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 3kpg_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 YEKVLFKM 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 0.000 176.459 176.300 0.265 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 A N 2.600 125.725 122.820 0.509 0.000 2.454 2 A HA 0.692 5.014 4.320 0.003 0.000 0.302 2 A C -1.792 176.043 177.584 0.418 0.000 1.079 2 A CA -0.560 51.728 52.037 0.418 0.000 0.731 2 A CB 1.467 20.695 19.000 0.381 0.000 1.299 2 A HN 0.931 nan 8.150 nan 0.000 0.413 3 H N 1.584 120.803 119.070 0.249 0.000 2.581 3 H HA 0.549 5.107 4.556 0.003 0.000 0.308 3 H C -1.443 174.022 175.328 0.228 0.000 1.040 3 H CA -0.491 55.686 56.048 0.215 0.000 1.231 3 H CB 0.930 30.808 29.762 0.193 0.000 1.396 3 H HN 0.355 nan 8.280 nan 0.000 0.467 4 V N 7.005 126.988 119.914 0.115 0.000 2.350 4 V HA 0.135 4.257 4.120 0.003 0.000 0.276 4 V C 0.011 176.025 176.094 -0.133 0.000 1.028 4 V CA -0.676 61.629 62.300 0.008 0.000 0.860 4 V CB 1.221 33.055 31.823 0.017 0.000 0.990 4 V HN 0.479 nan 8.190 nan 0.000 0.453 5 V N 6.839 126.629 119.914 -0.206 0.000 2.427 5 V HA 0.484 4.606 4.120 0.003 0.000 0.286 5 V C -0.074 175.943 176.094 -0.129 0.000 1.034 5 V CA -0.395 61.786 62.300 -0.199 0.000 0.893 5 V CB 1.774 33.442 31.823 -0.258 0.000 0.982 5 V HN 0.681 nan 8.190 nan 0.000 0.452 6 I N 5.514 126.044 120.570 -0.067 0.000 2.330 6 I HA 0.364 4.536 4.170 0.003 0.000 0.289 6 I C -0.325 175.770 176.117 -0.035 0.000 1.001 6 I CA -0.222 61.050 61.300 -0.046 0.000 1.193 6 I CB 1.427 39.414 38.000 -0.022 0.000 1.345 6 I HN 0.362 nan 8.210 nan 0.000 0.461 7 L N 7.114 128.305 121.223 -0.052 0.000 2.259 7 L HA 0.644 4.986 4.340 0.003 0.000 0.288 7 L C 0.136 176.991 176.870 -0.025 0.000 1.051 7 L CA -0.050 54.760 54.840 -0.050 0.000 0.824 7 L CB 0.659 42.668 42.059 -0.083 0.000 1.206 7 L HN 0.897 nan 8.230 nan 0.000 0.429 8 G N 3.423 112.221 108.800 -0.004 0.000 3.444 8 G HA2 0.009 3.971 3.960 0.003 0.000 0.685 8 G HA3 0.009 3.971 3.960 0.003 0.000 0.685 8 G C -0.441 174.482 174.900 0.038 0.000 1.145 8 G CA -0.330 44.772 45.100 0.002 0.000 0.973 8 G HN 0.954 nan 8.290 nan 0.000 0.525 9 A N 1.876 124.734 122.820 0.063 0.000 3.175 9 A HA 0.827 5.149 4.320 0.003 0.000 0.289 9 A C 1.174 178.835 177.584 0.129 0.000 1.429 9 A CA 1.050 53.147 52.037 0.099 0.000 1.155 9 A CB -0.082 18.995 19.000 0.128 0.000 1.169 9 A HN 2.064 nan 8.150 nan 0.000 0.574 10 G N -0.571 108.300 108.800 0.117 0.000 3.039 10 G HA2 0.392 4.353 3.960 0.003 0.000 0.159 10 G HA3 0.392 4.353 3.960 0.003 0.000 0.159 10 G C 0.895 175.971 174.900 0.295 0.000 1.284 10 G CA 0.563 45.730 45.100 0.112 0.000 0.996 10 G HN 0.180 nan 8.290 nan 0.000 0.592 11 T N 0.230 114.898 114.554 0.190 0.000 2.759 11 T HA -0.056 4.296 4.350 0.003 0.000 0.269 11 T C 2.251 177.104 174.700 0.255 0.000 1.042 11 T CA 2.002 64.263 62.100 0.269 0.000 1.140 11 T CB -0.396 68.494 68.868 0.035 0.000 0.864 11 T HN 0.532 nan 8.240 nan 0.000 0.455 12 G N 0.397 109.282 108.800 0.143 0.000 2.441 12 G HA2 0.185 4.147 3.960 0.003 0.000 0.212 12 G HA3 0.185 4.147 3.960 0.003 0.000 0.212 12 G C 1.715 176.675 174.900 0.100 0.000 1.164 12 G CA 0.640 45.806 45.100 0.109 0.000 0.811 12 G HN 0.528 nan 8.290 nan 0.000 0.535 13 G N 0.589 109.443 108.800 0.091 0.000 2.408 13 G HA2 -0.133 3.829 3.960 0.003 0.000 0.217 13 G HA3 -0.133 3.829 3.960 0.003 0.000 0.217 13 G C 1.827 176.753 174.900 0.042 0.000 1.150 13 G CA 0.806 45.941 45.100 0.059 0.000 0.776 13 G HN 0.232 nan 8.290 nan 0.000 0.542 14 M N 0.820 120.470 119.600 0.083 0.000 2.059 14 M HA -0.033 4.449 4.480 0.003 0.000 0.259 14 M C -0.023 176.269 176.300 -0.014 0.000 1.072 14 M CA 1.573 56.870 55.300 -0.005 0.000 1.117 14 M CB -1.535 31.073 32.600 0.014 0.000 1.320 14 M HN 0.062 nan 8.290 nan 0.000 0.408 15 P HA -0.096 nan 4.420 nan 0.000 0.216 15 P C 1.171 178.522 177.300 0.084 0.000 1.150 15 P CA 1.984 65.154 63.100 0.116 0.000 0.837 15 P CB -0.303 31.454 31.700 0.096 0.000 0.786 16 A N -0.003 122.844 122.820 0.044 0.000 1.940 16 A HA -0.165 4.157 4.320 0.003 0.000 0.219 16 A C 2.326 179.900 177.584 -0.018 0.000 1.176 16 A CA 2.238 54.285 52.037 0.016 0.000 0.631 16 A CB -1.586 17.421 19.000 0.011 0.000 0.814 16 A HN 0.214 nan 8.150 nan 0.000 0.446 17 A N -1.203 121.573 122.820 -0.073 0.000 1.858 17 A HA -0.053 4.269 4.320 0.003 0.000 0.216 17 A C 2.092 179.602 177.584 -0.123 0.000 1.190 17 A CA 1.622 53.575 52.037 -0.140 0.000 0.617 17 A CB -0.847 17.997 19.000 -0.260 0.000 0.827 17 A HN 0.548 nan 8.150 nan 0.000 0.443 18 Y N 0.355 120.635 120.300 -0.035 0.000 2.145 18 Y HA -0.166 4.386 4.550 0.003 0.000 0.286 18 Y C 2.501 178.377 175.900 -0.041 0.000 1.145 18 Y CA 1.633 59.704 58.100 -0.049 0.000 1.148 18 Y CB -0.622 37.791 38.460 -0.079 0.000 0.981 18 Y HN 0.445 nan 8.280 nan 0.000 0.507 19 E N -0.928 119.350 120.200 0.130 0.000 2.106 19 E HA -0.241 4.111 4.350 0.003 0.000 0.192 19 E C 2.088 178.701 176.600 0.020 0.000 0.984 19 E CA 1.334 57.771 56.400 0.062 0.000 0.806 19 E CB -0.270 29.462 29.700 0.053 0.000 0.750 19 E HN 0.345 nan 8.360 nan 0.000 0.458 20 M N 1.305 120.905 119.600 0.000 0.000 2.086 20 M HA -0.155 4.327 4.480 0.003 0.000 0.261 20 M C 2.042 178.333 176.300 -0.014 0.000 1.067 20 M CA 1.633 56.913 55.300 -0.035 0.000 1.116 20 M CB 0.002 32.572 32.600 -0.050 0.000 1.348 20 M HN -0.214 nan 8.290 nan 0.000 0.407 21 K N 0.100 120.508 120.400 0.013 0.000 2.057 21 K HA -0.182 4.140 4.320 0.003 0.000 0.207 21 K C 1.927 178.545 176.600 0.030 0.000 1.049 21 K CA 1.965 58.270 56.287 0.029 0.000 0.931 21 K CB -0.500 32.020 32.500 0.033 0.000 0.714 21 K HN 0.429 nan 8.250 nan 0.000 0.440 22 E N -0.139 120.081 120.200 0.033 0.000 2.085 22 E HA -0.134 4.218 4.350 0.003 0.000 0.194 22 E C 1.630 178.235 176.600 0.008 0.000 0.994 22 E CA 1.737 58.149 56.400 0.021 0.000 0.801 22 E CB -0.414 29.298 29.700 0.020 0.000 0.743 22 E HN 0.351 nan 8.360 nan 0.000 0.453 23 A N -0.471 122.346 122.820 -0.004 0.000 1.970 23 A HA -0.020 4.302 4.320 0.003 0.000 0.216 23 A C 1.956 179.524 177.584 -0.026 0.000 1.170 23 A CA 0.981 53.003 52.037 -0.026 0.000 0.645 23 A CB -0.258 18.710 19.000 -0.054 0.000 0.816 23 A HN 0.306 nan 8.150 nan 0.000 0.447 24 L N -1.660 119.558 121.223 -0.009 0.000 2.168 24 L HA 0.317 4.659 4.340 0.003 0.000 0.203 24 L C 1.551 178.496 176.870 0.124 0.000 1.078 24 L CA 1.381 56.245 54.840 0.040 0.000 0.780 24 L CB -1.292 40.778 42.059 0.018 0.000 0.939 24 L HN 0.673 nan 8.230 nan 0.000 0.451 25 G N -0.991 107.855 108.800 0.078 0.000 2.681 25 G HA2 -0.282 3.680 3.960 0.003 0.000 0.220 25 G HA3 -0.282 3.680 3.960 0.003 0.000 0.220 25 G C 0.739 175.676 174.900 0.061 0.000 1.353 25 G CA 0.250 45.386 45.100 0.059 0.000 0.872 25 G HN 0.361 nan 8.290 nan 0.000 0.557 26 S N -0.571 115.145 115.700 0.026 0.000 2.515 26 S HA 0.173 4.645 4.470 0.003 0.000 0.231 26 S C 2.406 176.997 174.600 -0.015 0.000 0.987 26 S CA 1.565 59.771 58.200 0.010 0.000 0.936 26 S CB -0.107 63.090 63.200 -0.004 0.000 0.766 26 S HN 2.077 nan 8.310 nan 0.000 0.528 27 G N 0.563 109.333 108.800 -0.049 0.000 2.443 27 G HA2 0.069 4.031 3.960 0.003 0.000 0.219 27 G HA3 0.069 4.031 3.960 0.003 0.000 0.219 27 G C 0.348 175.022 174.900 -0.376 0.000 1.131 27 G CA 0.350 45.321 45.100 -0.215 0.000 0.775 27 G HN 0.640 nan 8.290 nan 0.000 0.547 28 H N -1.904 117.194 119.070 0.047 0.000 2.797 28 H HA 0.601 5.158 4.556 0.002 0.000 0.362 28 H C -0.872 174.519 175.328 0.105 0.000 1.183 28 H CA -0.823 55.271 56.048 0.077 0.000 1.197 28 H CB 1.865 31.669 29.762 0.070 0.000 1.835 28 H HN 0.088 nan 8.280 nan 0.000 0.567 29 E N 1.318 121.701 120.200 0.305 0.000 2.133 29 E HA 0.427 4.779 4.350 0.003 0.000 0.274 29 E C -1.409 175.423 176.600 0.386 0.000 0.930 29 E CA -0.663 55.923 56.400 0.310 0.000 0.770 29 E CB 1.027 30.863 29.700 0.228 0.000 1.104 29 E HN 0.256 nan 8.360 nan 0.000 0.403 30 V N 4.213 124.311 119.914 0.306 0.000 2.417 30 V HA 0.370 4.492 4.120 0.003 0.000 0.291 30 V C -0.326 175.940 176.094 0.287 0.000 1.024 30 V CA -0.516 61.922 62.300 0.229 0.000 0.861 30 V CB 1.863 33.748 31.823 0.102 0.000 0.985 30 V HN 0.735 nan 8.190 nan 0.000 0.436 31 T N 6.087 120.796 114.554 0.257 0.000 2.812 31 T HA 0.573 4.925 4.350 0.003 0.000 0.282 31 T C -0.784 173.999 174.700 0.137 0.000 0.990 31 T CA -0.347 61.912 62.100 0.265 0.000 0.960 31 T CB 1.569 70.653 68.868 0.360 0.000 0.948 31 T HN 0.403 nan 8.240 nan 0.000 0.438 32 L N 4.858 126.184 121.223 0.171 0.000 2.282 32 L HA 0.675 5.017 4.340 0.003 0.000 0.288 32 L C -1.205 175.764 176.870 0.165 0.000 1.033 32 L CA -0.448 54.494 54.840 0.171 0.000 0.807 32 L CB 0.414 42.604 42.059 0.218 0.000 1.209 32 L HN 0.626 nan 8.230 nan 0.000 0.423 33 I N 4.240 124.847 120.570 0.062 0.000 2.436 33 I HA 0.532 4.704 4.170 0.003 0.000 0.289 33 I C -0.288 175.821 176.117 -0.013 0.000 1.010 33 I CA -0.353 60.921 61.300 -0.044 0.000 1.098 33 I CB 1.821 39.787 38.000 -0.057 0.000 1.266 33 I HN 0.612 nan 8.210 nan 0.000 0.434 34 S N 2.947 118.615 115.700 -0.054 0.000 2.556 34 S HA 0.628 5.100 4.470 0.003 0.000 0.271 34 S C 0.580 175.145 174.600 -0.058 0.000 1.135 34 S CA -0.025 58.176 58.200 0.001 0.000 0.858 34 S CB 1.938 65.223 63.200 0.143 0.000 1.114 34 S HN 0.712 nan 8.310 nan 0.000 0.468 35 A N 3.093 125.874 122.820 -0.064 0.000 1.972 35 A HA 0.119 4.441 4.320 0.003 0.000 0.219 35 A C 0.600 178.137 177.584 -0.077 0.000 1.169 35 A CA 1.073 53.065 52.037 -0.075 0.000 0.635 35 A CB -0.664 18.289 19.000 -0.078 0.000 0.810 35 A HN 0.809 nan 8.150 nan 0.000 0.446 36 N N -0.658 117.975 118.700 -0.111 0.000 2.362 36 N HA 0.377 5.119 4.740 0.003 0.000 0.299 36 N C -0.678 174.834 175.510 0.003 0.000 1.170 36 N CA -0.069 52.883 53.050 -0.162 0.000 0.825 36 N CB 1.190 39.328 38.487 -0.582 0.000 1.299 36 N HN 0.238 nan 8.380 nan 0.000 0.502 37 D N -0.322 120.158 120.400 0.134 0.000 2.328 37 D HA -0.033 4.609 4.640 0.003 0.000 0.226 37 D C -0.569 175.919 176.300 0.313 0.000 1.066 37 D CA 0.260 54.475 54.000 0.358 0.000 0.861 37 D CB -0.282 40.716 40.800 0.330 0.000 0.912 37 D HN 0.564 nan 8.370 nan 0.000 0.521 38 Y N -2.187 118.175 120.300 0.103 0.000 2.545 38 Y HA 0.602 5.154 4.550 0.003 0.000 0.348 38 Y C -1.266 174.579 175.900 -0.093 0.000 1.002 38 Y CA -2.397 55.695 58.100 -0.014 0.000 1.039 38 Y CB 0.840 39.297 38.460 -0.005 0.000 1.271 38 Y HN -0.180 nan 8.280 nan 0.000 0.467 39 F N 3.987 123.726 119.950 -0.352 0.000 2.379 39 F HA 0.524 5.054 4.527 0.004 0.000 0.332 39 F C -0.569 175.121 175.800 -0.183 0.000 1.096 39 F CA -0.354 57.397 58.000 -0.416 0.000 1.105 39 F CB 1.304 39.864 39.000 -0.734 0.000 1.189 39 F HN 0.746 nan 8.300 nan 0.000 0.515 40 Q N 5.100 124.330 119.800 -0.950 0.000 2.372 40 Q HA 0.349 4.691 4.340 0.003 0.000 0.273 40 Q C -1.848 173.714 176.000 -0.731 0.000 1.078 40 Q CA -0.919 54.578 55.803 -0.509 0.000 0.806 40 Q CB 2.152 30.804 28.738 -0.143 0.000 1.332 40 Q HN 0.709 nan 8.270 nan 0.000 0.435 41 F N 3.768 123.539 119.950 -0.299 0.000 2.462 41 F HA 0.191 4.720 4.527 0.003 0.000 0.354 41 F C 0.666 176.388 175.800 -0.129 0.000 1.192 41 F CA -0.368 57.550 58.000 -0.136 0.000 1.173 41 F CB 0.580 39.637 39.000 0.096 0.000 1.402 41 F HN 0.608 nan 8.300 nan 0.000 0.595 42 V N 7.040 126.646 119.914 -0.513 0.000 2.324 42 V HA -0.245 3.877 4.120 0.003 0.000 0.250 42 V C -0.623 175.288 176.094 -0.305 0.000 1.060 42 V CA 2.002 64.090 62.300 -0.353 0.000 1.042 42 V CB -1.435 30.198 31.823 -0.318 0.000 0.650 42 V HN 0.563 nan 8.190 nan 0.000 0.450 43 P HA -0.049 nan 4.420 nan 0.000 0.228 43 P C 1.523 178.795 177.300 -0.048 0.000 1.151 43 P CA 1.168 64.112 63.100 -0.261 0.000 0.770 43 P CB -0.053 31.436 31.700 -0.351 0.000 0.786 44 S N -1.249 114.474 115.700 0.037 0.000 2.558 44 S HA 0.033 4.505 4.470 0.003 0.000 0.217 44 S C 1.608 176.307 174.600 0.166 0.000 0.975 44 S CA 0.057 58.341 58.200 0.139 0.000 0.912 44 S CB -0.628 62.724 63.200 0.253 0.000 0.776 44 S HN 0.183 nan 8.310 nan 0.000 0.526 45 N N 2.443 121.204 118.700 0.102 0.000 2.104 45 N HA -0.045 4.697 4.740 0.003 0.000 0.190 45 N C -1.145 174.454 175.510 0.149 0.000 1.024 45 N CA 1.297 54.409 53.050 0.104 0.000 0.853 45 N CB -1.533 36.979 38.487 0.042 0.000 1.008 45 N HN 0.284 nan 8.380 nan 0.000 0.424 46 P HA -0.114 nan 4.420 nan 0.000 0.216 46 P C 1.076 178.596 177.300 0.367 0.000 1.153 46 P CA 1.105 64.360 63.100 0.257 0.000 0.858 46 P CB -0.166 31.746 31.700 0.352 0.000 0.789 47 W N -0.708 120.655 121.300 0.105 0.000 2.363 47 W HA -0.105 4.558 4.660 0.004 0.000 0.296 47 W C 2.281 178.823 176.519 0.038 0.000 1.212 47 W CA 0.784 58.182 57.345 0.088 0.000 1.260 47 W CB -1.608 27.986 29.460 0.224 0.000 1.131 47 W HN -0.247 nan 8.180 nan 0.000 0.530 48 V N 0.165 120.241 119.914 0.269 0.000 2.407 48 V HA -0.207 3.915 4.120 0.003 0.000 0.248 48 V C 2.385 178.513 176.094 0.056 0.000 1.055 48 V CA 2.049 64.422 62.300 0.121 0.000 1.049 48 V CB -1.617 30.280 31.823 0.125 0.000 0.662 48 V HN 0.308 nan 8.190 nan 0.000 0.455 49 G N -1.228 107.656 108.800 0.140 0.000 2.509 49 G HA2 -0.134 3.828 3.960 0.003 0.000 0.218 49 G HA3 -0.134 3.828 3.960 0.003 0.000 0.218 49 G C 1.442 176.533 174.900 0.317 0.000 1.124 49 G CA 1.097 46.336 45.100 0.232 0.000 0.776 49 G HN 0.431 nan 8.290 nan 0.000 0.547 50 V N -0.613 119.310 119.914 0.015 0.000 3.528 50 V HA 0.488 4.610 4.120 0.003 0.000 0.294 50 V C 1.693 177.539 176.094 -0.414 0.000 1.404 50 V CA 1.250 63.358 62.300 -0.320 0.000 1.065 50 V CB 0.102 31.417 31.823 -0.846 0.000 0.904 50 V HN 0.801 nan 8.190 nan 0.000 0.435 51 G N -0.805 107.615 108.800 -0.633 0.000 2.157 51 G HA2 -0.259 3.703 3.960 0.003 0.000 0.239 51 G HA3 -0.259 3.703 3.960 0.003 0.000 0.239 51 G C 0.300 175.125 174.900 -0.124 0.000 0.982 51 G CA 0.309 44.840 45.100 -0.948 0.000 0.650 51 G HN 0.466 nan 8.290 nan 0.000 0.527 52 W N 0.747 121.923 121.300 -0.206 0.000 2.905 52 W HA 0.443 5.104 4.660 0.003 0.000 0.251 52 W C 1.304 177.914 176.519 0.152 0.000 1.305 52 W CA 0.278 57.577 57.345 -0.075 0.000 1.465 52 W CB 0.147 29.408 29.460 -0.332 0.000 1.122 52 W HN 0.176 nan 8.180 nan 0.000 0.659 53 K N 0.231 120.828 120.400 0.328 0.000 2.482 53 K HA 0.274 4.596 4.320 0.003 0.000 0.257 53 K C -0.274 176.402 176.600 0.128 0.000 0.969 53 K CA -0.757 55.691 56.287 0.268 0.000 0.842 53 K CB 2.834 35.539 32.500 0.341 0.000 1.359 53 K HN -0.376 nan 8.250 nan 0.000 0.441 54 E N 1.472 121.741 120.200 0.114 0.000 2.207 54 E HA 0.183 4.535 4.350 0.003 0.000 0.270 54 E C 0.521 177.170 176.600 0.082 0.000 0.927 54 E CA -0.386 56.060 56.400 0.077 0.000 0.799 54 E CB 2.200 31.942 29.700 0.069 0.000 1.172 54 E HN 0.560 nan 8.360 nan 0.000 0.404 55 R N 1.916 122.453 120.500 0.061 