0.233 109.084 108.800 0.085 0.000 2.432 248 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.219 248 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.219 248 G C 1.445 176.400 174.900 0.092 0.000 1.135 248 G CA 0.866 46.096 45.100 0.217 0.000 0.767 248 G HN 0.392 nan 8.290 nan 0.000 0.550 249 I N 1.116 121.488 120.570 -0.330 0.000 2.193 249 I HA -0.084 4.085 4.170 -0.001 0.000 0.240 249 I C 3.292 179.308 176.117 -0.169 0.000 1.084 249 I CA 0.845 61.810 61.300 -0.559 0.000 1.365 249 I CB -0.248 37.379 38.000 -0.621 0.000 1.064 249 I HN 0.220 nan 8.210 nan 0.000 0.410 250 A N 0.674 123.432 122.820 -0.104 0.000 1.917 250 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 250 A C 1.956 179.543 177.584 0.006 0.000 1.182 250 A CA 2.369 54.384 52.037 -0.037 0.000 0.633 250 A CB -0.708 18.275 19.000 -0.028 0.000 0.819 250 A HN 0.387 nan 8.150 nan 0.000 0.448 251 D N -0.205 120.212 120.400 0.029 0.000 2.117 251 D HA -0.019 4.620 4.640 -0.001 0.000 0.198 251 D C 2.286 178.624 176.300 0.064 0.000 0.982 251 D CA 1.458 55.489 54.000 0.052 0.000 0.828 251 D CB -0.509 40.334 40.800 0.070 0.000 0.967 251 D HN 0.435 nan 8.370 nan 0.000 0.464 252 A N 0.985 123.870 122.820 0.108 0.000 1.908 252 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 252 A C 2.375 179.981 177.584 0.036 0.000 1.181 252 A CA 0.977 53.084 52.037 0.117 0.000 0.627 252 A CB -0.770 18.402 19.000 0.286 0.000 0.818 252 A HN 0.207 nan 8.150 nan 0.000 0.445 253 I N -0.366 120.230 120.570 0.043 0.000 2.286 253 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 253 I C 2.626 178.795 176.117 0.087 0.000 1.115 253 I CA 1.052 62.402 61.300 0.083 0.000 1.392 253 I CB -0.555 37.526 38.000 0.135 0.000 1.065 253 I HN 0.408 nan 8.210 nan 0.000 0.418 254 G N -0.162 108.672 108.800 0.058 0.000 2.422 254 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 254 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 254 G C 1.622 176.538 174.900 0.027 0.000 1.140 254 G CA 0.250 45.381 45.100 0.053 0.000 0.775 254 G HN 0.275 nan 8.290 nan 0.000 0.545 255 Q N 0.098 119.898 119.800 -0.001 0.000 2.049 255 Q HA -0.036 4.304 4.340 -0.001 0.000 0.198 255 Q C 2.500 178.451 176.000 -0.082 0.000 0.971 255 Q CA 0.933 56.719 55.803 -0.028 0.000 0.833 255 Q CB -0.166 28.557 28.738 -0.025 0.000 0.896 255 Q HN 0.403 nan 8.270 nan 0.000 0.434 256 E N -0.472 119.620 120.200 -0.179 0.000 2.158 256 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 256 E C 0.231 176.553 176.600 -0.462 0.000 0.982 256 E CA 0.498 56.660 56.400 -0.396 0.000 0.823 256 E CB 0.143 29.460 29.700 -0.638 0.000 0.766 256 E HN 0.268 nan 8.360 nan 0.000 0.468 257 F N 1.142 121.087 119.950 -0.009 0.000 2.530 257 F HA 0.301 4.828 4.527 -0.001 0.000 0.318 257 F C -2.225 173.563 175.800 -0.020 0.000 1.356 257 F CA -2.375 55.611 58.000 -0.022 0.000 1.135 257 F CB 1.190 40.171 39.000 -0.032 0.000 1.315 257 F HN -0.276 nan 8.300 nan 0.000 0.549 258 P HA 0.088 nan 4.420 nan 0.000 0.267 258 P C -2.367 174.971 177.300 0.063 0.000 1.209 258 P CA -0.806 62.336 63.100 0.069 0.000 0.763 258 P CB 0.146 31.869 31.700 0.039 0.000 0.816 259 P HA 0.013 nan 4.420 nan 0.000 0.264 259 P C -1.086 176.222 177.300 0.014 0.000 1.183 259 P CA 0.434 63.547 63.100 0.021 0.000 0.763 259 P CB 0.557 32.264 31.700 0.012 0.000 0.807 260 T N 0.000 114.557 114.554 0.005 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 260 T CA 0.000 62.102 62.100 0.002 0.000 1.349 260 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658