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 2dw7_1_L DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 4.941 124.850 119.914 -0.009 0.000 2.569 3 V HA 0.777 4.895 4.120 -0.003 0.000 0.301 3 V C -0.169 175.918 176.094 -0.012 0.000 1.044 3 V CA -0.604 61.689 62.300 -0.012 0.000 0.874 3 V CB 1.676 33.489 31.823 -0.017 0.000 1.002 3 V HN 0.924 nan 8.190 nan 0.000 0.424 4 R N 3.637 124.130 120.500 -0.011 0.000 2.594 4 R HA 0.593 4.931 4.340 -0.003 0.000 0.265 4 R C -2.008 174.286 176.300 -0.010 0.000 1.070 4 R CA -0.827 55.267 56.100 -0.010 0.000 0.909 4 R CB 1.960 32.256 30.300 -0.006 0.000 1.243 4 R HN 0.599 nan 8.270 nan 0.000 0.455 5 I N 4.331 124.895 120.570 -0.010 0.000 2.363 5 I HA 0.062 4.230 4.170 -0.003 0.000 0.292 5 I C 1.086 177.201 176.117 -0.004 0.000 1.075 5 I CA 0.202 61.496 61.300 -0.009 0.000 1.333 5 I CB 1.656 39.652 38.000 -0.007 0.000 1.415 5 I HN 0.473 nan 8.210 nan 0.000 0.502 6 V N 3.848 123.760 119.914 -0.003 0.000 3.235 6 V HA 0.127 4.245 4.120 -0.003 0.000 0.259 6 V C 0.382 176.478 176.094 0.003 0.000 1.133 6 V CA 0.865 63.165 62.300 0.001 0.000 1.128 6 V CB -0.643 31.182 31.823 0.002 0.000 0.757 6 V HN 0.810 nan 8.190 nan 0.000 0.469 7 D N -1.709 118.693 120.400 0.004 0.000 2.648 7 D HA 0.397 5.035 4.640 -0.003 0.000 0.244 7 D C -1.604 174.703 176.300 0.011 0.000 1.244 7 D CA -0.175 53.830 54.000 0.009 0.000 0.772 7 D CB 2.614 43.421 40.800 0.012 0.000 1.379 7 D HN -0.202 nan 8.370 nan 0.000 0.428 8 V N 2.977 122.902 119.914 0.018 0.000 2.439 8 V HA 0.468 4.586 4.120 -0.003 0.000 0.277 8 V C 0.043 176.157 176.094 0.033 0.000 1.008 8 V CA -0.686 61.630 62.300 0.027 0.000 0.846 8 V CB 1.313 33.155 31.823 0.031 0.000 1.031 8 V HN 0.373 nan 8.190 nan 0.000 0.441 9 R N 2.667 123.192 120.500 0.042 0.000 2.536 9 R HA 0.732 5.070 4.340 -0.003 0.000 0.279 9 R C -0.615 175.718 176.300 0.056 0.000 1.001 9 R CA -0.630 55.498 56.100 0.046 0.000 1.027 9 R CB 2.218 32.549 30.300 0.052 0.000 1.096 9 R HN 0.631 nan 8.270 nan 0.000 0.502 10 E N 2.283 122.510 120.200 0.044 0.000 2.321 10 E HA 0.301 4.649 4.350 -0.003 0.000 0.278 10 E C -1.818 174.797 176.600 0.024 0.000 0.902 10 E CA -0.852 55.572 56.400 0.040 0.000 0.758 10 E CB 1.970 31.691 29.700 0.035 0.000 1.213 10 E HN 0.367 nan 8.360 nan 0.000 0.426 11 I N 2.128 122.708 120.570 0.016 0.000 2.569 11 I HA 0.336 4.504 4.170 -0.003 0.000 0.290 11 I C -0.984 175.119 176.117 -0.022 0.000 1.088 11 I CA -0.185 61.116 61.300 0.001 0.000 1.047 11 I CB 2.226 40.229 38.000 0.005 0.000 1.237 11 I HN 0.359 nan 8.210 nan 0.000 0.421 12 T N 7.312 121.851 114.554 -0.025 0.000 2.794 12 T HA 0.363 4.711 4.350 -0.003 0.000 0.304 12 T C -0.109 174.562 174.700 -0.049 0.000 0.973 12 T CA -0.612 61.463 62.100 -0.041 0.000 0.972 12 T CB -0.125 68.729 68.868 -0.024 0.000 0.952 12 T HN 0.309 nan 8.240 nan 0.000 0.509 13 K N 4.600 124.942 120.400 -0.096 0.000 2.098 13 K HA 0.473 4.791 4.320 -0.003 0.000 0.261 13 K C -2.483 174.072 176.600 -0.076 0.000 0.987 13 K CA -2.492 53.749 56.287 -0.078 0.000 0.916 13 K CB 0.946 33.378 32.500 -0.113 0.000 1.039 13 K HN 0.288 nan 8.250 nan 0.000 0.455 14 P HA 0.461 nan 4.420 nan 0.000 0.285 14 P C -0.178 177.144 177.300 0.037 0.000 1.269 14 P CA -0.693 62.414 63.100 0.011 0.000 0.844 14 P CB 0.864 32.583 31.700 0.032 0.000 1.094 15 I N -2.586 118.020 120.570 0.060 0.000 2.772 15 I HA 0.273 4.441 4.170 -0.003 0.000 0.326 15 I C -0.485 175.742 176.117 0.183 0.000 1.461 15 I CA -0.444 60.935 61.300 0.131 0.000 0.815 15 I CB 0.300 38.378 38.000 0.131 0.000 1.942 15 I HN -0.090 nan 8.210 nan 0.000 0.579 16 S N 1.749 117.531 115.700 0.136 0.000 2.652 16 S HA 0.848 5.316 4.470 -0.003 0.000 0.270 16 S C 0.238 174.912 174.600 0.124 0.000 1.243 16 S CA -0.173 58.119 58.200 0.153 0.000 0.999 16 S CB 1.618 64.887 63.200 0.115 0.000 0.973 16 S HN 0.786 nan 8.310 nan 0.000 0.544 17 S N -0.370 115.413 115.700 0.138 0.000 2.633 17 S HA 0.357 4.825 4.470 -0.003 0.000 0.271 17 S C -3.232 171.442 174.600 0.124 0.000 1.112 17 S CA -1.065 57.198 58.200 0.104 0.000 0.828 17 S CB 0.788 64.002 63.200 0.025 0.000 1.086 17 S HN 0.303 nan 8.310 nan 0.000 0.461 18 P HA 0.289 nan 4.420 nan 0.000 0.247 18 P C 0.111 177.432 177.300 0.035 0.000 1.225 18 P CA -0.067 63.021 63.100 -0.021 0.000 0.768 18 P CB -0.263 31.253 31.700 -0.307 0.000 1.020 19 I N 0.546 121.192 120.570 0.127 0.000 3.055 19 I HA -0.108 4.060 4.170 -0.003 0.000 0.308 19 I C 1.022 177.267 176.117 0.214 0.000 1.224 19 I CA 1.025 62.353 61.300 0.047 0.000 1.443 19 I CB -0.138 37.547 38.000 -0.525 0.000 1.318 19 I HN -0.053 nan 8.210 nan 0.000 0.577 20 R N 3.953 124.690 120.500 0.395 0.000 2.561 20 R HA 0.450 4.788 4.340 -0.003 0.000 0.266 20 R C -1.399 175.310 176.300 0.682 0.000 1.091 20 R CA -0.734 55.675 56.100 0.515 0.000 0.927 20 R CB 1.061 31.572 30.300 0.352 0.000 1.240 20 R HN 0.800 nan 8.270 nan 0.000 0.449 21 N N 2.213 121.270 118.700 0.596 0.000 2.815 21 N HA 0.392 5.130 4.740 -0.003 0.000 0.315 21 N C 0.413 176.141 175.510 0.364 0.000 1.320 21 N CA -0.314 53.033 53.050 0.495 0.000 0.846 21 N CB 0.785 39.527 38.487 0.425 0.000 1.344 21 N HN 0.493 nan 8.380 nan 0.000 0.593 22 A N -1.482 121.506 122.820 0.280 0.000 2.076 22 A HA -0.117 4.200 4.320 -0.003 0.000 0.220 22 A C 1.355 179.016 177.584 0.128 0.000 1.160 22 A CA 1.126 53.250 52.037 0.145 0.000 0.653 22 A CB -1.076 17.956 19.000 0.054 0.000 0.801 22 A HN 0.720 nan 8.150 nan 0.000 0.455 23 Y N -2.610 117.746 120.300 0.093 0.000 2.539 23 Y HA 0.461 5.009 4.550 -0.004 0.000 0.284 23 Y C 0.278 176.228 175.900 0.085 0.000 1.134 23 Y CA -0.246 57.896 58.100 0.070 0.000 1.251 23 Y CB 0.636 39.124 38.460 0.046 0.000 1.260 23 Y HN 0.208 nan 8.280 nan 0.000 0.528 24 I N -0.111 120.679 120.570 0.368 0.000 3.174 24 I HA 0.218 4.386 4.170 -0.003 0.000 0.313 24 I C -1.476 174.806 176.117 0.274 0.000 1.155 24 I CA -0.902 60.542 61.300 0.240 0.000 0.977 24 I CB 1.997 40.040 38.000 0.072 0.000 1.248 24 I HN 0.131 nan 8.210 nan 0.000 0.453 25 D N 0.773 121.293 120.400 0.199 0.000 2.575 25 D HA 0.353 4.991 4.640 -0.003 0.000 0.236 25 D C -0.707 175.732 176.300 0.232 0.000 1.075 25 D CA -0.316 53.868 54.000 0.306 0.000 0.860 25 D CB 0.878 41.798 40.800 0.201 0.000 1.475 25 D HN 0.190 nan 8.370 nan 0.000 0.474 26 F N 0.884 120.873 119.950 0.065 0.000 2.701 26 F HA 0.203 4.727 4.527 -0.004 0.000 0.295 26 F C 2.077 177.906 175.800 0.049 0.000 1.165 26 F CA -0.341 57.681 58.000 0.036 0.000 1.399 26 F CB -0.464 38.555 39.000 0.032 0.000 0.996 26 F HN 0.387 nan 8.300 nan 0.000 0.513 27 T N -0.148 114.513 114.554 0.179 0.000 2.685 27 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 27 T C 1.820 176.591 174.700 0.118 0.000 1.034 27 T CA 1.553 63.728 62.100 0.126 0.000 1.149 27 T CB -0.016 68.906 68.868 0.091 0.000 0.860 27 T HN 0.070 nan 8.240 nan 0.000 0.449 28 K N -0.070 120.414 120.400 0.140 0.000 2.478 28 K HA 0.331 4.649 4.320 -0.003 0.000 0.205 28 K C 0.084 176.829 176.600 0.241 0.000 1.033 28 K CA -0.331 56.056 56.287 0.166 0.000 1.091 28 K CB 0.182 32.772 32.500 0.150 0.000 0.844 28 K HN 0.278 nan 8.250 nan 0.000 0.507 29 M N 2.346 122.016 119.600 0.116 0.000 2.251 29 M HA -0.031 4.447 4.480 -0.003 0.000 0.343 29 M C 0.271 176.580 176.300 0.016 0.000 1.245 29 M CA 0.660 55.915 55.300 -0.076 0.000 1.061 29 M CB 0.206 32.744 32.600 -0.103 0.000 1.723 29 M HN 0.329 nan 8.290 nan 0.000 0.449 30 T N 0.784 115.328 114.554 -0.016 0.000 2.804 30 T HA 0.863 5.211 4.350 -0.003 0.000 0.290 30 T C -0.485 174.157 174.700 -0.096 0.000 1.099 30 T CA -0.774 61.320 62.100 -0.011 0.000 1.011 30 T CB 1.810 70.715 68.868 0.063 0.000 1.291 30 T HN 0.745 nan 8.240 nan 0.000 0.523 31 T N -0.400 114.075 114.554 -0.131 0.000 2.885 31 T HA 0.581 4.929 4.350 -0.003 0.000 0.322 31 T C -1.433 173.169 174.700 -0.163 0.000 1.387 31 T CA -0.535 61.462 62.100 -0.171 0.000 1.041 31 T CB 1.708 70.408 68.868 -0.280 0.000 1.287 31 T HN 0.739 nan 8.240 nan 0.000 0.491 32 S N 2.369 118.008 115.700 -0.101 0.000 2.457 32 S HA 0.645 5.113 4.470 -0.003 0.000 0.289 32 S C -0.782 173.795 174.600 -0.038 0.000 1.163 32 S CA -0.582 57.580 58.200 -0.063 0.000 1.078 32 S CB 0.871 64.057 63.200 -0.024 0.000 0.987 32 S HN 0.622 nan 8.310 nan 0.000 0.482 33 L N 5.838 127.037 121.223 -0.040 0.000 2.272 33 L HA 0.646 4.984 4.340 -0.003 0.000 0.289 33 L C -0.927 175.990 176.870 0.079 0.000 1.032 33 L CA -0.179 54.679 54.840 0.029 0.000 0.810 33 L CB 0.997 43.050 42.059 -0.011 0.000 1.205 33 L HN 0.415 nan 8.230 nan 0.000 0.422 34 V N 4.171 124.164 119.914 0.131 0.000 2.715 34 V HA 0.915 5.033 4.120 -0.003 0.000 0.310 34 V C -0.175 176.038 176.094 0.198 0.000 1.054 34 V CA -0.448 61.930 62.300 0.130 0.000 0.928 34 V CB 1.683 33.562 31.823 0.094 0.000 1.007 34 V HN 0.934 nan 8.190 nan 0.000 0.437 35 A N 3.266 126.175 122.820 0.148 0.000 2.359 35 A HA 0.788 5.106 4.320 -0.003 0.000 0.303 35 A C -1.123 176.465 177.584 0.006 0.000 1.066 35 A CA -0.477 51.617 52.037 0.094 0.000 0.730 35 A CB 1.730 20.837 19.000 0.179 0.000 1.211 35 A HN 0.631 nan 8.150 nan 0.000 0.439 36 V N 3.903 123.780 119.914 -0.062 0.000 2.294 36 V HA 0.244 4.362 4.120 -0.003 0.000 0.272 36 V C -0.104 175.945 176.094 -0.075 0.000 1.027 36 V CA -0.385 61.891 62.300 -0.040 0.000 0.823 36 V CB 1.105 32.916 31.823 -0.021 0.000 1.030 36 V HN 0.636 nan 8.190 nan 0.000 0.457 37 V N 5.404 125.293 119.914 -0.042 0.000 2.432 37 V HA 0.415 4.533 4.120 -0.003 0.000 0.271 37 V C 0.800 176.881 176.094 -0.022 0.000 1.046 37 V CA -0.084 62.195 62.300 -0.034 0.000 0.945 37 V CB 1.321 33.140 31.823 -0.007 0.000 0.992 37 V HN 0.973 nan 8.190 nan 0.000 0.471 38 T N 0.309 114.849 114.554 -0.023 0.000 2.922 38 T HA 0.428 4.776 4.350 -0.003 0.000 0.281 38 T C 0.408 175.105 174.700 -0.005 0.000 1.005 38 T CA -0.201 61.890 62.100 -0.015 0.000 0.982 38 T CB 1.787 70.644 68.868 -0.019 0.000 1.158 38 T HN 0.660 nan 8.240 nan 0.000 0.566 39 D N -0.708 119.690 120.400 -0.003 0.000 2.398 39 D HA 0.132 4.770 4.640 -0.003 0.000 0.210 39 D C 0.325 176.627 176.300 0.003 0.000 1.094 39 D CA -0.279 53.722 54.000 0.002 0.000 0.839 39 D CB -0.469 40.331 40.800 0.001 0.000 0.963 39 D HN 0.346 nan 8.370 nan 0.000 0.506 40 V N 1.095 121.009 119.914 -0.000 0.000 2.614 40 V HA 0.215 4.333 4.120 -0.003 0.000 0.291 40 V C 0.310 176.408 176.094 0.007 0.000 1.049 40 V CA -0.752 61.548 62.300 0.001 0.000 1.038 40 V CB 1.784 33.605 31.823 -0.003 0.000 0.980 40 V HN 0.112 nan 8.190 nan 0.000 0.481 41 V N 6.910 126.830 119.914 0.009 0.000 2.448 41 V HA 0.679 4.797 4.120 -0.003 0.000 0.295 41 V C -0.481 175.622 176.094 0.015 0.000 1.025 41 V CA -0.543 61.766 62.300 0.015 0.000 0.859 41 V CB 1.478 33.310 31.823 0.016 0.000 0.988 41 V HN 0.879 nan 8.190 nan 0.000 0.431 42 R N 4.986 125.497 120.500 0.019 0.000 2.532 42 R HA 0.474 4.811 4.340 -0.003 0.000 0.297 42 R C -0.525 175.789 176.300 0.023 0.000 0.984 42 R CA -0.452 55.658 56.100 0.018 0.000 0.884 42 R CB 1.649 31.959 30.300 0.016 0.000 1.182 42 R HN 0.887 nan 8.270 nan 0.000 0.442 43 E N 1.038 121.249 120.200 0.020 0.000 2.553 43 E HA -0.199 4.149 4.350 -0.003 0.000 0.264 43 E C 0.580 177.196 176.600 0.027 0.000 1.068 43 E CA 0.982 57.395 56.400 0.023 0.000 0.774 43 E CB -1.450 28.265 29.700 0.025 0.000 1.349 43 E HN 1.155 nan 8.360 nan 0.000 0.404 44 G N 0.313 109.128 108.800 0.024 0.000 2.200 44 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.268 44 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.268 44 G C 0.272 175.192 174.900 0.033 0.000 0.986 44 G CA 1.472 46.587 45.100 0.026 0.000 0.677 44 G HN 0.356 nan 8.290 nan 0.000 0.532 45 K N 0.219 120.642 120.400 0.039 0.000 2.324 45 K HA 0.471 4.789 4.320 -0.003 0.000 0.253 45 K C 0.910 177.539 176.600 0.048 0.000 0.932 45 K CA -1.222 55.096 56.287 0.052 0.000 0.799 45 K CB 0.950 33.491 32.500 0.069 0.000 1.154 45 K HN 0.385 nan 8.250 nan 0.000 0.425 46 R N 2.149 122.679 120.500 0.049 0.000 2.537 46 R HA 0.124 4.462 4.340 -0.003 0.000 0.280 46 R C -0.253 176.073 176.300 0.044 0.000 1.058 46 R CA -0.579 55.544 56.100 0.039 0.000 1.057 46 R CB 0.757 31.078 30.300 0.035 0.000 0.973 46 R HN 0.257 nan 8.270 nan 0.000 0.438 47 V N 4.690 124.619 119.914 0.026 0.000 2.488 47 V HA 0.285 4.403 4.120 -0.003 0.000 0.277 47 V C -0.551 175.532 176.094 -0.018 0.000 1.046 47 V CA -0.246 62.066 62.300 0.018 0.000 0.986 47 V CB 1.171 32.999 31.823 0.010 0.000 0.989 47 V HN 0.629 nan 8.190 nan 0.000 0.475 48 V N 6.516 126.399 119.914 -0.053 0.000 2.531 48 V HA 0.688 4.806 4.120 -0.003 0.000 0.301 48 V C 0.666 176.516 176.094 -0.406 0.000 1.034 48 V CA -0.055 62.114 62.300 -0.218 0.000 0.865 48 V CB 1.593 33.264 31.823 -0.253 0.000 0.995 48 V HN 1.065 nan 8.190 nan 0.000 0.424 49 G N 2.941 111.540 108.800 -0.334 0.000 2.377 49 G HA2 0.601 4.559 3.960 -0.003 0.000 0.299 49 G HA3 0.601 4.559 3.960 -0.003 0.000 0.299 49 G C -1.489 173.213 174.900 -0.331 0.000 1.150 49 G CA -0.091 44.883 45.100 -0.210 0.000 0.847 49 G HN 0.464 nan 8.290 nan 0.000 0.501 50 Y N -0.312 120.166 120.300 0.296 0.000 2.570 50 Y HA 0.778 5.325 4.550 -0.003 0.000 0.345 50 Y C 0.676 176.765 175.900 0.316 0.000 1.014 50 Y CA -0.441 57.820 58.100 0.268 0.000 1.063 50 Y CB 2.812 41.423 38.460 0.252 0.000 1.272 50 Y HN 0.917 nan 8.280 nan 0.000 0.477 51 G N 0.672 109.675 108.800 0.337 0.000 2.547 51 G HA2 0.589 4.547 3.960 -0.003 0.000 0.291 51 G HA3 0.589 4.547 3.960 -0.003 0.000 0.291 51 G C -2.158 172.816 174.900 0.124 0.000 1.471 51 G CA -0.869 44.326 45.100 0.158 0.000 0.798 51 G HN 0.659 nan 8.290 nan 0.000 0.504 52 F N -0.715 119.216 119.950 -0.032 0.000 2.693 52 F HA 0.665 5.190 4.527 -0.003 0.000 0.309 52 F C -0.648 175.072 175.800 -0.134 0.000 1.129 52 F CA -1.640 56.293 58.000 -0.110 0.000 0.948 52 F CB 1.311 40.207 39.000 -0.172 0.000 1.315 52 F HN 0.612 nan 8.300 nan 0.000 0.447 53 N N 1.131 119.866 118.700 0.058 0.000 2.509 53 N HA 0.323 5.061 4.740 -0.003 0.000 0.287 53 N C -0.613 174.943 175.510 0.077 0.000 1.121 53 N CA -0.410 52.621 53.050 -0.031 0.000 0.977 53 N CB 1.710 40.159 38.487 -0.064 0.000 1.167 53 N HN 0.703 nan 8.380 nan 0.000 0.476 54 S N 0.836 116.582 115.700 0.077 0.000 2.572 54 S HA -0.022 4.446 4.470 -0.003 0.000 0.267 54 S C 0.715 175.302 174.600 -0.023 0.000 1.361 54 S CA -0.689 57.602 58.200 0.153 0.000 1.009 54 S CB 0.002 63.397 63.200 0.324 0.000 0.888 54 S HN 0.803 nan 8.310 nan 0.000 0.553 55 N N 0.093 118.662 118.700 -0.218 0.000 2.444 55 N HA 0.280 5.018 4.740 -0.003 0.000 0.255 55 N C 0.953 176.380 175.510 -0.139 0.000 1.255 55 N CA 0.343 53.133 53.050 -0.433 0.000 0.933 55 N CB 0.465 38.181 38.487 -1.285 0.000 1.143 55 N HN 0.840 nan 8.380 nan 0.000 0.453 56 G N 0.691 109.335 108.800 -0.259 0.000 2.308 56 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.221 56 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.221 56 G C 0.832 175.488 174.900 -0.407 0.000 1.032 56 G CA -0.095 44.811 45.100 -0.324 0.000 0.623 56 G HN 0.582 nan 8.290 nan 0.000 0.506 57 R N -0.120 120.202 120.500 -0.296 0.000 2.397 57 R HA 0.488 4.826 4.340 -0.003 0.000 0.241 57 R C 0.343 176.611 176.300 -0.053 0.000 0.914 57 R CA -0.139 55.851 56.100 -0.184 0.000 1.071 57 R CB -0.424 29.761 30.300 -0.191 0.000 1.116 57 R HN 0.784 nan 8.270 nan 0.000 0.524 58 Y N -0.896 119.317 120.300 -0.145 0.000 2.506 58 Y HA -0.200 4.348 4.550 -0.003 0.000 0.020 58 Y C 1.120 176.952 175.900 -0.114 0.000 1.702 58 Y CA 0.485 58.510 58.100 -0.125 0.000 1.419 58 Y CB -1.214 37.178 38.460 -0.112 0.000 2.065 58 Y HN 0.230 nan 8.280 nan 0.000 0.254 59 G N 0.754 109.606 108.800 0.087 0.000 2.606 59 G HA2 0.443 4.401 3.960 -0.003 0.000 0.252 59 G HA3 0.443 4.401 3.960 -0.003 0.000 0.252 59 G C -0.224 174.682 174.900 0.009 0.000 1.206 59 G CA -0.566 44.539 45.100 0.009 0.000 0.861 59 G HN 0.421 nan 8.290 nan 0.000 0.561 60 Q N 0.961 120.756 119.800 -0.008 0.000 2.217 60 Q HA 0.193 4.531 4.340 -0.003 0.000 0.340 60 Q C 1.680 177.689 176.000 0.015 0.000 0.893 60 Q CA 0.002 55.805 55.803 -0.000 0.000 1.142 60 Q CB 0.729 29.460 28.738 -0.012 0.000 1.288 60 Q HN 0.713 nan 8.270 nan 0.000 0.426 61 G N 0.883 109.687 108.800 0.006 0.000 2.491 61 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 61 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 61 G C 1.268 176.176 174.900 0.014 0.000 1.180 61 G CA 1.117 46.222 45.100 0.010 0.000 0.774 61 G HN 0.517 nan 8.290 nan 0.000 0.562 62 G N 0.896 109.699 108.800 0.004 0.000 2.514 62 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.217 62 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.217 62 G C 1.850 176.754 174.900 0.008 0.000 1.198 62 G CA 0.977 46.075 45.100 -0.002 0.000 0.780 62 G HN 0.427 nan 8.290 nan 0.000 0.565 63 L N 0.123 121.371 121.223 0.042 0.000 2.046 63 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 63 L C 2.928 179.895 176.870 0.162 0.000 1.077 63 L CA 0.714 55.613 54.840 0.098 0.000 0.747 63 L CB -0.370 41.816 42.059 0.212 0.000 0.896 63 L HN 0.237 nan 8.230 nan 0.000 0.432 64 I N -0.660 120.006 120.570 0.161 0.000 2.179 64 I HA -0.301 3.867 4.170 -0.003 0.000 0.242 64 I C 2.778 178.946 176.117 0.086 0.000 1.088 64 I CA 1.335 62.736 61.300 0.168 0.000 1.357 64 I CB -0.322 37.736 38.000 0.096 0.000 1.051 64 I HN 0.215 nan 8.210 nan 0.000 0.409 65 R N 0.918 121.440 120.500 0.036 0.000 2.078 65 R HA -0.142 4.196 4.340 -0.003 0.000 0.224 65 R C 2.211 178.492 176.300 -0.032 0.000 1.149 65 R CA 1.589 57.692 56.100 0.005 0.000 0.916 65 R CB -0.545 29.753 30.300 -0.003 0.000 0.821 65 R HN 0.356 nan 8.270 nan 0.000 0.434 66 E N -0.178 119.992 120.200 -0.050 0.000 2.219 66 E HA -0.219 4.129 4.350 -0.003 0.000 0.198 66 E C 1.988 178.489 176.600 -0.165 0.000 0.998 66 E CA 1.144 57.491 56.400 -0.089 0.000 0.818 66 E CB 0.070 29.724 29.700 -0.078 0.000 0.741 66 E HN 0.238 nan 8.360 nan 0.000 0.477 67 R N -1.631 118.713 120.500 -0.260 0.000 2.756 67 R HA 0.113 4.450 4.340 -0.003 0.000 0.170 67 R C 1.736 177.707 176.300 -0.549 0.000 0.800 67 R CA 0.032 55.831 56.100 -0.502 0.000 1.052 67 R CB 0.197 29.983 30.300 -0.856 0.000 1.437 67 R HN 0.046 nan 8.270 nan 0.000 0.607 68 F N 0.872 120.800 119.950 -0.035 0.000 2.270 68 F HA 0.198 4.723 4.527 -0.003 0.000 0.295 68 F C 2.353 178.132 175.800 -0.035 0.000 1.087 68 F CA 0.960 58.934 58.000 -0.044 0.000 1.365 68 F CB -0.553 38.418 39.000 -0.048 0.000 1.056 68 F HN 0.090 nan 8.300 nan 0.000 0.506 69 A N 0.490 123.376 122.820 0.110 0.000 1.877 69 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 69 A C 2.422 180.018 177.584 0.021 0.000 1.186 69 A CA 2.231 54.306 52.037 0.063 0.000 0.620 69 A CB -1.322 17.706 19.000 0.047 0.000 0.822 69 A HN 0.388 nan 8.150 nan 0.000 0.443 70 S N 0.146 115.839 115.700 -0.012 0.000 2.374 70 S HA -0.259 4.209 4.470 -0.003 0.000 0.227 70 S C 1.984 176.570 174.600 -0.023 0.000 1.037 70 S CA 1.535 59.718 58.200 -0.027 0.000 1.024 70 S CB -0.521 62.648 63.200 -0.053 0.000 0.861 70 S HN 0.601 nan 8.310 nan 0.000 0.456 71 R N 0.637 121.121 120.500 -0.028 0.000 2.115 71 R HA 0.187 4.525 4.340 -0.003 0.000 0.230 71 R C 2.331 178.632 176.300 0.003 0.000 1.111 71 R CA 1.531 57.621 56.100 -0.017 0.000 0.976 71 R CB -0.491 29.798 30.300 -0.018 0.000 0.870 71 R HN 0.484 nan 8.270 nan 0.000 0.445 72 I N 0.525 121.106 120.570 0.018 0.000 2.252 72 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 72 I C 2.048 178.170 176.117 0.008 0.000 1.102 72 I CA 1.227 62.538 61.300 0.019 0.000 1.385 72 I CB -0.154 37.863 38.000 0.029 0.000 1.064 72 I HN 0.152 nan 8.210 nan 0.000 0.414 73 L N 0.209 121.436 121.223 0.006 0.000 2.072 73 L HA -0.164 4.174 4.340 -0.003 0.000 0.205 73 L C 2.254 179.122 176.870 -0.003 0.000 1.079 73 L CA 1.384 56.225 54.840 0.001 0.000 0.752 73 L CB -0.584 41.476 42.059 0.001 0.000 0.906 73 L HN 0.218 nan 8.230 nan 0.000 0.436 74 E N 0.558 120.754 120.200 -0.006 0.000 2.409 74 E HA -0.008 4.340 4.350 -0.003 0.000 0.198 74 E C 0.933 177.529 176.600 -0.006 0.000 1.024 74 E CA 0.177 56.571 56.400 -0.009 0.000 0.861 74 E CB 0.001 29.692 29.700 -0.015 0.000 0.788 74 E HN 0.447 nan 8.360 nan 0.000 0.521 75 A N 1.702 124.520 122.820 -0.003 0.000 2.448 75 A HA -0.024 4.294 4.320 -0.003 0.000 0.239 75 A C 0.155 177.738 177.584 -0.002 0.000 1.080 75 A CA -0.260 51.776 52.037 -0.001 0.000 0.779 75 A CB 0.333 19.335 19.000 0.002 0.000 1.026 75 A HN -0.015 nan 8.150 nan 0.000 0.499 76 D N 1.330 121.729 120.400 -0.001 0.000 2.422 76 D HA 0.312 4.950 4.640 -0.003 0.000 0.227 76 D C -1.659 174.639 176.300 -0.002 0.000 1.190 76 D CA -1.961 52.038 54.000 -0.002 0.000 0.905 76 D CB 0.728 41.527 40.800 -0.001 0.000 1.034 76 D HN 0.096 nan 8.370 nan 0.000 0.507 77 P HA -0.209 nan 4.420 nan 0.000 0.219 77 P C 0.882 178.177 177.300 -0.007 0.000 1.151 77 P CA 1.302 64.399 63.100 -0.006 0.000 0.850 77 P CB 0.246 31.943 31.700 -0.006 0.000 0.784 78 K N -0.875 119.522 120.400 -0.005 0.000 2.504 78 K HA -0.029 4.289 4.320 -0.003 0.000 0.195 78 K C 1.210 177.807 176.600 -0.005 0.000 1.036 78 K CA 0.769 57.053 56.287 -0.005 0.000 0.984 78 K CB 0.006 32.504 32.500 -0.004 0.000 0.788 78 K HN 0.193 nan 8.250 nan 0.000 0.488 79 K N 0.312 120.710 120.400 -0.004 0.000 2.414 79 K HA 0.192 4.510 4.320 -0.003 0.000 0.204 79 K C 0.445 177.043 176.600 -0.002 0.000 1.026 79 K CA -0.021 56.265 56.287 -0.001 0.000 1.108 79 K CB 0.725 33.227 32.500 0.002 0.000 0.855 79 K HN 0.016 nan 8.250 nan 0.000 0.517 80 L N 1.311 122.529 121.223 -0.008 0.000 3.066 80 L HA 0.329 4.667 4.340 -0.003 0.000 0.265 80 L C -0.278 176.575 176.870 -0.028 0.000 1.232 80 L CA -0.104 54.728 54.840 -0.014 0.000 1.031 80 L CB 0.202 42.253 42.059 -0.014 0.000 1.379 80 L HN 0.015 nan 8.230 nan 0.000 0.563 81 L N -0.291 120.917 121.223 -0.024 0.000 2.313 81 L HA 0.449 4.787 4.340 -0.003 0.000 0.268 81 L C 0.087 176.939 176.870 -0.031 0.000 1.010 81 L CA -1.005 53.816 54.840 -0.031 0.000 0.814 81 L CB 1.208 43.253 42.059 -0.023 0.000 1.304 81 L HN 0.139 nan 8.230 nan 0.000 0.441 82 N N -0.375 118.303 118.700 -0.036 0.000 2.290 82 N HA 0.022 4.760 4.740 -0.003 0.000 0.269 82 N C 0.550 176.048 175.510 -0.020 0.000 1.295 82 N CA -0.433 52.598 53.050 -0.031 0.000 0.932 82 N CB 0.288 38.754 38.487 -0.034 0.000 1.128 82 N HN 0.460 nan 8.380 nan 0.000 0.532 83 E N -0.580 119.610 120.200 -0.016 0.000 2.038 83 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 83 E C 1.819 178.413 176.600 -0.010 0.000 1.000 83 E CA 1.916 58.309 56.400 -0.011 0.000 0.803 83 E CB -0.847 28.848 29.700 -0.009 0.000 0.750 83 E HN 0.724 nan 8.360 nan 0.000 0.448 84 A N -0.012 122.802 122.820 -0.011 0.000 2.070 84 A HA 0.022 4.340 4.320 -0.003 0.000 0.220 84 A C 1.876 179.454 177.584 -0.010 0.000 1.159 84 A CA 1.654 53.685 52.037 -0.009 0.000 0.656 84 A CB -0.576 18.419 19.000 -0.008 0.000 0.800 84 A HN 0.373 nan 8.150 nan 0.000 0.453 85 G N -0.047 108.745 108.800 -0.013 0.000 2.155 85 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.257 85 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.257 85 G C 0.235 175.126 174.900 -0.014 0.000 0.983 85 G CA 1.135 46.227 45.100 -0.014 0.000 0.676 85 G HN 0.907 nan 8.290 nan 0.000 0.528 86 D N -0.966 119.425 120.400 -0.015 0.000 2.369 86 D HA 0.301 4.939 4.640 -0.003 0.000 0.211 86 D C 0.677 176.966 176.300 -0.018 0.000 1.077 86 D CA 0.055 54.046 54.000 -0.014 0.000 0.842 86 D CB 0.411 41.205 40.800 -0.010 0.000 0.947 86 D HN 0.284 nan 8.370 nan 0.000 0.509 87 N N -0.291 118.393 118.700 -0.026 0.000 2.823 87 N HA 0.280 5.018 4.740 -0.003 0.000 0.251 87 N C -1.555 173.924 175.510 -0.052 0.000 1.392 87 N CA -0.633 52.395 53.050 -0.037 0.000 0.864 87 N CB 1.466 39.930 38.487 -0.038 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.795 121.977 121.223 -0.070 0.000 2.439 88 L HA 0.225 4.563 4.340 -0.003 0.000 0.269 88 L C 0.362 177.153 176.870 -0.132 0.000 1.179 88 L CA -0.167 54.620 54.840 -0.089 0.000 0.828 88 L CB 0.387 42.387 42.059 -0.099 0.000 1.106 88 L HN 0.468 nan 8.230 nan 0.000 0.467 89 D N 3.603 123.930 120.400 -0.122 0.000 2.412 89 D HA 0.213 4.851 4.640 -0.003 0.000 0.224 89 D C -1.825 174.355 176.300 -0.201 0.000 1.093 89 D CA -2.076 51.836 54.000 -0.147 0.000 0.850 89 D CB 1.881 42.634 40.800 -0.078 0.000 1.046 89 D HN 0.143 nan 8.370 nan 0.000 0.507 90 P HA -0.150 nan 4.420 nan 0.000 0.216 90 P C 0.802 178.019 177.300 -0.138 0.000 1.157 90 P CA 1.072 63.862 63.100 -0.516 0.000 0.880 90 P CB 0.375 31.252 31.700 -1.373 0.000 0.791 91 D N -0.693 119.664 120.400 -0.071 0.000 2.178 91 D HA -0.136 4.502 4.640 -0.003 0.000 0.201 91 D C 1.745 178.123 176.300 0.131 0.000 0.980 91 D CA 1.094 55.136 54.000 0.070 0.000 0.842 91 D CB -0.221 40.593 40.800 0.023 0.000 0.948 91 D HN 0.314 nan 8.370 nan 0.000 0.472 92 K N 0.449 120.880 120.400 0.052 0.000 2.103 92 K HA -0.032 4.286 4.320 -0.003 0.000 0.204 92 K C 2.232 178.878 176.600 0.078 0.000 1.052 92 K CA 0.375 56.698 56.287 0.060 0.000 0.945 92 K CB 0.154 32.663 32.500 0.015 0.000 0.722 92 K HN -0.021 nan 8.250 nan 0.000 0.443 93 V N 0.146 120.095 119.914 0.059 0.000 2.358 93 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 93 V C 1.889 178.053 176.094 0.118 0.000 1.047 93 V CA 1.486 63.820 62.300 0.057 0.000 1.035 93 V CB -0.479 31.352 31.823 0.014 0.000 0.658 93 V HN 0.448 nan 8.190 nan 0.000 0.452 94 W N 1.047 122.351 121.300 0.007 0.000 2.333 94 W HA -0.225 4.433 4.660 -0.003 0.000 0.316 94 W C 2.546 179.096 176.519 0.051 0.000 1.215 94 W CA 2.446 59.818 57.345 0.046 0.000 1.278 94 W CB -0.425 29.075 29.460 0.066 0.000 1.154 94 W HN 0.186 nan 8.180 nan 0.000 0.486 95 A N 0.511 123.552 122.820 0.368 0.000 1.948 95 A HA -0.159 4.159 4.320 -0.003 0.000 0.220 95 A C 2.044 179.656 177.584 0.047 0.000 1.177 95 A CA 2.741 54.911 52.037 0.222 0.000 0.636 95 A CB -1.580 17.549 19.000 0.215 0.000 0.815 95 A HN 0.440 nan 8.150 nan 0.000 0.449 96 A N 0.484 123.331 122.820 0.046 0.000 1.908 96 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 96 A C 2.267 179.849 177.584 -0.003 0.000 1.181 96 A CA 2.071 54.119 52.037 0.018 0.000 0.627 96 A CB -0.674 18.341 19.000 0.024 0.000 0.818 96 A HN 0.865 nan 8.150 nan 0.000 0.445 97 M N -3.192 116.390 119.600 -0.030 0.000 2.595 97 M HA 0.240 4.718 4.480 -0.003 0.000 0.248 97 M C 1.041 177.373 176.300 0.053 0.000 1.119 97 M CA 0.960 56.284 55.300 0.039 0.000 1.079 97 M CB 0.039 32.684 32.600 0.075 0.000 1.472 97 M HN 0.112 nan 8.290 nan 0.000 0.501 98 M N 2.128 121.630 119.600 -0.163 0.000 2.383 98 M HA 0.382 4.860 4.480 -0.003 0.000 0.247 98 M C 0.575 176.846 176.300 -0.048 0.000 1.117 98 M CA -0.406 54.783 55.300 -0.185 0.000 0.995 98 M CB -0.586 31.655 32.600 -0.598 0.000 1.480 98 M HN 0.415 nan 8.290 nan 0.000 0.485 99 I N -0.398 120.162 120.570 -0.017 0.000 2.692 99 I HA 0.114 4.282 4.170 -0.003 0.000 0.284 99 I C 0.195 176.311 176.117 -0.002 0.000 1.159 99 I CA -0.001 61.298 61.300 -0.001 0.000 1.423 99 I CB 0.204 38.203 38.000 -0.001 0.000 1.380 99 I HN 0.288 nan 8.210 nan 0.000 0.580 100 N N 2.164 120.866 118.700 0.003 0.000 2.776 100 N HA -0.166 4.572 4.740 -0.003 0.000 0.250 100 N C -0.802 174.712 175.510 0.007 0.000 1.112 100 N CA 0.928 53.977 53.050 -0.002 0.000 0.733 100 N CB -0.988 37.486 38.487 -0.021 0.000 1.097 100 N HN 0.718 nan 8.380 nan 0.000 0.558 101 E N 0.976 121.194 120.200 0.031 