0.000 2.113 55 R HA -0.224 4.118 4.340 0.003 0.000 0.244 55 R C 0.434 176.765 176.300 0.052 0.000 1.142 55 R CA 2.540 58.666 56.100 0.043 0.000 0.953 55 R CB -0.063 30.235 30.300 -0.003 0.000 0.860 55 R HN 0.449 nan 8.270 nan 0.000 0.438 56 D N 0.221 120.652 120.400 0.052 0.000 2.309 56 D HA -0.121 4.521 4.640 0.003 0.000 0.212 56 D C 1.078 177.434 176.300 0.094 0.000 0.968 56 D CA 1.160 55.200 54.000 0.068 0.000 0.882 56 D CB -0.064 40.769 40.800 0.056 0.000 0.918 56 D HN 0.350 nan 8.370 nan 0.000 0.503 57 D N 0.083 120.541 120.400 0.096 0.000 2.194 57 D HA 0.002 4.644 4.640 0.003 0.000 0.204 57 D C 1.964 178.342 176.300 0.130 0.000 0.964 57 D CA 0.604 54.664 54.000 0.100 0.000 0.846 57 D CB 0.153 41.012 40.800 0.100 0.000 0.962 57 D HN 0.451 nan 8.370 nan 0.000 0.490 58 I N -3.135 117.530 120.570 0.158 0.000 4.154 58 I HA 0.507 4.679 4.170 0.003 0.000 0.334 58 I C 0.079 176.348 176.117 0.253 0.000 1.371 58 I CA -0.403 61.026 61.300 0.214 0.000 1.110 58 I CB 0.744 38.870 38.000 0.210 0.000 1.085 58 I HN -0.237 nan 8.210 nan 0.000 0.398 59 A N 1.646 124.603 122.820 0.229 0.000 2.475 59 A HA 0.821 5.143 4.320 0.003 0.000 0.301 59 A C -1.085 176.676 177.584 0.295 0.000 1.059 59 A CA -0.467 51.693 52.037 0.205 0.000 0.710 59 A CB 1.286 20.328 19.000 0.071 0.000 1.288 59 A HN 0.442 nan 8.150 nan 0.000 0.408 60 F N -0.433 119.673 119.950 0.259 0.000 2.645 60 F HA 0.838 5.367 4.527 0.003 0.000 0.310 60 F C -3.296 172.683 175.800 0.298 0.000 1.102 60 F CA -2.852 55.278 58.000 0.217 0.000 0.952 60 F CB 1.126 40.211 39.000 0.141 0.000 1.326 60 F HN 0.263 nan 8.300 nan 0.000 0.456 61 P HA 0.337 nan 4.420 nan 0.000 0.271 61 P C 0.346 177.941 177.300 0.491 0.000 1.216 61 P CA -0.032 63.302 63.100 0.390 0.000 0.771 61 P CB 1.198 33.094 31.700 0.327 0.000 0.864 62 I N 1.870 122.552 120.570 0.187 0.000 2.585 62 I HA -0.072 4.100 4.170 0.003 0.000 0.254 62 I C 2.587 178.672 176.117 -0.053 0.000 1.129 62 I CA 0.511 61.814 61.300 0.004 0.000 1.455 62 I CB -0.274 37.369 38.000 -0.595 0.000 1.111 62 I HN 0.368 nan 8.210 nan 0.000 0.433 63 R N 0.794 121.253 120.500 -0.070 0.000 2.143 63 R HA -0.353 3.989 4.340 0.003 0.000 0.239 63 R C 2.495 178.815 176.300 0.034 0.000 1.126 63 R CA 2.691 58.823 56.100 0.053 0.000 0.927 63 R CB -0.658 29.786 30.300 0.240 0.000 0.860 63 R HN 0.381 nan 8.270 nan 0.000 0.433 64 H N -0.961 118.050 119.070 -0.098 0.000 2.390 64 H HA -0.186 4.372 4.556 0.004 0.000 0.298 64 H C 1.679 176.866 175.328 -0.235 0.000 1.106 64 H CA 2.438 58.348 56.048 -0.230 0.000 1.297 64 H CB -0.254 29.261 29.762 -0.410 0.000 1.375 64 H HN 0.412 nan 8.280 nan 0.000 0.509 65 Y N -0.502 119.814 120.300 0.027 0.000 2.263 65 Y HA -0.127 4.424 4.550 0.003 0.000 0.292 65 Y C 2.828 178.747 175.900 0.032 0.000 1.130 65 Y CA 1.219 59.326 58.100 0.010 0.000 1.179 65 Y CB -0.458 38.078 38.460 0.127 0.000 0.998 65 Y HN 0.293 nan 8.280 nan 0.000 0.532 66 V N -2.525 117.436 119.914 0.078 0.000 2.535 66 V HA -0.085 4.037 4.120 0.003 0.000 0.246 66 V C 1.700 177.760 176.094 -0.057 0.000 1.045 66 V CA 1.410 63.676 62.300 -0.057 0.000 1.058 66 V CB -0.540 31.146 31.823 -0.228 0.000 0.689 66 V HN 0.270 nan 8.190 nan 0.000 0.461 67 E N 1.583 121.737 120.200 -0.077 0.000 2.106 67 E HA -0.192 4.160 4.350 0.003 0.000 0.192 67 E C 2.353 178.874 176.600 -0.131 0.000 0.984 67 E CA 1.523 57.867 56.400 -0.092 0.000 0.806 67 E CB -0.239 29.429 29.700 -0.053 0.000 0.750 67 E HN 0.779 nan 8.360 nan 0.000 0.458 68 R N 0.723 121.099 120.500 -0.207 0.000 2.341 68 R HA -0.050 4.292 4.340 0.003 0.000 0.213 68 R C 1.430 177.671 176.300 -0.099 0.000 1.082 68 R CA 1.038 57.015 56.100 -0.206 0.000 1.017 68 R CB 0.010 30.098 30.300 -0.353 0.000 0.860 68 R HN -0.145 nan 8.270 nan 0.000 0.473 69 K N -0.271 120.101 120.400 -0.047 0.000 2.358 69 K HA 0.204 4.526 4.320 0.003 0.000 0.200 69 K C 0.494 177.080 176.600 -0.023 0.000 1.030 69 K CA 0.590 56.882 56.287 0.008 0.000 1.097 69 K CB 1.024 33.612 32.500 0.146 0.000 0.862 69 K HN 0.405 nan 8.250 nan 0.000 0.534 70 G N 0.784 109.538 108.800 -0.076 0.000 2.141 70 G HA2 -0.232 3.730 3.960 0.003 0.000 0.231 70 G HA3 -0.232 3.730 3.960 0.003 0.000 0.231 70 G C -0.056 174.728 174.900 -0.192 0.000 0.984 70 G CA 0.037 45.064 45.100 -0.122 0.000 0.660 70 G HN 0.216 nan 8.290 nan 0.000 0.525 71 I N 1.209 121.687 120.570 -0.153 0.000 2.353 71 I HA 0.385 4.557 4.170 0.003 0.000 0.293 71 I C 0.626 176.666 176.117 -0.128 0.000 0.992 71 I CA -1.084 60.140 61.300 -0.127 0.000 1.268 71 I CB 0.852 38.797 38.000 -0.090 0.000 1.387 71 I HN 0.099 nan 8.210 nan 0.000 0.478 72 H N 5.353 124.479 119.070 0.093 0.000 2.610 72 H HA 0.277 4.835 4.556 0.003 0.000 0.336 72 H C -0.950 174.495 175.328 0.195 0.000 1.087 72 H CA 0.065 56.185 56.048 0.120 0.000 1.405 72 H CB 0.795 30.618 29.762 0.102 0.000 1.460 72 H HN 0.388 nan 8.280 nan 0.000 0.538 73 F N 3.952 123.978 119.950 0.128 0.000 2.477 73 F HA 0.436 4.965 4.527 0.003 0.000 0.335 73 F C -1.271 174.573 175.800 0.074 0.000 1.130 73 F CA -1.184 56.861 58.000 0.075 0.000 0.948 73 F CB 0.642 39.671 39.000 0.049 0.000 1.154 73 F HN 0.421 nan 8.300 nan 0.000 0.439 74 I N 6.547 126.782 120.570 -0.559 0.000 2.359 74 I HA 0.351 4.523 4.170 0.003 0.000 0.284 74 I C 0.100 175.711 176.117 -0.845 0.000 1.018 74 I CA -0.842 60.145 61.300 -0.521 0.000 1.173 74 I CB 1.636 39.504 38.000 -0.221 0.000 1.326 74 I HN 0.787 nan 8.210 nan 0.000 0.462 75 A N 6.071 128.396 122.820 -0.825 0.000 3.063 75 A HA 0.344 4.666 4.320 0.003 0.000 0.263 75 A C 0.035 177.473 177.584 -0.243 0.000 1.736 75 A CA 0.092 51.797 52.037 -0.552 0.000 1.408 75 A CB -0.330 18.537 19.000 -0.222 0.000 1.108 75 A HN 0.730 nan 8.150 nan 0.000 0.621 76 Q N 0.223 119.888 119.800 -0.224 0.000 2.345 76 Q HA 0.490 4.832 4.340 0.003 0.000 0.275 76 Q C -0.463 175.478 176.000 -0.099 0.000 1.063 76 Q CA -0.260 55.468 55.803 -0.126 0.000 0.819 76 Q CB 1.951 30.623 28.738 -0.110 0.000 1.356 76 Q HN 0.430 nan 8.270 nan 0.000 0.418 77 S N 1.766 117.424 115.700 -0.069 0.000 2.548 77 S HA 0.695 5.167 4.470 0.003 0.000 0.277 77 S C -0.546 174.023 174.600 -0.052 0.000 1.315 77 S CA -0.017 58.148 58.200 -0.059 0.000 1.050 77 S CB 0.359 63.531 63.200 -0.047 0.000 0.918 77 S HN 0.681 nan 8.310 nan 0.000 0.497 78 A N 4.097 126.886 122.820 -0.051 0.000 2.409 78 A HA 0.439 4.761 4.320 0.003 0.000 0.262 78 A C 0.796 178.357 177.584 -0.038 0.000 1.113 78 A CA -0.359 51.652 52.037 -0.043 0.000 0.790 78 A CB 0.196 19.167 19.000 -0.048 0.000 1.046 78 A HN 0.931 nan 8.150 nan 0.000 0.496 79 E N 0.337 120.519 120.200 -0.030 0.000 2.399 79 E HA 0.076 4.428 4.350 0.003 0.000 0.205 79 E C 0.326 176.912 176.600 -0.023 0.000 0.906 79 E CA 0.525 56.909 56.400 -0.026 0.000 0.998 79 E CB 0.533 30.221 29.700 -0.021 0.000 1.002 79 E HN 0.791 nan 8.360 nan 0.000 0.501 80 Q N 0.402 120.190 119.800 -0.020 0.000 2.345 80 Q HA 0.490 4.832 4.340 0.003 0.000 0.275 80 Q C -1.536 174.456 176.000 -0.014 0.000 1.063 80 Q CA -0.411 55.382 55.803 -0.017 0.000 0.819 80 Q CB 1.881 30.612 28.738 -0.012 0.000 1.356 80 Q HN -0.008 nan 8.270 nan 0.000 0.418 81 I N 2.733 123.292 120.570 -0.017 0.000 2.439 81 I HA 0.242 4.414 4.170 0.003 0.000 0.285 81 I C -0.932 175.173 176.117 -0.020 0.000 1.021 81 I CA -0.714 60.580 61.300 -0.010 0.000 1.091 81 I CB 1.822 39.803 38.000 -0.033 0.000 1.242 