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 3kpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAHVVILGAG TGGMPAAYEM KEALGSGHEV TLISANDYFQ FVPSNPWVGV DATA SEQUENCE GWKERDDIAF PIRHYVERKG IHFIAQSAEQ IDAEAQNITL ADGNTVHYDY DATA SEQUENCE LMIATGPKLA FENVPGSDPH EGPVQSICTV DHAERAFAEY QALLREPGPI DATA SEQUENCE VIGAMAGASC FGPAYEYAMI VASDLKKRGM RDKIPSFTFI TSEPYIGHLG DATA SEQUENCE IQGVGDSKGI LTKGLKEEGI EAYTNCKVTK VEDNKMYVTQ VDEKGETIKE DATA SEQUENCE MVLPVKFGMM IPAFKGVPAV AGVEGLCNPG GFVLVDEHQR SKKYANIFAA DATA SEQUENCE GIAIAIPPVE TTPVPTGAPK TGYMIESMVS AAVHNIKADL EGRKGEQTMG DATA SEQUENCE TWNAVCFADM GDRGAAFIAL PQLKPRKVDV FAYGRWVHLA KVAFEKYFIR DATA SEQUENCE KMKMGVSEPF YEKVLFKMMG ITRLKEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.403 32.600 -0.329 0.000 1.302 2 A N 2.977 126.004 122.820 0.345 0.000 2.567 2 A HA 0.229 4.549 4.320 -0.000 0.000 0.240 2 A C -0.366 177.515 177.584 0.494 0.000 1.053 2 A CA 0.352 52.657 52.037 0.447 0.000 0.755 2 A CB -0.255 19.031 19.000 0.477 0.000 0.978 2 A HN 0.852 nan 8.150 nan 0.000 0.507 3 H N 2.237 121.478 119.070 0.285 0.000 2.552 3 H HA 0.511 5.067 4.556 -0.000 0.000 0.311 3 H C -1.130 174.350 175.328 0.253 0.000 1.071 3 H CA -0.756 55.439 56.048 0.244 0.000 1.307 3 H CB 0.835 30.731 29.762 0.223 0.000 1.416 3 H HN 0.380 nan 8.280 nan 0.000 0.464 4 V N 6.762 126.862 119.914 0.311 0.000 2.398 4 V HA 0.190 4.310 4.120 -0.000 0.000 0.286 4 V C -0.254 175.847 176.094 0.011 0.000 1.026 4 V CA -0.715 61.659 62.300 0.124 0.000 0.868 4 V CB 1.449 33.317 31.823 0.075 0.000 0.982 4 V HN 0.506 nan 8.190 nan 0.000 0.443 5 V N 6.515 126.378 119.914 -0.086 0.000 2.448 5 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 5 V C -0.290 175.751 176.094 -0.089 0.000 1.025 5 V CA -0.448 61.788 62.300 -0.107 0.000 0.859 5 V CB 1.850 33.567 31.823 -0.176 0.000 0.988 5 V HN 0.694 nan 8.190 nan 0.000 0.431 6 I N 5.248 125.794 120.570 -0.040 0.000 2.362 6 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 6 I C -0.358 175.742 176.117 -0.028 0.000 0.994 6 I CA -0.263 61.016 61.300 -0.035 0.000 1.158 6 I CB 1.610 39.601 38.000 -0.014 0.000 1.315 6 I HN 0.367 nan 8.210 nan 0.000 0.451 7 L N 7.007 128.201 121.223 -0.048 0.000 2.272 7 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 7 L C 0.002 176.857 176.870 -0.025 0.000 1.045 7 L CA -0.069 54.744 54.840 -0.046 0.000 0.842 7 L CB 0.595 42.605 42.059 -0.081 0.000 1.224 7 L HN 0.898 nan 8.230 nan 0.000 0.430 8 G N 3.350 112.147 108.800 -0.004 0.000 3.438 8 G HA2 0.036 3.996 3.960 -0.000 0.000 0.684 8 G HA3 0.036 3.996 3.960 -0.000 0.000 0.684 8 G C -0.481 174.442 174.900 0.038 0.000 1.192 8 G CA -0.327 44.774 45.100 0.001 0.000 1.013 8 G HN 0.916 nan 8.290 nan 0.000 0.530 9 A N 1.751 124.605 122.820 0.058 0.000 3.245 9 A HA 0.820 5.140 4.320 -0.000 0.000 0.282 9 A C 1.179 178.849 177.584 0.143 0.000 1.417 9 A CA 1.034 53.131 52.037 0.100 0.000 1.149 9 A CB -0.123 18.953 19.000 0.126 0.000 1.155 9 A HN 2.032 nan 8.150 nan 0.000 0.602 10 G N -0.686 108.196 108.800 0.137 0.000 3.008 10 G HA2 0.387 4.347 3.960 -0.000 0.000 0.181 10 G HA3 0.387 4.347 3.960 -0.000 0.000 0.181 10 G C 0.902 176.030 174.900 0.380 0.000 1.309 10 G CA 0.549 45.737 45.100 0.146 0.000 1.009 10 G HN 0.156 nan 8.290 nan 0.000 0.584 11 T N 0.164 114.896 114.554 0.297 0.000 2.759 11 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 11 T C 2.243 177.176 174.700 0.388 0.000 1.042 11 T CA 2.087 64.435 62.100 0.413 0.000 1.140 11 T CB -0.401 68.558 68.868 0.151 0.000 0.864 11 T HN 0.537 nan 8.240 nan 0.000 0.455 12 G N 0.284 109.221 108.800 0.227 0.000 2.490 12 G HA2 0.188 4.148 3.960 -0.000 0.000 0.211 12 G HA3 0.188 4.148 3.960 -0.000 0.000 0.211 12 G C 1.709 176.704 174.900 0.158 0.000 1.159 12 G CA 0.657 45.865 45.100 0.180 0.000 0.819 12 G HN 0.525 nan 8.290 nan 0.000 0.539 13 G N 0.631 109.509 108.800 0.129 0.000 2.402 13 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 13 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 13 G C 1.836 176.770 174.900 0.056 0.000 1.162 13 G CA 0.801 45.949 45.100 0.080 0.000 0.777 13 G HN 0.262 nan 8.290 nan 0.000 0.539 14 M N 0.733 120.389 119.600 0.094 0.000 2.059 14 M HA -0.050 4.430 4.480 -0.000 0.000 0.259 14 M C -0.099 176.176 176.300 -0.041 0.000 1.072 14 M CA 1.681 56.964 55.300 -0.029 0.000 1.117 14 M CB -1.284 31.312 32.600 -0.006 0.000 1.320 14 M HN 0.071 nan 8.290 nan 0.000 0.408 15 P HA -0.099 nan 4.420 nan 0.000 0.218 15 P C 1.028 178.388 177.300 0.101 0.000 1.148 15 P CA 1.838 65.011 63.100 0.121 0.000 0.822 15 P CB -0.248 31.623 31.700 0.287 0.000 0.784 16 A N -0.165 122.698 122.820 0.073 0.000 1.930 16 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 16 A C 2.291 179.870 177.584 -0.008 0.000 1.175 16 A CA 1.855 53.914 52.037 0.037 0.000 0.627 16 A CB -1.471 17.546 19.000 0.027 0.000 0.815 16 A HN 0.194 nan 8.150 nan 0.000 0.443 17 A N -1.165 121.617 122.820 -0.062 0.000 1.873 17 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 17 A C 2.071 179.595 177.584 -0.100 0.000 1.186 17 A CA 1.527 53.495 52.037 -0.115 0.000 0.616 17 A CB -0.798 18.084 19.000 -0.195 0.000 0.823 17 A HN 0.526 nan 8.150 nan 0.000 0.442 18 Y N 0.437 120.696 120.300 -0.068 0.000 2.145 18 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 18 Y C 2.470 178.324 175.900 -0.076 0.000 1.145 18 Y CA 1.626 59.668 58.100 -0.097 0.000 1.148 18 Y CB -0.611 37.751 38.460 -0.164 0.000 0.981 18 Y HN 0.459 nan 8.280 nan 0.000 0.507 19 E N -1.052 119.213 120.200 0.108 0.000 2.106 19 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 19 E C 2.080 178.689 176.600 0.015 0.000 0.984 19 E CA 1.320 57.755 56.400 0.058 0.000 0.806 19 E CB -0.262 29.481 29.700 0.072 0.000 0.750 19 E HN 0.327 nan 8.360 nan 0.000 0.458 20 M N 1.132 120.728 119.600 -0.007 0.000 2.132 20 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 20 M C 2.008 178.288 176.300 -0.034 0.000 1.065 20 M CA 1.567 56.839 55.300 -0.046 0.000 1.122 20 M CB 0.056 32.623 32.600 -0.055 0.000 1.365 20 M HN -0.214 nan 8.290 nan 0.000 0.411 21 K N 0.183 120.579 120.400 -0.007 0.000 2.025 21 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 21 K C 1.915 178.518 176.600 0.005 0.000 1.049 21 K CA 2.022 58.310 56.287 0.002 0.000 0.933 21 K CB -0.477 32.029 32.500 0.009 0.000 0.714 21 K HN 0.468 nan 8.250 nan 0.000 0.438 22 E N -0.116 120.092 120.200 0.013 0.000 2.085 22 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 22 E C 1.625 178.221 176.600 -0.007 0.000 0.994 22 E CA 1.705 58.108 56.400 0.004 0.000 0.801 22 E CB -0.430 29.273 29.700 0.005 0.000 0.743 22 E HN 0.323 nan 8.360 nan 0.000 0.453 23 A N -0.336 122.472 122.820 -0.020 0.000 2.014 23 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 23 A C 1.922 179.469 177.584 -0.062 0.000 1.163 23 A CA 1.083 53.095 52.037 -0.043 0.000 0.652 23 A CB -0.179 18.780 19.000 -0.068 0.000 0.808 23 A HN 0.345 nan 8.150 nan 0.000 0.449 24 L N -2.213 118.976 121.223 -0.057 0.000 2.470 24 L HA 0.349 4.689 4.340 -0.000 0.000 0.219 24 L C 1.432 178.340 176.870 0.064 0.000 1.071 24 L CA 1.208 56.010 54.840 -0.063 0.000 0.850 24 L CB -0.831 41.147 42.059 -0.135 0.000 1.040 24 L HN 0.634 nan 8.230 nan 0.000 0.475 25 G N -0.540 108.286 108.800 0.042 0.000 2.693 25 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.226 25 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.226 25 G C 0.853 175.788 174.900 0.059 0.000 1.354 25 G CA 0.292 45.420 45.100 0.047 0.000 0.873 25 G HN 0.344 nan 8.290 nan 0.000 0.562 26 S N -0.845 114.875 115.700 0.032 0.000 2.453 26 S HA 0.143 4.613 4.470 -0.000 0.000 0.231 26 S C 2.421 177.021 174.600 0.000 0.000 1.005 26 S CA 1.670 59.876 58.200 0.010 0.000 0.949 26 S CB -0.189 63.010 63.200 -0.002 0.000 0.774 26 S HN 2.079 nan 8.310 nan 0.000 0.510 27 G N 0.366 109.166 108.800 0.001 0.000 2.598 27 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 27 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 27 G C 0.032 174.787 174.900 -0.242 0.000 1.131 27 G CA 0.117 45.152 45.100 -0.107 0.000 0.785 27 G HN 0.617 nan 8.290 nan 0.000 0.539 28 H N -0.826 118.247 119.070 0.006 0.000 2.529 28 H HA 0.406 4.962 4.556 -0.000 0.000 0.348 28 H C -0.574 174.762 175.328 0.014 0.000 1.079 28 H CA -0.774 55.291 56.048 0.027 0.000 1.198 28 H CB 1.736 31.521 29.762 0.037 0.000 1.521 28 H HN 0.120 nan 8.280 nan 0.000 0.514 29 E N 2.704 122.978 120.200 0.124 0.000 2.376 29 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 29 E C -0.916 175.809 176.600 0.209 0.000 1.009 29 E CA -0.277 56.155 56.400 0.052 0.000 0.902 29 E CB 0.586 30.194 29.700 -0.152 0.000 0.972 29 E HN 0.280 nan 8.360 nan 0.000 0.439 30 V N 4.571 124.540 119.914 0.092 0.000 2.407 30 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 30 V C -0.299 175.878 176.094 0.138 0.000 1.018 30 V CA -0.689 61.689 62.300 0.130 0.000 0.842 30 V CB 1.935 33.782 31.823 0.039 0.000 0.996 30 V HN 0.698 nan 8.190 nan 0.000 0.426 31 T N 6.208 120.906 114.554 0.239 0.000 2.779 31 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 31 T C -0.681 174.103 174.700 0.140 0.000 0.987 31 T CA -0.296 61.954 62.100 0.250 0.000 0.966 31 T CB 1.454 70.554 68.868 0.387 0.000 0.933 31 T HN 0.408 nan 8.240 nan 0.000 0.442 32 L N 5.226 126.547 121.223 0.162 0.000 2.287 32 L HA 0.652 4.992 4.340 -0.000 0.000 0.287 32 L C -1.170 175.799 176.870 0.165 0.000 1.022 32 L CA -0.460 54.477 54.840 0.162 0.000 0.814 32 L CB 0.416 42.591 42.059 0.193 0.000 1.217 32 L HN 0.616 nan 8.230 nan 0.000 0.420 33 I N 4.191 124.801 120.570 0.067 0.000 2.378 33 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 33 I C -0.084 176.031 176.117 -0.004 0.000 0.992 33 I CA -0.294 60.988 61.300 -0.031 0.000 1.154 33 I CB 1.748 39.722 38.000 -0.044 0.000 1.315 33 I HN 0.594 nan 8.210 nan 0.000 0.448 34 S N 2.807 118.477 115.700 -0.050 0.000 2.564 34 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 34 S C 0.663 175.218 174.600 -0.075 0.000 1.124 34 S CA -0.150 58.046 58.200 -0.007 0.000 0.869 34 S CB 1.953 65.228 63.200 0.125 0.000 1.105 34 S HN 0.716 nan 8.310 nan 0.000 0.472 35 A N 3.091 125.863 122.820 -0.079 0.000 1.972 35 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 35 A C 0.593 178.117 177.584 -0.100 0.000 1.169 35 A CA 1.212 53.195 52.037 -0.090 0.000 0.635 35 A CB -0.620 18.325 19.000 -0.092 0.000 0.810 35 A HN 0.812 nan 8.150 nan 0.000 0.446 36 N N -0.724 117.889 118.700 -0.145 0.000 2.404 36 N HA 0.384 5.124 4.740 -0.000 0.000 0.297 36 N C -0.609 174.876 175.510 -0.040 0.000 1.163 36 N CA -0.019 52.903 53.050 -0.215 0.000 0.864 36 N CB 1.114 39.174 38.487 -0.711 0.000 1.247 36 N HN 0.263 nan 8.380 nan 0.000 0.510 37 D N -0.468 119.991 120.400 0.098 0.000 2.328 37 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 37 D C -0.564 175.917 176.300 0.301 0.000 1.072 37 D CA 0.195 54.395 54.000 0.333 0.000 0.850 37 D CB -0.269 40.727 40.800 0.327 0.000 0.922 37 D HN 0.564 nan 8.370 nan 0.000 0.516 38 Y N -2.163 118.199 120.300 0.104 0.000 2.536 38 Y HA 0.609 5.159 4.550 -0.000 0.000 0.347 38 Y C -1.013 174.841 175.900 -0.077 0.000 1.000 38 Y CA -2.362 55.737 58.100 -0.002 0.000 1.051 38 Y CB 0.803 39.266 38.460 0.005 0.000 1.259 38 Y HN -0.180 nan 8.280 nan 0.000 0.468 39 F N 3.624 123.381 119.950 -0.321 0.000 2.379 39 F HA 0.479 5.006 4.527 -0.000 0.000 0.332 39 F C -0.496 175.230 175.800 -0.123 0.000 1.096 39 F CA -0.378 57.402 58.000 -0.367 0.000 1.105 39 F CB 1.255 39.838 39.000 -0.695 0.000 1.189 39 F HN 0.737 nan 8.300 nan 0.000 0.515 40 Q N 5.239 124.485 119.800 -0.923 0.000 2.347 40 Q HA 0.340 4.680 4.340 -0.000 0.000 0.271 40 Q C -1.856 173.737 176.000 -0.677 0.000 1.064 40 Q CA -0.910 54.631 55.803 -0.436 0.000 0.800 40 Q CB 2.069 30.741 28.738 -0.110 0.000 1.304 40 Q HN 0.701 nan 8.270 nan 0.000 0.438 41 F N 4.072 123.900 119.950 -0.203 0.000 2.423 41 F HA 0.202 4.729 4.527 -0.000 0.000 0.356 41 F C 0.577 176.328 175.800 -0.081 0.000 1.170 41 F CA -0.399 57.579 58.000 -0.037 0.000 1.163 41 F CB 0.601 39.725 39.000 0.206 0.000 1.318 41 F HN 0.611 nan 8.300 nan 0.000 0.569 42 V N 7.371 126.980 119.914 -0.508 0.000 2.324 42 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 42 V C -0.630 175.260 176.094 -0.340 0.000 1.060 42 V CA 2.039 64.124 62.300 -0.359 0.000 1.042 42 V CB -1.347 30.289 31.823 -0.311 0.000 0.650 42 V HN 0.568 nan 8.190 nan 0.000 0.450 43 P HA -0.054 nan 4.420 nan 0.000 0.228 43 P C 1.521 178.740 177.300 -0.135 0.000 1.151 43 P CA 1.182 64.076 63.100 -0.343 0.000 0.770 43 P CB -0.042 31.380 31.700 -0.464 0.000 0.786 44 S N -1.263 114.398 115.700 -0.066 0.000 2.548 44 S HA 0.040 4.510 4.470 -0.000 0.000 0.215 44 S C 1.592 176.278 174.600 0.143 0.000 0.976 44 S CA 0.040 58.299 58.200 0.098 0.000 0.908 44 S CB -0.621 62.728 63.200 0.248 0.000 0.781 44 S HN 0.181 nan 8.310 nan 0.000 0.519 45 N N 2.396 121.142 118.700 0.077 0.000 2.166 45 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 45 N C -1.188 174.403 175.510 0.136 0.000 1.019 45 N CA 1.192 54.297 53.050 0.092 0.000 0.856 45 N CB -1.438 37.068 38.487 0.031 0.000 0.993 45 N HN 0.307 nan 8.380 nan 0.000 0.426 46 P HA -0.089 nan 4.420 nan 0.000 0.216 46 P C 1.049 178.575 177.300 0.378 0.000 1.150 46 P CA 0.991 64.235 63.100 0.241 0.000 0.837 46 P CB -0.140 31.761 31.700 0.334 0.000 0.786 47 W N -0.768 120.593 121.300 0.100 0.000 2.363 47 W HA -0.092 4.568 4.660 -0.000 0.000 0.296 47 W C 2.251 178.790 176.519 0.033 0.000 1.212 47 W CA 0.714 58.108 57.345 0.082 0.000 1.260 47 W CB -1.600 27.988 29.460 0.213 0.000 1.131 47 W HN -0.244 nan 8.180 nan 0.000 0.530 48 V N 0.205 120.278 119.914 0.265 0.000 2.407 48 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 48 V C 2.392 178.513 176.094 0.045 0.000 1.055 48 V CA 2.063 64.434 62.300 0.118 0.000 1.049 48 V CB -1.500 30.399 31.823 0.126 0.000 0.662 48 V HN 0.298 nan 8.190 nan 0.000 0.455 49 G N -1.297 107.585 108.800 0.137 0.000 2.498 49 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 49 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 49 G C 1.352 176.429 174.900 0.296 0.000 1.119 49 G CA 1.095 46.340 45.100 0.243 0.000 0.766 49 G HN 0.438 nan 8.290 nan 0.000 0.552 50 V N -0.386 119.503 119.914 -0.041 0.000 3.380 50 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 50 V C 1.645 177.428 176.094 -0.519 0.000 1.434 50 V CA 1.017 63.081 62.300 -0.395 0.000 1.075 50 V CB -0.104 31.169 31.823 -0.916 0.000 0.954 50 V HN 0.766 nan 8.190 nan 0.000 0.444 51 G N -0.364 107.933 108.800 -0.837 0.000 2.148 51 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 51 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 51 G C 0.333 175.146 174.900 -0.146 0.000 0.981 51 G CA 0.526 44.965 45.100 -1.102 0.000 0.670 51 G HN 0.536 nan 8.290 nan 0.000 0.528 52 W N 0.368 121.509 121.300 -0.264 0.000 2.905 52 W HA 0.442 5.102 4.660 -0.000 0.000 0.251 52 W C 1.363 177.949 176.519 0.112 0.000 1.305 52 W CA 0.313 57.577 57.345 -0.136 0.000 1.465 52 W CB 0.192 29.395 29.460 -0.430 0.000 1.122 52 W HN 0.208 nan 8.180 nan 0.000 0.659 53 K N 0.199 120.791 120.400 0.319 0.000 2.512 53 K HA 0.259 4.579 4.320 -0.000 0.000 0.263 53 K C -0.281 176.395 176.600 0.127 0.000 0.966 53 K CA -0.771 55.677 56.287 0.268 0.000 0.851 