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 1u0l_1_A DATA FIRST_RESID 3 DATA SEQUENCE LRRRGIVVSF HSNMVTVEDE ETGERILCKL RGKFRLQNLK IYVGDRVEYT DATA SEQUENCE PDETGSGVIE NVLHRKNLLT KPHVANVDQV ILVVTVKMPE TSTYIIDKFL DATA SEQUENCE VLAEKNELET VMVINKMDLY DEDDLRKVRE LEEIYSGLYP IVKTSAKTGM DATA SEQUENCE GIEELKEYLK GKISTMAGLS GVGKSSLLNA INPGLKLRXX XXXXXXXXXX DATA SEQUENCE XTTTTAQLLK FDFGGYVVDT PGFANLEIND IEPEELKHYF KEFGDKQCFF DATA SEQUENCE SDCNHVDEPE CGVKEAVENG EIAESRYENY VKMFYELLGR R 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.782 176.870 -0.147 0.000 1.165 3 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 3 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 4 R N 3.032 123.459 120.500 -0.120 0.000 2.504 4 R HA 0.077 4.416 4.340 -0.001 0.000 0.302 4 R C -0.708 175.484 176.300 -0.179 0.000 0.893 4 R CA 0.501 56.519 56.100 -0.137 0.000 1.138 4 R CB -0.523 29.737 30.300 -0.066 0.000 0.880 4 R HN 0.491 nan 8.270 nan 0.000 0.415 5 R N 3.085 123.401 120.500 -0.306 0.000 2.686 5 R HA 0.367 4.707 4.340 -0.001 0.000 0.283 5 R C -0.244 175.997 176.300 -0.099 0.000 0.978 5 R CA -0.994 54.943 56.100 -0.272 0.000 0.897 5 R CB 2.440 32.461 30.300 -0.464 0.000 1.192 5 R HN 0.428 nan 8.270 nan 0.000 0.457 6 R N 0.434 120.957 120.500 0.038 0.000 2.410 6 R HA 0.570 4.910 4.340 -0.001 0.000 0.288 6 R C 0.140 176.563 176.300 0.205 0.000 1.051 6 R CA -0.487 55.687 56.100 0.123 0.000 1.021 6 R CB 1.542 31.887 30.300 0.074 0.000 1.032 6 R HN 0.760 nan 8.270 nan 0.000 0.481 7 G N 1.548 110.459 108.800 0.186 0.000 2.684 7 G HA2 0.566 4.525 3.960 -0.001 0.000 0.290 7 G HA3 0.566 4.525 3.960 -0.001 0.000 0.290 7 G C -1.497 173.407 174.900 0.006 0.000 1.425 7 G CA -0.682 44.481 45.100 0.105 0.000 0.822 7 G HN 0.302 nan 8.290 nan 0.000 0.482 8 I N 0.477 121.021 120.570 -0.044 0.000 2.378 8 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 8 I C 0.424 176.441 176.117 -0.168 0.000 0.992 8 I CA -0.821 60.415 61.300 -0.107 0.000 1.154 8 I CB 1.860 39.767 38.000 -0.156 0.000 1.315 8 I HN 0.204 nan 8.210 nan 0.000 0.448 9 V N 6.514 126.323 119.914 -0.175 0.000 2.655 9 V HA 0.093 4.212 4.120 -0.001 0.000 0.300 9 V C 1.020 176.996 176.094 -0.196 0.000 1.044 9 V CA 0.295 62.466 62.300 -0.214 0.000 1.095 9 V CB 1.193 32.903 31.823 -0.189 0.000 0.952 9 V HN 0.722 nan 8.190 nan 0.000 0.485 10 V N 0.852 120.648 119.914 -0.195 0.000 3.562 10 V HA 0.501 4.620 4.120 -0.001 0.000 0.270 10 V C 0.350 176.411 176.094 -0.055 0.000 1.418 10 V CA 0.666 62.885 62.300 -0.136 0.000 1.033 10 V CB 0.131 31.889 31.823 -0.110 0.000 0.820 10 V HN 0.977 nan 8.190 nan 0.000 0.441 11 S N -0.563 115.082 115.700 -0.091 0.000 2.645 11 S HA 0.709 5.179 4.470 -0.001 0.000 0.268 11 S C -1.709 172.835 174.600 -0.093 0.000 1.110 11 S CA -0.524 57.712 58.200 0.060 0.000 0.823 11 S CB 1.044 64.276 63.200 0.054 0.000 1.091 11 S HN 0.202 nan 8.310 nan 0.000 0.466 12 F N 2.238 122.183 119.950 -0.009 0.000 2.430 12 F HA 0.539 5.066 4.527 -0.000 0.000 0.362 12 F C 0.439 176.251 175.800 0.021 0.000 1.103 12 F CA -0.396 57.602 58.000 -0.003 0.000 1.045 12 F CB 1.350 40.336 39.000 -0.023 0.000 1.276 12 F HN 0.754 nan 8.300 nan 0.000 0.444 13 H N 1.717 120.806 119.070 0.031 0.000 2.573 13 H HA 0.258 4.814 4.556 -0.000 0.000 0.351 13 H C 0.340 175.675 175.328 0.012 0.000 1.163 13 H CA -0.382 55.675 56.048 0.016 0.000 1.205 13 H CB 1.952 31.699 29.762 -0.024 0.000 1.605 13 H HN 0.615 nan 8.280 nan 0.000 0.525 14 S N 2.622 118.415 115.700 0.154 0.000 3.367 14 S HA -0.333 4.137 4.470 -0.001 0.000 0.375 14 S C 0.591 175.247 174.600 0.093 0.000 0.962 14 S CA 1.095 59.383 58.200 0.147 0.000 1.229 14 S CB -1.860 61.491 63.200 0.252 0.000 0.905 14 S HN 0.999 nan 8.310 nan 0.000 0.482 15 N N -0.813 117.931 118.700 0.074 0.000 2.747 15 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 15 N C -0.401 175.152 175.510 0.071 0.000 1.107 15 N CA 1.307 54.400 53.050 0.071 0.000 0.707 15 N CB -0.767 37.747 38.487 0.045 0.000 1.054 15 N HN 0.764 nan 8.380 nan 0.000 0.555 16 M N -0.019 119.624 119.600 0.071 0.000 2.520 16 M HA 0.317 4.797 4.480 -0.001 0.000 0.283 16 M C -0.488 175.747 176.300 -0.108 0.000 1.237 16 M CA -0.825 54.476 55.300 0.001 0.000 0.885 16 M CB 2.305 34.897 32.600 -0.012 0.000 1.727 16 M HN -0.241 nan 8.290 nan 0.000 0.468 17 V N 1.620 121.389 119.914 -0.242 0.000 2.488 17 V HA 0.254 4.374 4.120 -0.001 0.000 0.277 17 V C 0.043 175.890 176.094 -0.412 0.000 1.046 17 V CA -0.066 61.906 62.300 -0.547 0.000 0.986 17 V CB 1.073 32.577 31.823 -0.532 0.000 0.989 17 V HN 0.840 nan 8.190 nan 0.000 0.475 18 T N 5.310 119.597 114.554 -0.445 0.000 2.733 18 T HA 0.504 4.854 4.350 -0.001 0.000 0.294 18 T C -0.146 174.358 174.700 -0.326 0.000 0.956 18 T CA -0.291 61.629 62.100 -0.301 0.000 0.987 18 T CB 1.278 70.026 68.868 -0.200 0.000 0.920 18 T HN 0.696 nan 8.240 nan 0.000 0.470 19 V N 1.501 121.217 119.914 -0.331 0.000 2.881 19 V HA 0.753 4.873 4.120 -0.001 0.000 0.316 19 V C -0.551 175.394 176.094 -0.247 0.000 1.070 19 V CA -1.032 61.067 62.300 -0.334 0.000 0.976 19 V CB 2.047 33.571 31.823 -0.498 0.000 1.038 19 V HN 0.894 nan 8.190 nan 0.000 0.446 20 E N 1.789 121.893 120.200 -0.161 0.000 2.199 20 E HA 0.357 4.706 4.350 -0.001 0.000 0.269 20 E C -1.301 175.297 176.600 -0.002 0.000 0.899 20 E CA -0.733 55.633 56.400 -0.057 0.000 0.772 20 E CB 1.806 31.517 29.700 0.019 0.000 1.155 20 E HN 0.948 nan 8.360 nan 0.000 0.408 21 D N 3.079 123.511 120.400 0.053 0.000 2.371 21 D HA -0.050 4.589 4.640 -0.001 0.000 0.256 21 D C 1.026 177.388 176.300 0.103 0.000 1.193 21 D CA 0.408 54.485 54.000 0.129 0.000 0.881 21 D CB 0.981 41.865 40.800 0.141 0.000 1.143 21 D HN 0.591 nan 8.370 nan 0.000 0.473 22 E N 2.807 123.074 120.200 0.111 0.000 2.118 22 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 22 E C 0.985 177.629 176.600 0.073 0.000 0.992 22 E CA 1.044 57.500 56.400 0.093 0.000 0.804 22 E CB 0.247 29.999 29.700 0.086 0.000 0.741 22 E HN 0.620 nan 8.360 nan 0.000 0.458 23 E N -0.152 120.086 120.200 0.064 0.000 1.964 23 E HA -0.058 4.291 4.350 -0.001 0.000 0.203 23 E C 0.069 176.693 176.600 0.041 0.000 0.952 23 E CA 1.797 58.223 56.400 0.045 0.000 0.892 23 E CB 0.180 29.901 29.700 0.034 0.000 0.831 23 E HN 0.036 nan 8.360 nan 0.000 0.548 24 T N 0.350 114.926 114.554 0.036 0.000 3.734 24 T HA 0.558 4.907 4.350 -0.001 0.000 0.238 24 T C -0.437 174.281 174.700 0.031 0.000 1.205 24 T CA -0.060 62.056 62.100 0.028 0.000 1.606 24 T CB 0.836 69.715 68.868 0.018 0.000 0.832 24 T HN 0.332 nan 8.240 nan 0.000 0.655 25 G N 0.742 109.567 108.800 0.043 0.000 2.511 25 G HA2 0.728 4.688 3.960 -0.001 0.000 0.318 25 G HA3 0.728 4.688 3.960 -0.001 0.000 0.318 25 G C -0.595 174.322 174.900 0.029 0.000 1.210 25 G CA -0.673 44.454 45.100 0.045 0.000 0.969 25 G HN 0.261 nan 8.290 nan 0.000 0.484 26 E N -0.445 119.767 120.200 0.019 0.000 3.466 26 E HA 0.426 4.775 4.350 -0.001 0.000 0.265 26 E C 0.264 176.855 176.600 -0.015 0.000 1.291 26 E CA -0.612 55.788 56.400 -0.000 0.000 1.226 26 E CB 0.599 30.295 29.700 -0.007 0.000 1.404 26 E HN 0.341 nan 8.360 nan 0.000 0.697 27 R N 0.842 121.321 120.500 -0.036 0.000 2.419 27 R HA 0.223 4.563 4.340 -0.001 0.000 0.305 27 R C -0.801 175.445 176.300 -0.090 0.000 1.242 27 R CA -0.283 55.776 56.100 -0.068 0.000 1.105 27 R CB -0.531 29.728 30.300 -0.068 0.000 1.116 27 R HN 0.258 nan 8.270 nan 0.000 0.523 28 I N 4.538 125.039 120.570 -0.116 0.000 2.352 28 I HA 0.104 4.273 4.170 -0.001 0.000 0.290 28 I C 0.461 176.464 176.117 -0.191 0.000 1.036 28 I CA -0.049 61.175 61.300 -0.127 0.000 1.336 28 I CB 0.890 38.818 38.000 -0.120 0.000 1.407 28 I HN 0.416 nan 8.210 nan 0.000 0.497 29 L N 6.002 127.137 121.223 -0.146 0.000 2.453 29 L HA 0.485 4.824 4.340 -0.001 0.000 0.261 29 L C -0.607 176.171 176.870 -0.153 0.000 1.179 29 L CA 0.273 55.018 54.840 -0.159 0.000 0.813 29 L CB 0.687 42.668 42.059 -0.130 0.000 1.110 29 L HN 0.748 nan 8.230 nan 0.000 0.466 30 C N 1.666 120.871 119.300 -0.158 0.000 3.332 30 C HA 0.591 5.051 4.460 -0.001 0.000 0.329 30 C C -1.075 173.864 174.990 -0.084 0.000 1.434 30 C CA -1.130 57.816 59.018 -0.121 0.000 1.314 30 C CB 2.182 29.812 27.740 -0.184 0.000 1.664 30 C HN 0.645 nan 8.230 nan 0.000 0.457 31 K N 1.334 121.713 120.400 -0.034 0.000 2.468 31 K HA 0.696 5.016 4.320 -0.001 0.000 0.252 31 K C -1.613 175.010 176.600 0.038 0.000 0.932 31 K CA -0.423 55.862 56.287 -0.004 0.000 0.794 31 K CB 1.685 34.193 32.500 0.013 0.000 1.241 31 K HN 0.629 nan 8.250 nan 0.000 0.428 32 L N 2.285 123.543 121.223 0.058 0.000 2.290 32 L HA 0.607 4.947 4.340 -0.001 0.000 0.284 32 L C 0.417 177.419 176.870 0.221 0.000 1.078 32 L CA -0.550 54.395 54.840 0.175 0.000 0.815 32 L CB 0.283 42.407 42.059 0.108 0.000 1.162 32 L HN 0.542 nan 8.230 nan 0.000 0.435 33 R N 1.632 122.267 120.500 0.226 0.000 2.981 33 R HA 1.035 5.374 4.340 -0.001 0.000 0.228 33 R C 0.404 176.655 176.300 -0.081 0.000 1.421 33 R CA -0.324 55.822 56.100 0.075 0.000 1.073 33 R CB 0.047 30.364 30.300 0.030 0.000 1.568 33 R HN 1.050 nan 8.270 nan 0.000 0.514 34 G N 0.066 108.778 108.800 -0.147 0.000 2.542 34 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.235 34 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.235 34 G C -0.454 174.286 174.900 -0.268 0.000 1.286 34 G CA 0.041 44.970 45.100 -0.285 0.000 0.904 34 G HN 0.500 nan 8.290 nan 0.000 0.577 35 K N 0.335 120.522 120.400 -0.356 0.000 2.437 35 K HA 0.288 4.607 4.320 -0.001 0.000 0.198 35 K C 1.888 178.410 176.600 -0.130 0.000 1.024 35 K CA 0.162 56.328 56.287 -0.201 0.000 1.148 35 K CB -0.239 32.171 32.500 -0.150 0.000 0.860 35 K HN 0.390 nan 8.250 nan 0.000 0.515 36 F N 1.409 121.346 119.950 -0.022 0.000 2.287 36 F HA -0.149 4.378 4.527 -0.001 0.000 0.301 36 F C 2.332 178.115 175.800 -0.028 0.000 1.069 36 F CA 0.961 58.942 58.000 -0.031 0.000 1.372 36 F CB -0.379 38.597 39.000 -0.040 0.000 1.056 36 F HN 0.088 nan 8.300 nan 0.000 0.523 37 R N 0.509 121.085 120.500 0.126 0.000 2.061 37 R HA -0.122 4.218 4.340 -0.001 0.000 0.230 37 R C 2.261 178.586 176.300 0.041 0.000 1.140 37 R CA 1.157 57.298 56.100 0.068 0.000 0.940 37 R CB -0.768 29.555 30.300 0.037 0.000 0.839 37 R HN 0.200 nan 8.270 nan 0.000 0.429 38 L N 1.763 122.995 121.223 0.015 0.000 1.990 38 L HA -0.217 4.123 4.340 -0.001 0.000 0.213 38 L C 1.731 178.613 176.870 0.021 0.000 1.072 38 L CA 1.722 56.566 54.840 0.007 0.000 0.755 38 L CB -1.528 40.523 42.059 -0.013 0.000 0.889 38 L HN 0.367 nan 8.230 nan 0.000 0.432 39 Q N -0.155 119.664 119.800 0.032 0.000 2.247 39 Q HA 0.040 4.380 4.340 -0.001 0.000 0.184 39 Q C -0.049 175.984 176.000 0.056 0.000 1.067 39 Q CA -0.309 55.520 55.803 0.045 0.000 1.115 39 Q CB 0.345 29.117 28.738 0.057 0.000 1.147 39 Q HN 0.254 nan 8.270 nan 0.000 0.599 40 N N -0.407 118.323 118.700 0.051 0.000 2.598 40 N HA 0.172 4.912 4.740 -0.001 0.000 0.309 40 N C -0.979 174.545 175.510 0.024 0.000 1.645 40 N CA -0.092 52.980 53.050 0.036 0.000 0.936 40 N CB 0.365 38.870 38.487 0.029 0.000 1.323 40 N HN 0.234 nan 8.380 nan 0.000 0.497 41 L N 2.195 123.446 121.223 0.047 0.000 2.404 41 L HA 0.242 4.582 4.340 -0.001 0.000 0.277 41 L C -0.200 176.588 176.870 -0.137 0.000 1.184 41 L CA -0.092 54.745 54.840 -0.004 0.000 1.013 41 L CB -0.452 41.660 42.059 0.088 0.000 1.318 41 L HN -0.039 nan 8.230 nan 0.000 0.435 42 K N 4.349 124.643 120.400 -0.177 0.000 2.355 42 K HA 0.260 4.579 4.320 -0.001 0.000 0.270 42 K C -0.282 175.978 176.600 -0.567 0.000 1.003 42 K CA -0.114 55.948 56.287 -0.375 0.000 0.957 42 K CB 1.511 33.774 32.500 -0.395 0.000 0.939 42 K HN 0.584 nan 8.250 nan 0.000 0.482 43 I N 1.903 122.056 120.570 -0.695 0.000 2.603 43 I HA 0.354 4.523 4.170 -0.001 0.000 0.300 43 I C -1.148 174.564 176.117 -0.676 0.000 1.017 43 I CA -0.854 60.121 61.300 -0.541 0.000 1.098 43 I CB 1.046 38.852 38.000 -0.323 0.000 1.279 43 I HN 0.475 nan 8.210 nan 0.000 0.437 44 Y N 3.930 124.243 120.300 0.022 0.000 2.669 44 Y HA 0.463 5.012 4.550 -0.001 0.000 0.335 44 Y C -0.360 175.656 175.900 0.192 0.000 1.116 44 Y CA -1.051 57.069 58.100 0.033 0.000 1.081 44 Y CB 1.460 39.828 38.460 -0.153 0.000 1.297 44 Y HN 0.081 nan 8.280 nan 0.000 0.484 45 V N 1.310 121.467 119.914 0.404 0.000 2.585 45 V HA 0.344 4.463 4.120 -0.001 0.000 0.296 45 V C 0.869 177.015 176.094 0.088 0.000 1.035 45 V CA 1.171 63.635 62.300 0.274 0.000 1.084 45 V CB 0.144 32.095 31.823 0.212 0.000 0.953 45 V HN 1.108 nan 8.190 nan 0.000 0.483 46 G N 3.260 112.049 108.800 -0.019 0.000 2.176 46 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.232 46 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.232 46 G C -0.030 174.840 174.900 -0.049 0.000 0.986 46 G CA 0.001 45.053 45.100 -0.080 0.000 0.643 46 G HN 0.655 nan 8.290 nan 0.000 0.522 47 D N 0.592 120.985 120.400 -0.013 0.000 2.350 47 D HA 0.525 5.164 4.640 -0.001 0.000 0.249 47 D C 0.812 177.083 176.300 -0.049 0.000 1.119 47 D CA -0.131 53.860 54.000 -0.016 0.000 0.886 47 D CB 0.784 41.577 40.800 -0.012 0.000 1.195 47 D HN 0.149 nan 8.370 nan 0.000 0.437 48 R N 1.117 121.600 120.500 -0.028 0.000 2.308 48 R HA 0.452 4.792 4.340 -0.001 0.000 0.305 48 R C -0.581 175.711 176.300 -0.013 0.000 1.053 48 R CA -0.458 55.633 56.100 -0.016 0.000 0.957 48 R CB 0.778 31.087 30.300 0.014 0.000 1.022 48 R HN 0.256 nan 8.270 nan 0.000 0.461 49 V N -0.485 119.429 119.914 0.000 0.000 3.159 49 V HA 0.674 4.794 4.120 -0.001 0.000 0.308 49 V C -1.129 175.036 176.094 0.118 0.000 1.190 49 V CA -1.062 61.254 62.300 0.027 0.000 1.037 49 V CB 2.357 34.162 31.823 -0.029 0.000 1.060 49 V HN 0.852 nan 8.190 nan 0.000 0.437 50 E N 2.206 122.493 120.200 0.145 0.000 2.199 50 E HA 0.697 5.046 4.350 -0.001 0.000 0.265 50 E C -1.430 175.308 176.600 0.230 0.000 0.882 50 E CA -0.682 55.821 56.400 0.171 0.000 0.759 50 E CB 2.073 31.823 29.700 0.084 0.000 1.148 50 E HN 0.938 nan 8.360 nan 0.000 0.412 51 Y N -0.732 119.576 120.300 0.012 0.000 2.698 51 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 51 Y C -0.704 175.201 175.900 0.007 0.000 1.119 51 Y CA -1.355 56.753 58.100 0.014 0.000 1.109 51 Y CB 1.516 39.974 38.460 -0.003 0.000 1.308 51 Y HN 0.231 nan 8.280 nan 0.000 0.499 52 T N 2.782 117.330 114.554 -0.011 0.000 2.743 52 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 52 T C -2.698 171.978 174.700 -0.040 0.000 0.972 52 T CA -1.504 60.537 62.100 -0.098 0.000 0.967 52 T CB 1.026 69.887 68.868 -0.012 0.000 0.926 52 T HN 0.378 nan 8.240 nan 0.000 0.459 53 P HA 0.115 nan 4.420 nan 0.000 0.225 53 P C 0.074 177.384 177.300 0.017 0.000 1.768 53 P CA -0.370 62.718 63.100 -0.020 0.000 0.943 53 P CB -0.448 31.188 31.700 -0.106 0.000 1.936 54 D N 0.965 121.388 120.400 0.038 0.000 2.662 54 D HA -0.087 4.553 4.640 -0.001 0.000 0.228 54 D C 0.896 177.213 176.300 0.027 0.000 1.093 54 D CA -0.037 53.976 54.000 0.022 0.000 1.075 54 D CB 0.299 41.112 40.800 0.022 0.000 1.122 54 D HN 0.305 nan 8.370 nan 0.000 0.475 55 E N 0.437 120.651 120.200 0.024 0.000 2.324 55 E HA -0.317 4.032 4.350 -0.001 0.000 0.205 55 E C 1.319 177.926 176.600 0.012 0.000 1.031 55 E CA 1.873 58.286 56.400 0.022 0.000 0.836 55 E CB -1.033 28.676 29.700 0.014 0.000 0.742 55 E HN 0.410 nan 8.360 nan 0.000 0.491 56 T N -2.122 112.437 114.554 0.008 0.000 3.658 56 T HA 0.351 4.701 4.350 -0.001 0.000 0.250 56 T C 0.731 175.433 174.700 0.003 0.000 1.060 56 T CA -0.027 62.075 62.100 0.004 0.000 0.962 56 T CB -0.512 68.357 68.868 0.002 0.000 1.075 56 T HN 0.700 nan 8.240 nan 0.000 0.610 57 G N 0.737 109.540 108.800 0.005 0.000 2.273 57 G HA2 0.400 4.360 3.960 -0.001 0.000 0.208 57 G HA3 0.400 4.360 3.960 -0.001 0.000 0.208 57 G C 0.010 174.913 174.900 0.005 0.000 1.779 57 G CA -0.152 44.949 45.100 0.001 0.000 1.173 57 G HN 1.566 nan 8.290 nan 0.000 0.616 58 S N -0.533 115.167 115.700 0.001 0.000 3.949 58 S HA 0.314 4.783 4.470 -0.001 0.000 0.626 58 S C 1.558 176.188 174.600 0.050 0.000 2.168 58 S CA 1.615 59.816 58.200 0.001 0.000 4.124 58 S CB -1.282 61.903 63.200 -0.025 0.000 0.220 58 S HN 2.865 nan 8.310 nan 0.000 0.750 59 G N -0.868 107.965 108.800 0.055 0.000 2.548 59 G HA2 0.620 4.580 3.960 -0.001 0.000 0.301 59 G HA3 0.620 4.580 3.960 -0.001 0.000 0.301 59 G C -1.478 173.488 174.900 0.110 0.000 1.349 59 G CA -0.030 45.158 45.100 0.147 0.000 0.792 59 G HN 1.676 nan 8.290 nan 0.000 0.481 60 V N 0.499 120.516 119.914 0.171 0.000 2.709 60 V HA 0.446 4.566 4.120 -0.001 0.000 0.308 60 V C -0.227 175.978 176.094 0.185 0.000 1.062 60 V CA -0.587 61.787 62.300 0.123 0.000 0.901 60 V CB 1.810 33.685 31.823 0.088 0.000 1.003 60 V HN 0.668 nan 8.190 nan 0.000 0.425 61 I N 3.675 124.337 120.570 0.153 0.000 2.379 61 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 61 I C 1.158 177.455 176.117 0.300 0.000 1.063 61 I CA -0.113 61.306 61.300 0.198 0.000 1.351 61 I CB 1.006 39.048 38.000 0.071 0.000 1.410 61 I HN 0.703 nan 8.210 nan 0.000 0.505 62 E N 4.074 124.424 120.200 0.250 0.000 2.140 62 E HA 0.020 4.370 4.350 -0.001 0.000 0.191 62 E C 0.121 176.904 176.600 0.305 0.000 0.973 62 E CA 0.679 57.191 56.400 0.187 0.000 0.829 62 E CB 0.115 29.868 29.700 0.088 0.000 0.781 62 E HN 0.652 nan 8.360 nan 0.000 0.466 63 N N -1.203 117.720 118.700 0.371 0.000 2.745 63 N HA 0.138 4.878 4.740 -0.001 0.000 0.256 63 N C -1.954 173.659 175.510 0.172 0.000 1.268 63 N CA -0.393 52.902 53.050 0.407 0.000 0.887 63 N CB 1.886 40.491 38.487 0.196 0.000 1.575 63 N HN -0.304 nan 8.380 nan 0.000 0.496 64 V N 2.764 122.718 119.914 0.067 0.000 2.357 64 V HA 0.455 4.574 4.120 -0.001 0.000 0.284 64 V C 0.029 176.073 176.094 -0.083 0.000 1.018 64 V CA -0.721 61.527 62.300 -0.087 0.000 0.841 64 V CB 0.912 32.587 31.823 -0.246 0.000 0.991 64 V HN 0.576 nan 8.190 nan 0.000 0.437 65 L N 4.037 125.235 121.223 -0.041 0.000 2.473 65 L HA 0.215 4.554 4.340 -0.001 0.000 0.265 65 L C 0.465 177.291 176.870 -0.072 0.000 1.243 65 L CA 0.389 55.219 54.840 -0.017 0.000 0.822 65 L CB -0.288 41.804 42.059 0.055 0.000 1.101 65 L HN 0.589 nan 8.230 nan 0.000 0.507 66 H N -0.168 118.922 119.070 0.034 0.000 2.683 66 H HA 0.372 4.928 4.556 -0.001 0.000 0.339 66 H C -0.186 175.160 175.328 0.031 0.000 1.081 66 H CA -0.360 55.708 56.048 0.034 0.000 1.432 66 H CB 0.348 30.131 29.762 0.035 0.000 1.462 66 H HN 0.376 nan 8.280 nan 0.000 0.557 67 R N 2.454 123.031 120.500 0.129 0.000 2.457 67 R HA 0.204 4.544 4.340 -0.001 0.000 0.284 67 R C 0.548 176.900 176.300 0.086 0.000 1.024 67 R CA -0.924 55.228 56.100 0.087 0.000 1.025 67 R CB 1.052 31.390 30.300 0.064 0.000 1.063 67 R HN 0.740 nan 8.270 nan 0.000 0.493 68 K N 0.765 121.204 120.400 0.065 0.000 2.305 68 K HA -0.024 4.295 4.320 -0.001 0.000 0.199 68 K C -0.494 176.136 176.600 0.050 0.000 1.047 68 K CA 0.740 57.061 56.287 0.058 0.000 0.976 68 K CB -0.277 32.254 32.500 0.052 0.000 0.765 68 K HN 0.851 nan 8.250 nan 0.000 0.474 69 N N -0.585 118.140 118.700 0.042 0.000 3.465 69 N HA 0.214 4.954 4.740 -0.001 0.000 0.244 69 N C -1.941 173.574 175.510 0.009 0.000 1.454 69 N CA -0.987 52.082 53.050 0.032 0.000 0.865 69 N CB 0.994 39.501 38.487 0.033 0.000 1.439 69 N HN 0.014 nan 8.380 nan 0.000 0.480 70 L N 1.081 122.299 121.223 -0.008 0.000 2.611 70 L HA 0.442 4.782 4.340 -0.001 0.000 0.263 70 L C -1.194 175.648 176.870 -0.047 0.000 0.969 70 L CA -0.643 54.163 54.840 -0.056 0.000 0.894 70 L CB 0.780 42.776 42.059 -0.104 0.000 1.229 70 L HN 0.626 nan 8.230 nan 0.000 0.416 71 L N 2.393 123.574 121.223 -0.070 0.000 2.473 71 L HA 0.133 4.473 4.340 -0.001 0.000 0.268 71 L C 1.206 178.021 176.870 -0.093 0.000 1.215 71 L CA 0.475 55.253 54.840 -0.104 0.000 0.823 71 L CB 1.114 43.039 42.059 -0.222 0.000 1.099 71 L HN 0.630 nan 8.230 nan 0.000 