81 I HN 0.494 nan 8.210 nan 0.000 0.439 82 D N 5.565 125.957 120.400 -0.014 0.000 2.443 82 D HA 0.374 5.016 4.640 0.003 0.000 0.221 82 D C 0.730 176.969 176.300 -0.101 0.000 1.097 82 D CA -0.233 53.738 54.000 -0.048 0.000 0.865 82 D CB 1.936 42.713 40.800 -0.038 0.000 1.034 82 D HN 0.652 nan 8.370 nan 0.000 0.511 83 A N 4.420 127.121 122.820 -0.198 0.000 2.067 83 A HA -0.077 4.245 4.320 0.003 0.000 0.217 83 A C 1.827 179.185 177.584 -0.377 0.000 1.156 83 A CA 0.748 52.520 52.037 -0.442 0.000 0.683 83 A CB -0.024 18.322 19.000 -1.089 0.000 0.808 83 A HN 0.527 nan 8.150 nan 0.000 0.455 84 E N 0.052 120.150 120.200 -0.170 0.000 2.028 84 E HA -0.044 4.308 4.350 0.003 0.000 0.190 84 E C 2.160 178.710 176.600 -0.082 0.000 0.984 84 E CA 1.311 57.682 56.400 -0.049 0.000 0.800 84 E CB -0.488 29.222 29.700 0.016 0.000 0.758 84 E HN 0.521 nan 8.360 nan 0.000 0.448 85 A N 0.435 123.200 122.820 -0.092 0.000 2.208 85 A HA -0.058 4.264 4.320 0.003 0.000 0.209 85 A C 0.550 178.017 177.584 -0.195 0.000 1.161 85 A CA 0.335 52.321 52.037 -0.084 0.000 0.782 85 A CB -0.227 18.749 19.000 -0.040 0.000 0.816 85 A HN 0.288 nan 8.150 nan 0.000 0.477 86 Q N -0.460 119.127 119.800 -0.356 0.000 2.468 86 Q HA -0.165 4.177 4.340 0.003 0.000 0.289 86 Q C -1.094 174.450 176.000 -0.761 0.000 1.299 86 Q CA 0.571 55.841 55.803 -0.888 0.000 0.838 86 Q CB -1.861 26.115 28.738 -1.270 0.000 1.195 86 Q HN 0.675 nan 8.270 nan 0.000 0.456 87 N N 0.611 119.174 118.700 -0.228 0.000 2.321 87 N HA 0.567 5.309 4.740 0.003 0.000 0.299 87 N C -0.507 175.037 175.510 0.057 0.000 1.048 87 N CA -0.480 52.541 53.050 -0.048 0.000 0.836 87 N CB 1.193 39.678 38.487 -0.003 0.000 1.269 87 N HN 0.155 nan 8.380 nan 0.000 0.486 88 I N 1.181 121.808 120.570 0.095 0.000 2.339 88 I HA 0.216 4.388 4.170 0.003 0.000 0.290 88 I C 0.133 176.269 176.117 0.030 0.000 0.994 88 I CA -0.420 60.918 61.300 0.063 0.000 1.191 88 I CB 1.330 39.364 38.000 0.057 0.000 1.343 88 I HN 0.190 nan 8.210 nan 0.000 0.458 89 T N 7.347 121.907 114.554 0.011 0.000 2.743 89 T HA 0.483 4.835 4.350 0.003 0.000 0.293 89 T C 0.226 174.920 174.700 -0.009 0.000 0.945 89 T CA -0.428 61.673 62.100 0.002 0.000 1.030 89 T CB 0.468 69.334 68.868 -0.002 0.000 0.912 89 T HN 0.270 nan 8.240 nan 0.000 0.483 90 L N 1.885 123.101 121.223 -0.012 0.000 2.468 90 L HA 0.443 4.785 4.340 0.003 0.000 0.254 90 L C 2.028 178.885 176.870 -0.023 0.000 1.171 90 L CA -0.893 53.933 54.840 -0.023 0.000 0.809 90 L CB 0.167 42.208 42.059 -0.029 0.000 1.155 90 L HN 0.700 nan 8.230 nan 0.000 0.473 91 A N 0.771 123.574 122.820 -0.028 0.000 1.940 91 A HA -0.226 4.096 4.320 0.003 0.000 0.219 91 A C 1.692 179.264 177.584 -0.019 0.000 1.176 91 A CA 1.951 53.973 52.037 -0.024 0.000 0.631 91 A CB -0.688 18.296 19.000 -0.026 0.000 0.814 91 A HN 0.958 nan 8.150 nan 0.000 0.446 92 D N -2.456 117.932 120.400 -0.021 0.000 2.347 92 D HA 0.236 4.878 4.640 0.003 0.000 0.215 92 D C 1.259 177.551 176.300 -0.013 0.000 0.976 92 D CA 1.384 55.374 54.000 -0.016 0.000 0.884 92 D CB -0.413 40.376 40.800 -0.018 0.000 0.915 92 D HN 0.858 nan 8.370 nan 0.000 0.526 93 G N -0.431 108.361 108.800 -0.013 0.000 2.238 93 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 93 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 93 G C 0.187 175.083 174.900 -0.007 0.000 0.996 93 G CA -0.143 44.952 45.100 -0.009 0.000 0.632 93 G HN 0.397 nan 8.290 nan 0.000 0.503 94 N N 1.260 119.955 118.700 -0.009 0.000 2.453 94 N HA 0.512 5.254 4.740 0.003 0.000 0.253 94 N C 0.468 175.979 175.510 0.002 0.000 1.252 94 N CA 1.138 54.186 53.050 -0.005 0.000 0.917 94 N CB 1.158 39.640 38.487 -0.009 0.000 1.117 94 N HN 0.591 nan 8.380 nan 0.000 0.442 95 T N -1.829 112.731 114.554 0.011 0.000 2.863 95 T HA 0.623 4.975 4.350 0.003 0.000 0.285 95 T C -0.879 173.850 174.700 0.049 0.000 1.009 95 T CA -0.735 61.380 62.100 0.026 0.000 0.989 95 T CB 0.762 69.645 68.868 0.026 0.000 1.004 95 T HN 0.030 nan 8.240 nan 0.000 0.455 96 V N 4.227 124.186 119.914 0.074 0.000 2.378 96 V HA 0.375 4.497 4.120 0.003 0.000 0.288 96 V C -0.142 176.055 176.094 0.172 0.000 1.016 96 V CA -0.905 61.471 62.300 0.127 0.000 0.840 96 V CB 0.821 32.717 31.823 0.123 0.000 0.994 96 V HN 1.105 nan 8.190 nan 0.000 0.431 97 H N 4.962 124.093 119.070 0.103 0.000 2.562 97 H HA 0.575 5.133 4.556 0.003 0.000 0.352 97 H C -0.826 174.608 175.328 0.177 0.000 1.125 97 H CA -0.110 55.967 56.048 0.048 0.000 1.379 97 H CB 0.890 30.652 29.762 -0.000 0.000 1.464 97 H HN 0.676 nan 8.280 nan 0.000 0.563 98 Y N 1.265 121.253 120.300 -0.520 0.000 2.553 98 Y HA 0.345 4.897 4.550 0.003 0.000 0.347 98 Y C -0.410 175.278 175.900 -0.354 0.000 1.019 98 Y CA -1.148 56.761 58.100 -0.318 0.000 1.032 98 Y CB 1.215 39.492 38.460 -0.304 0.000 1.284 98 Y HN 0.538 nan 8.280 nan 0.000 0.466 99 D N 0.621 121.074 120.400 0.089 0.000 2.323 99 D HA 0.046 4.688 4.640 0.003 0.000 0.218 99 D C -0.701 175.560 176.300 -0.066 0.000 0.973 99 D CA 1.291 55.300 54.000 0.015 0.000 0.890 99 D CB 0.424 41.322 40.800 0.164 0.000 1.011 99 D HN 0.490 nan 8.370 nan 0.000 0.499 100 Y N 0.076 120.509 120.300 0.222 0.000 2.442 100 Y HA 0.427 4.980 4.550 0.004 0.000 0.344 100 Y C -0.664 175.224 175.900 -0.020 0.000 0.976 100 Y CA -1.145 57.054 58.100 0.165 0.000 1.040 100 Y CB 2.235 40.736 38.460 0.068 0.000 1.228 100 Y HN -0.244 nan 8.280 nan 0.000 0.451 101 L N 4.915 126.117 121.223 -0.035 0.000 2.349 101 L HA 0.609 4.951 4.340 0.003 0.000 0.278 101 L C -1.227 175.607 176.870 -0.060 0.000 0.996 101 L CA -0.839 53.785 54.840 -0.360 0.000 0.825 101 L CB 1.478 42.951 42.059 -0.977 0.000 1.243 101 L HN 0.763 nan 8.230 nan 0.000 0.412 102 M N 6.304 125.872 119.600 -0.054 0.000 2.066 102 M HA 0.487 4.969 4.480 0.003 0.000 0.340 102 M C -1.287 175.005 176.300 -0.014 0.000 1.053 102 M CA -0.438 54.879 55.300 0.027 0.000 0.983 102 M CB 0.731 33.340 32.600 0.016 0.000 1.520 102 M HN 0.606 nan 8.290 nan 0.000 0.428 103 I N 4.689 125.263 120.570 0.007 0.000 2.352 103 I HA 0.279 4.451 4.170 0.003 0.000 0.290 103 I C 0.381 176.508 176.117 0.016 0.000 1.036 103 I CA -0.052 61.241 61.300 -0.012 0.000 1.336 103 I CB 1.309 39.302 38.000 -0.012 0.000 1.407 103 I HN 0.835 nan 8.210 nan 0.000 0.497 104 A N 3.778 126.599 122.820 0.002 0.000 3.176 104 A HA 0.241 4.563 4.320 0.003 0.000 0.265 104 A C 0.877 178.456 177.584 -0.008 0.000 0.936 104 A CA -0.362 51.682 52.037 0.013 0.000 1.033 104 A CB -0.381 18.633 19.000 0.023 0.000 1.158 104 A HN 0.735 nan 8.150 nan 0.000 0.485 105 T N -2.899 111.641 114.554 -0.023 0.000 3.129 105 T HA 0.428 4.780 4.350 0.003 0.000 0.251 105 T C 1.355 176.011 174.700 -0.073 0.000 1.117 105 T CA 0.889 62.959 62.100 -0.051 0.000 1.034 105 T CB -0.285 68.545 68.868 -0.063 0.000 0.968 105 T HN 1.941 nan 8.240 nan 0.000 0.526 106 G N 2.640 111.407 108.800 -0.055 0.000 2.575 106 G HA2 -0.168 3.793 3.960 0.003 0.000 0.267 106 G HA3 -0.168 3.793 3.960 0.003 0.000 0.267 106 G C -2.759 172.062 174.900 -0.133 0.000 1.264 106 G CA -0.283 44.761 45.100 -0.093 0.000 0.935 106 G HN 0.603 nan 8.290 nan 0.000 0.568 107 P HA 0.399 nan 4.420 nan 0.000 0.293 107 P C -1.074 176.054 177.300 -0.287 0.000 1.291 107 P CA -0.655 62.240 63.100 -0.342 0.000 0.867 107 P CB 1.815 32.948 31.700 -0.944 0.000 1.074 108 K N 3.795 124.073 120.400 -0.203 0.000 2.258 108 K HA 0.277 4.599 4.320 