0.000 2.129 101 E HA 0.262 4.610 4.350 -0.003 0.000 0.268 101 E C 0.338 176.970 176.600 0.053 0.000 0.900 101 E CA -0.346 56.091 56.400 0.062 0.000 0.755 101 E CB 1.283 31.050 29.700 0.112 0.000 1.117 101 E HN 0.146 nan 8.360 nan 0.000 0.410 102 K N 3.198 123.624 120.400 0.043 0.000 2.258 102 K HA 0.209 4.527 4.320 -0.003 0.000 0.264 102 K C -1.804 174.816 176.600 0.034 0.000 1.007 102 K CA -1.199 55.107 56.287 0.031 0.000 0.941 102 K CB 0.129 32.639 32.500 0.016 0.000 0.966 102 K HN 0.309 nan 8.250 nan 0.000 0.480 103 P HA 0.036 nan 4.420 nan 0.000 0.271 103 P C 0.286 177.538 177.300 -0.080 0.000 1.233 103 P CA 0.016 63.132 63.100 0.026 0.000 0.789 103 P CB 0.397 32.123 31.700 0.044 0.000 0.951 104 G N -0.242 108.418 108.800 -0.233 0.000 2.750 104 G HA2 0.163 4.121 3.960 -0.003 0.000 0.228 104 G HA3 0.163 4.121 3.960 -0.003 0.000 0.228 104 G C 0.459 175.029 174.900 -0.550 0.000 1.367 104 G CA 0.328 45.172 45.100 -0.426 0.000 0.871 104 G HN 1.256 nan 8.290 nan 0.000 0.560 105 G N -1.561 107.049 108.800 -0.317 0.000 2.323 105 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.292 105 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.292 105 G C 0.355 175.216 174.900 -0.065 0.000 1.040 105 G CA 1.084 46.103 45.100 -0.135 0.000 0.942 105 G HN 1.684 nan 8.290 nan 0.000 0.506 106 H N 0.292 119.482 119.070 0.199 0.000 3.220 106 H HA 0.467 5.021 4.556 -0.003 0.000 0.225 106 H C 1.072 176.534 175.328 0.223 0.000 1.869 106 H CA 0.758 56.983 56.048 0.296 0.000 1.428 106 H CB -0.026 29.963 29.762 0.379 0.000 1.792 106 H HN 0.674 nan 8.280 nan 0.000 0.595 107 G N 0.043 108.947 108.800 0.173 0.000 2.660 107 G HA2 0.352 4.310 3.960 -0.003 0.000 0.294 107 G HA3 0.352 4.310 3.960 -0.003 0.000 0.294 107 G C -0.034 174.821 174.900 -0.075 0.000 1.369 107 G CA -0.660 44.460 45.100 0.033 0.000 0.912 107 G HN 0.180 nan 8.290 nan 0.000 0.479 108 E N -0.337 119.751 120.200 -0.187 0.000 4.312 108 E HA -0.413 3.935 4.350 -0.003 0.000 0.192 108 E C 2.094 178.602 176.600 -0.152 0.000 1.286 108 E CA 2.335 58.648 56.400 -0.145 0.000 2.287 108 E CB -0.957 28.713 29.700 -0.050 0.000 1.864 108 E HN 0.891 nan 8.360 nan 0.000 0.348 109 R N 1.866 122.324 120.500 -0.071 0.000 2.193 109 R HA 0.002 4.340 4.340 -0.003 0.000 0.229 109 R C 2.215 178.276 176.300 -0.397 0.000 1.110 109 R CA 2.181 58.244 56.100 -0.062 0.000 0.988 109 R CB -0.547 29.875 30.300 0.203 0.000 0.871 109 R HN 0.381 nan 8.270 nan 0.000 0.458 110 S N 0.515 115.860 115.700 -0.592 0.000 2.423 110 S HA -0.038 4.430 4.470 -0.003 0.000 0.231 110 S C 1.973 176.166 174.600 -0.678 0.000 1.014 110 S CA 0.895 58.346 58.200 -1.247 0.000 0.965 110 S CB -0.163 62.354 63.200 -1.138 0.000 0.785 110 S HN 0.168 nan 8.310 nan 0.000 0.495 111 V N 2.144 121.774 119.914 -0.474 0.000 2.407 111 V HA 0.039 4.157 4.120 -0.003 0.000 0.245 111 V C 3.101 179.057 176.094 -0.229 0.000 1.041 111 V CA 1.344 63.449 62.300 -0.324 0.000 1.040 111 V CB -1.389 30.261 31.823 -0.288 0.000 0.671 111 V HN 0.628 nan 8.190 nan 0.000 0.455 112 A N 0.190 122.875 122.820 -0.224 0.000 1.858 112 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 112 A C 2.382 179.829 177.584 -0.229 0.000 1.190 112 A CA 2.190 54.133 52.037 -0.156 0.000 0.617 112 A CB -0.790 18.180 19.000 -0.050 0.000 0.827 112 A HN 0.309 nan 8.150 nan 0.000 0.443 113 V N 0.041 119.696 119.914 -0.432 0.000 2.343 113 V HA -0.171 3.947 4.120 -0.003 0.000 0.247 113 V C 2.807 178.861 176.094 -0.067 0.000 1.051 113 V CA 1.909 64.002 62.300 -0.345 0.000 1.036 113 V CB -1.507 30.085 31.823 -0.385 0.000 0.654 113 V HN 0.631 nan 8.190 nan 0.000 0.451 114 G N -0.977 107.776 108.800 -0.078 0.000 2.418 114 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.217 114 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.217 114 G C 1.796 176.699 174.900 0.006 0.000 1.158 114 G CA 1.592 46.705 45.100 0.021 0.000 0.771 114 G HN 0.450 nan 8.290 nan 0.000 0.545 115 T N 0.192 114.716 114.554 -0.049 0.000 2.857 115 T HA 0.037 4.385 4.350 -0.003 0.000 0.266 115 T C 2.437 177.151 174.700 0.024 0.000 1.048 115 T CA 0.892 62.967 62.100 -0.041 0.000 1.139 115 T CB -0.213 68.626 68.868 -0.049 0.000 0.874 115 T HN 0.262 nan 8.240 nan 0.000 0.455 116 I N 1.321 121.910 120.570 0.032 0.000 2.252 116 I HA -0.106 4.062 4.170 -0.003 0.000 0.245 116 I C 2.572 178.760 176.117 0.118 0.000 1.102 116 I CA 1.600 62.939 61.300 0.065 0.000 1.385 116 I CB -0.405 37.622 38.000 0.046 0.000 1.064 116 I HN 0.394 nan 8.210 nan 0.000 0.414 117 D N 1.199 121.699 120.400 0.167 0.000 2.149 117 D HA -0.272 4.366 4.640 -0.003 0.000 0.198 117 D C 2.247 178.761 176.300 0.355 0.000 0.990 117 D CA 1.476 55.661 54.000 0.309 0.000 0.839 117 D CB -0.009 41.045 40.800 0.424 0.000 0.948 117 D HN 0.302 nan 8.370 nan 0.000 0.460 118 M N 0.490 120.221 119.600 0.218 0.000 2.080 118 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 118 M C 2.291 178.734 176.300 0.239 0.000 1.068 118 M CA 2.073 57.483 55.300 0.184 0.000 1.109 118 M CB -0.116 32.508 32.600 0.040 0.000 1.342 118 M HN 0.090 nan 8.290 nan 0.000 0.405 119 A N -0.494 122.443 122.820 0.195 0.000 1.902 119 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 119 A C 2.035 179.697 177.584 0.130 0.000 1.181 119 A CA 1.836 53.976 52.037 0.173 0.000 0.623 119 A CB -1.131 17.940 19.000 0.119 0.000 0.818 119 A HN 0.438 nan 8.150 nan 0.000 0.443 120 V N -2.115 117.871 119.914 0.120 0.000 2.287 120 V HA -0.306 3.811 4.120 -0.003 0.000 0.248 120 V C 2.277 178.378 176.094 0.012 0.000 1.053 120 V CA 2.014 64.331 62.300 0.029 0.000 1.027 120 V CB -1.060 30.752 31.823 -0.019 0.000 0.646 120 V HN 0.801 nan 8.190 nan 0.000 0.447 121 W N 0.245 121.578 121.300 0.054 0.000 2.388 121 W HA -0.134 4.524 4.660 -0.003 0.000 0.294 121 W C 2.351 178.886 176.519 0.026 0.000 1.212 121 W CA 1.540 58.909 57.345 0.041 0.000 1.271 121 W CB -0.469 29.016 29.460 0.041 0.000 1.126 121 W HN 0.313 nan 8.180 nan 0.000 0.535 122 D N -0.101 120.451 120.400 0.254 0.000 2.104 122 D HA -0.198 4.440 4.640 -0.003 0.000 0.194 122 D C 2.188 178.548 176.300 0.101 0.000 0.994 122 D CA 2.144 56.241 54.000 0.161 0.000 0.830 122 D CB -0.459 40.460 40.800 0.198 0.000 0.959 122 D HN -0.002 nan 8.370 nan 0.000 0.452 123 A N -0.093 122.765 122.820 0.063 0.000 1.858 123 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 123 A C 2.593 180.180 177.584 0.007 0.000 1.190 123 A CA 1.763 53.807 52.037 0.013 0.000 0.617 123 A CB -0.970 18.018 19.000 -0.019 0.000 0.827 123 A HN 0.195 nan 8.150 nan 0.000 0.443 124 V N 0.030 119.938 119.914 -0.010 0.000 2.282 124 V HA -0.314 3.804 4.120 -0.003 0.000 0.249 124 V C 3.053 179.156 176.094 0.016 0.000 1.057 124 V CA 2.179 64.459 62.300 -0.035 0.000 1.032 124 V CB -1.321 30.424 31.823 -0.129 0.000 0.645 124 V HN 0.635 nan 8.190 nan 0.000 0.447 125 A N -0.483 122.377 122.820 0.067 0.000 1.902 125 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 125 A C 2.297 179.894 177.584 0.021 0.000 1.181 125 A CA 1.937 54.008 52.037 0.057 0.000 0.623 125 A CB -0.417 18.627 19.000 0.074 0.000 0.818 125 A HN 0.560 nan 8.150 nan 0.000 0.443 126 K N -0.417 119.998 120.400 0.026 0.000 2.057 126 K HA -0.021 4.297 4.320 -0.003 0.000 0.207 126 K C 1.744 178.350 176.600 0.008 0.000 1.049 126 K CA 1.491 57.788 56.287 0.018 0.000 0.931 126 K CB -0.352 32.166 32.500 0.029 0.000 0.714 126 K HN 0.515 nan 8.250 nan 0.000 0.440 127 I N 0.865 121.438 120.570 0.004 0.000 2.361 127 I HA -0.237 3.931 4.170 -0.003 0.000 0.251 127 I C 2.142 178.257 176.117 -0.004 0.000 1.133 127 I CA 0.924 62.222 61.300 -0.003 0.000 1.413 127 I CB -0.200 37.793 38.000 -0.012 0.000 1.073 127 I HN 0.143 nan 8.210 nan 0.000 0.424 128 A N 0.199 123.017 122.820 -0.002 0.000 2.218 128 A HA 0.302 4.620 4.320 -0.003 0.000 0.209 128 A C 1.829 179.409 177.584 -0.008 0.000 1.168 128 A CA 0.680 52.715 52.037 -0.004 0.000 0.804 128 A CB -0.500 18.501 19.000 0.002 0.000 0.834 128 A HN 0.522 nan 8.150 nan 0.000 0.482 129 G N -0.326 108.469 108.800 -0.008 0.000 2.198 129 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.260 129 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.260 129 G C 0.054 174.936 174.900 -0.031 0.000 1.025 129 G CA 0.894 45.986 45.100 -0.014 0.000 0.769 129 G HN 0.628 nan 8.290 nan 0.000 0.507 130 K N -0.488 119.886 120.400 -0.043 0.000 2.400 130 K HA 0.550 4.868 4.320 -0.003 0.000 0.246 130 K C -3.022 173.502 176.600 -0.127 0.000 0.995 130 K CA -2.382 53.852 56.287 -0.088 0.000 0.840 130 K CB 2.417 34.865 32.500 -0.087 0.000 1.293 130 K HN -0.100 nan 8.250 nan 0.000 0.445 131 P HA 0.025 nan 4.420 nan 0.000 0.276 131 P C 0.447 177.556 177.300 -0.318 0.000 1.230 131 P CA -0.390 62.517 63.100 -0.322 0.000 0.776 131 P CB 0.579 31.892 31.700 -0.645 0.000 0.888 132 L N 5.167 126.320 121.223 -0.116 0.000 2.021 132 L HA -0.226 4.112 4.340 -0.003 0.000 0.215 132 L C 1.837 178.698 176.870 -0.015 0.000 1.074 132 L CA 2.162 56.996 54.840 -0.010 0.000 0.760 132 L CB -1.605 40.484 42.059 0.050 0.000 0.889 132 L HN 0.446 nan 8.230 nan 0.000 0.433 133 F N -1.197 118.748 119.950 -0.009 0.000 2.216 133 F HA -0.086 4.439 4.527 -0.003 0.000 0.300 133 F C 2.208 178.012 175.800 0.007 0.000 1.085 133 F CA 0.943 58.932 58.000 -0.017 0.000 1.326 133 F CB -0.897 38.092 39.000 -0.019 0.000 1.027 133 F HN -0.055 nan 8.300 nan 0.000 0.497 134 R N 0.856 121.023 120.500 -0.554 0.000 2.073 134 R HA -0.014 4.324 4.340 -0.003 0.000 0.229 134 R C 2.242 178.492 176.300 -0.084 0.000 1.120 134 R CA 1.158 57.081 56.100 -0.294 0.000 0.967 134 R CB -1.284 28.755 30.300 -0.434 0.000 0.862 134 R HN 0.405 nan 8.270 nan 0.000 0.436 135 L N 1.204 122.382 121.223 -0.076 0.000 2.083 135 L HA -0.090 4.248 4.340 -0.003 0.000 0.209 135 L C 2.136 179.071 176.870 0.108 0.000 1.083 135 L CA 1.463 56.322 54.840 0.032 0.000 0.752 135 L CB -0.538 41.561 42.059 0.067 0.000 0.899 135 L HN 0.093 nan 8.230 nan 0.000 0.433 136 L N -0.986 120.298 121.223 0.101 0.000 1.994 136 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 136 L C 2.639 179.604 176.870 0.158 0.000 1.071 136 L CA 1.344 56.258 54.840 0.124 0.000 0.745 136 L CB -0.724 41.339 42.059 0.005 0.000 0.892 136 L HN 0.388 nan 8.230 nan 0.000 0.431 137 A N -0.389 122.495 122.820 0.107 0.000 1.908 137 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 137 A C 2.092 179.759 177.584 0.138 0.000 1.181 137 A CA 1.935 54.040 52.037 0.113 0.000 0.627 137 A CB -0.557 18.510 19.000 0.112 0.000 0.818 137 A HN 0.478 nan 8.150 nan 0.000 0.445 138 E N -0.636 119.629 120.200 0.109 0.000 2.038 138 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 138 E C 2.302 178.967 176.600 0.108 0.000 1.000 138 E CA 1.421 57.875 56.400 0.090 0.000 0.803 138 E CB -0.202 29.535 29.700 0.062 0.000 0.750 138 E HN 0.557 nan 8.360 nan 0.000 0.448 139 R N -0.311 120.275 120.500 0.144 0.000 2.159 139 R HA -0.145 4.193 4.340 -0.003 0.000 0.237 139 R C 1.668 177.997 176.300 0.047 0.000 1.131 139 R CA 1.223 57.392 56.100 0.116 0.000 0.982 139 R CB -0.208 30.201 30.300 0.180 0.000 0.868 139 R HN 0.275 nan 8.270 nan 0.000 0.453 140 H N -1.360 117.743 119.070 0.054 0.000 2.551 140 H HA 0.220 4.774 4.556 -0.003 0.000 0.271 140 H C 0.773 176.124 175.328 0.038 0.000 0.984 140 H CA 0.553 56.628 56.048 0.044 0.000 1.164 140 H CB 0.855 30.645 29.762 0.046 0.000 1.437 140 H HN 0.358 nan 8.280 nan 0.000 0.550 141 G N 1.008 109.884 108.800 0.127 0.000 2.298 141 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.287 141 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.287 141 G C 0.057 175.011 174.900 0.090 0.000 1.075 141 G CA 0.507 45.657 45.100 0.084 0.000 0.960 141 G HN 0.560 nan 8.290 nan 0.000 0.502 142 V N -4.715 115.261 119.914 0.103 0.000 3.181 142 V HA 0.928 5.046 4.120 -0.003 0.000 0.308 142 V C -0.494 175.648 176.094 0.080 0.000 1.214 142 V CA -1.974 60.378 62.300 0.086 0.000 1.053 142 V CB 2.180 34.057 31.823 0.091 0.000 1.069 142 V HN 0.122 nan 8.190 nan 0.000 0.441 143 K N 1.877 122.320 120.400 0.071 0.000 2.211 143 K HA 0.787 5.105 4.320 -0.003 0.000 0.275 143 K C 0.239 176.892 176.600 0.088 0.000 1.024 143 K CA 0.080 56.412 56.287 0.075 0.000 0.887 143 K CB 1.491 34.028 32.500 0.062 0.000 1.084 143 K HN 1.160 nan 8.250 nan 0.000 0.463 144 A N 3.062 125.955 122.820 0.122 0.000 2.366 144 A HA 0.186 4.504 4.320 -0.003 0.000 0.250 144 A C 0.175 177.826 177.584 0.113 0.000 1.099 144 A CA -0.194 51.934 52.037 0.152 0.000 0.794 144 A CB 0.184 19.371 19.000 0.312 0.000 1.056 144 A HN 0.732 nan 8.150 nan 0.000 0.499 145 N N -0.092 118.645 118.700 0.061 0.000 2.549 145 N HA 0.331 5.069 4.740 -0.003 0.000 0.281 145 N C -2.545 172.915 175.510 -0.082 0.000 1.084 145 N CA -1.583 51.476 53.050 0.015 0.000 0.862 145 N CB 1.811 40.314 38.487 0.027 0.000 1.333 145 N HN 0.073 nan 8.380 nan 0.000 0.523 146 P HA -0.053 nan 4.420 nan 0.000 0.219 146 P C -0.017 177.188 177.300 -0.159 0.000 1.146 146 P CA 0.906 63.868 63.100 -0.231 0.000 0.808 146 P CB 0.257 31.898 31.700 -0.097 0.000 0.779 147 R N 0.560 121.025 120.500 -0.059 0.000 2.242 147 R HA 0.279 4.617 4.340 -0.003 0.000 0.334 147 R C -1.056 175.299 176.300 0.092 0.000 1.071 147 R CA -0.206 55.902 56.100 0.012 0.000 0.922 147 R CB 0.198 30.508 30.300 0.017 0.000 1.023 147 R HN -0.096 nan 8.270 nan 0.000 0.458 148 V N 6.221 126.180 119.914 0.076 0.000 2.495 148 V HA 0.244 4.362 4.120 -0.003 0.000 0.298 148 V C -0.175 175.947 176.094 0.047 0.000 1.031 148 V CA -0.906 61.443 62.300 0.081 0.000 0.871 148 V CB 1.439 33.254 31.823 -0.013 0.000 0.988 148 V HN 0.581 nan 8.190 nan 0.000 0.432 149 F N 6.830 126.699 119.950 -0.134 0.000 2.484 149 F HA 0.572 5.097 4.527 -0.003 