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 1tzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVP DXXXXXXXRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 N N 0.789 119.520 118.700 0.052 0.000 2.581 2 N HA 0.454 5.194 4.740 0.000 0.000 0.279 2 N C -1.026 174.555 175.510 0.118 0.000 1.124 2 N CA -0.647 52.436 53.050 0.054 0.000 0.833 2 N CB 1.821 40.319 38.487 0.018 0.000 1.338 2 N HN 0.823 nan 8.380 nan 0.000 0.533 3 L N 2.889 124.195 121.223 0.138 0.000 2.270 3 L HA 0.246 4.586 4.340 0.000 0.000 0.210 3 L C 1.489 178.543 176.870 0.307 0.000 1.104 3 L CA 1.501 56.486 54.840 0.240 0.000 0.804 3 L CB -0.209 41.916 42.059 0.110 0.000 0.937 3 L HN 0.610 nan 8.230 nan 0.000 0.450 4 Q N 0.156 120.054 119.800 0.165 0.000 2.368 4 Q HA -0.168 4.172 4.340 0.000 0.000 0.210 4 Q C 2.395 178.431 176.000 0.059 0.000 0.982 4 Q CA 1.841 57.716 55.803 0.120 0.000 0.884 4 Q CB -0.877 27.894 28.738 0.056 0.000 0.933 4 Q HN 0.593 nan 8.270 nan 0.000 0.460 5 R N 0.315 120.792 120.500 -0.037 0.000 2.120 5 R HA -0.025 4.315 4.340 0.000 0.000 0.234 5 R C 0.426 176.519 176.300 -0.345 0.000 1.123 5 R CA 1.239 57.172 56.100 -0.277 0.000 0.975 5 R CB -1.110 28.872 30.300 -0.530 0.000 0.866 5 R HN 0.249 nan 8.270 nan 0.000 0.446 6 F N 1.625 121.652 119.950 0.128 0.000 2.410 6 F HA 0.425 4.952 4.527 0.000 0.000 0.349 6 F C -1.643 174.257 175.800 0.168 0.000 1.117 6 F CA -3.147 54.959 58.000 0.176 0.000 1.104 6 F CB 1.435 40.591 39.000 0.260 0.000 1.122 6 F HN 0.023 nan 8.300 nan 0.000 0.483 7 P HA 0.059 nan 4.420 nan 0.000 0.270 7 P C -0.886 176.387 177.300 -0.045 0.000 1.227 7 P CA -0.383 62.768 63.100 0.085 0.000 0.788 7 P CB 0.959 32.700 31.700 0.068 0.000 0.926 8 R N 1.302 121.685 120.500 -0.195 0.000 2.518 8 R HA 0.251 4.591 4.340 0.000 0.000 0.296 8 R C -1.594 174.582 176.300 -0.207 0.000 1.080 8 R CA -0.699 55.125 56.100 -0.461 0.000 0.922 8 R CB 0.658 30.577 30.300 -0.634 0.000 1.184 8 R HN 0.426 nan 8.270 nan 0.000 0.445 9 Y N 6.227 126.385 120.300 -0.236 0.000 2.404 9 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 9 Y C -2.068 173.755 175.900 -0.129 0.000 0.995 9 Y CA -2.191 55.826 58.100 -0.138 0.000 1.201 9 Y CB 1.207 39.608 38.460 -0.098 0.000 1.151 9 Y HN 0.501 nan 8.280 nan 0.000 0.517 10 P HA 0.021 nan 4.420 nan 0.000 0.259 10 P C -0.258 177.066 177.300 0.039 0.000 1.211 10 P CA 0.944 63.981 63.100 -0.104 0.000 0.810 10 P CB 0.204 31.787 31.700 -0.195 0.000 0.815 11 L N 1.852 123.070 121.223 -0.008 0.000 3.086 11 L HA 0.187 4.527 4.340 0.000 0.000 0.274 11 L C 1.021 177.763 176.870 -0.213 0.000 1.184 11 L CA 0.048 54.847 54.840 -0.069 0.000 1.002 11 L CB 0.469 42.513 42.059 -0.025 0.000 1.383 11 L HN 0.336 nan 8.230 nan 0.000 0.582 12 T N -4.691 109.741 114.554 -0.204 0.000 2.910 12 T HA 0.425 4.775 4.350 0.000 0.000 0.287 12 T C 0.510 175.048 174.700 -0.270 0.000 1.050 12 T CA -0.476 61.442 62.100 -0.302 0.000 1.011 12 T CB 1.169 69.945 68.868 -0.154 0.000 1.195 12 T HN -0.147 nan 8.240 nan 0.000 0.540 13 F N 1.134 121.069 119.950 -0.025 0.000 2.456 13 F HA 0.465 4.992 4.527 0.000 0.000 0.298 13 F C 1.936 177.720 175.800 -0.026 0.000 1.104 13 F CA 0.834 58.819 58.000 -0.025 0.000 1.435 13 F CB -0.623 38.368 39.000 -0.015 0.000 1.078 13 F HN 1.217 nan 8.300 nan 0.000 0.546 14 G N -1.235 107.637 108.800 0.119 0.000 2.302 14 G HA2 0.067 4.027 3.960 0.000 0.000 0.276 14 G HA3 0.067 4.027 3.960 0.000 0.000 0.276 14 G C -2.830 172.099 174.900 0.049 0.000 1.316 14 G CA -1.329 43.806 45.100 0.059 0.000 0.988 14 G HN -0.177 nan 8.290 nan 0.000 0.479 15 P HA 0.299 nan 4.420 nan 0.000 0.266 15 P C 0.417 177.737 177.300 0.034 0.000 1.186 15 P CA 0.716 63.818 63.100 0.004 0.000 0.767 15 P CB 0.322 32.013 31.700 -0.015 0.000 0.820 16 T N 0.445 115.014 114.554 0.025 0.000 2.799 16 T HA 0.451 4.801 4.350 0.000 0.000 0.286 16 T C -2.399 172.330 174.700 0.048 0.000 0.973 16 T CA -2.292 59.845 62.100 0.063 0.000 1.035 16 T CB 0.689 69.613 68.868 0.094 0.000 0.932 16 T HN 0.179 nan 8.240 nan 0.000 0.469 17 P HA 0.288 nan 4.420 nan 0.000 0.269 17 P C -0.612 176.738 177.300 0.083 0.000 1.215 17 P CA -0.409 62.730 63.100 0.065 0.000 0.780 17 P CB 0.731 32.470 31.700 0.065 0.000 0.898 18 I N 2.180 122.808 120.570 0.096 0.000 2.378 18 I HA 0.269 4.439 4.170 0.000 0.000 0.291 18 I C 0.540 176.769 176.117 0.188 0.000 0.992 18 I CA -0.502 60.883 61.300 0.142 0.000 1.154 18 I CB 1.379 39.474 38.000 0.159 0.000 1.315 18 I HN 0.236 nan 8.210 nan 0.000 0.448 19 Q N 7.483 127.400 119.800 0.196 0.000 2.377 19 Q HA 0.515 4.855 4.340 0.000 0.000 0.271 19 Q C -2.597 173.485 176.000 0.137 0.000 1.077 19 Q CA -1.964 53.931 55.803 0.154 0.000 0.820 19 Q CB 2.666 31.466 28.738 0.103 0.000 1.347 19 Q HN 0.330 nan 8.270 nan 0.000 0.444 20 P HA 0.206 nan 4.420 nan 0.000 0.282 20 P C -0.726 176.483 177.300 -0.151 0.000 1.249 20 P CA -0.317 62.635 63.100 -0.248 0.000 0.806 20 P CB 1.025 32.570 31.700 -0.259 0.000 0.984 21 L N 2.138 123.247 121.223 -0.191 0.000 2.719 21 L HA 0.290 4.630 4.340 0.000 0.000 0.236 21 L C 1.763 178.574 176.870 -0.098 0.000 1.221 21 L CA -0.499 54.282 54.840 -0.099 0.000 1.048 21 L CB 0.258 42.274 42.059 -0.071 0.000 1.364 21 L HN 0.377 nan 8.230 nan 0.000 0.447 22 A N 1.413 124.176 122.820 -0.095 0.000 1.865 22 A HA -0.189 4.131 4.320 0.000 0.000 0.217 22 A C 2.405 179.977 177.584 -0.020 0.000 1.191 22 A CA 1.492 53.492 52.037 -0.061 0.000 0.623 22 A CB -0.172 18.795 19.000 -0.054 0.000 0.826 22 A HN 0.603 nan 8.150 nan 0.000 0.444 23 R N -1.076 119.413 120.500 -0.019 0.000 2.070 23 R HA -0.128 4.212 4.340 0.000 0.000 0.232 23 R C 2.186 178.500 176.300 0.024 0.000 1.138 23 R CA 1.467 57.568 56.100 0.003 0.000 0.936 23 R CB -0.994 29.297 30.300 -0.015 0.000 0.839 23 R HN 0.469 nan 8.270 nan 0.000 0.429 24 L N 1.414 122.628 121.223 -0.015 0.000 1.990 24 L HA -0.218 4.122 4.340 0.000 0.000 0.213 24 L C 2.180 179.080 176.870 0.050 0.000 1.072 24 L CA 1.948 56.783 54.840 -0.008 0.000 0.755 24 L CB -0.647 41.375 42.059 -0.062 0.000 0.889 24 L HN 0.059 nan 8.230 nan 0.000 0.432 25 S N -0.409 115.301 115.700 0.016 0.000 2.359 25 S HA -0.279 4.191 4.470 0.000 0.000 0.223 25 S C 1.958 176.585 174.600 0.045 0.000 1.039 25 S CA 1.798 60.014 58.200 0.025 0.000 1.042 25 S CB -0.476 62.739 63.200 0.024 0.000 0.915 25 S HN 0.500 nan 8.310 nan 0.000 0.439 26 K N 0.585 121.015 120.400 0.050 0.000 2.009 26 K HA -0.253 4.067 4.320 0.000 0.000 0.210 26 K C 2.110 178.741 176.600 0.052 0.000 1.049 26 K CA 1.953 58.267 56.287 0.046 0.000 0.929 26 K CB -0.393 32.131 32.500 0.041 0.000 0.714 26 K HN 0.463 nan 8.250 nan 0.000 0.440 27 H N 0.309 119.373 119.070 -0.011 0.000 2.460 27 H HA -0.081 4.475 4.556 0.000 0.000 0.297 27 H C 1.380 176.704 175.328 -0.007 0.000 1.103 27 H CA 1.781 57.823 56.048 -0.010 0.000 1.292 27 H CB 0.021 29.774 29.762 -0.016 0.000 1.376 27 H HN 0.199 nan 8.280 nan 0.000 0.531 28 L N -0.920 120.333 121.223 0.051 0.000 2.653 28 L HA 0.247 4.587 4.340 0.000 0.000 0.231 28 L C 1.436 178.294 176.870 -0.020 0.000 1.153 28 L CA 0.429 55.276 54.840 0.011 0.000 0.933 28 L CB 0.453 42.547 42.059 0.060 0.000 1.175 28 L HN 0.614 nan 8.230 nan 0.000 0.473 29 G N -0.698 108.082 108.800 -0.033 0.000 2.159 29 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 29 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 29 G C 0.884 175.777 174.900 -0.012 0.000 0.986 29 G CA -0.099 44.985 45.100 -0.026 0.000 0.651 29 G HN 0.508 nan 8.290 nan 0.000 0.523 30 G N -0.125 108.674 108.800 -0.001 0.000 2.402 30 G HA2 -0.359 3.601 3.960 0.000 0.000 0.300 30 G HA3 -0.359 3.601 3.960 0.000 0.000 0.300 30 G C 1.046 175.919 174.900 -0.045 0.000 0.987 30 G CA 1.706 46.810 45.100 0.007 0.000 0.881 30 G HN 0.838 nan 8.290 nan 0.000 0.512 31 K N -1.520 118.837 120.400 -0.072 0.000 2.323 31 K HA 0.267 4.587 4.320 0.000 0.000 0.197 31 K C 0.664 177.133 176.600 -0.218 0.000 1.043 31 K CA 0.541 56.767 56.287 -0.102 0.000 0.997 31 K CB 0.835 33.314 32.500 -0.034 0.000 0.807 31 K HN 0.304 nan 8.250 nan 0.000 0.497 32 V N 2.411 122.197 119.914 -0.212 0.000 2.540 32 V HA 0.171 4.291 4.120 0.000 0.000 0.302 32 V C -0.725 175.219 176.094 -0.250 0.000 1.035 32 V CA -1.048 61.099 62.300 -0.255 0.000 0.873 32 V CB 1.596 33.339 31.823 -0.133 0.000 0.992 32 V HN 0.200 nan 8.190 nan 0.000 0.428 33 H N 5.171 124.285 119.070 0.074 0.000 2.705 33 H HA 0.483 5.039 4.556 0.000 0.000 0.291 33 H C -0.421 175.057 175.328 0.249 0.000 1.085 33 H CA -0.284 55.847 56.048 0.137 0.000 1.357 33 H CB 0.990 30.910 29.762 0.263 0.000 1.419 33 H HN 0.426 nan 8.280 nan 0.000 0.462 34 L N 4.322 125.641 121.223 0.159 0.000 2.307 34 L HA 0.342 4.682 4.340 0.000 0.000 0.282 34 L C -0.520 176.406 176.870 0.093 0.000 1.051 34 L CA -0.618 54.320 54.840 0.164 0.000 0.804 34 L CB 0.511 42.582 42.059 0.020 0.000 1.197 34 L HN 0.433 nan 8.230 nan 0.000 0.431 35 Y N 0.975 121.351 120.300 0.125 0.000 2.665 35 Y HA 0.813 5.363 4.550 0.000 0.000 0.336 35 Y C -0.062 175.903 175.900 0.108 0.000 1.085 35 Y CA -1.254 56.924 58.100 0.130 0.000 1.096 35 Y CB 2.001 40.567 38.460 0.178 0.000 1.301 35 Y HN 0.537 nan 8.280 nan 0.000 0.493 36 A N 1.130 124.121 122.820 0.285 0.000 2.459 36 A HA 0.648 4.968 4.320 0.000 0.000 0.296 36 A C -1.540 176.174 177.584 0.216 0.000 1.039 36 A CA -0.916 51.291 52.037 0.284 0.000 0.698 36 A CB 1.559 20.745 19.000 0.311 0.000 1.261 36 A HN 0.629 nan 8.150 nan 0.000 0.405 37 K N 1.943 122.466 120.400 0.205 0.000 2.265 37 K HA 0.380 4.700 4.320 0.000 0.000 0.267 37 K C -0.451 176.288 176.600 0.232 0.000 0.994 37 K CA -0.722 55.670 56.287 0.174 0.000 0.860 37 K CB 0.618 33.211 32.500 0.154 0.000 1.099 37 K HN 0.616 nan 8.250 nan 0.000 0.448 38 R N 3.980 124.589 120.500 0.181 0.000 3.710 38 R HA 0.032 4.372 4.340 0.000 0.000 0.201 38 R C 0.126 176.506 176.300 0.133 0.000 1.641 38 R CA -0.117 56.073 56.100 0.149 0.000 1.390 38 R CB 0.098 30.463 30.300 0.108 0.000 1.341 38 R HN 0.678 nan 8.270 nan 0.000 0.728 39 E N 1.264 121.569 120.200 0.176 0.000 2.204 39 E HA -0.167 4.183 4.350 0.000 0.000 0.194 39 E C 1.142 177.795 176.600 0.087 0.000 0.989 39 E CA 1.076 57.581 56.400 0.176 0.000 0.824 39 E CB 0.131 29.994 29.700 0.272 0.000 0.756 39 E HN 0.540 nan 8.360 nan 0.000 0.477 40 D N -0.373 120.024 120.400 -0.005 0.000 2.351 40 D HA -0.131 4.509 4.640 0.000 0.000 0.216 40 D C 0.903 177.194 176.300 -0.015 0.000 0.968 40 D CA 0.403 54.340 54.000 -0.104 0.000 0.899 40 D CB -0.320 40.195 40.800 -0.475 0.000 0.907 40 D HN 0.078 nan 8.370 nan 0.000 0.514 41 C N 1.589 120.919 119.300 0.050 0.000 2.994 41 C HA 0.166 4.626 4.460 0.000 0.000 0.284 41 C C 1.699 176.823 174.990 0.224 0.000 1.404 41 C CA -0.459 58.641 59.018 0.136 0.000 1.775 41 C CB -1.070 26.740 27.740 0.117 0.000 2.458 41 C HN 0.402 nan 8.230 nan 0.000 0.593 42 N N 0.614 119.392 118.700 0.130 0.000 2.521 42 N HA -0.012 4.728 4.740 0.000 0.000 0.188 42 N C 0.144 175.502 175.510 -0.253 0.000 1.146 42 N CA 0.660 53.751 53.050 0.068 0.000 0.893 42 N CB 0.195 38.698 38.487 0.026 0.000 0.975 42 N HN 0.414 nan 8.380 nan 0.000 0.451 43 S N -2.536 112.971 115.700 -0.320 0.000 2.565 43 S HA 0.592 5.062 4.470 0.000 0.000 0.269 43 S C 0.364 174.682 174.600 -0.469 0.000 1.153 43 S CA -0.358 57.379 58.200 -0.772 0.000 0.835 43 S CB 1.063 64.026 63.200 -0.395 0.000 1.122 43 S HN 0.163 nan 8.310 nan 0.000 0.462 44 G N 1.365 109.848 108.800 -0.528 0.000 2.985 44 G HA2 0.215 4.175 3.960 0.000 0.000 0.209 