0.003 0.000 0.284 108 K C -0.356 176.175 176.600 -0.116 0.000 1.051 108 K CA -0.583 55.618 56.287 -0.142 0.000 0.923 108 K CB 0.184 32.611 32.500 -0.122 0.000 1.046 108 K HN 0.496 nan 8.250 nan 0.000 0.474 109 L N 4.120 125.263 121.223 -0.133 0.000 2.407 109 L HA 0.169 4.511 4.340 0.003 0.000 0.282 109 L C 0.620 177.248 176.870 -0.402 0.000 1.110 109 L CA -0.444 54.233 54.840 -0.272 0.000 0.863 109 L CB 0.854 42.695 42.059 -0.364 0.000 1.207 109 L HN 0.681 nan 8.230 nan 0.000 0.454 110 A N 3.562 126.211 122.820 -0.285 0.000 3.118 110 A HA 0.255 4.577 4.320 0.003 0.000 0.256 110 A C 0.925 178.413 177.584 -0.160 0.000 1.667 110 A CA -0.375 51.568 52.037 -0.158 0.000 1.338 110 A CB -0.747 18.219 19.000 -0.057 0.000 1.127 110 A HN 0.689 nan 8.150 nan 0.000 0.634 111 F N 1.052 121.022 119.950 0.033 0.000 2.307 111 F HA -0.193 4.336 4.527 0.003 0.000 0.301 111 F C 2.583 178.385 175.800 0.003 0.000 1.076 111 F CA 1.531 59.536 58.000 0.008 0.000 1.383 111 F CB -0.047 38.955 39.000 0.003 0.000 1.055 111 F HN 0.661 nan 8.300 nan 0.000 0.526 112 E N 0.384 120.678 120.200 0.157 0.000 2.265 112 E HA -0.220 4.132 4.350 0.003 0.000 0.196 112 E C 1.264 177.896 176.600 0.054 0.000 0.996 112 E CA 1.184 57.639 56.400 0.092 0.000 0.832 112 E CB -0.795 28.943 29.700 0.064 0.000 0.756 112 E HN 0.339 nan 8.360 nan 0.000 0.491 113 N N 0.762 119.486 118.700 0.040 0.000 2.205 113 N HA -0.062 4.679 4.740 0.003 0.000 0.186 113 N C 0.138 175.662 175.510 0.024 0.000 1.015 113 N CA 0.996 54.059 53.050 0.021 0.000 0.862 113 N CB 0.148 38.637 38.487 0.004 0.000 0.986 113 N HN 0.051 nan 8.380 nan 0.000 0.429 114 V N 2.230 122.170 119.914 0.043 0.000 2.340 114 V HA 0.283 4.405 4.120 0.003 0.000 0.277 114 V C -2.392 173.727 176.094 0.042 0.000 1.017 114 V CA -1.896 60.426 62.300 0.037 0.000 0.820 114 V CB 1.554 33.400 31.823 0.039 0.000 1.028 114 V HN -0.106 nan 8.190 nan 0.000 0.436 115 P HA 0.119 nan 4.420 nan 0.000 0.261 115 P C 1.152 178.456 177.300 0.006 0.000 1.173 115 P CA 1.738 64.844 63.100 0.009 0.000 0.760 115 P CB 0.497 32.188 31.700 -0.015 0.000 0.783 116 G N 2.564 111.366 108.800 0.004 0.000 2.176 116 G HA2 -0.311 3.651 3.960 0.003 0.000 0.253 116 G HA3 -0.311 3.651 3.960 0.003 0.000 0.253 116 G C 1.158 176.047 174.900 -0.018 0.000 0.979 116 G CA 0.548 45.644 45.100 -0.008 0.000 0.641 116 G HN 0.623 nan 8.290 nan 0.000 0.530 117 S N -0.243 115.460 115.700 0.006 0.000 2.501 117 S HA 0.155 4.627 4.470 0.003 0.000 0.220 117 S C 0.754 175.284 174.600 -0.116 0.000 0.997 117 S CA 0.889 59.092 58.200 0.005 0.000 0.919 117 S CB 0.162 63.423 63.200 0.102 0.000 0.778 117 S HN 0.572 nan 8.310 nan 0.000 0.523 118 D N 3.179 123.468 120.400 -0.185 0.000 2.493 118 D HA 0.061 4.703 4.640 0.003 0.000 0.240 118 D C -1.680 174.296 176.300 -0.540 0.000 1.142 118 D CA -1.189 52.468 54.000 -0.572 0.000 0.872 118 D CB 1.253 41.894 40.800 -0.266 0.000 1.173 118 D HN 0.061 nan 8.370 nan 0.000 0.467 119 P HA -0.135 nan 4.420 nan 0.000 0.219 119 P C 0.741 177.751 177.300 -0.483 0.000 1.146 119 P CA 1.158 63.881 63.100 -0.629 0.000 0.808 119 P CB 0.092 31.276 31.700 -0.859 0.000 0.779 120 H N -1.427 117.489 119.070 -0.257 0.000 2.548 120 H HA 0.163 4.721 4.556 0.003 0.000 0.265 120 H C 1.318 176.583 175.328 -0.105 0.000 0.969 120 H CA 0.660 56.628 56.048 -0.134 0.000 1.155 120 H CB 0.256 29.962 29.762 -0.094 0.000 1.394 120 H HN 0.345 nan 8.280 nan 0.000 0.570 121 E N 0.220 120.393 120.200 -0.045 0.000 2.415 121 E HA 0.191 4.543 4.350 0.003 0.000 0.197 121 E C 0.965 177.539 176.600 -0.044 0.000 1.007 121 E CA 0.111 56.490 56.400 -0.035 0.000 0.890 121 E CB 1.100 30.774 29.700 -0.044 0.000 0.891 121 E HN 0.351 nan 8.360 nan 0.000 0.496 122 G N 0.263 109.019 108.800 -0.074 0.000 2.500 122 G HA2 0.099 4.061 3.960 0.003 0.000 0.299 122 G HA3 0.099 4.061 3.960 0.003 0.000 0.299 122 G C -2.451 172.404 174.900 -0.076 0.000 1.242 122 G CA -0.696 44.369 45.100 -0.059 0.000 0.859 122 G HN -0.229 nan 8.290 nan 0.000 0.481 123 P HA 0.190 nan 4.420 nan 0.000 0.230 123 P C 0.495 177.724 177.300 -0.119 0.000 1.168 123 P CA 0.256 63.320 63.100 -0.059 0.000 0.793 123 P CB 0.277 31.953 31.700 -0.040 0.000 0.851 124 V N 2.416 122.249 119.914 -0.136 0.000 2.415 124 V HA 0.070 4.191 4.120 0.003 0.000 0.267 124 V C 0.703 176.670 176.094 -0.211 0.000 1.042 124 V CA 0.112 62.307 62.300 -0.175 0.000 1.000 124 V CB 0.039 31.790 31.823 -0.119 0.000 1.015 124 V HN 0.073 nan 8.190 nan 0.000 0.478 125 Q N 2.393 122.048 119.800 -0.241 0.000 2.364 125 Q HA 0.658 5.000 4.340 0.003 0.000 0.204 125 Q C 0.002 175.884 176.000 -0.197 0.000 1.002 125 Q CA -0.400 55.263 55.803 -0.233 0.000 1.012 125 Q CB 1.721 30.373 28.738 -0.144 0.000 1.188 125 Q HN 0.724 nan 8.270 nan 0.000 0.522 126 S N -0.366 115.227 115.700 -0.178 0.000 2.546 126 S HA 0.532 5.004 4.470 0.003 0.000 0.274 126 S C -0.677 173.905 174.600 -0.029 0.000 1.121 126 S CA -0.623 57.538 58.200 -0.066 0.000 0.887 126 S CB 0.546 63.759 63.200 0.022 0.000 1.094 126 S HN 0.454 nan 8.310 nan 0.000 0.474 127 I N 1.230 121.764 120.570 -0.060 0.000 3.833 127 I HA 0.442 4.614 4.170 0.003 0.000 0.328 127 I C 0.889 177.026 176.117 0.033 0.000 1.554 127 I CA -0.337 60.927 61.300 -0.061 0.000 1.116 127 I CB -0.528 37.305 38.000 -0.277 0.000 1.182 127 I HN 0.488 nan 8.210 nan 0.000 0.459 128 C N 0.522 119.893 119.300 0.119 0.000 2.464 128 C HA 0.199 4.661 4.460 0.003 0.000 0.278 128 C C 1.522 176.533 174.990 0.035 0.000 1.375 128 C CA 1.092 60.171 59.018 0.101 0.000 1.761 128 C CB -1.078 26.760 27.740 0.163 0.000 1.944 128 C HN 0.738 nan 8.230 nan 0.000 0.509 129 T N -3.812 110.770 114.554 0.047 0.000 2.901 129 T HA 0.432 4.784 4.350 0.003 0.000 0.293 129 T C 0.559 175.263 174.700 0.007 0.000 1.084 129 T CA -0.342 61.732 62.100 -0.043 0.000 1.008 129 T CB 1.585 70.344 68.868 -0.181 0.000 1.170 129 T HN -0.177 nan 8.240 nan 0.000 0.509 130 V N 0.819 120.746 119.914 0.022 0.000 2.515 130 V HA -0.077 4.045 4.120 0.003 0.000 0.250 130 V C 1.942 178.077 176.094 0.069 0.000 1.058 130 V CA 2.201 64.538 62.300 0.062 0.000 1.064 130 V CB -0.895 30.975 31.823 0.078 0.000 0.675 130 V HN 0.944 nan 8.190 nan 0.000 0.461 131 D N -0.651 119.775 120.400 0.043 0.000 2.104 131 D HA -0.180 4.462 4.640 0.003 0.000 0.194 131 D C 1.979 178.353 176.300 0.124 0.000 0.994 131 D CA 2.043 56.075 54.000 0.055 0.000 0.830 131 D CB -0.330 40.471 40.800 0.002 0.000 0.959 131 D HN 0.704 nan 8.370 nan 0.000 0.452 132 H N -0.350 118.763 119.070 0.071 0.000 2.395 132 H HA 0.114 4.672 4.556 0.003 0.000 0.299 132 H C 2.018 177.367 175.328 0.036 0.000 1.070 132 H CA 0.702 56.770 56.048 0.034 0.000 1.356 132 H CB 0.250 30.037 29.762 0.042 0.000 1.401 132 H HN 0.090 nan 8.280 nan 0.000 0.524 133 A N 1.250 124.173 122.820 0.171 0.000 1.902 133 A HA -0.192 4.130 4.320 0.003 0.000 0.217 133 A C 2.076 179.768 177.584 0.180 0.000 1.181 133 A CA 1.558 53.673 52.037 0.131 0.000 0.623 133 A CB -0.296 18.765 19.000 0.102 0.000 0.818 133 A HN 0.425 nan 8.150 nan 0.000 0.443 134 E N -0.836 119.464 120.200 0.168 0.000 2.058 134 E HA -0.229 4.122 4.350 0.003 0.000 0.194 134 E C 2.330 179.062 176.600 0.220 0.000 0.997 134 E CA 1.280 57.798 56.400 0.196 0.000 0.801 134 E CB -0.174 29.614 29.700 0.146 0.000 0.746 134 E HN 0.599 nan 8.360 nan 0.000 0.450 135 R N 0.552 121.152 120.500 0.168 0.000 