53 K CB 2.731 35.444 32.500 0.355 0.000 1.395 53 K HN -0.401 nan 8.250 nan 0.000 0.440 54 E N 1.418 121.689 120.200 0.118 0.000 2.221 54 E HA 0.193 4.543 4.350 -0.000 0.000 0.268 54 E C 0.511 177.168 176.600 0.094 0.000 0.933 54 E CA -0.479 55.972 56.400 0.084 0.000 0.809 54 E CB 1.854 31.601 29.700 0.078 0.000 1.190 54 E HN 0.572 nan 8.360 nan 0.000 0.406 55 R N 1.638 122.182 120.500 0.074 0.000 2.134 55 R HA -0.228 4.112 4.340 -0.000 0.000 0.248 55 R C 0.919 177.259 176.300 0.066 0.000 1.143 55 R CA 2.612 58.745 56.100 0.055 0.000 0.957 55 R CB -0.170 30.134 30.300 0.006 0.000 0.867 55 R HN 0.518 nan 8.270 nan 0.000 0.441 56 D N -0.570 119.869 120.400 0.065 0.000 2.378 56 D HA -0.107 4.533 4.640 -0.000 0.000 0.227 56 D C 0.556 176.922 176.300 0.111 0.000 1.012 56 D CA 0.597 54.646 54.000 0.083 0.000 0.905 56 D CB -0.157 40.683 40.800 0.067 0.000 0.895 56 D HN 0.273 nan 8.370 nan 0.000 0.532 57 D N 0.152 120.622 120.400 0.117 0.000 2.305 57 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 57 D C 1.812 178.207 176.300 0.159 0.000 0.974 57 D CA 0.550 54.625 54.000 0.124 0.000 0.871 57 D CB 0.460 41.337 40.800 0.129 0.000 0.947 57 D HN 0.599 nan 8.370 nan 0.000 0.516 58 I N -3.807 116.878 120.570 0.191 0.000 4.442 58 I HA 0.507 4.677 4.170 -0.000 0.000 0.331 58 I C 0.040 176.339 176.117 0.304 0.000 1.364 58 I CA -0.467 60.988 61.300 0.258 0.000 1.207 58 I CB 0.927 39.075 38.000 0.247 0.000 1.298 58 I HN -0.235 nan 8.210 nan 0.000 0.463 59 A N 1.694 124.675 122.820 0.268 0.000 2.475 59 A HA 0.868 5.187 4.320 -0.000 0.000 0.301 59 A C -1.144 176.642 177.584 0.337 0.000 1.059 59 A CA -0.479 51.707 52.037 0.248 0.000 0.710 59 A CB 1.395 20.456 19.000 0.102 0.000 1.288 59 A HN 0.457 nan 8.150 nan 0.000 0.408 60 F N -0.755 119.365 119.950 0.284 0.000 2.654 60 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 60 F C -3.305 172.685 175.800 0.316 0.000 1.108 60 F CA -2.742 55.402 58.000 0.240 0.000 0.957 60 F CB 1.107 40.210 39.000 0.172 0.000 1.309 60 F HN 0.259 nan 8.300 nan 0.000 0.446 61 P HA 0.278 nan 4.420 nan 0.000 0.267 61 P C 0.480 178.042 177.300 0.437 0.000 1.205 61 P CA 0.108 63.433 63.100 0.374 0.000 0.765 61 P CB 0.996 32.887 31.700 0.318 0.000 0.828 62 I N 2.332 122.993 120.570 0.151 0.000 2.480 62 I HA -0.107 4.062 4.170 -0.000 0.000 0.251 62 I C 2.602 178.641 176.117 -0.129 0.000 1.124 62 I CA 0.693 61.961 61.300 -0.054 0.000 1.444 62 I CB -0.278 37.371 38.000 -0.585 0.000 1.098 62 I HN 0.355 nan 8.210 nan 0.000 0.428 63 R N 0.681 121.105 120.500 -0.128 0.000 2.122 63 R HA -0.312 4.028 4.340 -0.000 0.000 0.236 63 R C 2.622 178.936 176.300 0.023 0.000 1.129 63 R CA 2.287 58.387 56.100 -0.000 0.000 0.925 63 R CB -0.728 29.733 30.300 0.270 0.000 0.850 63 R HN 0.430 nan 8.270 nan 0.000 0.431 64 H N -0.876 118.140 119.070 -0.089 0.000 2.390 64 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 64 H C 1.598 176.794 175.328 -0.221 0.000 1.106 64 H CA 2.244 58.168 56.048 -0.208 0.000 1.297 64 H CB -0.083 29.461 29.762 -0.364 0.000 1.375 64 H HN 0.391 nan 8.280 nan 0.000 0.509 65 Y N 0.183 120.439 120.300 -0.073 0.000 2.314 65 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 65 Y C 2.944 178.826 175.900 -0.030 0.000 1.129 65 Y CA 1.185 59.226 58.100 -0.099 0.000 1.201 65 Y CB -0.170 38.327 38.460 0.061 0.000 0.999 65 Y HN 0.178 nan 8.280 nan 0.000 0.541 66 V N -3.093 116.841 119.914 0.032 0.000 2.825 66 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 66 V C 1.665 177.747 176.094 -0.021 0.000 1.068 66 V CA 1.065 63.334 62.300 -0.052 0.000 1.088 66 V CB -0.362 31.298 31.823 -0.272 0.000 0.733 66 V HN 0.233 nan 8.190 nan 0.000 0.468 67 E N 1.797 121.982 120.200 -0.026 0.000 2.106 67 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 67 E C 2.301 178.881 176.600 -0.033 0.000 0.984 67 E CA 1.604 58.011 56.400 0.010 0.000 0.806 67 E CB -0.222 29.513 29.700 0.059 0.000 0.750 67 E HN 0.778 nan 8.360 nan 0.000 0.458 68 R N 0.669 121.097 120.500 -0.120 0.000 2.328 68 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 68 R C 1.450 177.718 176.300 -0.054 0.000 1.056 68 R CA 0.959 56.983 56.100 -0.127 0.000 1.016 68 R CB -0.004 30.131 30.300 -0.276 0.000 0.872 68 R HN -0.146 nan 8.270 nan 0.000 0.471 69 K N -0.306 120.090 120.400 -0.007 0.000 2.374 69 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 69 K C 0.585 177.187 176.600 0.004 0.000 1.040 69 K CA 0.581 56.885 56.287 0.028 0.000 1.085 69 K CB 1.074 33.667 32.500 0.155 0.000 0.873 69 K HN 0.386 nan 8.250 nan 0.000 0.539 70 G N 0.639 109.426 108.800 -0.022 0.000 2.176 70 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 70 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 70 G C -0.008 174.807 174.900 -0.141 0.000 0.986 70 G CA -0.004 45.057 45.100 -0.064 0.000 0.643 70 G HN 0.201 nan 8.290 nan 0.000 0.522 71 I N 1.279 121.799 120.570 -0.084 0.000 2.428 71 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 71 I C 0.664 176.784 176.117 0.005 0.000 1.019 71 I CA -0.819 60.428 61.300 -0.088 0.000 1.351 71 I CB 0.740 38.700 38.000 -0.067 0.000 1.412 71 I HN 0.123 nan 8.210 nan 0.000 0.513 72 H N 5.506 124.632 119.070 0.094 0.000 2.668 72 H HA 0.229 4.785 4.556 -0.000 0.000 0.303 72 H C -0.869 174.571 175.328 0.187 0.000 1.074 72 H CA -0.527 55.592 56.048 0.118 0.000 1.406 72 H CB 0.912 30.728 29.762 0.090 0.000 1.442 72 H HN 0.387 nan 8.280 nan 0.000 0.482 73 F N 4.463 124.496 119.950 0.139 0.000 2.436 73 F HA 0.445 4.972 4.527 -0.000 0.000 0.340 73 F C -1.036 174.801 175.800 0.061 0.000 1.113 73 F CA -1.308 56.735 58.000 0.073 0.000 1.022 73 F CB 0.561 39.592 39.000 0.052 0.000 1.128 73 F HN 0.398 nan 8.300 nan 0.000 0.466 74 I N 6.010 126.224 120.570 -0.593 0.000 2.411 74 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 74 I C -0.313 175.281 176.117 -0.872 0.000 1.012 74 I CA -0.769 60.188 61.300 -0.571 0.000 1.119 74 I CB 1.723 39.584 38.000 -0.232 0.000 1.261 74 I HN 0.786 nan 8.210 nan 0.000 0.448 75 A N 6.200 128.512 122.820 -0.847 0.000 3.004 75 A HA 0.517 4.837 4.320 -0.000 0.000 0.286 75 A C -0.135 177.299 177.584 -0.249 0.000 1.632 75 A CA 0.038 51.750 52.037 -0.542 0.000 1.339 75 A CB -0.153 18.689 19.000 -0.263 0.000 1.136 75 A HN 0.710 nan 8.150 nan 0.000 0.577 76 Q N 0.510 120.181 119.800 -0.216 0.000 2.391 76 Q HA 0.472 4.812 4.340 -0.000 0.000 0.279 76 Q C -0.521 175.418 176.000 -0.102 0.000 1.028 76 Q CA -0.275 55.452 55.803 -0.127 0.000 0.836 76 Q CB 1.912 30.581 28.738 -0.115 0.000 1.414 76 Q HN 0.584 nan 8.270 nan 0.000 0.397 77 S N 1.805 117.461 115.700 -0.073 0.000 2.545 77 S HA 0.733 5.203 4.470 -0.000 0.000 0.275 77 S C -0.477 174.090 174.600 -0.055 0.000 1.299 77 S CA -0.005 58.157 58.200 -0.064 0.000 1.048 77 S CB 0.653 63.821 63.200 -0.053 0.000 0.938 77 S HN 0.717 nan 8.310 nan 0.000 0.496 78 A N 4.058 126.845 122.820 -0.055 0.000 2.409 78 A HA 0.381 4.701 4.320 -0.000 0.000 0.267 78 A C 0.958 178.517 177.584 -0.042 0.000 1.127 78 A CA -0.436 51.573 52.037 -0.046 0.000 0.795 78 A CB 0.098 19.069 19.000 -0.049 0.000 1.061 78 A HN 0.948 nan 8.150 nan 0.000 0.502 79 E N 0.729 120.909 120.200 -0.034 0.000 2.276 79 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 79 E C 0.532 177.115 176.600 -0.029 0.000 0.983 79 E CA 0.704 57.086 56.400 -0.030 0.000 0.861 79 E CB 0.346 30.031 29.700 -0.024 0.000 0.817 79 E HN 0.812 nan 8.360 nan 0.000 0.485 80 Q N -0.008 119.776 119.800 -0.026 0.000 2.377 80 Q HA 0.479 4.819 4.340 -0.000 0.000 0.279 80 Q C -1.618 174.368 176.000 -0.023 0.000 1.049 80 Q CA -0.425 55.363 55.803 -0.025 0.000 0.825 80 Q CB 1.834 30.561 28.738 -0.018 0.000 1.401 80 Q HN -0.031 nan 8.270 nan 0.000 0.404 81 I N 2.587 123.139 120.570 -0.030 0.000 2.410 81 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 81 I C -1.023 175.072 176.117 -0.037 0.000 1.009 81 I CA -0.636 60.648 61.300 -0.026 0.000 1.111 81 I CB 1.788 39.753 38.000 -0.057 0.000 1.262 81 I HN 0.484 nan 8.210 nan 0.000 0.443 82 D N 5.714 126.100 120.400 -0.023 0.000 2.467 82 D HA 0.380 5.020 4.640 -0.000 0.000 0.220 82 D C 0.750 177.004 176.300 -0.078 0.000 1.103 82 D CA -0.286 53.688 54.000 -0.045 0.000 0.886 82 D CB 1.834 42.614 40.800 -0.033 0.000 1.025 82 D HN 0.635 nan 8.370 nan 0.000 0.514 83 A N 3.977 126.709 122.820 -0.147 0.000 2.066 83 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 83 A C 1.834 179.325 177.584 -0.154 0.000 1.157 83 A CA 0.688 52.564 52.037 -0.268 0.000 0.670 83 A CB -0.141 18.347 19.000 -0.853 0.000 0.804 83 A HN 0.562 nan 8.150 nan 0.000 0.453 84 E N 0.513 120.679 120.200 -0.057 0.000 2.033 84 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 84 E C 2.020 178.586 176.600 -0.056 0.000 0.979 84 E CA 1.188 57.588 56.400 0.001 0.000 0.802 84 E CB -0.268 29.452 29.700 0.034 0.000 0.763 84 E HN 0.418 nan 8.360 nan 0.000 0.449 85 A N 0.507 123.285 122.820 -0.070 0.000 2.206 85 A HA -0.063 4.257 4.320 -0.000 0.000 0.211 85 A C 0.752 178.213 177.584 -0.206 0.000 1.158 85 A CA 0.811 52.802 52.037 -0.077 0.000 0.761 85 A CB -0.340 18.638 19.000 -0.037 0.000 0.801 85 A HN 0.433 nan 8.150 nan 0.000 0.473 86 Q N -0.783 118.795 119.800 -0.370 0.000 2.475 86 Q HA -0.229 4.111 4.340 -0.000 0.000 0.280 86 Q C -0.536 174.891 176.000 -0.954 0.000 1.234 86 Q CA 0.693 55.905 55.803 -0.986 0.000 0.873 86 Q CB -2.070 25.894 28.738 -1.289 0.000 1.256 86 Q HN 0.987 nan 8.270 nan 0.000 0.475 87 N N -0.083 118.427 118.700 -0.316 0.000 2.328 87 N HA 0.741 5.481 4.740 -0.000 0.000 0.299 87 N C -0.876 174.659 175.510 0.041 0.000 1.179 87 N CA -1.016 51.971 53.050 -0.105 0.000 0.793 87 N CB 1.260 39.737 38.487 -0.017 0.000 1.366 87 N HN 0.158 nan 8.380 nan 0.000 0.493 88 I N 0.555 121.167 120.570 0.070 0.000 2.389 88 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 88 I C -0.308 175.821 176.117 0.020 0.000 0.999 88 I CA -0.695 60.633 61.300 0.046 0.000 1.129 88 I CB 1.882 39.907 38.000 0.043 0.000 1.288 88 I HN 0.428 nan 8.210 nan 0.000 0.444 89 T N 7.183 121.739 114.554 0.004 0.000 2.771 89 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 89 T C 0.113 174.805 174.700 -0.014 0.000 0.954 89 T CA -0.360 61.738 62.100 -0.004 0.000 1.045 89 T CB 0.588 69.452 68.868 -0.006 0.000 0.917 89 T HN 0.264 nan 8.240 nan 0.000 0.484 90 L N 1.818 123.032 121.223 -0.016 0.000 2.387 90 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 90 L C 1.906 178.760 176.870 -0.027 0.000 1.059 90 L CA -1.085 53.739 54.840 -0.028 0.000 0.801 90 L CB 0.445 42.483 42.059 -0.035 0.000 1.223 90 L HN 0.710 nan 8.230 nan 0.000 0.456 91 A N 0.837 123.638 122.820 -0.033 0.000 1.940 91 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 91 A C 1.504 179.074 177.584 -0.023 0.000 1.176 91 A CA 1.984 54.004 52.037 -0.028 0.000 0.631 91 A CB -0.662 18.320 19.000 -0.030 0.000 0.814 91 A HN 0.936 nan 8.150 nan 0.000 0.446 92 D N -2.166 118.219 120.400 -0.025 0.000 2.324 92 D HA 0.286 4.926 4.640 -0.000 0.000 0.235 92 D C 1.132 177.422 176.300 -0.017 0.000 1.095 92 D CA 0.911 54.898 54.000 -0.021 0.000 0.871 92 D CB -0.619 40.167 40.800 -0.023 0.000 0.906 92 D HN 0.805 nan 8.370 nan 0.000 0.522 93 G N -0.117 108.673 108.800 -0.016 0.000 2.199 93 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 93 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 93 G C 0.225 175.119 174.900 -0.010 0.000 0.982 93 G CA -0.019 45.074 45.100 -0.012 0.000 0.632 93 G HN 0.442 nan 8.290 nan 0.000 0.529 94 N N 1.171 119.864 118.700 -0.012 0.000 2.415 94 N HA 0.516 5.256 4.740 -0.000 0.000 0.248 94 N C 0.628 176.139 175.510 0.001 0.000 1.271 94 N CA 1.091 54.137 53.050 -0.007 0.000 0.913 94 N CB 0.881 39.361 38.487 -0.013 0.000 1.129 94 N HN 0.708 nan 8.380 nan 0.000 0.444 95 T N -3.148 111.414 114.554 0.013 0.000 2.907 95 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 95 T C -0.708 174.025 174.700 0.055 0.000 1.043 95 T CA -0.813 61.304 62.100 0.028 0.000 1.003 95 T CB 1.009 69.896 68.868 0.030 0.000 1.084 95 T HN 0.052 nan 8.240 nan 0.000 0.483 96 V N 3.065 123.023 119.914 0.074 0.000 2.487 96 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 96 V C -0.212 175.964 176.094 0.137 0.000 1.028 96 V CA -0.903 61.471 62.300 0.124 0.000 0.860 96 V CB 1.405 33.292 31.823 0.107 0.000 0.991 96 V HN 1.018 nan 8.190 nan 0.000 0.427 97 H N 4.675 123.803 119.070 0.097 0.000 2.481 97 H HA 0.539 5.095 4.556 -0.000 0.000 0.339 97 H C -1.390 173.945 175.328 0.012 0.000 1.131 97 H CA -0.202 55.856 56.048 0.017 0.000 1.301 97 H CB 1.648 31.423 29.762 0.021 0.000 1.476 97 H HN 0.725 nan 8.280 nan 0.000 0.529 98 Y N 1.672 121.596 120.300 -0.627 0.000 2.576 98 Y HA 0.313 4.862 4.550 -0.000 0.000 0.346 98 Y C -0.158 175.532 175.900 -0.351 0.000 1.018 98 Y CA -1.082 56.761 58.100 -0.428 0.000 1.050 98 Y CB 1.108 39.359 38.460 -0.348 0.000 1.280 98 Y HN 0.388 nan 8.280 nan 0.000 0.474 99 D N 0.336 120.779 120.400 0.071 0.000 2.323 99 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 99 D C -0.737 175.468 176.300 -0.159 0.000 0.973 99 D CA 1.267 55.260 54.000 -0.012 0.000 0.890 99 D CB 0.411 41.298 40.800 0.146 0.000 1.011 99 D HN 0.498 nan 8.370 nan 0.000 0.499 100 Y N 0.113 120.565 120.300 0.254 0.000 2.442 100 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 100 Y C -0.618 175.266 175.900 -0.027 0.000 0.976 100 Y CA -1.161 57.048 58.100 0.181 0.000 1.040 100 Y CB 2.199 40.706 38.460 0.080 0.000 1.228 100 Y HN -0.246 nan 8.280 nan 0.000 0.451 101 L N 4.778 125.930 121.223 -0.118 0.000 2.333 101 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 101 L C -1.159 175.652 176.870 -0.099 0.000 1.004 101 L CA -0.845 53.731 54.840 -0.441 0.000 0.820 101 L CB 1.507 42.873 42.059 -1.154 0.000 1.247 101 L HN 0.772 nan 8.230 nan 0.000 0.416 102 M N 6.292 125.846 119.600 -0.078 0.000 2.072 102 M HA 0.470 4.950 4.480 -0.000 0.000 0.331 102 M C -1.321 174.965 176.300 -0.023 0.000 1.004 102 M CA -0.466 54.840 55.300 0.010 0.000 0.952 102 M CB 0.836 33.440 32.600 0.007 0.000 1.511 102 M HN 0.614 nan 8.290 nan 0.000 0.422 103 I N 4.622 125.191 120.570 -0.002 0.000 2.337 103 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 103 I C 0.382 176.504 176.117 0.009 0.000 1.046 103 I CA -0.024 61.263 61.300 -0.022 0.000 1.324 103 I CB 1.323 39.307 38.000 -0.026 0.000 1.409 103 I HN 0.838 nan 8.210 nan 0.000 0.494 104 A N 3.795 126.614 122.820 -0.002 0.000 2.992 104 A HA 0.229 4.548 4.320 -0.000 0.000 0.263 104 A C 0.901 178.480 177.584 -0.007 0.000 0.928 104 A CA -0.347 51.698 52.037 0.014 0.000 1.061 104 A CB -0.389 18.629 19.000 0.029 0.000 1.173 104 A HN 0.725 nan 8.150 nan 0.000 0.482 105 T N -2.941 111.598 114.554 -0.026 0.000 3.148 105 T HA 0.418 4.768 4.350 -0.000 0.000 0.253 105 T C 1.397 176.050 174.700 -0.077 0.000 1.134 105 T CA 0.879 62.946 62.100 -0.055 0.000 1.051 105 T CB -0.310 68.517 68.868 -0.069 0.000 0.959 105 T HN 1.862 nan 8.240 nan 0.000 0.525 106 G N 2.746 111.510 108.800 -0.060 0.000 2.581 106 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.291 106 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.291 106 G C -2.671 172.140 174.900 -0.149 0.000 1.277 106 G CA -0.196 44.845 45.100 -0.098 0.000 0.959 106 G HN 0.604 nan 8.290 nan 0.000 0.554 107 P HA 0.392 nan 4.420 nan 0.000 0.296 107 P