44 G HA3 0.215 4.175 3.960 0.000 0.000 0.209 44 G C 0.128 174.936 174.900 -0.154 0.000 1.165 44 G CA 0.011 45.069 45.100 -0.069 0.000 0.776 44 G HN 0.586 nan 8.290 nan 0.000 0.541 45 L N 1.492 122.585 121.223 -0.216 0.000 2.356 45 L HA 0.434 4.774 4.340 0.000 0.000 0.282 45 L C 1.083 177.865 176.870 -0.147 0.000 1.132 45 L CA -0.282 54.451 54.840 -0.178 0.000 0.923 45 L CB 0.532 42.477 42.059 -0.191 0.000 1.278 45 L HN 0.187 nan 8.230 nan 0.000 0.436 46 A N 3.243 125.934 122.820 -0.216 0.000 2.511 46 A HA -0.261 4.059 4.320 0.000 0.000 0.297 46 A C 0.813 178.303 177.584 -0.155 0.000 1.476 46 A CA 1.026 52.889 52.037 -0.291 0.000 0.757 46 A CB -1.960 16.977 19.000 -0.105 0.000 1.072 46 A HN 0.852 nan 8.150 nan 0.000 0.413 47 F N -3.926 116.021 119.950 -0.004 0.000 2.705 47 F HA -0.214 4.313 4.527 0.000 0.000 0.413 47 F C 2.126 177.913 175.800 -0.022 0.000 0.588 47 F CA 1.632 59.632 58.000 0.000 0.000 1.187 47 F CB -1.847 37.156 39.000 0.005 0.000 1.737 47 F HN 2.244 nan 8.300 nan 0.000 0.285 48 G N -0.123 108.731 108.800 0.090 0.000 2.602 48 G HA2 0.278 4.238 3.960 0.000 0.000 0.317 48 G HA3 0.278 4.238 3.960 0.000 0.000 0.317 48 G C 1.175 176.114 174.900 0.064 0.000 1.327 48 G CA 1.407 46.526 45.100 0.032 0.000 0.971 48 G HN 2.230 nan 8.290 nan 0.000 0.540 49 G N -2.088 106.741 108.800 0.049 0.000 2.331 49 G HA2 0.390 4.350 3.960 0.000 0.000 0.402 49 G HA3 0.390 4.350 3.960 0.000 0.000 0.402 49 G C 0.714 175.675 174.900 0.101 0.000 1.275 49 G CA 0.728 45.865 45.100 0.061 0.000 1.003 49 G HN 2.045 nan 8.290 nan 0.000 0.500 50 N N 0.367 119.143 118.700 0.127 0.000 2.060 50 N HA -0.210 4.530 4.740 0.000 0.000 0.195 50 N C 1.716 177.375 175.510 0.248 0.000 1.028 50 N CA 2.220 55.428 53.050 0.263 0.000 0.861 50 N CB -0.436 38.062 38.487 0.019 0.000 1.029 50 N HN 0.512 nan 8.380 nan 0.000 0.428 51 K N 0.225 120.684 120.400 0.098 0.000 2.113 51 K HA -0.049 4.271 4.320 0.000 0.000 0.208 51 K C 2.094 178.749 176.600 0.091 0.000 1.047 51 K CA 1.457 57.794 56.287 0.084 0.000 0.928 51 K CB -1.154 31.365 32.500 0.033 0.000 0.716 51 K HN 0.407 nan 8.250 nan 0.000 0.446 52 T N 0.991 115.586 114.554 0.069 0.000 2.915 52 T HA -0.104 4.246 4.350 0.000 0.000 0.269 52 T C 1.917 176.641 174.700 0.040 0.000 1.071 52 T CA 1.032 63.151 62.100 0.031 0.000 1.132 52 T CB -0.008 68.853 68.868 -0.011 0.000 0.878 52 T HN 0.305 nan 8.240 nan 0.000 0.479 53 R N 1.188 121.734 120.500 0.077 0.000 2.075 53 R HA -0.035 4.305 4.340 0.000 0.000 0.232 53 R C 2.240 178.600 176.300 0.101 0.000 1.126 53 R CA 1.293 57.411 56.100 0.030 0.000 0.963 53 R CB -0.036 30.198 30.300 -0.110 0.000 0.858 53 R HN 0.288 nan 8.270 nan 0.000 0.435 54 K N 0.438 120.945 120.400 0.179 0.000 2.063 54 K HA -0.131 4.189 4.320 0.000 0.000 0.208 54 K C 2.116 178.801 176.600 0.142 0.000 1.048 54 K CA 1.474 57.873 56.287 0.186 0.000 0.928 54 K CB -0.196 32.404 32.500 0.167 0.000 0.713 54 K HN 0.212 nan 8.250 nan 0.000 0.442 55 L N 1.272 122.547 121.223 0.086 0.000 2.187 55 L HA -0.196 4.144 4.340 0.000 0.000 0.213 55 L C 2.108 178.994 176.870 0.026 0.000 1.100 55 L CA 1.116 55.980 54.840 0.041 0.000 0.765 55 L CB -0.394 41.673 42.059 0.014 0.000 0.904 55 L HN 0.260 nan 8.230 nan 0.000 0.437 56 E N -0.602 119.617 120.200 0.031 0.000 2.160 56 E HA -0.237 4.113 4.350 0.000 0.000 0.195 56 E C 1.780 178.301 176.600 -0.132 0.000 0.991 56 E CA 1.438 57.807 56.400 -0.052 0.000 0.810 56 E CB -0.098 29.519 29.700 -0.138 0.000 0.742 56 E HN 0.563 nan 8.360 nan 0.000 0.466 57 Y N -0.518 119.795 120.300 0.023 0.000 2.523 57 Y HA 0.004 4.554 4.550 0.000 0.000 0.279 57 Y C 1.783 177.698 175.900 0.025 0.000 1.139 57 Y CA 0.158 58.277 58.100 0.031 0.000 1.296 57 Y CB 0.307 38.767 38.460 -0.000 0.000 1.045 57 Y HN -0.014 nan 8.280 nan 0.000 0.538 58 L N -0.967 120.317 121.223 0.102 0.000 2.202 58 L HA -0.071 4.269 4.340 0.000 0.000 0.205 58 L C 1.969 178.765 176.870 -0.123 0.000 1.083 58 L CA 0.730 55.592 54.840 0.037 0.000 0.790 58 L CB -0.427 41.623 42.059 -0.014 0.000 0.942 58 L HN 0.138 nan 8.230 nan 0.000 0.452 59 I N 0.306 120.781 120.570 -0.158 0.000 2.335 59 I HA -0.183 3.987 4.170 0.000 0.000 0.251 59 I C -0.291 175.686 176.117 -0.233 0.000 1.129 59 I CA 1.448 62.577 61.300 -0.286 0.000 1.402 59 I CB -2.191 35.615 38.000 -0.323 0.000 1.069 59 I HN 0.192 nan 8.210 nan 0.000 0.424 60 P HA -0.169 nan 4.420 nan 0.000 0.215 60 P C 1.740 179.021 177.300 -0.032 0.000 1.157 60 P CA 1.305 64.403 63.100 -0.004 0.000 0.863 60 P CB 0.052 31.794 31.700 0.070 0.000 0.787 61 E N -0.094 120.102 120.200 -0.008 0.000 2.058 61 E HA -0.247 4.103 4.350 0.000 0.000 0.194 61 E C 1.941 178.484 176.600 -0.096 0.000 0.997 61 E CA 1.479 57.906 56.400 0.045 0.000 0.801 61 E CB -0.668 29.159 29.700 0.212 0.000 0.746 61 E HN 0.023 nan 8.360 nan 0.000 0.450 62 A N 0.867 123.382 122.820 -0.507 0.000 1.917 62 A HA -0.201 4.119 4.320 0.000 0.000 0.219 62 A C 2.223 179.653 177.584 -0.257 0.000 1.182 62 A CA 1.606 53.209 52.037 -0.722 0.000 0.633 62 A CB -0.710 17.586 19.000 -1.174 0.000 0.819 62 A HN 0.347 nan 8.150 nan 0.000 0.448 63 L N -1.205 119.894 121.223 -0.206 0.000 2.072 63 L HA -0.090 4.250 4.340 0.000 0.000 0.205 63 L C 3.112 179.956 176.870 -0.042 0.000 1.079 63 L CA 0.826 55.600 54.840 -0.109 0.000 0.752 63 L CB -0.568 41.436 42.059 -0.091 0.000 0.906 63 L HN 0.421 nan 8.230 nan 0.000 0.436 64 A N 0.008 122.815 122.820 -0.022 0.000 1.892 64 A HA -0.269 4.051 4.320 0.000 0.000 0.218 64 A C 2.093 179.693 177.584 0.026 0.000 1.188 64 A CA 1.698 53.745 52.037 0.016 0.000 0.631 64 A CB -0.562 18.462 19.000 0.040 0.000 0.822 64 A HN 0.540 nan 8.150 nan 0.000 0.447 65 Q N -1.299 118.524 119.800 0.039 0.000 2.482 65 Q HA 0.256 4.596 4.340 0.000 0.000 0.209 65 Q C 1.098 177.124 176.000 0.044 0.000 0.961 65 Q CA 0.329 56.170 55.803 0.063 0.000 0.945 65 Q CB -0.151 28.660 28.738 0.123 0.000 1.012 65 Q HN 0.922 nan 8.270 nan 0.000 0.515 66 G N 0.702 109.513 108.800 0.018 0.000 2.153 66 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 66 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 66 G C 0.227 175.134 174.900 0.012 0.000 0.994 66 G CA -0.011 45.094 45.100 0.009 0.000 0.698 66 G HN 0.445 nan 8.290 nan 0.000 0.521 67 C N 1.171 120.485 119.300 0.023 0.000 2.657 67 C HA 0.434 4.894 4.460 0.000 0.000 0.420 67 C C 1.495 176.487 174.990 0.003 0.000 1.323 67 C CA 0.472 59.514 59.018 0.040 0.000 1.894 67 C CB 0.927 28.732 27.740 0.109 0.000 2.681 67 C HN 0.646 nan 8.230 nan 0.000 0.613 68 D N -0.219 120.183 120.400 0.005 0.000 2.433 68 D HA 0.057 4.697 4.640 0.000 0.000 0.211 68 D C -0.019 176.274 176.300 -0.011 0.000 1.114 68 D CA 0.142 54.135 54.000 -0.013 0.000 0.837 68 D CB 0.151 40.943 40.800 -0.013 0.000 0.984 68 D HN 0.532 nan 8.370 nan 0.000 0.505 69 T N 0.690 115.248 114.554 0.007 0.000 2.952 69 T HA 0.451 4.801 4.350 0.000 0.000 0.305 69 T C -0.569 174.154 174.700 0.039 0.000 1.064 69 T CA -0.625 61.478 62.100 0.006 0.000 1.008 69 T CB 2.051 70.913 68.868 -0.010 0.000 1.078 69 T HN 0.001 nan 8.240 nan 0.000 0.459 70 L N 3.028 124.273 121.223 0.036 0.000 2.282 70 L HA 0.708 5.048 4.340 0.000 0.000 0.288 70 L C -0.676 176.227 176.870 0.055 0.000 1.033 70 L CA -0.945 53.944 54.840 0.082 0.000 0.807 70 L CB 1.455 43.554 42.059 0.066 0.000 1.209 70 L HN 0.345 nan 8.230 nan 0.000 0.423 71 V N 2.611 122.559 119.914 0.057 0.000 2.540 71 V HA 0.627 4.747 4.120 0.000 0.000 0.302 71 V C -0.145 176.040 176.094 0.151 0.000 1.035 71 V CA -0.207 62.093 62.300 0.001 0.000 0.873 71 V CB 1.800 33.506 31.823 -0.196 0.000 0.992 71 V HN 0.864 nan 8.190 nan 0.000 0.428 72 S N 3.803 119.651 115.700 0.248 0.000 2.880 72 S HA 0.863 5.333 4.470 0.000 0.000 0.308 72 S C -1.472 173.387 174.600 0.431 0.000 1.195 72 S CA -0.403 58.055 58.200 0.430 0.000 0.866 72 S CB 1.701 65.041 63.200 0.234 0.000 1.254 72 S HN 0.849 nan 8.310 nan 0.000 0.571 73 I N -0.699 120.022 120.570 0.253 0.000 3.021 73 I HA 0.733 4.903 4.170 0.000 0.000 0.305 73 I C -0.870 175.237 176.117 -0.016 0.000 1.434 73 I CA -0.054 61.329 61.300 0.139 0.000 0.969 73 I CB 1.523 39.633 38.000 0.182 0.000 1.328 73 I HN 0.998 nan 8.210 nan 0.000 0.486 74 G N 2.434 111.045 108.800 -0.315 0.000 2.322 74 G HA2 0.486 4.446 3.960 0.000 0.000 0.295 74 G HA3 0.486 4.446 3.960 0.000 0.000 0.295 74 G C -0.620 173.450 174.900 -1.383 0.000 1.369 74 G CA -0.220 44.363 45.100 -0.861 0.000 0.821 74 G HN 1.042 nan 8.290 nan 0.000 0.536 75 G N -1.037 106.847 108.800 -1.526 0.000 2.647 75 G HA2 0.397 4.357 3.960 0.000 0.000 0.271 75 G HA3 0.397 4.357 3.960 0.000 0.000 0.271 75 G C 1.241 175.921 174.900 -0.368 0.000 1.300 75 G CA -0.106 44.494 45.100 -0.834 0.000 0.997 75 G HN 0.495 nan 8.290 nan 0.000 0.533 76 I N -0.576 119.879 120.570 -0.191 0.000 2.226 76 I HA -0.095 4.075 4.170 0.000 0.000 0.245 76 I C 2.178 178.127 176.117 -0.279 0.000 1.100 76 I CA 1.357 62.526 61.300 -0.219 0.000 1.374 76 I CB -0.717 37.147 38.000 -0.225 0.000 1.057 76 I HN 0.301 nan 8.210 nan 0.000 0.413 77 Q N 0.709 120.343 119.800 -0.276 0.000 2.217 77 Q HA 0.136 4.476 4.340 0.000 0.000 0.226 77 Q C 0.486 176.500 176.000 0.022 0.000 0.875 77 Q CA -0.127 55.567 55.803 -0.182 0.000 0.974 77 Q CB 0.063 28.671 28.738 -0.217 0.000 1.079 77 Q HN 0.273 nan 8.270 nan 0.000 0.463 78 S N 1.115 116.821 115.700 0.009 0.000 2.544 78 S HA 0.021 4.491 4.470 0.000 0.000 0.290 78 S C 1.141 175.792 174.600 0.084 0.000 1.276 78 S CA -0.169 58.082 58.200 0.084 0.000 1.075 78 S CB 0.380 63.559 63.200 -0.035 0.000 0.849 78 S HN 0.276 nan 8.310 nan 0.000 0.494 79 N N 3.695 122.469 118.700 0.124 0.000 2.300 79 N HA -0.106 4.634 4.740 0.000 0.000 0.179 79 N C 1.739 177.275 175.510 0.043 0.000 1.016 79 N CA 1.107 54.199 53.050 0.071 0.000 0.876 79 N CB -0.452 38.053 38.487 0.030 0.000 0.979 79 N HN 0.853 nan 8.380 nan 0.000 0.432 80 Q N 1.428 121.252 119.800 0.040 0.000 2.045 80 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 80 Q C 1.915 177.940 176.000 0.040 0.000 0.991 80 Q CA 2.903 58.729 55.803 0.038 0.000 0.851 80 Q CB -0.680 28.090 28.738 0.054 0.000 0.911 80 Q HN 0.454 nan 8.270 nan 0.000 0.418 81 T N -1.438 113.134 114.554 0.032 0.000 2.788 81 T HA -0.176 4.174 4.350 0.000 0.000 0.268 81 T C 1.887 176.602 174.700 0.026 0.000 1.044 81 T CA 1.182 63.299 62.100 0.028 0.000 1.139 81 T CB -0.467 68.401 68.868 0.001 0.000 0.867 81 T HN 0.318 nan 8.240 nan 0.000 0.454 82 R N 1.416 121.932 120.500 0.027 0.000 2.081 82 R HA -0.116 4.224 4.340 0.000 0.000 0.235 82 R C 2.510 178.828 176.300 0.030 0.000 1.131 82 R CA 1.847 57.967 56.100 0.032 0.000 0.960 82 R CB -0.411 29.920 30.300 0.052 0.000 0.856 82 R HN 0.621 nan 8.270 nan 0.000 0.436 83 Q N -0.274 119.546 119.800 0.033 0.000 2.167 83 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 83 Q C 2.165 178.174 176.000 0.015 0.000 0.970 83 Q CA 1.328 57.144 55.803 0.022 0.000 0.855 83 Q CB 0.105 28.858 28.738 0.025 0.000 0.911 83 Q HN 0.172 nan 8.270 nan 0.000 0.438 84 V N 0.987 120.917 119.914 0.027 0.000 2.358 84 V HA -0.250 3.870 4.120 0.000 0.000 0.246 84 V C 2.274 178.380 176.094 0.020 0.000 1.047 84 V CA 1.754 64.073 62.300 0.030 0.000 1.035 84 V CB -0.873 30.982 31.823 0.054 0.000 0.658 84 V HN 0.387 nan 8.190 nan 0.000 0.452 85 A N 0.014 122.846 122.820 0.019 0.000 1.902 85 A HA -0.131 4.189 4.320 0.000 0.000 0.217 85 A C 2.407 179.994 177.584 0.006 0.000 1.181 85 A CA 2.195 54.239 52.037 0.012 0.000 0.623 85 A CB -0.729 18.277 19.000 