0.000 0.360 149 F C 0.028 175.709 175.800 -0.199 0.000 1.101 149 F CA -0.001 57.713 58.000 -0.477 0.000 1.251 149 F CB 0.897 39.704 39.000 -0.322 0.000 1.132 149 F HN 0.396 nan 8.300 nan 0.000 0.570 150 V N 4.535 123.783 119.914 -1.110 0.000 2.925 150 V HA 0.616 4.734 4.120 -0.003 0.000 0.311 150 V C -1.553 174.034 176.094 -0.844 0.000 1.104 150 V CA -1.027 60.814 62.300 -0.765 0.000 0.954 150 V CB 1.122 32.830 31.823 -0.193 0.000 1.022 150 V HN 0.903 nan 8.190 nan 0.000 0.427 151 Y N 1.753 121.617 120.300 -0.727 0.000 2.536 151 Y HA 0.967 5.515 4.550 -0.003 0.000 0.347 151 Y C -0.099 175.333 175.900 -0.780 0.000 1.000 151 Y CA -1.064 56.646 58.100 -0.650 0.000 1.051 151 Y CB 1.769 39.876 38.460 -0.589 0.000 1.259 151 Y HN 1.066 nan 8.280 nan 0.000 0.468 152 A N 2.267 124.485 122.820 -1.005 0.000 2.289 152 A HA 0.789 5.106 4.320 -0.003 0.000 0.298 152 A C -0.464 176.599 177.584 -0.868 0.000 1.208 152 A CA -0.203 51.003 52.037 -1.384 0.000 0.845 152 A CB -0.417 17.423 19.000 -1.934 0.000 1.125 152 A HN 1.301 nan 8.150 nan 0.000 0.517 153 A N 2.376 124.728 122.820 -0.780 0.000 2.288 153 A HA 0.845 5.162 4.320 -0.003 0.000 0.320 153 A C 0.566 178.052 177.584 -0.163 0.000 1.217 153 A CA 0.267 52.097 52.037 -0.345 0.000 0.840 153 A CB 0.770 19.608 19.000 -0.270 0.000 1.179 153 A HN 2.015 nan 8.150 nan 0.000 0.504 154 G N 0.434 109.188 108.800 -0.077 0.000 2.929 154 G HA2 0.545 4.503 3.960 -0.003 0.000 0.123 154 G HA3 0.545 4.503 3.960 -0.003 0.000 0.123 154 G C 0.649 175.522 174.900 -0.044 0.000 1.212 154 G CA 0.630 45.803 45.100 0.122 0.000 1.238 154 G HN 2.171 nan 8.290 nan 0.000 0.617 155 G N -0.512 108.325 108.800 0.063 0.000 2.273 155 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.280 155 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.280 155 G C 0.164 174.947 174.900 -0.196 0.000 1.047 155 G CA 0.830 45.890 45.100 -0.068 0.000 0.869 155 G HN 0.744 nan 8.290 nan 0.000 0.502 156 Y N -1.448 118.806 120.300 -0.076 0.000 2.281 156 Y HA 0.510 5.058 4.550 -0.003 0.000 0.337 156 Y C 1.045 176.905 175.900 -0.066 0.000 1.304 156 Y CA -0.349 57.718 58.100 -0.054 0.000 1.465 156 Y CB 0.509 38.983 38.460 0.023 0.000 1.350 156 Y HN 0.224 nan 8.280 nan 0.000 0.575 157 Y N 0.904 121.387 120.300 0.304 0.000 2.336 157 Y HA 0.256 4.804 4.550 -0.004 0.000 0.335 157 Y C -0.640 175.432 175.900 0.287 0.000 1.046 157 Y CA -0.348 57.892 58.100 0.232 0.000 1.198 157 Y CB 0.289 38.856 38.460 0.179 0.000 1.182 157 Y HN 0.415 nan 8.280 nan 0.000 0.502 158 Y N 5.200 125.637 120.300 0.229 0.000 2.477 158 Y HA 0.455 5.002 4.550 -0.004 0.000 0.347 158 Y C -2.448 173.524 175.900 0.119 0.000 0.981 158 Y CA -3.075 55.111 58.100 0.143 0.000 1.033 158 Y CB 1.958 40.467 38.460 0.082 0.000 1.245 158 Y HN 0.421 nan 8.280 nan 0.000 0.455 159 P HA 0.144 nan 4.420 nan 0.000 0.262 159 P C 0.489 177.833 177.300 0.072 0.000 1.199 159 P CA 1.519 64.573 63.100 -0.075 0.000 0.763 159 P CB 0.546 32.127 31.700 -0.197 0.000 0.790 160 G N 2.408 111.268 108.800 0.100 0.000 2.159 160 G HA2 -0.265 3.692 3.960 -0.003 0.000 0.256 160 G HA3 -0.265 3.692 3.960 -0.003 0.000 0.256 160 G C 0.162 175.146 174.900 0.140 0.000 0.977 160 G CA 0.104 45.270 45.100 0.110 0.000 0.652 160 G HN 0.716 nan 8.290 nan 0.000 0.531 161 K N 0.803 121.315 120.400 0.186 0.000 2.276 161 K HA 0.559 4.877 4.320 -0.003 0.000 0.285 161 K C 0.987 177.654 176.600 0.111 0.000 1.062 161 K CA 0.222 56.602 56.287 0.155 0.000 0.918 161 K CB 0.263 32.888 32.500 0.207 0.000 1.055 161 K HN 0.291 nan 8.250 nan 0.000 0.477 162 G N 2.670 111.511 108.800 0.069 0.000 2.705 162 G HA2 0.223 4.181 3.960 -0.003 0.000 0.299 162 G HA3 0.223 4.181 3.960 -0.003 0.000 0.299 162 G C 0.814 175.733 174.900 0.033 0.000 1.315 162 G CA -0.773 44.359 45.100 0.055 0.000 1.045 162 G HN 0.634 nan 8.290 nan 0.000 0.517 163 L N 0.370 121.609 121.223 0.026 0.000 2.079 163 L HA -0.177 4.160 4.340 -0.003 0.000 0.210 163 L C 3.283 180.151 176.870 -0.004 0.000 1.081 163 L CA 1.873 56.718 54.840 0.009 0.000 0.752 163 L CB -0.645 41.419 42.059 0.009 0.000 0.896 163 L HN 0.678 nan 8.230 nan 0.000 0.433 164 S N 0.278 115.977 115.700 -0.002 0.000 2.365 164 S HA -0.292 4.176 4.470 -0.003 0.000 0.221 164 S C 1.946 176.531 174.600 -0.026 0.000 1.037 164 S CA 1.591 59.784 58.200 -0.012 0.000 1.060 164 S CB -0.641 62.555 63.200 -0.006 0.000 0.974 164 S HN 0.328 nan 8.310 nan 0.000 0.427 165 M N 1.053 120.639 119.600 -0.023 0.000 2.117 165 M HA 0.037 4.515 4.480 -0.003 0.000 0.262 165 M C 2.454 178.718 176.300 -0.060 0.000 1.065 165 M CA 1.330 56.603 55.300 -0.045 0.000 1.114 165 M CB -0.584 31.995 32.600 -0.035 0.000 1.361 165 M HN 0.319 nan 8.290 nan 0.000 0.408 166 L N 0.021 121.220 121.223 -0.039 0.000 1.990 166 L HA -0.302 4.036 4.340 -0.003 0.000 0.213 166 L C 2.810 179.643 176.870 -0.061 0.000 1.072 166 L CA 1.621 56.433 54.840 -0.046 0.000 0.755 166 L CB -0.358 41.681 42.059 -0.034 0.000 0.889 166 L HN 0.305 nan 8.230 nan 0.000 0.432 167 R N -0.497 119.973 120.500 -0.050 0.000 2.096 167 R HA -0.185 4.153 4.340 -0.003 0.000 0.240 167 R C 2.124 178.377 176.300 -0.078 0.000 1.139 167 R CA 1.556 57.625 56.100 -0.052 0.000 0.952 167 R CB -1.031 29.246 30.300 -0.038 0.000 0.854 167 R HN 0.559 nan 8.270 nan 0.000 0.436 168 G N 1.053 109.801 108.800 -0.087 0.000 2.459 168 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.217 168 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.217 168 G C 1.298 176.085 174.900 -0.189 0.000 1.183 168 G CA 1.003 46.034 45.100 -0.115 0.000 0.776 168 G HN 0.484 nan 8.290 nan 0.000 0.552 169 E N -0.398 119.669 120.200 -0.223 0.000 2.049 169 E HA -0.223 4.125 4.350 -0.003 0.000 0.198 169 E C 2.575 178.815 176.600 -0.599 0.000 1.007 169 E CA 1.527 57.688 56.400 -0.399 0.000 0.809 169 E CB -0.177 29.368 29.700 -0.258 0.000 0.749 169 E HN 0.285 nan 8.360 nan 0.000 0.450 170 M N 0.414 119.860 119.600 -0.258 0.000 2.065 170 M HA -0.144 4.334 4.480 -0.003 0.000 0.259 170 M C 2.448 178.695 176.300 -0.089 0.000 1.069 170 M CA 1.488 56.744 55.300 -0.073 0.000 1.110 170 M CB -1.255 31.350 32.600 0.010 0.000 1.328 170 M HN 0.072 nan 8.290 nan 0.000 0.405 171 R N 0.770 121.208 120.500 -0.103 0.000 2.105 171 R HA -0.087 4.251 4.340 -0.003 0.000 0.239 171 R C 2.175 178.424 176.300 -0.086 0.000 1.135 171 R CA 2.104 58.165 56.100 -0.066 0.000 0.967 171 R CB -1.453 28.808 30.300 -0.065 0.000 0.861 171 R HN 0.438 nan 8.270 nan 0.000 0.442 172 G N -0.885 107.795 108.800 -0.200 0.000 2.440 172 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.218 172 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.218 172 G C 1.005 175.850 174.900 -0.091 0.000 1.154 172 G CA 1.108 46.084 45.100 -0.207 0.000 0.767 172 G HN 0.385 nan 8.290 nan 0.000 0.552 173 Y N 0.113 120.440 120.300 0.046 0.000 2.200 173 Y HA 0.065 4.612 4.550 -0.003 0.000 0.290 173 Y C 2.724 178.746 175.900 0.204 0.000 1.137 173 Y CA 0.238 58.431 58.100 0.155 0.000 1.163 173 Y CB -0.920 37.547 38.460 0.012 0.000 0.988 173 Y HN 0.048 nan 8.280 nan 0.000 0.518 174 L N 0.156 121.518 121.223 0.233 0.000 2.079 174 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 174 L C 1.869 178.781 176.870 0.071 0.000 1.081 174 L CA 1.719 56.641 54.840 0.135 0.000 0.752 174 L CB -0.905 41.197 42.059 0.070 0.000 0.896 174 L HN 0.138 nan 8.230 nan 0.000 0.433 175 D N -0.669 119.760 120.400 0.048 0.000 2.221 175 D HA -0.175 4.463 4.640 -0.003 0.000 0.204 175 D C 2.208 178.509 176.300 0.001 0.000 0.982 175 D CA 0.920 54.927 54.000 0.011 0.000 0.857 175 D CB -0.068 40.728 40.800 -0.006 0.000 0.934 175 D HN 0.269 nan 8.370 nan 0.000 0.475 176 R N -0.945 119.573 120.500 0.031 0.000 2.310 176 R HA 0.174 4.512 4.340 -0.003 0.000 0.202 176 R C 1.013 177.179 176.300 -0.223 0.000 0.933 176 R CA 0.561 56.631 56.100 -0.051 0.000 1.054 176 R CB 0.545 30.874 30.300 0.049 0.000 0.985 176 R HN 0.193 nan 8.270 nan 0.000 0.489 177 G N -0.627 108.075 108.800 -0.164 0.000 2.168 177 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.197 177 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.197 177 G C -0.572 174.190 174.900 -0.231 0.000 0.997 177 G CA -0.625 44.349 45.100 -0.210 0.000 0.658 177 G HN 0.173 nan 8.290 nan 0.000 0.513 178 Y N 1.624 121.906 120.300 -0.030 0.000 2.336 178 Y HA 0.373 4.921 4.550 -0.004 0.000 0.335 178 Y C 1.488 177.358 175.900 -0.050 0.000 1.046 178 Y CA -0.153 57.908 58.100 -0.063 0.000 1.198 178 Y CB 0.677 39.100 38.460 -0.062 0.000 1.182 178 Y HN 0.378 nan 8.280 nan 0.000 0.502 179 N N 0.578 119.341 118.700 0.105 0.000 2.203 179 N HA 0.265 5.003 4.740 -0.003 0.000 0.207 179 N C -1.224 174.248 175.510 -0.063 0.000 1.130 179 N CA 0.002 53.073 53.050 0.035 0.000 0.861 179 N CB 0.582 39.102 38.487 0.056 0.000 1.005 179 N HN 0.208 nan 8.380 nan 0.000 0.507 180 V N 1.277 121.133 119.914 -0.098 0.000 2.697 180 V HA 0.344 4.462 4.120 -0.003 0.000 0.300 180 V C -0.304 175.637 176.094 -0.255 0.000 1.115 180 V CA -0.986 61.135 62.300 -0.299 0.000 0.912 180 V CB 1.548 33.074 31.823 -0.497 0.000 1.024 180 V HN 0.110 nan 8.190 nan 0.000 0.431 181 V N 1.492 121.254 119.914 -0.255 0.000 3.046 181 V HA 0.844 4.962 4.120 -0.003 0.000 0.316 181 V C -0.613 175.334 176.094 -0.245 0.000 1.104 181 V CA -1.021 61.140 62.300 -0.231 0.000 1.006 181 V CB 2.159 33.931 31.823 -0.085 0.000 1.058 181 V HN 0.886 nan 8.190 nan 0.000 0.440 182 K N 2.093 122.377 120.400 -0.193 0.000 2.422 182 K HA 0.841 5.159 4.320 -0.003 0.000 0.251 182 K C -0.959 175.573 176.600 -0.113 0.000 0.933 182 K CA -0.858 55.335 56.287 -0.157 0.000 0.798 182 K CB 2.205 34.669 32.500 -0.061 0.000 1.238 182 K HN 1.029 nan 8.250 nan 0.000 0.428 183 M N 0.665 120.203 119.600 -0.105 0.000 2.619 183 M HA 0.575 5.053 4.480 -0.003 0.000 0.297 183 M C -1.263 174.948 176.300 -0.148 0.000 1.229 183 M CA -1.136 54.081 55.300 -0.138 0.000 0.860 183 M CB 1.952 34.483 32.600 -0.115 0.000 1.741 183 M HN 0.149 nan 8.290 nan 0.000 0.462 184 K N 2.496 122.739 120.400 -0.260 0.000 2.227 184 K HA 0.664 4.982 4.320 -0.003 0.000 0.280 184 K C -0.773 175.770 176.600 -0.095 0.000 1.041 184 K CA -0.295 55.873 56.287 -0.200 0.000 0.905 184 K CB 0.718 33.040 32.500 -0.297 0.000 1.068 184 K HN 0.737 nan 8.250 nan 0.000 0.470 185 I N -1.958 118.683 120.570 0.120 0.000 3.023 185 I HA 0.758 4.926 4.170 -0.003 0.000 0.312 185 I C 0.706 177.026 176.117 0.338 0.000 1.056 185 I CA -0.791 60.687 61.300 0.297 0.000 1.033 185 I CB 2.059 40.238 38.000 0.298 0.000 1.233 185 I HN 0.620 nan 8.210 nan 0.000 0.462 186 G N 1.814 110.869 108.800 0.425 0.000 2.143 186 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.249 186 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.249 186 G C 0.680 175.702 174.900 0.203 0.000 0.981 186 G CA 0.220 45.531 45.100 0.352 0.000 0.665 186 G HN 1.370 nan 8.290 nan 0.000 0.528 187 G N -0.931 107.910 108.800 0.067 0.000 3.126 187 G HA2 0.743 4.701 3.960 -0.003 0.000 0.224 187 G HA3 0.743 4.701 3.960 -0.003 0.000 0.224 187 G C 0.380 174.934 174.900 -0.576 0.000 1.142 187 G CA 1.518 46.252 45.100 -0.611 0.000 0.759 187 G HN 1.819 nan 8.290 nan 0.000 0.550 188 A N -0.456 122.273 122.820 -0.152 0.000 2.605 188 A HA 0.728 5.046 4.320 -0.003 0.000 0.294 188 A C -3.035 174.623 177.584 0.122 0.000 1.062 188 A CA -1.148 50.875 52.037 -0.023 0.000 0.682 188 A CB 0.555 19.560 19.000 0.008 0.000 1.278 188 A HN -0.049 nan 8.150 nan 0.000 0.410 189 P HA -0.127 nan 4.420 nan 0.000 0.267 189 P C 1.168 178.526 177.300 0.096 0.000 1.145 189 P CA 0.616 63.764 63.100 0.079 0.000 0.753 189 P CB 0.301 32.025 31.700 0.040 0.000 0.748 190 I N 2.701 123.284 120.570 0.022 0.000 2.194 190 I HA -0.326 3.841 4.170 -0.003 0.000 0.246 190 I C 1.772 177.806 176.117 -0.138 0.000 1.093 190 I CA 1.748 62.922 61.300 -0.210 0.000 1.355 190 I CB 0.052 37.724 38.000 -0.546 0.000 1.046 190 I HN 0.341 nan 8.210 nan 0.000 0.413 191 E N 0.545 120.702 120.200 -0.070 0.000 2.110 191 E HA -0.289 4.059 4.350 -0.003 0.000 0.193 191 E C 1.973 178.581 176.600 0.013 0.000 0.988 191 E CA 1.319 57.700 56.400 -0.032 0.000 0.804 191 E CB -0.246 29.442 29.700 -0.019 0.000 0.745 191 E HN 0.625 nan 8.360 nan 0.000 0.458 192 E N 0.565 120.792 120.200 0.045 0.000 2.085 192 E HA -0.186 4.161 4.350 -0.003 0.000 0.194 192 E C 1.573 178.233 176.600 0.101 0.000 0.994 192 E CA 1.193 57.640 56.400 0.078 0.000 0.801 192 E CB 0.120 29.884 29.700 0.106 0.000 0.743 192 E HN 0.164 nan 8.360 nan 0.000 0.453 193 D N -0.281 120.201 120.400 0.136 0.000 2.219 193 D HA -0.152 4.486 4.640 -0.003 0.000 0.205 193 D C 1.975 178.308 176.300 0.054 0.000 0.970 193 D CA 0.560 54.659 54.000 0.166 0.000 0.851 193 D CB -0.089 40.908 40.800 0.329 0.000 0.943 193 D HN 0.165 nan 8.370 nan 0.000 0.488 194 R N 0.161 120.666 120.500 0.008 0.000 2.075 194 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 194 R C 2.159 178.429 176.300 -0.050 0.000 1.126 194 R CA 0.864 56.947 56.100 -0.028 0.000 0.963 194 R CB 0.044 30.352 30.300 0.014 0.000 0.858 194 R HN 0.022 nan 8.270 nan 0.000 0.435 195 M N 0.521 120.117 119.600 -0.007 0.000 2.062 195 M HA -0.121 4.357 4.480 -0.003 0.000 0.259 195 M C 2.218 178.503 176.300 -0.024 0.000 1.076 195 M CA 1.691 56.987 55.300 -0.006 0.000 1.122 195 M CB -1.197 31.414 32.600 0.019 0.000 1.312 195 M HN 0.115 nan 8.290 nan 0.000 0.412 196 R N 0.075 120.576 120.500 0.001 0.000 2.174 196 R HA -0.151 4.187 4.340 -0.003 0.000 0.253 196 R C 2.105 178.371 176.300 -0.057 0.000 1.165 196 R CA 1.323 57.417 56.100 -0.010 0.000 0.984 196 R CB -0.626 29.686 30.300 0.021 0.000 0.873 196 R HN 0.414 nan 8.270 nan 0.000 0.456 197 I N 0.234 120.745 120.570 -0.099 0.000 2.406 197 