C -0.918 176.211 177.300 -0.285 0.000 1.301 107 P CA -0.641 62.240 63.100 -0.365 0.000 0.862 107 P CB 1.670 32.765 31.700 -1.007 0.000 1.046 108 K N 3.838 124.113 120.400 -0.209 0.000 2.297 108 K HA 0.240 4.560 4.320 -0.000 0.000 0.286 108 K C -0.342 176.177 176.600 -0.134 0.000 1.053 108 K CA -0.498 55.697 56.287 -0.153 0.000 0.940 108 K CB 0.043 32.462 32.500 -0.134 0.000 1.019 108 K HN 0.480 nan 8.250 nan 0.000 0.475 109 L N 4.285 125.405 121.223 -0.172 0.000 2.342 109 L HA 0.173 4.512 4.340 -0.000 0.000 0.285 109 L C 0.577 177.137 176.870 -0.516 0.000 1.095 109 L CA -0.448 54.179 54.840 -0.354 0.000 0.843 109 L CB 0.889 42.659 42.059 -0.483 0.000 1.201 109 L HN 0.697 nan 8.230 nan 0.000 0.445 110 A N 3.483 126.096 122.820 -0.346 0.000 3.135 110 A HA 0.247 4.567 4.320 -0.000 0.000 0.253 110 A C 0.966 178.438 177.584 -0.186 0.000 1.638 110 A CA -0.378 51.542 52.037 -0.195 0.000 1.295 110 A CB -0.738 18.220 19.000 -0.070 0.000 1.106 110 A HN 0.682 nan 8.150 nan 0.000 0.648 111 F N 1.095 121.063 119.950 0.029 0.000 2.250 111 F HA -0.207 4.319 4.527 -0.000 0.000 0.301 111 F C 2.591 178.390 175.800 -0.001 0.000 1.077 111 F CA 1.625 59.627 58.000 0.003 0.000 1.348 111 F CB -0.077 38.919 39.000 -0.006 0.000 1.040 111 F HN 0.651 nan 8.300 nan 0.000 0.509 112 E N 0.378 120.670 120.200 0.153 0.000 2.338 112 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 112 E C 1.207 177.839 176.600 0.054 0.000 1.007 112 E CA 0.942 57.398 56.400 0.094 0.000 0.849 112 E CB -0.818 28.922 29.700 0.067 0.000 0.774 112 E HN 0.322 nan 8.360 nan 0.000 0.506 113 N N 0.717 119.441 118.700 0.040 0.000 2.272 113 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 113 N C 0.019 175.545 175.510 0.026 0.000 1.014 113 N CA 0.915 53.978 53.050 0.022 0.000 0.870 113 N CB 0.185 38.676 38.487 0.007 0.000 0.975 113 N HN 0.049 nan 8.380 nan 0.000 0.433 114 V N 1.906 121.848 119.914 0.046 0.000 2.380 114 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 114 V C -2.431 173.688 176.094 0.042 0.000 1.011 114 V CA -1.842 60.481 62.300 0.039 0.000 0.826 114 V CB 1.640 33.488 31.823 0.042 0.000 1.040 114 V HN -0.129 nan 8.190 nan 0.000 0.441 115 P HA 0.154 nan 4.420 nan 0.000 0.261 115 P C 1.159 178.460 177.300 0.002 0.000 1.173 115 P CA 1.729 64.834 63.100 0.009 0.000 0.760 115 P CB 0.573 32.264 31.700 -0.015 0.000 0.783 116 G N 2.626 111.426 108.800 -0.000 0.000 2.199 116 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 116 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 116 G C 1.140 176.023 174.900 -0.028 0.000 0.982 116 G CA 0.526 45.618 45.100 -0.013 0.000 0.632 116 G HN 0.616 nan 8.290 nan 0.000 0.529 117 S N -0.120 115.575 115.700 -0.008 0.000 2.528 117 S HA 0.182 4.652 4.470 -0.000 0.000 0.219 117 S C 0.731 175.240 174.600 -0.151 0.000 0.985 117 S CA 0.857 59.043 58.200 -0.022 0.000 0.914 117 S CB 0.207 63.447 63.200 0.067 0.000 0.776 117 S HN 0.600 nan 8.310 nan 0.000 0.526 118 D N 2.907 123.192 120.400 -0.191 0.000 2.455 118 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 118 D C -1.706 174.265 176.300 -0.549 0.000 1.138 118 D CA -1.384 52.298 54.000 -0.530 0.000 0.877 118 D CB 1.299 41.962 40.800 -0.228 0.000 1.187 118 D HN 0.020 nan 8.370 nan 0.000 0.451 119 P HA -0.136 nan 4.420 nan 0.000 0.218 119 P C 0.794 177.792 177.300 -0.503 0.000 1.146 119 P CA 1.159 63.858 63.100 -0.668 0.000 0.813 119 P CB 0.097 31.238 31.700 -0.931 0.000 0.778 120 H N -1.011 117.903 119.070 -0.261 0.000 2.551 120 H HA 0.063 4.619 4.556 -0.000 0.000 0.266 120 H C 1.396 176.663 175.328 -0.103 0.000 0.964 120 H CA 0.926 56.894 56.048 -0.133 0.000 1.180 120 H CB 0.180 29.889 29.762 -0.087 0.000 1.408 120 H HN 0.442 nan 8.280 nan 0.000 0.563 121 E N 0.051 120.227 120.200 -0.039 0.000 2.501 121 E HA 0.325 4.675 4.350 -0.000 0.000 0.201 121 E C 0.721 177.294 176.600 -0.046 0.000 1.016 121 E CA -0.152 56.231 56.400 -0.027 0.000 0.920 121 E CB 1.107 30.795 29.700 -0.020 0.000 1.023 121 E HN 0.192 nan 8.360 nan 0.000 0.474 122 G N 1.694 110.447 108.800 -0.077 0.000 2.554 122 G HA2 0.263 4.223 3.960 -0.000 0.000 0.306 122 G HA3 0.263 4.223 3.960 -0.000 0.000 0.306 122 G C -2.604 172.245 174.900 -0.084 0.000 1.320 122 G CA -0.743 44.318 45.100 -0.066 0.000 0.800 122 G HN -0.122 nan 8.290 nan 0.000 0.481 123 P HA 0.203 nan 4.420 nan 0.000 0.261 123 P C 0.219 177.446 177.300 -0.122 0.000 1.268 123 P CA 0.080 63.141 63.100 -0.065 0.000 0.833 123 P CB 0.684 32.363 31.700 -0.035 0.000 1.231 124 V N 2.615 122.442 119.914 -0.144 0.000 2.405 124 V HA 0.100 4.220 4.120 -0.000 0.000 0.264 124 V C 0.818 176.775 176.094 -0.229 0.000 1.048 124 V CA 0.118 62.306 62.300 -0.187 0.000 0.966 124 V CB 0.512 32.253 31.823 -0.137 0.000 1.015 124 V HN 0.078 nan 8.190 nan 0.000 0.477 125 Q N 2.255 121.904 119.800 -0.253 0.000 2.298 125 Q HA 0.678 5.018 4.340 -0.000 0.000 0.181 125 Q C -0.083 175.791 176.000 -0.209 0.000 1.004 125 Q CA -0.379 55.279 55.803 -0.242 0.000 1.050 125 Q CB 1.596 30.249 28.738 -0.141 0.000 1.254 125 Q HN 0.674 nan 8.270 nan 0.000 0.531 126 S N -0.632 114.966 115.700 -0.170 0.000 2.547 126 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 126 S C -0.646 173.934 174.600 -0.032 0.000 1.150 126 S CA -0.627 57.534 58.200 -0.064 0.000 0.850 126 S CB 0.600 63.866 63.200 0.109 0.000 1.118 126 S HN 0.553 nan 8.310 nan 0.000 0.461 127 I N 0.084 120.619 120.570 -0.059 0.000 3.817 127 I HA 0.339 4.509 4.170 -0.000 0.000 0.325 127 I C 0.737 176.867 176.117 0.022 0.000 1.550 127 I CA -0.326 60.935 61.300 -0.066 0.000 1.100 127 I CB -0.372 37.462 38.000 -0.276 0.000 1.216 127 I HN 0.432 nan 8.210 nan 0.000 0.481 128 C N 0.947 120.309 119.300 0.103 0.000 2.467 128 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 128 C C 1.730 176.739 174.990 0.032 0.000 1.347 128 C CA 1.195 60.264 59.018 0.086 0.000 1.748 128 C CB -0.900 26.925 27.740 0.141 0.000 1.977 128 C HN 0.752 nan 8.230 nan 0.000 0.501 129 T N -2.915 111.674 114.554 0.058 0.000 2.940 129 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 129 T C 0.714 175.427 174.700 0.021 0.000 1.033 129 T CA -0.350 61.740 62.100 -0.016 0.000 1.033 129 T CB 1.664 70.462 68.868 -0.117 0.000 1.079 129 T HN -0.092 nan 8.240 nan 0.000 0.496 130 V N 0.972 120.903 119.914 0.029 0.000 2.515 130 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 130 V C 1.915 178.048 176.094 0.066 0.000 1.058 130 V CA 2.193 64.531 62.300 0.063 0.000 1.064 130 V CB -0.898 30.970 31.823 0.076 0.000 0.675 130 V HN 0.935 nan 8.190 nan 0.000 0.461 131 D N -0.650 119.771 120.400 0.036 0.000 2.104 131 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 131 D C 1.968 178.330 176.300 0.102 0.000 0.994 131 D CA 2.122 56.145 54.000 0.038 0.000 0.830 131 D CB -0.406 40.381 40.800 -0.023 0.000 0.959 131 D HN 0.704 nan 8.370 nan 0.000 0.452 132 H N -0.108 119.003 119.070 0.068 0.000 2.389 132 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 132 H C 2.017 177.364 175.328 0.032 0.000 1.081 132 H CA 0.776 56.840 56.048 0.027 0.000 1.345 132 H CB 0.213 29.996 29.762 0.035 0.000 1.393 132 H HN 0.097 nan 8.280 nan 0.000 0.520 133 A N 1.151 124.071 122.820 0.167 0.000 1.930 133 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 133 A C 2.046 179.741 177.584 0.184 0.000 1.175 133 A CA 1.495 53.608 52.037 0.127 0.000 0.627 133 A CB -0.218 18.837 19.000 0.092 0.000 0.815 133 A HN 0.444 nan 8.150 nan 0.000 0.443 134 E N -0.818 119.488 120.200 0.176 0.000 2.106 134 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 134 E C 2.283 179.017 176.600 0.222 0.000 0.984 134 E CA 0.983 57.511 56.400 0.215 0.000 0.806 134 E CB -0.139 29.658 29.700 0.162 0.000 0.750 134 E HN 0.591 nan 8.360 nan 0.000 0.458 135 R N 0.616 121.216 120.500 0.166 0.000 2.092 135 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 135 R C 2.237 178.624 176.300 0.144 0.000 1.119 135 R CA 1.120 57.288 56.100 0.114 0.000 0.970 135 R CB -0.128 30.196 30.300 0.040 0.000 0.864 135 R HN 0.118 nan 8.270 nan 0.000 0.440 136 A N 0.628 123.560 122.820 0.187 0.000 1.902 136 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 136 A C 1.939 179.785 177.584 0.437 0.000 1.181 136 A CA 1.296 53.519 52.037 0.310 0.000 0.623 136 A CB -0.804 18.344 19.000 0.246 0.000 0.818 136 A HN 0.508 nan 8.150 nan 0.000 0.443 137 F N 1.142 121.220 119.950 0.214 0.000 2.134 137 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 137 F C 2.494 178.393 175.800 0.164 0.000 1.097 137 F CA 0.885 58.999 58.000 0.189 0.000 1.264 137 F CB -0.670 38.416 39.000 0.144 0.000 1.001 137 F HN 0.252 nan 8.300 nan 0.000 0.479 138 A N -0.100 122.720 122.820 -0.000 0.000 1.908 138 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 138 A C 2.258 179.766 177.584 -0.127 0.000 1.181 138 A CA 1.895 53.850 52.037 -0.135 0.000 0.627 138 A CB -1.066 17.931 19.000 -0.006 0.000 0.818 138 A HN 0.569 nan 8.150 nan 0.000 0.445 139 E N -1.856 118.357 120.200 0.022 0.000 2.150 139 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 139 E C 1.783 178.332 176.600 -0.085 0.000 0.985 139 E CA 1.156 57.595 56.400 0.066 0.000 0.814 139 E CB -0.310 29.543 29.700 0.254 0.000 0.752 139 E HN 0.702 nan 8.360 nan 0.000 0.466 140 Y N 1.473 121.531 120.300 -0.404 0.000 2.224 140 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 140 Y C 1.998 177.570 175.900 -0.547 0.000 1.146 140 Y CA 2.002 59.578 58.100 -0.874 0.000 1.182 140 Y CB -0.070 37.960 38.460 -0.717 0.000 0.983 140 Y HN 0.087 nan 8.280 nan 0.000 0.524 141 Q N -0.540 118.923 119.800 -0.562 0.000 2.167 141 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 141 Q C 2.477 178.244 176.000 -0.388 0.000 0.970 141 Q CA 1.107 56.584 55.803 -0.542 0.000 0.855 141 Q CB -0.260 28.163 28.738 -0.526 0.000 0.911 141 Q HN 0.601 nan 8.270 nan 0.000 0.438 142 A N 0.914 123.556 122.820 -0.296 0.000 1.930 142 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 142 A C 2.046 179.501 177.584 -0.214 0.000 1.175 142 A CA 0.956 52.876 52.037 -0.196 0.000 0.627 142 A CB -0.553 18.378 19.000 -0.115 0.000 0.815 142 A HN 0.369 nan 8.150 nan 0.000 0.443 143 L N -0.720 120.328 121.223 -0.292 0.000 2.042 143 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 143 L C 2.053 178.732 176.870 -0.319 0.000 1.076 143 L CA 1.713 56.380 54.840 -0.289 0.000 0.749 143 L CB -0.455 41.360 42.059 -0.407 0.000 0.893 143 L HN 0.238 nan 8.230 nan 0.000 0.432 144 L N -0.208 120.742 121.223 -0.455 0.000 2.131 144 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 144 L C 2.741 179.482 176.870 -0.215 0.000 1.092 144 L CA 1.638 56.260 54.840 -0.364 0.000 0.759 144 L CB -1.084 40.718 42.059 -0.427 0.000 0.903 144 L HN 0.343 nan 8.230 nan 0.000 0.435 145 R N -0.544 119.840 120.500 -0.193 0.000 2.119 145 R HA 0.009 4.349 4.340 -0.000 0.000 0.222 145 R C 0.125 176.366 176.300 -0.099 0.000 1.088 145 R CA 0.686 56.710 56.100 -0.126 0.000 0.984 145 R CB 0.109 30.341 30.300 -0.112 0.000 0.884 145 R HN 0.368 nan 8.270 nan 0.000 0.447 146 E N 0.193 120.329 120.200 -0.106 0.000 3.117 146 E HA 0.223 4.573 4.350 -0.000 0.000 0.262 146 E C -2.615 173.940 176.600 -0.075 0.000 1.202 146 E CA -1.800 54.555 56.400 -0.075 0.000 0.853 146 E CB 1.752 31.417 29.700 -0.059 0.000 1.426 146 E HN -0.026 nan 8.360 nan 0.000 0.387 147 P HA 0.051 nan 4.420 nan 0.000 0.264 147 P C 0.066 177.342 177.300 -0.040 0.000 1.179 147 P CA 0.292 63.351 63.100 -0.068 0.000 0.763 147 P CB 0.875 32.544 31.700 -0.051 0.000 0.806 148 G N 1.999 110.780 108.800 -0.031 0.000 2.606 148 G HA2 0.541 4.501 3.960 -0.000 0.000 0.300 148 G HA3 0.541 4.501 3.960 -0.000 0.000 0.300 148 G C -3.330 171.566 174.900 -0.007 0.000 1.360 148 G CA -1.126 43.966 45.100 -0.014 0.000 0.783 148 G HN 0.153 nan 8.290 nan 0.000 0.484 149 P HA 0.425 nan 4.420 nan 0.000 0.271 149 P C -0.494 176.789 177.300 -0.028 0.000 1.216 149 P CA -0.069 63.028 63.100 -0.005 0.000 0.776 149 P CB 0.922 32.621 31.700 -0.001 0.000 0.881 150 I N 2.086 122.602 120.570 -0.089 0.000 2.441 150 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 150 I C -0.460 175.572 176.117 -0.142 0.000 0.994 150 I CA -0.965 60.217 61.300 -0.196 0.000 1.144 150 I CB 1.943 39.577 38.000 -0.611 0.000 1.314 150 I HN -0.036 nan 8.210 nan 0.000 0.445 151 V N 7.352 127.192 119.914 -0.124 0.000 2.525 151 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 151 V C -0.291 175.754 176.094 -0.081 0.000 1.034 151 V CA -0.390 61.882 62.300 -0.048 0.000 0.863 151 V CB 2.029 33.816 31.823 -0.060 0.000 0.999 151 V HN 0.498 nan 8.190 nan 0.000 0.423 152 I N 3.186 123.767 120.570 0.018 0.000 2.730 152 I HA 0.942 5.112 4.170 -0.000 0.000 0.298 152 I C 0.569 176.500 176.117 -0.309 0.000 1.089 152 I CA -0.222 61.075 61.300 -0.006 0.000 1.041 152 I CB 2.448 40.608 38.000 0.266 0.000 1.235 152 I HN 0.837 nan 8.210 nan 0.000 0.423 153 G N 3.373 111.923 108.800 -0.416 0.000 2.399 153 G HA2 0.634 4.594 3.960 -0.000 0.000 0.256 153 G HA3 0.634 4.594 3.960 -0.000 0.000 0.256 153 G C -2.194 172.466 174.900 -0.400 0.000 1.236 153 G CA 0.087 44.711 45.100 -0.794 0.000 0.914 153 G HN 0.863 nan 8.290 nan 0.000 0.482 154 A N -0.463 122.169 122.820 -0.313 0.000 2.427 154 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 154 A C -0.044 177.474 177.584 -0.110 0.000 1.036 154 A CA -0.499 51.429 52.037 -0.181 0.000 0.701 154 A CB 1.315 20.251 19.000 -0.108 0.000 1.250 154 A HN 0.662 nan 8.150 nan 0.000 0.412 155 M N 1.579 121.103 119.600 -0.126 0.000 2.219 155 M HA 0.320 4.800 4.480 -0.000 0.000 0.307 155 M C 1.083 177.356 176.300 -0.046 0.000 1.116 155 M CA -0.139 55.114 55.300 -0.079 0.000 1.181 155 M CB -0.159 32.392 32.600 -0.080 0.000 1.410 155 M HN 0.947 nan 8.290 nan 0.000 0.454 156 A N 0.863 123.671 122.820 -0.020 0.000 2.531 156 A HA 0.418 4.738 4.320 -0.000 0.000 0.236 156 A C 1.304 178.874 177.584 -0.024 0.000 1.062 156 A CA 0.596 52.632 52.037 -0.002 0.000 0.760 156 A CB -0.749 18.250 19.000 -0.002 0.000 0.995 156 A HN 1.375 nan 8.150 nan 0.000 0.501 157 G N 0.383 109.181 108.800 -0.004 0.000 2.205 157 G HA2 0.107 4.067 3.960 -0.000 0.000 0.261 157 G HA3 0.107 4.067 3.960 -0.000 0.000 0.261 157 G C 0.722 175.554 174.900 -0.114 0.000 0.980 157 G CA 0.707 45.791 45.100 -0.026 0.000 0.632 157 G HN 2.259 nan 8.290 nan 0.000 0.533 158 A N 0.129 122.827 122.820 -0.203 0.000 2.448 158 A HA 0.671 4.991 4.320 -0.000 0.000 0.239 158 A C 1.465 178.738 177.584 -0.518 0.000 1.080 158 A CA 1.462 53.192 52.037 -0.512 0.000 0.779 158 A CB 0.400 18.972 19.000 -0.714 0.000 1.026 158 A HN 1.675 nan 8.150 nan 0.000 0.499 159 S N -1.641 113.649 115.700 -0.683 0.000 2.679 159 S HA 0.122 4.592 4.470 -0.000 0.000 0.258 159 S C 0.035 174.467 174.600 -0.280 0.000 1.068 159 S CA 0.088 58.112 58.200 -0.294 0.000 1.115 159 S CB -0.210 62.912 63.200 -0.129 0.000 1.078 159 S HN 0.623 nan 8.310 nan 0.000 0.603 160 C N 2.790 121.740 119.300 -0.585 0.000 2.288 160 C HA 0.601 5.061 4.460 -0.000 0.000 0.328 160 C C 0.635 175.478 174.990 -0.246 0.000 1.071 160 C CA -0.688 58.192 59.018 -0.230 0.000 1.594 160 C CB -2.086 25.609 27.740 -0.074 0.000 1.700 160 C HN 0.595 nan 8.230 nan 0.000 0.436 161 F N 0.992 121.048 119.950 0.175 0.000 2.317 161 F HA 0.151 4.678 4.527 -0.000 0.000 0.293 161 F C 2.432 178.480 175.800 0.413 0.000 