0.483 72 T N -0.106 114.377 114.554 -0.119 0.000 3.178 72 T HA 0.027 4.377 4.350 -0.001 0.000 0.184 72 T C 1.472 175.955 174.700 -0.362 0.000 0.752 72 T CA 0.112 62.097 62.100 -0.191 0.000 2.066 72 T CB 0.246 69.046 68.868 -0.114 0.000 2.261 72 T HN 0.487 nan 8.240 nan 0.000 0.422 73 K N 1.586 121.821 120.400 -0.275 0.000 1.975 73 K HA -0.119 4.201 4.320 -0.001 0.000 0.233 73 K C -1.806 174.614 176.600 -0.300 0.000 0.991 73 K CA 1.788 57.912 56.287 -0.272 0.000 1.022 73 K CB -1.522 30.890 32.500 -0.147 0.000 0.723 73 K HN 0.353 nan 8.250 nan 0.000 0.473 74 P HA 0.028 nan 4.420 nan 0.000 0.273 74 P C -1.036 176.164 177.300 -0.167 0.000 1.319 74 P CA 0.163 63.162 63.100 -0.169 0.000 0.885 74 P CB 0.350 31.967 31.700 -0.139 0.000 1.015 75 H N 2.409 121.368 119.070 -0.186 0.000 3.070 75 H HA 0.121 4.676 4.556 -0.001 0.000 0.313 75 H C 0.204 175.414 175.328 -0.197 0.000 0.997 75 H CA 0.803 56.688 56.048 -0.271 0.000 1.438 75 H CB 0.162 29.710 29.762 -0.356 0.000 1.455 75 H HN 0.093 nan 8.280 nan 0.000 0.575 76 V N 2.495 122.375 119.914 -0.056 0.000 2.817 76 V HA 0.501 4.621 4.120 -0.001 0.000 0.303 76 V C -0.285 175.772 176.094 -0.062 0.000 1.151 76 V CA -1.010 61.259 62.300 -0.052 0.000 0.929 76 V CB 2.011 33.787 31.823 -0.079 0.000 1.030 76 V HN 0.920 nan 8.190 nan 0.000 0.427 77 A N 3.034 125.842 122.820 -0.021 0.000 2.340 77 A HA 0.803 5.122 4.320 -0.001 0.000 0.331 77 A C 0.447 178.026 177.584 -0.009 0.000 1.140 77 A CA -0.462 51.570 52.037 -0.007 0.000 0.801 77 A CB 0.556 19.583 19.000 0.044 0.000 1.234 77 A HN 1.139 nan 8.150 nan 0.000 0.469 78 N N -0.274 118.429 118.700 0.004 0.000 2.758 78 N HA -0.126 4.613 4.740 -0.001 0.000 0.248 78 N C -0.462 175.054 175.510 0.011 0.000 1.076 78 N CA 0.944 54.002 53.050 0.013 0.000 0.696 78 N CB -1.490 37.004 38.487 0.012 0.000 0.979 78 N HN 0.473 nan 8.380 nan 0.000 0.550 79 V N 0.685 120.602 119.914 0.005 0.000 2.498 79 V HA 0.139 4.258 4.120 -0.001 0.000 0.279 79 V C 1.355 177.469 176.094 0.035 0.000 1.048 79 V CA -0.190 62.115 62.300 0.008 0.000 0.967 79 V CB 1.648 33.456 31.823 -0.025 0.000 0.988 79 V HN 0.154 nan 8.190 nan 0.000 0.473 80 D N 2.133 122.565 120.400 0.055 0.000 2.414 80 D HA 0.078 4.718 4.640 -0.001 0.000 0.237 80 D C 0.632 176.975 176.300 0.071 0.000 0.975 80 D CA 0.660 54.702 54.000 0.069 0.000 0.917 80 D CB 0.515 41.367 40.800 0.088 0.000 1.061 80 D HN 0.580 nan 8.370 nan 0.000 0.480 81 Q N 0.334 120.178 119.800 0.073 0.000 2.351 81 Q HA 0.585 4.925 4.340 -0.001 0.000 0.273 81 Q C -1.140 174.880 176.000 0.034 0.000 1.077 81 Q CA -0.685 55.155 55.803 0.062 0.000 0.843 81 Q CB 3.473 32.260 28.738 0.082 0.000 1.367 81 Q HN -0.156 nan 8.270 nan 0.000 0.449 82 V N 2.942 122.863 119.914 0.011 0.000 2.407 82 V HA 0.330 4.450 4.120 -0.001 0.000 0.291 82 V C -0.702 175.347 176.094 -0.075 0.000 1.018 82 V CA -0.667 61.623 62.300 -0.016 0.000 0.842 82 V CB 1.556 33.392 31.823 0.022 0.000 0.996 82 V HN 0.632 nan 8.190 nan 0.000 0.426 83 I N 5.941 126.461 120.570 -0.084 0.000 2.306 83 I HA 0.321 4.490 4.170 -0.001 0.000 0.288 83 I C -0.063 175.948 176.117 -0.177 0.000 1.036 83 I CA -0.177 61.053 61.300 -0.116 0.000 1.221 83 I CB 1.393 39.356 38.000 -0.062 0.000 1.385 83 I HN 0.444 nan 8.210 nan 0.000 0.472 84 L N 7.546 128.632 121.223 -0.228 0.000 2.282 84 L HA 0.323 4.663 4.340 -0.001 0.000 0.287 84 L C -0.360 176.369 176.870 -0.235 0.000 1.075 84 L CA -0.437 54.222 54.840 -0.301 0.000 0.839 84 L CB 1.011 42.863 42.059 -0.345 0.000 1.219 84 L HN 0.244 nan 8.230 nan 0.000 0.434 85 V N 5.823 125.612 119.914 -0.208 0.000 2.432 85 V HA 0.256 4.376 4.120 -0.001 0.000 0.271 85 V C 0.282 176.314 176.094 -0.104 0.000 1.046 85 V CA -0.223 61.999 62.300 -0.129 0.000 0.945 85 V CB 1.675 33.444 31.823 -0.091 0.000 0.992 85 V HN 0.395 nan 8.190 nan 0.000 0.471 86 V N 4.263 124.139 119.914 -0.065 0.000 2.815 86 V HA 0.618 4.737 4.120 -0.001 0.000 0.314 86 V C 0.055 176.174 176.094 0.041 0.000 1.064 86 V CA -0.305 61.982 62.300 -0.022 0.000 0.952 86 V CB 2.705 34.495 31.823 -0.054 0.000 1.020 86 V HN 0.896 nan 8.190 nan 0.000 0.439 87 T N 1.798 116.393 114.554 0.068 0.000 2.879 87 T HA 0.327 4.677 4.350 -0.001 0.000 0.290 87 T C 0.513 175.267 174.700 0.090 0.000 0.993 87 T CA 0.026 62.203 62.100 0.128 0.000 0.975 87 T CB 1.637 70.572 68.868 0.110 0.000 0.981 87 T HN 0.650 nan 8.240 nan 0.000 0.439 88 V N 2.449 122.396 119.914 0.056 0.000 2.500 88 V HA 0.384 4.503 4.120 -0.001 0.000 0.243 88 V C 1.275 177.311 176.094 -0.097 0.000 1.039 88 V CA 0.844 63.081 62.300 -0.106 0.000 1.053 88 V CB -0.266 31.358 31.823 -0.330 0.000 0.695 88 V HN 0.617 nan 8.190 nan 0.000 0.463 89 K N -1.590 118.775 120.400 -0.058 0.000 2.727 89 K HA 0.333 4.653 4.320 -0.001 0.000 0.299 89 K C 1.197 177.861 176.600 0.107 0.000 0.996 89 K CA -0.293 56.016 56.287 0.038 0.000 1.212 89 K CB 0.293 32.883 32.500 0.151 0.000 1.529 89 K HN 0.126 nan 8.250 nan 0.000 0.646 90 M N -0.307 119.363 119.600 0.117 0.000 7.284 90 M HA -0.301 4.179 4.480 -0.001 0.000 0.343 90 M C -1.132 175.210 176.300 0.070 0.000 0.479 90 M CA 2.194 57.547 55.300 0.088 0.000 1.284 90 M CB -2.934 29.722 32.600 0.093 0.000 0.585 90 M HN 0.499 nan 8.290 nan 0.000 0.977 91 P HA -0.075 nan 4.420 nan 0.000 0.222 91 P C -0.592 176.743 177.300 0.059 0.000 1.142 91 P CA 0.994 64.130 63.100 0.061 0.000 0.788 91 P CB -0.087 31.650 31.700 0.061 0.000 0.767 92 E N -0.881 119.355 120.200 0.059 0.000 4.395 92 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 92 E C -0.751 175.883 176.600 0.057 0.000 1.926 92 E CA 0.582 57.009 56.400 0.046 0.000 1.001 92 E CB -1.170 28.552 29.700 0.037 0.000 1.026 92 E HN 0.140 nan 8.360 nan 0.000 0.337 93 T N 2.303 116.893 114.554 0.060 0.000 2.749 93 T HA 0.326 4.675 4.350 -0.001 0.000 0.287 93 T C 0.303 175.052 174.700 0.082 0.000 0.970 93 T CA -0.328 61.817 62.100 0.076 0.000 0.980 93 T CB 1.222 70.133 68.868 0.073 0.000 0.924 93 T HN 0.396 nan 8.240 nan 0.000 0.456 94 S N 1.991 117.752 115.700 0.101 0.000 2.584 94 S HA 0.169 4.638 4.470 -0.001 0.000 0.273 94 S C 1.786 176.477 174.600 0.152 0.000 1.311 94 S CA -0.230 58.046 58.200 0.125 0.000 1.034 94 S CB 0.923 64.212 63.200 0.149 0.000 0.939 94 S HN 0.802 nan 8.310 nan 0.000 0.513 95 T N -0.281 114.382 114.554 0.182 0.000 2.803 95 T HA -0.235 4.115 4.350 -0.001 0.000 0.269 95 T C 1.440 176.269 174.700 0.215 0.000 1.052 95 T CA 1.485 63.725 62.100 0.232 0.000 1.136 95 T CB -0.995 68.033 68.868 0.266 0.000 0.864 95 T HN 0.760 nan 8.240 nan 0.000 0.467 96 Y N 1.786 122.146 120.300 0.100 0.000 2.128 96 Y HA -0.069 4.481 4.550 -0.001 0.000 0.284 96 Y C 2.025 177.934 175.900 0.015 0.000 1.154 96 Y CA 1.092 59.235 58.100 0.071 0.000 1.149 96 Y CB -0.574 37.912 38.460 0.045 0.000 0.976 96 Y HN 0.144 nan 8.280 nan 0.000 0.505 97 I N 0.471 121.045 120.570 0.007 0.000 2.226 97 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 97 I C 2.399 178.411 176.117 -0.174 0.000 1.100 97 I CA 1.367 62.567 61.300 -0.167 0.000 1.374 97 I CB -0.698 37.300 38.000 -0.004 0.000 1.057 97 I HN 0.308 nan 8.210 nan 0.000 0.413 98 I N 0.263 120.826 120.570 -0.012 0.000 2.208 98 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 98 I C 1.846 177.905 176.117 -0.097 0.000 1.097 98 I CA 1.488 62.779 61.300 -0.015 0.000 1.363 98 I CB -0.565 37.374 38.000 -0.101 0.000 1.051 98 I HN 0.245 nan 8.210 nan 0.000 0.413 99 D N 0.558 120.903 120.400 -0.091 0.000 2.224 99 D HA -0.162 4.478 4.640 -0.001 0.000 0.205 99 D C 2.042 178.163 176.300 -0.298 0.000 0.965 99 D CA 0.935 54.845 54.000 -0.149 0.000 0.852 99 D CB -0.109 40.692 40.800 0.001 0.000 0.947 99 D HN 0.328 nan 8.370 nan 0.000 0.494 100 K N -0.101 120.061 120.400 -0.397 0.000 2.103 100 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 100 K C 2.013 178.357 176.600 -0.427 0.000 1.052 100 K CA 0.639 56.649 56.287 -0.462 0.000 0.945 100 K CB -0.181 31.938 32.500 -0.636 0.000 0.722 100 K HN 0.037 nan 8.250 nan 0.000 0.443 101 F N 1.072 120.809 119.950 -0.356 0.000 2.102 101 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 101 F C 1.993 177.508 175.800 -0.474 0.000 1.105 101 F CA 0.808 58.569 58.000 -0.398 0.000 1.239 101 F CB -0.024 38.811 39.000 -0.275 0.000 0.991 101 F HN -0.034 nan 8.300 nan 0.000 0.474 102 L N -0.695 120.395 121.223 -0.223 0.000 2.046 102 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 102 L C 2.325 178.991 176.870 -0.340 0.000 1.077 102 L CA 0.715 55.353 54.840 -0.337 0.000 0.747 102 L CB -0.823 41.020 42.059 -0.361 0.000 0.896 102 L HN -0.023 nan 8.230 nan 0.000 0.432 103 V N 0.227 119.919 119.914 -0.369 0.000 2.287 103 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 103 V C 2.434 178.262 176.094 -0.444 0.000 1.053 103 V CA 1.854 63.952 62.300 -0.337 0.000 1.027 103 V CB -0.396 31.295 31.823 -0.219 0.000 0.646 103 V HN 0.345 nan 8.190 nan 0.000 0.447 104 L N -0.207 120.709 121.223 -0.513 0.000 2.046 104 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 104 L C 2.704 179.201 176.870 -0.621 0.000 1.077 104 L CA 1.632 56.049 54.840 -0.706 0.000 0.747 104 L CB -0.759 40.567 42.059 -1.222 0.000 0.896 104 L HN 0.374 nan 8.230 nan 0.000 0.432 105 A N -0.456 122.062 122.820 -0.503 0.000 1.933 105 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 105 A C 2.153 179.660 177.584 -0.128 0.000 1.175 105 A CA 1.794 53.736 52.037 -0.159 0.000 0.628 105 A CB -0.381 18.542 19.000 -0.128 0.000 0.814 105 A HN 0.339 nan 8.150 nan 0.000 0.444 106 E N -0.160 119.914 120.200 -0.209 0.000 2.047 106 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 106 E C 2.026 178.453 176.600 -0.289 0.000 0.987 106 E CA 1.437 57.752 56.400 -0.142 0.000 0.799 106 E CB -0.172 29.493 29.700 -0.060 0.000 0.752 106 E HN 0.606 nan 8.360 nan 0.000 0.449 107 K N 0.271 120.260 120.400 -0.686 0.000 2.113 107 