0.010 0.000 0.818 85 A HN 0.558 nan 8.150 nan 0.000 0.443 86 A N -0.650 122.171 122.820 0.002 0.000 1.855 86 A HA 0.042 4.362 4.320 0.000 0.000 0.215 86 A C 2.215 179.806 177.584 0.011 0.000 1.191 86 A CA 1.647 53.680 52.037 -0.006 0.000 0.613 86 A CB -1.021 17.960 19.000 -0.030 0.000 0.829 86 A HN 0.396 nan 8.150 nan 0.000 0.442 87 V N 0.145 120.059 119.914 -0.000 0.000 2.332 87 V HA -0.298 3.822 4.120 0.000 0.000 0.248 87 V C 3.050 179.150 176.094 0.011 0.000 1.055 87 V CA 2.052 64.356 62.300 0.007 0.000 1.038 87 V CB -1.319 30.491 31.823 -0.022 0.000 0.651 87 V HN 0.627 nan 8.190 nan 0.000 0.450 88 A N 0.048 122.865 122.820 -0.005 0.000 1.858 88 A HA -0.150 4.170 4.320 0.000 0.000 0.216 88 A C 2.464 180.039 177.584 -0.016 0.000 1.190 88 A CA 2.259 54.284 52.037 -0.021 0.000 0.617 88 A CB -0.957 18.038 19.000 -0.009 0.000 0.827 88 A HN 0.591 nan 8.150 nan 0.000 0.443 89 A N -0.951 121.872 122.820 0.006 0.000 1.908 89 A HA -0.230 4.090 4.320 0.000 0.000 0.218 89 A C 2.040 179.636 177.584 0.021 0.000 1.181 89 A CA 2.289 54.330 52.037 0.008 0.000 0.627 89 A CB -0.918 18.091 19.000 0.014 0.000 0.818 89 A HN 0.820 nan 8.150 nan 0.000 0.445 90 H N -0.434 118.609 119.070 -0.045 0.000 2.423 90 H HA 0.108 4.664 4.556 0.000 0.000 0.297 90 H C 1.237 176.541 175.328 -0.040 0.000 1.075 90 H CA 1.523 57.550 56.048 -0.035 0.000 1.342 90 H CB -0.192 29.550 29.762 -0.034 0.000 1.395 90 H HN 0.363 nan 8.280 nan 0.000 0.530 91 L N -0.251 120.881 121.223 -0.153 0.000 2.629 91 L HA 0.229 4.569 4.340 0.000 0.000 0.230 91 L C 1.375 178.149 176.870 -0.159 0.000 1.151 91 L CA 0.322 55.025 54.840 -0.227 0.000 0.924 91 L CB 0.053 41.967 42.059 -0.241 0.000 1.137 91 L HN 0.591 nan 8.230 nan 0.000 0.457 92 G N 0.492 109.220 108.800 -0.121 0.000 2.225 92 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 92 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 92 G C 0.173 175.034 174.900 -0.065 0.000 1.024 92 G CA 0.401 45.452 45.100 -0.082 0.000 0.784 92 G HN 0.337 nan 8.290 nan 0.000 0.507 93 M N -0.851 118.711 119.600 -0.063 0.000 2.598 93 M HA 0.471 4.951 4.480 0.000 0.000 0.317 93 M C 0.776 177.058 176.300 -0.030 0.000 1.201 93 M CA -0.715 54.556 55.300 -0.048 0.000 0.971 93 M CB 1.589 34.154 32.600 -0.058 0.000 1.657 93 M HN 0.044 nan 8.290 nan 0.000 0.470 94 K N 0.191 120.577 120.400 -0.023 0.000 2.102 94 K HA 0.508 4.828 4.320 0.000 0.000 0.244 94 K C -0.952 175.642 176.600 -0.010 0.000 1.021 94 K CA -0.490 55.787 56.287 -0.016 0.000 0.913 94 K CB 1.279 33.769 32.500 -0.017 0.000 1.062 94 K HN 0.683 nan 8.250 nan 0.000 0.485 95 C N 1.234 120.529 119.300 -0.008 0.000 2.701 95 C HA 0.513 4.973 4.460 0.000 0.000 0.336 95 C C -1.459 173.529 174.990 -0.003 0.000 1.123 95 C CA -0.515 58.504 59.018 0.000 0.000 1.326 95 C CB 0.647 28.391 27.740 0.006 0.000 1.833 95 C HN 0.473 nan 8.230 nan 0.000 0.473 96 V N 6.831 126.742 119.914 -0.005 0.000 2.540 96 V HA 0.604 4.724 4.120 0.000 0.000 0.302 96 V C -0.458 175.645 176.094 0.014 0.000 1.035 96 V CA -0.361 61.932 62.300 -0.011 0.000 0.873 96 V CB 1.715 33.512 31.823 -0.044 0.000 0.992 96 V HN 0.801 nan 8.190 nan 0.000 0.428 97 L N 4.802 126.039 121.223 0.025 0.000 2.365 97 L HA 0.694 5.034 4.340 0.000 0.000 0.273 97 L C -0.799 176.104 176.870 0.054 0.000 1.000 97 L CA -0.917 53.954 54.840 0.051 0.000 0.819 97 L CB 2.297 44.372 42.059 0.027 0.000 1.284 97 L HN 0.317 nan 8.230 nan 0.000 0.418 98 V N 2.924 122.900 119.914 0.103 0.000 2.334 98 V HA 0.339 4.459 4.120 0.000 0.000 0.281 98 V C -0.353 175.748 176.094 0.010 0.000 1.016 98 V CA -0.631 61.728 62.300 0.098 0.000 0.832 98 V CB 1.392 33.351 31.823 0.228 0.000 0.999 98 V HN 0.674 nan 8.190 nan 0.000 0.439 99 Q N 4.480 124.253 119.800 -0.045 0.000 2.322 99 Q HA 0.588 4.928 4.340 0.000 0.000 0.265 99 Q C -0.687 175.230 176.000 -0.140 0.000 0.985 99 Q CA -0.407 55.301 55.803 -0.159 0.000 0.849 99 Q CB 2.802 31.460 28.738 -0.133 0.000 1.274 99 Q HN 0.732 nan 8.270 nan 0.000 0.449 100 E N 1.267 121.294 120.200 -0.289 0.000 2.299 100 E HA 0.340 4.690 4.350 0.000 0.000 0.260 100 E C -0.422 176.116 176.600 -0.103 0.000 0.944 100 E CA -0.986 55.351 56.400 -0.106 0.000 0.815 100 E CB 1.201 30.971 29.700 0.116 0.000 1.252 100 E HN 0.329 nan 8.360 nan 0.000 0.418 101 N N 1.274 120.055 118.700 0.135 0.000 2.807 101 N HA 0.031 4.771 4.740 0.000 0.000 0.259 101 N C -0.409 175.354 175.510 0.422 0.000 1.149 101 N CA 0.020 53.203 53.050 0.222 0.000 1.042 101 N CB 0.176 38.774 38.487 0.185 0.000 1.367 101 N HN 0.450 nan 8.380 nan 0.000 0.516 102 W N 1.113 122.539 121.300 0.210 0.000 3.139 102 W HA 0.154 4.814 4.660 0.000 0.000 0.260 102 W C 0.275 176.969 176.519 0.292 0.000 1.312 102 W CA -0.062 57.430 57.345 0.245 0.000 1.606 102 W CB -0.028 29.620 29.460 0.313 0.000 1.118 102 W HN -0.004 nan 8.180 nan 0.000 0.675 103 V N 1.643 121.827 119.914 0.449 0.000 2.604 103 V HA 0.241 4.361 4.120 0.000 0.000 0.305 103 V C 0.190 176.394 176.094 0.182 0.000 1.043 103 V CA -1.118 61.350 62.300 0.281 0.000 0.888 103 V CB 1.759 33.706 31.823 0.208 0.000 0.995 103 V HN -0.160 nan 8.190 nan 0.000 0.429 104 N N 3.405 122.186 118.700 0.135 0.000 3.103 104 N HA 0.160 4.900 4.740 0.000 0.000 0.305 104 N C -1.143 174.418 175.510 0.085 0.000 1.232 104 N CA 0.261 53.363 53.050 0.087 0.000 1.190 104 N CB -0.246 38.283 38.487 0.070 0.000 1.461 104 N HN 0.702 nan 8.380 nan 0.000 0.538 105 Y N 0.408 120.607 120.300 -0.168 0.000 2.442 105 Y HA 0.324 4.874 4.550 0.000 0.000 0.344 105 Y C -0.654 175.018 175.900 -0.380 0.000 0.976 105 Y CA -1.391 56.518 58.100 -0.318 0.000 1.040 105 Y CB 1.392 39.525 38.460 -0.546 0.000 1.228 105 Y HN 0.113 nan 8.280 nan 0.000 0.451 106 S N 3.504 118.788 115.700 -0.693 0.000 2.733 106 S HA 0.528 4.998 4.470 0.000 0.000 0.307 106 S C -1.547 172.686 174.600 -0.612 0.000 1.127 106 S CA -0.693 57.223 58.200 -0.474 0.000 1.097 106 S CB 1.257 64.288 63.200 -0.280 0.000 1.003 106 S HN 0.681 nan 8.310 nan 0.000 0.477 107 D N 2.181 122.310 120.400 -0.452 0.000 2.787 107 D HA 0.675 5.315 4.640 0.000 0.000 0.246 107 D C 1.092 177.347 176.300 -0.076 0.000 1.150 107 D CA -0.379 53.444 54.000 -0.295 0.000 0.864 107 D CB 1.798 42.496 40.800 -0.169 0.000 1.481 107 D HN 0.499 nan 8.370 nan 0.000 0.509 108 A N 2.480 125.264 122.820 -0.061 0.000 1.971 108 A HA -0.182 4.138 4.320 0.000 0.000 0.222 108 A C 1.697 179.302 177.584 0.035 0.000 1.182 108 A CA 2.446 54.475 52.037 -0.013 0.000 0.649 108 A CB -0.717 18.276 19.000 -0.011 0.000 0.818 108 A HN 0.994 nan 8.150 nan 0.000 0.458 109 V N -5.419 114.537 119.914 0.070 0.000 3.276 109 V HA 0.258 4.378 4.120 0.000 0.000 0.319 109 V C 1.537 177.700 176.094 0.116 0.000 1.427 109 V CA 0.249 62.597 62.300 0.081 0.000 1.102 109 V CB -1.167 30.698 31.823 0.071 0.000 1.020 109 V HN 0.363 nan 8.190 nan 0.000 0.456 110 Y N 4.083 124.378 120.300 -0.009 0.000 2.139 110 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 110 Y C 2.006 177.904 175.900 -0.003 0.000 1.179 110 Y CA 2.454 60.546 58.100 -0.012 0.000 1.161 110 Y CB -0.006 38.452 38.460 -0.004 0.000 0.970 110 Y HN 0.673 nan 8.280 nan 0.000 0.511 111 D N -1.470 118.953 120.400 0.038 0.000 2.336 111 D HA 0.029 4.669 4.640 0.000 0.000 0.228 111 D C 0.901 177.185 176.300 -0.026 0.000 1.120 111 D CA 0.179 54.156 54.000 -0.038 0.000 0.839 111 D CB -0.219 40.587 40.800 0.010 0.000 0.932 111 D HN 0.357 nan 8.370 nan 0.000 0.509 112 R N 0.123 120.617 120.500 -0.009 0.000 2.541 112 R HA 0.227 4.567 4.340 0.000 0.000 0.332 112 R C 0.363 176.669 176.300 0.010 0.000 0.951 112 R CA 0.003 56.105 56.100 0.004 0.000 1.136 112 R CB 1.385 31.696 30.300 0.019 0.000 1.449 112 R HN 0.180 nan 8.270 nan 0.000 0.531 113 V N -3.646 116.269 119.914 0.003 0.000 3.164 113 V HA 0.893 5.013 4.120 0.000 0.000 0.313 113 V C 0.848 176.947 176.094 0.008 0.000 1.188 113 V CA -0.191 62.121 62.300 0.021 0.000 1.058 113 V CB 1.118 32.968 31.823 0.045 0.000 1.110 113 V HN 0.300 nan 8.190 nan 0.000 0.453 114 G N 1.118 109.940 108.800 0.037 0.000 2.611 114 G HA2 -0.345 3.615 3.960 0.000 0.000 0.301 114 G HA3 -0.345 3.615 3.960 0.000 0.000 0.301 114 G C 0.690 175.617 174.900 0.045 0.000 1.233 114 G CA 0.976 46.102 45.100 0.043 0.000 0.993 114 G HN 1.051 nan 8.290 nan 0.000 0.553 115 N N 0.039 118.757 118.700 0.030 0.000 2.069 115 N HA -0.093 4.647 4.740 0.000 0.000 0.191 115 N C 2.411 177.926 175.510 0.009 0.000 1.031 115 N CA 1.702 54.774 53.050 0.036 0.000 0.852 115 N CB -0.260 38.245 38.487 0.030 0.000 1.018 115 N HN 0.552 nan 8.380 nan 0.000 0.423 116 I N 1.364 121.914 120.570 -0.034 0.000 2.315 116 I HA -0.288 3.882 4.170 0.000 0.000 0.248 116 I C 2.639 178.747 176.117 -0.016 0.000 1.117 116 I CA 1.066 62.342 61.300 -0.041 0.000 1.404 116 I CB -0.051 37.899 38.000 -0.083 0.000 1.071 116 I HN 0.211 nan 8.210 nan 0.000 0.419 117 Q N 0.494 120.291 119.800 -0.005 0.000 2.084 117 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 117 Q C 2.286 178.297 176.000 0.018 0.000 0.978 117 Q CA 1.961 57.770 55.803 0.010 0.000 0.844 117 Q CB -0.096 28.656 28.738 0.022 0.000 0.898 117 Q HN 0.505 nan 8.270 nan 0.000 0.426 118 M N -0.157 119.461 119.600 0.031 0.000 2.086 118 M HA -0.162 4.318 4.480 0.000 0.000 0.261 118 M C 2.392 178.700 176.300 0.014 0.000 1.067 118 M CA 1.514 56.833 55.300 0.030 0.000 1.116 118 M CB -0.122 32.511 32.600 0.056 0.000 1.348 118 M HN 0.163 nan 8.290 nan 0.000 0.407 119 S N 0.192 115.900 115.700 0.012 0.000 2.365 119 S HA -0.149 4.321 4.470 0.000 0.000 0.225 119 S C 1.849 176.450 174.600 0.002 0.000 1.039 119 S CA 1.271 59.474 58.200 0.005 0.000 1.033 119 S CB -0.387 62.813 63.200 0.001 0.000 0.887 119 S HN 0.425 nan 8.310 nan 0.000 0.447 120 R N 0.428 120.928 120.500 0.001 0.000 2.081 120 R HA 0.032 4.372 4.340 0.000 0.000 0.235 120 R C 2.271 178.571 176.300 0.001 0.000 1.131 120 R CA 1.257 57.357 56.100 0.000 0.000 0.960 120 R CB -0.562 29.738 30.300 0.000 0.000 0.856 120 R HN 0.408 nan 8.270 nan 0.000 0.436 121 I N 1.127 121.699 120.570 0.003 0.000 2.226 121 I HA -0.269 3.901 4.170 0.000 0.000 0.245 121 I C 1.910 178.026 176.117 -0.002 0.000 1.100 121 I CA 1.243 62.544 61.300 0.002 0.000 1.374 121 I CB -0.192 37.810 38.000 0.003 0.000 1.057 121 I HN 0.121 nan 8.210 nan 0.000 0.413 122 L N 0.634 121.855 121.223 -0.003 0.000 2.633 122 L HA 0.003 4.343 4.340 0.000 0.000 0.235 122 L C 1.605 178.473 176.870 -0.003 0.000 1.163 122 L CA 0.770 55.608 54.840 -0.004 0.000 0.859 122 L CB -0.711 41.345 42.059 -0.005 0.000 0.973 122 L HN 0.536 nan 8.230 nan 0.000 0.451 123 G N -0.706 108.093 108.800 -0.002 0.000 2.157 123 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 123 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 123 G C 0.414 175.312 174.900 -0.003 0.000 0.979 123 G CA -0.029 45.069 45.100 -0.003 0.000 0.650 123 G HN 0.540 nan 8.290 nan 0.000 0.529 124 A N -0.166 122.653 122.820 -0.002 0.000 2.386 124 A HA 0.533 4.853 4.320 0.000 0.000 0.248 124 A C 0.291 177.874 177.584 -0.002 0.000 1.082 124 A CA 0.654 52.690 52.037 -0.001 0.000 0.789 124 A CB 0.412 19.414 19.000 0.003 0.000 1.025 124 A HN 0.551 nan 8.150 nan 0.000 0.490 125 D N 1.101 121.499 120.400 -0.003 0.000 2.347 125 D HA 0.378 5.018 4.640 0.000 0.000 0.235 125 D C -0.843 175.456 176.300 -0.001 0.000 1.149 125 D CA 0.061 54.058 54.000 -0.004 0.000 0.850 125 D CB 0.674 41.470 40.800 -0.008 0.000 1.061 125 D HN 0.100 nan 8.370 nan 0.000 0.487 126 V N 6.226 126.139 119.914 -0.002 0.000 2.304 