1.085 161 F CA 1.285 59.440 58.000 0.258 0.000 1.390 161 F CB -0.697 38.496 39.000 0.322 0.000 1.077 161 F HN 0.592 nan 8.300 nan 0.000 0.517 162 G N 1.514 110.672 108.800 0.597 0.000 2.574 162 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 162 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 162 G C -0.765 174.414 174.900 0.465 0.000 1.173 162 G CA 1.039 46.477 45.100 0.563 0.000 0.772 162 G HN 0.237 nan 8.290 nan 0.000 0.585 163 P HA 0.104 nan 4.420 nan 0.000 0.223 163 P C 1.969 179.447 177.300 0.296 0.000 1.151 163 P CA 1.426 64.687 63.100 0.268 0.000 0.787 163 P CB -0.018 31.779 31.700 0.162 0.000 0.788 164 A N -1.240 121.750 122.820 0.285 0.000 1.873 164 A HA -0.196 4.123 4.320 -0.000 0.000 0.215 164 A C 1.921 179.770 177.584 0.442 0.000 1.186 164 A CA 1.324 53.525 52.037 0.273 0.000 0.616 164 A CB -1.810 17.254 19.000 0.107 0.000 0.823 164 A HN 0.101 nan 8.150 nan 0.000 0.442 165 Y N -0.083 120.517 120.300 0.501 0.000 2.145 165 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 165 Y C 2.483 178.541 175.900 0.264 0.000 1.145 165 Y CA 1.741 60.017 58.100 0.294 0.000 1.148 165 Y CB -0.418 38.152 38.460 0.183 0.000 0.981 165 Y HN 0.507 nan 8.280 nan 0.000 0.507 166 E N -0.682 119.788 120.200 0.449 0.000 2.058 166 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 166 E C 2.039 178.831 176.600 0.320 0.000 0.997 166 E CA 1.528 58.147 56.400 0.364 0.000 0.801 166 E CB -0.460 29.460 29.700 0.366 0.000 0.746 166 E HN 0.530 nan 8.360 nan 0.000 0.450 167 Y N 0.591 121.011 120.300 0.200 0.000 2.181 167 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 167 Y C 2.098 178.095 175.900 0.161 0.000 1.146 167 Y CA 1.504 59.679 58.100 0.126 0.000 1.164 167 Y CB -0.605 37.929 38.460 0.123 0.000 0.982 167 Y HN 0.172 nan 8.280 nan 0.000 0.515 168 A N -0.179 122.819 122.820 0.297 0.000 1.877 168 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 168 A C 2.198 179.862 177.584 0.134 0.000 1.186 168 A CA 2.023 54.248 52.037 0.313 0.000 0.620 168 A CB -0.637 18.612 19.000 0.414 0.000 0.822 168 A HN 0.421 nan 8.150 nan 0.000 0.443 169 M N 0.196 119.853 119.600 0.095 0.000 2.117 169 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 169 M C 2.296 178.592 176.300 -0.007 0.000 1.065 169 M CA 1.661 56.990 55.300 0.048 0.000 1.114 169 M CB -1.330 31.343 32.600 0.121 0.000 1.361 169 M HN 0.742 nan 8.290 nan 0.000 0.408 170 I N -2.748 117.749 120.570 -0.121 0.000 2.617 170 I HA -0.089 4.080 4.170 -0.000 0.000 0.256 170 I C 2.073 177.893 176.117 -0.495 0.000 1.167 170 I CA 0.673 61.727 61.300 -0.411 0.000 1.469 170 I CB -0.662 36.810 38.000 -0.879 0.000 1.098 170 I HN -0.086 nan 8.210 nan 0.000 0.436 171 V N 2.287 121.946 119.914 -0.425 0.000 2.307 171 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 171 V C 3.198 179.325 176.094 0.056 0.000 1.045 171 V CA 2.085 64.192 62.300 -0.323 0.000 1.024 171 V CB -1.004 30.658 31.823 -0.269 0.000 0.651 171 V HN 0.599 nan 8.190 nan 0.000 0.449 172 A N -0.476 122.458 122.820 0.189 0.000 1.883 172 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 172 A C 2.587 180.252 177.584 0.134 0.000 1.186 172 A CA 2.425 54.588 52.037 0.210 0.000 0.624 172 A CB -0.900 18.093 19.000 -0.013 0.000 0.822 172 A HN 0.517 nan 8.150 nan 0.000 0.444 173 S N -0.424 115.336 115.700 0.099 0.000 2.368 173 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 173 S C 1.809 176.538 174.600 0.216 0.000 1.030 173 S CA 1.992 60.286 58.200 0.157 0.000 0.999 173 S CB -0.512 62.823 63.200 0.225 0.000 0.844 173 S HN 0.622 nan 8.310 nan 0.000 0.459 174 D N -0.025 120.513 120.400 0.230 0.000 2.144 174 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 174 D C 1.948 178.394 176.300 0.244 0.000 0.984 174 D CA 0.807 54.988 54.000 0.302 0.000 0.834 174 D CB -0.196 40.723 40.800 0.198 0.000 0.955 174 D HN 0.261 nan 8.370 nan 0.000 0.465 175 L N 0.928 122.287 121.223 0.225 0.000 2.042 175 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 175 L C 2.133 179.085 176.870 0.136 0.000 1.076 175 L CA 1.697 56.653 54.840 0.193 0.000 0.749 175 L CB -0.754 41.429 42.059 0.207 0.000 0.893 175 L HN 0.081 nan 8.230 nan 0.000 0.432 176 K N -0.704 119.774 120.400 0.130 0.000 2.057 176 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 176 K C 2.032 178.682 176.600 0.083 0.000 1.050 176 K CA 1.146 57.489 56.287 0.094 0.000 0.935 176 K CB -0.088 32.462 32.500 0.083 0.000 0.715 176 K HN 0.279 nan 8.250 nan 0.000 0.439 177 K N 0.594 121.054 120.400 0.100 0.000 2.152 177 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 177 K C 1.847 178.489 176.600 0.071 0.000 1.048 177 K CA 1.164 57.496 56.287 0.075 0.000 0.933 177 K CB -0.028 32.520 32.500 0.079 0.000 0.721 177 K HN 0.093 nan 8.250 nan 0.000 0.447 178 R N -0.170 120.385 120.500 0.092 0.000 2.310 178 R HA 0.041 4.381 4.340 -0.000 0.000 0.202 178 R C 0.746 177.074 176.300 0.046 0.000 0.933 178 R CA 0.432 56.574 56.100 0.071 0.000 1.054 178 R CB 0.317 30.666 30.300 0.082 0.000 0.985 178 R HN 0.302 nan 8.270 nan 0.000 0.489 179 G N 1.428 110.256 108.800 0.048 0.000 2.283 179 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 179 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 179 G C 0.451 175.369 174.900 0.030 0.000 1.029 179 G CA 0.697 45.818 45.100 0.036 0.000 0.840 179 G HN 0.299 nan 8.290 nan 0.000 0.505 180 M N -1.451 118.171 119.600 0.037 0.000 2.306 180 M HA 0.423 4.903 4.480 -0.000 0.000 0.292 180 M C 1.927 178.250 176.300 0.039 0.000 1.018 180 M CA 0.372 55.683 55.300 0.019 0.000 1.007 180 M CB 0.282 32.875 32.600 -0.012 0.000 1.510 180 M HN 0.172 nan 8.290 nan 0.000 0.537 181 R N 1.357 121.898 120.500 0.067 0.000 2.091 181 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 181 R C 1.140 177.490 176.300 0.083 0.000 1.136 181 R CA 2.454 58.612 56.100 0.097 0.000 0.959 181 R CB -0.632 29.729 30.300 0.103 0.000 0.856 181 R HN 0.508 nan 8.270 nan 0.000 0.437 182 D N -0.818 119.616 120.400 0.057 0.000 2.363 182 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 182 D C 0.853 177.176 176.300 0.038 0.000 1.020 182 D CA 0.657 54.686 54.000 0.048 0.000 0.892 182 D CB -0.078 40.743 40.800 0.036 0.000 0.900 182 D HN 0.166 nan 8.370 nan 0.000 0.531 183 K N -0.273 120.145 120.400 0.031 0.000 2.444 183 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 183 K C 0.078 176.689 176.600 0.018 0.000 1.024 183 K CA -0.047 56.249 56.287 0.014 0.000 1.077 183 K CB 0.420 32.916 32.500 -0.005 0.000 0.833 183 K HN 0.164 nan 8.250 nan 0.000 0.517 184 I N 2.561 123.156 120.570 0.042 0.000 2.337 184 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 184 I C -1.528 174.627 176.117 0.062 0.000 1.046 184 I CA -2.359 58.970 61.300 0.049 0.000 1.324 184 I CB 0.717 38.769 38.000 0.086 0.000 1.409 184 I HN -0.066 nan 8.210 nan 0.000 0.494 185 P HA -0.060 nan 4.420 nan 0.000 0.216 185 P C 0.042 177.385 177.300 0.072 0.000 1.153 185 P CA 1.020 64.147 63.100 0.046 0.000 0.848 185 P CB 0.313 32.030 31.700 0.028 0.000 0.787 186 S N -2.225 113.528 115.700 0.089 0.000 2.547 186 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 186 S C -1.542 173.176 174.600 0.198 0.000 1.150 186 S CA -0.884 57.399 58.200 0.139 0.000 0.850 186 S CB 1.168 64.436 63.200 0.113 0.000 1.118 186 S HN 0.021 nan 8.310 nan 0.000 0.461 187 F N 1.532 121.534 119.950 0.085 0.000 2.659 187 F HA 0.525 5.052 4.527 -0.000 0.000 0.342 187 F C -0.853 175.023 175.800 0.126 0.000 1.168 187 F CA -0.252 57.812 58.000 0.105 0.000 1.003 187 F CB 1.526 40.585 39.000 0.099 0.000 1.267 187 F HN 0.769 nan 8.300 nan 0.000 0.463 188 T N 5.480 120.341 114.554 0.512 0.000 2.856 188 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 188 T C -1.428 173.529 174.700 0.428 0.000 1.008 188 T CA -0.450 61.889 62.100 0.398 0.000 0.997 188 T CB 1.901 70.933 68.868 0.274 0.000 0.992 188 T HN 0.427 nan 8.240 nan 0.000 0.454 189 F N 3.744 123.829 119.950 0.224 0.000 2.449 189 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 189 F C -1.202 174.687 175.800 0.150 0.000 1.127 189 F CA -1.186 56.904 58.000 0.150 0.000 0.975 189 F CB 0.695 39.740 39.000 0.076 0.000 1.146 189 F HN 0.300 nan 8.300 nan 0.000 0.444 190 I N 5.230 125.635 120.570 -0.276 0.000 2.389 190 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 190 I C -0.180 175.767 176.117 -0.283 0.000 0.999 190 I CA -0.295 60.932 61.300 -0.122 0.000 1.129 190 I CB 1.412 39.355 38.000 -0.095 0.000 1.288 190 I HN 0.567 nan 8.210 nan 0.000 0.444 191 T N 2.549 117.067 114.554 -0.060 0.000 2.903 191 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 191 T C 0.867 175.594 174.700 0.045 0.000 1.093 191 T CA -0.266 61.828 62.100 -0.010 0.000 1.002 191 T CB 1.424 70.362 68.868 0.116 0.000 1.127 191 T HN 0.635 nan 8.240 nan 0.000 0.488 192 S N 1.823 117.575 115.700 0.086 0.000 2.527 192 S HA 0.158 4.628 4.470 -0.000 0.000 0.222 192 S C 0.477 175.031 174.600 -0.078 0.000 0.985 192 S CA -0.121 58.103 58.200 0.041 0.000 0.921 192 S CB -0.473 62.783 63.200 0.094 0.000 0.772 192 S HN 0.808 nan 8.310 nan 0.000 0.529 193 E N 2.923 123.015 120.200 -0.181 0.000 2.481 193 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 193 E C -1.658 174.739 176.600 -0.338 0.000 0.992 193 E CA -1.229 54.897 56.400 -0.456 0.000 0.938 193 E CB 0.300 29.718 29.700 -0.470 0.000 0.933 193 E HN 0.221 nan 8.360 nan 0.000 0.453 194 P HA -0.102 nan 4.420 nan 0.000 0.223 194 P C -0.751 176.528 177.300 -0.034 0.000 1.151 194 P CA 1.322 64.283 63.100 -0.232 0.000 0.787 194 P CB -0.018 31.544 31.700 -0.231 0.000 0.788 195 Y N -3.860 116.399 120.300 -0.068 0.000 2.638 195 Y HA 0.487 5.037 4.550 -0.000 0.000 0.335 195 Y C -0.344 175.567 175.900 0.019 0.000 1.155 195 Y CA -2.361 55.731 58.100 -0.013 0.000 1.046 195 Y CB 0.075 38.523 38.460 -0.019 0.000 1.303 195 Y HN -0.402 nan 8.280 nan 0.000 0.460 196 I N 2.559 123.268 120.570 0.233 0.000 2.741 196 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 196 I C 1.370 177.537 176.117 0.083 0.000 1.192 196 I CA 1.608 63.013 61.300 0.175 0.000 1.426 196 I CB -0.052 38.008 38.000 0.101 0.000 1.367 196 I HN 1.114 nan 8.210 nan 0.000 0.563 197 G N 5.136 113.900 108.800 -0.059 0.000 2.147 197 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 197 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 197 G C 1.264 176.046 174.900 -0.196 0.000 1.005 197 G CA 0.559 45.500 45.100 -0.265 0.000 0.713 197 G HN 0.865 nan 8.290 nan 0.000 0.515 198 H N 0.290 119.089 119.070 -0.451 0.000 2.357 198 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 198 H C 2.304 177.371 175.328 -0.435 0.000 1.082 198 H CA 1.700 57.335 56.048 -0.688 0.000 1.342 198 H CB -0.114 28.983 29.762 -1.109 0.000 1.389 198 H HN 0.846 nan 8.280 nan 0.000 0.511 199 L N -0.678 120.373 121.223 -0.287 0.000 4.429 199 L HA -0.291 4.049 4.340 -0.000 0.000 0.422 199 L C 1.273 178.143 176.870 -0.001 0.000 1.149 199 L CA 0.674 55.433 54.840 -0.134 0.000 0.972 199 L CB -1.832 40.146 42.059 -0.135 0.000 2.059 199 L HN 0.648 nan 8.230 nan 0.000 0.870 200 G N 0.267 109.045 108.800 -0.036 0.000 2.179 200 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 200 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 200 G C 0.479 175.391 174.900 0.020 0.000 0.977 200 G CA 0.466 45.683 45.100 0.196 0.000 0.641 200 G HN 0.932 nan 8.290 nan 0.000 0.533 201 I N -4.015 116.379 120.570 -0.294 0.000 3.621 201 I HA 0.507 4.677 4.170 -0.000 0.000 0.325 201 I C 0.656 176.512 176.117 -0.435 0.000 1.554 201 I CA 0.260 61.410 61.300 -0.251 0.000 1.053 201 I CB 0.105 38.094 38.000 -0.018 0.000 1.302 201 I HN 0.128 nan 8.210 nan 0.000 0.518 202 Q N 1.567 120.788 119.800 -0.966 0.000 2.494 202 Q HA -0.130 4.210 4.340 -0.000 0.000 0.272 202 Q C 0.647 176.479 176.000 -0.280 0.000 1.145 202 Q CA 0.923 56.350 55.803 -0.625 0.000 0.943 202 Q CB -1.945 26.666 28.738 -0.211 0.000 1.338 202 Q HN 1.159 nan 8.270 nan 0.000 0.492 203 G N -1.463 107.117 108.800 -0.367 0.000 2.731 203 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 203 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 203 G C -0.745 174.049 174.900 -0.177 0.000 1.395 203 G CA -0.409 44.585 45.100 -0.176 0.000 0.870 203 G HN 0.963 nan 8.290 nan 0.000 0.591 204 V N 3.148 122.947 119.914 -0.190 0.000 2.623 204 V HA 0.863 4.983 4.120 -0.000 0.000 0.304 204 V C 1.264 177.348 176.094 -0.016 0.000 1.054 204 V CA 1.479 63.730 62.300 -0.082 0.000 0.882 204 V CB 1.133 32.902 31.823 -0.089 0.000 1.002 204 V HN 3.153 nan 8.190 nan 0.000 0.424 205 G N 5.882 114.697 108.800 0.026 0.000 2.634 205 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.309 205 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.309 205 G C 0.368 175.232 174.900 -0.059 0.000 1.265 205 G CA 0.946 46.069 45.100 0.038 0.000 0.998 205 G HN 1.278 nan 8.290 nan 0.000 0.551 206 D N 0.813 121.171 120.400 -0.070 0.000 2.706 206 D HA 0.423 5.063 4.640 -0.000 0.000 0.236 206 D C 2.278 178.303 176.300 -0.459 0.000 1.231 206 D CA 1.185 55.076 54.000 -0.181 0.000 0.828 206 D CB -0.454 40.291 40.800 -0.093 0.000 1.015 206 D HN 0.511 nan 8.370 nan 0.000 0.484 207 S N -0.289 114.967 115.700 -0.741 0.000 2.374 207 S HA -0.291 4.179 4.470 -0.000 0.000 0.227 207 S C 1.927 176.102 174.600 -0.708 0.000 1.037 207 S CA 1.019 58.425 58.200 -1.324 0.000 1.024 207 S CB -0.226 62.375 63.200 -0.998 0.000 0.861 207 S HN 0.363 nan 8.310 nan 0.000 0.456 208 K N 1.684 121.857 120.400 -0.378 0.000 2.002 208 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 208 K C 2.387 178.849 176.600 -0.230 0.000 1.048 208 K CA 1.498 57.659 56.287 -0.211 0.000 0.930 208 K CB -1.039 31.387 32.500 -0.122 0.000 0.714 208 K HN 0.445 nan 8.250 nan 0.000 0.438 209 G N 1.136 109.800 108.800 -0.228 0.000 2.418 209 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 209 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 209 G C 1.523 176.303 174.900 -0.200 0.000 1.158 209 G CA 0.976 45.967 45.100 -0.182 0.000 0.771 209 G HN 0.291 nan 8.290 nan 0.000 0.545 210 I N -0.137 120.277 120.570 -0.259 0.000 2.286 210 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 210 I C 2.455 178.428 176.117 -0.241 0.000 1.104 210 I CA 0.297 61.459 61.300 -0.229 0.000 1.397 210 I CB -0.074 37.841 38.000 -0.142 0.000 1.072 210 I HN 0.059 nan 8.210 nan 0.000 0.417 211 L N 0.195 121.231 121.223 -0.312 0.000 2.109 211 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 211 L C 2.592 179.337 176.870 -0.210 0.000 1.086 211 L CA 1.909 56.572 54.840 -0.295 0.000 0.760 211 L CB -1.458 40.270 42.059 -0.552 0.000 0.910 211 L HN 0.193 nan 8.230 nan 0.000 0.437 212 T N -0.700 113.741 114.554 -0.188 0.000 2.684 212 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 212 T C 1.973 176.595 174.700 -0.130 0.000 1.036 212 T CA 1.483 63.504 62.100 -0.132 0.000 1.148 212 T CB -0.066 68.734 68.868 -0.113 0.000 0.863 212 T HN 0.239 nan 8.240 nan 0.000 0.436 213 K N 0.509 120.824 120.400 -0.141 0.000 2.097 213 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 213 K C 2.493 179.013 176.600 -0.134 0.000 1.049 213 K CA 1.375 57.584 56.287 -0.130 0.000 0.933 213 K CB -0.546 31.871 32.500 -0.137 0.000 0.717 213 K HN 0.386 nan 8.250 nan 0.000 0.442 214 G N 1.607 110.316 108.800 -0.151 0.000 2.421 214 