I HA -0.162 4.006 4.170 -0.003 0.000 0.249 197 I C 1.937 177.916 176.117 -0.230 0.000 1.122 197 I CA 1.046 62.237 61.300 -0.181 0.000 1.431 197 I CB -0.232 37.602 38.000 -0.277 0.000 1.087 197 I HN 0.214 nan 8.210 nan 0.000 0.424 198 E N 1.340 121.410 120.200 -0.216 0.000 2.072 198 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 198 E C 2.339 178.898 176.600 -0.069 0.000 0.985 198 E CA 1.208 57.522 56.400 -0.143 0.000 0.801 198 E CB -0.119 29.548 29.700 -0.055 0.000 0.750 198 E HN 0.474 nan 8.360 nan 0.000 0.452 199 A N 1.324 124.111 122.820 -0.055 0.000 1.842 199 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 199 A C 2.555 180.117 177.584 -0.037 0.000 1.206 199 A CA 1.789 53.805 52.037 -0.034 0.000 0.630 199 A CB -1.090 17.893 19.000 -0.027 0.000 0.839 199 A HN 0.130 nan 8.150 nan 0.000 0.447 200 V N -0.530 119.356 119.914 -0.048 0.000 2.453 200 V HA -0.245 3.873 4.120 -0.003 0.000 0.252 200 V C 2.489 178.561 176.094 -0.037 0.000 1.068 200 V CA 2.027 64.302 62.300 -0.042 0.000 1.070 200 V CB -0.806 30.987 31.823 -0.050 0.000 0.664 200 V HN 0.506 nan 8.190 nan 0.000 0.461 201 L N -0.189 121.005 121.223 -0.049 0.000 2.179 201 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 201 L C 2.361 179.228 176.870 -0.005 0.000 1.096 201 L CA 2.038 56.861 54.840 -0.029 0.000 0.779 201 L CB -0.427 41.606 42.059 -0.045 0.000 0.922 201 L HN 0.491 nan 8.230 nan 0.000 0.443 202 E N -0.620 119.575 120.200 -0.008 0.000 2.008 202 E HA -0.276 4.072 4.350 -0.003 0.000 0.191 202 E C 2.030 178.629 176.600 -0.001 0.000 0.986 202 E CA 1.041 57.443 56.400 0.003 0.000 0.807 202 E CB -0.185 29.516 29.700 0.003 0.000 0.766 202 E HN 0.346 nan 8.360 nan 0.000 0.450 203 E N 1.059 121.254 120.200 -0.009 0.000 2.164 203 E HA -0.249 4.099 4.350 -0.003 0.000 0.206 203 E C 2.009 178.605 176.600 -0.006 0.000 1.032 203 E CA 2.428 58.822 56.400 -0.011 0.000 0.832 203 E CB -0.610 29.078 29.700 -0.020 0.000 0.742 203 E HN 0.665 nan 8.360 nan 0.000 0.460 204 I N -3.971 116.597 120.570 -0.004 0.000 3.059 204 I HA 0.237 4.405 4.170 -0.003 0.000 0.270 204 I C 1.724 177.845 176.117 0.005 0.000 1.238 204 I CA 0.584 61.885 61.300 0.001 0.000 1.478 204 I CB -0.667 37.332 38.000 -0.001 0.000 1.097 204 I HN 0.230 nan 8.210 nan 0.000 0.455 205 G N 2.989 111.793 108.800 0.008 0.000 2.690 205 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.334 205 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.334 205 G C 0.752 175.663 174.900 0.017 0.000 1.250 205 G CA 1.019 46.127 45.100 0.014 0.000 0.994 205 G HN 0.549 nan 8.290 nan 0.000 0.549 206 K N 0.927 121.337 120.400 0.016 0.000 2.399 206 K HA 0.224 4.542 4.320 -0.003 0.000 0.204 206 K C 0.599 177.208 176.600 0.015 0.000 1.023 206 K CA 0.247 56.545 56.287 0.019 0.000 1.127 206 K CB 0.568 33.079 32.500 0.019 0.000 0.856 206 K HN 0.365 nan 8.250 nan 0.000 0.514 207 D N 0.745 121.152 120.400 0.012 0.000 2.350 207 D HA 0.090 4.728 4.640 -0.003 0.000 0.213 207 D C 0.220 176.525 176.300 0.009 0.000 1.031 207 D CA 0.346 54.353 54.000 0.011 0.000 0.861 207 D CB 0.807 41.613 40.800 0.011 0.000 0.926 207 D HN 0.195 nan 8.370 nan 0.000 0.520 208 A N 0.056 122.877 122.820 0.000 0.000 2.601 208 A HA 0.522 4.840 4.320 -0.003 0.000 0.291 208 A C -1.363 176.196 177.584 -0.041 0.000 1.075 208 A CA -0.708 51.315 52.037 -0.023 0.000 0.671 208 A CB 1.558 20.549 19.000 -0.015 0.000 1.277 208 A HN -0.100 nan 8.150 nan 0.000 0.417 209 Q N -0.336 119.400 119.800 -0.107 0.000 2.301 209 Q HA 0.640 4.978 4.340 -0.003 0.000 0.267 209 Q C -1.381 174.530 176.000 -0.148 0.000 1.035 209 Q CA -0.862 54.883 55.803 -0.096 0.000 0.856 209 Q CB 2.575 31.249 28.738 -0.106 0.000 1.337 209 Q HN 0.651 nan 8.270 nan 0.000 0.450 210 L N 1.161 122.345 121.223 -0.066 0.000 2.325 210 L HA 0.799 5.137 4.340 -0.003 0.000 0.278 210 L C -1.489 175.321 176.870 -0.100 0.000 1.023 210 L CA -0.229 54.553 54.840 -0.097 0.000 0.811 210 L CB 1.650 43.678 42.059 -0.053 0.000 1.249 210 L HN 0.704 nan 8.230 nan 0.000 0.431 211 A N 4.512 127.193 122.820 -0.232 0.000 2.355 211 A HA 0.759 5.077 4.320 -0.003 0.000 0.317 211 A C -1.061 176.453 177.584 -0.117 0.000 1.094 211 A CA -0.320 51.523 52.037 -0.323 0.000 0.764 211 A CB 1.531 19.894 19.000 -1.063 0.000 1.230 211 A HN 1.026 nan 8.150 nan 0.000 0.448 212 V N -0.466 119.493 119.914 0.076 0.000 2.667 212 V HA 0.822 4.940 4.120 -0.003 0.000 0.308 212 V C -0.955 175.295 176.094 0.260 0.000 1.048 212 V CA -0.693 61.688 62.300 0.136 0.000 0.928 212 V CB 1.838 33.745 31.823 0.139 0.000 1.004 212 V HN 0.794 nan 8.190 nan 0.000 0.444 213 D N 2.713 123.215 120.400 0.170 0.000 2.542 213 D HA 0.659 5.297 4.640 -0.003 0.000 0.252 213 D C 0.396 176.723 176.300 0.046 0.000 1.222 213 D CA 0.029 54.122 54.000 0.154 0.000 0.895 213 D CB 2.060 42.951 40.800 0.152 0.000 1.207 213 D HN 0.843 nan 8.370 nan 0.000 0.558 214 A N 3.731 126.515 122.820 -0.059 0.000 2.251 214 A HA 0.085 4.403 4.320 -0.003 0.000 0.209 214 A C 0.956 178.372 177.584 -0.280 0.000 1.187 214 A CA -0.045 51.777 52.037 -0.358 0.000 0.823 214 A CB -0.356 18.087 19.000 -0.928 0.000 0.846 214 A HN 0.749 nan 8.150 nan 0.000 0.486 215 N N -1.050 117.596 118.700 -0.091 0.000 2.708 215 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 215 N C 0.818 176.338 175.510 0.017 0.000 1.097 215 N CA 1.189 54.245 53.050 0.009 0.000 0.710 215 N CB -1.527 37.036 38.487 0.128 0.000 1.032 215 N HN 1.307 nan 8.380 nan 0.000 0.551 216 G N -0.051 108.687 108.800 -0.103 0.000 2.283 216 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.280 216 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.280 216 G C 0.862 175.789 174.900 0.045 0.000 1.029 216 G CA 1.084 46.151 45.100 -0.055 0.000 0.840 216 G HN 0.573 nan 8.290 nan 0.000 0.505 217 R N -0.840 119.584 120.500 -0.126 0.000 2.173 217 R HA 0.307 4.645 4.340 -0.003 0.000 0.208 217 R C 0.989 177.310 176.300 0.035 0.000 1.035 217 R CA 0.206 56.245 56.100 -0.101 0.000 1.004 217 R CB -0.144 30.062 30.300 -0.156 0.000 0.917 217 R HN 0.261 nan 8.270 nan 0.000 0.462 218 F N 1.595 121.520 119.950 -0.042 0.000 2.418 218 F HA 0.220 4.745 4.527 -0.004 0.000 0.341 218 F C 0.771 176.557 175.800 -0.022 0.000 1.120 218 F CA -1.651 56.324 58.000 -0.042 0.000 1.232 218 F CB -0.083 38.889 39.000 -0.046 0.000 1.175 218 F HN 0.105 nan 8.300 nan 0.000 0.569 219 N N 1.158 119.972 118.700 0.189 0.000 2.448 219 N HA 0.256 4.994 4.740 -0.003 0.000 0.274 219 N C 0.748 176.312 175.510 0.090 0.000 1.239 219 N CA -0.691 52.417 53.050 0.096 0.000 0.982 219 N CB 0.098 38.617 38.487 0.052 0.000 1.199 219 N HN 0.444 nan 8.380 nan 0.000 0.576 220 L N -0.246 121.012 121.223 0.058 0.000 1.989 220 L HA -0.126 4.212 4.340 -0.003 0.000 0.211 220 L C 1.848 178.726 176.870 0.014 0.000 1.071 220 L CA 1.932 56.803 54.840 0.052 0.000 0.749 220 L CB -0.952 41.136 42.059 0.048 0.000 0.890 220 L HN 0.697 nan 8.230 nan 0.000 0.431 221 E N -1.322 118.872 120.200 -0.009 0.000 2.051 221 E HA -0.200 4.147 4.350 -0.003 0.000 0.192 221 E C 1.949 178.511 176.600 -0.064 0.000 0.991 221 E CA 1.796 58.165 56.400 -0.051 0.000 0.799 221 E CB -0.231 29.445 29.700 -0.041 0.000 0.748 221 E HN 0.559 nan 8.360 nan 0.000 0.449 222 T N 0.151 114.669 114.554 -0.060 0.000 2.746 222 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 222 T C 1.885 176.480 174.700 -0.175 0.000 1.039 222 T CA 1.181 63.189 62.100 -0.153 0.000 1.142 222 T CB -0.519 68.201 68.868 -0.246 0.000 0.866 222 T HN 0.364 nan 8.240 nan 0.000 0.444 223 G N 1.167 109.968 108.800 0.002 0.000 2.422 223 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.218 223 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.218 223 G C 1.514 176.534 174.900 0.199 0.000 1.146 223 G CA 0.438 45.670 45.100 0.219 0.000 0.769 223 G HN 0.490 nan 8.290 nan 0.000 0.547 224 I N 1.077 121.664 120.570 0.028 0.000 2.353 224 I HA -0.081 4.087 4.170 -0.003 0.000 0.248 224 I C 3.269 179.347 176.117 -0.065 0.000 1.119 224 I CA 0.734 61.968 61.300 -0.110 0.000 1.417 224 I CB -0.200 37.530 38.000 -0.449 0.000 1.078 224 I HN 0.241 nan 8.210 nan 0.000 0.421 225 A N 0.486 123.270 122.820 -0.061 0.000 1.865 225 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 225 A C 2.178 179.740 177.584 -0.037 0.000 1.191 225 A CA 1.642 53.637 52.037 -0.070 0.000 0.623 225 A CB -1.171 17.771 19.000 -0.096 0.000 0.826 225 A HN 0.401 nan 8.150 nan 0.000 0.444 226 Y N -0.150 120.084 120.300 -0.110 0.000 2.274 226 Y HA -0.100 4.448 4.550 -0.004 0.000 0.290 226 Y C 2.842 178.720 175.900 -0.036 0.000 1.145 226 Y CA 0.950 59.009 58.100 -0.068 0.000 1.203 226 Y CB -0.203 38.231 38.460 -0.042 0.000 0.984 226 Y HN 0.369 nan 8.280 nan 0.000 0.533 227 A N 0.195 123.144 122.820 0.216 0.000 1.877 227 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 227 A C 2.127 179.883 177.584 0.287 0.000 1.186 227 A CA 1.778 53.988 52.037 0.288 0.000 0.620 227 A CB -0.452 18.816 19.000 0.446 0.000 0.822 227 A HN 0.380 nan 8.150 nan 0.000 0.443 228 K N -1.142 119.358 120.400 0.166 0.000 2.147 228 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 228 K C 2.134 178.776 176.600 0.071 0.000 1.049 228 K CA 1.420 57.775 56.287 0.114 0.000 0.936 228 K CB -0.205 32.323 32.500 0.046 0.000 0.722 228 K HN 0.512 nan 8.250 nan 0.000 0.446 229 M N 0.554 120.181 119.600 0.046 0.000 2.160 229 M HA -0.069 4.409 4.480 -0.003 0.000 0.264 229 M C 1.709 178.113 176.300 0.173 0.000 1.073 229 M CA 1.437 56.765 55.300 0.048 0.000 1.142 229 M CB -0.190 32.377 32.600 -0.055 0.000 1.358 229 M HN 0.054 nan 8.290 nan 0.000 0.422 230 L N 1.335 122.671 121.223 0.189 0.000 2.093 230 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 230 L C 2.631 179.715 176.870 0.357 0.000 1.085 230 L CA 1.745 56.762 54.840 0.294 0.000 0.755 230 L CB -1.167 40.928 42.059 0.060 0.000 0.904 230 L HN 0.452 nan 8.230 nan 0.000 0.435 231 R N -1.142 119.531 120.500 0.288 0.000 2.293 231 R HA -0.109 4.229 4.340 -0.003 0.000 0.219 231 R C 0.907 177.191 176.300 -0.027 0.000 1.091 231 R CA 1.267 57.418 56.100 0.085 0.000 1.004 231 R CB -0.567 29.751 30.300 0.030 0.000 0.865 231 R HN 0.279 nan 8.270 nan 0.000 0.469 232 D N -0.054 120.278 120.400 -0.114 0.000 2.355 232 D HA -0.002 4.636 4.640 -0.003 0.000 0.218 232 D C -0.361 175.673 176.300 -0.444 0.000 1.004 232 D CA 0.748 54.554 54.000 -0.324 0.000 0.880 232 D CB 0.085 40.597 40.800 -0.480 0.000 0.911 232 D HN 0.221 nan 8.370 nan 0.000 0.528 233 Y N 0.176 120.500 120.300 0.039 0.000 2.446 233 Y HA 0.310 4.859 4.550 -0.002 0.000 0.338 233 Y C -1.714 174.217 175.900 0.052 0.000 1.055 233 Y CA -2.673 55.454 58.100 0.044 0.000 1.101 233 Y CB 1.047 39.538 38.460 0.052 0.000 1.221 233 Y HN -0.221 nan 8.280 nan 0.000 0.460 234 P HA 0.080 nan 4.420 nan 0.000 0.225 234 P C -0.784 176.622 177.300 0.176 0.000 1.768 234 P CA 0.036 63.224 63.100 0.146 0.000 0.943 234 P CB -0.266 31.502 31.700 0.114 0.000 1.936 235 L N 0.545 121.894 121.223 0.211 0.000 2.452 235 L HA 0.131 4.469 4.340 -0.003 0.000 0.267 235 L C 1.784 178.816 176.870 0.271 0.000 1.188 235 L CA 0.027 55.003 54.840 0.228 0.000 0.821 235 L CB -0.790 41.433 42.059 0.274 0.000 1.102 235 L HN 0.055 nan 8.230 nan 0.000 0.470 236 F N 1.839 121.817 119.950 0.047 0.000 2.187 236 F HA 0.024 4.549 4.527 -0.003 0.000 0.295 236 F C 0.151 176.130 175.800 0.298 0.000 1.091 236 F CA 0.659 58.686 58.000 0.045 0.000 1.308 236 F CB 0.267 39.120 39.000 -0.245 0.000 1.030 236 F HN 0.556 nan 8.300 nan 0.000 0.487 237 W N -1.701 119.748 121.300 0.250 0.000 3.161 237 W HA 0.345 5.003 4.660 -0.004 0.000 0.314 237 W C -2.470 174.234 176.519 0.308 0.000 1.245 237 W CA -2.234 55.263 57.345 0.253 0.000 1.191 237 W CB -0.503 29.065 29.460 0.181 0.000 1.392 237 W HN -0.137 nan 8.180 nan 0.000 0.568 238 Y N 3.361 123.975 120.300 0.523 0.000 2.402 238 Y HA 0.523 5.071 4.550 -0.004 0.000 0.332 238 Y C -0.332 175.672 175.900 0.173 0.000 0.960 238 Y CA -1.987 56.247 58.100 0.223 0.000 1.228 238 Y CB 0.857 39.160 38.460 -0.262 0.000 1.120 238 Y HN 0.670 nan 8.280 nan 0.000 0.491 239 E N 4.239 124.657 120.200 0.363 0.000 2.231 239 E HA 0.195 4.543 4.350 -0.003 0.000 0.277 239 E C -0.515 176.025 176.600 -0.100 0.000 0.999 239 E CA -0.531 55.898 56.400 0.048 0.000 0.827 239 E CB 0.750 30.567 29.700 0.196 0.000 1.101 239 E HN 0.742 nan 8.360 nan 0.000 0.393 240 E N 2.593 122.689 120.200 -0.174 0.000 2.131 240 E HA -0.239 4.109 4.350 -0.003 0.000 0.166 240 E C 0.286 176.729 176.600 -0.262 0.000 1.514 240 E CA 0.130 56.419 56.400 -0.185 0.000 0.646 240 E CB -0.621 29.009 29.700 -0.118 0.000 1.051 240 E HN 0.497 nan 8.360 nan 0.000 0.315 241 V N 1.492 121.187 119.914 -0.364 0.000 2.237 241 V HA -0.131 3.987 4.120 -0.003 0.000 0.245 241 V C 1.554 177.528 176.094 -0.201 0.000 1.046 241 V CA 2.176 64.248 62.300 -0.380 0.000 1.007 241 V CB -0.479 31.080 31.823 -0.439 0.000 0.638 241 V HN 0.596 nan 8.190 nan 0.000 0.445 242 G N -1.296 107.436 108.800 -0.113 0.000 2.887 242 G HA2 0.328 4.286 3.960 -0.003 0.000 0.277 242 G HA3 0.328 4.286 3.960 -0.003 0.000 0.277 242 G C -1.111 173.758 174.900 -0.052 0.000 1.346 242 G CA -0.314 44.764 45.100 -0.037 0.000 1.058 242 G HN 0.234 nan 8.290 nan 0.000 0.535 243 D N -0.128 120.259 120.400 -0.020 0.000 2.571 243 D HA 0.007 4.645 4.640 -0.003 0.000 0.231 243 D C -1.109 175.124 176.300 -0.112 0.000 1.133 243 D CA -0.856 53.127 54.000 -0.030 0.000 0.862 243 D CB 1.581 42.368 40.800 -0.022 0.000 1.179 243 D HN -0.104 nan 8.370 nan 0.000 0.474 244 P HA -0.096 nan 4.420 nan 0.000 0.217 244 P C 1.096 178.230 177.300 -0.277 0.000 1.148 244 P CA 1.038 64.038 63.100 -0.166 0.000 0.828 244 P CB 0.165 31.765 31.700 -0.168 0.000 