126 V HA 0.317 4.437 4.120 0.000 0.000 0.269 126 V C 0.518 176.611 176.094 -0.001 0.000 1.036 126 V CA -0.592 61.706 62.300 -0.004 0.000 0.840 126 V CB 0.495 32.312 31.823 -0.009 0.000 1.036 126 V HN 0.407 nan 8.190 nan 0.000 0.466 127 R N 5.459 125.962 120.500 0.004 0.000 2.207 127 R HA 0.547 4.887 4.340 0.000 0.000 0.334 127 R C -0.925 175.382 176.300 0.012 0.000 1.013 127 R CA -0.473 55.633 56.100 0.011 0.000 0.858 127 R CB 1.182 31.494 30.300 0.019 0.000 1.094 127 R HN 0.574 nan 8.270 nan 0.000 0.457 128 L N 4.889 126.119 121.223 0.011 0.000 2.255 128 L HA 0.224 4.564 4.340 0.000 0.000 0.289 128 L C 0.789 177.676 176.870 0.029 0.000 1.046 128 L CA -0.924 53.923 54.840 0.012 0.000 0.816 128 L CB 1.303 43.368 42.059 0.010 0.000 1.197 128 L HN 0.443 nan 8.230 nan 0.000 0.427 129 V N 2.376 122.315 119.914 0.040 0.000 3.393 129 V HA -0.024 4.096 4.120 0.000 0.000 0.296 129 V C -1.264 174.860 176.094 0.051 0.000 1.204 129 V CA -0.812 61.522 62.300 0.057 0.000 1.323 129 V CB -0.526 31.345 31.823 0.081 0.000 1.017 129 V HN 0.631 nan 8.190 nan 0.000 0.511 130 P HA -0.191 nan 4.420 nan 0.000 0.222 130 P C 0.481 177.806 177.300 0.042 0.000 0.846 130 P CA 1.730 64.856 63.100 0.043 0.000 1.068 130 P CB -0.391 31.335 31.700 0.045 0.000 0.669 140 S N 2.685 118.474 115.700 0.149 0.000 2.370 140 S HA -0.150 4.320 4.470 0.000 0.000 0.226 140 S C 1.436 176.159 174.600 0.205 0.000 1.033 140 S CA 1.355 59.647 58.200 0.153 0.000 1.011 140 S CB -0.104 63.194 63.200 0.163 0.000 0.852 140 S HN 0.697 nan 8.310 nan 0.000 0.457 141 W N 2.111 123.436 121.300 0.043 0.000 2.332 141 W HA -0.210 4.450 4.660 0.000 0.000 0.321 141 W C 1.970 178.504 176.519 0.025 0.000 1.219 141 W CA 1.756 59.124 57.345 0.038 0.000 1.277 141 W CB -0.274 29.213 29.460 0.045 0.000 1.161 141 W HN 0.281 nan 8.180 nan 0.000 0.476 142 E N 0.736 120.992 120.200 0.093 0.000 2.106 142 E HA -0.197 4.153 4.350 0.000 0.000 0.192 142 E C 1.622 178.175 176.600 -0.079 0.000 0.984 142 E CA 1.700 58.068 56.400 -0.053 0.000 0.806 142 E CB -0.619 29.110 29.700 0.048 0.000 0.750 142 E HN 0.145 nan 8.360 nan 0.000 0.458 143 D N -0.036 120.351 120.400 -0.021 0.000 2.092 143 D HA -0.189 4.451 4.640 0.000 0.000 0.193 143 D C 1.824 178.078 176.300 -0.077 0.000 0.994 143 D CA 1.607 55.590 54.000 -0.029 0.000 0.828 143 D CB -0.472 40.330 40.800 0.003 0.000 0.963 143 D HN 0.205 nan 8.370 nan 0.000 0.450 144 A N 0.926 123.684 122.820 -0.104 0.000 1.869 144 A HA -0.223 4.097 4.320 0.000 0.000 0.218 144 A C 2.499 179.951 177.584 -0.219 0.000 1.203 144 A CA 1.714 53.657 52.037 -0.157 0.000 0.638 144 A CB -1.100 17.782 19.000 -0.195 0.000 0.831 144 A HN 0.276 nan 8.150 nan 0.000 0.450 145 L N -1.160 119.856 121.223 -0.344 0.000 2.042 145 L HA -0.230 4.110 4.340 0.000 0.000 0.210 145 L C 2.693 179.460 176.870 -0.171 0.000 1.076 145 L CA 1.865 56.519 54.840 -0.310 0.000 0.749 145 L CB -0.598 41.227 42.059 -0.390 0.000 0.893 145 L HN 0.491 nan 8.230 nan 0.000 0.432 146 E N 0.561 120.681 120.200 -0.135 0.000 2.028 146 E HA -0.198 4.152 4.350 0.000 0.000 0.191 146 E C 2.304 178.865 176.600 -0.065 0.000 0.988 146 E CA 1.690 58.041 56.400 -0.081 0.000 0.799 146 E CB -0.225 29.441 29.700 -0.057 0.000 0.755 146 E HN 0.449 nan 8.360 nan 0.000 0.447 147 S N -0.512 115.149 115.700 -0.064 0.000 2.392 147 S HA -0.209 4.261 4.470 0.000 0.000 0.232 147 S C 2.099 176.671 174.600 -0.048 0.000 1.041 147 S CA 1.560 59.732 58.200 -0.047 0.000 1.026 147 S CB -0.909 62.265 63.200 -0.043 0.000 0.845 147 S HN 0.127 nan 8.310 nan 0.000 0.465 148 V N 2.509 122.384 119.914 -0.064 0.000 2.244 148 V HA -0.158 3.962 4.120 0.000 0.000 0.244 148 V C 2.974 179.042 176.094 -0.043 0.000 1.042 148 V CA 2.181 64.448 62.300 -0.055 0.000 1.006 148 V CB -0.876 30.904 31.823 -0.071 0.000 0.641 148 V HN 0.460 nan 8.190 nan 0.000 0.446 149 R N 0.385 120.856 120.500 -0.048 0.000 2.096 149 R HA -0.194 4.147 4.340 0.000 0.000 0.240 149 R C 2.467 178.751 176.300 -0.027 0.000 1.139 149 R CA 1.632 57.711 56.100 -0.035 0.000 0.952 149 R CB -0.839 29.438 30.300 -0.037 0.000 0.854 149 R HN 0.537 nan 8.270 nan 0.000 0.436 150 A N 1.389 124.191 122.820 -0.029 0.000 1.917 150 A HA -0.170 4.150 4.320 0.000 0.000 0.219 150 A C 2.153 179.726 177.584 -0.019 0.000 1.182 150 A CA 1.898 53.922 52.037 -0.022 0.000 0.633 150 A CB -0.607 18.380 19.000 -0.023 0.000 0.819 150 A HN 0.435 nan 8.150 nan 0.000 0.448 151 A N -1.576 121.231 122.820 -0.021 0.000 2.291 151 A HA 0.428 4.748 4.320 0.000 0.000 0.220 151 A C 1.689 179.264 177.584 -0.016 0.000 1.262 151 A CA 1.054 53.080 52.037 -0.018 0.000 0.867 151 A CB -1.321 17.667 19.000 -0.019 0.000 0.888 151 A HN 1.974 nan 8.150 nan 0.000 0.487 152 G N -1.592 107.199 108.800 -0.016 0.000 2.168 152 G HA2 -0.100 3.860 3.960 0.000 0.000 0.257 152 G HA3 -0.100 3.860 3.960 0.000 0.000 0.257 152 G C 0.698 175.590 174.900 -0.013 0.000 0.997 152 G CA 0.558 45.651 45.100 -0.013 0.000 0.708 152 G HN 1.355 nan 8.290 nan 0.000 0.520 153 G N -0.967 107.823 108.800 -0.017 0.000 2.535 153 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 153 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 153 G C -0.272 174.620 174.900 -0.013 0.000 1.237 153 G CA -0.144 44.947 45.100 -0.015 0.000 0.986 153 G HN 0.538 nan 8.290 nan 0.000 0.494 154 K N 1.056 121.453 120.400 -0.005 0.000 2.535 154 K HA 0.401 4.721 4.320 0.000 0.000 0.253 154 K C -2.678 173.933 176.600 0.017 0.000 0.953 154 K CA -1.864 54.426 56.287 0.006 0.000 0.863 154 K CB 2.675 35.187 32.500 0.019 0.000 1.111 154 K HN 0.264 nan 8.250 nan 0.000 0.431 155 P HA 0.074 nan 4.420 nan 0.000 0.286 155 P C -1.559 175.784 177.300 0.071 0.000 1.261 155 P CA -0.422 62.680 63.100 0.004 0.000 0.821 155 P CB 0.709 32.359 31.700 -0.083 0.000 1.013 156 Y N 2.519 122.810 120.300 -0.016 0.000 2.356 156 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 156 Y C -0.349 175.585 175.900 0.056 0.000 0.958 156 Y CA -0.829 57.289 58.100 0.031 0.000 1.196 156 Y CB 0.861 39.340 38.460 0.032 0.000 1.137 156 Y HN 0.496 nan 8.280 nan 0.000 0.485 157 A N 7.775 130.425 122.820 -0.284 0.000 2.404 157 A HA 0.514 4.834 4.320 0.000 0.000 0.273 157 A C -0.659 176.951 177.584 0.043 0.000 1.144 157 A CA -0.302 51.712 52.037 -0.040 0.000 0.806 157 A CB -0.413 18.648 19.000 0.102 0.000 1.080 157 A HN 0.782 nan 8.150 nan 0.000 0.509 158 I N 5.850 126.590 120.570 0.284 0.000 2.382 158 I HA 0.287 4.457 4.170 0.000 0.000 0.285 158 I C -1.986 174.296 176.117 0.276 0.000 1.007 158 I CA -2.158 59.280 61.300 0.230 0.000 1.142 158 I CB 1.996 40.118 38.000 0.203 0.000 1.289 158 I HN 0.526 nan 8.210 nan 0.000 0.453 159 P HA 0.072 nan 4.420 nan 0.000 0.273 159 P C -0.161 177.120 177.300 -0.032 0.000 1.250 159 P CA -0.303 62.757 63.100 -0.067 0.000 0.793 159 P CB 0.671 32.348 31.700 -0.038 0.000 1.011 160 A N 0.649 123.423 122.820 -0.076 0.000 2.603 160 A HA 0.268 4.588 4.320 0.000 0.000 0.235 160 A C 1.689 179.302 177.584 0.048 0.000 1.035 160 A CA 0.877 52.947 52.037 0.055 0.000 0.755 160 A CB -1.748 17.313 19.000 0.100 0.000 0.954 160 A HN 0.901 nan 8.150 nan 0.000 0.511 161 G N 0.744 109.589 108.800 0.075 0.000 2.256 161 G HA2 -0.292 3.668 3.960 0.000 0.000 0.279 161 G HA3 -0.292 3.668 3.960 0.000 0.000 0.279 161 G C 1.046 175.959 174.900 0.021 0.000 0.998 161 G CA 0.978 46.101 45.100 0.037 0.000 0.720 161 G HN 2.115 nan 8.290 nan 0.000 0.521 162 C N -2.120 117.198 119.300 0.030 0.000 4.663 162 C HA -0.270 4.190 4.460 0.000 0.000 0.272 162 C C 2.725 177.731 174.990 0.026 0.000 1.566 162 C CA 1.366 60.394 59.018 0.016 0.000 1.735 162 C CB -2.332 25.416 27.740 0.013 0.000 1.857 162 C HN 0.778 nan 8.230 nan 0.000 0.674 163 S N -0.078 115.633 115.700 0.018 0.000 2.335 163 S HA -0.135 4.335 4.470 0.000 0.000 0.216 163 S C 0.897 175.517 174.600 0.033 0.000 1.032 163 S CA 1.444 59.651 58.200 0.011 0.000 1.000 163 S CB -0.150 63.038 63.200 -0.021 0.000 0.928 163 S HN 0.726 nan 8.310 nan 0.000 0.434 164 D N 1.745 122.157 120.400 0.021 0.000 2.671 164 D HA 0.059 4.699 4.640 0.000 0.000 0.228 164 D C -0.386 175.964 176.300 0.085 0.000 1.102 164 D CA 0.324 54.335 54.000 0.019 0.000 1.044 164 D CB -0.603 40.179 40.800 -0.029 0.000 1.113 164 D HN 0.349 nan 8.370 nan 0.000 0.480 165 H N 0.688 119.748 119.070 -0.016 0.000 3.012 165 H HA 0.240 4.796 4.556 0.000 0.000 0.367 165 H C -2.158 173.167 175.328 -0.005 0.000 1.211 165 H CA -1.343 54.704 56.048 -0.002 0.000 1.139 165 H CB 2.305 32.082 29.762 0.024 0.000 1.838 165 H HN -0.090 nan 8.280 nan 0.000 0.550 166 P HA -0.041 nan 4.420 nan 0.000 0.216 166 P C 1.394 178.743 177.300 0.081 0.000 1.150 166 P CA 1.158 64.249 63.100 -0.016 0.000 0.837 166 P CB 0.373 32.016 31.700 -0.095 0.000 0.786 167 L N -2.289 119.133 121.223 0.331 0.000 2.477 167 L HA 0.174 4.514 4.340 0.000 0.000 0.220 167 L C 2.419 179.320 176.870 0.050 0.000 1.106 167 L CA 0.701 55.617 54.840 0.127 0.000 0.851 167 L CB -1.285 40.898 42.059 0.207 0.000 0.994 167 L HN -0.003 nan 8.230 nan 0.000 0.462 168 G N 0.526 109.395 108.800 0.114 0.000 2.568 168 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 168 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 168 G C 1.424 176.338 174.900 0.024 0.000 1.104 168 G CA 0.857 45.986 45.100 0.048 0.000 0.738 168 G HN 0.508 nan 8.290 nan 0.000 0.574 169 G N -0.047 108.740 108.800 -0.022 0.000 2.796 169 G HA2 0.178 4.138 3.960 0.000 0.000 0.210 169 G HA3 0.178 4.138 3.960 0.000 0.000 0.210 169 G C 1.611 176.454 174.900 -0.094 0.000 1.146 169 G CA 0.051 45.132 45.100 -0.032 0.000 0.779 169 G HN 0.397 nan 8.290 nan 0.000 0.535 170 L N 1.071 122.152 121.223 -0.237 0.000 1.955 170 L HA -0.032 4.308 4.340 0.000 0.000 0.213 170 L C 3.160 179.739 176.870 -0.486 0.000 1.072 170 L CA 1.420 55.947 54.840 -0.522 0.000 0.755 170 L CB -1.174 40.304 42.059 -0.967 0.000 0.888 170 L HN 0.274 nan 8.230 nan 0.000 0.432 171 G N 0.355 108.982 108.800 -0.288 0.000 2.703 171 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 171 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 171 G C 1.241 176.000 174.900 -0.235 0.000 1.183 171 G CA 1.338 46.401 45.100 -0.063 0.000 0.775 171 G HN 0.273 nan 8.290 nan 0.000 0.615 172 F N 0.272 120.203 119.950 -0.031 0.000 2.802 172 F HA 0.188 4.715 4.527 0.000 0.000 0.300 172 F C 2.401 178.213 175.800 0.021 0.000 1.168 172 F CA -0.195 57.809 58.000 0.006 0.000 1.433 172 F CB 0.259 39.194 39.000 -0.108 0.000 1.115 172 F HN -0.013 nan 8.300 nan 0.000 0.582 173 V N -0.520 119.382 119.914 -0.019 0.000 2.346 173 V HA -0.146 3.974 4.120 0.000 0.000 0.244 173 V C 2.623 178.675 176.094 -0.070 0.000 1.037 173 V CA 1.969 64.237 62.300 -0.052 0.000 1.029 173 V CB -1.185 30.569 31.823 -0.114 0.000 0.663 173 V HN 0.393 nan 8.190 nan 0.000 0.454 174 G N -0.927 107.823 108.800 -0.084 0.000 2.498 174 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 174 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 174 G C 1.488 176.349 174.900 -0.065 0.000 1.119 174 G CA 0.757 45.826 45.100 -0.051 0.000 0.766 174 G HN 0.505 nan 8.290 nan 0.000 0.552 175 F N 2.342 122.151 119.950 -0.235 0.000 2.102 175 F HA 0.054 4.581 4.527 0.000 0.000 0.298 175 F C 2.695 178.392 175.800 -0.172 0.000 1.105 175 F CA 1.525 59.400 58.000 -0.210 0.000 1.239 175 F CB -0.288 38.600 39.000 -0.187 0.000 0.991 175 F HN 0.191 nan 8.300 nan 0.000 0.474 176 A N -0.125 122.634 122.820 -0.103 0.000 1.972 176 A HA -0.250 4.070 4.320 0.000 0.000 0.219 176 A C 2.199 