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 214 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 214 G C 1.577 176.406 174.900 -0.119 0.000 1.171 214 G CA 0.614 45.638 45.100 -0.127 0.000 0.775 214 G HN 0.204 nan 8.290 nan 0.000 0.543 215 L N 0.155 121.294 121.223 -0.139 0.000 2.017 215 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 215 L C 2.834 179.614 176.870 -0.150 0.000 1.073 215 L CA 1.615 56.352 54.840 -0.172 0.000 0.745 215 L CB -0.427 41.515 42.059 -0.196 0.000 0.894 215 L HN 0.211 nan 8.230 nan 0.000 0.432 216 K N 0.667 120.995 120.400 -0.120 0.000 2.032 216 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 216 K C 1.927 178.475 176.600 -0.086 0.000 1.048 216 K CA 1.801 58.030 56.287 -0.096 0.000 0.927 216 K CB -0.041 32.408 32.500 -0.085 0.000 0.712 216 K HN 0.335 nan 8.250 nan 0.000 0.441 217 E N 0.055 120.204 120.200 -0.085 0.000 2.209 217 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 217 E C 1.335 177.895 176.600 -0.067 0.000 0.993 217 E CA 0.874 57.235 56.400 -0.065 0.000 0.819 217 E CB 0.155 29.821 29.700 -0.058 0.000 0.745 217 E HN 0.309 nan 8.360 nan 0.000 0.477 218 E N -0.547 119.590 120.200 -0.105 0.000 2.479 218 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 218 E C 0.909 177.414 176.600 -0.158 0.000 1.049 218 E CA 0.486 56.806 56.400 -0.135 0.000 0.870 218 E CB 0.760 30.336 29.700 -0.206 0.000 0.944 218 E HN 0.333 nan 8.360 nan 0.000 0.492 219 G N 2.101 110.831 108.800 -0.116 0.000 2.221 219 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 219 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 219 G C 0.197 175.032 174.900 -0.109 0.000 1.041 219 G CA 0.196 45.250 45.100 -0.077 0.000 0.807 219 G HN 0.268 nan 8.290 nan 0.000 0.502 220 I N 0.308 120.761 120.570 -0.196 0.000 2.353 220 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 220 I C 0.564 176.648 176.117 -0.055 0.000 0.992 220 I CA -0.585 60.592 61.300 -0.206 0.000 1.268 220 I CB 1.585 39.337 38.000 -0.413 0.000 1.387 220 I HN 0.183 nan 8.210 nan 0.000 0.478 221 E N 5.758 125.988 120.200 0.050 0.000 2.174 221 E HA 0.609 4.959 4.350 -0.000 0.000 0.282 221 E C -1.131 175.493 176.600 0.039 0.000 0.992 221 E CA -0.635 55.773 56.400 0.013 0.000 0.803 221 E CB 1.412 31.151 29.700 0.065 0.000 1.090 221 E HN 0.714 nan 8.360 nan 0.000 0.396 222 A N 4.704 127.465 122.820 -0.099 0.000 2.342 222 A HA 0.572 4.892 4.320 -0.000 0.000 0.323 222 A C -1.733 175.729 177.584 -0.204 0.000 1.125 222 A CA -0.501 51.554 52.037 0.030 0.000 0.785 222 A CB 0.598 19.649 19.000 0.085 0.000 1.221 222 A HN 0.641 nan 8.150 nan 0.000 0.463 223 Y N 0.685 121.082 120.300 0.161 0.000 2.391 223 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 223 Y C 0.902 176.861 175.900 0.099 0.000 0.965 223 Y CA -0.278 57.881 58.100 0.099 0.000 1.067 223 Y CB 2.579 41.075 38.460 0.059 0.000 1.199 223 Y HN 0.818 nan 8.280 nan 0.000 0.450 224 T N -1.470 113.209 114.554 0.207 0.000 2.938 224 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 224 T C 0.044 174.798 174.700 0.090 0.000 1.028 224 T CA -0.913 61.265 62.100 0.129 0.000 1.005 224 T CB 1.080 70.007 68.868 0.099 0.000 1.157 224 T HN 0.613 nan 8.240 nan 0.000 0.550 225 N N -0.931 117.786 118.700 0.027 0.000 2.735 225 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 225 N C -0.825 174.697 175.510 0.020 0.000 1.083 225 N CA 0.332 53.386 53.050 0.007 0.000 0.703 225 N CB -2.006 36.492 38.487 0.017 0.000 1.005 225 N HN 0.748 nan 8.380 nan 0.000 0.550 226 C N 0.708 120.022 119.300 0.024 0.000 2.376 226 C HA 0.643 5.103 4.460 -0.000 0.000 0.335 226 C C 0.644 175.635 174.990 0.001 0.000 1.229 226 C CA -0.825 58.201 59.018 0.013 0.000 1.867 226 C CB 1.533 29.283 27.740 0.017 0.000 2.319 226 C HN 0.356 nan 8.230 nan 0.000 0.515 227 K N 1.412 121.810 120.400 -0.004 0.000 2.378 227 K HA 0.752 5.072 4.320 -0.000 0.000 0.252 227 K C -1.499 175.098 176.600 -0.004 0.000 0.931 227 K CA -0.557 55.727 56.287 -0.005 0.000 0.794 227 K CB 1.098 33.597 32.500 -0.001 0.000 1.181 227 K HN 0.323 nan 8.250 nan 0.000 0.425 228 V N 3.179 123.090 119.914 -0.005 0.000 2.455 228 V HA 0.041 4.161 4.120 -0.000 0.000 0.273 228 V C 1.354 177.461 176.094 0.021 0.000 1.045 228 V CA -0.041 62.264 62.300 0.008 0.000 0.976 228 V CB 0.732 32.555 31.823 -0.001 0.000 0.993 228 V HN 1.114 nan 8.190 nan 0.000 0.475 229 T N 1.596 116.175 114.554 0.041 0.000 3.009 229 T HA 0.134 4.484 4.350 -0.000 0.000 0.258 229 T C 0.456 175.162 174.700 0.010 0.000 1.063 229 T CA 0.477 62.591 62.100 0.024 0.000 1.139 229 T CB 0.081 68.963 68.868 0.023 0.000 0.890 229 T HN 0.757 nan 8.240 nan 0.000 0.471 230 K N -0.580 119.844 120.400 0.040 0.000 2.658 230 K HA 0.580 4.900 4.320 -0.000 0.000 0.293 230 K C -2.350 174.308 176.600 0.096 0.000 1.026 230 K CA -1.103 55.191 56.287 0.013 0.000 0.871 230 K CB 1.605 34.047 32.500 -0.096 0.000 1.524 230 K HN -0.093 nan 8.250 nan 0.000 0.400 231 V N 0.890 120.841 119.914 0.061 0.000 2.443 231 V HA 0.483 4.603 4.120 -0.000 0.000 0.293 231 V C -1.008 175.127 176.094 0.068 0.000 1.021 231 V CA -0.379 61.977 62.300 0.093 0.000 0.848 231 V CB 1.192 33.032 31.823 0.028 0.000 0.998 231 V HN 0.819 nan 8.190 nan 0.000 0.424 232 E N 3.079 123.366 120.200 0.144 0.000 2.304 232 E HA 0.350 4.700 4.350 -0.000 0.000 0.277 232 E C -1.145 175.536 176.600 0.134 0.000 0.898 232 E CA -0.572 55.880 56.400 0.086 0.000 0.764 232 E CB 1.562 31.250 29.700 -0.021 0.000 1.216 232 E HN 0.725 nan 8.360 nan 0.000 0.419 233 D N 3.646 124.085 120.400 0.065 0.000 2.708 233 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 233 D C -0.483 175.844 176.300 0.045 0.000 1.146 233 D CA 1.188 55.219 54.000 0.053 0.000 0.662 233 D CB -1.036 39.803 40.800 0.066 0.000 1.059 233 D HN 0.736 nan 8.370 nan 0.000 0.428 234 N N -1.316 117.403 118.700 0.032 0.000 2.741 234 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 234 N C -0.403 175.106 175.510 -0.001 0.000 1.115 234 N CA 1.286 54.341 53.050 0.009 0.000 0.724 234 N CB -0.694 37.793 38.487 0.001 0.000 1.090 234 N HN 0.574 nan 8.380 nan 0.000 0.558 235 K N 0.126 120.543 120.400 0.028 0.000 2.422 235 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 235 K C -0.152 176.445 176.600 -0.005 0.000 0.933 235 K CA -0.454 55.804 56.287 -0.048 0.000 0.798 235 K CB 2.377 34.800 32.500 -0.129 0.000 1.238 235 K HN 0.023 nan 8.250 nan 0.000 0.428 236 M N 3.532 123.066 119.600 -0.111 0.000 2.129 236 M HA 0.309 4.789 4.480 -0.000 0.000 0.348 236 M C -1.559 174.654 176.300 -0.144 0.000 1.116 236 M CA -0.599 54.678 55.300 -0.038 0.000 1.022 236 M CB 0.502 33.065 32.600 -0.061 0.000 1.599 236 M HN 0.555 nan 8.290 nan 0.000 0.449 237 Y N 4.506 124.777 120.300 -0.048 0.000 2.425 237 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 237 Y C -0.336 175.532 175.900 -0.053 0.000 0.976 237 Y CA -0.660 57.411 58.100 -0.048 0.000 1.190 237 Y CB 0.824 39.262 38.460 -0.037 0.000 1.136 237 Y HN 0.332 nan 8.280 nan 0.000 0.517 238 V N 3.360 123.276 119.914 0.005 0.000 2.495 238 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 238 V C -0.083 175.997 176.094 -0.023 0.000 1.031 238 V CA -0.755 61.528 62.300 -0.028 0.000 0.871 238 V CB 2.007 33.771 31.823 -0.098 0.000 0.988 238 V HN 0.704 nan 8.190 nan 0.000 0.432 239 T N 4.714 119.263 114.554 -0.009 0.000 2.797 239 T HA 0.482 4.832 4.350 -0.000 0.000 0.279 239 T C -0.602 174.090 174.700 -0.012 0.000 0.991 239 T CA -0.332 61.763 62.100 -0.007 0.000 0.979 239 T CB 1.417 70.289 68.868 0.006 0.000 0.943 239 T HN 0.753 nan 8.240 nan 0.000 0.444 240 Q N 2.596 122.389 119.800 -0.011 0.000 2.353 240 Q HA 0.706 5.046 4.340 -0.000 0.000 0.268 240 Q C -0.929 175.078 176.000 0.012 0.000 1.045 240 Q CA -0.810 54.995 55.803 0.005 0.000 0.811 240 Q CB 1.556 30.302 28.738 0.013 0.000 1.305 240 Q HN 0.618 nan 8.270 nan 0.000 0.447 241 V N 0.063 119.986 119.914 0.015 0.000 3.103 241 V HA 0.634 4.754 4.120 -0.000 0.000 0.318 241 V C -0.494 175.610 176.094 0.016 0.000 1.114 241 V CA -0.881 61.426 62.300 0.011 0.000 1.020 241 V CB 1.717 33.543 31.823 0.004 0.000 1.085 241 V HN 0.952 nan 8.190 nan 0.000 0.446 242 D N 0.214 120.622 120.400 0.013 0.000 2.506 242 D HA 0.231 4.871 4.640 -0.000 0.000 0.272 242 D C 0.806 177.112 176.300 0.009 0.000 1.214 242 D CA -0.358 53.650 54.000 0.015 0.000 1.067 242 D CB 0.831 41.639 40.800 0.014 0.000 1.117 242 D HN 0.630 nan 8.370 nan 0.000 0.578 243 E N -0.779 119.427 120.200 0.010 0.000 2.267 243 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 243 E C 1.112 177.713 176.600 0.002 0.000 0.998 243 E CA 1.381 57.785 56.400 0.007 0.000 0.830 243 E CB -0.056 29.651 29.700 0.012 0.000 0.751 243 E HN 0.405 nan 8.360 nan 0.000 0.491 244 K N -1.920 118.482 120.400 0.002 0.000 2.374 244 K HA 0.231 4.550 4.320 -0.000 0.000 0.196 244 K C 0.908 177.508 176.600 -0.001 0.000 1.023 244 K CA 0.489 56.776 56.287 0.001 0.000 1.103 244 K CB 0.709 33.210 32.500 0.002 0.000 0.848 244 K HN 0.211 nan 8.250 nan 0.000 0.528 245 G N 1.554 110.353 108.800 -0.001 0.000 2.176 245 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 245 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 245 G C -0.121 174.779 174.900 0.001 0.000 0.979 245 G CA 0.235 45.334 45.100 -0.002 0.000 0.641 245 G HN 0.436 nan 8.290 nan 0.000 0.530 246 E N 1.646 121.848 120.200 0.003 0.000 2.344 246 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 246 E C 0.942 177.545 176.600 0.005 0.000 1.021 246 E CA 0.310 56.712 56.400 0.004 0.000 0.887 246 E CB 0.348 30.051 29.700 0.004 0.000 0.997 246 E HN 0.356 nan 8.360 nan 0.000 0.429 247 T N 3.445 118.002 114.554 0.005 0.000 2.901 247 T HA 0.196 4.546 4.350 -0.000 0.000 0.301 247 T C 1.070 175.774 174.700 0.008 0.000 1.012 247 T CA -0.273 61.830 62.100 0.006 0.000 1.135 247 T CB 0.361 69.231 68.868 0.005 0.000 0.936 247 T HN 0.570 nan 8.240 nan 0.000 0.539 248 I N 0.136 120.712 120.570 0.010 0.000 4.323 248 I HA 0.458 4.628 4.170 -0.000 0.000 0.328 248 I C 0.169 176.293 176.117 0.012 0.000 1.310 248 I CA -0.740 60.568 61.300 0.013 0.000 1.186 248 I CB 0.061 38.074 38.000 0.021 0.000 1.130 248 I HN 0.682 nan 8.210 nan 0.000 0.411 249 K N 0.927 121.330 120.400 0.005 0.000 2.597 249 K HA 0.562 4.882 4.320 -0.000 0.000 0.282 249 K C -1.577 175.011 176.600 -0.020 0.000 0.975 249 K CA -0.738 55.545 56.287 -0.006 0.000 0.867 249 K CB 1.810 34.306 32.500 -0.008 0.000 1.465 249 K HN 0.035 nan 8.250 nan 0.000 0.417 250 E N 1.757 121.942 120.200 -0.024 0.000 2.244 250 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 250 E C -0.835 175.723 176.600 -0.070 0.000 0.914 250 E CA -1.056 55.324 56.400 -0.032 0.000 0.794 250 E CB 2.147 31.849 29.700 0.002 0.000 1.210 250 E HN 0.405 nan 8.360 nan 0.000 0.414 251 M N 1.323 120.859 119.600 -0.108 0.000 2.572 251 M HA 0.458 4.938 4.480 -0.000 0.000 0.299 251 M C -1.143 175.034 176.300 -0.206 0.000 1.205 251 M CA -1.115 54.086 55.300 -0.164 0.000 0.876 251 M CB 2.563 35.016 32.600 -0.246 0.000 1.728 251 M HN 0.185 nan 8.290 nan 0.000 0.458 252 V N 3.895 123.656 119.914 -0.255 0.000 2.407 252 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 252 V C -0.764 175.148 176.094 -0.303 0.000 1.018 252 V CA -0.575 61.467 62.300 -0.430 0.000 0.842 252 V CB 1.584 33.110 31.823 -0.494 0.000 0.996 252 V HN 0.662 nan 8.190 nan 0.000 0.426 253 L N 7.697 128.749 121.223 -0.284 0.000 2.305 253 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 253 L C -2.305 174.476 176.870 -0.148 0.000 1.013 253 L CA -1.836 52.900 54.840 -0.173 0.000 0.819 253 L CB 2.241 44.223 42.059 -0.129 0.000 1.227 253 L HN 0.378 nan 8.230 nan 0.000 0.417 254 P HA 0.113 nan 4.420 nan 0.000 0.271 254 P C -0.903 176.364 177.300 -0.054 0.000 1.216 254 P CA -0.144 62.913 63.100 -0.073 0.000 0.776 254 P CB 1.579 33.249 31.700 -0.050 0.000 0.881 255 V N 3.730 123.618 119.914 -0.044 0.000 2.524 255 V HA 0.199 4.319 4.120 -0.000 0.000 0.297 255 V C 1.108 177.193 176.094 -0.015 0.000 1.035 255 V CA -0.422 61.855 62.300 -0.038 0.000 0.867 255 V CB 1.591 33.380 31.823 -0.058 0.000 1.004 255 V HN 0.460 nan 8.190 nan 0.000 0.426 256 K N 4.117 124.521 120.400 0.007 0.000 2.168 256 K HA 0.263 4.583 4.320 -0.000 0.000 0.201 256 K C -0.000 176.670 176.600 0.117 0.000 1.049 256 K CA 0.941 57.250 56.287 0.037 0.000 0.974 256 K CB 0.257 32.772 32.500 0.024 0.000 0.792 256 K HN 0.495 nan 8.250 nan 0.000 0.463 257 F N -0.158 119.756 119.950 -0.061 0.000 2.539 257 F HA 0.622 5.148 4.527 -0.000 0.000 0.318 257 F C -0.484 175.292 175.800 -0.039 0.000 1.135 257 F CA -0.626 57.352 58.000 -0.038 0.000 0.915 257 F CB 1.874 40.863 39.000 -0.018 0.000 1.176 257 F HN 0.061 nan 8.300 nan 0.000 0.440 258 G N 5.909 114.282 108.800 -0.711 0.000 2.660 258 G HA2 0.635 4.595 3.960 -0.000 0.000 0.294 258 G HA3 0.635 4.595 3.960 -0.000 0.000 0.294 258 G C -2.180 172.342 174.900 -0.629 0.000 1.369 258 G CA -0.779 43.979 45.100 -0.570 0.000 0.912 258 G HN 0.542 nan 8.290 nan 0.000 0.479 259 M N 2.179 121.554 119.600 -0.375 0.000 2.221 259 M HA 0.444 4.924 4.480 -0.000 0.000 0.259 259 M C -1.801 174.408 176.300 -0.153 0.000 1.001 259 M CA -0.598 54.555 55.300 -0.245 0.000 1.009 259 M CB 1.616 34.127 32.600 -0.149 0.000 1.939 259 M HN 0.442 nan 8.290 nan 0.000 0.477 260 M N 5.486 125.009 119.600 -0.128 0.000 2.321 260 M HA 0.491 4.971 4.480 -0.000 0.000 0.315 260 M C -0.219 176.038 176.300 -0.072 0.000 1.052 260 M CA -0.762 54.470 55.300 -0.112 0.000 0.936 260 M CB 1.818 34.359 32.600 -0.098 0.000 1.639 260 M HN 0.436 nan 8.290 nan 0.000 0.433 261 I N 6.248 126.747 120.570 -0.118 0.000 2.664 261 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 261 I C -1.733 174.280 176.117 -0.174 0.000 1.154 261 I CA -1.384 59.833 61.300 -0.140 0.000 1.402 261 I CB -0.383 37.471 38.000 -0.243 0.000 1.395 261 I HN 0.259 nan 8.210 nan 0.000 0.545 262 P HA 0.192 nan 4.420 nan 0.000 0.274 262 P C -0.511 176.608 177.300 -0.301 0.000 1.246 262 P CA -0.531 62.454 63.100 -0.192 0.000 0.795 262 P CB 0.887 32.361 31.700 -0.377 0.000 1.006 263 A N 1.238 123.923 122.820 -0.225 0.000 2.425 263 A HA 0.411 4.731 4.320 -0.000 0.000 0.242 263 A C -0.319 177.253 177.584 -0.020 0.000 1.077 263 A CA 0.055 51.968 52.037 -0.206 0.000 0.781 263 A CB -0.627 18.320 19.000 -0.088 0.000 1.020 263 A HN 0.337 nan 8.150 nan 0.000 0.494 264 F N 0.980 120.923 119.950 -0.012 0.000 2.421 264 F HA 0.538 5.065 4.527 -0.000 0.000 0.337 264 F C 0.718 176.624 175.800 0.177 0.000 1.105 264 F CA -0.724 57.312 58.000 0.059 0.000 1.049 264 F CB 1.663 40.757 39.000 0.156 0.000 1.139 264 F HN 0.555 nan 8.300 nan 0.000 0.479 265 K N 0.340 120.842 120.400 0.170 0.000 2.346 265 K HA 0.699 5.019 4.320 -0.000 0.000 0.238 265 K C -0.045 176.214 176.600 -0.568 0.000 1.039 265 K CA -1.153 55.037 56.287 -0.163 0.000 0.861 265 K CB 1.850 34.281 32.500 -0.116 0.000 1.278 265 K HN 0.752 nan 8.250 nan 0.000 0.460 266 G N 0.551 108.808 108.800 -0.906 0.000 2.483 266 G HA2 0.304 4.264 3.960 -0.000 0.000 0.248 266 G HA3 0.304 4.264 3.960 -0.000 0.000 0.248 266 G C 0.074 174.783 174.900 -0.319 0.000 1.248 266 G CA -0.507 44.199 45.100 -0.657 0.000 0.838 266 G HN 0.385 nan 8.290 nan 0.000 0.566 267 V N 1.115 120.894 119.914 -0.225 0.000 2.999 267 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 267 V C -1.219 