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 107 K C 1.048 177.516 176.600 -0.221 0.000 1.047 107 K CA 1.487 57.306 56.287 -0.780 0.000 0.928 107 K CB -0.069 31.956 32.500 -0.792 0.000 0.716 107 K HN 0.096 nan 8.250 nan 0.000 0.446 108 N N 1.627 120.260 118.700 -0.111 0.000 2.370 108 N HA -0.033 4.707 4.740 -0.001 0.000 0.198 108 N C -1.004 174.526 175.510 0.033 0.000 1.156 108 N CA 0.335 53.395 53.050 0.016 0.000 0.839 108 N CB 0.355 38.911 38.487 0.116 0.000 0.989 108 N HN 0.240 nan 8.380 nan 0.000 0.468 109 E N 0.721 120.931 120.200 0.016 0.000 2.393 109 E HA -0.194 4.156 4.350 -0.001 0.000 0.169 109 E C -0.917 175.717 176.600 0.056 0.000 1.591 109 E CA 0.465 56.894 56.400 0.048 0.000 0.661 109 E CB -1.307 28.429 29.700 0.060 0.000 1.097 109 E HN 0.392 nan 8.360 nan 0.000 0.356 110 L N 0.873 122.130 121.223 0.057 0.000 2.388 110 L HA 0.438 4.777 4.340 -0.001 0.000 0.264 110 L C 0.584 177.497 176.870 0.071 0.000 0.998 110 L CA -1.245 53.635 54.840 0.067 0.000 0.817 110 L CB 1.706 43.812 42.059 0.079 0.000 1.338 110 L HN 0.030 nan 8.230 nan 0.000 0.414 111 E N 1.124 121.370 120.200 0.077 0.000 2.354 111 E HA 0.291 4.641 4.350 -0.001 0.000 0.269 111 E C -0.716 175.916 176.600 0.054 0.000 1.036 111 E CA 0.061 56.517 56.400 0.093 0.000 0.876 111 E CB 1.569 31.331 29.700 0.103 0.000 1.009 111 E HN 0.436 nan 8.360 nan 0.000 0.416 112 T N 1.533 116.113 114.554 0.044 0.000 2.824 112 T HA 0.382 4.731 4.350 -0.001 0.000 0.282 112 T C -0.700 173.940 174.700 -0.100 0.000 0.993 112 T CA -0.515 61.532 62.100 -0.089 0.000 0.967 112 T CB 1.297 69.984 68.868 -0.303 0.000 0.960 112 T HN 0.070 nan 8.240 nan 0.000 0.441 113 V N 4.685 124.494 119.914 -0.175 0.000 2.376 113 V HA 0.424 4.543 4.120 -0.001 0.000 0.287 113 V C 0.014 175.954 176.094 -0.257 0.000 1.015 113 V CA -0.792 61.350 62.300 -0.264 0.000 0.834 113 V CB 1.460 33.022 31.823 -0.435 0.000 1.001 113 V HN 0.885 nan 8.190 nan 0.000 0.428 114 M N 6.141 125.605 119.600 -0.227 0.000 2.162 114 M HA 0.482 4.962 4.480 -0.001 0.000 0.356 114 M C -1.180 175.020 176.300 -0.167 0.000 1.303 114 M CA 0.019 55.190 55.300 -0.215 0.000 1.116 114 M CB 0.920 33.397 32.600 -0.205 0.000 1.632 114 M HN 0.431 nan 8.290 nan 0.000 0.469 115 V N 7.416 127.241 119.914 -0.148 0.000 2.349 115 V HA 0.323 4.443 4.120 -0.001 0.000 0.284 115 V C -0.006 176.056 176.094 -0.054 0.000 1.014 115 V CA -0.766 61.474 62.300 -0.099 0.000 0.826 115 V CB 1.191 32.955 31.823 -0.097 0.000 1.009 115 V HN 0.696 nan 8.190 nan 0.000 0.431 116 I N 4.667 125.229 120.570 -0.013 0.000 2.389 116 I HA 0.175 4.345 4.170 -0.001 0.000 0.295 116 I C 0.721 176.867 176.117 0.047 0.000 1.117 116 I CA 0.685 62.014 61.300 0.047 0.000 1.317 116 I CB -0.255 37.804 38.000 0.099 0.000 1.431 116 I HN 0.701 nan 8.210 nan 0.000 0.521 117 N N 5.960 124.681 118.700 0.036 0.000 2.478 117 N HA 0.171 4.911 4.740 -0.001 0.000 0.275 117 N C 0.020 175.476 175.510 -0.091 0.000 1.221 117 N CA -0.554 52.485 53.050 -0.019 0.000 0.979 117 N CB 0.907 39.381 38.487 -0.022 0.000 1.202 117 N HN 0.394 nan 8.380 nan 0.000 0.564 118 K N 0.435 120.730 120.400 -0.175 0.000 3.129 118 K HA -0.143 4.177 4.320 -0.001 0.000 0.273 118 K C 0.915 177.053 176.600 -0.770 0.000 1.123 118 K CA 0.201 56.293 56.287 -0.325 0.000 0.800 118 K CB -1.078 31.296 32.500 -0.210 0.000 1.238 118 K HN 0.639 nan 8.250 nan 0.000 0.492 119 M N 0.630 119.886 119.600 -0.574 0.000 2.202 119 M HA -0.158 4.322 4.480 -0.001 0.000 0.262 119 M C 1.890 177.926 176.300 -0.440 0.000 1.063 119 M CA 2.012 56.954 55.300 -0.598 0.000 1.097 119 M CB -0.781 31.709 32.600 -0.185 0.000 1.382 119 M HN 0.354 nan 8.290 nan 0.000 0.413 120 D N -0.331 119.894 120.400 -0.291 0.000 2.309 120 D HA -0.175 4.465 4.640 -0.001 0.000 0.212 120 D C 1.771 177.985 176.300 -0.143 0.000 0.968 120 D CA 0.930 54.834 54.000 -0.161 0.000 0.882 120 D CB -0.274 40.460 40.800 -0.110 0.000 0.918 120 D HN 0.282 nan 8.370 nan 0.000 0.503 121 L N -0.220 120.855 121.223 -0.247 0.000 2.477 121 L HA 0.098 4.438 4.340 -0.001 0.000 0.220 121 L C -0.077 176.859 176.870 0.111 0.000 1.106 121 L CA 0.119 54.909 54.840 -0.084 0.000 0.851 121 L CB -0.249 41.767 42.059 -0.071 0.000 0.994 121 L HN -0.084 nan 8.230 nan 0.000 0.462 122 Y N 0.785 121.091 120.300 0.011 0.000 2.377 122 Y HA 0.287 4.837 4.550 -0.001 0.000 0.330 122 Y C 0.741 176.649 175.900 0.013 0.000 1.108 122 Y CA -2.052 56.055 58.100 0.013 0.000 1.308 122 Y CB -0.388 38.080 38.460 0.015 0.000 1.216 122 Y HN 0.211 nan 8.280 nan 0.000 0.518 123 D N 0.468 120.975 120.400 0.178 0.000 2.507 123 D HA 0.126 4.766 4.640 -0.001 0.000 0.280 123 D C 0.793 177.137 176.300 0.072 0.000 1.219 123 D CA -0.389 53.668 54.000 0.096 0.000 1.085 123 D CB 0.615 41.454 40.800 0.065 0.000 1.134 123 D HN 0.270 nan 8.370 nan 0.000 0.583 124 E N -0.344 119.883 120.200 0.046 0.000 2.110 124 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 124 E C 1.408 178.017 176.600 0.015 0.000 0.988 124 E CA 1.049 57.468 56.400 0.032 0.000 0.804 124 E CB -0.263 29.452 29.700 0.025 0.000 0.745 124 E HN 0.473 nan 8.360 nan 0.000 0.458 125 D N 0.907 121.310 120.400 0.006 0.000 2.117 125 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 125 D C 1.404 177.677 176.300 -0.044 0.000 0.982 125 D CA 0.793 54.786 54.000 -0.012 0.000 0.828 125 D CB -0.110 40.684 40.800 -0.010 0.000 0.967 125 D HN 0.184 nan 8.370 nan 0.000 0.464 126 D N 0.994 121.354 120.400 -0.067 0.000 2.097 126 D HA -0.100 4.539 4.640 -0.001 0.000 0.195 126 D C 2.433 178.620 176.300 -0.188 0.000 0.989 126 D CA 0.362 54.241 54.000 -0.201 0.000 0.827 126 D CB -0.389 40.246 40.800 -0.275 0.000 0.966 126 D HN 0.234 nan 8.370 nan 0.000 0.456 127 L N 0.485 121.680 121.223 -0.047 0.000 2.127 127 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 127 L C 2.684 179.551 176.870 -0.004 0.000 1.089 127 L CA 0.869 55.717 54.840 0.014 0.000 0.757 127 L CB -0.300 41.797 42.059 0.062 0.000 0.899 127 L HN -0.002 nan 8.230 nan 0.000 0.434 128 R N 0.650 121.141 120.500 -0.015 0.000 2.075 128 R HA -0.188 4.151 4.340 -0.001 0.000 0.232 128 R C 2.266 178.557 176.300 -0.015 0.000 1.126 128 R CA 1.485 57.581 56.100 -0.006 0.000 0.963 128 R CB 0.053 30.350 30.300 -0.006 0.000 0.858 128 R HN 0.173 nan 8.270 nan 0.000 0.435 129 K N -0.408 119.964 120.400 -0.047 0.000 2.147 129 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 129 K C 1.865 178.446 176.600 -0.031 0.000 1.049 129 K CA 1.053 57.311 56.287 -0.047 0.000 0.936 129 K CB -0.006 32.438 32.500 -0.093 0.000 0.722 129 K HN 0.003 nan 8.250 nan 0.000 0.446 130 V N 0.727 120.614 119.914 -0.046 0.000 2.270 130 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 130 V C 2.135 178.255 176.094 0.043 0.000 1.043 130 V CA 1.642 63.947 62.300 0.009 0.000 1.014 130 V CB -0.350 31.503 31.823 0.049 0.000 0.645 130 V HN 0.255 nan 8.190 nan 0.000 0.447 131 R N -0.390 120.131 120.500 0.036 0.000 2.261 131 R HA -0.179 4.160 4.340 -0.001 0.000 0.236 131 R C 2.137 178.465 176.300 0.045 0.000 1.141 131 R CA 1.337 57.463 56.100 0.042 0.000 1.001 131 R CB -0.119 30.200 30.300 0.032 0.000 0.866 131 R HN 0.661 nan 8.270 nan 0.000 0.468 132 E N -0.206 120.020 120.200 0.043 0.000 2.230 132 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 132 E C 1.835 178.484 176.600 0.081 0.000 0.987 132 E CA 0.520 56.949 56.400 0.048 0.000 0.841 132 E CB 0.162 29.885 29.700 0.039 0.000 0.783 132 E HN 0.327 nan 8.360 nan 0.000 0.481 133 L N 1.031 122.322 121.223 0.113 0.000 2.095 133 L HA -0.132 4.207 4.340 -0.001 0.000 0.204 133 L C 2.258 179.266 176.870 0.229 0.000 1.080 133 L CA 1.083 56.050 54.840 0.212 0.000 0.759 133 L CB -0.188 41.974 42.059 0.172 0.000 0.914 133 L HN 0.078 nan 8.230 nan 0.000 0.439 134 E N -0.180 120.106 120.200 0.144 0.000 2.077 134 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 134 E C 1.949 178.606 176.600 0.095 0.000 0.989 134 E CA 1.060 57.535 56.400 0.125 0.000 0.800 134 E CB -0.080 29.672 29.700 0.087 0.000 0.746 134 E HN 0.275 nan 8.360 nan 0.000 0.452 135 E N 0.902 121.141 120.200 0.065 0.000 2.219 135 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 135 E C 1.693 178.291 176.600 -0.004 0.000 0.998 135 E CA 1.017 57.436 56.400 0.031 0.000 0.818 135 E CB -0.011 29.704 29.700 0.025 0.000 0.741 135 E HN 0.318 nan 8.360 nan 0.000 0.477 136 I N -1.654 118.898 120.570 -0.030 0.000 2.512 136 I HA -0.129 4.041 4.170 -0.001 0.000 0.247 136 I C 1.117 177.055 176.117 -0.300 0.000 1.094 136 I CA 0.544 61.712 61.300 -0.220 0.000 1.427 136 I CB -0.042 37.695 38.000 -0.438 0.000 1.149 136 I HN 0.065 nan 8.210 nan 0.000 0.438 137 Y N -0.320 120.030 120.300 0.085 0.000 2.457 137 Y HA 0.115 4.665 4.550 -0.001 0.000 0.263 137 Y C 2.620 178.572 175.900 0.086 0.000 1.164 137 Y CA 0.157 58.325 58.100 0.114 0.000 1.274 137 Y CB -0.045 38.505 38.460 0.151 0.000 1.097 137 Y HN 0.016 nan 8.280 nan 0.000 0.523 138 S N 0.466 116.264 115.700 0.163 0.000 2.368 138 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 138 S C 2.263 176.904 174.600 0.068 0.000 1.044 138 S CA 1.868 60.133 58.200 0.109 0.000 1.062 138 S CB -0.768 62.475 63.200 0.071 0.000 0.931 138 S HN 0.614 nan 8.310 nan 0.000 0.440 139 G N -0.242 108.576 108.800 0.031 0.000 2.920 139 G HA2 0.259 4.218 3.960 -0.001 0.000 0.208 139 G HA3 0.259 4.218 3.960 -0.001 0.000 0.208 139 G C 1.028 175.888 174.900 -0.067 0.000 1.159 139 G CA 0.109 45.204 45.100 -0.008 0.000 0.784 139 G HN 0.534 nan 8.290 nan 0.000 0.535 140 L N -2.090 119.074 121.223 -0.097 0.000 2.642 140 L HA 0.439 4.778 4.340 -0.001 0.000 0.233 140 L C -0.249 176.146 176.870 -0.791 0.000 1.077 140 L CA -0.014 54.596 54.840 -0.382 0.000 0.879 140 L CB 0.463 42.337 42.059 -0.307 0.000 1.151 140 L HN 0.043 nan 8.230 nan 0.000 0.495 141 Y N -1.400 118.948 120.300 0.080 0.000 2.624 141 Y HA 0.422 4.971 4.550 -0.001 0.000 0.334 141 Y C -2.649 173.268 175.900 0.029 0.000 1.155 141 Y CA -2.614 55.511 58.100 0.042 0.000 1.046 141 Y CB 0.661 39.130 38.460 0.015 0.000 1.316 141 Y HN -0.272 nan 8.280 nan 0.000 0.457 142 P HA 0.364 nan 4.420 nan 0.000 0.276 142 P C -0.881 176.423 177.300 0.005 0.000 1.230 142 P CA 0.205 63.351 63.100 0.077 0.000 0.776 142 P CB 0.672 32.393 31.700 0.035 0.000 0.888 143 I N 2.645 123.227 120.570 0.020 0.000 2.509 143 I HA 0.429 4.598 4.170 -0.001 0.000 0.293 143 I C -0.244 175.864 176.117 -0.016 0.000 1.020 143 I CA -1.139 60.157 61.300 -0.006 0.000 1.088 143 I CB 2.210 40.240 38.000 0.049 0.000 1.267 143 I HN 0.092 nan 8.210 nan 0.000 0.430 144 V N 2.733 122.615 119.914 -0.052 0.000 2.483 144 V HA 0.528 4.647 4.120 -0.001 0.000 0.297 144 V C -0.625 175.462 176.094 -0.011 0.000 1.027 144 V CA -0.837 61.450 62.300 -0.022 0.000 0.855 144 V CB 1.513 33.311 31.823 -0.041 0.000 0.995 144 V HN 0.646 nan 8.190 nan 0.000 0.424 145 K N 4.055 124.462 120.400 0.011 0.000 2.276 145 K HA 0.597 4.917 4.320 -0.001 0.000 0.285 145 K C 0.324 176.920 176.600 -0.005 0.000 1.062 145 K CA 0.048 56.344 56.287 0.016 0.000 0.918 145 K CB 1.411 33.932 32.500 0.034 0.000 1.055 145 K HN 1.048 nan 8.250 nan 0.000 0.477 146 T N -1.694 112.848 114.554 -0.021 0.000 2.888 146 T HA 0.497 4.847 4.350 -0.001 0.000 0.288 146 T C -0.625 174.036 174.700 -0.065 0.000 1.063 146 T CA -0.903 61.175 62.100 -0.036 0.000 1.010 146 T CB 1.879 70.728 68.868 -0.033 0.000 1.214 146 T HN 0.280 nan 8.240 nan 0.000 0.533 147 S N -0.638 115.026 115.700 -0.059 0.000 2.609 147 S HA 0.568 5.038 4.470 -0.001 0.000 0.250 147 S C 1.059 175.631 174.600 -0.047 0.000 1.112 147 S CA -0.078 58.078 58.200 -0.074 0.000 1.102 147 S CB 0.429 63.580 63.200 -0.082 0.000 1.124 147 S HN 1.184 nan 8.310 nan 0.000 0.460 148 A N 5.292 128.088 122.820 -0.041 0.000 1.948 148 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 148 A C 2.174 179.746 177.584 -0.020 0.000 1.177 148 A CA 1.373 53.396 52.037 -0.022 0.000 0.636 148 A CB -0.315 18.676 19.000 -0.016 0.000 0.815 148 A HN 0.692 nan 8.150 nan 0.000 0.449 149 K N -0.901 119.481 120.400 -0.030 0.000 1.980 149 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 149 K C 2.096 178.682 176.600 -0.024 0.000 1.043 149 K CA 1.851 58.123 56.287 -0.025 0.000 0.938 149 K CB -1.245 31.236 32.500 -0.032 0.000 0.724 149 K HN 0.444 nan 8.250 nan 0.000 0.438 150 T N -0.382 114.153 114.554 -0.032 0.000 2.915 150 T HA -0.035 4.315 4.350 -0.001 0.000 0.269 150 T C 1.257 175.944 174.700 -0.022 0.000 1.071 150 T CA 1.505 63.588 62.100 -0.027 0.000 1.132 150 T CB -0.192 68.655 68.868 -0.035 0.000 0.878 150 T HN 0.598 nan 8.240 nan 0.000 0.479 151 G N 1.142 109.928 108.800 -0.023 0.000 2.176 151 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.232 151 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.232 151 G C 0.245 175.133 174.900 -0.020 0.000 0.986 151 G CA 0.188 45.278 45.100 -0.017 0.000 0.643 151 G HN 0.586 nan 8.290 nan 0.000 0.522 152 M N 0.982 120.567 119.600 -0.025 0.000 2.284 152 M HA 0.421 4.901 4.480 -0.001 0.000 0.351 152 M C 1.603 177.890 176.300 -0.022 0.000 1.443 152 M CA 2.191 57.477 55.300 -0.023 0.000 1.031 152 M CB 0.234 32.818 32.600 -0.027 0.000 1.893 152 M HN 1.673 nan 8.290 nan 0.000 0.456 153 G N 3.979 112.770 108.800 -0.016 0.000 2.184 153 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.264 153 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.264 153 G C 0.285 175.176 174.900 -0.016 0.000 0.975 153 G CA 0.608 45.702 45.100 -0.010 0.000 0.642 153 G HN 0.708 nan 8.290 nan 0.000 0.536 154 I N 0.784 121.340 120.570 -0.023 0.000 2.163 154 I HA 0.061 4.231 4.170 -0.001 0.000 0.240 154 I C 2.484 178.566 176.117 -0.057 0.000 1.081 154 I CA 2.000 63.281 61.300 -0.032 0.000 1.353 154 I CB -0.474 37.513 38.000 -0.022 0.000 1.054 154 I HN 0.157 nan 8.210 nan 0.000 0.407 155 E N 0.513 120.678 120.200 -0.058 0.000 2.130 155 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 155 E C 2.167 178.705 176.600 -0.104 0.000 0.998 155 E CA 1.384 57.730 56.400 -0.090 0.000 0.806 155 E CB -0.248 29.412 29.700 -0.067 0.000 0.738 155 E HN 0.533 nan 8.360 nan 0.000 0.459 156 E N -0.595 119.575 120.200 -0.051 0.000 2.150 156 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 156 E C 1.917 178.543 176.600 0.044 0.000 0.985 156 E CA 0.687 57.077 56.400 -0.017 0.000 0.814 156 E CB -0.057 29.664 29.700 0.034 0.000 0.752 156 E HN 0.216 nan 8.360 nan 0.000 0.466 157 L N 1.208 122.449 121.223 0.029 0.000 2.179 157 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 157 L C 1.961 178.806 176.870 -0.042 0.000 1.096 157 L CA 1.528 56.412 54.840 0.074 0.000 0.779 157 L CB -0.109 41.946 42.059 -0.006 0.000 0.922 157 L HN -0.078 nan 8.230 nan 0.000 0.443 158 K N -0.558 119.706 120.400 -0.226 0.000 2.147 158 K HA -0.213 4.107 4.320 -0.001 0.000 0.205 158 K C 1.954 178.193 176.600 -0.603 0.000 1.049 158 K CA 1.218 57.148 56.287 -0.595 0.000 0.936 158 K CB 0.017 32.098 32.500 -0.699 0.000 0.722 158 K HN 0.190 nan 8.250 nan 0.000 0.446 159 E N -0.201 119.790 120.200 -0.348 0.000 2.153 159 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 159 E C 1.191 177.597 176.600 -0.323 0.000 0.988 159 E CA 1.427 57.616 56.400 -0.351 0.000 0.811 159 E CB -0.030 29.463 29.700 -0.346 0.000 0.746 159 E HN 0.380 nan 8.360 nan 0.000 0.466 160 Y N -0.870 119.335 120.300 -0.159 0.000 2.448 160 Y HA 0.126 4.676 4.550 -0.001 0.000 0.289 160 Y C 1.867 177.744 175.900 -0.040 0.000 1.114 160 Y CA 0.407 58.462 58.100 -0.075 0.000 1.235 160 Y CB 0.025 38.459 38.460 -0.043 0.000 1.045 160 Y HN -0.020 nan 8.280 nan 0.000 0.554 161 L N -0.103 121.163 121.223 0.071 0.000 2.217 161 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 161 L C 0.808 177.840 176.870 0.271 0.000 1.107 161 L CA 0.540 55.472 54.840 0.154 0.000 0.783 161 L CB -0.442 41.630 42.059 0.021 0.000 0.919 161 L HN -0.031 nan 8.230 nan 0.000 0.442 162 K N 0.664 121.127 120.400 0.105 0.000 2.543 162 K HA -0.030 4.289 4.320 -0.001 0.000 0.279 162 K C 1.267 177.986 176.600 0.199 0.000 1.001 162 K CA 0.731 57.140 56.287 0.203 0.000 1.088 162 K CB 0.145 32.636 32.500 -0.015 0.000 0.863 162 K HN 0.311 nan 8.250 nan 0.000 0.488 163 G N 3.320 112.256 108.800 0.227 0.000 3.163 163 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.227 163 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.227 163 G C 0.019 175.037 174.900 0.195 0.000 1.300 163 G CA 0.647 45.847 45.100 0.166 0.000 0.867 163 G HN 0.589 nan 8.290 nan 0.000 0.533 164 K N 0.557 121.079 120.400 0.203 0.000 2.234 164 K HA 0.514 4.833 4.320 -0.001 0.000 0.251 164 K C 0.349 177.106 176.600 0.261 0.000 1.011 164 K CA 0.046 56.456 56.287 0.204 0.000 0.889 164 K CB 0.714 33.319 32.500 0.175 0.000 1.011 164 K HN 0.329 nan 8.250 nan 0.000 0.505 165 I N 1.491 122.186 120.570 0.208 0.000 2.312 165 I HA 0.101 4.270 4.170 -0.001 0.000 0.290 165 I C -0.361 175.843 176.117 0.145 0.000 1.008 165 I CA -0.174 61.240 61.300 0.191 0.000 1.226 165 I CB 1.540 39.592 38.000 0.085 0.000 1.371 165 I HN 0.472 nan 8.210 nan 0.000 0.468 166 S N 3.595 119.396 115.700 0.169 0.000 2.568 166 S HA 0.520 4.989 4.470 -0.001 0.000 0.302 166 S C -0.276 174.359 174.600 0.059 0.000 1.082 166 S CA -0.493 57.785 58.200 0.128 0.000 1.009 166 S CB 2.229 65.549 63.200 0.201 0.000 1.069 166 S HN 0.615 nan 8.310 nan 0.000 0.500 167 T N 3.276 117.834 114.554 0.006 0.000 2.812 167 T HA 0.484 4.833 4.350 -0.001 0.000 0.282 167 T C -0.450 174.211 174.700 -0.065 0.000 0.990 167 T CA -0.735 61.330 62.100 -0.058 0.000 0.960 167 T CB 0.193 68.972 68.868 -0.148 0.000 0.948 167 T HN 0.467 nan 8.240 nan 0.000 0.438 168 M N 3.590 123.151 119.600 -0.064 0.000 2.250 168 M HA 0.624 5.104 4.480 -0.001 0.000 0.344 168 M C 0.089 176.302 176.300 -0.146 0.000 1.150 168 M CA -0.573 54.678 55.300 -0.082 0.000 1.147 168 M CB 1.055 33.628 32.600 -0.046 0.000 1.498 168 M HN 0.745 nan 8.290 nan 0.000 0.461 169 A N 1.602 124.288 122.820 -0.223 0.000 2.520 169 A HA 0.944 5.264 4.320 -0.001 0.000 0.298 169 A C -0.412 176.838 177.584 -0.556 0.000 1.051 169 A CA -0.069 51.731 52.037 -0.395 0.000 0.690 169 A CB 1.997 20.714 19.000 -0.471 0.000 1.281 169 A HN 1.070 nan 8.150 nan 0.000 0.402 170 G N -0.054 108.413 108.800 -0.554 0.000 2.350 170 G HA2 0.498 4.458 3.960 -0.001 0.000 0.305 170 G HA3 0.498 4.458 3.960 -0.001 0.000 0.305 170 G C -1.088 173.848 174.900 0.060 0.000 1.479 170 G CA -0.951 43.977 45.100 -0.287 0.000 0.949 170 G HN 0.992 nan 8.290 nan 0.000 0.651 171 L N 1.126 122.455 121.223 0.178 0.000 2.514 171 L HA 0.214 4.553 4.340 -0.001 0.000 0.280 171 L C 1.248 178.167 176.870 0.083 0.000 1.223 171 L CA -0.211 54.723 54.840 0.158 0.000 0.864 171 L CB 0.517 42.659 42.059 0.138 0.000 1.118 171 L HN 0.587 nan 8.230 nan 0.000 0.494 172 S N 1.987 117.731 115.700 0.074 0.000 2.575 172 S HA 0.229 4.698 4.470 -0.001 0.000 0.295 172 S C 1.099 175.723 174.600 0.039 0.000 1.267 172 S CA 0.362 58.590 58.200 0.046 0.000 1.074 172 S CB 0.682 63.907 63.200 0.041 0.000 0.829 172 S HN 1.056 nan 8.310 nan 0.000 0.497 173 G N 1.530 110.347 108.800 0.028 0.000 2.234 173 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.235 173 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.235 173 G C 0.808 175.723 174.900 0.026 0.000 0.997 173 G CA 0.079 45.195 45.100 0.026 0.000 0.623 173 G HN 0.729 nan 8.290 nan 0.000 0.514 174 V N 0.954 120.884 119.914 0.028 0.000 2.828 174 V HA 0.321 4.441 4.120 -0.001 0.000 0.260 174 V C 2.106 178.206 176.094 0.010 0.000 1.101 174 V CA 3.489 65.805 62.300 0.026 0.000 1.123 174 V CB -0.264 31.570 31.823 0.020 0.000 0.704 174 V HN 2.308 nan 8.190 nan 0.000 0.493 175 G N -1.021 107.782 108.800 0.003 0.000 2.148 175 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.157 