179.501 177.584 -0.471 0.000 1.169 176 A CA 1.799 53.413 52.037 -0.704 0.000 0.635 176 A CB -1.054 17.271 19.000 -1.125 0.000 0.810 176 A HN 0.638 nan 8.150 nan 0.000 0.446 177 E N -0.460 119.576 120.200 -0.274 0.000 2.204 177 E HA -0.188 4.162 4.350 0.000 0.000 0.194 177 E C 1.895 178.403 176.600 -0.155 0.000 0.989 177 E CA 1.149 57.446 56.400 -0.172 0.000 0.824 177 E CB -0.074 29.563 29.700 -0.105 0.000 0.756 177 E HN 0.759 nan 8.360 nan 0.000 0.477 178 E N -0.443 119.635 120.200 -0.203 0.000 2.051 178 E HA -0.106 4.244 4.350 0.000 0.000 0.189 178 E C 2.097 178.582 176.600 -0.190 0.000 0.979 178 E CA 0.887 57.172 56.400 -0.191 0.000 0.803 178 E CB 0.277 29.830 29.700 -0.244 0.000 0.761 178 E HN 0.118 nan 8.360 nan 0.000 0.451 179 V N 1.374 121.129 119.914 -0.266 0.000 2.469 179 V HA -0.282 3.838 4.120 0.000 0.000 0.251 179 V C 2.258 178.352 176.094 0.000 0.000 1.064 179 V CA 1.697 63.931 62.300 -0.109 0.000 1.066 179 V CB -0.477 31.357 31.823 0.018 0.000 0.667 179 V HN 0.217 nan 8.190 nan 0.000 0.461 180 R N -0.194 120.281 120.500 -0.042 0.000 2.066 180 R HA -0.081 4.259 4.340 0.000 0.000 0.232 180 R C 2.495 178.766 176.300 -0.048 0.000 1.131 180 R CA 1.421 57.508 56.100 -0.022 0.000 0.955 180 R CB -0.568 29.708 30.300 -0.039 0.000 0.851 180 R HN 0.532 nan 8.270 nan 0.000 0.432 181 A N 1.184 123.967 122.820 -0.061 0.000 1.883 181 A HA -0.236 4.084 4.320 0.000 0.000 0.217 181 A C 2.046 179.591 177.584 -0.065 0.000 1.186 181 A CA 1.377 53.379 52.037 -0.058 0.000 0.624 181 A CB -0.447 18.520 19.000 -0.056 0.000 0.822 181 A HN 0.351 nan 8.150 nan 0.000 0.444 182 Q N -0.714 119.048 119.800 -0.064 0.000 2.119 182 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 182 Q C 1.945 177.870 176.000 -0.124 0.000 0.972 182 Q CA 1.479 57.245 55.803 -0.063 0.000 0.847 182 Q CB -0.163 28.560 28.738 -0.026 0.000 0.903 182 Q HN 0.767 nan 8.270 nan 0.000 0.433 183 E N 0.553 120.672 120.200 -0.135 0.000 2.150 183 E HA -0.178 4.172 4.350 0.000 0.000 0.193 183 E C 1.928 178.378 176.600 -0.249 0.000 0.985 183 E CA 0.735 56.959 56.400 -0.294 0.000 0.814 183 E CB -0.078 29.500 29.700 -0.202 0.000 0.752 183 E HN 0.351 nan 8.360 nan 0.000 0.466 184 A N 1.946 124.682 122.820 -0.139 0.000 1.841 184 A HA -0.236 4.084 4.320 0.000 0.000 0.216 184 A C 1.968 179.489 177.584 -0.106 0.000 1.199 184 A CA 1.485 53.462 52.037 -0.100 0.000 0.621 184 A CB -0.473 18.488 19.000 -0.065 0.000 0.835 184 A HN 0.094 nan 8.150 nan 0.000 0.445 185 E N -0.087 120.056 120.200 -0.095 0.000 2.267 185 E HA -0.139 4.211 4.350 0.000 0.000 0.197 185 E C 1.806 178.343 176.600 -0.105 0.000 0.998 185 E CA 0.688 57.043 56.400 -0.076 0.000 0.830 185 E CB -0.382 29.285 29.700 -0.055 0.000 0.751 185 E HN 0.663 nan 8.360 nan 0.000 0.491 186 L N -0.377 120.721 121.223 -0.208 0.000 2.492 186 L HA 0.038 4.378 4.340 0.000 0.000 0.223 186 L C 1.484 178.201 176.870 -0.255 0.000 1.132 186 L CA 0.550 55.186 54.840 -0.340 0.000 0.850 186 L CB -0.174 41.405 42.059 -0.800 0.000 0.966 186 L HN 0.266 nan 8.230 nan 0.000 0.454 187 G N 0.738 109.439 108.800 -0.165 0.000 2.196 187 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 187 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 187 G C 0.164 175.083 174.900 0.032 0.000 0.975 187 G CA 0.772 45.850 45.100 -0.036 0.000 0.648 187 G HN 0.424 nan 8.290 nan 0.000 0.538 188 F N -1.969 117.882 119.950 -0.166 0.000 2.693 188 F HA 0.796 5.323 4.527 0.000 0.000 0.309 188 F C -0.730 174.875 175.800 -0.325 0.000 1.129 188 F CA -2.137 55.731 58.000 -0.220 0.000 0.948 188 F CB 0.859 39.715 39.000 -0.240 0.000 1.315 188 F HN -0.011 nan 8.300 nan 0.000 0.447 189 K N 2.066 122.442 120.400 -0.040 0.000 2.138 189 K HA 0.512 4.832 4.320 0.000 0.000 0.263 189 K C -1.393 175.157 176.600 -0.084 0.000 0.965 189 K CA -0.686 55.526 56.287 -0.126 0.000 0.868 189 K CB 1.521 34.013 32.500 -0.013 0.000 1.083 189 K HN 0.476 nan 8.250 nan 0.000 0.443 190 F N 1.580 121.557 119.950 0.044 0.000 2.471 190 F HA -0.019 4.508 4.527 0.000 0.000 0.353 190 F C 1.603 177.339 175.800 -0.106 0.000 1.113 190 F CA 0.181 58.186 58.000 0.007 0.000 1.262 190 F CB 0.491 39.461 39.000 -0.051 0.000 1.146 190 F HN 0.594 nan 8.300 nan 0.000 0.578 191 D N 1.158 121.548 120.400 -0.016 0.000 2.289 191 D HA -0.069 4.571 4.640 0.000 0.000 0.207 191 D C -0.365 175.489 176.300 -0.744 0.000 0.966 191 D CA 1.461 55.216 54.000 -0.409 0.000 0.868 191 D CB 0.227 40.738 40.800 -0.483 0.000 0.943 191 D HN 0.334 nan 8.370 nan 0.000 0.514 192 Y N -1.434 118.923 120.300 0.096 0.000 2.705 192 Y HA 0.405 4.955 4.550 0.000 0.000 0.332 192 Y C -0.569 175.320 175.900 -0.018 0.000 1.221 192 Y CA -1.131 57.002 58.100 0.055 0.000 1.059 192 Y CB 1.760 40.340 38.460 0.199 0.000 1.298 192 Y HN -0.458 nan 8.280 nan 0.000 0.459 193 V N 1.871 121.884 119.914 0.165 0.000 2.610 193 V HA 0.393 4.513 4.120 0.000 0.000 0.298 193 V C -1.209 174.940 176.094 0.092 0.000 1.067 193 V CA -0.819 61.522 62.300 0.068 0.000 0.894 193 V CB 1.653 33.474 31.823 -0.004 0.000 1.015 193 V HN 0.529 nan 8.190 nan 0.000 0.432 194 V N 5.564 125.528 119.914 0.083 0.000 2.383 194 V HA 0.625 4.745 4.120 0.000 0.000 0.275 194 V C -0.120 175.911 176.094 -0.105 0.000 1.036 194 V CA -0.332 62.004 62.300 0.061 0.000 0.889 194 V CB 1.719 33.650 31.823 0.179 0.000 0.985 194 V HN 0.622 nan 8.190 nan 0.000 0.459 195 V N 5.948 125.799 119.914 -0.104 0.000 2.925 195 V HA 0.517 4.637 4.120 0.000 0.000 0.311 195 V C -0.401 175.619 176.094 -0.124 0.000 1.104 195 V CA -0.628 61.552 62.300 -0.200 0.000 0.954 195 V CB 2.114 33.795 31.823 -0.236 0.000 1.022 195 V HN 1.045 nan 8.190 nan 0.000 0.427 196 C N 5.060 124.281 119.300 -0.132 0.000 2.527 196 C HA 0.779 5.239 4.460 0.000 0.000 0.396 196 C C 0.480 175.451 174.990 -0.031 0.000 1.289 196 C CA 0.042 59.051 59.018 -0.016 0.000 2.047 196 C CB -0.054 27.722 27.740 0.060 0.000 2.568 196 C HN 0.954 nan 8.230 nan 0.000 0.573 197 S N 3.902 119.621 115.700 0.031 0.000 2.519 197 S HA 0.643 5.113 4.470 0.000 0.000 0.309 197 S C 0.178 174.817 174.600 0.065 0.000 1.100 197 S CA -0.605 57.599 58.200 0.008 0.000 1.059 197 S CB 1.843 65.034 63.200 -0.015 0.000 1.008 197 S HN 0.738 nan 8.310 nan 0.000 0.478 198 V N 2.008 121.953 119.914 0.052 0.000 3.889 198 V HA 0.012 4.132 4.120 0.000 0.000 0.184 198 V C 2.278 178.358 176.094 -0.024 0.000 1.311 198 V CA 0.721 63.059 62.300 0.064 0.000 1.277 198 V CB -0.345 31.621 31.823 0.238 0.000 1.364 198 V HN 0.868 nan 8.190 nan 0.000 0.567 199 T N -1.842 112.695 114.554 -0.027 0.000 3.043 199 T HA 0.291 4.641 4.350 0.000 0.000 0.263 199 T C 1.540 176.203 174.700 -0.061 0.000 1.094 199 T CA 1.856 63.921 62.100 -0.059 0.000 1.127 199 T CB 0.742 69.587 68.868 -0.039 0.000 0.905 199 T HN 1.321 nan 8.240 nan 0.000 0.490 200 G N 1.044 109.805 108.800 -0.066 0.000 2.313 200 G HA2 -0.341 3.619 3.960 0.000 0.000 0.215 200 G HA3 -0.341 3.619 3.960 0.000 0.000 0.215 200 G C 1.304 176.157 174.900 -0.078 0.000 1.023 200 G CA 0.713 45.771 45.100 -0.069 0.000 0.626 200 G HN 1.193 nan 8.290 nan 0.000 0.503 201 S N 0.417 116.075 115.700 -0.070 0.000 2.515 201 S HA 0.072 4.542 4.470 0.000 0.000 0.231 201 S C 2.024 176.568 174.600 -0.094 0.000 0.987 201 S CA 2.176 60.344 58.200 -0.052 0.000 0.936 201 S CB -0.391 62.802 63.200 -0.011 0.000 0.766 201 S HN 0.570 nan 8.310 nan 0.000 0.528 202 T N 2.018 116.426 114.554 -0.244 0.000 2.698 202 T HA -0.063 4.287 4.350 0.000 0.000 0.260 202 T C 1.864 176.335 174.700 -0.381 0.000 1.044 202 T CA 1.416 63.167 62.100 -0.582 0.000 1.149 202 T CB -0.461 67.862 68.868 -0.908 0.000 0.864 202 T HN 0.551 nan 8.240 nan 0.000 0.419 203 Q N 0.527 120.172 119.800 -0.259 0.000 2.224 203 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 203 Q C 2.381 178.358 176.000 -0.038 0.000 0.970 203 Q CA 1.109 56.832 55.803 -0.134 0.000 0.865 203 Q CB -0.247 28.434 28.738 -0.094 0.000 0.922 203 Q HN 0.529 nan 8.270 nan 0.000 0.445 204 A N 0.631 123.427 122.820 -0.040 0.000 1.841 204 A HA -0.167 4.153 4.320 0.000 0.000 0.216 204 A C 2.288 179.892 177.584 0.033 0.000 1.199 204 A CA 1.808 53.844 52.037 -0.002 0.000 0.621 204 A CB -1.662 17.331 19.000 -0.012 0.000 0.835 204 A HN 0.581 nan 8.150 nan 0.000 0.445 205 G N -0.717 108.113 108.800 0.051 0.000 2.505 205 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 205 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 205 G C 1.660 176.632 174.900 0.121 0.000 1.145 205 G CA 1.500 46.651 45.100 0.085 0.000 0.761 205 G HN 0.490 nan 8.290 nan 0.000 0.571 206 M N -0.256 119.445 119.600 0.169 0.000 2.117 206 M HA -0.049 4.431 4.480 0.000 0.000 0.262 206 M C 2.709 179.205 176.300 0.327 0.000 1.065 206 M CA 0.870 56.347 55.300 0.295 0.000 1.114 206 M CB -0.359 32.413 32.600 0.285 0.000 1.361 206 M HN 0.118 nan 8.290 nan 0.000 0.408 207 V N -0.182 119.850 119.914 0.197 0.000 2.332 207 V HA -0.225 3.895 4.120 0.000 0.000 0.248 207 V C 2.302 178.486 176.094 0.151 0.000 1.055 207 V CA 1.584 63.987 62.300 0.172 0.000 1.038 207 V CB -0.444 31.437 31.823 0.096 0.000 0.651 207 V HN 0.269 nan 8.190 nan 0.000 0.450 208 V N 0.520 120.493 119.914 0.098 0.000 2.270 208 V HA -0.142 3.978 4.120 0.000 0.000 0.245 208 V C 2.641 178.761 176.094 0.044 0.000 1.043 208 V CA 2.165 64.501 62.300 0.059 0.000 1.014 208 V CB -1.321 30.517 31.823 0.024 0.000 0.645 208 V HN 0.606 nan 8.190 nan 0.000 0.447 209 G N -0.903 107.902 108.800 0.009 0.000 2.442 209 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 209 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 209 G C 1.376 176.173 174.900 -0.172 0.000 1.141 209 G CA 0.886 45.914 45.100 -0.118 0.000 0.763 209 G HN 0.490 nan 8.290 nan 0.000 0.554 210 F N 1.185 121.194 119.950 0.099 0.000 2.664 210 F HA 0.386 4.913 4.527 0.000 0.000 0.296 210 F C 2.736 178.577 175.800 0.068 0.000 1.125 210 F CA 0.016 58.071 58.000 0.091 0.000 1.444 210 F CB -0.047 39.023 39.000 0.116 0.000 1.114 210 F HN 0.219 nan 8.300 nan 0.000 0.576 211 A N 0.569 123.513 122.820 0.207 0.000 1.883 211 A HA -0.138 4.182 4.320 0.000 0.000 0.217 211 A C 2.537 180.183 177.584 0.104 0.000 1.186 211 A CA 1.921 54.040 52.037 0.136 0.000 0.624 211 A CB -1.326 17.731 19.000 0.095 0.000 0.822 211 A HN 0.289 nan 8.150 nan 0.000 0.444 212 A N 1.164 124.029 122.820 0.075 0.000 1.906 212 A HA -0.300 4.020 4.320 0.000 0.000 0.222 212 A C 1.444 179.067 177.584 0.065 0.000 1.282 212 A CA 2.450 54.518 52.037 0.051 0.000 0.675 212 A CB -1.153 17.859 19.000 0.020 0.000 0.838 212 A HN 0.768 nan 8.150 nan 0.000 0.469 213 D N -2.452 118.005 120.400 0.094 0.000 2.561 213 D HA 0.402 5.042 4.640 0.000 0.000 0.232 213 D C 0.860 177.228 176.300 0.112 0.000 1.198 213 D CA 0.520 54.579 54.000 0.098 0.000 0.826 213 D CB -0.801 40.065 40.800 0.109 0.000 0.992 213 D HN 0.888 nan 8.370 nan 0.000 0.490 214 G N 0.900 109.764 108.800 0.107 0.000 2.305 214 G HA2 -0.393 3.567 3.960 0.000 0.000 0.287 214 G HA3 -0.393 3.567 3.960 0.000 0.000 0.287 214 G C 0.855 175.818 174.900 0.104 0.000 1.036 214 G CA 0.217 45.374 45.100 0.096 0.000 0.887 214 G HN 0.488 nan 8.290 nan 0.000 0.505 215 R N -0.636 119.957 120.500 0.155 0.000 2.437 215 R HA 0.473 4.813 4.340 0.000 0.000 0.257 215 R C 2.678 179.049 176.300 0.118 0.000 0.927 215 R CA 0.583 56.747 56.100 0.107 0.000 1.078 215 R CB 0.051 30.392 30.300 0.069 0.000 1.161 215 R HN 0.441 nan 8.270 nan 0.000 0.529 216 A N 2.505 125.431 122.820 0.176 0.000 1.929 216 A HA -0.268 4.052 4.320 0.000 0.000 