2.081 135 R HA -0.139 4.203 4.340 0.003 0.000 0.235 135 R C 2.247 178.637 176.300 0.151 0.000 1.131 135 R CA 1.267 57.441 56.100 0.123 0.000 0.960 135 R CB -0.184 30.146 30.300 0.050 0.000 0.856 135 R HN 0.129 nan 8.270 nan 0.000 0.436 136 A N 0.503 123.437 122.820 0.190 0.000 1.902 136 A HA -0.204 4.118 4.320 0.003 0.000 0.217 136 A C 1.965 179.801 177.584 0.421 0.000 1.181 136 A CA 1.332 53.547 52.037 0.296 0.000 0.623 136 A CB -0.800 18.335 19.000 0.225 0.000 0.818 136 A HN 0.523 nan 8.150 nan 0.000 0.443 137 F N 1.064 121.140 119.950 0.209 0.000 2.134 137 F HA -0.051 4.478 4.527 0.003 0.000 0.299 137 F C 2.536 178.434 175.800 0.163 0.000 1.097 137 F CA 0.919 59.034 58.000 0.191 0.000 1.264 137 F CB -0.694 38.394 39.000 0.146 0.000 1.001 137 F HN 0.257 nan 8.300 nan 0.000 0.479 138 A N 0.363 123.215 122.820 0.053 0.000 1.892 138 A HA -0.226 4.096 4.320 0.003 0.000 0.218 138 A C 2.138 179.657 177.584 -0.107 0.000 1.188 138 A CA 2.025 54.016 52.037 -0.077 0.000 0.631 138 A CB -0.834 18.187 19.000 0.035 0.000 0.822 138 A HN 0.478 nan 8.150 nan 0.000 0.447 139 E N -1.414 118.801 120.200 0.024 0.000 2.150 139 E HA -0.178 4.174 4.350 0.003 0.000 0.193 139 E C 1.778 178.318 176.600 -0.100 0.000 0.985 139 E CA 1.275 57.713 56.400 0.064 0.000 0.814 139 E CB -0.507 29.351 29.700 0.262 0.000 0.752 139 E HN 0.827 nan 8.360 nan 0.000 0.466 140 Y N 2.132 122.177 120.300 -0.425 0.000 2.181 140 Y HA -0.204 4.348 4.550 0.003 0.000 0.288 140 Y C 2.238 177.781 175.900 -0.596 0.000 1.146 140 Y CA 1.850 59.423 58.100 -0.878 0.000 1.164 140 Y CB -0.198 37.846 38.460 -0.694 0.000 0.982 140 Y HN 0.007 nan 8.280 nan 0.000 0.515 141 Q N -0.302 119.108 119.800 -0.650 0.000 2.124 141 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 141 Q C 2.489 178.243 176.000 -0.409 0.000 0.977 141 Q CA 1.526 56.974 55.803 -0.592 0.000 0.850 141 Q CB -0.372 28.052 28.738 -0.523 0.000 0.901 141 Q HN 0.605 nan 8.270 nan 0.000 0.429 142 A N 0.695 123.332 122.820 -0.305 0.000 1.933 142 A HA -0.171 4.151 4.320 0.003 0.000 0.218 142 A C 2.024 179.479 177.584 -0.215 0.000 1.175 142 A CA 1.126 53.043 52.037 -0.199 0.000 0.628 142 A CB -0.570 18.361 19.000 -0.115 0.000 0.814 142 A HN 0.388 nan 8.150 nan 0.000 0.444 143 L N -0.743 120.300 121.223 -0.299 0.000 2.017 143 L HA -0.133 4.209 4.340 0.003 0.000 0.208 143 L C 2.085 178.765 176.870 -0.317 0.000 1.073 143 L CA 1.686 56.355 54.840 -0.286 0.000 0.745 143 L CB -0.539 41.287 42.059 -0.389 0.000 0.894 143 L HN 0.228 nan 8.230 nan 0.000 0.432 144 L N -0.017 120.926 121.223 -0.466 0.000 2.013 144 L HA -0.206 4.136 4.340 0.003 0.000 0.212 144 L C 2.812 179.549 176.870 -0.222 0.000 1.073 144 L CA 1.808 56.424 54.840 -0.373 0.000 0.753 144 L CB -1.200 40.591 42.059 -0.447 0.000 0.890 144 L HN 0.339 nan 8.230 nan 0.000 0.432 145 R N -0.359 120.020 120.500 -0.201 0.000 2.096 145 R HA -0.063 4.279 4.340 0.003 0.000 0.235 145 R C 0.144 176.382 176.300 -0.103 0.000 1.127 145 R CA 1.008 57.029 56.100 -0.132 0.000 0.968 145 R CB -0.043 30.187 30.300 -0.117 0.000 0.861 145 R HN 0.459 nan 8.270 nan 0.000 0.440 146 E N 0.362 120.497 120.200 -0.109 0.000 3.386 146 E HA 0.240 4.592 4.350 0.003 0.000 0.236 146 E C -2.584 173.971 176.600 -0.075 0.000 1.227 146 E CA -1.879 54.475 56.400 -0.077 0.000 0.970 146 E CB 1.553 31.217 29.700 -0.060 0.000 1.343 146 E HN 0.010 nan 8.360 nan 0.000 0.397 147 P HA 0.003 nan 4.420 nan 0.000 0.264 147 P C 0.127 177.404 177.300 -0.039 0.000 1.179 147 P CA 0.454 63.514 63.100 -0.067 0.000 0.763 147 P CB 0.863 32.532 31.700 -0.052 0.000 0.806 148 G N 2.396 111.178 108.800 -0.029 0.000 2.619 148 G HA2 0.527 4.489 3.960 0.003 0.000 0.305 148 G HA3 0.527 4.489 3.960 0.003 0.000 0.305 148 G C -3.330 171.565 174.900 -0.008 0.000 1.330 148 G CA -1.130 43.962 45.100 -0.013 0.000 0.789 148 G HN 0.136 nan 8.290 nan 0.000 0.487 149 P HA 0.371 nan 4.420 nan 0.000 0.268 149 P C -0.466 176.812 177.300 -0.037 0.000 1.205 149 P CA 0.075 63.167 63.100 -0.014 0.000 0.771 149 P CB 0.736 32.428 31.700 -0.013 0.000 0.858 150 I N 2.464 122.969 120.570 -0.109 0.000 2.441 150 I HA 0.381 4.553 4.170 0.003 0.000 0.295 150 I C -0.451 175.550 176.117 -0.193 0.000 0.994 150 I CA -0.955 60.220 61.300 -0.208 0.000 1.144 150 I CB 1.939 39.603 38.000 -0.561 0.000 1.314 150 I HN -0.034 nan 8.210 nan 0.000 0.445 151 V N 7.266 127.085 119.914 -0.160 0.000 2.482 151 V HA 0.499 4.621 4.120 0.003 0.000 0.295 151 V C -0.262 175.773 176.094 -0.098 0.000 1.026 151 V CA -0.345 61.906 62.300 -0.082 0.000 0.856 151 V CB 1.795 33.571 31.823 -0.078 0.000 1.001 151 V HN 0.503 nan 8.190 nan 0.000 0.424 152 I N 3.183 123.760 120.570 0.011 0.000 2.740 152 I HA 0.979 5.151 4.170 0.003 0.000 0.303 152 I C 0.684 176.657 176.117 -0.239 0.000 1.044 152 I CA -0.268 61.041 61.300 0.015 0.000 1.064 152 I CB 2.418 40.581 38.000 0.272 0.000 1.249 152 I HN 0.818 nan 8.210 nan 0.000 0.433 153 G N 2.924 111.517 108.800 -0.346 0.000 2.367 153 G HA2 0.595 4.557 3.960 0.003 0.000 0.272 153 G HA3 0.595 4.557 3.960 0.003 0.000 0.272 153 G C -2.201 172.488 174.900 -0.352 0.000 1.271 153 G CA 0.060 44.717 45.100 -0.739 0.000 0.893 153 G HN 0.868 nan 8.290 nan 0.000 0.485 154 A N -0.447 122.202 122.820 -0.285 0.000 2.422 154 A HA 0.738 5.059 4.320 0.003 0.000 0.302 154 A C 0.002 177.530 177.584 -0.094 0.000 1.041 154 A CA -0.510 51.439 52.037 -0.145 0.000 0.708 154 A CB 1.371 20.350 19.000 -0.036 0.000 1.257 154 A HN 0.664 nan 8.150 nan 0.000 0.414 155 M N 1.478 121.006 119.600 -0.120 0.000 2.157 155 M HA 0.400 4.882 4.480 0.003 0.000 0.304 155 M C 1.006 177.279 176.300 -0.045 0.000 1.171 155 M CA -0.173 55.080 55.300 -0.079 0.000 1.157 155 M CB 0.252 32.802 32.600 -0.084 0.000 1.403 155 M HN 0.915 nan 8.290 nan 0.000 0.473 156 A N 0.418 123.223 122.820 -0.025 0.000 2.511 156 A HA 0.432 4.754 4.320 0.003 0.000 0.242 156 A C 1.214 178.782 177.584 -0.027 0.000 1.069 156 A CA 0.603 52.636 52.037 -0.007 0.000 0.763 156 A CB -0.729 18.268 19.000 -0.006 0.000 1.001 156 A HN 1.275 nan 8.150 nan 0.000 0.498 157 G N 0.569 109.364 108.800 -0.008 0.000 2.199 157 G HA2 0.120 4.082 3.960 0.003 0.000 0.254 157 G HA3 0.120 4.082 3.960 0.003 0.000 0.254 157 G C 0.699 175.531 174.900 -0.114 0.000 0.982 157 G CA 0.589 45.672 45.100 -0.028 0.000 0.632 157 G HN 2.221 nan 8.290 nan 0.000 0.529 158 A N 0.163 122.863 122.820 -0.200 0.000 2.448 158 A HA 0.679 5.001 4.320 0.003 0.000 0.239 158 A C 1.457 178.720 177.584 -0.535 0.000 1.080 158 A CA 1.465 53.192 52.037 -0.518 0.000 0.779 158 A CB 0.401 18.972 19.000 -0.716 0.000 1.026 158 A HN 1.709 nan 8.150 nan 0.000 0.499 159 S N -1.553 113.714 115.700 -0.721 0.000 2.728 159 S HA 0.120 4.592 4.470 0.003 0.000 0.257 159 S C 0.072 174.477 174.600 -0.325 0.000 1.060 159 S CA 0.330 58.325 58.200 -0.343 0.000 1.126 159 S CB -0.363 62.740 63.200 -0.161 0.000 1.099 159 S HN 0.895 nan 8.310 nan 0.000 0.617 160 C N 2.536 121.459 119.300 -0.628 0.000 2.439 160 C HA 0.652 5.114 4.460 0.003 0.000 0.298 160 C C 0.501 175.336 174.990 -0.259 0.000 1.094 160 C CA -0.812 58.053 59.018 -0.255 0.000 1.609 160 C CB -2.161 25.508 27.740 -0.119 0.000 1.723 160 C HN 0.586 nan 8.230 nan 0.000 0.423 161 F N 1.822 121.869 119.950 0.163 0.000 2.446 161 F HA 0.198 4.727 4.527 0.003 0.000 0.292 161 F C 2.383 178.433 175.800 0.416 0.000 1.096 161 F