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 1gyk_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLCFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHICVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.319 175.328 -0.015 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 1 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 2 T N 1.252 115.752 114.554 -0.091 0.000 2.861 2 T HA 0.175 4.525 4.350 0.001 0.000 0.287 2 T C -0.611 173.976 174.700 -0.189 0.000 1.003 2 T CA -0.873 61.165 62.100 -0.103 0.000 0.977 2 T CB 1.950 70.860 68.868 0.071 0.000 0.996 2 T HN 0.363 nan 8.240 nan 0.000 0.448 3 D N 2.788 123.067 120.400 -0.203 0.000 2.422 3 D HA 0.143 4.784 4.640 0.001 0.000 0.227 3 D C -0.025 176.108 176.300 -0.278 0.000 1.190 3 D CA -0.367 53.507 54.000 -0.209 0.000 0.905 3 D CB 0.728 41.443 40.800 -0.142 0.000 1.034 3 D HN 0.206 nan 8.370 nan 0.000 0.507 4 L N 3.153 124.072 121.223 -0.508 0.000 2.685 4 L HA 0.053 4.393 4.340 0.001 0.000 0.233 4 L C 0.879 177.463 176.870 -0.477 0.000 1.173 4 L CA 0.113 54.490 54.840 -0.772 0.000 0.961 4 L CB -0.578 40.510 42.059 -1.618 0.000 1.217 4 L HN 0.227 nan 8.230 nan 0.000 0.478 5 S N -0.361 115.245 115.700 -0.155 0.000 2.525 5 S HA 0.386 4.856 4.470 0.001 0.000 0.285 5 S C 1.414 176.041 174.600 0.045 0.000 1.283 5 S CA 0.361 58.619 58.200 0.096 0.000 1.072 5 S CB 0.302 63.558 63.200 0.093 0.000 0.867 5 S HN 0.759 nan 8.310 nan 0.000 0.492 6 G N 2.815 111.667 108.800 0.086 0.000 2.179 6 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 6 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 6 G C -0.090 174.804 174.900 -0.009 0.000 0.977 6 G CA 0.574 45.678 45.100 0.006 0.000 0.641 6 G HN 0.857 nan 8.290 nan 0.000 0.533 7 K N -1.000 119.427 120.400 0.045 0.000 2.350 7 K HA 0.876 5.196 4.320 0.001 0.000 0.241 7 K C -0.492 176.195 176.600 0.145 0.000 0.994 7 K CA -0.707 55.588 56.287 0.014 0.000 0.839 7 K CB 2.867 35.307 32.500 -0.100 0.000 1.244 7 K HN 0.239 nan 8.250 nan 0.000 0.443 8 V N 1.724 121.690 119.914 0.087 0.000 3.007 8 V HA 0.496 4.617 4.120 0.001 0.000 0.311 8 V C -1.514 174.659 176.094 0.131 0.000 1.120 8 V CA -0.848 61.554 62.300 0.169 0.000 0.980 8 V CB 1.544 33.475 31.823 0.180 0.000 1.033 8 V HN 0.519 nan 8.190 nan 0.000 0.429 9 F N 3.172 123.262 119.950 0.233 0.000 2.411 9 F HA 0.568 5.095 4.527 0.001 0.000 0.350 9 F C 0.244 176.012 175.800 -0.053 0.000 1.114 9 F CA -0.763 57.217 58.000 -0.033 0.000 1.135 9 F CB 1.492 40.446 39.000 -0.078 0.000 1.120 9 F HN 0.069 nan 8.300 nan 0.000 0.495 10 V N 4.934 124.836 119.914 -0.021 0.000 2.398 10 V HA 0.329 4.449 4.120 0.001 0.000 0.286 10 V C -0.596 175.281 176.094 -0.361 0.000 1.026 10 V CA -0.816 61.458 62.300 -0.043 0.000 0.868 10 V CB 1.235 33.040 31.823 -0.030 0.000 0.982 10 V HN 0.425 nan 8.190 nan 0.000 0.443 11 F N 6.045 125.991 119.950 -0.006 0.000 2.291 11 F HA 0.399 4.926 4.527 0.001 0.000 0.368 11 F C -1.601 174.079 175.800 -0.200 0.000 1.085 11 F CA -2.116 55.826 58.000 -0.098 0.000 1.165 11 F CB 1.323 40.331 39.000 0.014 0.000 1.429 11 F HN 0.400 nan 8.300 nan 0.000 0.503 12 P HA -0.087 nan 4.420 nan 0.000 0.221 12 P C -0.207 177.054 177.300 -0.065 0.000 1.150 12 P CA 1.072 64.053 63.100 -0.199 0.000 0.800 12 P CB 0.243 31.681 31.700 -0.437 0.000 0.787 13 R N -1.252 119.246 120.500 -0.004 0.000 2.905 13 R HA 0.550 4.890 4.340 0.001 0.000 0.260 13 R C -0.745 175.569 176.300 0.025 0.000 1.086 13 R CA -0.997 55.133 56.100 0.051 0.000 0.978 13 R CB 0.940 31.340 30.300 0.166 0.000 1.215 13 R HN -0.257 nan 8.270 nan 0.000 0.480 14 E N 1.252 121.461 120.200 0.016 0.000 2.146 14 E HA 0.304 4.654 4.350 0.001 0.000 0.282 14 E C -1.246 175.377 176.600 0.039 0.000 0.989 14 E CA -0.367 56.034 56.400 0.001 0.000 0.799 14 E CB 1.094 30.786 29.700 -0.014 0.000 1.088 14 E HN 0.688 nan 8.360 nan 0.000 0.397 15 S N 1.776 117.502 115.700 0.043 0.000 2.672 15 S HA 0.300 4.770 4.470 0.001 0.000 0.271 15 S C -0.716 173.919 174.600 0.059 0.000 1.171 15 S CA -0.789 57.452 58.200 0.068 0.000 0.817 15 S CB 1.659 64.924 63.200 0.108 0.000 1.150 15 S HN 0.294 nan 8.310 nan 0.000 0.478 16 V N 1.077 121.050 119.914 0.098 0.000 2.988 16 V HA 0.382 4.502 4.120 0.001 0.000 0.356 16 V C 0.243 176.485 176.094 0.246 0.000 1.380 16 V CA 0.785 63.174 62.300 0.149 0.000 1.184 16 V CB -0.313 31.593 31.823 0.138 0.000 1.204 16 V HN 1.063 nan 8.190 nan 0.000 0.530 17 T N -1.026 113.649 114.554 0.202 0.000 3.174 17 T HA 0.217 4.568 4.350 0.001 0.000 0.252 17 T C 0.113 175.004 174.700 0.318 0.000 0.984 17 T CA -0.043 62.216 62.100 0.264 0.000 1.113 17 T CB 0.180 69.159 68.868 0.186 0.000 1.088 17 T HN 0.427 nan 8.240 nan 0.000 0.442 18 D N 3.835 124.373 120.400 0.230 0.000 2.358 18 D HA 0.251 4.891 4.640 0.001 0.000 0.258 18 D C -0.015 176.454 176.300 0.283 0.000 1.223 18 D CA 0.307 54.456 54.000 0.247 0.000 0.886 18 D CB 0.309 41.260 40.800 0.251 0.000 1.120 18 D HN 0.610 nan 8.370 nan 0.000 0.482 19 H N -1.449 117.696 119.070 0.125 0.000 3.017 19 H HA 0.533 5.090 4.556 0.001 0.000 0.346 19 H C -1.775 173.612 175.328 0.099 0.000 1.286 19 H CA -1.022 55.087 56.048 0.102 0.000 1.120 19 H CB 0.555 30.209 29.762 -0.180 0.000 1.860 19 H HN 0.039 nan 8.280 nan 0.000 0.542 20 V N 2.472 122.409 119.914 0.038 0.000 2.487 20 V HA 0.249 4.369 4.120 0.001 0.000 0.298 20 V C -0.227 175.844 176.094 -0.038 0.000 1.028 20 V CA -0.978 61.223 62.300 -0.166 0.000 0.860 20 V CB 1.424 32.962 31.823 -0.476 0.000 0.991 20 V HN 0.682 nan 8.190 nan 0.000 0.427 21 N N 4.163 122.835 118.700 -0.046 0.000 2.479 21 N HA 0.558 5.298 4.740 0.001 0.000 0.285 21 N C -1.163 174.370 175.510 0.039 0.000 1.075 21 N CA -0.507 52.552 53.050 0.015 0.000 0.967 21 N CB 2.271 40.759 38.487 0.002 0.000 1.137 21 N HN 0.315 nan 8.380 nan 0.000 0.472 22 L N 2.896 124.140 121.223 0.035 0.000 2.325 22 L HA 0.528 4.868 4.340 0.001 0.000 0.281 22 L C -0.090 176.805 176.870 0.041 0.000 1.004 22 L CA -0.552 54.344 54.840 0.094 0.000 0.823 22 L CB 1.185 43.329 42.059 0.142 0.000 1.236 22 L HN 0.405 nan 8.230 nan 0.000 0.415 23 I N 2.106 122.709 120.570 0.055 0.000 2.353 23 I HA 0.564 4.734 4.170 0.001 0.000 0.293 23 I C 0.426 176.573 176.117 0.050 0.000 0.992 23 I CA -0.083 61.232 61.300 0.025 0.000 1.268 23 I CB 1.737 39.742 38.000 0.009 0.000 1.387 23 I HN 0.542 nan 8.210 nan 0.000 0.478 24 T N 5.702 120.278 114.554 0.037 0.000 2.933 24 T HA 0.459 4.809 4.350 0.001 0.000 0.305 24 T C -2.236 172.491 174.700 0.045 0.000 1.092 24 T CA -1.208 60.927 62.100 0.059 0.000 1.008 24 T CB 1.631 70.555 68.868 0.093 0.000 1.102 24 T HN 0.521 nan 8.240 nan 0.000 0.469 25 P HA 0.212 nan 4.420 nan 0.000 0.259 25 P C 0.013 177.346 177.300 0.054 0.000 1.480 25 P CA -0.364 62.762 63.100 0.043 0.000 0.842 25 P CB -0.258 31.465 31.700 0.038 0.000 1.513 26 L N 0.855 122.118 121.223 0.067 0.000 2.485 26 L HA 0.054 4.394 4.340 0.001 0.000 0.279 26 L C 1.209 178.120 176.870 0.069 0.000 1.124 26 L CA 0.747 55.639 54.840 0.086 0.000 0.888 26 L CB -0.037 42.097 42.059 0.124 0.000 1.217 