0.221 216 A C 1.618 179.271 177.584 0.115 0.000 1.211 216 A CA 2.309 54.448 52.037 0.171 0.000 0.657 216 A CB -0.437 18.644 19.000 0.135 0.000 0.827 216 A HN 0.480 nan 8.150 nan 0.000 0.462 217 D N -1.864 118.592 120.400 0.094 0.000 2.363 217 D HA -0.064 4.576 4.640 0.000 0.000 0.226 217 D C 1.253 177.624 176.300 0.118 0.000 1.020 217 D CA 0.232 54.285 54.000 0.088 0.000 0.892 217 D CB -0.255 40.592 40.800 0.078 0.000 0.900 217 D HN 0.328 nan 8.370 nan 0.000 0.531 218 R N 0.375 120.939 120.500 0.107 0.000 2.280 218 R HA 0.151 4.491 4.340 0.000 0.000 0.195 218 R C 0.495 176.898 176.300 0.172 0.000 0.935 218 R CA -0.070 56.143 56.100 0.188 0.000 1.033 218 R CB -0.099 30.206 30.300 0.009 0.000 0.964 218 R HN 0.088 nan 8.270 nan 0.000 0.489 219 V N 4.255 124.206 119.914 0.062 0.000 2.364 219 V HA 0.073 4.193 4.120 0.000 0.000 0.252 219 V C 0.510 176.648 176.094 0.074 0.000 1.075 219 V CA -0.034 62.295 62.300 0.049 0.000 1.033 219 V CB 0.345 32.213 31.823 0.076 0.000 1.116 219 V HN 0.029 nan 8.190 nan 0.000 0.488 220 I N 5.165 125.789 120.570 0.091 0.000 2.294 220 I HA 0.263 4.433 4.170 0.000 0.000 0.295 220 I C 1.158 177.300 176.117 0.042 0.000 1.098 220 I CA 0.467 61.804 61.300 0.061 0.000 1.277 220 I CB 0.511 38.547 38.000 0.059 0.000 1.434 220 I HN 0.576 nan 8.210 nan 0.000 0.498 221 G N 5.763 114.580 108.800 0.027 0.000 2.432 221 G HA2 0.428 4.388 3.960 0.000 0.000 0.257 221 G HA3 0.428 4.388 3.960 0.000 0.000 0.257 221 G C -0.399 174.528 174.900 0.046 0.000 1.238 221 G CA -0.222 44.887 45.100 0.015 0.000 0.838 221 G HN 0.356 nan 8.290 nan 0.000 0.547 222 V N 2.747 122.696 119.914 0.059 0.000 2.407 222 V HA 0.153 4.273 4.120 0.000 0.000 0.291 222 V C -0.206 175.957 176.094 0.115 0.000 1.018 222 V CA -0.852 61.523 62.300 0.125 0.000 0.842 222 V CB 1.395 33.302 31.823 0.140 0.000 0.996 222 V HN 0.909 nan 8.190 nan 0.000 0.426 223 D N 4.286 124.751 120.400 0.107 0.000 2.425 223 D HA 0.419 5.059 4.640 0.000 0.000 0.247 223 D C 0.646 177.017 176.300 0.119 0.000 1.147 223 D CA 0.551 54.602 54.000 0.086 0.000 0.879 223 D CB 1.703 42.530 40.800 0.046 0.000 1.179 223 D HN 0.655 nan 8.370 nan 0.000 0.456 224 A N 2.561 125.462 122.820 0.136 0.000 2.585 224 A HA 0.134 4.454 4.320 0.000 0.000 0.266 224 A C 1.598 179.300 177.584 0.196 0.000 1.178 224 A CA 0.372 52.504 52.037 0.157 0.000 0.966 224 A CB -0.201 18.913 19.000 0.189 0.000 1.170 224 A HN 0.515 nan 8.150 nan 0.000 0.558 225 S N -0.832 114.949 115.700 0.136 0.000 2.446 225 S HA 0.335 4.805 4.470 0.000 0.000 0.225 225 S C 1.464 176.111 174.600 0.079 0.000 1.016 225 S CA 1.308 59.560 58.200 0.087 0.000 0.943 225 S CB -0.077 63.109 63.200 -0.024 0.000 0.786 225 S HN 2.022 nan 8.310 nan 0.000 0.508 226 A N 0.367 123.221 122.820 0.057 0.000 3.021 226 A HA -0.186 4.134 4.320 0.000 0.000 0.257 226 A C 0.531 178.115 177.584 0.001 0.000 1.277 226 A CA 1.408 53.464 52.037 0.032 0.000 1.012 226 A CB -2.348 16.684 19.000 0.053 0.000 1.147 226 A HN 0.609 nan 8.150 nan 0.000 0.861 227 K N -1.434 118.956 120.400 -0.016 0.000 3.084 227 K HA 0.333 4.653 4.320 0.000 0.000 0.172 227 K C -2.258 174.319 176.600 -0.038 0.000 1.078 227 K CA -1.373 54.891 56.287 -0.038 0.000 0.875 227 K CB 1.172 33.633 32.500 -0.065 0.000 1.064 227 K HN 0.187 nan 8.250 nan 0.000 0.597 228 P HA -0.343 nan 4.420 nan 0.000 0.217 228 P C 1.278 178.559 177.300 -0.031 0.000 1.162 228 P CA 1.796 64.881 63.100 -0.026 0.000 0.901 228 P CB 0.307 31.990 31.700 -0.029 0.000 0.793 229 A N -0.310 122.489 122.820 -0.034 0.000 1.859 229 A HA -0.339 3.981 4.320 0.000 0.000 0.218 229 A C 2.262 179.823 177.584 -0.039 0.000 1.209 229 A CA 2.510 54.526 52.037 -0.034 0.000 0.639 229 A CB -1.588 17.391 19.000 -0.035 0.000 0.835 229 A HN 0.272 nan 8.150 nan 0.000 0.450 230 Q N -1.198 118.573 119.800 -0.049 0.000 2.050 230 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 230 Q C 2.257 178.222 176.000 -0.058 0.000 0.980 230 Q CA 1.867 57.634 55.803 -0.059 0.000 0.840 230 Q CB -0.712 27.980 28.738 -0.078 0.000 0.898 230 Q HN 0.663 nan 8.270 nan 0.000 0.424 231 T N 1.242 115.762 114.554 -0.057 0.000 2.622 231 T HA -0.222 4.128 4.350 0.000 0.000 0.266 231 T C 1.778 176.456 174.700 -0.038 0.000 1.047 231 T CA 1.620 63.690 62.100 -0.050 0.000 1.159 231 T CB -0.290 68.555 68.868 -0.038 0.000 0.863 231 T HN 0.303 nan 8.240 nan 0.000 0.422 232 R N 0.861 121.343 120.500 -0.030 0.000 2.096 232 R HA -0.156 4.184 4.340 0.000 0.000 0.240 232 R C 2.441 178.727 176.300 -0.024 0.000 1.139 232 R CA 1.694 57.781 56.100 -0.023 0.000 0.952 232 R CB -0.269 30.019 30.300 -0.019 0.000 0.854 232 R HN 0.303 nan 8.270 nan 0.000 0.436 233 E N 0.687 120.870 120.200 -0.028 0.000 2.153 233 E HA -0.253 4.097 4.350 0.000 0.000 0.194 233 E C 1.762 178.345 176.600 -0.030 0.000 0.988 233 E CA 1.509 57.892 56.400 -0.027 0.000 0.811 233 E CB 0.015 29.697 29.700 -0.031 0.000 0.746 233 E HN 0.485 nan 8.360 nan 0.000 0.466 234 Q N -0.116 119.661 119.800 -0.038 0.000 2.172 234 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 234 Q C 2.287 178.268 176.000 -0.033 0.000 0.964 234 Q CA 0.995 56.774 55.803 -0.040 0.000 0.855 234 Q CB 0.038 28.744 28.738 -0.054 0.000 0.918 234 Q HN 0.302 nan 8.270 nan 0.000 0.444 235 I N -0.415 120.137 120.570 -0.030 0.000 2.133 235 I HA -0.280 3.890 4.170 0.000 0.000 0.238 235 I C 2.142 178.251 176.117 -0.014 0.000 1.074 235 I CA 1.471 62.757 61.300 -0.024 0.000 1.342 235 I CB -0.555 37.432 38.000 -0.022 0.000 1.053 235 I HN 0.188 nan 8.210 nan 0.000 0.404 236 T N 0.428 114.976 114.554 -0.010 0.000 2.653 236 T HA -0.308 4.042 4.350 0.000 0.000 0.268 236 T C 1.990 176.687 174.700 -0.005 0.000 1.035 236 T CA 1.979 64.077 62.100 -0.004 0.000 1.154 236 T CB -0.399 68.466 68.868 -0.005 0.000 0.862 236 T HN 0.300 nan 8.240 nan 0.000 0.441 237 R N 0.475 120.968 120.500 -0.012 0.000 2.062 237 R HA 0.029 4.369 4.340 0.000 0.000 0.231 237 R C 2.491 178.784 176.300 -0.012 0.000 1.136 237 R CA 1.335 57.428 56.100 -0.013 0.000 0.948 237 R CB -0.397 29.892 30.300 -0.019 0.000 0.845 237 R HN 0.385 nan 8.270 nan 0.000 0.430 238 I N 0.924 121.485 120.570 -0.015 0.000 2.286 238 I HA -0.252 3.918 4.170 0.000 0.000 0.248 238 I C 2.522 178.634 176.117 -0.010 0.000 1.115 238 I CA 1.134 62.426 61.300 -0.014 0.000 1.392 238 I CB -0.453 37.536 38.000 -0.017 0.000 1.065 238 I HN 0.358 nan 8.210 nan 0.000 0.418 239 A N 1.222 124.040 122.820 -0.004 0.000 1.835 239 A HA -0.222 4.098 4.320 0.000 0.000 0.215 239 A C 2.371 179.958 177.584 0.004 0.000 1.199 239 A CA 1.609 53.648 52.037 0.004 0.000 0.615 239 A CB -0.743 18.266 19.000 0.015 0.000 0.838 239 A HN 0.254 nan 8.150 nan 0.000 0.444 240 R N -0.787 119.716 120.500 0.006 0.000 2.159 240 R HA -0.265 4.075 4.340 0.000 0.000 0.249 240 R C 2.596 178.899 176.300 0.005 0.000 1.136 240 R CA 1.999 58.104 56.100 0.007 0.000 0.951 240 R CB -0.509 29.794 30.300 0.005 0.000 0.876 240 R HN 0.745 nan 8.270 nan 0.000 0.440 241 Q N 0.534 120.333 119.800 -0.001 0.000 2.061 241 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 241 Q C 1.745 177.739 176.000 -0.010 0.000 0.984 241 Q CA 2.426 58.227 55.803 -0.004 0.000 0.846 241 Q CB -0.255 28.477 28.738 -0.010 0.000 0.902 241 Q HN 0.348 nan 8.270 nan 0.000 0.421 242 T N 1.394 115.936 114.554 -0.019 0.000 2.777 242 T HA -0.039 4.311 4.350 0.000 0.000 0.266 242 T C 1.895 176.582 174.700 -0.021 0.000 1.040 242 T CA 1.636 63.712 62.100 -0.041 0.000 1.141 242 T CB -0.504 68.334 68.868 -0.049 0.000 0.868 242 T HN 0.498 nan 8.240 nan 0.000 0.444 243 A N 1.973 124.792 122.820 -0.002 0.000 1.892 243 A HA -0.234 4.086 4.320 0.000 0.000 0.218 243 A C 2.284 179.882 177.584 0.024 0.000 1.188 243 A CA 2.038 54.083 52.037 0.013 0.000 0.631 243 A CB -0.698 18.314 19.000 0.019 0.000 0.822 243 A HN 0.494 nan 8.150 nan 0.000 0.447 244 E N 0.292 120.506 120.200 0.023 0.000 2.021 244 E HA -0.282 4.068 4.350 0.000 0.000 0.200 244 E C 1.886 178.521 176.600 0.058 0.000 1.015 244 E CA 2.086 58.507 56.400 0.035 0.000 0.824 244 E CB -0.407 29.310 29.700 0.029 0.000 0.762 244 E HN 0.393 nan 8.360 nan 0.000 0.454 245 K N -0.062 120.369 120.400 0.051 0.000 2.304 245 K HA -0.166 4.154 4.320 0.000 0.000 0.204 245 K C 1.969 178.687 176.600 0.196 0.000 1.044 245 K CA 1.529 57.874 56.287 0.097 0.000 0.932 245 K CB -0.225 32.249 32.500 -0.042 0.000 0.735 245 K HN 0.333 nan 8.250 nan 0.000 0.468 246 V N -6.107 113.879 119.914 0.119 0.000 3.379 246 V HA 0.422 4.542 4.120 0.000 0.000 0.249 246 V C 1.100 177.257 176.094 0.105 0.000 1.184 246 V CA 0.485 62.877 62.300 0.154 0.000 1.106 246 V CB 0.542 32.411 31.823 0.077 0.000 0.826 246 V HN 0.190 nan 8.190 nan 0.000 0.465 247 G N 0.843 109.686 108.800 0.072 0.000 2.155 247 G HA2 -0.147 3.813 3.960 0.000 0.000 0.135 247 G HA3 -0.147 3.813 3.960 0.000 0.000 0.135 247 G C -0.346 174.576 174.900 0.038 0.000 1.023 247 G CA -0.061 45.069 45.100 0.051 0.000 0.688 247 G HN 0.607 nan 8.290 nan 0.000 0.499 248 L N 1.706 122.950 121.223 0.035 0.000 2.745 248 L HA 0.257 4.597 4.340 0.000 0.000 0.273 248 L C 1.499 178.386 176.870 0.029 0.000 1.156 248 L CA 0.837 55.695 54.840 0.030 0.000 0.982 248 L CB -0.190 41.887 42.059 0.030 0.000 1.295 248 L HN 0.398 nan 8.230 nan 0.000 0.483 249 E N 4.570 124.787 120.200 0.027 0.000 2.527 249 E HA -0.087 4.263 4.350 0.000 0.000 0.204 249 E C 0.436 177.051 176.600 0.025 0.000 1.132 249 E CA 0.173 56.588 56.400 0.024 0.000 0.905 249 E CB -0.006 29.707 29.700 0.022 0.000 0.875 249 E HN 0.521 nan 8.360 nan 0.000 0.548 250 R N 0.428 120.945 120.500 0.028 0.000 2.831 250 R HA 0.195 4.535 4.340 0.000 0.000 0.266 250 R C -1.463 174.854 176.300 0.028 0.000 1.051 250 R CA -0.725 55.392 56.100 0.029 0.000 0.943 250 R CB 1.610 31.930 30.300 0.034 0.000 1.228 250 R HN -0.102 nan 8.270 nan 0.000 0.467 251 D N 1.800 122.216 120.400 0.027 0.000 2.198 251 D HA 0.297 4.937 4.640 0.000 0.000 0.247 251 D C -0.166 176.151 176.300 0.028 0.000 1.010 251 D CA -0.447 53.568 54.000 0.025 0.000 0.880 251 D CB 1.671 42.483 40.800 0.021 0.000 1.209 251 D HN 0.277 nan 8.370 nan 0.000 0.451 252 I N 2.423 123.009 120.570 0.027 0.000 2.322 252 I HA 0.096 4.266 4.170 0.000 0.000 0.292 252 I C 0.583 176.714 176.117 0.024 0.000 1.060 252 I CA -0.217 61.100 61.300 0.029 0.000 1.309 252 I CB 0.151 38.167 38.000 0.027 0.000 1.415 252 I HN 0.173 nan 8.210 nan 0.000 0.492 253 M N 6.257 125.873 119.600 0.027 0.000 2.291 253 M HA 0.311 4.791 4.480 0.000 0.000 0.324 253 M C 1.188 177.499 176.300 0.019 0.000 1.148 253 M CA -0.311 55.002 55.300 0.021 0.000 1.104 253 M CB 0.245 32.858 32.600 0.023 0.000 1.483 253 M HN 0.376 nan 8.290 nan 0.000 0.467 254 R N 0.581 121.089 120.500 0.014 0.000 2.386 254 R HA 0.154 4.494 4.340 0.000 0.000 0.216 254 R C 0.907 177.215 176.300 0.012 0.000 1.119 254 R CA 0.452 56.557 56.100 0.010 0.000 1.158 254 R CB -0.527 29.776 30.300 0.005 0.000 1.057 254 R HN 0.722 nan 8.270 nan 0.000 0.489 255 A N -0.084 122.747 122.820 0.019 0.000 2.358 255 A HA 0.072 4.392 4.320 0.000 0.000 0.223 255 A C 1.080 178.683 177.584 0.032 0.000 1.218 255 A CA -0.139 51.911 52.037 0.022 0.000 0.942 255 A CB 0.545 19.558 19.000 0.022 0.000 1.005 255 A HN 0.073 nan 8.150 nan 0.000 0.514 256 D N -0.071 120.351 120.400 0.036 0.000 2.289 256 D HA 0.048 4.688 4.640 0.000 0.000 0.207 256 D C 0.144 176.472 176.300 0.048 0.000 0.966 256 D CA 0.797 54.827 54.000 0.049 0.000 0.868 256 D CB 0.380 41.213 40.800 0.054 0.000 0.943 256 D HN 0.152 nan 8.370 