CA 1.206 59.363 58.000 0.262 0.000 1.438 161 F CB -0.612 38.585 39.000 0.328 0.000 1.107 161 F HN 0.600 nan 8.300 nan 0.000 0.546 162 G N 1.725 110.857 108.800 0.554 0.000 2.599 162 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 162 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 162 G C -0.666 174.492 174.900 0.430 0.000 1.193 162 G CA 1.054 46.453 45.100 0.498 0.000 0.778 162 G HN 0.216 nan 8.290 nan 0.000 0.589 163 P HA -0.030 nan 4.420 nan 0.000 0.218 163 P C 2.117 179.593 177.300 0.294 0.000 1.148 163 P CA 1.789 65.042 63.100 0.254 0.000 0.822 163 P CB -0.148 31.646 31.700 0.158 0.000 0.784 164 A N -1.349 121.647 122.820 0.294 0.000 1.858 164 A HA -0.227 4.095 4.320 0.003 0.000 0.216 164 A C 2.023 179.853 177.584 0.409 0.000 1.190 164 A CA 1.521 53.737 52.037 0.299 0.000 0.617 164 A CB -1.886 17.233 19.000 0.197 0.000 0.827 164 A HN 0.128 nan 8.150 nan 0.000 0.443 165 Y N -0.262 120.294 120.300 0.425 0.000 2.145 165 Y HA -0.204 4.347 4.550 0.003 0.000 0.286 165 Y C 2.486 178.515 175.900 0.215 0.000 1.145 165 Y CA 1.741 59.974 58.100 0.222 0.000 1.148 165 Y CB -0.477 38.063 38.460 0.134 0.000 0.981 165 Y HN 0.528 nan 8.280 nan 0.000 0.507 166 E N -0.579 119.871 120.200 0.416 0.000 2.049 166 E HA -0.334 4.018 4.350 0.003 0.000 0.198 166 E C 2.063 178.843 176.600 0.300 0.000 1.007 166 E CA 1.734 58.339 56.400 0.341 0.000 0.809 166 E CB -0.503 29.406 29.700 0.349 0.000 0.749 166 E HN 0.524 nan 8.360 nan 0.000 0.450 167 Y N 0.521 120.932 120.300 0.184 0.000 2.181 167 Y HA -0.166 4.386 4.550 0.003 0.000 0.288 167 Y C 2.111 178.095 175.900 0.140 0.000 1.146 167 Y CA 1.555 59.724 58.100 0.116 0.000 1.164 167 Y CB -0.700 37.834 38.460 0.122 0.000 0.982 167 Y HN 0.182 nan 8.280 nan 0.000 0.515 168 A N -0.196 122.770 122.820 0.244 0.000 1.902 168 A HA -0.203 4.119 4.320 0.003 0.000 0.217 168 A C 2.194 179.823 177.584 0.074 0.000 1.181 168 A CA 2.018 54.203 52.037 0.247 0.000 0.623 168 A CB -0.620 18.570 19.000 0.316 0.000 0.818 168 A HN 0.435 nan 8.150 nan 0.000 0.443 169 M N 0.135 119.765 119.600 0.049 0.000 2.099 169 M HA -0.076 4.406 4.480 0.003 0.000 0.262 169 M C 2.311 178.595 176.300 -0.026 0.000 1.067 169 M CA 1.614 56.923 55.300 0.015 0.000 1.124 169 M CB -1.329 31.326 32.600 0.092 0.000 1.353 169 M HN 0.727 nan 8.290 nan 0.000 0.410 170 I N -2.643 117.854 120.570 -0.121 0.000 2.546 170 I HA -0.104 4.068 4.170 0.003 0.000 0.255 170 I C 2.073 177.906 176.117 -0.472 0.000 1.163 170 I CA 0.728 61.798 61.300 -0.382 0.000 1.457 170 I CB -0.697 36.810 38.000 -0.820 0.000 1.092 170 I HN -0.087 nan 8.210 nan 0.000 0.434 171 V N 2.170 121.842 119.914 -0.403 0.000 2.358 171 V HA -0.215 3.907 4.120 0.003 0.000 0.246 171 V C 3.171 179.289 176.094 0.040 0.000 1.047 171 V CA 2.034 64.151 62.300 -0.305 0.000 1.035 171 V CB -0.953 30.715 31.823 -0.259 0.000 0.658 171 V HN 0.600 nan 8.190 nan 0.000 0.452 172 A N -0.533 122.364 122.820 0.128 0.000 1.883 172 A HA -0.258 4.064 4.320 0.003 0.000 0.217 172 A C 2.581 180.225 177.584 0.100 0.000 1.186 172 A CA 2.380 54.499 52.037 0.138 0.000 0.624 172 A CB -0.879 18.080 19.000 -0.069 0.000 0.822 172 A HN 0.508 nan 8.150 nan 0.000 0.444 173 S N -0.370 115.376 115.700 0.076 0.000 2.356 173 S HA -0.244 4.228 4.470 0.003 0.000 0.223 173 S C 1.835 176.551 174.600 0.194 0.000 1.032 173 S CA 2.032 60.317 58.200 0.142 0.000 1.005 173 S CB -0.521 62.814 63.200 0.225 0.000 0.867 173 S HN 0.625 nan 8.310 nan 0.000 0.449 174 D N -0.043 120.473 120.400 0.193 0.000 2.144 174 D HA -0.067 4.575 4.640 0.003 0.000 0.199 174 D C 1.958 178.394 176.300 0.228 0.000 0.984 174 D CA 0.840 54.998 54.000 0.265 0.000 0.834 174 D CB -0.197 40.692 40.800 0.149 0.000 0.955 174 D HN 0.258 nan 8.370 nan 0.000 0.465 175 L N 1.009 122.356 121.223 0.206 0.000 1.989 175 L HA -0.160 4.181 4.340 0.003 0.000 0.211 175 L C 2.201 179.146 176.870 0.125 0.000 1.071 175 L CA 1.747 56.692 54.840 0.175 0.000 0.749 175 L CB -0.905 41.266 42.059 0.188 0.000 0.890 175 L HN 0.087 nan 8.230 nan 0.000 0.431 176 K N -0.615 119.856 120.400 0.118 0.000 2.032 176 K HA -0.244 4.078 4.320 0.003 0.000 0.209 176 K C 2.130 178.779 176.600 0.081 0.000 1.048 176 K CA 1.613 57.952 56.287 0.087 0.000 0.927 176 K CB -0.211 32.335 32.500 0.077 0.000 0.712 176 K HN 0.130 nan 8.250 nan 0.000 0.441 177 K N 1.012 121.473 120.400 0.102 0.000 2.209 177 K HA -0.105 4.217 4.320 0.003 0.000 0.204 177 K C 1.811 178.460 176.600 0.080 0.000 1.048 177 K CA 1.157 57.495 56.287 0.086 0.000 0.940 177 K CB 0.162 32.725 32.500 0.104 0.000 0.729 177 K HN 0.035 nan 8.250 nan 0.000 0.451 178 R N -1.439 119.118 120.500 0.095 0.000 2.280 178 R HA 0.099 4.441 4.340 0.003 0.000 0.195 178 R C 0.672 177.000 176.300 0.047 0.000 0.935 178 R CA 0.592 56.736 56.100 0.073 0.000 1.033 178 R CB 0.638 30.986 30.300 0.080 0.000 0.964 178 R HN 0.355 nan 8.270 nan 0.000 0.489 179 G N 1.056 109.885 108.800 0.050 0.000 2.160 179 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 179 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 179 G C 0.432 175.350 174.900 0.029 0.000 1.022 179 G CA 0.436 45.558 45.100 0.037 0.000 0.741 179 G HN 0.232 nan 8.290 nan 0.000 0.508 180 M N -1.054 118.567 119.600 0.035 0.000 2.337 180 M HA 0.418 4.900 4.480 0.003 0.000 0.256 180 M C 2.014 178.337 176.300 0.039 0.000 1.075 180 M CA 0.576 55.887 55.300 0.019 0.000 1.024 180 M CB 0.145 32.738 32.600 -0.011 0.000 1.429 180 M HN 0.185 nan 8.290 nan 0.000 0.497 181 R N 1.630 122.169 120.500 0.065 0.000 2.103 181 R HA -0.160 4.182 4.340 0.003 0.000 0.242 181 R C 1.166 177.516 176.300 0.083 0.000 1.142 181 R CA 2.484 58.640 56.100 0.094 0.000 0.960 181 R CB -0.899 29.458 30.300 0.094 0.000 0.858 181 R HN 0.556 nan 8.270 nan 0.000 0.439 182 D N -1.001 119.433 120.400 0.057 0.000 2.363 182 D HA -0.091 4.551 4.640 0.003 0.000 0.220 182 D C 0.886 177.209 176.300 0.039 0.000 0.994 182 D CA 0.446 54.475 54.000 0.048 0.000 0.890 182 D CB 0.003 40.825 40.800 0.035 0.000 0.906 182 D HN 0.184 nan 8.370 nan 0.000 0.530 183 K N 0.117 120.535 120.400 0.031 0.000 2.365 183 K HA 0.110 4.432 4.320 0.003 0.000 0.197 183 K C 0.625 177.237 176.600 0.020 0.000 1.042 183 K CA 0.082 56.378 56.287 0.015 0.000 0.987 183 K CB 0.279 32.776 32.500 -0.004 0.000 0.779 183 K HN 0.131 nan 8.250 nan 0.000 0.484 184 I N 2.410 123.005 120.570 0.042 0.000 2.452 184 I HA 0.045 4.217 4.170 0.003 0.000 0.287 184 I C -1.550 174.603 176.117 0.059 0.000 1.079 184 I CA -2.072 59.258 61.300 0.049 0.000 1.387 184 I CB 0.509 38.561 38.000 0.087 0.000 1.404 184 I HN -0.061 nan 8.210 nan 0.000 0.522 185 P HA -0.075 nan 4.420 nan 0.000 0.216 185 P C -0.173 177.166 177.300 0.065 0.000 1.153 185 P CA 1.071 64.195 63.100 0.041 0.000 0.848 185 P CB 0.287 32.001 31.700 0.024 0.000 0.787 186 S N -2.455 113.292 115.700 0.079 0.000 2.535 186 S HA 0.507 4.979 4.470 0.003 0.000 0.272 186 S C -1.488 173.212 174.600 0.166 0.000 1.149 186 S CA -0.857 57.417 58.200 0.124 0.000 0.888 186 S CB 0.579 63.839 63.200 0.100 0.000 1.110 186 S HN -0.014 nan 8.310 nan 0.000 0.463 187 F N 2.113 122.112 119.950 0.082 0.000 2.445 187 F HA 0.584 5.113 4.527 0.003 0.000 0.348 187 F C -0.489 175.385 175.800 0.123 0.000 1.125 187 F CA -0.174 57.887 58.000 0.101 0.000 0.983 187 F CB 1.498 40.554 39.000 0.093 0.000 1.198 187 F HN 0.739 nan 8.300 nan 0.000 0.436 