26 L HN -0.055 nan 8.230 nan 0.000 0.464 27 E N 2.623 122.862 120.200 0.064 0.000 2.290 27 E HA 0.095 4.445 4.350 0.001 0.000 0.197 27 E C 0.146 176.775 176.600 0.048 0.000 0.948 27 E CA 0.103 56.531 56.400 0.047 0.000 0.895 27 E CB 0.437 30.158 29.700 0.035 0.000 0.865 27 E HN 0.457 nan 8.360 nan 0.000 0.486 28 K N 1.717 122.154 120.400 0.062 0.000 2.110 28 K HA 0.299 4.620 4.320 0.001 0.000 0.263 28 K C -2.653 174.005 176.600 0.096 0.000 0.975 28 K CA -2.291 54.030 56.287 0.056 0.000 0.895 28 K CB 1.192 33.721 32.500 0.049 0.000 1.060 28 K HN -0.217 nan 8.250 nan 0.000 0.448 29 P HA 0.106 nan 4.420 nan 0.000 0.275 29 P C -0.901 176.539 177.300 0.234 0.000 1.228 29 P CA -0.149 63.043 63.100 0.153 0.000 0.786 29 P CB 0.539 32.306 31.700 0.112 0.000 0.927 30 L N 3.388 124.788 121.223 0.295 0.000 2.313 30 L HA 0.158 4.498 4.340 0.001 0.000 0.282 30 L C 1.696 178.847 176.870 0.468 0.000 1.092 30 L CA 0.153 55.208 54.840 0.359 0.000 0.831 30 L CB 0.632 42.900 42.059 0.347 0.000 1.159 30 L HN 0.534 nan 8.230 nan 0.000 0.442 31 Q N 1.911 121.966 119.800 0.425 0.000 2.396 31 Q HA 0.171 4.512 4.340 0.001 0.000 0.220 31 Q C -0.239 175.852 176.000 0.151 0.000 0.900 31 Q CA 0.186 56.179 55.803 0.318 0.000 0.925 31 Q CB 0.542 29.483 28.738 0.338 0.000 1.065 31 Q HN 0.673 nan 8.270 nan 0.000 0.535 32 N N 0.471 119.313 118.700 0.237 0.000 2.235 32 N HA 0.594 5.334 4.740 0.001 0.000 0.293 32 N C -1.653 174.056 175.510 0.333 0.000 1.083 32 N CA -0.793 52.345 53.050 0.146 0.000 0.801 32 N CB 1.927 40.448 38.487 0.055 0.000 1.559 32 N HN 0.197 nan 8.380 nan 0.000 0.472 33 F N -1.620 118.443 119.950 0.188 0.000 2.713 33 F HA 0.750 5.277 4.527 0.001 0.000 0.311 33 F C -1.585 174.324 175.800 0.181 0.000 1.141 33 F CA -0.651 57.472 58.000 0.206 0.000 0.939 33 F CB 1.557 40.678 39.000 0.200 0.000 1.325 33 F HN 0.206 nan 8.300 nan 0.000 0.453 34 T N 2.949 117.699 114.554 0.327 0.000 2.971 34 T HA 0.639 4.990 4.350 0.001 0.000 0.304 34 T C -2.082 172.926 174.700 0.512 0.000 1.038 34 T CA -0.405 61.859 62.100 0.272 0.000 1.007 34 T CB 1.702 70.674 68.868 0.172 0.000 1.055 34 T HN 0.871 nan 8.240 nan 0.000 0.451 35 L N 3.000 124.451 121.223 0.380 0.000 2.404 35 L HA 0.740 5.080 4.340 0.001 0.000 0.272 35 L C -1.407 175.604 176.870 0.235 0.000 0.980 35 L CA -0.306 54.707 54.840 0.288 0.000 0.836 35 L CB 0.933 43.076 42.059 0.140 0.000 1.238 35 L HN 0.823 nan 8.230 nan 0.000 0.408 36 C N 5.810 125.277 119.300 0.280 0.000 2.322 36 C HA 0.895 5.356 4.460 0.001 0.000 0.324 36 C C -0.441 174.657 174.990 0.180 0.000 1.284 36 C CA -0.654 58.468 59.018 0.173 0.000 1.606 36 C CB -0.092 27.882 27.740 0.390 0.000 2.251 36 C HN 0.752 nan 8.230 nan 0.000 0.502 37 F N 0.324 120.151 119.950 -0.205 0.000 2.779 37 F HA 0.746 5.274 4.527 0.001 0.000 0.316 37 F C -0.939 174.719 175.800 -0.236 0.000 1.164 37 F CA -1.371 56.504 58.000 -0.207 0.000 0.924 37 F CB 1.028 39.942 39.000 -0.144 0.000 1.348 37 F HN 0.301 nan 8.300 nan 0.000 0.467 38 R N 1.097 121.689 120.500 0.152 0.000 2.534 38 R HA 0.881 5.221 4.340 0.001 0.000 0.301 38 R C -1.396 175.246 176.300 0.570 0.000 0.961 38 R CA -1.124 55.171 56.100 0.325 0.000 0.871 38 R CB 2.032 32.550 30.300 0.364 0.000 1.170 38 R HN 1.031 nan 8.270 nan 0.000 0.446 39 A N 2.404 125.542 122.820 0.530 0.000 2.475 39 A HA 0.572 4.892 4.320 0.001 0.000 0.301 39 A C -2.029 175.699 177.584 0.239 0.000 1.059 39 A CA -0.502 51.839 52.037 0.505 0.000 0.710 39 A CB 1.628 20.948 19.000 0.534 0.000 1.288 39 A HN 0.635 nan 8.150 nan 0.000 0.408 40 Y N 1.241 121.498 120.300 -0.072 0.000 2.317 40 Y HA 0.660 5.210 4.550 0.000 0.000 0.325 40 Y C -0.464 175.325 175.900 -0.184 0.000 1.066 40 Y CA -0.913 56.934 58.100 -0.421 0.000 1.203 40 Y CB 1.626 39.269 38.460 -1.362 0.000 1.127 40 Y HN 0.798 nan 8.280 nan 0.000 0.451 41 S N 3.139 118.770 115.700 -0.115 0.000 2.549 41 S HA 0.482 4.952 4.470 0.001 0.000 0.280 41 S C -0.797 173.660 174.600 -0.238 0.000 1.109 41 S CA -0.568 57.423 58.200 -0.348 0.000 0.905 41 S CB 1.008 63.969 63.200 -0.398 0.000 1.081 41 S HN 0.691 nan 8.310 nan 0.000 0.477 42 D N 2.748 122.972 120.400 -0.294 0.000 2.593 42 D HA 0.209 4.850 4.640 0.001 0.000 0.241 42 D C -0.276 176.113 176.300 0.149 0.000 1.257 42 D CA -0.305 53.587 54.000 -0.180 0.000 0.828 42 D CB -0.131 40.457 40.800 -0.353 0.000 1.049 42 D HN 0.227 nan 8.370 nan 0.000 0.490 43 L N 1.119 122.419 121.223 0.129 0.000 2.319 43 L HA 0.275 4.616 4.340 0.001 0.000 0.280 43 L C 1.322 178.349 176.870 0.260 0.000 1.099 43 L CA 0.229 55.142 54.840 0.122 0.000 0.828 43 L CB 1.352 43.330 42.059 -0.134 0.000 1.150 43 L HN -0.069 nan 8.230 nan 0.000 0.442 44 S N 3.003 118.753 115.700 0.082 0.000 2.439 44 S HA 0.063 4.534 4.470 0.001 0.000 0.224 44 S C 0.717 175.236 174.600 -0.135 0.000 1.029 44 S CA 0.137 58.213 58.200 -0.208 0.000 0.946 44 S CB -0.062 63.022 63.200 -0.194 0.000 0.797 44 S HN 0.716 nan 8.310 nan 0.000 0.504 45 R N 1.616 122.105 120.500 -0.019 0.000 2.738 45 R HA 0.613 4.953 4.340 0.001 0.000 0.275 45 R C 0.080 176.377 176.300 -0.006 0.000 1.121 45 R CA -0.206 55.887 56.100 -0.011 0.000 1.207 45 R CB 0.111 30.424 30.300 0.021 0.000 1.141 45 R HN 0.069 nan 8.270 nan 0.000 0.571 46 A N 0.955 123.731 122.820 -0.072 0.000 2.462 46 A HA 0.385 4.705 4.320 0.001 0.000 0.243 46 A C -0.846 176.628 177.584 -0.184 0.000 1.076 46 A CA -0.254 51.631 52.037 -0.253 0.000 0.773 46 A CB -0.265 18.662 19.000 -0.122 0.000 1.010 46 A HN 0.740 nan 8.150 nan 0.000 0.493 47 Y N -0.797 119.178 120.300 -0.542 0.000 2.609 47 Y HA 0.687 5.238 4.550 0.001 0.000 0.336 47 Y C -0.202 175.421 175.900 -0.463 0.000 1.129 47 Y CA -0.938 56.952 58.100 -0.350 0.000 1.040 47 Y CB 0.775 39.202 38.460 -0.056 0.000 1.310 47 Y HN 0.510 nan 8.280 nan 0.000 0.460 48 S N 1.186 116.975 115.700 0.149 0.000 2.525 48 S HA 0.493 4.964 4.470 0.001 0.000 0.278 48 S C 0.111 174.828 174.600 0.194 0.000 1.234 48 S CA -0.575 57.754 58.200 0.215 0.000 1.058 48 S CB 0.491 63.802 63.200 0.185 0.000 0.983 48 S HN 0.792 nan 8.310 nan 0.000 0.495 49 L N 3.509 124.835 121.223 0.173 0.000 2.500 49 L HA 0.509 4.850 4.340 0.001 0.000 0.219 49 L C -0.280 176.522 176.870 -0.113 0.000 1.057 49 L CA 0.199 55.055 54.840 0.027 0.000 0.854 49 L CB 0.322 42.582 42.059 0.335 0.000 1.078 49 L HN 0.655 nan 8.230 nan 0.000 0.480 50 F N -0.451 119.423 119.950 -0.126 0.000 2.651 50 F HA 0.406 4.934 4.527 0.001 0.000 0.329 50 F C -0.763 175.038 175.800 0.001 0.000 1.186 50 F CA -0.617 57.298 58.000 -0.142 0.000 1.046 50 F CB 1.711 40.610 39.000 -0.168 0.000 1.296 50 F HN -0.375 nan 8.300 nan 0.000 0.497 51 S N 5.874 121.383 115.700 -0.318 0.000 2.596 51 S HA 0.532 5.003 4.470 0.001 0.000 0.318 51 S C -2.037 172.412 174.600 -0.251 0.000 1.097 51 S CA -0.326 57.775 58.200 -0.165 0.000 1.080 51 S CB 0.631 63.767 63.200 -0.106 0.000 0.991 51 S HN 0.603 nan 8.310 nan 0.000 0.471 52 Y N 5.155 125.322 120.300 -0.222 0.000 2.331 52 Y HA 0.682 5.232 4.550 0.001 0.000 0.334 52 Y C -1.097 174.773 175.900 -0.049 0.000 0.960 52 Y CA -0.884 57.121 58.100 -0.159 0.000 1.130 52 Y CB 1.165 39.601 38.460 -0.041 0.000 1.164 52 Y HN 0.681 nan 8.280 nan 0.000 0.458 53 N N 2.922 121.667 118.700 0.076 0.000 2.371 53 N HA 0.397 5.138 4.740 0.001 0.000 0.291 53 N C -1.119 174.475 175.510 0.141 0.000 1.053 53 N CA -0.537 52.586 53.050 0.122 0.000 0.870 53 N CB 2.049 40.582 38.487 0.077 0.000 1.503 53 N HN 0.667 nan 8.380 nan 0.000 0.485 54 T N -1.398 113.285 114.554 0.216 0.000 2.952 54 T HA 0.393 4.743 4.350 0.001 0.000 0.286 54 T C 0.169 174.946 174.700 0.128 0.000 1.024 54 T CA -0.823 61.415 62.100 0.231 0.000 1.029 54 T CB 0.886 69.844 68.868 0.149 0.000 1.094 54 T HN 0.285 nan 8.240 nan 0.000 0.515 55 Q N 0.655 120.326 119.800 -0.215 0.000 2.292 55 Q HA 0.340 4.681 4.340 0.001 0.000 0.290 55 Q C 1.403 177.303 176.000 -0.166 0.000 1.161 55 Q CA 1.287 56.816 55.803 -0.456 0.000 0.974 55 Q CB -0.401 27.965 28.738 -0.621 0.000 1.136 55 Q HN 1.195 nan 8.270 nan 0.000 0.398 56 G N 3.424 112.163 108.800 -0.101 0.000 2.217 56 G HA2 -0.303 3.657 3.960 0.001 0.000 0.246 56 G HA3 -0.303 3.657 3.960 0.001 0.000 0.246 56 G C 0.010 174.921 174.900 0.018 0.000 0.990 56 G CA -0.285 44.795 45.100 -0.034 0.000 0.627 56 G HN 0.533 nan 8.290 nan 0.000 0.522 57 R N 0.992 121.522 120.500 0.049 0.000 2.288 57 R HA 0.501 4.842 4.340 0.001 0.000 0.326 57 R C -1.006 175.350 176.300 0.094 0.000 0.959 57 R CA -0.651 55.499 56.100 0.084 0.000 0.834 57 R CB 1.316 31.690 30.300 0.124 0.000 1.157 57 R HN 0.262 nan 8.270 nan 0.000 0.470 58 D N 1.816 122.254 120.400 0.063 0.000 2.313 58 D HA 0.059 4.699 4.640 0.001 0.000 0.247 58 D C -0.100 176.217 176.300 0.028 0.000 1.094 58 D CA 0.002 54.025 54.000 0.038 0.000 0.925 58 D CB 0.667 41.470 40.800 0.005 0.000 1.188 58 D HN 0.379 nan 8.370 nan 0.000 0.430 59 N N 1.660 120.356 118.700 -0.008 0.000 2.714 59 N HA -0.224 4.516 4.740 0.001 0.000 0.252 59 N C 0.456 175.992 175.510 0.043 0.000 1.014 59 N CA 0.884 53.906 53.050 -0.048 0.000 0.735 59 N CB -0.910 37.459 38.487 -0.197 0.000 0.924 59 N HN 0.578 nan 8.380 nan 0.000 0.540 60 E N 0.138 120.406 120.200 0.114 0.000 2.072 60 E HA 0.105 4.455 4.350 0.001 0.000 0.191 60 E C 0.497 177.110 176.600 0.021 0.000 0.985 60 E CA 1.068 57.560 56.400 0.153 0.000 0.801 60 E CB 0.253 30.145 29.700 0.319 0.000 0.750 60 E HN 0.584 nan 8.360 nan 0.000 0.452 61 L N 0.310 121.535 121.223 0.004 0.000 2.562 61 L HA 0.419 4.759 4.340 0.001 0.000 0.266 61 L C -2.085 174.857 176.870 0.120 0.000 0.949 61 L CA -0.882 53.893 54.840 -0.108 0.000 0.879 61 L CB 1.372 43.073 42.059 -0.597 0.000 1.278 61 L HN 0.088 nan 8.230 nan 0.000 0.404 62 L N 5.505 126.848 121.223 0.201 0.000 2.493 62 L HA 0.648 4.989 4.340 0.001 0.000 0.265 62 L C -1.553 175.576 176.870 0.432 0.000 0.954 62 L CA -0.303 54.703 54.840 0.278 0.000 0.844 62 L CB 2.337 44.434 42.059 0.065 0.000 1.302 62 L HN 0.260 nan 8.230 nan 0.000 0.405 63 V N 5.258 125.460 119.914 0.481 0.000 2.334 63 V HA 0.436 4.556 4.120 0.001 0.000 0.281 63 V C -1.182 175.235 176.094 0.538 0.000 1.016 63 V CA -0.508 62.127 62.300 0.559 0.000 0.832 63 V CB 1.038 33.229 31.823 0.613 0.000 0.999 63 V HN 0.678 nan 8.190 nan 0.000 0.439 64 Y N 4.015 124.533 120.300 0.363 0.000 2.391 64 Y HA 0.477 5.027 4.550 0.001 0.000 0.341 64 Y C -0.009 175.928 175.900 0.062 0.000 0.965 64 Y CA -0.893 57.337 58.100 0.217 0.000 1.067 64 Y CB 1.793 40.429 38.460 0.293 0.000 1.199 64 Y HN 0.517 nan 8.280 nan 0.000 0.450 65 K N 5.323 125.422 120.400 -0.502 0.000 2.264 65 K HA 0.161 4.482 4.320 0.001 0.000 0.277 65 K C 0.356 176.497 176.600 -0.766 0.000 1.067 65 K CA -0.302 55.555 56.287 -0.716 0.000 0.900 65 K CB 0.939 32.834 32.500 -1.008 0.000 1.124 65 K HN 0.826 nan 8.250 nan 0.000 0.469 66 E N 3.527 123.478 120.200 -0.414 0.000 2.028 66 E HA -0.145 4.206 4.350 0.001 0.000 0.191 66 E C 0.666 177.102 176.600 -0.274 0.000 0.988 66 E CA 1.387 57.660 56.400 -0.212 0.000 0.799 66 E CB 0.130 29.778 29.700 -0.087 0.000 0.755 66 E HN 0.697 nan 8.360 nan 0.000 0.447 67 R N -1.900 118.397 120.500 -0.339 0.000 2.921 67 R HA 0.372 4.712 4.340 0.001 0.000 0.268 67 R C -0.828 175.258 176.300 -0.356 0.000 1.008 67 R CA -0.737 55.176 56.100 -0.312 0.000 0.876 67 R CB 0.618 30.787 30.300 -0.217 0.000 1.395 67 R HN -0.191 nan 8.270 nan 0.000 0.443 68 V N 1.414 121.145 119.914 -0.305 0.000 2.485 68 V HA 0.299 4.419 4.120 0.001 0.000 0.287 68 V C 1.352 177.343 176.094 -0.171 0.000 1.022 68 V CA 1.546 63.709 62.300 -0.229 0.000 1.067 68 V CB 0.228 31.919 31.823 -0.220 0.000 0.967 68 V HN 1.063 nan 8.190 nan 0.000 0.479 69 G N 3.901 112.615 108.800 -0.144 0.000 2.143 69 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 69 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 69 G C -0.049 174.771 174.900 -0.133 0.000 0.991 69 G CA 0.235 45.295 45.100 -0.068 0.000 0.689 69 G HN 0.712 nan 8.290 nan 0.000 0.522 70 E N -0.585 119.406 120.200 -0.347 0.000 2.283 70 E HA 0.519 4.869 4.350 0.001 0.000 0.258 70 E C -1.285 174.954 176.600 -0.602 0.000 0.893 70 E CA -0.667 55.529 56.400 -0.340 0.000 0.798 70 E CB 1.199 30.754 29.700 -0.242 0.000 1.242 70 E HN 0.272 nan 8.360 nan 0.000 0.414 71 Y N 0.622 120.731 120.300 -0.319 0.000 2.364 71 Y HA 0.401 4.951 4.550 0.001 0.000 0.340 71 Y C 0.205 175.890 175.900 -0.358 0.000 0.975 71 Y CA -0.552 57.318 58.100 -0.384 0.000 1.089 71 Y CB 2.195 40.229 38.460 -0.710 0.000 1.192 71 Y HN 0.262 nan 8.280 nan 0.000 0.454 72 S N 3.192 118.977 115.700 0.142 0.000 2.536 72 S HA 0.675 5.145 4.470 0.001 0.000 0.298 72 S C -1.679 173.254 174.600 0.554 0.000 1.083 72 S CA -0.638 57.725 58.200 0.272 0.000 0.995 72 S CB 1.636 64.954 63.200 0.197 0.000 1.058 72 S HN 0.487 nan 8.310 nan 0.000 0.488 73 L N 3.057 124.544 121.223 0.440 0.000 2.381 73 L HA 0.589 4.930 4.340 0.001 0.000 0.274 73 L C -2.050 174.881 176.870 0.102 0.000 0.988 73 L CA -0.353 54.702 54.840 0.359 0.000 0.824 73 L CB 0.940 43.138 42.059 0.230 0.000 1.263 73 L HN 0.626 nan 8.230 nan 0.000 0.410 74 Y N 5.864 126.214 120.300 0.084 0.000 2.331 74 Y HA 0.623 5.173 4.550 0.001 0.000 0.338 74 Y C -0.255 175.580 175.900 -0.109 0.000 0.976 74 Y CA -0.773 57.322 58.100 -0.008 0.000 1.137 74 Y CB 1.420 39.876 38.460 -0.006 0.000 1.172 74 Y HN 0.271 nan 8.280 nan 0.000 0.478 75 I N 2.682 123.197 120.570 -0.090 0.000 2.439 75 I HA 0.306 4.477 4.170 0.001 0.000 0.285 75 I C 0.773 176.666 176.117 -0.373 0.000 1.021 75 I CA -0.971 60.128 61.300 -0.334 0.000 1.091 75 I CB 1.078 38.586 38.000 -0.820 0.000 1.242 75 I HN 0.854 nan 8.210 nan 0.000 0.439 76 G N 6.334 114.980 108.800 -0.256 0.000 2.356 76 G HA2 -0.345 3.615 3.960 0.001 0.000 0.296 76 G HA3 -0.345 3.615 3.960 0.001 0.000 0.296 76 G C 0.978 175.744 174.900 -0.223 0.000 1.022 76 G CA 1.004 45.918 45.100 -0.311 0.000 0.961 76 G HN 0.847 nan 8.290 nan 0.000 0.510 77 R N -2.735 117.765 120.500 -0.001 0.000 3.603 77 R HA -0.183 4.158 4.340 0.001 0.000 0.479 77 R C 0.725 177.191 176.300 0.277 0.000 0.745 77 R CA 1.730 57.918 56.100 0.148 0.000 1.476 77 R CB -1.693 28.674 30.300 0.112 