nan 0.000 0.514 257 V N 2.725 122.660 119.914 0.034 0.000 2.339 257 V HA 0.121 4.241 4.120 0.000 0.000 0.261 257 V C 0.301 176.408 176.094 0.021 0.000 1.058 257 V CA -0.354 61.961 62.300 0.026 0.000 0.897 257 V CB 1.265 33.097 31.823 0.015 0.000 1.052 257 V HN -0.209 nan 8.190 nan 0.000 0.480 258 V N 6.526 126.455 119.914 0.026 0.000 2.472 258 V HA 0.585 4.705 4.120 0.000 0.000 0.290 258 V C -0.318 175.784 176.094 0.014 0.000 1.037 258 V CA -0.647 61.664 62.300 0.019 0.000 0.908 258 V CB 1.754 33.593 31.823 0.026 0.000 0.985 258 V HN 0.646 nan 8.190 nan 0.000 0.454 259 L N 3.885 125.113 121.223 0.008 0.000 2.620 259 L HA 0.499 4.839 4.340 0.000 0.000 0.261 259 L C -0.715 176.162 176.870 0.012 0.000 0.978 259 L CA -0.018 54.830 54.840 0.013 0.000 0.897 259 L CB 1.499 43.560 42.059 0.004 0.000 1.207 259 L HN 0.677 nan 8.230 nan 0.000 0.425 260 D N 2.724 123.147 120.400 0.040 0.000 2.389 260 D HA 0.146 4.786 4.640 0.000 0.000 0.247 260 D C 0.204 176.511 176.300 0.011 0.000 1.128 260 D CA 0.204 54.227 54.000 0.038 0.000 0.884 260 D CB 1.280 42.175 40.800 0.157 0.000 1.194 260 D HN 0.720 nan 8.370 nan 0.000 0.441 261 E N 2.158 122.304 120.200 -0.089 0.000 2.538 261 E HA 0.098 4.448 4.350 0.000 0.000 0.207 261 E C 1.169 177.616 176.600 -0.256 0.000 1.002 261 E CA -0.184 56.149 56.400 -0.112 0.000 0.952 261 E CB 0.670 30.318 29.700 -0.088 0.000 1.031 261 E HN 0.283 nan 8.360 nan 0.000 0.476 262 R N 0.062 120.236 120.500 -0.543 0.000 2.307 262 R HA 0.039 4.379 4.340 0.000 0.000 0.199 262 R C 0.328 175.962 176.300 -1.111 0.000 1.000 262 R CA 0.795 56.350 56.100 -0.909 0.000 1.023 262 R CB 0.098 29.651 30.300 -1.245 0.000 0.908 262 R HN 0.126 nan 8.270 nan 0.000 0.473 263 F N -2.045 117.866 119.950 -0.064 0.000 2.724 263 F HA 0.371 4.898 4.527 0.000 0.000 0.310 263 F C 1.364 177.191 175.800 0.044 0.000 1.107 263 F CA -0.498 57.481 58.000 -0.036 0.000 1.218 263 F CB 0.471 39.397 39.000 -0.123 0.000 1.042 263 F HN -0.117 nan 8.300 nan 0.000 0.540 264 A N 0.358 123.233 122.820 0.091 0.000 2.178 264 A HA 0.433 4.753 4.320 0.000 0.000 0.211 264 A C 1.666 179.285 177.584 0.058 0.000 1.157 264 A CA 0.477 52.566 52.037 0.088 0.000 0.780 264 A CB -0.832 18.205 19.000 0.063 0.000 0.828 264 A HN 0.275 nan 8.150 nan 0.000 0.476 265 G N 0.051 108.876 108.800 0.041 0.000 2.636 265 G HA2 0.360 4.320 3.960 0.000 0.000 0.246 265 G HA3 0.360 4.320 3.960 0.000 0.000 0.246 265 G C -1.041 173.873 174.900 0.023 0.000 1.216 265 G CA -0.397 44.718 45.100 0.025 0.000 0.854 265 G HN 0.157 nan 8.290 nan 0.000 0.572 266 P HA 0.070 nan 4.420 nan 0.000 0.226 266 P C 0.245 177.556 177.300 0.018 0.000 1.161 266 P CA 0.919 64.026 63.100 0.011 0.000 0.804 266 P CB 0.767 32.474 31.700 0.010 0.000 0.829 267 E N -2.390 117.822 120.200 0.020 0.000 2.458 267 E HA 0.255 4.605 4.350 0.000 0.000 0.278 267 E C -1.265 175.365 176.600 0.050 0.000 1.004 267 E CA -1.050 55.377 56.400 0.046 0.000 0.823 267 E CB 0.925 30.657 29.700 0.053 0.000 1.396 267 E HN -0.149 nan 8.360 nan 0.000 0.463 268 Y N 0.702 121.001 120.300 -0.003 0.000 2.610 268 Y HA 0.253 4.803 4.550 0.000 0.000 0.332 268 Y C 1.185 177.091 175.900 0.009 0.000 1.201 268 Y CA 1.723 59.815 58.100 -0.014 0.000 1.465 268 Y CB 0.396 38.855 38.460 -0.002 0.000 1.283 268 Y HN 0.711 nan 8.280 nan 0.000 0.563 269 G N 4.545 112.788 108.800 -0.929 0.000 2.184 269 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 269 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 269 G C -0.446 174.274 174.900 -0.300 0.000 0.975 269 G CA 0.278 44.965 45.100 -0.689 0.000 0.642 269 G HN 0.701 nan 8.290 nan 0.000 0.536 270 L N 1.872 122.962 121.223 -0.222 0.000 2.341 270 L HA 0.530 4.870 4.340 0.000 0.000 0.278 270 L C -2.050 174.726 176.870 -0.156 0.000 1.005 270 L CA -2.300 52.456 54.840 -0.142 0.000 0.818 270 L CB 2.576 44.617 42.059 -0.029 0.000 1.259 270 L HN -0.058 nan 8.230 nan 0.000 0.418 271 P HA 0.234 nan 4.420 nan 0.000 0.282 271 P C -1.599 175.653 177.300 -0.081 0.000 1.259 271 P CA -0.605 62.407 63.100 -0.148 0.000 0.826 271 P CB 1.445 33.018 31.700 -0.211 0.000 1.064 272 N N 0.515 119.182 118.700 -0.054 0.000 2.592 272 N HA 0.165 4.905 4.740 0.000 0.000 0.292 272 N C 0.503 175.965 175.510 -0.079 0.000 1.260 272 N CA -0.570 52.459 53.050 -0.035 0.000 0.910 272 N CB 0.971 39.469 38.487 0.019 0.000 1.257 272 N HN 0.229 nan 8.380 nan 0.000 0.569 273 E N -0.039 120.120 120.200 -0.067 0.000 2.268 273 E HA -0.069 4.281 4.350 0.000 0.000 0.195 273 E C 1.683 178.190 176.600 -0.155 0.000 0.995 273 E CA 0.944 57.290 56.400 -0.091 0.000 0.836 273 E CB -0.646 29.022 29.700 -0.053 0.000 0.763 273 E HN 0.853 nan 8.360 nan 0.000 0.491 274 G N 0.601 109.258 108.800 -0.239 0.000 2.408 274 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 274 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 274 G C 1.661 176.047 174.900 -0.857 0.000 1.156 274 G CA 1.037 45.769 45.100 -0.613 0.000 0.793 274 G HN 0.218 nan 8.290 nan 0.000 0.535 275 T N 1.815 116.059 114.554 -0.517 0.000 2.708 275 T HA -0.067 4.283 4.350 0.000 0.000 0.266 275 T C 2.419 177.033 174.700 -0.143 0.000 1.037 275 T CA 1.011 62.965 62.100 -0.242 0.000 1.146 275 T CB -0.231 68.583 68.868 -0.090 0.000 0.865 275 T HN 0.162 nan 8.240 nan 0.000 0.435 276 L N 0.921 122.074 121.223 -0.117 0.000 2.056 276 L HA -0.052 4.288 4.340 0.000 0.000 0.207 276 L C 2.950 179.814 176.870 -0.009 0.000 1.078 276 L CA 1.315 56.143 54.840 -0.020 0.000 0.749 276 L CB -0.662 41.336 42.059 -0.103 0.000 0.901 276 L HN 0.268 nan 8.230 nan 0.000 0.433 277 E N 1.261 121.412 120.200 -0.081 0.000 2.110 277 E HA -0.236 4.114 4.350 0.000 0.000 0.193 277 E C 2.103 178.665 176.600 -0.065 0.000 0.988 277 E CA 1.516 57.879 56.400 -0.062 0.000 0.804 277 E CB 0.117 29.774 29.700 -0.072 0.000 0.745 277 E HN 0.420 nan 8.360 nan 0.000 0.458 278 A N 1.249 124.006 122.820 -0.104 0.000 1.898 278 A HA -0.089 4.231 4.320 0.000 0.000 0.216 278 A C 2.374 179.910 177.584 -0.080 0.000 1.181 278 A CA 1.182 53.171 52.037 -0.080 0.000 0.620 278 A CB -0.572 18.391 19.000 -0.062 0.000 0.819 278 A HN 0.305 nan 8.150 nan 0.000 0.442 279 I N -0.842 119.696 120.570 -0.054 0.000 2.179 279 I HA -0.285 3.885 4.170 0.000 0.000 0.242 279 I C 2.802 178.883 176.117 -0.060 0.000 1.088 279 I CA 1.548 62.815 61.300 -0.056 0.000 1.357 279 I CB -0.305 37.691 38.000 -0.007 0.000 1.051 279 I HN 0.276 nan 8.210 nan 0.000 0.409 280 R N 0.353 120.844 120.500 -0.014 0.000 2.075 280 R HA -0.123 4.217 4.340 0.000 0.000 0.232 280 R C 2.361 178.619 176.300 -0.071 0.000 1.126 280 R CA 1.117 57.203 56.100 -0.024 0.000 0.963 280 R CB -0.434 29.877 30.300 0.019 0.000 0.858 280 R HN 0.349 nan 8.270 nan 0.000 0.435 281 L N 0.261 121.432 121.223 -0.087 0.000 1.989 281 L HA -0.302 4.038 4.340 0.000 0.000 0.211 281 L C 2.571 179.341 176.870 -0.166 0.000 1.071 281 L CA 1.726 56.479 54.840 -0.144 0.000 0.749 281 L CB -0.416 41.566 42.059 -0.128 0.000 0.890 281 L HN 0.436 nan 8.230 nan 0.000 0.431 282 C N -0.206 119.006 119.300 -0.146 0.000 2.429 282 C HA -0.093 4.367 4.460 0.000 0.000 0.277 282 C C 3.024 177.940 174.990 -0.123 0.000 1.262 282 C CA 0.832 59.758 59.018 -0.153 0.000 1.733 282 C CB -0.972 26.653 27.740 -0.191 0.000 2.010 282 C HN 0.650 nan 8.230 nan 0.000 0.483 283 A N 0.280 123.035 122.820 -0.108 0.000 1.969 283 A HA -0.095 4.225 4.320 0.000 0.000 0.218 283 A C 2.278 179.815 177.584 -0.078 0.000 1.169 283 A CA 1.376 53.361 52.037 -0.086 0.000 0.635 283 A CB -0.547 18.398 19.000 -0.092 0.000 0.810 283 A HN 0.763 nan 8.150 nan 0.000 0.445 284 R N -0.774 119.672 120.500 -0.089 0.000 2.240 284 R HA -0.013 4.327 4.340 0.000 0.000 0.203 284 R C 1.969 178.214 176.300 -0.091 0.000 1.011 284 R CA 1.420 57.471 56.100 -0.082 0.000 1.007 284 R CB -0.144 30.106 30.300 -0.082 0.000 0.911 284 R HN 0.725 nan 8.270 nan 0.000 0.468 285 T N -2.453 112.032 114.554 -0.115 0.000 3.023 285 T HA 0.138 4.488 4.350 0.000 0.000 0.249 285 T C 1.401 176.058 174.700 -0.072 0.000 1.050 285 T CA 0.174 62.209 62.100 -0.108 0.000 1.088 285 T CB 0.421 69.195 68.868 -0.156 0.000 0.946 285 T HN -0.031 nan 8.240 nan 0.000 0.480 286 E N 0.730 120.888 120.200 -0.070 0.000 2.541 286 E HA 0.284 4.634 4.350 0.000 0.000 0.219 286 E C 1.372 177.954 176.600 -0.030 0.000 0.922 286 E CA 0.502 56.874 56.400 -0.047 0.000 1.095 286 E CB 0.753 30.423 29.700 -0.050 0.000 1.112 286 E HN 0.607 nan 8.360 nan 0.000 0.516 287 G N 2.579 111.357 108.800 -0.038 0.000 2.198 287 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 287 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 287 G C 0.137 175.029 174.900 -0.013 0.000 1.025 287 G CA 0.903 45.987 45.100 -0.027 0.000 0.769 287 G HN 0.253 nan 8.290 nan 0.000 0.507 288 M N 0.577 120.168 119.600 -0.014 0.000 2.125 288 M HA 0.668 5.148 4.480 0.000 0.000 0.321 288 M C -0.078 176.226 176.300 0.006 0.000 0.983 288 M CA -0.822 54.493 55.300 0.026 0.000 0.934 288 M CB 0.771 33.400 32.600 0.048 0.000 1.542 288 M HN 0.094 nan 8.290 nan 0.000 0.424 289 L N 4.172 125.419 121.223 0.039 0.000 2.375 289 L HA 0.644 4.984 4.340 0.000 0.000 0.271 289 L C 0.255 177.168 176.870 0.071 0.000 1.107 289 L CA -0.378 54.460 54.840 -0.003 0.000 0.806 289 L CB 1.669 43.701 42.059 -0.044 0.000 1.146 289 L HN 0.732 nan 8.230 nan 0.000 0.447 290 T N -2.583 111.948 114.554 -0.038 0.000 2.906 290 T HA 0.452 4.802 4.350 0.000 0.000 0.295 290 T C -0.998 173.682 174.700 -0.032 0.000 1.075 290 T CA -1.077 60.998 62.100 -0.041 0.000 1.005 290 T CB 2.137 70.917 68.868 -0.147 0.000 1.136 290 T HN 0.602 nan 8.240 nan 0.000 0.498 291 D N 0.431 120.846 120.400 0.025 0.000 2.332 291 D HA 0.300 4.940 4.640 0.000 0.000 0.252 291 D C -1.956 174.315 176.300 -0.048 0.000 1.050 291 D CA -2.072 51.923 54.000 -0.008 0.000 0.970 291 D CB 1.583 42.422 40.800 0.065 0.000 1.141 291 D HN 0.319 nan 8.370 nan 0.000 0.485 292 P HA -0.029 nan 4.420 nan 0.000 0.241 292 P C 1.204 178.304 177.300 -0.333 0.000 1.191 292 P CA 0.207 63.151 63.100 -0.260 0.000 0.771 292 P CB 0.489 31.902 31.700 -0.478 0.000 0.929 293 V N -2.034 117.700 119.914 -0.300 0.000 2.581 293 V HA -0.044 4.076 4.120 0.000 0.000 0.240 293 V C 1.961 177.829 176.094 -0.377 0.000 1.054 293 V CA 1.473 63.521 62.300 -0.419 0.000 1.076 293 V CB -0.811 30.719 31.823 -0.488 0.000 0.748 293 V HN -0.045 nan 8.190 nan 0.000 0.474 294 Y N -0.125 120.190 120.300 0.025 0.000 2.837 294 Y HA 0.231 4.781 4.550 0.000 0.000 0.212 294 Y C 2.514 178.450 175.900 0.059 0.000 0.997 294 Y CA 0.017 58.158 58.100 0.069 0.000 1.530 294 Y CB -0.591 37.923 38.460 0.090 0.000 1.272 294 Y HN -0.073 nan 8.280 nan 0.000 0.480 295 E N 0.522 120.882 120.200 0.267 0.000 2.171 295 E HA -0.154 4.196 4.350 0.000 0.000 0.197 295 E C 2.274 178.944 176.600 0.117 0.000 0.997 295 E CA 1.226 57.727 56.400 0.170 0.000 0.810 295 E CB -0.889 28.864 29.700 0.089 0.000 0.738 295 E HN 0.645 nan 8.360 nan 0.000 0.467 296 G N 1.320 110.158 108.800 0.064 0.000 2.448 296 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 296 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 296 G C 1.603 176.546 174.900 0.071 0.000 1.127 296 G CA 0.567 45.679 45.100 0.021 0.000 0.766 296 G HN 0.235 nan 8.290 nan 0.000 0.552 297 K N 0.839 121.305 120.400 0.110 0.000 2.076 297 K HA -0.037 4.283 4.320 0.000 0.000 0.204 297 K C 3.001 179.681 176.600 0.132 0.000 1.051 297 K CA 1.316 57.706 56.287 0.173 0.000 0.949 297 K CB -0.110 32.490 32.500 0.166 0.000 0.726 297 K