174.803 176.094 -0.121 0.000 1.084 267 V CA -1.017 61.194 62.300 -0.147 0.000 1.155 267 V CB 1.133 32.885 31.823 -0.118 0.000 0.975 267 V HN 0.514 nan 8.190 nan 0.000 0.490 268 P HA -0.091 nan 4.420 nan 0.000 0.215 268 P C 1.696 178.959 177.300 -0.062 0.000 1.153 268 P CA 2.402 65.461 63.100 -0.068 0.000 0.853 268 P CB -0.066 31.605 31.700 -0.049 0.000 0.788 269 A N -0.729 122.054 122.820 -0.061 0.000 1.940 269 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 269 A C 2.329 179.876 177.584 -0.061 0.000 1.176 269 A CA 1.947 53.950 52.037 -0.055 0.000 0.631 269 A CB -1.630 17.337 19.000 -0.055 0.000 0.814 269 A HN 0.077 nan 8.150 nan 0.000 0.446 270 V N -0.728 119.141 119.914 -0.074 0.000 2.379 270 V HA -0.081 4.038 4.120 -0.000 0.000 0.243 270 V C 2.993 179.049 176.094 -0.064 0.000 1.035 270 V CA 1.539 63.795 62.300 -0.073 0.000 1.035 270 V CB -0.999 30.774 31.823 -0.084 0.000 0.673 270 V HN 0.580 nan 8.190 nan 0.000 0.457 271 A N 0.700 123.472 122.820 -0.081 0.000 1.972 271 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 271 A C 2.219 179.781 177.584 -0.037 0.000 1.169 271 A CA 1.723 53.718 52.037 -0.071 0.000 0.635 271 A CB -0.993 17.948 19.000 -0.097 0.000 0.810 271 A HN 0.557 nan 8.150 nan 0.000 0.446 272 G N -0.839 107.939 108.800 -0.037 0.000 2.776 272 G HA2 0.283 4.243 3.960 -0.000 0.000 0.209 272 G HA3 0.283 4.243 3.960 -0.000 0.000 0.209 272 G C 0.299 175.193 174.900 -0.010 0.000 1.145 272 G CA 0.387 45.475 45.100 -0.021 0.000 0.791 272 G HN 0.256 nan 8.290 nan 0.000 0.530 273 V N 1.226 121.135 119.914 -0.010 0.000 2.408 273 V HA 0.122 4.242 4.120 -0.000 0.000 0.267 273 V C 0.634 176.771 176.094 0.072 0.000 1.047 273 V CA -1.046 61.256 62.300 0.004 0.000 0.937 273 V CB 1.292 33.088 31.823 -0.044 0.000 0.999 273 V HN 0.406 nan 8.190 nan 0.000 0.472 274 E N 3.978 124.234 120.200 0.093 0.000 2.694 274 E HA 0.034 4.384 4.350 -0.000 0.000 0.250 274 E C 1.366 178.070 176.600 0.173 0.000 0.963 274 E CA 0.971 57.441 56.400 0.116 0.000 0.949 274 E CB 0.073 29.840 29.700 0.110 0.000 0.911 274 E HN 1.085 nan 8.360 nan 0.000 0.500 275 G N 3.807 112.666 108.800 0.100 0.000 2.189 275 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 275 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 275 G C 0.606 175.565 174.900 0.098 0.000 0.975 275 G CA 0.502 45.642 45.100 0.067 0.000 0.644 275 G HN 0.577 nan 8.290 nan 0.000 0.537 276 L N 0.053 121.378 121.223 0.171 0.000 2.131 276 L HA 0.386 4.726 4.340 -0.000 0.000 0.206 276 L C 1.509 178.438 176.870 0.098 0.000 1.087 276 L CA 1.793 56.742 54.840 0.182 0.000 0.767 276 L CB 0.025 42.185 42.059 0.168 0.000 0.917 276 L HN 0.448 nan 8.230 nan 0.000 0.441 277 C N -0.440 118.903 119.300 0.071 0.000 2.771 277 C HA 0.516 4.976 4.460 -0.000 0.000 0.333 277 C C 0.119 175.148 174.990 0.066 0.000 1.267 277 C CA -1.234 57.823 59.018 0.065 0.000 1.721 277 C CB 1.209 28.965 27.740 0.028 0.000 2.222 277 C HN 0.572 nan 8.230 nan 0.000 0.485 278 N N 1.046 119.805 118.700 0.097 0.000 2.327 278 N HA 0.278 5.018 4.740 -0.000 0.000 0.257 278 N C -2.212 173.346 175.510 0.079 0.000 1.281 278 N CA -1.336 51.771 53.050 0.094 0.000 0.942 278 N CB -0.664 37.899 38.487 0.127 0.000 1.199 278 N HN 0.246 nan 8.380 nan 0.000 0.532 279 P HA 0.002 nan 4.420 nan 0.000 0.218 279 P C 1.143 178.475 177.300 0.055 0.000 1.148 279 P CA 1.654 64.784 63.100 0.051 0.000 0.822 279 P CB -0.204 31.524 31.700 0.047 0.000 0.784 280 G N -1.293 107.577 108.800 0.117 0.000 2.679 280 G HA2 0.141 4.101 3.960 -0.000 0.000 0.212 280 G HA3 0.141 4.101 3.960 -0.000 0.000 0.212 280 G C 1.121 175.950 174.900 -0.119 0.000 1.137 280 G CA 0.509 45.681 45.100 0.121 0.000 0.787 280 G HN 0.440 nan 8.290 nan 0.000 0.534 281 G N -1.296 107.444 108.800 -0.100 0.000 2.132 281 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 281 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 281 G C 0.061 174.756 174.900 -0.342 0.000 0.989 281 G CA -0.170 44.797 45.100 -0.222 0.000 0.676 281 G HN 0.301 nan 8.290 nan 0.000 0.522 282 F N 0.220 120.185 119.950 0.025 0.000 2.394 282 F HA 0.543 5.070 4.527 -0.000 0.000 0.340 282 F C 1.052 176.869 175.800 0.028 0.000 1.105 282 F CA -0.910 57.107 58.000 0.029 0.000 1.124 282 F CB 1.629 40.654 39.000 0.042 0.000 1.145 282 F HN -0.033 nan 8.300 nan 0.000 0.505 283 V N 5.098 125.125 119.914 0.190 0.000 2.485 283 V HA -0.031 4.089 4.120 -0.000 0.000 0.287 283 V C 0.311 176.474 176.094 0.115 0.000 1.022 283 V CA -0.375 61.995 62.300 0.118 0.000 1.067 283 V CB 0.095 31.969 31.823 0.086 0.000 0.967 283 V HN 0.474 nan 8.190 nan 0.000 0.479 284 L N 7.118 128.394 121.223 0.088 0.000 2.456 284 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 284 L C 0.100 176.992 176.870 0.037 0.000 1.124 284 L CA 0.111 54.988 54.840 0.062 0.000 0.880 284 L CB 0.492 42.578 42.059 0.045 0.000 1.192 284 L HN 0.662 nan 8.230 nan 0.000 0.463 285 V N -0.628 119.305 119.914 0.031 0.000 3.046 285 V HA 0.680 4.800 4.120 -0.000 0.000 0.316 285 V C -0.445 175.646 176.094 -0.006 0.000 1.104 285 V CA -1.017 61.286 62.300 0.005 0.000 1.006 285 V CB 2.028 33.864 31.823 0.022 0.000 1.058 285 V HN 0.668 nan 8.190 nan 0.000 0.440 286 D N 0.511 120.896 120.400 -0.026 0.000 2.511 286 D HA 0.185 4.824 4.640 -0.000 0.000 0.276 286 D C 0.880 177.134 176.300 -0.076 0.000 1.220 286 D CA 0.023 53.995 54.000 -0.047 0.000 1.077 286 D CB 0.373 41.149 40.800 -0.041 0.000 1.126 286 D HN 0.841 nan 8.370 nan 0.000 0.583 287 E N -1.647 118.440 120.200 -0.189 0.000 2.472 287 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 287 E C 0.523 176.977 176.600 -0.243 0.000 1.046 287 E CA 0.766 57.029 56.400 -0.229 0.000 0.871 287 E CB -0.394 29.130 29.700 -0.294 0.000 0.806 287 E HN 0.403 nan 8.360 nan 0.000 0.533 288 H N 0.455 119.566 119.070 0.069 0.000 2.549 288 H HA 0.171 4.727 4.556 -0.000 0.000 0.279 288 H C 0.253 175.694 175.328 0.189 0.000 1.018 288 H CA 0.335 56.456 56.048 0.121 0.000 1.175 288 H CB 0.625 30.474 29.762 0.143 0.000 1.485 288 H HN 0.161 nan 8.280 nan 0.000 0.543 289 Q N -0.755 119.158 119.800 0.187 0.000 2.424 289 Q HA -0.219 4.121 4.340 -0.000 0.000 0.234 289 Q C 0.501 176.554 176.000 0.087 0.000 0.748 289 Q CA 0.622 56.541 55.803 0.193 0.000 1.286 289 Q CB -1.509 27.397 28.738 0.280 0.000 1.494 289 Q HN 0.500 nan 8.270 nan 0.000 0.683 290 R N 1.523 121.929 120.500 -0.155 0.000 2.357 290 R HA 0.370 4.710 4.340 -0.000 0.000 0.296 290 R C 0.232 176.352 176.300 -0.300 0.000 1.052 290 R CA 0.426 56.120 56.100 -0.677 0.000 0.988 290 R CB 0.927 30.849 30.300 -0.631 0.000 1.025 290 R HN 0.162 nan 8.270 nan 0.000 0.469 291 S N 2.732 118.271 115.700 -0.268 0.000 2.552 291 S HA -0.017 4.453 4.470 -0.000 0.000 0.289 291 S C 0.781 175.338 174.600 -0.071 0.000 1.304 291 S CA 0.172 58.327 58.200 -0.076 0.000 1.063 291 S CB 0.810 64.031 63.200 0.036 0.000 0.848 291 S HN 0.745 nan 8.310 nan 0.000 0.499 292 K N 2.624 123.000 120.400 -0.040 0.000 2.217 292 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 292 K C 1.906 178.450 176.600 -0.093 0.000 1.051 292 K CA 1.061 57.316 56.287 -0.053 0.000 0.952 292 K CB -0.046 32.433 32.500 -0.035 0.000 0.736 292 K HN 0.595 nan 8.250 nan 0.000 0.453 293 K N -0.175 120.152 120.400 -0.121 0.000 2.242 293 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 293 K C -0.503 175.756 176.600 -0.569 0.000 1.050 293 K CA 0.759 56.836 56.287 -0.350 0.000 0.981 293 K CB 0.400 32.649 32.500 -0.418 0.000 0.795 293 K HN -0.046 nan 8.250 nan 0.000 0.477 294 Y N -0.549 119.732 120.300 -0.032 0.000 2.326 294 Y HA 0.445 4.995 4.550 -0.000 0.000 0.329 294 Y C 0.578 176.450 175.900 -0.046 0.000 0.973 294 Y CA -0.743 57.343 58.100 -0.022 0.000 1.162 294 Y CB 2.020 40.480 38.460 0.001 0.000 1.147 294 Y HN -0.026 nan 8.280 nan 0.000 0.456 295 A N 2.313 125.190 122.820 0.095 0.000 2.067 295 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 295 A C 1.338 178.993 177.584 0.119 0.000 1.158 295 A CA 1.667 53.737 52.037 0.054 0.000 0.661 295 A CB -0.647 18.396 19.000 0.073 0.000 0.801 295 A HN 0.950 nan 8.150 nan 0.000 0.452 296 N N -1.143 117.648 118.700 0.151 0.000 2.235 296 N HA 0.286 5.026 4.740 -0.000 0.000 0.209 296 N C -0.299 175.379 175.510 0.279 0.000 1.122 296 N CA -0.246 52.919 53.050 0.190 0.000 0.845 296 N CB 0.237 38.659 38.487 -0.108 0.000 1.004 296 N HN 0.367 nan 8.380 nan 0.000 0.499 297 I N 1.166 121.834 120.570 0.163 0.000 2.406 297 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 297 I C -0.917 175.217 176.117 0.027 0.000 0.999 297 I CA -0.819 60.544 61.300 0.104 0.000 1.124 297 I CB 1.011 39.020 38.000 0.015 0.000 1.289 297 I HN -0.061 nan 8.210 nan 0.000 0.441 298 F N 3.972 123.947 119.950 0.041 0.000 2.594 298 F HA 0.857 5.384 4.527 -0.000 0.000 0.335 298 F C 0.314 176.123 175.800 0.015 0.000 1.058 298 F CA -0.662 57.367 58.000 0.048 0.000 0.981 298 F CB 1.945 40.975 39.000 0.050 0.000 1.289 298 F HN 0.421 nan 8.300 nan 0.000 0.490 299 A N 0.684 123.635 122.820 0.217 0.000 2.574 299 A HA 0.901 5.220 4.320 -0.000 0.000 0.297 299 A C -1.801 175.853 177.584 0.118 0.000 1.062 299 A CA -0.382 51.730 52.037 0.124 0.000 0.686 299 A CB 1.351 20.402 19.000 0.084 0.000 1.285 299 A HN 1.173 nan 8.150 nan 0.000 0.403 300 A N 0.247 123.119 122.820 0.086 0.000 2.556 300 A HA 1.050 5.370 4.320 -0.000 0.000 0.294 300 A C 0.531 178.152 177.584 0.062 0.000 1.091 300 A CA 0.294 52.373 52.037 0.070 0.000 0.704 300 A CB 0.863 19.896 19.000 0.056 0.000 1.300 300 A HN 2.959 nan 8.150 nan 0.000 0.406 301 G N -0.359 108.474 108.800 0.054 0.000 2.527 301 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.227 301 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.227 301 G C 0.747 175.692 174.900 0.075 0.000 1.291 301 G CA 0.083 45.214 45.100 0.052 0.000 0.904 301 G HN 1.230 nan 8.290 nan 0.000 0.577 302 I N 1.669 122.283 120.570 0.074 0.000 2.454 302 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 302 I C 3.123 179.391 176.117 0.252 0.000 1.156 302 I CA 1.787 63.164 61.300 0.129 0.000 1.433 302 I CB -0.449 37.593 38.000 0.071 0.000 1.082 302 I HN 0.712 nan 8.210 nan 0.000 0.432 303 A N 1.205 124.135 122.820 0.182 0.000 2.125 303 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 303 A C 1.300 179.067 177.584 0.306 0.000 1.156 303 A CA 0.571 52.733 52.037 0.209 0.000 0.671 303 A CB -0.882 18.161 19.000 0.071 0.000 0.794 303 A HN 0.563 nan 8.150 nan 0.000 0.459 304 I N -3.444 117.266 120.570 0.233 0.000 2.713 304 I HA 0.628 4.798 4.170 -0.000 0.000 0.300 304 I C 0.217 176.443 176.117 0.183 0.000 1.009 304 I CA -0.774 60.640 61.300 0.191 0.000 1.305 304 I CB 1.308 39.377 38.000 0.115 0.000 1.430 304 I HN 0.065 nan 8.210 nan 0.000 0.546 305 A N 6.948 129.861 122.820 0.155 0.000 2.320 305 A HA 0.691 5.011 4.320 -0.000 0.000 0.287 305 A C -0.327 177.271 177.584 0.023 0.000 1.181 305 A CA -0.433 51.649 52.037 0.076 0.000 0.831 305 A CB -0.027 19.047 19.000 0.123 0.000 1.102 305 A HN 0.709 nan 8.150 nan 0.000 0.513 306 I N 4.203 124.752 120.570 -0.034 0.000 2.439 306 I HA 0.269 4.439 4.170 -0.000 0.000 0.283 306 I C -2.217 173.883 176.117 -0.029 0.000 1.023 306 I CA -1.886 59.421 61.300 0.012 0.000 1.100 306 I CB 1.996 40.052 38.000 0.094 0.000 1.238 306 I HN 0.482 nan 8.210 nan 0.000 0.445 307 P HA 0.158 nan 4.420 nan 0.000 0.265 307 P C -2.419 174.842 177.300 -0.065 0.000 1.193 307 P CA -0.712 62.366 63.100 -0.037 0.000 0.765 307 P CB -0.387 31.296 31.700 -0.028 0.000 0.823 308 P HA -0.029 nan 4.420 nan 0.000 0.269 308 P C 0.620 177.867 177.300 -0.089 0.000 1.209 308 P CA -0.039 63.018 63.100 -0.072 0.000 0.776 308 P CB 0.365 32.041 31.700 -0.041 0.000 0.876 309 V N -1.572 118.268 119.914 -0.123 0.000 3.621 309 V HA 0.275 4.395 4.120 -0.000 0.000 0.285 309 V C 0.448 176.493 176.094 -0.081 0.000 1.346 309 V CA 0.524 62.752 62.300 -0.119 0.000 1.104 309 V CB -0.541 31.173 31.823 -0.182 0.000 0.913 309 V HN 0.651 nan 8.190 nan 0.000 0.432 310 E N -0.363 119.801 120.200 -0.061 0.000 2.423 310 E HA 0.410 4.760 4.350 -0.000 0.000 0.280 310 E C -1.705 174.886 176.600 -0.014 0.000 1.030 310 E CA -0.317 56.065 56.400 -0.030 0.000 0.812 310 E CB 2.265 31.954 29.700 -0.019 0.000 1.313 310 E HN 0.105 nan 8.360 nan 0.000 0.456 311 T N 0.397 114.948 114.554 -0.006 0.000 2.907 311 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 311 T C -1.014 173.676 174.700 -0.016 0.000 1.043 311 T CA -0.107 61.988 62.100 -0.009 0.000 1.003 311 T CB 1.348 70.210 68.868 -0.010 0.000 1.084 311 T HN 0.589 nan 8.240 nan 0.000 0.483 312 T N 1.974 116.505 114.554 -0.039 0.000 2.916 312 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 312 T C -2.082 172.580 174.700 -0.063 0.000 1.055 312 T CA -1.744 60.306 62.100 -0.083 0.000 1.009 312 T CB 1.310 70.063 68.868 -0.191 0.000 1.118 312 T HN 0.257 nan 8.240 nan 0.000 0.497 313 P HA -0.016 nan 4.420 nan 0.000 0.215 313 P C 0.108 177.388 177.300 -0.034 0.000 1.157 313 P CA 0.627 63.704 63.100 -0.038 0.000 0.874 313 P CB -0.015 31.665 31.700 -0.034 0.000 0.790 314 V N 0.557 120.442 119.914 -0.049 0.000 2.427 314 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 314 V C -2.284 173.791 176.094 -0.030 0.000 1.034 314 V CA -2.328 59.953 62.300 -0.031 0.000 0.893 314 V CB 1.042 32.850 31.823 -0.025 0.000 0.982 314 V HN -0.096 nan 8.190 nan 0.000 0.452 315 P HA 0.126 nan 4.420 nan 0.000 0.262 315 P C -0.148 177.168 177.300 0.026 0.000 1.182 315 P CA 0.503 63.605 63.100 0.002 0.000 0.761 315 P CB 0.218 31.924 31.700 0.009 0.000 0.795 316 T N 0.263 114.842 114.554 0.042 0.000 2.883 316 T HA 0.802 5.151 4.350 -0.000 0.000 0.296 316 T C -0.157 174.617 174.700 0.123 0.000 1.117 316 T CA -0.920 61.265 62.100 0.141 0.000 1.006 316 T CB 2.053 71.008 68.868 0.145 0.000 1.191 316 T HN 0.321 nan 8.240 nan 0.000 0.508 317 G N -0.483 108.418 108.800 0.168 0.000 2.600 317 G HA2 0.730 4.690 3.960 -0.000 0.000 0.303 317 G HA3 0.730 4.690 3.960 -0.000 0.000 0.303 317 G C -0.808 174.209 174.900 0.195 0.000 1.253 317 G CA -0.807 44.357 45.100 0.106 0.000 0.974 317 G HN 1.103 nan 8.290 nan 0.000 0.483 318 A N 1.158 124.068 122.820 0.150 0.000 2.301 318 A HA 0.814 5.134 4.320 -0.000 0.000 0.312 318 A C -2.095 175.658 177.584 0.281 0.000 1.182 318 A CA -1.338 50.846 52.037 0.245 0.000 0.826 318 A CB 0.782 19.901 19.000 0.198 0.000 1.134 318 A HN 0.505 nan 8.150 nan 0.000 0.501 319 P HA 0.292 nan 4.420 nan 0.000 0.274 319 P C -1.106 176.337 177.300 0.240 0.000 1.231 319 P CA -0.198 63.062 63.100 0.267 0.000 0.790 319 P CB 0.745 32.624 31.700 0.298 0.000 0.951 320 K N 1.225 121.722 120.400 0.162 0.000 2.367 320 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 320 K C 0.414 177.035 176.600 0.034 0.000 1.000 320 K CA -0.445 55.888 56.287 0.077 0.000 0.891 320 K CB 1.210 33.763 32.500 0.087 0.000 1.117 320 K HN 0.503 nan 8.250 nan 0.000 0.443 321 T N -1.772 112.759 114.554 -0.037 0.000 2.905 321 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 321 T C 1.359 176.034 174.700 -0.042 0.000 1.031 321 T CA -0.652 61.427 62.100 -0.035 0.000 1.002 321 T CB 1.532 70.370 68.868 -0.050 0.000 1.200 321 T HN 0.440 nan 8.240 nan 0.000 0.560 322 G N -0.433 108.347 108.800 -0.033 0.000 2.459 322 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 322 