0.000 2.147 77 R HN 0.780 nan 8.270 nan 0.000 0.447 78 H N 0.984 120.037 119.070 -0.028 0.000 2.580 78 H HA 0.299 4.855 4.556 0.001 0.000 0.322 78 H C 0.194 175.432 175.328 -0.150 0.000 1.082 78 H CA -0.476 55.521 56.048 -0.085 0.000 1.383 78 H CB 1.283 30.959 29.762 -0.144 0.000 1.450 78 H HN 0.004 nan 8.280 nan 0.000 0.505 79 K N 2.560 122.859 120.400 -0.169 0.000 2.118 79 K HA 0.516 4.836 4.320 0.001 0.000 0.254 79 K C -1.429 175.030 176.600 -0.234 0.000 0.961 79 K CA -0.720 55.277 56.287 -0.483 0.000 0.876 79 K CB 1.574 33.652 32.500 -0.703 0.000 1.077 79 K HN 0.284 nan 8.250 nan 0.000 0.440 80 V N 2.323 122.119 119.914 -0.197 0.000 2.777 80 V HA 0.349 4.470 4.120 0.001 0.000 0.306 80 V C -1.362 174.746 176.094 0.023 0.000 1.112 80 V CA -0.512 61.769 62.300 -0.031 0.000 0.917 80 V CB 2.518 34.373 31.823 0.055 0.000 1.018 80 V HN 0.963 nan 8.190 nan 0.000 0.426 81 T N 3.148 117.708 114.554 0.010 0.000 2.876 81 T HA 0.657 5.007 4.350 0.001 0.000 0.289 81 T C -0.689 173.988 174.700 -0.038 0.000 1.014 81 T CA -0.605 61.482 62.100 -0.022 0.000 0.986 81 T CB 1.847 70.677 68.868 -0.062 0.000 1.021 81 T HN 0.531 nan 8.240 nan 0.000 0.458 82 S N 1.483 117.095 115.700 -0.146 0.000 2.536 82 S HA 0.500 4.970 4.470 0.001 0.000 0.287 82 S C -0.670 173.837 174.600 -0.155 0.000 1.101 82 S CA -0.938 57.171 58.200 -0.150 0.000 0.950 82 S CB 1.328 64.425 63.200 -0.172 0.000 1.056 82 S HN 0.509 nan 8.310 nan 0.000 0.481 83 K N 1.358 121.702 120.400 -0.094 0.000 2.110 83 K HA 0.771 5.092 4.320 0.001 0.000 0.263 83 K C -1.001 175.572 176.600 -0.045 0.000 0.975 83 K CA -0.683 55.565 56.287 -0.065 0.000 0.895 83 K CB 1.806 34.272 32.500 -0.057 0.000 1.060 83 K HN 0.300 nan 8.250 nan 0.000 0.448 84 V N 3.123 123.031 119.914 -0.010 0.000 3.120 84 V HA 0.398 4.518 4.120 0.001 0.000 0.303 84 V C -1.556 174.549 176.094 0.017 0.000 1.238 84 V CA -0.907 61.395 62.300 0.003 0.000 1.008 84 V CB 2.059 33.898 31.823 0.026 0.000 1.064 84 V HN 0.620 nan 8.190 nan 0.000 0.434 85 I N 5.061 125.638 120.570 0.011 0.000 2.325 85 I HA 0.517 4.688 4.170 0.001 0.000 0.291 85 I C -0.041 176.103 176.117 0.045 0.000 1.019 85 I CA 0.175 61.487 61.300 0.021 0.000 1.302 85 I CB 0.885 38.891 38.000 0.011 0.000 1.401 85 I HN 0.777 nan 8.210 nan 0.000 0.485 86 E N 5.098 125.338 120.200 0.068 0.000 2.392 86 E HA 0.520 4.871 4.350 0.001 0.000 0.279 86 E C -1.521 175.149 176.600 0.116 0.000 0.964 86 E CA -1.281 55.179 56.400 0.099 0.000 0.777 86 E CB 1.636 31.423 29.700 0.145 0.000 1.249 86 E HN 0.280 nan 8.360 nan 0.000 0.449 87 K N 1.084 121.557 120.400 0.121 0.000 2.174 87 K HA 0.379 4.699 4.320 0.001 0.000 0.275 87 K C -1.328 175.391 176.600 0.198 0.000 1.015 87 K CA -0.515 55.851 56.287 0.131 0.000 0.933 87 K CB 0.743 33.293 32.500 0.083 0.000 1.025 87 K HN 0.393 nan 8.250 nan 0.000 0.463 88 F N 3.610 123.589 119.950 0.048 0.000 2.477 88 F HA 0.435 4.962 4.527 0.001 0.000 0.335 88 F C -2.221 173.608 175.800 0.049 0.000 1.130 88 F CA -2.319 55.712 58.000 0.052 0.000 0.948 88 F CB 1.041 40.060 39.000 0.031 0.000 1.154 88 F HN 0.385 nan 8.300 nan 0.000 0.439 89 P HA 0.791 nan 4.420 nan 0.000 0.292 89 P C -1.685 175.571 177.300 -0.073 0.000 1.283 89 P CA -0.576 62.173 63.100 -0.586 0.000 0.835 89 P CB 1.839 33.114 31.700 -0.708 0.000 1.017 90 A N 3.039 125.910 122.820 0.085 0.000 2.574 90 A HA 0.684 5.005 4.320 0.001 0.000 0.297 90 A C -2.975 174.631 177.584 0.037 0.000 1.062 90 A CA -1.444 50.637 52.037 0.073 0.000 0.686 90 A CB 0.906 19.948 19.000 0.070 0.000 1.285 90 A HN 0.334 nan 8.150 nan 0.000 0.403 91 P HA 0.416 nan 4.420 nan 0.000 0.275 91 P C -0.890 176.445 177.300 0.058 0.000 1.227 91 P CA -0.104 62.811 63.100 -0.309 0.000 0.781 91 P CB 1.244 32.735 31.700 -0.349 0.000 0.906 92 V N 3.508 123.519 119.914 0.162 0.000 2.789 92 V HA 0.365 4.486 4.120 0.001 0.000 0.311 92 V C -1.278 174.960 176.094 0.241 0.000 1.073 92 V CA -0.603 61.820 62.300 0.204 0.000 0.921 92 V CB 1.825 33.775 31.823 0.212 0.000 1.009 92 V HN 0.572 nan 8.190 nan 0.000 0.426 93 H N 6.630 125.755 119.070 0.093 0.000 2.551 93 H HA 0.536 5.093 4.556 0.001 0.000 0.321 93 H C -1.205 174.040 175.328 -0.140 0.000 1.028 93 H CA -0.348 55.725 56.048 0.042 0.000 1.215 93 H CB 1.372 31.277 29.762 0.238 0.000 1.414 93 H HN 0.584 nan 8.280 nan 0.000 0.480 94 I N 4.743 124.944 120.570 -0.615 0.000 2.404 94 I HA 0.194 4.364 4.170 0.001 0.000 0.293 94 I C -0.258 175.541 176.117 -0.530 0.000 0.992 94 I CA -0.526 60.426 61.300 -0.580 0.000 1.149 94 I CB 1.564 39.079 38.000 -0.807 0.000 1.315 94 I HN 0.473 nan 8.210 nan 0.000 0.446 95 C N 5.889 125.103 119.300 -0.144 0.000 2.322 95 C HA 0.618 5.078 4.460 0.001 0.000 0.324 95 C C -0.262 174.769 174.990 0.069 0.000 1.249 95 C CA -0.651 58.370 59.018 0.006 0.000 1.453 95 C CB 1.134 28.933 27.740 0.098 0.000 2.145 95 C HN 0.567 nan 8.230 nan 0.000 0.466 96 V N 5.534 125.449 119.914 0.002 0.000 2.483 96 V HA 0.813 4.934 4.120 0.001 0.000 0.297 96 V C -0.199 175.810 176.094 -0.141 0.000 1.027 96 V CA 0.150 62.352 62.300 -0.163 0.000 0.855 96 V CB 2.054 33.675 31.823 -0.337 0.000 0.995 96 V HN 0.974 nan 8.190 nan 0.000 0.424 97 S N 5.706 121.257 115.700 -0.247 0.000 2.536 97 S HA 0.827 5.297 4.470 0.001 0.000 0.298 97 S C -1.339 173.006 174.600 -0.424 0.000 1.083 97 S CA -0.680 57.290 58.200 -0.383 0.000 0.995 97 S CB 1.857 64.941 63.200 -0.193 0.000 1.058 97 S HN 1.050 nan 8.310 nan 0.000 0.488 98 W N 1.498 122.243 121.300 -0.925 0.000 3.138 98 W HA 0.626 5.286 4.660 0.001 0.000 0.331 98 W C -1.488 174.811 176.519 -0.367 0.000 1.166 98 W CA -0.425 56.571 57.345 -0.581 0.000 1.212 98 W CB 1.523 30.708 29.460 -0.459 0.000 1.399 98 W HN 0.900 nan 8.180 nan 0.000 0.514 99 E N 3.237 122.871 120.200 -0.943 0.000 2.224 99 E HA 0.237 4.587 4.350 0.001 0.000 0.265 99 E C -0.031 175.777 176.600 -1.319 0.000 0.878 99 E CA -0.166 55.734 56.400 -0.834 0.000 0.759 99 E CB 2.448 31.872 29.700 -0.461 0.000 1.164 99 E HN 0.406 nan 8.360 nan 0.000 0.414 100 S N 2.226 117.232 115.700 -1.157 0.000 2.383 100 S HA -0.143 4.327 4.470 0.001 0.000 0.227 100 S C 1.746 176.060 174.600 -0.476 0.000 1.026 100 S CA 1.922 59.557 58.200 -0.942 0.000 0.981 100 S CB -0.057 62.782 63.200 -0.600 0.000 0.818 100 S HN 0.625 nan 8.310 nan 0.000 0.472 101 S N 1.102 116.598 115.700 -0.339 0.000 2.400 101 S HA -0.092 4.378 4.470 0.001 0.000 0.232 101 S C 1.916 176.415 174.600 -0.167 0.000 1.025 101 S CA 1.533 59.618 58.200 -0.191 0.000 0.993 101 S CB -0.584 62.538 63.200 -0.132 0.000 0.808 101 S HN 0.703 nan 8.310 nan 0.000 0.478 102 S N -0.548 115.017 115.700 -0.225 0.000 2.524 102 S HA 0.540 5.011 4.470 0.001 0.000 0.222 102 S C 1.682 176.191 174.600 -0.152 0.000 1.040 102 S CA 0.526 58.629 58.200 -0.163 0.000 0.915 102 S CB -0.111 62.999 63.200 -0.150 0.000 0.831 102 S HN 1.394 nan 8.310 nan 0.000 0.492 103 G N 1.670 110.310 108.800 -0.266 0.000 2.179 103 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 103 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 103 G C 0.057 174.946 