0.783 245 L N -1.810 119.206 121.223 -0.346 0.000 2.607 245 L HA 0.160 4.498 4.340 -0.003 0.000 0.228 245 L C 0.910 177.289 176.870 -0.818 0.000 1.123 245 L CA 0.100 54.548 54.840 -0.654 0.000 0.890 245 L CB -0.202 41.662 42.059 -0.325 0.000 1.103 245 L HN -0.153 nan 8.230 nan 0.000 0.468 246 D N -0.407 119.716 120.400 -0.462 0.000 2.619 246 D HA -0.002 4.636 4.640 -0.003 0.000 0.224 246 D C 0.959 177.145 176.300 -0.190 0.000 1.133 246 D CA -0.245 53.593 54.000 -0.270 0.000 1.017 246 D CB 0.283 41.014 40.800 -0.114 0.000 1.077 246 D HN 0.117 nan 8.370 nan 0.000 0.503 247 Y N 1.108 121.429 120.300 0.035 0.000 2.256 247 Y HA -0.186 4.361 4.550 -0.004 0.000 0.288 247 Y C 2.469 178.409 175.900 0.066 0.000 1.155 247 Y CA 1.063 59.200 58.100 0.062 0.000 1.203 247 Y CB -0.783 37.756 38.460 0.132 0.000 0.980 247 Y HN 0.397 nan 8.280 nan 0.000 0.530 248 A N 0.074 123.000 122.820 0.175 0.000 1.933 248 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 248 A C 2.331 179.977 177.584 0.104 0.000 1.175 248 A CA 1.476 53.589 52.037 0.127 0.000 0.628 248 A CB -1.062 17.986 19.000 0.079 0.000 0.814 248 A HN 0.528 nan 8.150 nan 0.000 0.444 249 L N -0.867 120.400 121.223 0.074 0.000 1.994 249 L HA -0.253 4.085 4.340 -0.003 0.000 0.208 249 L C 2.734 179.655 176.870 0.085 0.000 1.071 249 L CA 2.441 57.324 54.840 0.071 0.000 0.745 249 L CB -0.365 41.716 42.059 0.038 0.000 0.892 249 L HN 0.492 nan 8.230 nan 0.000 0.431 250 Q N 0.222 120.065 119.800 0.072 0.000 2.112 250 Q HA -0.238 4.100 4.340 -0.003 0.000 0.206 250 Q C 2.015 178.077 176.000 0.103 0.000 0.987 250 Q CA 2.452 58.297 55.803 0.069 0.000 0.858 250 Q CB -0.458 28.326 28.738 0.076 0.000 0.905 250 Q HN 0.627 nan 8.270 nan 0.000 0.420 251 A N 0.100 122.995 122.820 0.125 0.000 1.902 251 A HA 0.005 4.323 4.320 -0.003 0.000 0.217 251 A C 2.282 179.938 177.584 0.121 0.000 1.181 251 A CA 1.785 53.895 52.037 0.122 0.000 0.623 251 A CB -1.125 17.952 19.000 0.129 0.000 0.818 251 A HN 0.536 nan 8.150 nan 0.000 0.443 252 A N -0.910 121.993 122.820 0.138 0.000 2.019 252 A HA 0.031 4.349 4.320 -0.003 0.000 0.219 252 A C 1.905 179.640 177.584 0.253 0.000 1.164 252 A CA 1.468 53.610 52.037 0.174 0.000 0.644 252 A CB -0.425 18.691 19.000 0.192 0.000 0.805 252 A HN 0.384 nan 8.150 nan 0.000 0.449 253 L N -0.560 120.809 121.223 0.242 0.000 2.201 253 L HA -0.062 4.276 4.340 -0.003 0.000 0.212 253 L C 2.853 179.900 176.870 0.295 0.000 1.105 253 L CA 1.472 56.507 54.840 0.324 0.000 0.775 253 L CB -0.989 41.194 42.059 0.208 0.000 0.913 253 L HN 0.406 nan 8.230 nan 0.000 0.440 254 A N -0.742 122.184 122.820 0.176 0.000 2.032 254 A HA -0.280 4.038 4.320 -0.003 0.000 0.221 254 A C 2.316 179.923 177.584 0.039 0.000 1.165 254 A CA 1.836 53.947 52.037 0.124 0.000 0.645 254 A CB -0.570 18.474 19.000 0.074 0.000 0.807 254 A HN 0.576 nan 8.150 nan 0.000 0.453 255 E N -1.631 118.516 120.200 -0.088 0.000 2.274 255 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 255 E C 0.870 177.165 176.600 -0.509 0.000 0.996 255 E CA 0.962 57.134 56.400 -0.381 0.000 0.840 255 E CB -0.112 29.198 29.700 -0.650 0.000 0.772 255 E HN 0.661 nan 8.360 nan 0.000 0.491 256 F N -1.282 118.757 119.950 0.149 0.000 2.724 256 F HA 0.235 4.761 4.527 -0.003 0.000 0.306 256 F C -0.116 175.840 175.800 0.260 0.000 1.100 256 F CA -0.336 57.769 58.000 0.174 0.000 1.255 256 F CB 0.614 39.725 39.000 0.185 0.000 1.072 256 F HN -0.073 nan 8.300 nan 0.000 0.589 257 Y N 1.685 122.139 120.300 0.257 0.000 2.445 257 Y HA 0.402 4.951 4.550 -0.002 0.000 0.332 257 Y C -2.300 173.693 175.900 0.154 0.000 1.037 257 Y CA -2.849 55.393 58.100 0.236 0.000 1.296 257 Y CB 1.213 39.883 38.460 0.349 0.000 1.099 257 Y HN -0.145 nan 8.280 nan 0.000 0.496 258 P HA 0.027 nan 4.420 nan 0.000 0.219 258 P C 0.719 177.948 177.300 -0.119 0.000 1.150 258 P CA 0.909 63.958 63.100 -0.086 0.000 0.814 258 P CB 0.339 31.977 31.700 -0.102 0.000 0.787 259 G N 1.639 110.226 108.800 -0.354 0.000 2.594 259 G HA2 0.235 4.193 3.960 -0.003 0.000 0.243 259 G HA3 0.235 4.193 3.960 -0.003 0.000 0.243 259 G C -2.348 172.651 174.900 0.165 0.000 1.229 259 G CA -0.911 44.078 45.100 -0.186 0.000 0.843 259 G HN 0.044 nan 8.290 nan 0.000 0.578 260 P HA 0.011 nan 4.420 nan 0.000 0.264 260 P C -0.292 177.263 177.300 0.424 0.000 1.183 260 P CA 0.692 63.928 63.100 0.228 0.000 0.763 260 P CB 0.692 32.486 31.700 0.156 0.000 0.807 261 M N 1.665 121.429 119.600 0.272 0.000 2.716 261 M HA 0.732 5.210 4.480 -0.003 0.000 0.307 261 M C -0.245 176.066 176.300 0.019 0.000 1.223 261 M CA -0.854 54.560 55.300 0.189 0.000 0.871 261 M CB 2.692 35.352 32.600 0.100 0.000 1.739 261 M HN 0.358 nan 8.290 nan 0.000 0.475 262 A N 0.560 123.285 122.820 -0.159 0.000 2.587 262 A HA 0.920 5.238 4.320 -0.003 0.000 0.293 262 A C -0.864 176.549 177.584 -0.286 0.000 1.087 262 A CA -0.541 51.297 52.037 -0.331 0.000 0.692 262 A CB 2.302 20.766 19.000 -0.894 0.000 1.291 262 A HN 0.768 nan 8.150 nan 0.000 0.407 263 T N -1.435 112.949 114.554 -0.284 0.000 2.686 263 T HA 0.581 4.929 4.350 -0.003 0.000 0.308 263 T C 0.440 174.958 174.700 -0.303 0.000 1.667 263 T CA 0.942 62.901 62.100 -0.235 0.000 0.987 263 T CB 0.589 69.356 68.868 -0.168 0.000 1.652 263 T HN 2.636 nan 8.240 nan 0.000 0.496 264 G N 1.107 109.766 108.800 -0.235 0.000 2.284 264 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.201 264 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.201 264 G C 0.776 175.591 174.900 -0.141 0.000 0.998 264 G CA 1.241 46.189 45.100 -0.253 0.000 0.651 264 G HN 1.082 nan 8.290 nan 0.000 0.489 265 E N 0.441 120.545 120.200 -0.159 0.000 2.209 265 E HA -0.094 4.253 4.350 -0.003 0.000 0.196 265 E C 1.301 177.738 176.600 -0.273 0.000 0.993 265 E CA 1.254 57.557 56.400 -0.161 0.000 0.819 265 E CB -0.219 29.330 29.700 -0.251 0.000 0.745 265 E HN 0.407 nan 8.360 nan 0.000 0.477 266 N N 0.546 119.023 118.700 -0.371 0.000 2.251 266 N HA 0.197 4.935 4.740 -0.003 0.000 0.217 266 N C -0.670 174.174 175.510 -1.109 0.000 1.124 266 N CA 0.137 52.773 53.050 -0.689 0.000 0.843 266 N CB 0.671 38.966 38.487 -0.320 0.000 1.024 266 N HN 0.204 nan 8.380 nan 0.000 0.501 267 L N 0.674 121.431 121.223 -0.776 0.000 2.287 267 L HA 0.398 4.736 4.340 -0.003 0.000 0.287 267 L C -0.216 176.338 176.870 -0.527 0.000 1.022 267 L CA -0.550 53.999 54.840 -0.485 0.000 0.814 267 L CB 0.684 42.730 42.059 -0.021 0.000 1.217 267 L HN -0.070 nan 8.230 nan 0.000 0.420 268 F N 0.846 120.848 119.950 0.086 0.000 2.772 268 F HA 0.229 4.754 4.527 -0.003 0.000 0.302 268 F C 0.805 176.660 175.800 0.091 0.000 1.136 268 F CA -0.488 57.555 58.000 0.072 0.000 1.322 268 F CB 0.268 39.288 39.000 0.032 0.000 0.967 268 F HN 0.416 nan 8.300 nan 0.000 0.513 269 S N -2.500 113.242 115.700 0.069 0.000 2.588 269 S HA 0.265 4.733 4.470 -0.003 0.000 0.269 269 S C 0.311 174.769 174.600 -0.237 0.000 1.157 269 S CA -0.605 57.543 58.200 -0.088 0.000 0.824 269 S CB 0.867 63.776 63.200 -0.485 0.000 1.126 269 S HN 0.346 nan 8.310 nan 0.000 0.464 270 H N 0.376 119.297 119.070 -0.248 0.000 2.457 270 H HA 0.123 4.676 4.556 -0.004 0.000 0.294 270 H C 1.546 176.727 175.328 -0.246 0.000 1.064 270 H CA 1.690 57.557 56.048 -0.301 0.000 1.330 270 H CB -0.315 29.297 29.762 -0.250 0.000 1.395 270 H HN 0.557 nan 8.280 nan 0.000 0.541 271 Q N 0.699 120.063 119.800 -0.725 0.000 2.079 271 Q HA -0.100 4.238 4.340 -0.003 0.000 0.200 271 Q C 1.706 177.583 176.000 -0.205 0.000 0.974 271 Q CA 1.587 57.136 55.803 -0.424 0.000 0.840 271 Q CB 0.075 28.628 28.738 -0.309 0.000 0.898 271 Q HN 0.566 nan 8.270 nan 0.000 0.430 272 D N -0.128 120.180 120.400 -0.153 0.000 2.144 272 D HA -0.080 4.558 4.640 -0.003 0.000 0.200 272 D C 1.687 177.900 176.300 -0.144 0.000 0.978 272 D CA 1.239 55.212 54.000 -0.046 0.000 0.833 272 D CB -0.050 40.764 40.800 0.022 0.000 0.961 272 D HN 0.275 nan 8.370 nan 0.000 0.470 273 A N 1.114 123.739 122.820 -0.326 0.000 1.933 273 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 273 A C 2.187 179.545 177.584 -0.378 0.000 1.175 273 A CA 1.397 53.147 52.037 -0.479 0.000 0.628 273 A CB -0.473 17.918 19.000 -1.016 0.000 0.814 273 A HN 0.112 nan 8.150 nan 0.000 0.444 274 R N -0.253 120.040 120.500 -0.345 0.000 2.096 274 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 274 R C 1.668 177.680 176.300 -0.480 0.000 1.127 274 R CA 1.687 57.563 56.100 -0.374 0.000 0.968 274 R CB -0.272 29.907 30.300 -0.201 0.000 0.861 274 R HN 0.499 nan 8.270 nan 0.000 0.440 275 N N 0.829 119.290 118.700 -0.398 0.000 2.188 275 N HA -0.168 4.570 4.740 -0.003 0.000 0.184 275 N C 1.645 176.587 175.510 -0.946 0.000 1.018 275 N CA 0.895 53.625 53.050 -0.534 0.000 0.858 275 N CB -0.269 38.060 38.487 -0.264 0.000 0.989 275 N HN 0.194 nan 8.380 nan 0.000 0.426 276 L N 1.153 121.919 121.223 -0.762 0.000 2.046 276 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 276 L C 1.898 178.498 176.870 -0.449 0.000 1.077 276 L CA 1.367 55.875 54.840 -0.554 0.000 0.747 276 L CB -0.563 41.435 42.059 -0.101 0.000 0.896 276 L HN 0.096 nan 8.230 nan 0.000 0.432 277 L N -1.079 119.829 121.223 -0.525 0.000 2.201 277 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 277 L C 2.678 179.246 176.870 -0.503 0.000 1.105 277 L CA 0.917 55.436 54.840 -0.535 0.000 0.775 277 L CB -0.453 41.146 42.059 -0.766 0.000 0.913 277 L HN 0.269 nan 8.230 nan 0.000 0.440 278 R N -1.126 118.942 120.500 -0.720 0.000 2.080 278 R HA -0.061 4.277 4.340 -0.003 0.000 0.222 278 R C 1.528 177.379 176.300 -0.749 0.000 1.107 278 R CA 1.195 56.803 56.100 -0.819 0.000 0.980 278 R CB 0.096 29.599 30.300 -1.329 0.000 0.879 278 R HN 0.289 nan 8.270 nan 0.000 0.439 279 Y N -2.346 117.823 120.300 -0.218 0.000 2.426 279 Y HA 0.335 4.883 4.550 -0.004 0.000 0.249 279 Y C 1.972 177.873 175.900 0.001 0.000 1.103 279 Y CA -0.175 57.868 58.100 -0.095 0.000 1.256 279 Y CB -0.170 38.244 38.460 -0.077 0.000 1.208 279 Y HN 0.021 nan 8.280 nan 0.000 0.519 280 G N 0.182 109.015 108.800 0.055 0.000 2.559 280 G HA2 0.131 4.089 3.960 -0.003 0.000 0.216 280 G HA3 0.131 4.089 3.960 -0.003 0.000 0.216 280 G C 1.640 176.614 174.900 0.122 0.000 1.126 280 G CA 0.519 45.708 45.100 0.148 0.000 0.778 280 G HN 0.573 nan 8.290 nan 0.000 0.543 281 G N -0.113 108.747 108.800 0.100 0.000 2.283 281 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.280 281 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.280 281 G C 0.412 175.381 174.900 0.116 0.000 1.029 281 G CA 0.601 45.763 45.100 0.103 0.000 0.840 281 G HN 0.466 nan 8.290 nan 0.000 0.505 282 M N -1.024 118.673 119.600 0.162 0.000 2.255 282 M HA 0.459 4.937 4.480 -0.003 0.000 0.336 282 M C 0.790 177.210 176.300 0.200 0.000 1.135 282 M CA -0.343 55.081 55.300 0.207 0.000 1.145 282 M CB 0.735 33.497 32.600 0.270 0.000 1.473 282 M HN 0.048 nan 8.290 nan 0.000 0.462 283 R N 2.682 123.226 120.500 0.074 0.000 2.205 283 R HA 0.213 4.551 4.340 -0.003 0.000 0.342 283 R C -1.738 174.323 176.300 -0.397 0.000 1.058 283 R CA -1.631 54.400 56.100 -0.116 0.000 0.904 283 R CB -0.205 30.033 30.300 -0.103 0.000 1.089 283 R HN 0.366 nan 8.270 nan 0.000 0.471 284 P HA -0.165 nan 4.420 nan 0.000 0.228 284 P C -0.115 176.656 177.300 -0.882 0.000 1.151 284 P CA 1.028 63.141 63.100 -1.645 0.000 0.770 284 P CB 0.414 31.028 31.700 -1.809 0.000 0.786 285 D N 0.187 120.261 120.400 -0.543 0.000 2.348 285 D HA -0.096 4.542 4.640 -0.003 0.000 0.211 285 D C 1.625 177.697 176.300 -0.380 0.000 0.998 285 D CA 0.538 54.304 54.000 -0.389 0.000 0.873 285 D CB -0.342 40.296 40.800 -0.270 0.000 0.925 285 D HN 0.351 nan 8.370 nan 0.000 0.524 286 R N -1.236 119.017 120.500 -0.413 0.000 2.580 286 R HA 0.228 4.566 4.340 -0.003 0.000 0.285 286 R C -0.446 175.504 176.300 -0.584 0.000 0.947 286 R CA -0.500 55.334 56.100 -0.444 0.000 1.102 286 R CB 0.097 30.247 30.300 -0.251 0.000 1.696 286 R HN -0.150 nan 8.270 nan 0.000 0.506 287 D N 0.819 120.962 120.400 -0.428 0.000 2.387 287 D HA 0.225 4.863 4.640 -0.003 0.000 0.251 287 D C -0.790 175.224 176.300 -0.477 0.000 1.141 287 D CA 0.188 54.000 54.000 -0.313 0.000 0.987 287 D CB 0.663 41.473 40.800 0.017 0.000 1.116 287 D HN 0.049 nan 8.370 nan 0.000 0.491 288 W N 0.049 121.284 121.300 -0.107 0.000 2.785 288 W HA 0.480 5.138 4.660 -0.003 0.000 0.333 288 W C -0.595 175.731 176.519 -0.320 0.000 1.062 288 W CA -0.748 56.478 57.345 -0.198 0.000 1.233 288 W CB 0.884 30.087 29.460 -0.429 0.000 1.413 288 W HN -0.079 nan 8.180 nan 0.000 0.489 289 L N 2.953 124.117 121.223 -0.097 0.000 2.272 289 L HA 0.353 4.691 4.340 -0.003 0.000 0.289 289 L C 0.496 177.080 176.870 -0.476 0.000 1.032 289 L CA -0.571 53.954 54.840 -0.526 0.000 0.810 289 L CB 1.118 42.781 42.059 -0.660 0.000 1.205 289 L HN 0.545 nan 8.230 nan 0.000 0.422 290 Q N 2.847 122.310 119.800 -0.561 0.000 2.225 290 Q HA 0.258 4.596 4.340 -0.003 0.000 0.259 290 Q C -0.819 175.125 176.000 -0.093 0.000 0.872 290 Q CA -0.448 55.214 55.803 -0.234 0.000 1.042 290 Q CB 0.200 28.861 28.738 -0.129 0.000 1.142 290 Q HN 0.422 nan 8.270 nan 0.000 0.463 291 F N 1.439 121.455 119.950 0.109 0.000 2.607 291 F HA -0.001 4.524 4.527 -0.003 0.000 0.374 291 F C 0.851 176.830 175.800 0.300 0.000 1.104 291 F CA -0.480 57.616 58.000 0.159 0.000 1.296 291 F CB 0.201 39.280 39.000 0.133 0.000 1.085 291 F HN -0.006 nan 8.300 nan 0.000 0.584 292 D N 2.312 123.003 120.400 0.484 0.000 2.440 292 D HA 0.174 4.812 4.640 -0.003 0.000 0.239 292 D C 0.828 177.360 176.300 0.387 0.000 1.084 292 D CA -0.732 53.520 54.000 0.419 0.000 0.843 292 D CB 1.043 42.137 40.800 0.490 0.000 1.097 292 D HN 0.649 nan 8.370 nan 0.000 0.531 293 C N 3.288 122.752 119.300 0.273 0.000 2.411 293 C HA 0.033 4.491 4.460 -0.003 0.000 