175 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.157 175 G C 0.629 175.525 174.900 -0.007 0.000 1.012 175 G CA 0.347 45.445 45.100 -0.003 0.000 0.677 175 G HN 0.444 nan 8.290 nan 0.000 0.506 176 K N 0.431 120.824 120.400 -0.011 0.000 2.032 176 K HA -0.080 4.240 4.320 -0.001 0.000 0.209 176 K C 2.595 179.197 176.600 0.003 0.000 1.048 176 K CA 1.726 58.005 56.287 -0.014 0.000 0.927 176 K CB -0.277 32.206 32.500 -0.028 0.000 0.712 176 K HN 0.290 nan 8.250 nan 0.000 0.441 177 S N 0.347 116.049 115.700 0.004 0.000 2.406 177 S HA -0.073 4.397 4.470 -0.001 0.000 0.228 177 S C 1.947 176.557 174.600 0.017 0.000 1.020 177 S CA 1.210 59.417 58.200 0.011 0.000 0.965 177 S CB -0.060 63.144 63.200 0.005 0.000 0.798 177 S HN 0.205 nan 8.310 nan 0.000 0.488 178 S N 1.509 117.216 115.700 0.011 0.000 2.383 178 S HA 0.082 4.552 4.470 -0.001 0.000 0.227 178 S C 1.741 176.351 174.600 0.017 0.000 1.026 178 S CA 0.894 59.101 58.200 0.011 0.000 0.981 178 S CB -0.372 62.829 63.200 0.002 0.000 0.818 178 S HN 0.426 nan 8.310 nan 0.000 0.472 179 L N 0.792 122.025 121.223 0.017 0.000 2.046 179 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 179 L C 2.382 179.286 176.870 0.057 0.000 1.077 179 L CA 0.715 55.569 54.840 0.023 0.000 0.747 179 L CB -0.508 41.558 42.059 0.012 0.000 0.896 179 L HN 0.272 nan 8.230 nan 0.000 0.432 180 L N 0.334 121.603 121.223 0.076 0.000 2.013 180 L HA -0.296 4.044 4.340 -0.001 0.000 0.212 180 L C 2.273 179.217 176.870 0.123 0.000 1.073 180 L CA 1.905 56.823 54.840 0.131 0.000 0.753 180 L CB -0.948 41.171 42.059 0.100 0.000 0.890 180 L HN 0.334 nan 8.230 nan 0.000 0.432 181 N N -0.656 118.088 118.700 0.073 0.000 2.396 181 N HA -0.101 4.639 4.740 -0.001 0.000 0.180 181 N C 1.638 177.182 175.510 0.057 0.000 1.028 181 N CA 1.037 54.122 53.050 0.059 0.000 0.893 181 N CB 0.179 38.687 38.487 0.035 0.000 0.967 181 N HN 0.512 nan 8.380 nan 0.000 0.440 182 A N 0.657 123.508 122.820 0.051 0.000 1.968 182 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 182 A C 2.196 179.812 177.584 0.053 0.000 1.169 182 A CA 0.480 52.540 52.037 0.038 0.000 0.638 182 A CB -0.265 18.748 19.000 0.020 0.000 0.812 182 A HN 0.291 nan 8.150 nan 0.000 0.446 183 I N -0.974 119.644 120.570 0.081 0.000 2.406 183 I HA -0.055 4.114 4.170 -0.001 0.000 0.249 183 I C 0.534 176.745 176.117 0.157 0.000 1.122 183 I CA 0.847 62.210 61.300 0.105 0.000 1.431 183 I CB -0.059 38.003 38.000 0.104 0.000 1.087 183 I HN 0.270 nan 8.210 nan 0.000 0.424 184 N N 0.736 119.532 118.700 0.160 0.000 2.685 184 N HA 0.233 4.973 4.740 -0.001 0.000 0.252 184 N C -2.616 172.946 175.510 0.087 0.000 1.261 184 N CA -1.291 51.843 53.050 0.140 0.000 0.768 184 N CB 1.614 40.222 38.487 0.202 0.000 1.304 184 N HN -0.202 nan 8.380 nan 0.000 0.536 185 P HA -0.081 nan 4.420 nan 0.000 0.259 185 P C 0.870 178.188 177.300 0.029 0.000 1.155 185 P CA 1.420 64.543 63.100 0.039 0.000 0.759 185 P CB 0.487 32.205 31.700 0.030 0.000 0.753 186 G N 2.336 111.150 108.800 0.023 0.000 2.424 186 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.207 186 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.207 186 G C -0.048 174.856 174.900 0.007 0.000 1.061 186 G CA -0.500 44.607 45.100 0.012 0.000 0.657 186 G HN 0.473 nan 8.290 nan 0.000 0.508 187 L N 1.945 123.177 121.223 0.014 0.000 2.426 187 L HA 0.558 4.898 4.340 -0.001 0.000 0.271 187 L C 0.678 177.555 176.870 0.011 0.000 1.169 187 L CA 0.408 55.249 54.840 0.002 0.000 0.836 187 L CB 0.984 43.047 42.059 0.007 0.000 1.112 187 L HN 0.634 nan 8.230 nan 0.000 0.465 188 K N 2.495 122.893 120.400 -0.004 0.000 2.587 188 K HA 0.500 4.820 4.320 -0.001 0.000 0.276 188 K C -1.351 175.243 176.600 -0.010 0.000 0.956 188 K CA -1.026 55.262 56.287 0.001 0.000 0.857 188 K CB 1.305 33.806 32.500 0.002 0.000 1.431 188 K HN 0.296 nan 8.250 nan 0.000 0.420 189 L N 1.498 122.718 121.223 -0.006 0.000 2.474 189 L HA 0.278 4.617 4.340 -0.001 0.000 0.259 189 L C 1.066 177.927 176.870 -0.015 0.000 1.232 189 L CA -0.825 54.007 54.840 -0.014 0.000 0.821 189 L CB 0.207 42.259 42.059 -0.012 0.000 1.108 189 L HN 0.551 nan 8.230 nan 0.000 0.495 205 T N 0.904 115.434 114.554 -0.041 0.000 3.658 205 T HA 0.416 4.765 4.350 -0.001 0.000 0.245 205 T C 0.727 175.404 174.700 -0.037 0.000 1.292 205 T CA 0.277 62.353 62.100 -0.041 0.000 1.598 205 T CB -0.132 68.709 68.868 -0.045 0.000 0.861 205 T HN 0.718 nan 8.240 nan 0.000 0.663 206 T N -1.141 113.387 114.554 -0.043 0.000 3.169 206 T HA 0.166 4.516 4.350 -0.001 0.000 0.250 206 T C 0.919 175.583 174.700 -0.060 0.000 1.111 206 T CA 0.203 62.273 62.100 -0.050 0.000 1.010 206 T CB -0.571 68.266 68.868 -0.052 0.000 0.984 206 T HN 0.696 nan 8.240 nan 0.000 0.537 207 T N -0.086 114.434 114.554 -0.058 0.000 2.902 207 T HA 0.807 5.156 4.350 -0.001 0.000 0.283 207 T C 0.405 175.095 174.700 -0.017 0.000 1.009 207 T CA -0.696 61.364 62.100 -0.067 0.000 1.051 207 T CB 1.632 70.409 68.868 -0.152 0.000 0.999 207 T HN 0.357 nan 8.240 nan 0.000 0.474 208 A N 2.064 124.876 122.820 -0.013 0.000 2.292 208 A HA 0.585 4.904 4.320 -0.001 0.000 0.265 208 A C 0.244 177.850 177.584 0.036 0.000 1.133 208 A CA -0.512 51.522 52.037 -0.006 0.000 0.807 208 A CB 0.155 19.138 19.000 -0.029 0.000 1.102 208 A HN 0.915 nan 8.150 nan 0.000 0.502 209 Q N -1.298 118.508 119.800 0.010 0.000 2.501 209 Q HA 0.577 4.916 4.340 -0.001 0.000 0.288 209 Q C -1.690 174.296 176.000 -0.024 0.000 1.051 209 Q CA -0.648 55.164 55.803 0.014 0.000 0.788 209 Q CB 2.172 30.917 28.738 0.012 0.000 1.469 209 Q HN 0.629 nan 8.270 nan 0.000 0.416 210 L N 2.206 123.406 121.223 -0.038 0.000 2.296 210 L HA 0.525 4.865 4.340 -0.001 0.000 0.286 210 L C -0.888 175.991 176.870 0.015 0.000 1.023 210 L CA -0.636 54.175 54.840 -0.049 0.000 0.812 210 L CB 0.965 42.907 42.059 -0.195 0.000 1.223 210 L HN 0.365 nan 8.230 nan 0.000 0.421 211 L N 3.964 125.160 121.223 -0.044 0.000 2.282 211 L HA 0.430 4.769 4.340 -0.001 0.000 0.288 211 L C 0.147 176.877 176.870 -0.235 0.000 1.033 211 L CA -0.452 54.306 54.840 -0.136 0.000 0.807 211 L CB 1.612 43.529 42.059 -0.236 0.000 1.209 211 L HN 0.530 nan 8.230 nan 0.000 0.423 212 K N 3.047 123.317 120.400 -0.217 0.000 2.249 212 K HA 0.367 4.687 4.320 -0.001 0.000 0.280 212 K C -0.854 175.459 176.600 -0.479 0.000 1.033 212 K CA -0.351 55.669 56.287 -0.445 0.000 0.946 212 K CB 0.671 32.958 32.500 -0.356 0.000 1.005 212 K HN 0.296 nan 8.250 nan 0.000 0.469 213 F N 2.564 122.221 119.950 -0.489 0.000 2.375 213 F HA -0.002 4.524 4.527 -0.001 0.000 0.333 213 F C 1.546 176.943 175.800 -0.671 0.000 1.104 213 F CA -0.621 56.960 58.000 -0.699 0.000 1.149 213 F CB 1.126 39.377 39.000 -1.249 0.000 1.190 213 F HN 0.729 nan 8.300 nan 0.000 0.533 214 D N 1.810 122.012 120.400 -0.331 0.000 2.133 214 D HA -0.244 4.395 4.640 -0.001 0.000 0.192 214 D C 1.484 177.693 176.300 -0.151 0.000 1.001 214 D CA 1.896 55.789 54.000 -0.179 0.000 0.844 214 D CB -0.184 40.592 40.800 -0.040 0.000 0.944 214 D HN 0.428 nan 8.370 nan 0.000 0.447 215 F N -1.130 118.842 119.950 0.036 0.000 2.693 215 F HA 0.503 5.030 4.527 -0.001 0.000 0.303 215 F C 0.893 176.693 175.800 -0.001 0.000 1.143 215 F CA -0.152 57.845 58.000 -0.005 0.000 1.389 215 F CB -0.508 38.462 39.000 -0.049 0.000 1.060 215 F HN -0.033 nan 8.300 nan 0.000 0.535 216 G N -0.328 108.424 108.800 -0.080 0.000 3.153 216 G HA2 0.433 4.393 3.960 -0.001 0.000 0.686 216 G HA3 0.433 4.393 3.960 -0.001 0.000 0.686 216 G C -0.221 174.700 174.900 0.034 0.000 0.995 216 G CA -0.326 44.747 45.100 -0.045 0.000 0.783 216 G HN 1.883 nan 8.290 nan 0.000 0.551 217 G N 0.478 109.194 108.800 -0.141 0.000 2.357 217 G HA2 0.577 4.536 3.960 -0.001 0.000 0.643 217 G HA3 0.577 4.536 3.960 -0.001 0.000 0.643 217 G C -0.987 173.809 174.900 -0.175 0.000 1.358 217 G CA -0.052 45.078 45.100 0.049 0.000 0.986 217 G HN 1.783 nan 8.290 nan 0.000 0.620 218 Y N -1.753 118.591 120.300 0.073 0.000 2.581 218 Y HA 0.784 5.334 4.550 -0.001 0.000 0.345 218 Y C 0.115 175.920 175.900 -0.159 0.000 1.036 218 Y CA -0.976 57.023 58.100 -0.170 0.000 1.042 218 Y CB 2.444 40.833 38.460 -0.118 0.000 1.289 218 Y HN 0.818 nan 8.280 nan 0.000 0.471 219 V N 2.399 122.189 119.914 -0.207 0.000 2.789 219 V HA 0.623 4.742 4.120 -0.001 0.000 0.311 219 V C -1.013 175.019 176.094 -0.103 0.000 1.073 219 V CA -0.899 61.334 62.300 -0.111 0.000 0.921 219 V CB 1.965 33.706 31.823 -0.137 0.000 1.009 219 V HN 0.624 nan 8.190 nan 0.000 0.426 220 V N 4.907 124.788 119.914 -0.055 0.000 2.843 220 V HA 0.131 4.250 4.120 -0.001 0.000 0.305 220 V C 1.370 177.425 176.094 -0.065 0.000 1.065 220 V CA 0.416 62.678 62.300 -0.065 0.000 1.116 220 V CB 0.972 32.750 31.823 -0.074 0.000 0.968 220 V HN 1.074 nan 8.190 nan 0.000 0.487 221 D N 2.038 122.404 120.400 -0.056 0.000 2.156 221 D HA -0.133 4.507 4.640 -0.001 0.000 0.190 221 D C 1.294 177.566 176.300 -0.045 0.000 0.998 221 D CA 2.092 56.064 54.000 -0.046 0.000 0.842 221 D CB -0.083 40.698 40.800 -0.031 0.000 0.974 221 D HN 0.896 nan 8.370 nan 0.000 0.447 222 T N -2.698 111.825 114.554 -0.052 0.000 2.897 222 T HA 0.642 4.991 4.350 -0.001 0.000 0.278 222 T C -2.642 172.016 174.700 -0.070 0.000 0.981 222 T CA -1.623 60.445 62.100 -0.054 0.000 0.973 222 T CB 1.717 70.552 68.868 -0.055 0.000 1.092 222 T HN -0.195 nan 8.240 nan 0.000 0.543 223 P HA 0.363 nan 4.420 nan 0.000 0.279 223 P C 0.914 178.138 177.300 -0.126 0.000 1.252 223 P CA -0.337 62.713 63.100 -0.083 0.000 0.811 223 P CB 0.242 31.912 31.700 -0.050 0.000 1.035 224 G N 0.889 109.578 108.800 -0.185 0.000 2.065 224 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.396 224 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.396 224 G C -0.233 174.514 174.900 -0.255 0.000 1.446 224 G CA -0.047 44.824 45.100 -0.381 0.000 1.047 224 G HN 0.468 nan 8.290 nan 0.000 0.473 225 F N 1.469 