HN 0.442 nan 8.250 nan 0.000 0.443 298 S N 1.130 116.913 115.700 0.139 0.000 2.383 298 S HA -0.171 4.299 4.470 0.000 0.000 0.227 298 S C 2.039 176.736 174.600 0.161 0.000 1.026 298 S CA 1.005 59.288 58.200 0.140 0.000 0.981 298 S CB -0.191 63.108 63.200 0.164 0.000 0.818 298 S HN 0.134 nan 8.310 nan 0.000 0.472 299 M N 2.232 121.911 119.600 0.132 0.000 2.099 299 M HA -0.066 4.414 4.480 0.000 0.000 0.262 299 M C 2.026 178.269 176.300 -0.095 0.000 1.067 299 M CA 1.997 57.221 55.300 -0.126 0.000 1.124 299 M CB -1.211 31.239 32.600 -0.250 0.000 1.353 299 M HN 0.589 nan 8.290 nan 0.000 0.410 300 H N -1.009 117.957 119.070 -0.172 0.000 2.353 300 H HA -0.134 4.422 4.556 0.000 0.000 0.298 300 H C 1.808 176.821 175.328 -0.525 0.000 1.103 300 H CA 1.350 57.274 56.048 -0.208 0.000 1.293 300 H CB -0.327 29.388 29.762 -0.079 0.000 1.372 300 H HN 0.529 nan 8.280 nan 0.000 0.501 301 G N 0.936 109.208 108.800 -0.879 0.000 2.480 301 G HA2 -0.357 3.603 3.960 0.000 0.000 0.216 301 G HA3 -0.357 3.603 3.960 0.000 0.000 0.216 301 G C 1.835 176.313 174.900 -0.704 0.000 1.200 301 G CA 0.955 45.067 45.100 -1.647 0.000 0.782 301 G HN 0.468 nan 8.290 nan 0.000 0.554 302 M N 0.083 119.532 119.600 -0.251 0.000 2.065 302 M HA -0.020 4.460 4.480 0.000 0.000 0.259 302 M C 2.557 178.859 176.300 0.003 0.000 1.069 302 M CA 1.551 56.855 55.300 0.006 0.000 1.110 302 M CB -0.267 32.366 32.600 0.055 0.000 1.328 302 M HN 0.256 nan 8.290 nan 0.000 0.405 303 I N 0.003 120.536 120.570 -0.062 0.000 2.248 303 I HA -0.298 3.872 4.170 0.000 0.000 0.248 303 I C 2.309 178.438 176.117 0.021 0.000 1.107 303 I CA 1.489 62.786 61.300 -0.004 0.000 1.373 303 I CB -0.546 37.459 38.000 0.009 0.000 1.055 303 I HN 0.407 nan 8.210 nan 0.000 0.418 304 E N 0.978 121.150 120.200 -0.046 0.000 2.046 304 E HA -0.162 4.188 4.350 0.000 0.000 0.190 304 E C 2.217 178.833 176.600 0.026 0.000 0.982 304 E CA 1.331 57.735 56.400 0.008 0.000 0.800 304 E CB -0.121 29.579 29.700 -0.000 0.000 0.756 304 E HN 0.292 nan 8.360 nan 0.000 0.449 305 M N -0.699 118.895 119.600 -0.011 0.000 2.065 305 M HA -0.212 4.268 4.480 0.000 0.000 0.259 305 M C 2.173 178.527 176.300 0.090 0.000 1.071 305 M CA 1.557 56.832 55.300 -0.042 0.000 1.109 305 M CB -0.420 32.091 32.600 -0.148 0.000 1.313 305 M HN 0.038 nan 8.290 nan 0.000 0.408 306 V N 0.075 120.159 119.914 0.283 0.000 2.219 306 V HA -0.347 3.773 4.120 0.000 0.000 0.248 306 V C 2.346 178.513 176.094 0.122 0.000 1.053 306 V CA 2.243 64.704 62.300 0.267 0.000 1.009 306 V CB -0.847 31.070 31.823 0.157 0.000 0.636 306 V HN 0.477 nan 8.190 nan 0.000 0.445 307 R N 0.147 120.696 120.500 0.083 0.000 2.170 307 R HA -0.170 4.170 4.340 0.000 0.000 0.242 307 R C 1.530 177.855 176.300 0.042 0.000 1.145 307 R CA 1.534 57.667 56.100 0.055 0.000 0.984 307 R CB -0.214 30.120 30.300 0.057 0.000 0.869 307 R HN 0.542 nan 8.270 nan 0.000 0.455 308 N N -0.405 118.317 118.700 0.037 0.000 2.314 308 N HA 0.033 4.773 4.740 0.000 0.000 0.200 308 N C 0.575 176.087 175.510 0.003 0.000 1.135 308 N CA 0.886 53.945 53.050 0.015 0.000 0.835 308 N CB 1.011 39.501 38.487 0.005 0.000 0.989 308 N HN 0.421 nan 8.380 nan 0.000 0.478 309 G N 1.370 110.185 108.800 0.025 0.000 2.200 309 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 309 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 309 G C 0.884 175.784 174.900 -0.000 0.000 0.993 309 G CA 0.718 45.836 45.100 0.030 0.000 0.701 309 G HN 0.457 nan 8.290 nan 0.000 0.524 310 E N -1.279 118.879 120.200 -0.070 0.000 2.333 310 E HA 0.019 4.369 4.350 0.000 0.000 0.198 310 E C 0.320 176.751 176.600 -0.282 0.000 1.007 310 E CA 0.341 56.617 56.400 -0.207 0.000 0.845 310 E CB 0.026 29.526 29.700 -0.333 0.000 0.766 310 E HN 0.559 nan 8.360 nan 0.000 0.507 311 F N 0.697 120.611 119.950 -0.060 0.000 2.408 311 F HA 0.260 4.787 4.527 0.000 0.000 0.344 311 F C -2.046 173.771 175.800 0.028 0.000 1.112 311 F CA -3.154 54.818 58.000 -0.047 0.000 1.096 311 F CB 0.821 39.796 39.000 -0.041 0.000 1.129 311 F HN -0.276 nan 8.300 nan 0.000 0.486 312 P HA -0.009 nan 4.420 nan 0.000 0.266 312 P C -0.319 177.065 177.300 0.140 0.000 1.215 312 P CA -0.081 63.134 63.100 0.192 0.000 0.763 312 P CB 0.357 32.186 31.700 0.215 0.000 0.806 313 E N 2.682 122.927 120.200 0.075 0.000 2.534 313 E HA 0.030 4.380 4.350 0.000 0.000 0.264 313 E C 1.254 177.854 176.600 -0.000 0.000 0.981 313 E CA 1.228 57.639 56.400 0.018 0.000 0.948 313 E CB -0.241 29.465 29.700 0.010 0.000 0.934 313 E HN 0.766 nan 8.360 nan 0.000 0.459 314 G N 2.764 111.513 108.800 -0.084 0.000 2.199 314 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 314 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 314 G C 0.228 175.109 174.900 -0.032 0.000 0.982 314 G CA 0.279 45.341 45.100 -0.063 0.000 0.632 314 G HN 0.577 nan 8.290 nan 0.000 0.529 315 S N 0.467 116.168 115.700 0.002 0.000 2.568 315 S HA 0.506 4.976 4.470 0.000 0.000 0.282 315 S C 0.612 175.252 174.600 0.066 0.000 1.338 315 S CA 0.052 58.304 58.200 0.087 0.000 1.045 315 S CB 0.827 64.196 63.200 0.282 0.000 0.873 315 S HN 0.493 nan 8.310 nan 0.000 0.516 316 R N 1.626 122.202 120.500 0.126 0.000 2.320 316 R HA 0.420 4.761 4.340 0.000 0.000 0.319 316 R C -1.407 175.071 176.300 0.298 0.000 0.969 316 R CA -0.454 55.796 56.100 0.250 0.000 0.857 316 R CB 1.162 31.528 30.300 0.110 0.000 1.160 316 R HN 0.328 nan 8.270 nan 0.000 0.491 317 V N 4.655 124.708 119.914 0.233 0.000 2.407 317 V HA 0.252 4.372 4.120 0.000 0.000 0.278 317 V C -0.272 175.919 176.094 0.162 0.000 1.037 317 V CA -0.841 61.531 62.300 0.121 0.000 0.900 317 V CB 1.524 33.181 31.823 -0.276 0.000 0.983 317 V HN 0.498 nan 8.190 nan 0.000 0.459 318 L N 6.235 127.462 121.223 0.005 0.000 2.264 318 L HA 0.434 4.774 4.340 0.000 0.000 0.287 318 L C -0.702 176.202 176.870 0.056 0.000 1.039 318 L CA -0.254 54.486 54.840 -0.167 0.000 0.829 318 L CB 0.495 42.174 42.059 -0.634 0.000 1.211 318 L HN 0.654 nan 8.230 nan 0.000 0.427 319 Y N 4.992 125.310 120.300 0.030 0.000 2.436 319 Y HA 0.557 5.107 4.550 0.000 0.000 0.343 319 Y C 0.279 176.245 175.900 0.110 0.000 1.008 319 Y CA -0.505 57.628 58.100 0.056 0.000 1.241 319 Y CB 0.817 39.298 38.460 0.035 0.000 1.153 319 Y HN 0.757 nan 8.280 nan 0.000 0.521 320 A N 6.690 129.280 122.820 -0.383 0.000 2.350 320 A HA 0.160 4.480 4.320 0.000 0.000 0.293 320 A C -0.930 176.391 177.584 -0.438 0.000 1.231 320 A CA -0.406 51.517 52.037 -0.190 0.000 0.883 320 A CB -0.548 18.346 19.000 -0.177 0.000 1.133 320 A HN 0.971 nan 8.150 nan 0.000 0.533 321 H N 3.609 122.612 119.070 -0.112 0.000 2.640 321 H HA 0.398 4.954 4.556 0.000 0.000 0.297 321 H C 0.378 175.725 175.328 0.032 0.000 1.073 321 H CA -0.807 55.263 56.048 0.037 0.000 1.305 321 H CB 0.565 30.494 29.762 0.279 0.000 1.404 321 H HN 0.661 nan 8.280 nan 0.000 0.459 322 L N 4.390 125.755 121.223 0.236 0.000 2.492 322 L HA 0.227 4.567 4.340 0.000 0.000 0.223 322 L C 1.418 178.337 176.870 0.081 0.000 1.132 322 L CA 0.631 55.525 54.840 0.090 0.000 0.850 322 L CB -0.268 41.746 42.059 -0.076 0.000 0.966 322 L HN 0.986 nan 8.230 nan 0.000 0.454 323 G N -0.705 108.182 108.800 0.145 0.000 2.358 323 G HA2 0.129 4.089 3.960 0.000 0.000 0.198 323 G HA3 0.129 4.089 3.960 0.000 0.000 0.198 323 G C 0.485 175.463 174.900 0.129 0.000 1.220 323 G CA -0.464 44.650 45.100 0.023 0.000 1.187 323 G HN 0.409 nan 8.290 nan 0.000 0.544 324 G N -2.215 106.631 108.800 0.077 0.000 2.195 324 G HA2 -0.118 3.842 3.960 0.000 0.000 0.246 324 G HA3 -0.118 3.842 3.960 0.000 0.000 0.246 324 G C 1.607 176.572 174.900 0.108 0.000 0.984 324 G CA 1.497 46.678 45.100 0.135 0.000 0.633 324 G HN 1.865 nan 8.290 nan 0.000 0.525 325 V N 1.767 121.705 119.914 0.040 0.000 2.282 325 V HA -0.160 3.960 4.120 0.000 0.000 0.249 325 V C 0.811 176.865 176.094 -0.066 0.000 1.057 325 V CA 2.814 65.095 62.300 -0.032 0.000 1.032 325 V CB -1.220 30.536 31.823 -0.113 0.000 0.645 325 V HN 0.400 nan 8.190 nan 0.000 0.447 326 P HA -0.182 nan 4.420 nan 0.000 0.220 326 P C 1.459 178.781 177.300 0.037 0.000 1.144 326 P CA 1.806 64.872 63.100 -0.057 0.000 0.800 326 P CB -0.159 31.537 31.700 -0.007 0.000 0.772 327 A N -1.236 121.635 122.820 0.085 0.000 2.172 327 A HA -0.129 4.191 4.320 0.000 0.000 0.216 327 A C 1.923 179.666 177.584 0.265 0.000 1.154 327 A CA 0.824 52.959 52.037 0.164 0.000 0.701 327 A CB -1.360 17.772 19.000 0.220 0.000 0.789 327 A HN 0.088 nan 8.150 nan 0.000 0.465 328 L N 0.757 122.079 121.223 0.164 0.000 2.079 328 L HA -0.188 4.152 4.340 0.000 0.000 0.210 328 L C 1.899 178.916 176.870 0.246 0.000 1.081 328 L CA 1.625 56.564 54.840 0.165 0.000 0.752 328 L CB -0.953 41.080 42.059 -0.043 0.000 0.896 328 L HN 0.439 nan 8.230 nan 0.000 0.433 329 N N -0.482 118.315 118.700 0.161 0.000 2.348 329 N HA -0.118 4.622 4.740 0.000 0.000 0.185 329 N C 1.602 177.219 175.510 0.180 0.000 1.019 329 N CA 1.275 54.413 53.050 0.146 0.000 0.880 329 N CB -0.187 38.354 38.487 0.090 0.000 0.965 329 N HN 0.471 nan 8.380 nan 0.000 0.437 330 G N -1.322 107.597 108.800 0.199 0.000 2.985 330 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 330 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 330 G C 0.154 175.063 174.900 0.016 0.000 1.165 330 G CA 0.080 45.265 45.100 0.143 0.000 0.776 330 G HN 0.299 nan 8.290 nan 0.000 0.541 331 Y N 0.574 121.057 120.300 0.305 0.000 2.672 331 Y HA 0.173 4.723 4.550 0.000 0.000 0.272 331 Y C 2.033 178.151 175.900 0.363 0.000 1.055 331 Y CA -0.435 57.856 58.100 0.320 0.000 1.151 331 Y CB 0.305 38.888 38.460 0.205 0.000 1.190 331 Y HN 0.202 nan 8.280 nan 0.000 0.574 332 S N -0.788 115.152 115.700 0.400 0.000 2.387 332 S HA -0.296 4.174 4.470 0.000 0.000 0.230 332 S C 1.844 176.624 174.600 0.299 0.000 1.035 332 S CA 1.327 59.725 58.200 0.330 0.000 1.014 332 S CB -0.656 62.683 63.200 0.232 0.000 0.836 332 S HN 0.510 nan 8.310 nan 0.000 0.466 333 F N 2.178 122.225 119.950 0.162 0.000 2.216 333 F HA 0.145 4.672 4.527 0.000 0.000 0.300 333 F C 1.918 177.738 175.800 0.033 0.000 1.085 333 F CA 0.866 58.918 58.000 0.087 0.000 1.326 333 F CB -0.260 38.774 39.000 0.056 0.000 1.027 333 F HN 0.155 nan 8.300 nan 0.000 0.497 334 I N -1.234 119.401 120.570 0.108 0.000 2.394 334 I HA -0.260 3.910 4.170 0.000 0.000 0.251 334 I C 0.989 176.815 176.117 -0.485 0.000 1.136 334 I CA 1.103 62.261 61.300 -0.235 0.000 1.425 334 I CB -0.370 37.397 38.000 -0.388 0.000 1.079 334 I HN -0.001 nan 8.210 nan 0.000 0.425 335 F N 0.850 120.807 119.950 0.012 0.000 2.647 335 F HA 0.201 4.728 4.527 0.000 0.000 0.300 335 F C 2.033 177.797 175.800 -0.060 0.000 1.106 335 F CA -0.455 57.531 58.000 -0.023 0.000 1.313 335 F CB -0.339 38.666 39.000 0.009 0.000 1.007 335 F HN -0.044 nan 8.300 nan 0.000 0.536 336 R N -0.169 120.316 120.500 -0.025 0.000 2.139 336 R HA -0.137 4.203 4.340 0.000 0.000 0.243 336 R C 0.067 176.336 176.300 -0.052 0.000 1.145 336 R CA 1.908 57.961 56.100 -0.078 0.000 0.976 336 R CB -0.404 29.733 30.300 -0.271 0.000 0.866 336 R HN 0.165 nan 8.270 nan 0.000 0.449 337 D N 0.535 120.900 120.400 -0.059 0.000 2.593 337 D HA 0.237 4.877 4.640 0.000 0.000 0.241 337 D C 0.293 176.601 176.300 0.013 0.000 1.257 337 D CA 0.772 54.753 54.000 -0.032 0.000 0.828 337 D CB 1.099 41.864 40.800 -0.058 0.000 1.049 337 D HN 0.496 nan 8.370 nan 0.000 0.490 338 G N 0.000 108.844 108.800 0.073 0.000 5.446 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 338 G CA 0.000 45.174 45.100 0.124 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925