0.279 293 C C 2.452 177.533 174.990 0.152 0.000 1.288 293 C CA 0.869 60.015 59.018 0.214 0.000 1.764 293 C CB -1.331 26.401 27.740 -0.014 0.000 1.974 293 C HN 0.606 nan 8.230 nan 0.000 0.498 294 A N 0.944 123.838 122.820 0.123 0.000 2.019 294 A HA 0.120 4.438 4.320 -0.003 0.000 0.219 294 A C 2.136 179.711 177.584 -0.015 0.000 1.164 294 A CA 1.701 53.713 52.037 -0.041 0.000 0.644 294 A CB -0.526 18.317 19.000 -0.261 0.000 0.805 294 A HN 0.761 nan 8.150 nan 0.000 0.449 295 L N -1.110 120.159 121.223 0.076 0.000 2.693 295 L HA 0.180 4.517 4.340 -0.003 0.000 0.235 295 L C 0.277 177.104 176.870 -0.072 0.000 1.127 295 L CA 0.054 54.849 54.840 -0.076 0.000 0.914 295 L CB 0.533 42.582 42.059 -0.017 0.000 1.193 295 L HN 0.125 nan 8.230 nan 0.000 0.502 296 S N -0.729 115.042 115.700 0.118 0.000 2.422 296 S HA 0.281 4.749 4.470 -0.003 0.000 0.226 296 S C -0.430 174.334 174.600 0.273 0.000 1.242 296 S CA -0.477 57.838 58.200 0.193 0.000 1.231 296 S CB -0.057 63.360 63.200 0.361 0.000 1.067 296 S HN 0.350 nan 8.310 nan 0.000 0.462 297 Y N 0.294 120.699 120.300 0.176 0.000 4.409 297 Y HA -0.257 4.291 4.550 -0.004 0.000 0.228 297 Y C 1.180 177.313 175.900 0.389 0.000 1.108 297 Y CA 0.953 59.234 58.100 0.301 0.000 1.955 297 Y CB -2.109 36.632 38.460 0.469 0.000 1.615 297 Y HN 0.837 nan 8.280 nan 0.000 0.665 298 G N -0.448 108.547 108.800 0.325 0.000 2.750 298 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.228 298 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.228 298 G C 0.333 175.352 174.900 0.199 0.000 1.367 298 G CA -0.203 45.053 45.100 0.260 0.000 0.871 298 G HN 0.795 nan 8.290 nan 0.000 0.560 299 L N 0.025 121.294 121.223 0.076 0.000 2.141 299 L HA 0.040 4.378 4.340 -0.003 0.000 0.209 299 L C 3.014 179.891 176.870 0.011 0.000 1.094 299 L CA 2.955 57.729 54.840 -0.109 0.000 0.763 299 L CB -0.907 40.734 42.059 -0.696 0.000 0.908 299 L HN 0.758 nan 8.230 nan 0.000 0.437 300 C N -0.329 119.071 119.300 0.166 0.000 2.413 300 C HA -0.128 4.330 4.460 -0.003 0.000 0.277 300 C C 2.700 177.503 174.990 -0.311 0.000 1.265 300 C CA 1.070 60.069 59.018 -0.033 0.000 1.752 300 C CB -0.818 26.737 27.740 -0.308 0.000 1.998 300 C HN 0.672 nan 8.230 nan 0.000 0.489 301 E N -0.332 119.722 120.200 -0.244 0.000 2.086 301 E HA -0.133 4.215 4.350 -0.003 0.000 0.190 301 E C 1.869 178.445 176.600 -0.039 0.000 0.975 301 E CA 0.961 57.255 56.400 -0.176 0.000 0.813 301 E CB -0.608 29.162 29.700 0.116 0.000 0.768 301 E HN 0.664 nan 8.360 nan 0.000 0.457 302 Y N 1.398 121.665 120.300 -0.056 0.000 2.256 302 Y HA -0.246 4.302 4.550 -0.003 0.000 0.288 302 Y C 2.020 177.879 175.900 -0.068 0.000 1.155 302 Y CA 2.189 60.264 58.100 -0.041 0.000 1.203 302 Y CB 0.036 38.485 38.460 -0.019 0.000 0.980 302 Y HN 0.169 nan 8.280 nan 0.000 0.530 303 Q N -0.658 119.167 119.800 0.041 0.000 2.167 303 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 303 Q C 2.287 178.221 176.000 -0.109 0.000 0.970 303 Q CA 1.340 57.148 55.803 0.007 0.000 0.855 303 Q CB -0.151 28.621 28.738 0.056 0.000 0.911 303 Q HN 0.493 nan 8.270 nan 0.000 0.438 304 R N -0.298 120.080 120.500 -0.203 0.000 2.090 304 R HA -0.051 4.287 4.340 -0.003 0.000 0.228 304 R C 2.279 178.411 176.300 -0.280 0.000 1.110 304 R CA 1.456 57.367 56.100 -0.315 0.000 0.973 304 R CB -0.140 29.828 30.300 -0.553 0.000 0.869 304 R HN 0.180 nan 8.270 nan 0.000 0.440 305 T N 1.627 116.015 114.554 -0.276 0.000 2.746 305 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 305 T C 1.828 176.347 174.700 -0.301 0.000 1.039 305 T CA 0.955 62.853 62.100 -0.338 0.000 1.142 305 T CB -0.103 68.433 68.868 -0.553 0.000 0.866 305 T HN 0.133 nan 8.240 nan 0.000 0.444 306 L N 0.697 121.743 121.223 -0.296 0.000 2.131 306 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 306 L C 2.783 179.611 176.870 -0.070 0.000 1.092 306 L CA 1.157 55.902 54.840 -0.158 0.000 0.759 306 L CB -0.400 41.610 42.059 -0.082 0.000 0.903 306 L HN 0.203 nan 8.230 nan 0.000 0.435 307 E N 0.008 120.157 120.200 -0.084 0.000 2.106 307 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 307 E C 2.103 178.682 176.600 -0.035 0.000 0.984 307 E CA 1.020 57.388 56.400 -0.054 0.000 0.806 307 E CB -0.124 29.522 29.700 -0.090 0.000 0.750 307 E HN 0.193 nan 8.360 nan 0.000 0.458 308 V N 0.783 120.663 119.914 -0.056 0.000 2.343 308 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 308 V C 2.410 178.551 176.094 0.079 0.000 1.051 308 V CA 1.470 63.777 62.300 0.011 0.000 1.036 308 V CB -0.473 31.313 31.823 -0.062 0.000 0.654 308 V HN 0.332 nan 8.190 nan 0.000 0.451 309 L N -0.397 120.831 121.223 0.007 0.000 2.042 309 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 309 L C 2.709 179.682 176.870 0.173 0.000 1.076 309 L CA 1.658 56.547 54.840 0.082 0.000 0.749 309 L CB -0.918 41.192 42.059 0.085 0.000 0.893 309 L HN 0.307 nan 8.230 nan 0.000 0.432 310 K N 0.300 120.758 120.400 0.097 0.000 2.063 310 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 310 K C 1.967 178.596 176.600 0.048 0.000 1.048 310 K CA 1.800 58.132 56.287 0.074 0.000 0.928 310 K CB -0.442 32.081 32.500 0.037 0.000 0.713 310 K HN 0.257 nan 8.250 nan 0.000 0.442 311 T N 0.212 114.778 114.554 0.021 0.000 2.929 311 T HA -0.094 4.254 4.350 -0.003 0.000 0.271 311 T C 1.100 175.651 174.700 -0.249 0.000 1.085 311 T CA 0.958 62.998 62.100 -0.100 0.000 1.125 311 T CB -0.145 68.652 68.868 -0.119 0.000 0.874 311 T HN 0.320 nan 8.240 nan 0.000 0.494 312 H N -0.652 118.456 119.070 0.063 0.000 2.592 312 H HA 0.358 4.912 4.556 -0.004 0.000 0.279 312 H C 1.706 177.159 175.328 0.209 0.000 1.089 312 H CA 0.341 56.463 56.048 0.123 0.000 1.150 312 H CB 0.509 30.344 29.762 0.122 0.000 1.575 312 H HN 0.461 nan 8.280 nan 0.000 0.547 313 G N 0.980 109.896 108.800 0.193 0.000 2.143 313 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.248 313 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.248 313 G C -0.442 174.506 174.900 0.081 0.000 0.991 313 G CA -0.009 45.150 45.100 0.098 0.000 0.689 313 G HN 0.255 nan 8.290 nan 0.000 0.522 314 W N 0.474 121.780 121.300 0.010 0.000 2.449 314 W HA 0.694 5.353 4.660 -0.002 0.000 0.331 314 W C 0.752 177.268 176.519 -0.005 0.000 1.119 314 W CA -0.167 57.174 57.345 -0.007 0.000 1.240 314 W CB 1.542 31.003 29.460 0.001 0.000 1.251 314 W HN 0.238 nan 8.180 nan 0.000 0.576 315 S N 2.709 118.520 115.700 0.185 0.000 2.554 315 S HA 0.313 4.781 4.470 -0.003 0.000 0.278 315 S C -1.583 173.124 174.600 0.178 0.000 1.242 315 S CA -1.423 56.852 58.200 0.126 0.000 1.051 315 S CB 1.109 64.335 63.200 0.044 0.000 0.986 315 S HN 0.216 nan 8.310 nan 0.000 0.502 316 P HA -0.050 nan 4.420 nan 0.000 0.225 316 P C 1.208 178.620 177.300 0.187 0.000 1.148 316 P CA 0.797 63.992 63.100 0.159 0.000 0.779 316 P CB -0.048 31.726 31.700 0.123 0.000 0.780 317 S N -1.355 114.443 115.700 0.164 0.000 2.603 317 S HA -0.013 4.455 4.470 -0.003 0.000 0.229 317 S C 1.664 176.417 174.600 0.255 0.000 0.972 317 S CA 0.382 58.697 58.200 0.192 0.000 0.935 317 S CB -0.631 62.651 63.200 0.136 0.000 0.769 317 S HN 0.028 nan 8.310 nan 0.000 0.536 318 R N 0.165 120.802 120.500 0.229 0.000 2.317 318 R HA 0.272 4.610 4.340 -0.003 0.000 0.208 318 R C -0.156 176.372 176.300 0.380 0.000 0.914 318 R CA -0.029 56.209 56.100 0.229 0.000 1.060 318 R CB -0.793 29.675 30.300 0.279 0.000 1.015 318 R HN 0.412 nan 8.270 nan 0.000 0.498 319 C N 1.557 121.060 119.300 0.338 0.000 2.347 319 C HA 0.522 4.980 4.460 -0.003 0.000 0.353 319 C C 0.691 175.870 174.990 0.315 0.000 1.273 319 C CA -0.583 58.610 59.018 0.292 0.000 1.861 319 C CB 0.064 27.988 27.740 0.307 0.000 2.420 319 C HN 0.268 nan 8.230 nan 0.000 0.542 320 I N 4.864 125.578 120.570 0.240 0.000 2.641 320 I HA 0.222 4.390 4.170 -0.003 0.000 0.275 320 I C -2.409 173.803 176.117 0.158 0.000 1.129 320 I CA -1.469 59.958 61.300 0.213 0.000 1.094 320 I CB 1.179 39.297 38.000 0.196 0.000 1.232 320 I HN 0.328 nan 8.210 nan 0.000 0.503 321 P HA -0.090 nan 4.420 nan 0.000 0.265 321 P C -0.407 176.957 177.300 0.107 0.000 1.187 321 P CA 0.482 63.655 63.100 0.121 0.000 0.766 321 P CB 0.303 32.012 31.700 0.015 0.000 0.820 322 H N 1.746 120.862 119.070 0.076 0.000 2.508 322 H HA 0.388 4.941 4.556 -0.004 0.000 0.358 322 H C 1.267 176.649 175.328 0.090 0.000 1.212 322 H CA 0.644 56.758 56.048 0.110 0.000 1.356 322 H CB 0.706 30.570 29.762 0.170 0.000 1.525 322 H HN 0.688 nan 8.280 nan 0.000 0.578 323 G N 0.663 109.066 108.800 -0.663 0.000 2.339 323 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.209 323 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.209 323 G C 1.072 176.039 174.900 0.111 0.000 1.015 323 G CA 0.441 45.450 45.100 -0.152 0.000 0.635 323 G HN 1.640 nan 8.290 nan 0.000 0.499 324 G N 0.249 108.915 108.800 -0.223 0.000 2.305 324 G HA2 0.074 4.032 3.960 -0.003 0.000 0.287 324 G HA3 0.074 4.032 3.960 -0.003 0.000 0.287 324 G C 0.114 175.007 174.900 -0.012 0.000 1.036 324 G CA 1.633 46.603 45.100 -0.217 0.000 0.887 324 G HN 2.405 nan 8.290 nan 0.000 0.505 325 H N -3.997 115.110 119.070 0.061 0.000 2.616 325 H HA 0.756 5.310 4.556 -0.003 0.000 0.353 325 H C 1.080 176.440 175.328 0.053 0.000 1.170 325 H CA -0.882 55.244 56.048 0.130 0.000 1.212 325 H CB 0.758 30.559 29.762 0.066 0.000 1.653 325 H HN 0.002 nan 8.280 nan 0.000 0.537 326 Q N 0.492 120.480 119.800 0.313 0.000 2.291 326 Q HA -0.090 4.248 4.340 -0.003 0.000 0.206 326 Q C 1.836 177.884 176.000 0.079 0.000 0.976 326 Q CA 1.519 57.411 55.803 0.148 0.000 0.875 326 Q CB -0.180 28.621 28.738 0.105 0.000 0.927 326 Q HN 0.753 nan 8.270 nan 0.000 0.450 327 M N -0.200 119.525 119.600 0.209 0.000 2.086 327 M HA -0.155 4.323 4.480 -0.003 0.000 0.261 327 M C 1.793 178.122 176.300 0.049 0.000 1.067 327 M CA 1.701 57.056 55.300 0.092 0.000 1.116 327 M CB -0.357 32.272 32.600 0.048 0.000 1.348 327 M HN 0.050 nan 8.290 nan 0.000 0.407 328 S N 0.447 116.187 115.700 0.066 0.000 2.368 328 S HA -0.104 4.364 4.470 -0.003 0.000 0.225 328 S C 1.864 176.402 174.600 -0.103 0.000 1.030 328 S CA 1.588 59.702 58.200 -0.143 0.000 0.999 328 S CB -0.651 62.340 63.200 -0.347 0.000 0.844 328 S HN 0.558 nan 8.310 nan 0.000 0.459 329 L N 1.818 123.003 121.223 -0.063 0.000 2.043 329 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 329 L C 2.405 179.245 176.870 -0.050 0.000 1.075 329 L CA 1.131 55.949 54.840 -0.036 0.000 0.752 329 L CB -0.665 41.406 42.059 0.019 0.000 0.891 329 L HN 0.359 nan 8.230 nan 0.000 0.432 330 N N 0.176 118.866 118.700 -0.018 0.000 2.142 330 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 330 N C 1.936 177.450 175.510 0.007 0.000 1.023 330 N CA 1.453 54.531 53.050 0.047 0.000 0.852 330 N CB -0.068 38.456 38.487 0.061 0.000 0.998 330 N HN 0.348 nan 8.380 nan 0.000 0.424 331 I N 1.310 121.830 120.570 -0.083 0.000 2.252 331 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 331 I C 2.492 178.569 176.117 -0.066 0.000 1.102 331 I CA 0.728 61.950 61.300 -0.131 0.000 1.385 331 I CB -0.331 37.508 38.000 -0.268 0.000 1.064 331 I HN 0.044 nan 8.210 nan 0.000 0.414 332 A N 1.007 123.797 122.820 -0.051 0.000 1.858 332 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 332 A C 2.571 180.153 177.584 -0.003 0.000 1.190 332 A CA 2.039 54.076 52.037 -0.000 0.000 0.617 332 A CB -0.935 18.070 19.000 0.009 0.000 0.827 332 A HN 0.423 nan 8.150 nan 0.000 0.443 333 A N -0.821 121.966 122.820 -0.055 0.000 1.933 333 A HA 0.140 4.458 4.320 -0.003 0.000 0.218 333 A C 2.355 179.948 177.584 0.015 0.000 1.175 333 A CA 1.986 53.959 52.037 -0.106 0.000 0.628 333 A CB -1.198 17.552 19.000 -0.416 0.000 0.814 333 A HN 0.722 nan 8.150 nan 0.000 0.444 334 G N -0.828 108.020 108.800 0.079 0.000 2.411 334 G HA2 0.088 4.046 3.960 -0.003 0.000 0.213 334 G HA3 0.088 4.046 3.960 -0.003 0.000 0.213 334 G C 1.295 176.197 174.900 0.003 0.000 1.166 334 G CA 0.743 45.906 45.100 0.105 0.000 0.802 334 G HN 0.408 nan 8.290 nan 0.000 0.533 335 L N 0.298 121.493 121.223 -0.047 0.000 2.640 335 L HA 0.328 4.666 4.340 -0.003 0.000 0.230 335 L C 1.544 178.414 176.870 -0.000 0.000 1.123 335 L CA 0.271 55.056 54.840 -0.092 0.000 0.900 335 L CB 0.224 42.184 42.059 -0.165 0.000 1.146 335 L HN 0.313 nan 8.230 nan 0.000 0.484 336 G N 1.390 110.212 108.800 0.035 0.000 2.248 336 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.263 336 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.263 336 G C 0.074 175.040 174.900 0.109 0.000 1.082 336 G CA -0.167 44.975 45.100 0.070 0.000 0.863 336 G HN 0.198 nan 8.290 nan 0.000 0.495 337 L N -0.806 120.491 121.223 0.123 0.000 2.479 337 L HA 0.508 4.846 4.340 -0.003 0.000 0.248 337 L C 2.089 179.086 176.870 0.212 0.000 1.205 337 L CA 0.067 55.015 54.840 0.180 0.000 0.817 337 L CB 0.285 42.450 42.059 0.178 0.000 1.162 337 L HN 0.215 nan 8.230 nan 0.000 0.486 338 G N -0.827 108.146 108.800 0.289 0.000 2.534 338 G HA2 0.357 4.315 3.960 -0.003 0.000 0.217 338 G HA3 0.357 4.315 3.960 -0.003 0.000 0.217 338 G C 0.539 175.656 174.900 0.361 0.000 1.128 338 G CA 0.737 46.055 45.100 0.363 0.000 0.784 338 G HN 0.952 nan 8.290 nan 0.000 0.542 339 G N -1.116 107.870 108.800 0.309 0.000 2.350 339 G HA2 0.260 4.218 3.960 -0.003 0.000 0.276 339 G HA3 0.260 4.218 3.960 -0.003 0.000 0.276 339 G C -1.788 173.210 174.900 0.163 0.000 1.313 339 G CA -0.285 44.999 45.100 0.307 0.000 0.903 339 G HN 0.437 nan 8.290 nan 0.000 0.490 340 N N -0.669 118.061 118.700 0.050 0.000 2.494 340 N HA 0.414 5.152 4.740 -0.003 0.000 0.270 340 N C -1.024 174.337 175.510 -0.249 0.000 1.285 340 N CA -0.537 52.476 53.050 -0.062 0.000 0.812 340 N CB 2.598 41.019 38.487 -0.109 0.000 1.557 340 N HN 0.644 nan 8.380 nan 0.000 0.487 341 E N 0.548 