121.459 119.950 0.067 0.000 2.625 225 F HA 0.451 4.978 4.527 -0.000 0.000 0.373 225 F C 1.920 177.836 175.800 0.193 0.000 1.158 225 F CA -0.452 57.613 58.000 0.109 0.000 1.354 225 F CB -1.125 37.947 39.000 0.120 0.000 1.692 225 F HN 0.286 nan 8.300 nan 0.000 0.634 226 A N 1.342 124.315 122.820 0.254 0.000 2.084 226 A HA -0.288 4.032 4.320 -0.001 0.000 0.221 226 A C 1.998 179.667 177.584 0.141 0.000 1.161 226 A CA 1.877 54.044 52.037 0.216 0.000 0.653 226 A CB -0.844 18.217 19.000 0.101 0.000 0.802 226 A HN 0.655 nan 8.150 nan 0.000 0.457 227 N N -0.530 118.231 118.700 0.102 0.000 2.322 227 N HA 0.226 4.965 4.740 -0.001 0.000 0.194 227 N C 0.161 175.674 175.510 0.005 0.000 1.126 227 N CA -0.052 53.023 53.050 0.040 0.000 0.845 227 N CB -0.797 37.702 38.487 0.021 0.000 0.976 227 N HN 0.318 nan 8.380 nan 0.000 0.475 228 L N 0.133 121.349 121.223 -0.011 0.000 4.054 228 L HA -0.250 4.090 4.340 -0.001 0.000 0.475 228 L C -0.689 176.117 176.870 -0.107 0.000 1.166 228 L CA 0.812 55.554 54.840 -0.164 0.000 0.688 228 L CB -1.414 40.453 42.059 -0.320 0.000 1.512 228 L HN 0.429 nan 8.230 nan 0.000 0.799 229 E N 1.269 121.442 120.200 -0.044 0.000 2.014 229 E HA 0.400 4.750 4.350 -0.001 0.000 0.275 229 E C 0.075 176.649 176.600 -0.044 0.000 0.997 229 E CA -0.335 56.045 56.400 -0.033 0.000 0.804 229 E CB 0.951 30.648 29.700 -0.006 0.000 1.090 229 E HN 0.337 nan 8.360 nan 0.000 0.401 230 I N 3.945 124.482 120.570 -0.055 0.000 2.361 230 I HA 0.169 4.339 4.170 -0.001 0.000 0.282 230 I C 0.453 176.562 176.117 -0.013 0.000 1.075 230 I CA -0.015 61.258 61.300 -0.044 0.000 1.205 230 I CB 0.221 38.188 38.000 -0.055 0.000 1.406 230 I HN 0.514 nan 8.210 nan 0.000 0.481 231 N N 2.407 121.106 118.700 -0.002 0.000 2.160 231 N HA -0.003 4.737 4.740 -0.001 0.000 0.242 231 N C 0.534 176.053 175.510 0.016 0.000 1.204 231 N CA 0.044 53.096 53.050 0.003 0.000 0.813 231 N CB 0.620 39.106 38.487 -0.001 0.000 1.384 231 N HN 0.437 nan 8.380 nan 0.000 0.476 232 D N 1.474 121.889 120.400 0.024 0.000 2.392 232 D HA 0.064 4.704 4.640 -0.001 0.000 0.228 232 D C 0.434 176.773 176.300 0.065 0.000 1.003 232 D CA 0.557 54.580 54.000 0.038 0.000 0.917 232 D CB 0.686 41.509 40.800 0.038 0.000 0.890 232 D HN 0.363 nan 8.370 nan 0.000 0.532 233 I N 1.182 121.794 120.570 0.070 0.000 2.354 233 I HA 0.120 4.290 4.170 -0.001 0.000 0.292 233 I C 0.515 176.673 176.117 0.069 0.000 0.989 233 I CA -0.814 60.556 61.300 0.116 0.000 1.188 233 I CB 1.614 39.718 38.000 0.173 0.000 1.342 233 I HN -0.376 nan 8.210 nan 0.000 0.457 234 E N 7.778 128.022 120.200 0.073 0.000 2.366 234 E HA 0.175 4.525 4.350 -0.001 0.000 0.266 234 E C -1.734 174.862 176.600 -0.006 0.000 1.051 234 E CA -1.605 54.809 56.400 0.024 0.000 0.884 234 E CB 0.876 30.602 29.700 0.042 0.000 1.006 234 E HN 0.260 nan 8.360 nan 0.000 0.417 235 P HA -0.236 nan 4.420 nan 0.000 0.214 235 P C 0.656 177.961 177.300 0.007 0.000 1.169 235 P CA 1.553 64.472 63.100 -0.301 0.000 0.908 235 P CB 0.116 31.451 31.700 -0.608 0.000 0.791 236 E N 0.195 120.450 120.200 0.092 0.000 2.463 236 E HA -0.226 4.124 4.350 -0.001 0.000 0.201 236 E C 1.782 178.429 176.600 0.078 0.000 1.045 236 E CA 1.073 57.574 56.400 0.168 0.000 0.872 236 E CB -0.807 28.964 29.700 0.118 0.000 0.797 236 E HN 0.485 nan 8.360 nan 0.000 0.538 237 E N 1.010 121.253 120.200 0.072 0.000 2.140 237 E HA -0.007 4.343 4.350 -0.001 0.000 0.191 237 E C 2.312 178.846 176.600 -0.110 0.000 0.973 237 E CA -0.054 56.365 56.400 0.033 0.000 0.829 237 E CB -0.009 29.751 29.700 0.100 0.000 0.781 237 E HN 0.214 nan 8.360 nan 0.000 0.466 238 L N 1.933 123.214 121.223 0.098 0.000 2.034 238 L HA -0.298 4.042 4.340 -0.001 0.000 0.217 238 L C 2.669 179.645 176.870 0.176 0.000 1.077 238 L CA 2.409 57.411 54.840 0.270 0.000 0.769 238 L CB -0.548 41.791 42.059 0.468 0.000 0.890 238 L HN 0.270 nan 8.230 nan 0.000 0.435 239 K N -1.386 119.056 120.400 0.072 0.000 2.218 239 K HA -0.248 4.072 4.320 -0.001 0.000 0.205 239 K C 1.486 177.976 176.600 -0.184 0.000 1.046 239 K CA 1.756 57.944 56.287 -0.164 0.000 0.933 239 K CB -0.544 31.942 32.500 -0.023 0.000 0.728 239 K HN 0.503 nan 8.250 nan 0.000 0.454 240 H N -0.619 118.358 119.070 -0.155 0.000 2.547 240 H HA 0.014 4.570 4.556 -0.001 0.000 0.266 240 H C 0.233 175.473 175.328 -0.146 0.000 0.988 240 H CA 0.546 56.461 56.048 -0.220 0.000 1.147 240 H CB -0.093 29.437 29.762 -0.387 0.000 1.365 240 H HN 0.423 nan 8.280 nan 0.000 0.589 241 Y N -0.900 119.503 120.300 0.171 0.000 2.681 241 Y HA 0.181 4.730 4.550 -0.001 0.000 0.267 241 Y C -0.331 175.481 175.900 -0.147 0.000 1.166 241 Y CA -0.423 57.707 58.100 0.050 0.000 1.209 241 Y CB 0.323 38.809 38.460 0.043 0.000 1.161 241 Y HN -0.079 nan 8.280 nan 0.000 0.534 242 F N 0.631 120.481 119.950 -0.168 0.000 2.686 242 F HA 0.324 4.850 4.527 -0.000 0.000 0.365 242 F C 1.004 176.617 175.800 -0.311 0.000 1.196 242 F CA -1.487 56.251 58.000 -0.437 0.000 1.198 242 F CB 0.636 38.849 39.000 -1.313 0.000 1.454 242 F HN -0.123 nan 8.300 nan 0.000 0.539 243 K N 0.915 121.307 120.400 -0.013 0.000 2.037 243 K HA -0.359 3.960 4.320 -0.001 0.000 0.229 243 K C 1.469 178.102 176.600 0.054 0.000 1.040 243 K CA 2.710 59.002 56.287 0.009 0.000 0.981 243 K CB -0.120 32.336 32.500 -0.073 0.000 0.749 243 K HN 0.551 nan 8.250 nan 0.000 0.451 244 E N 0.006 120.249 120.200 0.071 0.000 2.164 244 E HA -0.194 4.156 4.350 -0.001 0.000 0.206 244 E C 0.495 177.290 176.600 0.324 0.000 1.032 244 E CA 1.295 57.807 56.400 0.188 0.000 0.832 244 E CB -0.286 29.583 29.700 0.281 0.000 0.742 244 E HN 0.197 nan 8.360 nan 0.000 0.460 245 F N -0.041 119.877 119.950 -0.054 0.000 2.494 245 F HA 0.442 4.969 4.527 -0.001 0.000 0.351 245 F C 1.249 177.019 175.800 -0.051 0.000 1.205 245 F CA 0.144 58.043 58.000 -0.168 0.000 1.125 245 F CB 0.336 39.126 39.000 -0.351 0.000 1.268 245 F HN 0.047 nan 8.300 nan 0.000 0.593 246 G N 2.648 111.532 108.800 0.141 0.000 4.339 246 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.163 246 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.163 246 G C 0.747 175.694 174.900 0.077 0.000 1.118 246 G CA -0.038 45.134 45.100 0.120 0.000 1.022 246 G HN 0.403 nan 8.290 nan 0.000 0.337 247 D N 1.081 121.514 120.400 0.056 0.000 2.378 247 D HA 0.067 4.707 4.640 -0.001 0.000 0.227 247 D C 0.609 176.922 176.300 0.023 0.000 1.012 247 D CA 0.485 54.506 54.000 0.035 0.000 0.905 247 D CB 0.368 41.183 40.800 0.026 0.000 0.895 247 D HN 0.129 nan 8.370 nan 0.000 0.532 248 K N 0.595 121.006 120.400 0.018 0.000 2.205 248 K HA 0.214 4.534 4.320 -0.001 0.000 0.279 248 K C -0.501 176.111 176.600 0.021 0.000 1.027 248 K CA -0.304 55.978 56.287 -0.008 0.000 0.932 248 K CB 1.174 33.631 32.500 -0.073 0.000 1.032 248 K HN -0.161 nan 8.250 nan 0.000 0.466 249 Q N 1.730 121.541 119.800 0.018 0.000 2.307 249 Q HA 0.409 4.749 4.340 -0.001 0.000 0.262 249 Q C -1.115 174.914 176.000 0.049 0.000 0.961 249 Q CA -0.264 55.559 55.803 0.033 0.000 0.882 249 Q CB 1.547 30.294 28.738 0.015 0.000 1.264 249 Q HN 0.574 nan 8.270 nan 0.000 0.446 250 C N 2.497 121.842 119.300 0.074 0.000 2.456 250 C HA 0.374 4.834 4.460 -0.001 0.000 0.325 250 C C 1.467 176.521 174.990 0.106 0.000 1.217 250 C CA -0.880 58.206 59.018 0.114 0.000 1.687 250 C CB 0.313 28.137 27.740 0.141 0.000 2.270 250 C HN 1.040 nan 8.230 nan 0.000 0.499 251 F N 1.954 121.901 119.950 -0.005 0.000 2.024 251 F HA -0.101 4.425 4.527 -0.001 0.000 0.296 251 F C 0.836 176.533 175.800 -0.172 0.000 1.137 251 F CA 1.676 59.598 58.000 -0.130 0.000 1.200 251 F CB -0.359 38.501 39.000 -0.234 0.000 0.954 251 F HN 0.521 nan 8.300 nan 0.000 0.497 252 F N 0.436 120.437 119.950 0.085 0.000 2.490 252 F HA 0.144 4.670 4.527 -0.001 0.000 0.336 252 F C 0.988 176.736 175.800 -0.087 0.000 1.178 252 F CA 0.086 58.064 58.000 -0.037 0.000 1.301 252 F CB 0.047 39.106 39.000 0.097 0.000 1.175 252 F HN -0.208 nan 8.300 nan 0.000 0.593 253 S N 1.496 117.263 115.700 0.112 0.000 2.465 253 S HA 0.136 4.606 4.470 -0.001 0.000 0.280 253 S C -0.319 174.325 174.600 0.075 0.000 1.232 253 S CA -0.417 57.813 58.200 0.050 0.000 1.066 253 S CB -0.593 62.626 63.200 0.031 0.000 0.929 253 S HN 0.727 nan 8.310 nan 0.000 0.494 254 D N 3.154 123.584 120.400 0.049 0.000 3.133 254 D HA -0.203 4.437 4.640 -0.001 0.000 0.239 254 D C -0.390 175.886 176.300 -0.039 0.000 1.136 254 D CA 0.683 54.697 54.000 0.024 0.000 0.898 254 D CB -1.418 39.412 40.800 0.049 0.000 0.959 254 D HN 0.618 nan 8.370 nan 0.000 0.415 255 C N 3.531 122.764 119.300 -0.111 0.000 2.415 255 C HA 0.382 4.842 4.460 -0.001 0.000 0.369 255 C C 1.630 176.258 174.990 -0.602 0.000 1.279 255 C CA -0.692 58.194 59.018 -0.221 0.000 1.886 255 C CB 0.040 27.716 27.740 -0.106 0.000 2.468 255 C HN 0.529 nan 8.230 nan 0.000 0.553 256 N N 3.206 121.649 118.700 -0.428 0.000 2.521 256 N HA -0.021 4.719 4.740 -0.001 0.000 0.188 256 N C 0.614 175.880 175.510 -0.408 0.000 1.146 256 N CA 0.586 53.390 53.050 -0.409 0.000 0.893 256 N CB -0.322 37.997 38.487 -0.280 0.000 0.975 256 N HN 0.881 nan 8.380 nan 0.000 0.451 257 H N -2.817 116.193 119.070 -0.100 0.000 3.211 257 H HA -0.131 4.425 4.556 -0.001 0.000 0.240 257 H C 1.101 176.420 175.328 -0.015 0.000 1.148 257 H CA 0.727 56.739 56.048 -0.061 0.000 1.160 257 H CB -1.797 27.905 29.762 -0.101 0.000 1.232 257 H HN 0.069 nan 8.280 nan 0.000 0.321 258 V N 0.429 120.254 119.914 -0.149 0.000 2.804 258 V HA -0.036 4.084 4.120 -0.001 0.000 0.218 258 V C 2.088 178.146 176.094 -0.060 0.000 1.159 258 V CA 1.514 63.700 62.300 -0.189 0.000 1.223 258 V CB -0.054 31.433 31.823 -0.560 0.000 0.917 258 V HN 0.167 nan 8.190 nan 0.000 0.510 259 D N -0.534 119.813 120.400 -0.088 0.000 2.183 259 D HA 0.013 4.653 4.640 -0.001 0.000 0.205 259 D C 0.650 176.917 176.300 -0.054 0.000 0.962 259 D CA 0.225 54.202 54.000 -0.037 0.000 0.849 259 D CB -0.209 