174.900 -0.018 0.000 0.977 103 G CA 0.163 45.204 45.100 -0.098 0.000 0.641 103 G HN 0.507 nan 8.290 nan 0.000 0.533 104 I N 1.728 122.203 120.570 -0.159 0.000 2.598 104 I HA 0.448 4.618 4.170 0.001 0.000 0.284 104 I C 0.953 177.066 176.117 -0.006 0.000 1.140 104 I CA 0.252 61.516 61.300 -0.060 0.000 1.420 104 I CB 0.549 38.496 38.000 -0.088 0.000 1.387 104 I HN 0.417 nan 8.210 nan 0.000 0.553 105 A N 7.150 130.043 122.820 0.121 0.000 2.271 105 A HA 0.499 4.819 4.320 0.001 0.000 0.317 105 A C -0.001 177.562 177.584 -0.034 0.000 1.245 105 A CA -0.599 51.489 52.037 0.084 0.000 0.857 105 A CB 0.692 19.762 19.000 0.117 0.000 1.175 105 A HN 0.744 nan 8.150 nan 0.000 0.512 106 E N 2.023 122.152 120.200 -0.119 0.000 2.145 106 E HA 0.424 4.774 4.350 0.001 0.000 0.262 106 E C -1.669 174.867 176.600 -0.107 0.000 0.883 106 E CA -0.155 56.203 56.400 -0.069 0.000 0.748 106 E CB 1.140 30.876 29.700 0.060 0.000 1.140 106 E HN 0.575 nan 8.360 nan 0.000 0.417 107 F N 2.290 122.196 119.950 -0.073 0.000 2.421 107 F HA 0.398 4.925 4.527 0.001 0.000 0.337 107 F C -0.536 175.129 175.800 -0.225 0.000 1.105 107 F CA -0.443 57.514 58.000 -0.073 0.000 1.049 107 F CB 0.938 39.877 39.000 -0.101 0.000 1.139 107 F HN 0.359 nan 8.300 nan 0.000 0.479 108 W N 5.649 126.990 121.300 0.067 0.000 2.647 108 W HA 0.574 5.234 4.660 0.001 0.000 0.328 108 W C -1.403 175.037 176.519 -0.131 0.000 1.018 108 W CA -0.590 56.726 57.345 -0.047 0.000 1.245 108 W CB 1.138 30.564 29.460 -0.057 0.000 1.356 108 W HN 0.039 nan 8.180 nan 0.000 0.443 109 I N 4.948 125.504 120.570 -0.024 0.000 2.382 109 I HA 0.177 4.348 4.170 0.001 0.000 0.285 109 I C 0.163 176.183 176.117 -0.162 0.000 1.007 109 I CA -1.039 60.166 61.300 -0.158 0.000 1.142 109 I CB 1.040 38.877 38.000 -0.272 0.000 1.289 109 I HN 0.572 nan 8.210 nan 0.000 0.453 110 N N 5.074 123.624 118.700 -0.250 0.000 2.735 110 N HA -0.201 4.539 4.740 0.001 0.000 0.248 110 N C 1.090 175.978 175.510 -1.037 0.000 1.083 110 N CA 1.148 53.825 53.050 -0.622 0.000 0.703 110 N CB -1.094 37.260 38.487 -0.223 0.000 1.005 110 N HN 1.124 nan 8.380 nan 0.000 0.550 111 G N -2.106 106.218 108.800 -0.793 0.000 2.162 111 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 111 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 111 G C 0.110 175.070 174.900 0.100 0.000 0.976 111 G CA 0.805 45.702 45.100 -0.338 0.000 0.655 111 G HN 0.533 nan 8.290 nan 0.000 0.533 112 T N 3.193 117.764 114.554 0.028 0.000 2.771 112 T HA 0.582 4.932 4.350 0.001 0.000 0.281 112 T C -2.387 172.217 174.700 -0.161 0.000 0.982 112 T CA -1.027 61.063 62.100 -0.016 0.000 0.978 112 T CB 2.717 71.541 68.868 -0.073 0.000 0.930 112 T HN 0.162 nan 8.240 nan 0.000 0.447 113 P HA 0.305 nan 4.420 nan 0.000 0.281 113 P C -0.400 176.598 177.300 -0.504 0.000 1.252 113 P CA -0.458 62.045 63.100 -0.994 0.000 0.778 113 P CB 0.860 31.747 31.700 -1.354 0.000 0.895 114 L N 2.519 123.496 121.223 -0.410 0.000 2.448 114 L HA 0.365 4.706 4.340 0.001 0.000 0.258 114 L C 0.608 177.376 176.870 -0.171 0.000 1.104 114 L CA -1.419 53.297 54.840 -0.205 0.000 0.800 114 L CB 0.615 42.611 42.059 -0.106 0.000 1.241 114 L HN 0.095 nan 8.230 nan 0.000 0.472 115 V N 1.208 121.066 119.914 -0.095 0.000 2.521 115 V HA 0.013 4.133 4.120 0.001 0.000 0.286 115 V C 0.419 176.502 176.094 -0.019 0.000 1.034 115 V CA -0.303 61.958 62.300 -0.065 0.000 1.045 115 V CB 0.230 32.026 31.823 -0.045 0.000 0.974 115 V HN 0.589 nan 8.190 nan 0.000 0.480 116 K N 4.956 125.336 120.400 -0.034 0.000 2.412 116 K HA 0.263 4.583 4.320 0.001 0.000 0.281 116 K C -0.065 176.551 176.600 0.027 0.000 1.027 116 K CA -0.189 56.097 56.287 -0.002 0.000 0.989 116 K CB 0.464 32.946 32.500 -0.030 0.000 0.935 116 K HN 0.480 nan 8.250 nan 0.000 0.475 117 K N 0.852 121.293 120.400 0.068 0.000 2.352 117 K HA 0.573 4.893 4.320 0.001 0.000 0.240 117 K C -0.160 176.495 176.600 0.092 0.000 1.017 117 K CA -0.943 55.390 56.287 0.078 0.000 0.851 117 K CB 2.174 34.742 32.500 0.113 0.000 1.261 117 K HN 0.778 nan 8.250 nan 0.000 0.451 118 G N 0.837 109.692 108.800 0.092 0.000 2.638 118 G HA2 0.724 4.684 3.960 0.001 0.000 0.302 118 G HA3 0.724 4.684 3.960 0.001 0.000 0.302 118 G C -1.172 173.814 174.900 0.142 0.000 1.365 118 G CA -0.705 44.470 45.100 0.125 0.000 0.987 118 G HN 0.507 nan 8.290 nan 0.000 0.495 119 L N -1.328 120.036 121.223 0.236 0.000 2.622 119 L HA 0.733 5.074 4.340 0.001 0.000 0.258 119 L C 0.227 177.306 176.870 0.349 0.000 0.996 119 L CA -1.436 53.534 54.840 0.216 0.000 0.858 119 L CB 1.804 43.932 42.059 0.116 0.000 1.449 119 L HN 0.618 nan 8.230 nan 0.000 0.411 120 R N 0.676 121.304 120.500 0.213 0.000 3.301 120 R HA -0.197 4.143 4.340 0.001 0.000 0.249 120 R C -0.137 176.390 176.300 0.379 0.000 0.964 120 R CA 0.911 57.115 56.100 0.173 0.000 0.653 120 R CB -1.208 28.991 30.300 -0.169 0.000 1.043 120 R HN 0.878 nan 8.270 nan 0.000 0.454 121 Q N 0.234 120.163 119.800 0.216 0.000 2.255 121 Q HA 0.188 4.528 4.340 0.001 0.000 0.280 121 Q C 1.264 177.297 176.000 0.055 0.000 1.068 121 Q CA 1.359 57.214 55.803 0.087 0.000 0.911 121 Q CB 0.464 29.222 28.738 0.033 0.000 1.157 121 Q HN 0.532 nan 8.270 nan 0.000 0.380 122 G N 3.141 111.912 108.800 -0.049 0.000 2.176 122 G HA2 -0.330 3.630 3.960 0.001 0.000 0.232 122 G HA3 -0.330 3.630 3.960 0.001 0.000 0.232 122 G C -0.517 174.218 174.900 -0.275 0.000 0.986 122 G CA 0.113 45.131 45.100 -0.138 0.000 0.643 122 G HN 0.677 nan 8.290 nan 0.000 0.522 123 Y N 0.450 120.606 120.300 -0.240 0.000 2.304 123 Y HA 0.631 5.181 4.550 0.001 0.000 0.327 123 Y C -0.362 175.326 175.900 -0.353 0.000 1.209 123 Y CA -1.013 56.983 58.100 -0.173 0.000 1.299 123 Y CB 0.514 39.012 38.460 0.063 0.000 1.249 123 Y HN 0.019 nan 8.280 nan 0.000 0.519 124 F N 5.070 124.843 119.950 -0.294 0.000 2.460 124 F HA 0.335 4.862 4.527 0.001 0.000 0.341 124 F C -0.392 175.114 175.800 -0.491 0.000 1.130 124 F CA -1.252 56.638 58.000 -0.184 0.000 0.962 124 F CB 1.239 40.173 39.000 -0.110 0.000 1.171 124 F HN 0.331 nan 8.300 nan 0.000 0.436 125 V N 2.183 122.109 119.914 0.019 0.000 2.439 125 V HA 0.316 4.436 4.120 0.001 0.000 0.271 125 V C 0.356 176.539 176.094 0.148 0.000 1.040 125 V CA -0.381 61.947 62.300 0.048 0.000 1.002 125 V CB 0.646 32.505 31.823 0.062 0.000 1.000 125 V HN 0.712 nan 8.190 nan 0.000 0.477 126 E N 5.037 125.315 120.200 0.130 0.000 2.534 126 E HA 0.361 4.711 4.350 0.001 0.000 0.264 126 E C 0.553 177.292 176.600 0.233 0.000 0.981 126 E CA 1.081 57.576 56.400 0.158 0.000 0.948 126 E CB 0.857 30.625 29.700 0.113 0.000 0.934 126 E HN 1.165 nan 8.360 nan 0.000 0.459 127 A N 3.593 126.500 122.820 0.145 0.000 2.280 127 A HA 0.317 4.638 4.320 0.001 0.000 0.268 127 A C -0.387 177.232 177.584 0.059 0.000 1.111 127 A CA -0.023 52.082 52.037 0.114 0.000 0.814 127 A CB 0.123 19.174 19.000 0.084 0.000 1.093 127 A HN 0.759 nan 8.150 nan 0.000 0.498 128 Q N -1.506 118.315 119.800 0.035 0.000 2.454 128 Q HA -0.117 4.223 4.340 0.001 0.000 0.341 128 Q C -2.371 173.656 176.000 0.045 0.000 1.437 128 Q CA 1.030 56.856 55.803 0.039 