120.517 120.200 -0.387 0.000 2.349 341 E HA 0.323 4.671 4.350 -0.003 0.000 0.262 341 E C -1.341 174.737 176.600 -0.870 0.000 1.088 341 E CA -0.269 55.559 56.400 -0.952 0.000 0.899 341 E CB 1.194 30.466 29.700 -0.714 0.000 1.044 341 E HN 0.359 nan 8.360 nan 0.000 0.420 342 S N 2.114 117.146 115.700 -1.113 0.000 2.536 342 S HA 0.379 4.847 4.470 -0.003 0.000 0.271 342 S C -1.803 172.286 174.600 -0.851 0.000 1.134 342 S CA -0.613 57.127 58.200 -0.766 0.000 0.897 342 S CB 0.524 63.498 63.200 -0.377 0.000 1.094 342 S HN 0.486 nan 8.310 nan 0.000 0.473 343 Y N 3.748 123.885 120.300 -0.272 0.000 2.726 343 Y HA 0.353 4.901 4.550 -0.003 0.000 0.367 343 Y C -2.114 173.684 175.900 -0.171 0.000 1.038 343 Y CA -2.174 55.794 58.100 -0.220 0.000 1.174 343 Y CB 0.369 38.792 38.460 -0.061 0.000 1.265 343 Y HN 0.420 nan 8.280 nan 0.000 0.622 344 P HA -0.072 nan 4.420 nan 0.000 0.265 344 P C 0.127 177.497 177.300 0.116 0.000 1.187 344 P CA 0.562 63.729 63.100 0.113 0.000 0.766 344 P CB 0.773 32.641 31.700 0.280 0.000 0.820 345 D N 1.001 121.434 120.400 0.055 0.000 2.803 345 D HA -0.216 4.422 4.640 -0.003 0.000 0.233 345 D C -1.007 175.219 176.300 -0.124 0.000 1.182 345 D CA 0.666 54.653 54.000 -0.021 0.000 0.726 345 D CB -1.674 39.120 40.800 -0.011 0.000 0.987 345 D HN 0.409 nan 8.370 nan 0.000 0.412 346 L N -0.373 120.730 121.223 -0.200 0.000 2.781 346 L HA 0.175 4.513 4.340 -0.003 0.000 0.256 346 L C 0.287 176.877 176.870 -0.466 0.000 0.930 346 L CA -0.948 53.577 54.840 -0.525 0.000 0.967 346 L CB 0.998 42.585 42.059 -0.786 0.000 1.551 346 L HN 0.243 nan 8.230 nan 0.000 0.445 347 F N -0.527 119.339 119.950 -0.139 0.000 2.890 347 F HA -0.292 4.233 4.527 -0.004 0.000 0.346 347 F C 1.161 176.944 175.800 -0.028 0.000 0.660 347 F CA 0.275 58.220 58.000 -0.093 0.000 1.091 347 F CB -0.941 37.962 39.000 -0.163 0.000 1.535 347 F HN 0.567 nan 8.300 nan 0.000 0.314 348 Q N 2.326 122.145 119.800 0.031 0.000 2.474 348 Q HA 0.050 4.388 4.340 -0.003 0.000 0.256 348 Q C -1.036 174.856 176.000 -0.181 0.000 1.048 348 Q CA -0.514 55.242 55.803 -0.079 0.000 0.922 348 Q CB 0.108 28.793 28.738 -0.088 0.000 1.288 348 Q HN 0.089 nan 8.270 nan 0.000 0.484 349 P HA -0.040 nan 4.420 nan 0.000 0.249 349 P C -0.670 176.259 177.300 -0.618 0.000 1.241 349 P CA 0.458 63.259 63.100 -0.498 0.000 0.781 349 P CB 0.074 31.457 31.700 -0.528 0.000 1.088 350 Y N 0.976 121.098 120.300 -0.297 0.000 2.556 350 Y HA 0.491 5.039 4.550 -0.003 0.000 0.352 350 Y C 1.709 177.534 175.900 -0.125 0.000 1.006 350 Y CA 0.770 58.511 58.100 -0.599 0.000 1.277 350 Y CB 0.275 38.115 38.460 -1.034 0.000 1.136 350 Y HN 0.164 nan 8.280 nan 0.000 0.523 351 G N 0.779 109.711 108.800 0.219 0.000 2.204 351 G HA2 0.326 4.284 3.960 -0.003 0.000 0.153 351 G HA3 0.326 4.284 3.960 -0.003 0.000 0.153 351 G C 0.187 175.104 174.900 0.030 0.000 1.295 351 G CA -0.086 45.183 45.100 0.282 0.000 1.257 351 G HN 1.277 nan 8.290 nan 0.000 0.495 352 G N -0.721 107.955 108.800 -0.208 0.000 2.606 352 G HA2 0.244 4.202 3.960 -0.003 0.000 0.285 352 G HA3 0.244 4.202 3.960 -0.003 0.000 0.285 352 G C -0.026 174.451 174.900 -0.705 0.000 1.311 352 G CA 0.880 45.678 45.100 -0.503 0.000 0.922 352 G HN 1.621 nan 8.290 nan 0.000 0.559 353 F N -0.264 119.735 119.950 0.082 0.000 2.631 353 F HA 0.650 5.175 4.527 -0.004 0.000 0.328 353 F C -1.932 173.912 175.800 0.073 0.000 1.067 353 F CA -1.960 56.081 58.000 0.068 0.000 0.969 353 F CB 1.068 40.080 39.000 0.019 0.000 1.332 353 F HN 0.332 nan 8.300 nan 0.000 0.490 354 P HA -0.006 nan 4.420 nan 0.000 0.269 354 P C -0.966 176.420 177.300 0.142 0.000 1.211 354 P CA 0.022 63.225 63.100 0.171 0.000 0.781 354 P CB 0.399 32.180 31.700 0.135 0.000 0.877 355 D N 0.974 121.434 120.400 0.101 0.000 2.458 355 D HA 0.278 4.916 4.640 -0.003 0.000 0.243 355 D C 1.514 177.848 176.300 0.057 0.000 1.146 355 D CA 1.434 55.479 54.000 0.074 0.000 0.877 355 D CB 0.440 41.273 40.800 0.055 0.000 1.176 355 D HN 0.620 nan 8.370 nan 0.000 0.461 356 G N 1.397 110.223 108.800 0.044 0.000 4.024 356 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.206 356 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.206 356 G C 0.283 175.185 174.900 0.003 0.000 1.608 356 G CA -0.100 45.013 45.100 0.021 0.000 1.221 356 G HN 0.684 nan 8.290 nan 0.000 0.623 357 V N 4.746 124.662 119.914 0.004 0.000 2.644 357 V HA 0.471 4.589 4.120 -0.003 0.000 0.305 357 V C 0.901 176.929 176.094 -0.109 0.000 1.053 357 V CA 1.401 63.672 62.300 -0.049 0.000 1.186 357 V CB 0.134 31.932 31.823 -0.041 0.000 0.895 357 V HN 0.922 nan 8.190 nan 0.000 0.490 358 R N 4.482 124.879 120.500 -0.171 0.000 2.912 358 R HA 0.788 5.126 4.340 -0.003 0.000 0.262 358 R C -1.514 174.581 176.300 -0.342 0.000 1.057 358 R CA -1.066 54.896 56.100 -0.230 0.000 0.981 358 R CB 1.713 31.927 30.300 -0.143 0.000 1.201 358 R HN 0.363 nan 8.270 nan 0.000 0.484 359 V N 1.930 121.601 119.914 -0.406 0.000 2.385 359 V HA 0.205 4.323 4.120 -0.003 0.000 0.269 359 V C -0.256 175.662 176.094 -0.293 0.000 1.043 359 V CA -0.357 61.670 62.300 -0.454 0.000 0.906 359 V CB 0.889 32.283 31.823 -0.715 0.000 0.995 359 V HN 0.675 nan 8.190 nan 0.000 0.467 360 E N 5.331 125.416 120.200 -0.192 0.000 2.149 360 E HA 0.337 4.685 4.350 -0.003 0.000 0.255 360 E C -0.544 176.030 176.600 -0.043 0.000 0.888 360 E CA -0.539 55.794 56.400 -0.112 0.000 0.742 360 E CB 0.956 30.602 29.700 -0.089 0.000 1.164 360 E HN 0.715 nan 8.360 nan 0.000 0.422 361 N N 2.002 120.684 118.700 -0.029 0.000 2.753 361 N HA -0.172 4.566 4.740 -0.003 0.000 0.252 361 N C 0.709 176.346 175.510 0.211 0.000 1.071 361 N CA 0.925 54.013 53.050 0.063 0.000 0.690 361 N CB -1.247 37.273 38.487 0.056 0.000 0.906 361 N HN 0.981 nan 8.380 nan 0.000 0.552 362 G N -0.663 108.167 108.800 0.051 0.000 2.187 362 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.261 362 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.261 362 G C -0.100 174.682 174.900 -0.197 0.000 1.000 362 G CA 1.411 46.501 45.100 -0.016 0.000 0.718 362 G HN 0.850 nan 8.290 nan 0.000 0.519 363 H N -1.141 117.862 119.070 -0.111 0.000 2.928 363 H HA 0.728 5.282 4.556 -0.004 0.000 0.371 363 H C 0.180 175.368 175.328 -0.234 0.000 1.186 363 H CA -0.272 55.709 56.048 -0.112 0.000 1.134 363 H CB 1.662 31.413 29.762 -0.019 0.000 1.824 363 H HN 0.600 nan 8.280 nan 0.000 0.554 364 I N -2.131 118.366 120.570 -0.122 0.000 3.042 364 I HA 0.714 4.882 4.170 -0.003 0.000 0.310 364 I C -0.826 175.209 176.117 -0.136 0.000 1.117 364 I CA -0.543 60.606 61.300 -0.251 0.000 1.003 364 I CB 2.415 40.105 38.000 -0.517 0.000 1.228 364 I HN 0.446 nan 8.210 nan 0.000 0.443 365 T N 4.902 119.374 114.554 -0.137 0.000 2.786 365 T HA 0.474 4.822 4.350 -0.003 0.000 0.283 365 T C -0.106 174.530 174.700 -0.106 0.000 0.992 365 T CA -0.470 61.568 62.100 -0.104 0.000 0.954 365 T CB 0.940 69.766 68.868 -0.070 0.000 0.934 365 T HN 0.467 nan 8.240 nan 0.000 0.440 366 M N 5.921 125.418 119.600 -0.172 0.000 2.356 366 M HA 0.174 4.652 4.480 -0.003 0.000 0.348 366 M C -1.972 174.339 176.300 0.017 0.000 1.595 366 M CA -2.237 52.962 55.300 -0.168 0.000 1.095 366 M CB -0.438 31.790 32.600 -0.620 0.000 1.963 366 M HN 0.318 nan 8.290 nan 0.000 0.459 367 P HA 0.115 nan 4.420 nan 0.000 0.277 367 P C -0.634 176.800 177.300 0.223 0.000 1.240 367 P CA -0.266 62.908 63.100 0.123 0.000 0.798 367 P CB 0.954 32.703 31.700 0.081 0.000 0.979 368 D N 2.274 122.777 120.400 0.172 0.000 2.671 368 D HA 0.166 4.804 4.640 -0.003 0.000 0.228 368 D C 0.199 176.530 176.300 0.051 0.000 1.102 368 D CA 0.316 54.389 54.000 0.123 0.000 1.044 368 D CB -0.169 40.672 40.800 0.068 0.000 1.113 368 D HN 0.234 nan 8.370 nan 0.000 0.480 369 L N 2.301 123.567 121.223 0.071 0.000 2.357 369 L HA 0.336 4.674 4.340 -0.003 0.000 0.273 369 L C -1.889 174.977 176.870 -0.007 0.000 1.080 369 L CA -1.894 52.964 54.840 0.031 0.000 0.803 369 L CB 1.172 43.258 42.059 0.045 0.000 1.174 369 L HN -0.058 nan 8.230 nan 0.000 0.443 370 P HA 0.125 nan 4.420 nan 0.000 0.271 370 P C 0.357 177.651 177.300 -0.010 0.000 1.216 370 P CA 0.541 63.627 63.100 -0.023 0.000 0.776 370 P CB 1.137 32.832 31.700 -0.009 0.000 0.881 371 G N 2.897 111.689 108.800 -0.014 0.000 2.539 371 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.256 371 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.256 371 G C 0.887 175.769 174.900 -0.029 0.000 1.233 371 G CA 0.098 45.202 45.100 0.006 0.000 0.936 371 G HN 0.430 nan 8.290 nan 0.000 0.571 372 I N 1.779 122.290 120.570 -0.099 0.000 2.493 372 I HA 0.188 4.356 4.170 -0.003 0.000 0.254 372 I C 2.347 178.310 176.117 -0.257 0.000 1.160 372 I CA 1.719 62.858 61.300 -0.268 0.000 1.445 372 I CB -0.424 37.159 38.000 -0.694 0.000 1.086 372 I HN 1.956 nan 8.210 nan 0.000 0.433 373 G N -0.062 108.639 108.800 -0.165 0.000 2.134 373 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.209 373 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.209 373 G C 0.622 175.544 174.900 0.037 0.000 0.993 373 G CA -0.219 44.858 45.100 -0.040 0.000 0.669 373 G HN 0.334 nan 8.290 nan 0.000 0.519 374 F N 0.616 120.654 119.950 0.147 0.000 2.202 374 F HA -0.037 4.488 4.527 -0.003 0.000 0.301 374 F C 2.537 178.379 175.800 0.070 0.000 1.082 374 F CA 1.405 59.504 58.000 0.165 0.000 1.313 374 F CB 0.023 39.183 39.000 0.266 0.000 1.024 374 F HN 0.249 nan 8.300 nan 0.000 0.495 375 E N 0.233 120.490 120.200 0.094 0.000 2.160 375 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 375 E C 2.359 178.900 176.600 -0.099 0.000 0.991 375 E CA 1.048 57.265 56.400 -0.305 0.000 0.810 375 E CB -0.771 28.680 29.700 -0.415 0.000 0.742 375 E HN 0.377 nan 8.360 nan 0.000 0.466 376 G N 0.238 109.050 108.800 0.021 0.000 2.559 376 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 376 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 376 G C 0.624 175.575 174.900 0.085 0.000 1.126 376 G CA 0.059 45.188 45.100 0.049 0.000 0.778 376 G HN 0.101 nan 8.290 nan 0.000 0.543 377 K N 1.237 121.713 120.400 0.127 0.000 2.419 377 K HA 0.291 4.609 4.320 -0.003 0.000 0.244 377 K C 1.744 178.414 176.600 0.116 0.000 1.045 377 K CA 0.150 56.510 56.287 0.122 0.000 1.004 377 K CB 0.668 33.260 32.500 0.152 0.000 1.376 377 K HN 0.145 nan 8.250 nan 0.000 0.460 378 S N 2.735 118.491 115.700 0.093 0.000 2.368 378 S HA -0.270 4.198 4.470 -0.003 0.000 0.226 378 S C 1.410 176.041 174.600 0.051 0.000 1.044 378 S CA 1.938 60.199 58.200 0.102 0.000 1.062 378 S CB -0.383 62.857 63.200 0.067 0.000 0.931 378 S HN 0.815 nan 8.310 nan 0.000 0.440 379 D N 1.266 121.663 120.400 -0.005 0.000 2.263 379 D HA -0.088 4.550 4.640 -0.003 0.000 0.208 379 D C 2.019 178.232 176.300 -0.145 0.000 0.971 379 D CA 0.863 54.819 54.000 -0.073 0.000 0.867 379 D CB -0.400 40.348 40.800 -0.087 0.000 0.929 379 D HN 0.513 nan 8.370 nan 0.000 0.492 380 L N -0.947 120.204 121.223 -0.120 0.000 2.145 380 L HA -0.078 4.260 4.340 -0.003 0.000 0.201 380 L C 2.501 179.285 176.870 -0.144 0.000 1.075 380 L CA 0.458 55.169 54.840 -0.215 0.000 0.773 380 L CB -0.306 41.666 42.059 -0.146 0.000 0.936 380 L HN -0.122 nan 8.230 nan 0.000 0.451 381 Y N 1.397 121.613 120.300 -0.139 0.000 2.256 381 Y HA -0.324 4.224 4.550 -0.003 0.000 0.288 381 Y C 2.602 178.401 175.900 -0.168 0.000 1.155 381 Y CA 1.960 59.968 58.100 -0.154 0.000 1.203 381 Y CB -0.260 38.177 38.460 -0.038 0.000 0.980 381 Y HN 0.136 nan 8.280 nan 0.000 0.530 382 K N 0.016 120.292 120.400 -0.207 0.000 2.032 382 K HA -0.274 4.044 4.320 -0.003 0.000 0.209 382 K C 2.001 178.429 176.600 -0.287 0.000 1.048 382 K CA 2.014 58.153 56.287 -0.247 0.000 0.927 382 K CB -0.186 32.238 32.500 -0.127 0.000 0.712 382 K HN 0.210 nan 8.250 nan 0.000 0.441 383 E N 0.464 120.515 120.200 -0.249 0.000 2.077 383 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 383 E C 1.963 178.415 176.600 -0.247 0.000 0.989 383 E CA 1.638 57.919 56.400 -0.198 0.000 0.800 383 E CB -0.029 29.575 29.700 -0.159 0.000 0.746 383 E HN 0.352 nan 8.360 nan 0.000 0.452 384 M N 0.280 119.630 119.600 -0.417 0.000 2.099 384 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 384 M C 2.120 178.081 176.300 -0.564 0.000 1.067 384 M CA 1.812 56.724 55.300 -0.647 0.000 1.124 384 M CB -0.426 31.416 32.600 -1.263 0.000 1.353 384 M HN 0.012 nan 8.290 nan 0.000 0.410 385 K N 0.618 120.597 120.400 -0.701 0.000 2.362 385 K HA 0.060 4.378 4.320 -0.003 0.000 0.200 385 K C 1.770 178.258 176.600 -0.186 0.000 1.046 385 K CA 1.262 57.306 56.287 -0.405 0.000 0.952 385 K CB -0.303 31.815 32.500 -0.637 0.000 0.753 385 K HN 0.224 nan 8.250 nan 0.000 0.466 386 A N 1.472 124.172 122.820 -0.200 0.000 2.014 386 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 386 A C 2.061 179.619 177.584 -0.044 0.000 1.163 386 A CA 0.753 52.728 52.037 -0.104 0.000 0.652 386 A CB -0.318 18.619 19.000 -0.105 0.000 0.808 386 A HN 0.340 nan 8.150 nan 0.000 0.449 387 L N -1.346 119.861 121.223 -0.027 0.000 2.068 387 L HA 0.419 4.757 4.340 -0.003 0.000 0.204 387 L C 0.767 177.683 176.870 0.077 0.000 1.076 387 L CA 1.740 56.602 54.840 0.036 0.000 0.753 387 L CB -0.240 41.863 42.059 0.073 0.000 0.910 387 L HN 0.408 nan 8.230 nan 0.000 0.439 388 A N -1.128 121.773 122.820 0.135 0.000 2.577 388 A HA 0.652 4.970 4.320 -0.003 0.000 0.297 388 A C -0.888 176.808 177.584 0.187 0.000 1.060 388 A CA -0.512 51.610 52.037 0.142 0.000 0.697 388 A CB 1.025 20.109 19.000 0.140 0.000 1.281 388 A HN 0.230 nan 8.150 nan 0.000 0.402 389 E N 0.000 120.274 120.200 0.124 0.000 2.725 389 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 389 E CA 0.000 56.483 56.400 0.138 0.000 0.976 389 E CB 0.000 29.757 29.700 0.095 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440