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 322 G C 1.180 176.094 174.900 0.024 0.000 1.183 322 G CA 1.173 46.275 45.100 0.004 0.000 0.776 322 G HN 0.803 nan 8.290 nan 0.000 0.552 323 Y N 0.615 120.873 120.300 -0.071 0.000 2.128 323 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 323 Y C 2.799 178.687 175.900 -0.020 0.000 1.154 323 Y CA 2.271 60.344 58.100 -0.045 0.000 1.149 323 Y CB -0.221 38.195 38.460 -0.074 0.000 0.976 323 Y HN 0.197 nan 8.280 nan 0.000 0.505 324 M N -0.685 118.819 119.600 -0.161 0.000 2.229 324 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 324 M C 2.001 178.178 176.300 -0.205 0.000 1.063 324 M CA 1.677 56.836 55.300 -0.237 0.000 1.114 324 M CB -0.257 32.220 32.600 -0.204 0.000 1.387 324 M HN 0.428 nan 8.290 nan 0.000 0.420 325 I N 0.098 120.594 120.570 -0.123 0.000 2.179 325 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 325 I C 2.203 178.277 176.117 -0.070 0.000 1.088 325 I CA 1.054 62.319 61.300 -0.058 0.000 1.357 325 I CB -0.440 37.563 38.000 0.004 0.000 1.051 325 I HN 0.242 nan 8.210 nan 0.000 0.409 326 E N 0.155 120.303 120.200 -0.087 0.000 2.153 326 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 326 E C 2.251 178.704 176.600 -0.245 0.000 0.988 326 E CA 1.214 57.575 56.400 -0.066 0.000 0.811 326 E CB -0.433 29.246 29.700 -0.035 0.000 0.746 326 E HN 0.310 nan 8.360 nan 0.000 0.466 327 S N 0.007 115.459 115.700 -0.414 0.000 2.383 327 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 327 S C 1.965 176.338 174.600 -0.378 0.000 1.026 327 S CA 0.916 58.760 58.200 -0.594 0.000 0.981 327 S CB -0.041 62.849 63.200 -0.517 0.000 0.818 327 S HN 0.169 nan 8.310 nan 0.000 0.472 328 M N 0.241 119.717 119.600 -0.208 0.000 2.132 328 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 328 M C 2.120 178.377 176.300 -0.071 0.000 1.065 328 M CA 1.113 56.356 55.300 -0.095 0.000 1.122 328 M CB -0.484 32.098 32.600 -0.031 0.000 1.365 328 M HN 0.192 nan 8.290 nan 0.000 0.411 329 V N -0.232 119.640 119.914 -0.071 0.000 2.295 329 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 329 V C 2.558 178.613 176.094 -0.064 0.000 1.049 329 V CA 2.271 64.555 62.300 -0.027 0.000 1.024 329 V CB -0.738 31.103 31.823 0.030 0.000 0.648 329 V HN 0.562 nan 8.190 nan 0.000 0.447 330 S N -0.004 115.603 115.700 -0.155 0.000 2.370 330 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 330 S C 2.104 176.628 174.600 -0.128 0.000 1.033 330 S CA 1.883 59.975 58.200 -0.181 0.000 1.011 330 S CB -0.371 62.528 63.200 -0.502 0.000 0.852 330 S HN 0.612 nan 8.310 nan 0.000 0.457 331 A N 1.464 124.194 122.820 -0.149 0.000 1.902 331 A HA 0.248 4.567 4.320 -0.000 0.000 0.217 331 A C 2.541 180.142 177.584 0.029 0.000 1.181 331 A CA 1.874 53.888 52.037 -0.038 0.000 0.623 331 A CB -1.499 17.494 19.000 -0.011 0.000 0.818 331 A HN 0.860 nan 8.150 nan 0.000 0.443 332 A N -0.607 122.218 122.820 0.009 0.000 1.908 332 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 332 A C 2.249 179.671 177.584 -0.270 0.000 1.181 332 A CA 1.877 53.875 52.037 -0.065 0.000 0.627 332 A CB -0.922 18.086 19.000 0.014 0.000 0.818 332 A HN 0.381 nan 8.150 nan 0.000 0.445 333 V N -0.703 119.120 119.914 -0.151 0.000 2.307 333 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 333 V C 2.449 178.441 176.094 -0.170 0.000 1.045 333 V CA 2.471 64.670 62.300 -0.169 0.000 1.024 333 V CB -0.950 30.829 31.823 -0.075 0.000 0.651 333 V HN 0.863 nan 8.190 nan 0.000 0.449 334 H N 0.806 119.780 119.070 -0.160 0.000 2.319 334 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 334 H C 2.134 177.358 175.328 -0.174 0.000 1.092 334 H CA 2.475 58.445 56.048 -0.131 0.000 1.302 334 H CB -0.129 29.590 29.762 -0.073 0.000 1.373 334 H HN 0.552 nan 8.280 nan 0.000 0.497 335 N N -0.588 118.072 118.700 -0.067 0.000 2.409 335 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 335 N C 1.610 176.911 175.510 -0.349 0.000 1.032 335 N CA 0.822 53.814 53.050 -0.096 0.000 0.898 335 N CB 0.220 38.792 38.487 0.141 0.000 0.971 335 N HN 0.354 nan 8.380 nan 0.000 0.441 336 I N 1.254 121.433 120.570 -0.651 0.000 2.286 336 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 336 I C 2.481 178.222 176.117 -0.626 0.000 1.104 336 I CA 0.977 61.786 61.300 -0.819 0.000 1.397 336 I CB -0.099 37.380 38.000 -0.869 0.000 1.072 336 I HN 0.098 nan 8.210 nan 0.000 0.417 337 K N 1.440 121.552 120.400 -0.479 0.000 2.032 337 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 337 K C 2.210 178.602 176.600 -0.345 0.000 1.048 337 K CA 1.659 57.705 56.287 -0.402 0.000 0.927 337 K CB -0.155 32.133 32.500 -0.354 0.000 0.712 337 K HN 0.280 nan 8.250 nan 0.000 0.441 338 A N 1.309 123.915 122.820 -0.357 0.000 1.892 338 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 338 A C 1.812 179.304 177.584 -0.153 0.000 1.188 338 A CA 2.317 54.209 52.037 -0.241 0.000 0.631 338 A CB -0.984 17.894 19.000 -0.205 0.000 0.822 338 A HN 0.532 nan 8.150 nan 0.000 0.447 339 D N -0.425 119.874 120.400 -0.168 0.000 2.149 339 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 339 D C 1.850 178.129 176.300 -0.035 0.000 0.990 339 D CA 1.167 55.131 54.000 -0.060 0.000 0.839 339 D CB -0.165 40.613 40.800 -0.036 0.000 0.948 339 D HN 0.449 nan 8.370 nan 0.000 0.460 340 L N 0.213 121.332 121.223 -0.173 0.000 2.083 340 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 340 L C 1.492 178.362 176.870 -0.001 0.000 1.083 340 L CA 1.164 55.967 54.840 -0.061 0.000 0.752 340 L CB -0.326 41.620 42.059 -0.190 0.000 0.899 340 L HN 0.101 nan 8.230 nan 0.000 0.433 341 E N -0.267 119.905 120.200 -0.047 0.000 2.403 341 E HA 0.109 4.459 4.350 -0.000 0.000 0.188 341 E C 1.178 177.779 176.600 0.001 0.000 1.056 341 E CA 0.396 56.784 56.400 -0.020 0.000 0.892 341 E CB 0.223 29.891 29.700 -0.053 0.000 1.049 341 E HN 0.490 nan 8.360 nan 0.000 0.465 342 G N 2.211 111.024 108.800 0.022 0.000 2.168 342 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 342 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 342 G C 0.152 175.067 174.900 0.026 0.000 0.997 342 G CA 0.516 45.639 45.100 0.037 0.000 0.708 342 G HN 0.250 nan 8.290 nan 0.000 0.520 343 R N -0.603 119.901 120.500 0.006 0.000 2.782 343 R HA 0.710 5.050 4.340 -0.000 0.000 0.258 343 R C 0.173 176.478 176.300 0.008 0.000 1.055 343 R CA -0.891 55.211 56.100 0.004 0.000 1.065 343 R CB 1.214 31.506 30.300 -0.013 0.000 1.172 343 R HN 0.160 nan 8.270 nan 0.000 0.510 344 K N 0.589 120.994 120.400 0.008 0.000 2.227 344 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 344 K C -0.331 176.248 176.600 -0.035 0.000 1.041 344 K CA -0.388 55.898 56.287 -0.002 0.000 0.905 344 K CB 1.227 33.724 32.500 -0.004 0.000 1.068 344 K HN 0.799 nan 8.250 nan 0.000 0.470 345 G N 2.931 111.704 108.800 -0.044 0.000 2.403 345 G HA2 0.080 4.040 3.960 -0.000 0.000 0.259 345 G HA3 0.080 4.040 3.960 -0.000 0.000 0.259 345 G C 0.023 174.790 174.900 -0.222 0.000 1.244 345 G CA -0.388 44.700 45.100 -0.020 0.000 0.849 345 G HN 0.776 nan 8.290 nan 0.000 0.532 346 E N 0.884 121.014 120.200 -0.116 0.000 2.526 346 E HA 0.013 4.363 4.350 -0.000 0.000 0.208 346 E C 0.892 177.530 176.600 0.062 0.000 0.997 346 E CA -0.117 56.175 56.400 -0.180 0.000 0.961 346 E CB 0.554 30.247 29.700 -0.010 0.000 1.030 346 E HN 0.722 nan 8.360 nan 0.000 0.483 347 Q N 1.652 121.482 119.800 0.051 0.000 2.352 347 Q HA 0.128 4.468 4.340 -0.000 0.000 0.260 347 Q C -0.023 176.100 176.000 0.206 0.000 0.976 347 Q CA 0.232 56.053 55.803 0.030 0.000 0.881 347 Q CB 0.691 29.316 28.738 -0.190 0.000 1.235 347 Q HN 0.084 nan 8.270 nan 0.000 0.419 348 T N 0.028 114.649 114.554 0.112 0.000 2.926 348 T HA 0.267 4.617 4.350 -0.000 0.000 0.289 348 T C 0.813 175.519 174.700 0.010 0.000 1.054 348 T CA -0.847 61.304 62.100 0.085 0.000 1.015 348 T CB 0.905 69.802 68.868 0.049 0.000 1.167 348 T HN 0.835 nan 8.240 nan 0.000 0.526 349 M N 0.994 120.595 119.600 0.001 0.000 2.202 349 M HA 0.181 4.661 4.480 -0.000 0.000 0.262 349 M C 1.143 177.440 176.300 -0.005 0.000 1.063 349 M CA 2.358 57.639 55.300 -0.033 0.000 1.097 349 M CB -1.109 31.491 32.600 -0.000 0.000 1.382 349 M HN 1.272 nan 8.290 nan 0.000 0.413 350 G N -0.475 108.349 108.800 0.040 0.000 2.615 350 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 350 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 350 G C -0.459 174.507 174.900 0.110 0.000 1.339 350 G CA -0.273 44.876 45.100 0.082 0.000 0.884 350 G HN 0.376 nan 8.290 nan 0.000 0.559 351 T N 0.719 115.358 114.554 0.141 0.000 2.870 351 T HA 0.344 4.694 4.350 -0.000 0.000 0.300 351 T C 0.320 175.154 174.700 0.223 0.000 0.989 351 T CA 0.759 62.967 62.100 0.179 0.000 1.139 351 T CB 0.720 69.689 68.868 0.169 0.000 0.920 351 T HN 0.716 nan 8.240 nan 0.000 0.537 352 W N 5.381 126.725 121.300 0.073 0.000 2.314 352 W HA 0.114 4.774 4.660 -0.000 0.000 0.339 352 W C 0.427 177.011 176.519 0.108 0.000 1.293 352 W CA 0.219 57.612 57.345 0.080 0.000 1.288 352 W CB 0.304 29.799 29.460 0.057 0.000 1.186 352 W HN 0.760 nan 8.180 nan 0.000 0.566 353 N N 4.144 122.469 118.700 -0.624 0.000 2.591 353 N HA 0.686 5.426 4.740 -0.000 0.000 0.263 353 N C -2.116 172.779 175.510 -1.025 0.000 1.308 353 N CA -0.918 51.816 53.050 -0.526 0.000 0.837 353 N CB 1.460 39.894 38.487 -0.087 0.000 1.548 353 N HN 0.525 nan 8.380 nan 0.000 0.493 354 A N 0.557 123.065 122.820 -0.520 0.000 2.371 354 A HA 0.707 5.027 4.320 -0.000 0.000 0.311 354 A C -1.165 176.417 177.584 -0.004 0.000 1.068 354 A CA -0.602 51.307 52.037 -0.214 0.000 0.744 354 A CB 1.430 20.517 19.000 0.144 0.000 1.239 354 A HN 0.421 nan 8.150 nan 0.000 0.435 355 V N 1.021 120.867 119.914 -0.113 0.000 2.623 355 V HA 0.542 4.662 4.120 -0.000 0.000 0.304 355 V C -0.741 175.146 176.094 -0.345 0.000 1.054 355 V CA -0.467 61.710 62.300 -0.204 0.000 0.882 355 V CB 1.443 33.218 31.823 -0.080 0.000 1.002 355 V HN 1.068 nan 8.190 nan 0.000 0.424 356 C N 4.580 123.470 119.300 -0.682 0.000 2.782 356 C HA 0.682 5.142 4.460 -0.000 0.000 0.328 356 C C -0.810 173.925 174.990 -0.425 0.000 1.145 356 C CA -0.899 57.782 59.018 -0.563 0.000 1.358 356 C CB 1.442 28.658 27.740 -0.874 0.000 1.841 356 C HN 0.789 nan 8.230 nan 0.000 0.477 357 F N 2.158 121.900 119.950 -0.346 0.000 2.477 357 F HA 0.624 5.150 4.527 -0.000 0.000 0.335 357 F C 0.441 176.152 175.800 -0.148 0.000 1.130 357 F CA -0.311 57.524 58.000 -0.275 0.000 0.948 357 F CB 1.342 40.184 39.000 -0.262 0.000 1.154 357 F HN 0.709 nan 8.300 nan 0.000 0.439 358 A N 2.959 125.765 122.820 -0.023 0.000 2.273 358 A HA 0.481 4.800 4.320 -0.000 0.000 0.315 358 A C -1.309 176.350 177.584 0.124 0.000 1.256 358 A CA -0.598 51.500 52.037 0.102 0.000 0.851 358 A CB 0.744 19.843 19.000 0.165 0.000 1.172 358 A HN 0.584 nan 8.150 nan 0.000 0.508 359 D N 2.604 123.136 120.400 0.220 0.000 2.274 359 D HA 0.508 5.148 4.640 -0.000 0.000 0.239 359 D C 0.263 176.936 176.300 0.621 0.000 1.104 359 D CA -0.296 53.904 54.000 0.333 0.000 0.840 359 D CB 1.251 42.191 40.800 0.234 0.000 1.100 359 D HN 0.323 nan 8.370 nan 0.000 0.477 360 M N 1.960 121.835 119.600 0.458 0.000 2.383 360 M HA 0.324 4.804 4.480 -0.000 0.000 0.247 360 M C 1.069 177.646 176.300 0.462 0.000 1.117 360 M CA 0.042 55.601 55.300 0.432 0.000 0.995 360 M CB 0.911 33.689 32.600 0.297 0.000 1.480 360 M HN 0.648 nan 8.290 nan 0.000 0.485 361 G N 0.380 109.472 108.800 0.488 0.000 2.893 361 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.160 361 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.160 361 G C 0.083 174.851 174.900 -0.220 0.000 2.432 361 G CA 0.156 45.343 45.100 0.144 0.000 1.388 361 G HN 0.396 nan 8.290 nan 0.000 0.415 362 D N 0.601 120.870 120.400 -0.218 0.000 2.500 362 D HA 0.252 4.892 4.640 -0.000 0.000 0.217 362 D C 0.923 177.153 176.300 -0.116 0.000 1.159 362 D CA 0.379 54.171 54.000 -0.347 0.000 0.828 362 D CB 0.247 40.936 40.800 -0.185 0.000 1.039 362 D HN 0.895 nan 8.370 nan 0.000 0.512 363 R N -1.477 118.979 120.500 -0.073 0.000 2.781 363 R HA 0.805 5.145 4.340 -0.000 0.000 0.269 363 R C -0.427 175.760 176.300 -0.188 0.000 1.025 363 R CA -1.156 54.839 56.100 -0.175 0.000 0.914 363 R CB 1.494 31.617 30.300 -0.294 0.000 1.236 363 R HN -0.022 nan 8.270 nan 0.000 0.465 364 G N -0.535 108.004 108.800 -0.435 0.000 2.619 364 G HA2 0.655 4.615 3.960 -0.000 0.000 0.305 364 G HA3 0.655 4.615 3.960 -0.000 0.000 0.305 364 G C -1.887 172.751 174.900 -0.437 0.000 1.330 364 G CA -0.460 44.468 45.100 -0.287 0.000 0.789 364 G HN 0.709 nan 8.290 nan 0.000 0.487 365 A N -1.212 121.470 122.820 -0.229 0.000 2.365 365 A HA 1.002 5.322 4.320 -0.000 0.000 0.318 365 A C -0.129 177.081 177.584 -0.624 0.000 1.091 365 A CA 0.097 51.923 52.037 -0.352 0.000 0.763 365 A CB 1.532 20.459 19.000 -0.122 0.000 1.248 365 A HN 2.272 nan 8.150 nan 0.000 0.442 366 A N 1.097 123.395 122.820 -0.870 0.000 2.475 366 A HA 0.905 5.225 4.320 -0.000 0.000 0.301 366 A C -0.860 176.298 177.584 -0.710 0.000 1.059 366 A CA -0.519 50.878 52.037 -1.067 0.000 0.710 366 A CB 0.894 18.819 19.000 -1.791 0.000 1.288 366 A HN 1.900 nan 8.150 nan 0.000 0.408 367 F N -0.276 119.366 119.950 -0.513 0.000 2.613 367 F HA 0.904 5.431 4.527 -0.000 0.000 0.314 367 F C -1.230 174.521 175.800 -0.082 0.000 1.075 367 F CA -1.232 56.637 58.000 -0.218 0.000 0.945 367 F CB 1.482 40.480 39.000 -0.004 0.000 1.310 367 F HN 0.383 nan 8.300 nan 0.000 0.467 368 I N 2.340 123.072 120.570 0.269 0.000 2.534 368 I HA 0.728 4.898 4.170 -0.000 0.000 0.288 368 I C -0.964 175.318 176.117 0.275 0.000 1.077 368 I CA -1.109 60.314 61.300 0.205 0.000 1.051 368 I CB 1.948 40.002 38.000 0.090 0.000 1.234 368 I HN 0.978 nan 8.210 nan 0.000 0.425 369 A N 7.356 130.355 122.820 0.298 0.000 2.374 369 A HA 0.986 5.306 4.320 -0.000 0.000 0.305 369 A C -1.143 176.624 177.584 0.306 0.000 1.053 369 A CA -0.477 51.732 52.037 0.288 0.000 0.726 369 A CB 1.777 20.978 19.000 0.335 0.000 1.229 369 A HN 0.742 nan 8.150 nan 0.000 0.431 370 L N 0.412 121.794 121.223 0.266 0.000 2.672 370 L HA 0.825 5.165 4.340 -0.000 0.000 0.256 370 L C -3.089 173.906 176.870 0.208 0.000 0.946 370 L CA -1.493 53.530 54.840 0.304 0.000 0.889 370 L CB 1.620 43.807 42.059 0.215 0.000 1.441 370 L HN 0.428 nan 8.230 nan 0.000 0.418 371 P HA 0.134 nan 4.420 nan 0.000 0.329 371 P C -0.062 177.398 177.300 0.267 0.000 1.319 371 P CA 0.087 63.376 63.100 0.314 0.000 0.742 371 P CB 0.658 32.469 31.700 0.185 0.000 1.564 372 Q N -1.553 118.236 119.800 -0.019 0.000 2.083 372 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 372 Q C 0.317 176.122 176.000 -0.324 0.000 0.969 372 Q CA 0.880 56.291 55.803 -0.653 0.000 0.838 372 Q CB -0.246 27.682 28.738 -1.350 0.000 0.900 372 Q HN 0.137 nan 8.270 nan 0.000 0.436 373 L N 1.828 122.937 121.223 -0.191 0.000 2.312 373 L HA 0.251 4.591 4.340 -0.000 0.000 0.281 373 L C -0.568 176.271 176.870 -0.053 0.000 1.070 373 L CA 0.246 55.015 54.840 -0.119 0.000 0.805 373 L CB 1.395 43.395 42.059 -0.098 0.000 1.174 373 L HN -0.003 nan 8.230 nan 0.000 0.434 374 K N 4.699 125.074 120.400 -0.043 0.000 2.202 374 K HA 0.356 4.676 4.320 -0.000 0.000 0.264 374 K C -2.050 174.542 176.600 -0.013 0.000 1.010 374 K CA -1.461 54.816 56.287 -0.017 0.000 0.940 374 K CB -0.001 32.488 32.500 -0.019 0.000 0.983 374 K HN 0.519 nan 8.250 nan 0.000 0.475 375 P HA 0.135 