0.000 0.935 128 Q CB -1.788 26.984 28.738 0.057 0.000 1.164 128 Q HN 0.696 nan 8.270 nan 0.000 0.373 129 P HA 0.304 nan 4.420 nan 0.000 0.280 129 P C -0.647 176.452 177.300 -0.334 0.000 1.272 129 P CA -0.510 62.389 63.100 -0.336 0.000 0.819 129 P CB 1.124 32.157 31.700 -1.112 0.000 1.122 130 K N 1.615 121.758 120.400 -0.428 0.000 2.367 130 K HA 0.480 4.800 4.320 0.001 0.000 0.263 130 K C -0.339 176.054 176.600 -0.345 0.000 1.000 130 K CA -0.523 55.489 56.287 -0.458 0.000 0.891 130 K CB 0.537 32.626 32.500 -0.685 0.000 1.117 130 K HN 0.477 nan 8.250 nan 0.000 0.443 131 I N 3.855 124.247 120.570 -0.296 0.000 2.328 131 I HA 0.194 4.364 4.170 0.001 0.000 0.287 131 I C 0.236 176.207 176.117 -0.243 0.000 1.012 131 I CA -1.061 60.043 61.300 -0.327 0.000 1.195 131 I CB 1.430 39.262 38.000 -0.279 0.000 1.350 131 I HN 0.161 nan 8.210 nan 0.000 0.464 132 V N 6.493 126.249 119.914 -0.263 0.000 2.715 132 V HA 0.674 4.795 4.120 0.001 0.000 0.310 132 V C -0.958 174.992 176.094 -0.239 0.000 1.054 132 V CA -0.590 61.624 62.300 -0.142 0.000 0.928 132 V CB 2.200 34.021 31.823 -0.004 0.000 1.007 132 V HN 0.578 nan 8.190 nan 0.000 0.437 133 L N 4.494 125.635 121.223 -0.137 0.000 2.365 133 L HA 0.785 5.125 4.340 0.001 0.000 0.273 133 L C 1.105 177.751 176.870 -0.374 0.000 1.000 133 L CA 0.055 54.781 54.840 -0.189 0.000 0.819 133 L CB 1.810 43.898 42.059 0.048 0.000 1.284 133 L HN 1.169 nan 8.230 nan 0.000 0.418 134 G N 1.556 109.917 108.800 -0.733 0.000 2.254 134 G HA2 -0.163 3.798 3.960 0.001 0.000 0.225 134 G HA3 -0.163 3.798 3.960 0.001 0.000 0.225 134 G C 0.040 174.624 174.900 -0.527 0.000 1.003 134 G CA -0.413 44.057 45.100 -1.051 0.000 0.622 134 G HN 0.460 nan 8.290 nan 0.000 0.507 135 Q N -0.265 119.246 119.800 -0.481 0.000 2.495 135 Q HA 0.597 4.937 4.340 0.001 0.000 0.287 135 Q C -1.311 174.494 176.000 -0.325 0.000 1.078 135 Q CA -0.757 54.728 55.803 -0.529 0.000 0.793 135 Q CB 1.837 29.797 28.738 -1.297 0.000 1.459 135 Q HN 0.269 nan 8.270 nan 0.000 0.422 136 E N 1.625 121.730 120.200 -0.159 0.000 2.151 136 E HA 0.258 4.608 4.350 0.001 0.000 0.275 136 E C -1.065 175.612 176.600 0.128 0.000 0.936 136 E CA -0.340 56.060 56.400 0.001 0.000 0.777 136 E CB 1.147 30.892 29.700 0.076 0.000 1.108 136 E HN 0.424 nan 8.360 nan 0.000 0.401 137 Q N 2.433 122.308 119.800 0.126 0.000 2.235 137 Q HA 0.241 4.581 4.340 0.001 0.000 0.250 137 Q C -0.297 175.739 176.000 0.061 0.000 0.909 137 Q CA -0.413 55.496 55.803 0.178 0.000 0.910 137 Q CB 1.233 30.032 28.738 0.103 0.000 1.223 137 Q HN 0.350 nan 8.270 nan 0.000 0.432 138 D N -0.097 120.321 120.400 0.030 0.000 2.474 138 D HA 0.069 4.710 4.640 0.001 0.000 0.213 138 D C -0.017 176.277 176.300 -0.010 0.000 1.120 138 D CA 0.421 54.419 54.000 -0.004 0.000 0.836 138 D CB 0.778 41.573 40.800 -0.009 0.000 1.019 138 D HN 0.482 nan 8.370 nan 0.000 0.507 139 S N -1.088 114.601 115.700 -0.018 0.000 2.720 139 S HA 0.315 4.786 4.470 0.001 0.000 0.287 139 S C -0.885 173.740 174.600 0.041 0.000 1.168 139 S CA -0.832 57.371 58.200 0.005 0.000 0.832 139 S CB 1.235 64.415 63.200 -0.034 0.000 1.166 139 S HN -0.044 nan 8.310 nan 0.000 0.493 140 Y N 1.929 122.185 120.300 -0.074 0.000 2.683 140 Y HA 0.413 4.963 4.550 0.001 0.000 0.355 140 Y C 1.548 177.398 175.900 -0.084 0.000 1.199 140 Y CA 0.857 58.916 58.100 -0.067 0.000 1.654 140 Y CB -0.751 37.676 38.460 -0.056 0.000 1.361 140 Y HN 1.353 nan 8.280 nan 0.000 0.493 141 G N 2.793 111.445 108.800 -0.247 0.000 2.179 141 G HA2 -0.211 3.749 3.960 0.001 0.000 0.260 141 G HA3 -0.211 3.749 3.960 0.001 0.000 0.260 141 G C 0.421 175.149 174.900 -0.285 0.000 0.977 141 G CA 0.182 45.146 45.100 -0.226 0.000 0.641 141 G HN 1.228 nan 8.290 nan 0.000 0.533 142 G N -2.042 106.516 108.800 -0.404 0.000 3.058 142 G HA2 0.648 4.608 3.960 0.001 0.000 0.282 142 G HA3 0.648 4.608 3.960 0.001 0.000 0.282 142 G C 0.054 174.533 174.900 -0.701 0.000 1.248 142 G CA 0.330 44.901 45.100 -0.882 0.000 0.822 142 G HN 0.876 nan 8.290 nan 0.000 0.579 143 K N -0.102 119.917 120.400 -0.634 0.000 3.939 143 K HA -0.138 4.183 4.320 0.001 0.000 0.281 143 K C -0.829 175.719 176.600 -0.087 0.000 0.981 143 K CA 0.204 56.322 56.287 -0.280 0.000 0.833 143 K CB -1.190 31.226 32.500 -0.140 0.000 1.501 143 K HN 0.245 nan 8.250 nan 0.000 0.445 144 F N 0.354 120.264 119.950 -0.067 0.000 2.362 144 F HA 0.452 4.979 4.527 0.001 0.000 0.311 144 F C 1.309 177.092 175.800 -0.028 0.000 1.161 144 F CA -0.848 57.115 58.000 -0.061 0.000 1.085 144 F CB 0.386 39.337 39.000 -0.082 0.000 1.311 144 F HN 0.159 nan 8.300 nan 0.000 0.524 145 D N -0.730 119.795 120.400 0.208 0.000 2.547 145 D HA 0.299 4.940 4.640 0.001 0.000 0.231 145 D C 0.407 176.758 176.300 0.085 0.000 1.099 145 D CA -0.519 53.551 54.000 0.115 0.000 0.901 145 D CB 2.290 43.146 40.800 0.094 0.000 1.478 145 D HN 0.463 nan 8.370 nan 0.000 0.471 146 R N 0.211 120.751 120.500 0.067 0.000 2.156 146 R HA -0.011 4.329 4.340 0.001 0.000 0.207 146 R C 1.741 178.064 176.300 0.039 0.000 1.040 146 R CA 0.917 57.045 56.100 0.047 0.000 1.013 146 R CB 0.092 30.419 30.300 0.045 0.000 0.931 146 R HN 0.447 nan 8.270 nan 0.000 0.465 147 S N -0.346 115.386 115.700 0.053 0.000 2.522 147 S HA -0.054 4.416 4.470 0.001 0.000 0.227 147 S C 1.298 175.951 174.600 0.089 0.000 0.986 147 S CA 0.512 58.749 58.200 0.061 0.000 0.929 147 S CB 0.231 63.468 63.200 0.061 0.000 0.769 147 S HN 0.376 nan 8.310 nan 0.000 0.529 148 Q N 1.512 121.375 119.800 0.104 0.000 2.217 148 Q HA 0.246 4.587 4.340 0.001 0.000 0.217 148 Q C 0.252 176.320 176.000 0.113 0.000 0.844 148 Q CA -0.047 55.851 55.803 0.158 0.000 0.957 148 Q CB 0.951 29.834 28.738 0.242 0.000 1.127 148 Q HN 0.676 nan 8.270 nan 0.000 0.503 149 S N -0.010 115.712 115.700 0.036 0.000 2.579 149 S HA 0.203 4.674 4.470 0.001 0.000 0.275 149 S C -0.379 174.196 174.600 -0.042 0.000 1.345 149 S CA -0.630 57.547 58.200 -0.038 0.000 1.031 149 S CB 0.573 63.728 63.200 -0.075 0.000 0.892 149 S HN 0.211 nan 8.310 nan 0.000 0.529 150 F N 2.621 122.393 119.950 -0.297 0.000 2.410 150 F HA 0.580 5.107 4.527 0.001 0.000 0.349 150 F C -0.741 174.863 175.800 -0.327 0.000 1.117 150 F CA -0.881 56.873 58.000 -0.410 0.000 1.104 150 F CB 0.939 39.655 39.000 -0.473 0.000 1.122 150 F HN 0.457 nan 8.300 nan 0.000 0.483 151 V N 6.476 125.860 119.914 -0.883 0.000 2.409 151 V HA 0.910 5.030 4.120 0.001 0.000 0.291 151 V C 0.188 175.665 176.094 -1.028 0.000 1.020 151 V CA 0.131 62.067 62.300 -0.606 0.000 0.848 151 V CB 0.470 32.069 31.823 -0.372 0.000 0.990 151 V HN 1.172 nan 8.190 nan 0.000 0.430 152 G N 4.753 113.157 108.800 -0.661 0.000 2.334 152 G HA2 0.185 4.145 3.960 0.001 0.000 0.249 152 G HA3 0.185 4.145 3.960 0.001 0.000 0.249 152 G C -1.419 173.548 174.900 0.111 0.000 1.327 152 G CA -0.711 44.076 45.100 -0.523 0.000 0.979 152 G HN 0.551 nan 8.290 nan 0.000 0.471 153 E N -0.407 120.012 120.200 0.364 0.000 2.234 153 E HA 0.649 4.999 4.350 0.001 0.000 0.266 153 E C -0.975 176.116 176.600 0.817 0.000 0.877 153 E CA -0.497 56.284 56.400 0.636 0.000 0.758 153 E