40.580 40.800 -0.019 0.000 0.978 259 D HN 0.436 nan 8.370 nan 0.000 0.488 260 E N 1.469 121.610 120.200 -0.098 0.000 3.231 260 E HA -0.140 4.209 4.350 -0.001 0.000 0.271 260 E C -1.632 174.983 176.600 0.024 0.000 0.877 260 E CA -0.138 56.208 56.400 -0.090 0.000 0.973 260 E CB 0.292 29.942 29.700 -0.082 0.000 0.922 260 E HN 0.107 nan 8.360 nan 0.000 0.532 261 P HA -0.228 nan 4.420 nan 0.000 0.219 261 P C -0.276 177.057 177.300 0.054 0.000 1.153 261 P CA 1.511 64.662 63.100 0.084 0.000 0.865 261 P CB 0.275 32.078 31.700 0.170 0.000 0.788 262 E N -1.645 118.635 120.200 0.133 0.000 2.287 262 E HA 0.394 4.744 4.350 -0.001 0.000 0.274 262 E C -1.933 174.750 176.600 0.138 0.000 0.896 262 E CA -0.832 55.618 56.400 0.084 0.000 0.788 262 E CB 1.248 30.972 29.700 0.040 0.000 1.244 262 E HN -0.100 nan 8.360 nan 0.000 0.408 263 C N 3.904 123.243 119.300 0.064 0.000 2.446 263 C HA 0.640 5.100 4.460 -0.001 0.000 0.329 263 C C 1.454 176.448 174.990 0.006 0.000 1.166 263 C CA 0.136 59.194 59.018 0.066 0.000 1.341 263 C CB 0.173 27.944 27.740 0.052 0.000 1.970 263 C HN 1.000 nan 8.230 nan 0.000 0.452 264 G N 3.476 112.288 108.800 0.019 0.000 2.432 264 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.219 264 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.219 264 G C 1.268 176.098 174.900 -0.116 0.000 1.135 264 G CA 1.569 46.649 45.100 -0.033 0.000 0.767 264 G HN 0.729 nan 8.290 nan 0.000 0.550 265 V N 0.597 120.402 119.914 -0.181 0.000 2.283 265 V HA -0.114 4.006 4.120 -0.001 0.000 0.243 265 V C 2.776 178.654 176.094 -0.360 0.000 1.039 265 V CA 1.942 63.997 62.300 -0.407 0.000 1.016 265 V CB -0.368 30.940 31.823 -0.857 0.000 0.650 265 V HN 0.286 nan 8.190 nan 0.000 0.449 266 K N -0.228 119.993 120.400 -0.298 0.000 2.103 266 K HA -0.263 4.057 4.320 -0.001 0.000 0.207 266 K C 2.190 178.628 176.600 -0.268 0.000 1.048 266 K CA 1.809 57.868 56.287 -0.380 0.000 0.930 266 K CB -0.180 32.162 32.500 -0.262 0.000 0.716 266 K HN 0.606 nan 8.250 nan 0.000 0.444 267 E N 0.783 120.881 120.200 -0.171 0.000 2.051 267 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 267 E C 1.952 178.477 176.600 -0.125 0.000 0.991 267 E CA 1.121 57.448 56.400 -0.121 0.000 0.799 267 E CB -0.076 29.577 29.700 -0.077 0.000 0.748 267 E HN 0.270 nan 8.360 nan 0.000 0.449 268 A N 0.666 123.405 122.820 -0.135 0.000 1.948 268 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 268 A C 2.402 179.920 177.584 -0.109 0.000 1.177 268 A CA 1.659 53.630 52.037 -0.109 0.000 0.636 268 A CB -0.705 18.229 19.000 -0.111 0.000 0.815 268 A HN 0.255 nan 8.150 nan 0.000 0.449 269 V N -0.025 119.788 119.914 -0.169 0.000 2.358 269 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 269 V C 2.272 178.296 176.094 -0.116 0.000 1.047 269 V CA 2.148 64.357 62.300 -0.153 0.000 1.035 269 V CB -0.834 30.812 31.823 -0.295 0.000 0.658 269 V HN 0.648 nan 8.190 nan 0.000 0.452 270 E N 0.149 120.270 120.200 -0.131 0.000 2.265 270 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 270 E C 1.870 178.433 176.600 -0.062 0.000 0.996 270 E CA 1.222 57.568 56.400 -0.091 0.000 0.832 270 E CB -0.185 29.459 29.700 -0.092 0.000 0.756 270 E HN 0.743 nan 8.360 nan 0.000 0.491 271 N N -0.829 117.834 118.700 -0.061 0.000 2.245 271 N HA -0.001 4.738 4.740 -0.001 0.000 0.185 271 N C 1.253 176.744 175.510 -0.031 0.000 1.036 271 N CA 0.673 53.698 53.050 -0.042 0.000 0.857 271 N CB 0.424 38.887 38.487 -0.041 0.000 1.015 271 N HN 0.196 nan 8.380 nan 0.000 0.436 272 G N 0.450 109.232 108.800 -0.031 0.000 2.234 272 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.153 272 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.153 272 G C 0.395 175.288 174.900 -0.012 0.000 1.013 272 G CA -0.284 44.806 45.100 -0.017 0.000 0.712 272 G HN 0.215 nan 8.290 nan 0.000 0.491 273 E N -0.402 119.788 120.200 -0.017 0.000 2.285 273 E HA 0.231 4.581 4.350 -0.001 0.000 0.194 273 E C 0.718 177.322 176.600 0.006 0.000 0.997 273 E CA 0.569 56.963 56.400 -0.009 0.000 0.845 273 E CB 0.365 30.054 29.700 -0.017 0.000 0.782 273 E HN 0.581 nan 8.360 nan 0.000 0.491 274 I N 0.920 121.496 120.570 0.010 0.000 2.447 274 I HA 0.275 4.445 4.170 -0.001 0.000 0.287 274 I C -0.371 175.781 176.117 0.058 0.000 1.023 274 I CA -1.059 60.275 61.300 0.057 0.000 1.083 274 I CB 1.729 39.772 38.000 0.073 0.000 1.245 274 I HN -0.087 nan 8.210 nan 0.000 0.434 275 A N 5.311 128.167 122.820 0.059 0.000 2.540 275 A HA 0.087 4.407 4.320 -0.001 0.000 0.239 275 A C 1.174 178.820 177.584 0.104 0.000 1.061 275 A CA 0.138 52.202 52.037 0.045 0.000 0.758 275 A CB 0.118 19.111 19.000 -0.013 0.000 0.991 275 A HN 0.901 nan 8.150 nan 0.000 0.502 276 E N 1.786 122.040 120.200 0.090 0.000 2.085 276 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 276 E C 2.278 178.987 176.600 0.181 0.000 0.994 276 E CA 1.745 58.224 56.400 0.132 0.000 0.801 276 E CB -0.232 29.522 29.700 0.090 0.000 0.743 276 E HN 0.962 nan 8.360 nan 0.000 0.453 277 S N 1.279 117.062 115.700 0.138 0.000 2.374 277 S HA -0.210 4.260 4.470 -0.001 0.000 0.227 277 S C 1.944 176.673 174.600 0.216 0.000 1.037 277 S CA 0.780 59.075 58.200 0.158 0.000 1.024 277 S CB -0.313 62.962 63.200 0.125 0.000 0.861 277 S HN 0.111 nan 8.310 nan 0.000 0.456 278 R N 0.482 121.116 120.500 0.223 0.000 2.082 278 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 278 R C 2.157 178.661 176.300 0.340 0.000 1.136 278 R CA 1.865 58.170 56.100 0.342 0.000 0.935 278 R CB -1.491 29.000 30.300 0.318 0.000 0.842 278 R HN 0.619 nan 8.270 nan 0.000 0.430 279 Y N 2.015 122.460 120.300 0.241 0.000 2.081 279 Y HA -0.300 4.250 4.550 -0.001 0.000 0.280 279 Y C 2.546 178.546 175.900 0.167 0.000 1.163 279 Y CA 2.215 60.449 58.100 0.222 0.000 1.135 279 Y CB -0.443 38.076 38.460 0.099 0.000 0.970 279 Y HN 0.274 nan 8.280 nan 0.000 0.498 280 E N -0.248 120.024 120.200 0.120 0.000 2.033 280 E HA -0.293 4.057 4.350 -0.001 0.000 0.199 280 E C 1.959 178.573 176.600 0.024 0.000 1.011 280 E CA 1.755 58.189 56.400 0.057 0.000 0.815 280 E CB -0.263 29.524 29.700 0.144 0.000 0.755 280 E HN 0.544 nan 8.360 nan 0.000 0.451 281 N N -0.338 118.457 118.700 0.160 0.000 2.166 281 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 281 N C 1.762 177.385 175.510 0.188 0.000 1.019 281 N CA 1.186 54.404 53.050 0.281 0.000 0.856 281 N CB -0.541 38.176 38.487 0.383 0.000 0.993 281 N HN 0.342 nan 8.380 nan 0.000 0.426 282 Y N 2.264 122.509 120.300 -0.091 0.000 2.145 282 Y HA -0.146 4.404 4.550 -0.001 0.000 0.286 282 Y C 2.214 177.969 175.900 -0.241 0.000 1.145 282 Y CA 1.077 58.940 58.100 -0.395 0.000 1.148 282 Y CB -0.583 37.181 38.460 -1.161 0.000 0.981 282 Y HN -0.216 nan 8.280 nan 0.000 0.507 283 V N 0.998 120.443 119.914 -0.782 0.000 2.343 283 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 283 V C 2.426 178.275 176.094 -0.408 0.000 1.051 283 V CA 2.273 64.091 62.300 -0.804 0.000 1.036 283 V CB -0.831 30.588 31.823 -0.673 0.000 0.654 283 V HN 0.308 nan 8.190 nan 0.000 0.451 284 K N 0.313 120.622 120.400 -0.153 0.000 2.009 284 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 284 K C 2.103 178.744 176.600 0.068 0.000 1.049 284 K CA 2.039 58.344 56.287 0.030 0.000 0.929 284 K CB -0.452 32.104 32.500 0.094 0.000 0.714 284 K HN 0.341 nan 8.250 nan 0.000 0.440 285 M N -0.663 118.986 119.600 0.082 0.000 2.117 285 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 285 M C 1.937 178.221 176.300 -0.027 0.000 1.065 285 M CA 1.634 56.986 55.300 0.088 0.000 1.114 285 M CB -0.367 32.315 32.600 0.137 0.000 1.361 285 M HN 0.215 nan 8.290 nan 0.000 0.408 286 F N 0.434 120.173 119.950 -0.352 0.000 2.025 286 F HA -0.338 4.189 4.527 -0.001 0.000 0.297 286 F C 2.044 177.746 175.800 -0.164 0.000 1.132 286 F CA 1.963 59.725 58.000 -0.397 0.000 1.191 286 F CB -0.885 37.625 39.000 -0.818 0.000 0.963 286 F HN 0.060 nan 8.300 nan 0.000 0.481 287 Y N 0.158 120.481 120.300 0.039 0.000 2.241 287 Y HA -0.271 4.279 4.550 -0.001 0.000 0.286 287 Y C 2.535 178.382 175.900 -0.089 0.000 1.166 287 Y CA 1.172 59.264 58.100 -0.014 0.000 1.203 287 Y CB -0.451 38.040 38.460 0.051 0.000 0.977 287 Y HN 0.250 nan 8.280 nan 0.000 0.529 288 E N 0.190 120.442 120.200 0.087 0.000 2.153 288 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 288 E C 1.933 178.521 176.600 -0.021 0.000 0.988 288 E CA 0.885 57.307 56.400 0.037 0.000 0.811 288 E CB -0.114 29.622 29.700 0.060 0.000 0.746 288 E HN 0.515 nan 8.360 nan 0.000 0.466 289 L N 0.342 121.513 121.223 -0.088 0.000 2.341 289 L HA -0.060 4.280 4.340 -0.001 0.000 0.214 289 L C 2.223 179.007 176.870 -0.143 0.000 1.115 289 L CA 0.256 55.025 54.840 -0.119 0.000 0.820 289 L CB -0.093 41.870 42.059 -0.161 0.000 0.944 289 L HN 0.172 nan 8.230 nan 0.000 0.452 290 L N 0.013 121.132 121.223 -0.174 0.000 2.141 290 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 290 L C 1.489 178.323 176.870 -0.060 0.000 1.094 290 L CA 0.432 55.196 54.840 -0.128 0.000 0.763 290 L CB -0.556 41.462 42.059 -0.068 0.000 0.908 290 L HN 0.276 nan 8.230 nan 0.000 0.437 291 G N 1.390 110.165 108.800 -0.042 0.000 2.690 291 G HA2 0.269 4.229 3.960 -0.001 0.000 0.294 291 G HA3 0.269 4.229 3.960 -0.001 0.000 0.294 291 G C -0.296 174.587 174.900 -0.029 0.000 0.793 291 G CA -0.087 44.995 45.100 -0.030 0.000 1.818 291 G HN 0.494 nan 8.290 nan 0.000 0.515 292 R N 1.214 121.697 120.500 -0.028 0.000 3.025 292 R HA 0.406 4.746 4.340 -0.001 0.000 0.235 292 R C -0.173 176.116 176.300 -0.018 0.000 1.493 292 R CA -0.875 55.212 56.100 -0.022 0.000 0.923 292 R CB -0.426 29.860 30.300 -0.024 0.000 1.467 292 R HN 0.549 nan 8.270 nan 0.000 0.395 293 R N 0.000 120.491 120.500 -0.014 0.000 2.786 293 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 293 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 293 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535