nan 4.420 nan 0.000 0.276 375 P C -0.822 176.490 177.300 0.020 0.000 1.230 375 P CA -0.102 63.002 63.100 0.006 0.000 0.776 375 P CB 0.809 32.513 31.700 0.007 0.000 0.888 376 R N 1.534 122.052 120.500 0.030 0.000 2.500 376 R HA 0.245 4.585 4.340 -0.000 0.000 0.277 376 R C 1.406 177.738 176.300 0.053 0.000 1.026 376 R CA -0.647 55.485 56.100 0.053 0.000 1.058 376 R CB 1.276 31.618 30.300 0.070 0.000 1.078 376 R HN 0.434 nan 8.270 nan 0.000 0.509 377 K N 0.291 120.730 120.400 0.066 0.000 2.262 377 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 377 K C -0.008 176.626 176.600 0.057 0.000 1.049 377 K CA 0.706 57.027 56.287 0.056 0.000 0.979 377 K CB 0.591 33.127 32.500 0.060 0.000 0.773 377 K HN 0.187 nan 8.250 nan 0.000 0.474 378 V N 1.323 121.282 119.914 0.075 0.000 2.686 378 V HA 0.169 4.289 4.120 -0.000 0.000 0.306 378 V C -1.632 174.522 176.094 0.099 0.000 1.065 378 V CA -0.923 61.422 62.300 0.075 0.000 0.894 378 V CB 1.892 33.757 31.823 0.069 0.000 1.004 378 V HN 0.041 nan 8.190 nan 0.000 0.424 379 D N 3.099 123.555 120.400 0.093 0.000 2.823 379 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 379 D C -1.329 175.043 176.300 0.120 0.000 1.257 379 D CA 0.057 54.121 54.000 0.106 0.000 0.803 379 D CB 1.213 42.056 40.800 0.072 0.000 1.384 379 D HN 0.261 nan 8.370 nan 0.000 0.541 380 V N 2.834 122.842 119.914 0.157 0.000 2.448 380 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 380 V C -0.690 175.556 176.094 0.253 0.000 1.025 380 V CA -0.855 61.546 62.300 0.168 0.000 0.859 380 V CB 1.486 33.381 31.823 0.120 0.000 0.988 380 V HN 0.348 nan 8.190 nan 0.000 0.431 381 F N 4.303 124.315 119.950 0.103 0.000 2.460 381 F HA 0.815 5.342 4.527 -0.000 0.000 0.341 381 F C 0.077 175.949 175.800 0.121 0.000 1.130 381 F CA -0.456 57.617 58.000 0.122 0.000 0.962 381 F CB 1.313 40.347 39.000 0.057 0.000 1.171 381 F HN 0.572 nan 8.300 nan 0.000 0.436 382 A N 5.642 128.389 122.820 -0.123 0.000 2.365 382 A HA 0.645 4.965 4.320 -0.000 0.000 0.318 382 A C -2.328 175.245 177.584 -0.018 0.000 1.091 382 A CA -0.570 51.517 52.037 0.083 0.000 0.763 382 A CB 0.893 20.050 19.000 0.262 0.000 1.248 382 A HN 0.800 nan 8.150 nan 0.000 0.442 383 Y N 1.162 121.486 120.300 0.040 0.000 2.409 383 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 383 Y C 0.332 176.259 175.900 0.045 0.000 0.973 383 Y CA 0.666 58.758 58.100 -0.013 0.000 1.064 383 Y CB 1.954 40.466 38.460 0.087 0.000 1.207 383 Y HN 1.295 nan 8.280 nan 0.000 0.452 384 G N 4.243 112.692 108.800 -0.586 0.000 2.313 384 G HA2 0.096 4.056 3.960 -0.000 0.000 0.296 384 G HA3 0.096 4.056 3.960 -0.000 0.000 0.296 384 G C -0.595 174.075 174.900 -0.384 0.000 1.356 384 G CA -0.935 43.976 45.100 -0.314 0.000 0.833 384 G HN 0.616 nan 8.290 nan 0.000 0.552 385 R N -0.327 120.110 120.500 -0.105 0.000 2.120 385 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 385 R C 2.330 178.636 176.300 0.010 0.000 1.123 385 R CA 2.156 58.239 56.100 -0.028 0.000 0.975 385 R CB -0.170 30.173 30.300 0.071 0.000 0.866 385 R HN 0.736 nan 8.270 nan 0.000 0.446 386 W N 0.695 122.001 121.300 0.009 0.000 2.374 386 W HA -0.088 4.572 4.660 -0.000 0.000 0.288 386 W C 1.213 177.766 176.519 0.056 0.000 1.218 386 W CA 0.514 57.878 57.345 0.031 0.000 1.245 386 W CB -0.956 28.517 29.460 0.021 0.000 1.126 386 W HN -0.176 nan 8.180 nan 0.000 0.545 387 V N 1.805 121.091 119.914 -1.047 0.000 2.490 387 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 387 V C 2.865 178.810 176.094 -0.248 0.000 1.061 387 V CA 2.475 64.215 62.300 -0.933 0.000 1.064 387 V CB -1.407 29.801 31.823 -1.025 0.000 0.670 387 V HN 0.390 nan 8.190 nan 0.000 0.461 388 H N 0.109 119.055 119.070 -0.207 0.000 2.326 388 H HA -0.096 4.459 4.556 -0.000 0.000 0.301 388 H C 2.242 177.562 175.328 -0.012 0.000 1.081 388 H CA 1.768 57.782 56.048 -0.057 0.000 1.334 388 H CB 0.040 29.804 29.762 0.004 0.000 1.385 388 H HN 0.363 nan 8.280 nan 0.000 0.504 389 L N 0.561 121.676 121.223 -0.180 0.000 2.042 389 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 389 L C 3.160 179.974 176.870 -0.093 0.000 1.076 389 L CA 1.138 55.880 54.840 -0.163 0.000 0.749 389 L CB -0.705 41.373 42.059 0.031 0.000 0.893 389 L HN 0.323 nan 8.230 nan 0.000 0.432 390 A N 0.312 123.137 122.820 0.008 0.000 1.873 390 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 390 A C 2.335 179.867 177.584 -0.087 0.000 1.186 390 A CA 1.964 54.015 52.037 0.024 0.000 0.616 390 A CB -0.410 18.692 19.000 0.170 0.000 0.823 390 A HN 0.252 nan 8.150 nan 0.000 0.442 391 K N -0.218 120.128 120.400 -0.090 0.000 2.063 391 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 391 K C 1.692 178.249 176.600 -0.072 0.000 1.048 391 K CA 1.835 58.079 56.287 -0.072 0.000 0.928 391 K CB -0.568 31.906 32.500 -0.042 0.000 0.713 391 K HN 0.176 nan 8.250 nan 0.000 0.442 392 V N 0.741 120.549 119.914 -0.177 0.000 2.295 392 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 392 V C 2.329 178.365 176.094 -0.097 0.000 1.049 392 V CA 1.990 64.185 62.300 -0.174 0.000 1.024 392 V CB -0.809 30.852 31.823 -0.270 0.000 0.648 392 V HN 0.517 nan 8.190 nan 0.000 0.447 393 A N -0.646 122.135 122.820 -0.065 0.000 1.902 393 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 393 A C 2.115 179.706 177.584 0.012 0.000 1.181 393 A CA 2.024 54.048 52.037 -0.023 0.000 0.623 393 A CB -0.700 18.298 19.000 -0.003 0.000 0.818 393 A HN 0.533 nan 8.150 nan 0.000 0.443 394 F N 0.765 120.648 119.950 -0.111 0.000 2.146 394 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 394 F C 2.221 177.984 175.800 -0.062 0.000 1.096 394 F CA 1.998 59.958 58.000 -0.066 0.000 1.275 394 F CB -0.204 38.707 39.000 -0.149 0.000 1.008 394 F HN 0.441 nan 8.300 nan 0.000 0.480 395 E N 0.544 120.620 120.200 -0.206 0.000 2.085 395 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 395 E C 2.322 178.624 176.600 -0.496 0.000 0.994 395 E CA 1.540 57.553 56.400 -0.646 0.000 0.801 395 E CB -0.291 29.187 29.700 -0.370 0.000 0.743 395 E HN 0.473 nan 8.360 nan 0.000 0.453 396 K N -0.447 119.801 120.400 -0.254 0.000 2.063 396 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 396 K C 2.227 178.714 176.600 -0.189 0.000 1.048 396 K CA 1.635 57.814 56.287 -0.179 0.000 0.928 396 K CB -0.378 32.065 32.500 -0.096 0.000 0.713 396 K HN 0.209 nan 8.250 nan 0.000 0.442 397 Y N -0.002 120.118 120.300 -0.301 0.000 2.163 397 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 397 Y C 1.867 177.554 175.900 -0.356 0.000 1.136 397 Y CA 1.659 59.585 58.100 -0.291 0.000 1.147 397 Y CB -0.475 37.834 38.460 -0.252 0.000 0.987 397 Y HN 0.103 nan 8.280 nan 0.000 0.509 398 F N 0.387 119.925 119.950 -0.685 0.000 2.102 398 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 398 F C 2.152 177.628 175.800 -0.541 0.000 1.105 398 F CA 1.894 59.499 58.000 -0.658 0.000 1.239 398 F CB -0.488 38.103 39.000 -0.682 0.000 0.991 398 F HN 0.057 nan 8.300 nan 0.000 0.474 399 I N -0.098 120.302 120.570 -0.282 0.000 2.264 399 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 399 I C 2.638 178.471 176.117 -0.474 0.000 1.111 399 I CA 1.500 62.667 61.300 -0.222 0.000 1.382 399 I CB -0.451 37.469 38.000 -0.133 0.000 1.060 399 I HN 0.104 nan 8.210 nan 0.000 0.418 400 R N 0.928 121.129 120.500 -0.497 0.000 2.092 400 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 400 R C 2.208 178.130 176.300 -0.629 0.000 1.119 400 R CA 1.191 56.982 56.100 -0.515 0.000 0.970 400 R CB 0.087 30.151 30.300 -0.393 0.000 0.864 400 R HN 0.062 nan 8.270 nan 0.000 0.440 401 K N 0.131 120.051 120.400 -0.799 0.000 2.097 401 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 401 K C 1.890 177.984 176.600 -0.842 0.000 1.050 401 K CA 1.060 56.806 56.287 -0.902 0.000 0.938 401 K CB -0.163 31.618 32.500 -1.199 0.000 0.718 401 K HN 0.224 nan 8.250 nan 0.000 0.442 402 M N 0.771 119.912 119.600 -0.764 0.000 2.374 402 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 402 M C 1.542 177.615 176.300 -0.378 0.000 1.067 402 M CA 1.357 56.358 55.300 -0.497 0.000 1.103 402 M CB -0.476 31.830 32.600 -0.489 0.000 1.402 402 M HN 0.061 nan 8.290 nan 0.000 0.444 403 K N -0.857 119.126 120.400 -0.694 0.000 2.166 403 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 403 K C 1.920 178.236 176.600 -0.473 0.000 1.052 403 K CA 0.758 56.500 56.287 -0.909 0.000 0.969 403 K CB 0.138 31.929 32.500 -1.183 0.000 0.761 403 K HN 0.238 nan 8.250 nan 0.000 0.459 404 M N -0.055 119.235 119.600 -0.516 0.000 2.476 404 M HA 0.084 4.564 4.480 -0.000 0.000 0.262 404 M C 0.309 176.252 176.300 -0.594 0.000 1.111 404 M CA 0.382 55.424 55.300 -0.429 0.000 1.127 404 M CB 0.721 33.086 32.600 -0.391 0.000 1.376 404 M HN 0.283 nan 8.290 nan 0.000 0.465 405 G N 0.349 108.546 108.800 -1.005 0.000 2.629 405 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 405 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 405 G C -1.368 172.951 174.900 -0.969 0.000 1.232 405 G CA -1.086 43.108 45.100 -1.509 0.000 0.803 405 G HN 0.090 nan 8.290 nan 0.000 0.638 406 V N 0.669 120.091 119.914 -0.820 0.000 3.130 406 V HA 0.932 5.052 4.120 -0.000 0.000 0.310 406 V C 0.345 176.300 176.094 -0.231 0.000 1.158 406 V CA 0.009 61.973 62.300 -0.560 0.000 1.029 406 V CB 2.421 33.764 31.823 -0.800 0.000 1.057 406 V HN 1.408 nan 8.190 nan 0.000 0.436 407 S N 0.417 116.058 115.700 -0.099 0.000 2.740 407 S HA 0.416 4.886 4.470 -0.000 0.000 0.300 407 S C 0.554 175.235 174.600 0.135 0.000 1.147 407 S CA -0.667 57.545 58.200 0.019 0.000 0.871 407 S CB 1.753 64.958 63.200 0.007 0.000 1.173 407 S HN 0.765 nan 8.310 nan 0.000 0.510 408 E N 1.766 122.048 120.200 0.138 0.000 2.086 408 E HA -0.160 4.190 4.350 -0.000 0.000 0.205 408 E C -0.947 175.845 176.600 0.320 0.000 1.027 408 E CA 1.754 58.277 56.400 0.206 0.000 0.830 408 E CB -1.554 28.246 29.700 0.167 0.000 0.751 408 E HN 0.431 nan 8.360 nan 0.000 0.456 409 P HA -0.142 nan 4.420 nan 0.000 0.236 409 P C 1.353 178.774 177.300 0.201 0.000 1.172 409 P CA 0.524 63.725 63.100 0.170 0.000 0.759 409 P CB -0.323 31.448 31.700 0.118 0.000 0.843 410 F N 2.507 122.537 119.950 0.134 0.000 2.087 410 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 410 F C 2.390 178.284 175.800 0.156 0.000 1.100 410 F CA 1.581 59.652 58.000 0.120 0.000 1.226 410 F CB -1.508 37.546 39.000 0.089 0.000 0.983 410 F HN -0.002 nan 8.300 nan 0.000 0.479 411 Y N -0.154 120.095 120.300 -0.085 0.000 2.274 411 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 411 Y C 2.017 177.919 175.900 0.004 0.000 1.145 411 Y CA 1.513 59.485 58.100 -0.213 0.000 1.203 411 Y CB -1.347 37.001 38.460 -0.187 0.000 0.984 411 Y HN 0.240 nan 8.280 nan 0.000 0.533 412 E N 0.938 120.786 120.200 -0.586 0.000 2.208 412 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 412 E C 1.950 178.552 176.600 0.002 0.000 0.988 412 E CA 0.885 57.117 56.400 -0.280 0.000 0.828 412 E CB -0.042 29.452 29.700 -0.343 0.000 0.763 412 E HN 0.572 nan 8.360 nan 0.000 0.478 413 K N 0.591 120.973 120.400 -0.030 0.000 2.062 413 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 413 K C 2.210 178.412 176.600 -0.665 0.000 1.051 413 K CA 0.775 56.879 56.287 -0.305 0.000 0.941 413 K CB -0.126 32.419 32.500 0.075 0.000 0.719 413 K HN 0.012 nan 8.250 nan 0.000 0.440 414 V N 2.042 121.759 119.914 -0.328 0.000 2.469 414 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 414 V C 2.247 178.297 176.094 -0.073 0.000 1.064 414 V CA 1.323 63.554 62.300 -0.115 0.000 1.066 414 V CB -0.404 31.319 31.823 -0.168 0.000 0.667 414 V HN 0.223 nan 8.190 nan 0.000 0.461 415 L N 0.544 121.741 121.223 -0.044 0.000 2.044 415 L HA -0.092 4.247 4.340 -0.000 0.000 0.205 415 L C 2.174 178.957 176.870 -0.145 0.000 1.075 415 L CA 2.171 56.931 54.840 -0.134 0.000 0.747 415 L CB -0.764 41.143 42.059 -0.254 0.000 0.903 415 L HN 0.501 nan 8.230 nan 0.000 0.435 416 F N -1.479 118.410 119.950 -0.101 0.000 2.661 416 F HA 0.163 4.690 4.527 -0.000 0.000 0.298 416 F C 1.890 177.623 175.800 -0.112 0.000 1.137 416 F CA 0.629 58.565 58.000 -0.108 0.000 1.454 416 F CB -0.666 38.273 39.000 -0.102 0.000 1.103 416 F HN -0.054 nan 8.300 nan 0.000 0.577 417 K N 0.302 120.380 120.400 -0.537 0.000 2.323 417 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 417 K C 1.942 178.488 176.600 -0.089 0.000 1.043 417 K CA 0.656 56.722 56.287 -0.368 0.000 0.997 417 K CB -0.227 31.869 32.500 -0.673 0.000 0.807 417 K HN 0.290 nan 8.250 nan 0.000 0.497 418 M N -0.297 119.092 119.600 -0.351 0.000 2.086 418 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 418 M C 1.011 176.877 176.300 -0.723 0.000 1.067 418 M CA 1.177 55.952 55.300 -0.875 0.000 1.116 418 M CB -0.146 31.884 32.600 -0.949 0.000 1.348 418 M HN 0.107 nan 8.290 nan 0.000 0.407 419 M N -0.539 118.927 119.600 -0.222 0.000 1.738 419 M HA 0.226 4.706 4.480 -0.000 0.000 0.184 419 M C 0.555 176.900 176.300 0.074 0.000 1.265 419 M CA 0.388 55.759 55.300 0.119 0.000 0.834 419 M CB -0.191 32.499 32.600 0.149 0.000 1.163 419 M HN 0.159 nan 8.290 nan 0.000 0.436 420 G N 1.331 110.215 108.800 0.139 0.000 2.954 420 G HA2 0.657 4.617 3.960 -0.000 0.000 0.290 420 G HA3 0.657 4.617 3.960 -0.000 0.000 0.290 420 G C -0.853 174.086 174.900 0.065 0.000 1.574 420 G CA -0.381 44.778 45.100 0.098 0.000 1.088 420 G HN 0.672 nan 8.290 nan 0.000 0.557 421 I N -1.320 119.290 120.570 0.066 0.000 3.289 421 I HA 0.368 4.538 4.170 -0.000 0.000 0.319 421 I C 0.690 176.868 176.117 0.102 0.000 1.340 421 I CA -0.988 60.414 61.300 0.171 0.000 0.903 421 I CB 0.999 39.105 38.000 0.176 0.000 1.291 421 I HN 0.039 nan 8.210 nan 0.000 0.496 422 T N -0.076 114.508 114.554 0.051 0.000 2.985 422 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 422 T C 1.675 176.196 174.700 -0.299 0.000 1.076 422 T CA 1.145 62.942 62.100 -0.505 0.000 1.135 422 T CB -0.253 67.764 68.868 -1.417 0.000 0.890 422 T HN 0.371 nan 8.240 nan 0.000 0.480 423 R N 0.289 120.749 120.500 -0.068 0.000 2.080 423 R HA -0.006 4.334 4.340 -0.000 0.000 0.236 423 R C 0.461 176.748 176.300 -0.021 0.000 1.137 423 R CA 0.905 57.007 56.100 0.004 0.000 0.943 423 R CB -0.287 30.069 30.300 0.093 0.000 0.846 423 R HN 0.232 nan 8.270 nan 0.000 0.431 424 L N 1.314 122.535 121.223 -0.003 0.000 2.277 424 L HA 0.170 4.510 4.340 -0.000 0.000 0.284 424 L C -0.188 176.661 176.870 -0.035 0.000 1.028 424 L CA 0.392 55.223 54.840 -0.015 0.000 0.835 424 L CB 1.497 43.559 42.059 0.005 0.000 1.215 424 L HN 0.136 nan 8.230 nan 0.000 0.425 425 K N 1.754 122.122 120.400 -0.054 0.000 1.017 425 K HA -0.037 4.283 4.320 -0.000 0.000 0.067 425 K C 0.294 176.848 176.600 -0.076 0.000 2.385 425 K CA 0.504 56.746 56.287 -0.074 0.000 0.960 425 K CB -0.234 32.202 32.500 -0.106 0.000 2.650 425 K HN 0.480 nan 8.250 nan 0.000 0.312 426 E N 1.679 121.835 120.200 -0.073 0.000 2.416 426 E HA -0.238 4.112 4.350 -0.000 0.000 0.249 426 E C -0.711 175.836 176.600 -0.089 0.000 1.124 426 E CA 1.709 58.068 56.400 -0.067 0.000 0.732 426 E CB -1.168 28.502 29.700 -0.050 0.000 1.286 426 E HN 0.477 nan 8.360 nan 0.000 0.394 427 E N 0.000 120.121 120.200 -0.131 0.000 2.725 427 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 427 E CA 0.000 56.302 56.400 -0.164 0.000 0.976 427 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 427 E HN 0.000 nan 8.360 nan 0.000 0.440