CB 2.572 32.636 29.700 0.606 0.000 1.170 153 E HN 0.428 nan 8.360 nan 0.000 0.415 154 I N 1.852 122.851 120.570 0.715 0.000 2.509 154 I HA 0.649 4.819 4.170 0.001 0.000 0.293 154 I C 0.252 176.506 176.117 0.228 0.000 1.020 154 I CA -0.427 61.153 61.300 0.466 0.000 1.088 154 I CB 2.096 40.298 38.000 0.337 0.000 1.267 154 I HN 0.593 nan 8.210 nan 0.000 0.430 155 G N 2.036 110.799 108.800 -0.062 0.000 2.687 155 G HA2 0.376 4.336 3.960 0.001 0.000 0.291 155 G HA3 0.376 4.336 3.960 0.001 0.000 0.291 155 G C -1.138 173.183 174.900 -0.965 0.000 1.420 155 G CA -0.518 44.170 45.100 -0.686 0.000 0.796 155 G HN 0.540 nan 8.290 nan 0.000 0.485 156 D N -0.531 118.918 120.400 -1.585 0.000 2.686 156 D HA -0.147 4.493 4.640 0.001 0.000 0.235 156 D C 0.297 176.210 176.300 -0.645 0.000 1.160 156 D CA 0.612 54.033 54.000 -0.964 0.000 0.645 156 D CB -0.416 40.286 40.800 -0.163 0.000 1.039 156 D HN 0.295 nan 8.370 nan 0.000 0.423 157 L N 1.144 121.746 121.223 -1.035 0.000 2.283 157 L HA 0.272 4.613 4.340 0.001 0.000 0.287 157 L C -0.788 175.811 176.870 -0.451 0.000 1.073 157 L CA -0.029 54.571 54.840 -0.400 0.000 0.822 157 L CB -0.188 41.749 42.059 -0.203 0.000 1.186 157 L HN -0.032 nan 8.230 nan 0.000 0.436 158 Y N 5.052 125.357 120.300 0.009 0.000 2.442 158 Y HA 0.536 5.086 4.550 0.001 0.000 0.344 158 Y C 0.064 175.831 175.900 -0.222 0.000 0.976 158 Y CA -0.693 57.306 58.100 -0.170 0.000 1.040 158 Y CB 2.188 40.429 38.460 -0.365 0.000 1.228 158 Y HN 0.535 nan 8.280 nan 0.000 0.451 159 M N 3.749 123.252 119.600 -0.161 0.000 2.213 159 M HA 0.399 4.879 4.480 0.001 0.000 0.286 159 M C -2.032 174.191 176.300 -0.129 0.000 1.008 159 M CA -0.360 54.924 55.300 -0.026 0.000 0.937 159 M CB 1.685 34.346 32.600 0.102 0.000 1.600 159 M HN 0.687 nan 8.290 nan 0.000 0.450 160 W N 2.993 124.425 121.300 0.221 0.000 2.578 160 W HA 0.267 4.928 4.660 0.001 0.000 0.346 160 W C 0.511 177.158 176.519 0.214 0.000 1.075 160 W CA -0.170 57.286 57.345 0.184 0.000 1.233 160 W CB 1.333 30.870 29.460 0.128 0.000 1.358 160 W HN 0.671 nan 8.180 nan 0.000 0.574 161 D N -0.142 120.520 120.400 0.437 0.000 2.325 161 D HA -0.027 4.613 4.640 0.001 0.000 0.225 161 D C 0.215 176.678 176.300 0.271 0.000 1.096 161 D CA 0.120 54.324 54.000 0.341 0.000 0.844 161 D CB 0.042 41.001 40.800 0.265 0.000 0.925 161 D HN 0.101 nan 8.370 nan 0.000 0.513 162 S N -1.243 114.610 115.700 0.255 0.000 2.634 162 S HA 0.579 5.049 4.470 0.001 0.000 0.296 162 S C -0.408 174.213 174.600 0.034 0.000 1.104 162 S CA -0.925 57.340 58.200 0.108 0.000 0.920 162 S CB 1.977 65.206 63.200 0.048 0.000 1.111 162 S HN -0.081 nan 8.310 nan 0.000 0.493 163 V N 2.355 122.236 119.914 -0.055 0.000 2.389 163 V HA 0.282 4.402 4.120 0.001 0.000 0.264 163 V C -0.468 175.529 176.094 -0.161 0.000 1.049 163 V CA -0.503 61.727 62.300 -0.117 0.000 0.932 163 V CB 0.264 32.009 31.823 -0.131 0.000 1.011 163 V HN 0.690 nan 8.190 nan 0.000 0.475 164 L N 9.803 130.886 121.223 -0.232 0.000 2.380 164 L HA 0.409 4.750 4.340 0.001 0.000 0.273 164 L C -1.510 175.193 176.870 -0.277 0.000 1.138 164 L CA -1.081 53.551 54.840 -0.346 0.000 0.832 164 L CB 0.613 42.344 42.059 -0.547 0.000 1.124 164 L HN 0.459 nan 8.230 nan 0.000 0.454 165 P HA 0.213 nan 4.420 nan 0.000 0.274 165 P C -2.350 174.778 177.300 -0.287 0.000 1.246 165 P CA -1.520 61.463 63.100 -0.196 0.000 0.795 165 P CB 0.320 31.928 31.700 -0.153 0.000 1.006 166 P HA -0.233 nan 4.420 nan 0.000 0.217 166 P C 1.595 178.661 177.300 -0.390 0.000 1.151 166 P CA 1.781 64.640 63.100 -0.402 0.000 0.849 166 P CB -0.104 31.562 31.700 -0.057 0.000 0.787 167 E N -0.964 119.094 120.200 -0.237 0.000 2.106 167 E HA -0.184 4.166 4.350 0.001 0.000 0.192 167 E C 1.357 177.826 176.600 -0.218 0.000 0.984 167 E CA 1.310 57.599 56.400 -0.184 0.000 0.806 167 E CB -1.257 28.366 29.700 -0.127 0.000 0.750 167 E HN 0.270 nan 8.360 nan 0.000 0.458 168 N N 0.938 119.472 118.700 -0.276 0.000 2.300 168 N HA -0.002 4.738 4.740 0.001 0.000 0.179 168 N C 1.942 177.253 175.510 -0.332 0.000 1.016 168 N CA 0.589 53.455 53.050 -0.306 0.000 0.876 168 N CB -0.094 38.160 38.487 -0.389 0.000 0.979 168 N HN 0.177 nan 8.380 nan 0.000 0.432 169 I N 1.174 121.484 120.570 -0.433 0.000 2.179 169 I HA -0.188 3.983 4.170 0.001 0.000 0.242 169 I C 2.118 178.068 176.117 -0.278 0.000 1.088 169 I CA 0.926 61.945 61.300 -0.470 0.000 1.357 169 I CB -0.961 36.472 38.000 -0.945 0.000 1.051 169 I HN 0.124 nan 8.210 nan 0.000 0.409 170 L N 0.706 121.764 121.223 -0.276 0.000 2.141 170 L HA -0.180 4.160 4.340 0.001 0.000 0.209 170 L C 2.688 179.514 176.870 -0.073 0.000 1.094 170 L CA 1.536 56.316 54.840 -0.100 0.000 0.763 170 L CB -0.480 41.531 42.059 -0.080 0.000 0.908 170 L HN 0.358 nan 8.230 nan 0.000 0.437 171 S N -0.478 115.151 115.700 -0.118 0.000 2.436 171 S HA -0.019 4.451 4.470 0.001 0.000 0.228 171 S C 2.074 176.609 174.600 -0.108 0.000 1.014 171 S CA 0.562 58.696 58.200 -0.111 0.000 0.950 171 S CB -0.086 63.049 63.200 -0.109 0.000 0.784 171 S HN 0.318 nan 8.310 nan 0.000 0.504 172 A N 0.670 123.440 122.820 -0.084 0.000 1.968 172 A HA 0.083 4.404 4.320 0.001 0.000 0.217 172 A C 2.011 179.541 177.584 -0.090 0.000 1.169 172 A CA 1.173 53.202 52.037 -0.013 0.000 0.638 172 A CB -0.986 18.089 19.000 0.126 0.000 0.812 172 A HN 0.629 nan 8.150 nan 0.000 0.446 173 Y N 0.501 120.567 120.300 -0.390 0.000 2.263 173 Y HA -0.090 4.461 4.550 0.001 0.000 0.292 173 Y C 2.249 177.943 175.900 -0.344 0.000 1.130 173 Y CA 1.898 59.578 58.100 -0.701 0.000 1.179 173 Y CB -0.473 37.671 38.460 -0.527 0.000 0.998 173 Y HN 0.414 nan 8.280 nan 0.000 0.532 174 Q N -0.252 119.304 119.800 -0.406 0.000 2.224 174 Q HA 0.079 4.420 4.340 0.001 0.000 0.203 174 Q C 1.134 176.981 176.000 -0.255 0.000 0.970 174 Q CA 1.100 56.687 55.803 -0.360 0.000 0.865 174 Q CB -0.100 28.513 28.738 -0.208 0.000 0.922 174 Q HN 0.678 nan 8.270 nan 0.000 0.445 175 G N 1.010 109.698 108.800 -0.187 0.000 2.215 175 G HA2 -0.184 3.776 3.960 0.001 0.000 0.198 175 G HA3 -0.184 3.776 3.960 0.001 0.000 0.198 175 G C 0.043 174.899 174.900 -0.074 0.000 1.047 175 G CA 0.175 45.211 45.100 -0.106 0.000 0.747 175 G HN 0.303 nan 8.290 nan 0.000 0.495 176 T N -1.083 113.420 114.554 -0.086 0.000 3.583 176 T HA 0.616 4.967 4.350 0.001 0.000 0.266 176 T C -2.166 172.480 174.700 -0.089 0.000 1.296 176 T CA -0.935 61.122 62.100 -0.072 0.000 1.668 176 T CB 2.722 71.550 68.868 -0.067 0.000 0.832 176 T HN 0.293 nan 8.240 nan 0.000 0.649 177 P HA 0.397 nan 4.420 nan 0.000 0.278 177 P C -0.195 177.061 177.300 -0.074 0.000 1.266 177 P CA -0.775 62.231 63.100 -0.158 0.000 0.807 177 P CB 1.140 32.567 31.700 -0.455 0.000 1.094 178 L N 1.753 123.011 121.223 0.059 0.000 2.371 178 L HA 0.290 4.630 4.340 0.001 0.000 0.272 178 L C -1.957 175.092 176.870 0.298 0.000 1.124 178 L CA -1.608 53.328 54.840 0.160 0.000 0.816 178 L CB -0.277 41.851 42.059 0.115 0.000 1.129 178 L HN 0.239 nan 8.230 nan 0.000 0.448 179 P HA 0.083 nan 4.420 nan 0.000 0.264 179 P C -0.860 176.580 177.300 0.233 0.000 1.193 179 P CA 0.001 63.213 63.100 0.187 0.000 0.763 179 P CB 0.654 32.447 31.700 0.154 0.000 0.810 180 A N 3.202 125.995 122.820 -0.045 0.000 2.292 180 A HA 0.307 4.628 4.320 0.001 0.000 0.319 180 A C 1.077 178.572 177.584 -0.148 0.000 1.206 180 A CA -0.511 51.235 52.037 -0.485 0.000 0.835 180 A CB 0.312 18.736 19.000 -0.959 0.000 1.164 180 A HN 0.600 nan 8.150 nan 0.000 0.505 181 N N 2.702 121.360 118.700 -0.069 0.000 2.416 181 N HA -0.053 4.687 4.740 0.001 0.000 0.177 181 N C 0.826 176.378 175.510 0.070 0.000 1.036 181 N CA 1.311 54.396 53.050 0.058 0.000 0.901 181 N CB -0.349 38.216 38.487 0.131 0.000 0.976 181 N HN 0.622 nan 8.380 nan 0.000 0.444 182 I N -1.175 119.430 120.570 0.058 0.000 2.499 182 I HA 0.126 4.296 4.170 0.001 0.000 0.243 182 I C -0.202 175.976 176.117 0.101 0.000 1.085 182 I CA 0.312 61.680 61.300 0.113 0.000 1.422 182 I CB 0.120 38.228 38.000 0.179 0.000 1.165 182 I HN -0.008 nan 8.210 nan 0.000 0.440 183 L N 0.816 122.078 121.223 0.064 0.000 2.436 183 L HA 0.485 4.825 4.340 0.001 0.000 0.268 183 L C -1.218 175.659 176.870 0.012 0.000 0.974 183 L CA -0.228 54.661 54.840 0.081 0.000 0.826 183 L CB 1.601 43.754 42.059 0.158 0.000 1.291 183 L HN -0.005 nan 8.230 nan 0.000 0.406 184 D N 1.897 122.318 120.400 0.035 0.000 2.757 184 D HA 0.091 4.731 4.640 0.001 0.000 0.249 184 D C 0.072 176.355 176.300 -0.028 0.000 1.168 184 D CA -0.391 53.632 54.000 0.038 0.000 0.870 184 D CB 1.697 42.579 40.800 0.136 0.000 1.411 184 D HN 0.623 nan 8.370 nan 0.000 0.525 185 W N 3.188 124.143 121.300 -0.576 0.000 2.465 185 W HA -0.068 4.592 4.660 0.000 0.000 0.268 185 W C 0.917 177.313 176.519 -0.206 0.000 1.242 185 W CA 0.623 57.674 57.345 -0.489 0.000 1.248 185 W CB 0.558 29.522 29.460 -0.826 0.000 1.118 185 W HN 0.559 nan 8.180 nan 0.000 0.587 186 Q N -0.426 119.402 119.800 0.047 0.000 2.403 186 Q HA 0.150 4.491 4.340 0.001 0.000 0.203 186 Q C 0.292 176.252 176.000 -0.068 0.000 0.932 186 Q CA 0.364 56.177 55.803 0.017 0.000 0.945 186 Q CB 0.550 29.381 28.738 0.156 0.000 1.045 186 Q HN 0.081 nan 8.270 nan 0.000 0.511 187 A N 0.900 123.683 122.820 -0.062 0.000 3.208 187 A HA 0.322 4.642 4.320 0.001 0.000 0.252 187 A C -1.456 176.147 177.584 0.031 0.000 1.225 187 A CA -0.545 51.451 52.037 -0.069 0.000 0.980 187 A CB 0.045 19.058 19.000 0.022 0.000 1.414 187 A HN 0.168 nan 8.150 nan 0.000 0.721 188 L N 1.106 122.325 121.223 -0.007 0.000 2.309 188 L HA 0.575 4.915 4.340 0.001 0.000 0.282 188 L C -0.671 176.306 176.870 0.177 0.000 1.036 188 L CA -0.196 54.697 54.840 0.087 0.000 0.806 188 L CB 1.277 43.344 42.059 0.013 0.000 1.220 188 L HN 0.495 nan 8.230 nan 0.000 0.429 189 N N 4.561 123.361 118.700 0.167 0.000 2.511 189 N HA 0.308 5.049 4.740 0.001 0.000 0.249 189 N C -1.335 174.269 175.510 0.156 0.000 0.971 189 N CA -0.202 52.898 53.050 0.084 0.000 0.938 189 N CB 1.238 39.755 38.487 0.050 0.000 1.131 189 N HN 0.526 nan 8.380 nan 0.000 0.505 190 Y N -0.728 119.589 120.300 0.029 0.000 2.693 190 Y HA 0.695 5.245 4.550 0.001 0.000 0.331 190 Y C -0.469 175.413 175.900 -0.030 0.000 1.092 190 Y CA -1.268 56.848 58.100 0.027 0.000 1.131 190 Y CB 1.516 40.051 38.460 0.125 0.000 1.318 190 Y HN 0.210 nan 8.280 nan 0.000 0.510 191 E N 1.467 121.699 120.200 0.053 0.000 2.448 191 E HA 0.360 4.710 4.350 0.001 0.000 0.288 191 E C -1.806 174.748 176.600 -0.076 0.000 0.936 191 E CA -0.328 56.030 56.400 -0.069 0.000 0.809 191 E CB 1.164 30.816 29.700 -0.080 0.000 1.408 191 E HN 0.738 nan 8.360 nan 0.000 0.393 192 I N 4.119 124.658 120.570 -0.053 0.000 2.452 192 I HA 0.202 4.372 4.170 0.001 0.000 0.287 192 I C 0.069 176.100 176.117 -0.144 0.000 1.079 192 I CA -0.052 61.173 61.300 -0.125 0.000 1.387 192 I CB 0.307 38.275 38.000 -0.053 0.000 1.404 192 I HN 0.206 nan 8.210 nan 0.000 0.522 193 R N 5.339 125.703 120.500 -0.226 0.000 2.388 193 R HA 0.580 4.920 4.340 0.001 0.000 0.314 193 R C 0.192 176.453 176.300 -0.066 0.000 0.959 193 R CA -0.232 55.757 56.100 -0.186 0.000 0.851 193 R CB 1.385 31.454 30.300 -0.384 0.000 1.168 193 R HN 0.929 nan 8.270 nan 0.000 0.472 194 G N 2.321 111.132 108.800 0.018 0.000 2.527 194 G HA2 -0.342 3.618 3.960 0.001 0.000 0.227 194 G HA3 -0.342 3.618 3.960 0.001 0.000 0.227 194 G C -1.187 173.796 174.900 0.138 0.000 1.291 194 G CA -0.399 44.759 45.100 0.096 0.000 0.904 194 G HN 0.508 nan 8.290 nan 0.000 0.577 195 Y N 1.107 121.413 120.300 0.010 0.000 2.636 195 Y HA 0.562 5.112 4.550 0.000 0.000 0.341 195 Y C 0.374 176.250 175.900 -0.041 0.000 1.169 195 Y CA -0.458 57.638 58.100 -0.007 0.000 1.498 195 Y CB 0.306 38.774 38.460 0.014 0.000 1.362 195 Y HN 1.039 nan 8.280 nan 0.000 0.494 196 V N 7.832 127.649 119.914 -0.163 0.000 2.567 196 V HA 0.502 4.623 4.120 0.001 0.000 0.298 196 V C -1.487 174.445 176.094 -0.270 0.000 1.047 196 V CA -0.729 61.325 62.300 -0.409 0.000 0.880 196 V CB 1.224 32.653 31.823 -0.655 0.000 1.009 196 V HN 0.420 nan 8.190 nan 0.000 0.429 197 I N 7.056 127.456 120.570 -0.283 0.000 2.460 197 I HA 0.506 4.676 4.170 0.001 0.000 0.298 197 I C 0.073 176.171 176.117 -0.032 0.000 0.989 197 I CA -0.710 60.521 61.300 -0.115 0.000 1.173 197 I CB 1.872 39.806 38.000 -0.111 0.000 1.338 197 I HN 0.503 nan 8.210 nan 0.000 0.456 198 I N 5.812 126.402 120.570 0.034 0.000 2.307 198 I HA 0.301 4.472 4.170 0.001 0.000 0.289 198 I C 0.263 176.398 176.117 0.029 0.000 1.021 198 I CA -0.426 60.906 61.300 0.055 0.000 1.224 198 I CB 0.574 38.603 38.000 0.049 0.000 1.376 198 I HN 0.383 nan 8.210 nan 0.000 0.470 199 K N 6.565 126.987 120.400 0.037 0.000 2.400 199 K HA 0.589 4.909 4.320 0.001 0.000 0.246 199 K C -2.662 173.956 176.600 0.030 0.000 0.995 199 K CA -1.857 54.453 56.287 0.039 0.000 0.840 199 K CB 2.420 34.956 32.500 0.060 0.000 1.293 199 K HN 0.109 nan 8.250 nan 0.000 0.445 200 P HA 0.060 nan 4.420 nan 0.000 0.272 200 P C -0.746 176.536 177.300 -0.031 0.000 1.230 200 P CA -0.580 62.515 63.100 -0.009 0.000 0.788 200 P CB 0.406 32.100 31.700 -0.010 0.000 0.949 201 L N 4.073 125.227 121.223 -0.114 0.000 2.407 201 L HA 0.076 4.416 4.340 0.001 0.000 0.282 201 L C 0.770 177.476 176.870 -0.273 0.000 1.110 201 L CA 0.365 55.013 54.840 -0.319 0.000 0.863 201 L CB -0.290 41.532 42.059 -0.396 0.000 1.207 201 L HN 0.220 nan 8.230 nan 0.000 0.454 202 V N 4.329 124.119 119.914 -0.207 0.000 3.644 202 V HA 0.092 4.212 4.120 0.001 0.000 0.267 202 V C 1.374 177.497 176.094 0.048 0.000 1.277 202 V CA 0.470 62.758 62.300 -0.020 0.000 1.096 202 V CB -0.600 31.288 31.823 0.109 0.000 0.828 202 V HN 0.868 nan 8.190 nan 0.000 0.446 203 W N 0.901 122.216 121.300 0.024 0.000 2.720 203 W HA 0.560 5.221 4.660 0.000 0.000 0.301 203 W C 0.536 177.014 176.519 -0.068 0.000 1.097 203 W CA 0.824 58.141 57.345 -0.047 0.000 1.573 203 W CB -0.732 28.640 29.460 -0.148 0.000 1.160 203 W HN 0.114 nan 8.180 nan 0.000 0.520 204 V N 0.000 119.915 119.914 0.002 0.000 2.409 204 V HA 0.000 4.120 4.120 0.001 0.000 0.244 204 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 204 V CB 0.000 31.932 31.823 0.182 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556