188 T N 6.003 120.844 114.554 0.479 0.000 2.829 188 T HA 0.340 4.692 4.350 0.003 0.000 0.280 188 T C -1.334 173.622 174.700 0.427 0.000 0.999 188 T CA -0.412 61.924 62.100 0.394 0.000 0.983 188 T CB 1.568 70.592 68.868 0.260 0.000 0.968 188 T HN 0.425 nan 8.240 nan 0.000 0.446 189 F N 4.250 124.340 119.950 0.234 0.000 2.426 189 F HA 0.596 5.125 4.527 0.003 0.000 0.348 189 F C -0.969 174.923 175.800 0.153 0.000 1.124 189 F CA -1.130 56.961 58.000 0.152 0.000 1.008 189 F CB 0.573 39.617 39.000 0.074 0.000 1.139 189 F HN 0.305 nan 8.300 nan 0.000 0.452 190 I N 5.322 125.687 120.570 -0.342 0.000 2.389 190 I HA 0.344 4.516 4.170 0.003 0.000 0.288 190 I C -0.079 175.819 176.117 -0.365 0.000 0.999 190 I CA -0.300 60.887 61.300 -0.189 0.000 1.129 190 I CB 1.294 39.217 38.000 -0.130 0.000 1.288 190 I HN 0.533 nan 8.210 nan 0.000 0.444 191 T N 2.587 117.059 114.554 -0.137 0.000 2.903 191 T HA 0.326 4.678 4.350 0.003 0.000 0.299 191 T C 0.869 175.577 174.700 0.014 0.000 1.093 191 T CA -0.259 61.800 62.100 -0.069 0.000 1.002 191 T CB 1.432 70.328 68.868 0.046 0.000 1.127 191 T HN 0.647 nan 8.240 nan 0.000 0.488 192 S N 1.702 117.441 115.700 0.065 0.000 2.527 192 S HA 0.173 4.645 4.470 0.003 0.000 0.222 192 S C 0.488 175.037 174.600 -0.086 0.000 0.985 192 S CA -0.121 58.097 58.200 0.031 0.000 0.921 192 S CB -0.433 62.824 63.200 0.095 0.000 0.772 192 S HN 0.795 nan 8.310 nan 0.000 0.529 193 E N 2.620 122.702 120.200 -0.197 0.000 2.467 193 E HA 0.048 4.400 4.350 0.003 0.000 0.264 193 E C -1.807 174.593 176.600 -0.334 0.000 1.020 193 E CA -1.274 54.848 56.400 -0.463 0.000 0.945 193 E CB 0.263 29.682 29.700 -0.469 0.000 0.942 193 E HN 0.200 nan 8.360 nan 0.000 0.449 194 P HA -0.071 nan 4.420 nan 0.000 0.225 194 P C -0.923 176.372 177.300 -0.008 0.000 1.156 194 P CA 1.151 64.124 63.100 -0.212 0.000 0.787 194 P CB 0.064 31.638 31.700 -0.210 0.000 0.802 195 Y N -4.348 115.915 120.300 -0.061 0.000 2.638 195 Y HA 0.459 5.011 4.550 0.003 0.000 0.335 195 Y C -0.504 175.421 175.900 0.042 0.000 1.155 195 Y CA -2.311 55.790 58.100 0.001 0.000 1.046 195 Y CB 0.132 38.591 38.460 -0.002 0.000 1.303 195 Y HN -0.404 nan 8.280 nan 0.000 0.460 196 I N 2.555 123.277 120.570 0.253 0.000 2.741 196 I HA 0.213 4.385 4.170 0.003 0.000 0.288 196 I C 1.373 177.579 176.117 0.148 0.000 1.192 196 I CA 1.685 63.112 61.300 0.212 0.000 1.426 196 I CB -0.053 38.035 38.000 0.148 0.000 1.367 196 I HN 1.133 nan 8.210 nan 0.000 0.563 197 G N 5.000 113.796 108.800 -0.006 0.000 2.143 197 G HA2 -0.312 3.650 3.960 0.003 0.000 0.249 197 G HA3 -0.312 3.650 3.960 0.003 0.000 0.249 197 G C 1.284 176.114 174.900 -0.116 0.000 0.981 197 G CA 0.515 45.520 45.100 -0.159 0.000 0.665 197 G HN 0.845 nan 8.290 nan 0.000 0.528 198 H N 0.463 119.289 119.070 -0.407 0.000 2.353 198 H HA 0.016 4.574 4.556 0.003 0.000 0.300 198 H C 2.331 177.429 175.328 -0.384 0.000 1.090 198 H CA 1.754 57.422 56.048 -0.634 0.000 1.327 198 H CB -0.142 28.992 29.762 -1.047 0.000 1.383 198 H HN 0.836 nan 8.280 nan 0.000 0.508 199 L N -0.605 120.485 121.223 -0.222 0.000 4.367 199 L HA -0.290 4.052 4.340 0.003 0.000 0.424 199 L C 1.235 178.143 176.870 0.063 0.000 1.152 199 L CA 0.695 55.503 54.840 -0.053 0.000 0.974 199 L CB -1.878 40.149 42.059 -0.053 0.000 2.012 199 L HN 0.638 nan 8.230 nan 0.000 0.922 200 G N 0.288 109.101 108.800 0.021 0.000 2.168 200 G HA2 -0.336 3.626 3.960 0.003 0.000 0.263 200 G HA3 -0.336 3.626 3.960 0.003 0.000 0.263 200 G C 0.480 175.381 174.900 0.001 0.000 0.977 200 G CA 0.535 45.767 45.100 0.219 0.000 0.659 200 G HN 0.972 nan 8.290 nan 0.000 0.533 201 I N -4.483 115.900 120.570 -0.312 0.000 3.813 201 I HA 0.551 4.723 4.170 0.003 0.000 0.323 201 I C 0.634 176.493 176.117 -0.431 0.000 1.536 201 I CA 0.048 61.193 61.300 -0.259 0.000 1.083 201 I CB 0.531 38.481 38.000 -0.083 0.000 1.265 201 I HN -0.010 nan 8.210 nan 0.000 0.507 202 Q N 1.590 120.852 119.800 -0.898 0.000 2.494 202 Q HA -0.088 4.254 4.340 0.003 0.000 0.266 202 Q C 0.619 176.466 176.000 -0.256 0.000 1.053 202 Q CA 1.404 56.858 55.803 -0.582 0.000 1.029 202 Q CB -2.032 26.584 28.738 -0.203 0.000 1.423 202 Q HN 1.286 nan 8.270 nan 0.000 0.516 203 G N -2.322 106.276 108.800 -0.337 0.000 2.716 203 G HA2 0.071 4.033 3.960 0.003 0.000 0.686 203 G HA3 0.071 4.033 3.960 0.003 0.000 0.686 203 G C -0.935 173.866 174.900 -0.165 0.000 1.337 203 G CA -0.480 44.534 45.100 -0.144 0.000 0.829 203 G HN 1.151 nan 8.290 nan 0.000 0.599 204 V N 2.858 122.681 119.914 -0.152 0.000 2.711 204 V HA 0.839 4.961 4.120 0.003 0.000 0.304 204 V C 1.207 177.312 176.094 0.019 0.000 1.097 204 V CA 1.575 63.823 62.300 -0.087 0.000 0.906 204 V CB 1.182 32.885 31.823 -0.201 0.000 1.015 204 V HN 3.164 nan 8.190 nan 0.000 0.427 205 G N 5.846 114.672 108.800 0.044 0.000 2.614 205 G HA2 -0.317 3.645 3.960 0.003 0.000 0.303 205 G HA3 -0.317 3.645 3.960 0.003 0.000 0.303 205 G C 0.282 175.148 174.900 -0.057 0.000 1.270 205 G CA 0.838 45.972 45.100 0.057 0.000 0.988 205 G HN 1.193 nan 8.290 nan 0.000 0.551 206 D N 0.753 121.075 120.400 -0.129 0.000 2.894 206 D HA 0.424 5.066 4.640 0.003 0.000 0.248 206 D C 2.251 178.260 176.300 -0.485 0.000 1.291 206 D CA 1.125 54.984 54.000 -0.236 0.000 0.840 206 D CB -0.461 40.235 40.800 -0.174 0.000 1.044 206 D HN 0.542 nan 8.370 nan 0.000 0.484 207 S N -0.355 114.984 115.700 -0.602 0.000 2.387 207 S HA -0.273 4.199 4.470 0.003 0.000 0.230 207 S C 1.902 176.221 174.600 -0.469 0.000 1.035 207 S CA 0.969 58.670 58.200 -0.832 0.000 1.014 207 S CB -0.148 62.793 63.200 -0.432 0.000 0.836 207 S HN 0.349 nan 8.310 nan 0.000 0.466 208 K N 1.603 121.849 120.400 -0.257 0.000 1.985 208 K HA -0.052 4.270 4.320 0.003 0.000 0.210 208 K C 2.392 178.886 176.600 -0.176 0.000 1.047 208 K CA 1.519 57.727 56.287 -0.132 0.000 0.932 208 K CB -1.043 31.409 32.500 -0.080 0.000 0.716 208 K HN 0.449 nan 8.250 nan 0.000 0.439 209 G N 1.014 109.694 108.800 -0.200 0.000 2.408 209 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 209 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 209 G C 1.511 176.290 174.900 -0.201 0.000 1.150 209 G CA 0.877 45.872 45.100 -0.175 0.000 0.776 209 G HN 0.292 nan 8.290 nan 0.000 0.542 210 I N -0.172 120.226 120.570 -0.288 0.000 2.286 210 I HA -0.037 4.135 4.170 0.003 0.000 0.245 210 I C 2.410 178.376 176.117 -0.253 0.000 1.104 210 I CA 0.299 61.424 61.300 -0.291 0.000 1.397 210 I CB -0.063 37.701 38.000 -0.392 0.000 1.072 210 I HN 0.062 nan 8.210 nan 0.000 0.417 211 L N 0.119 121.165 121.223 -0.294 0.000 2.072 211 L HA -0.128 4.214 4.340 0.003 0.000 0.205 211 L C 2.575 179.350 176.870 -0.158 0.000 1.079 211 L CA 1.872 56.564 54.840 -0.247 0.000 0.752 211 L CB -1.296 40.505 42.059 -0.431 0.000 0.906 211 L HN 0.159 nan 8.230 nan 0.000 0.436 212 T N -0.631 113.841 114.554 -0.138 0.000 2.684 212 T HA -0.287 4.065 4.350 0.003 0.000 0.267 212 T C 1.952 176.592 174.700 -0.100 0.000 1.036 212 T CA 1.847 63.891 62.100 -0.093 0.000 1.148 212 T CB -0.120 68.700 68.868 -0.080 0.000 0.863 212 T HN 0.261 nan 8.240 nan 0.000 0.436 213 K N 0.532 120.862 120.400 -0.116 0.000 2.057 213 K HA -0.063 4.259 4.320 0.003 0.000 0.207 213 K C 2.525 179.060 176.600 -0.108 0.000 1.049 213 K CA 1.480 57.703 56.287 -0.108 0.000 0.931 213 K CB -0.666 31.764 32.500 -0.117 0.000 0.714 213 K HN 0.325 nan 8.250 nan 0.000 0.440 214 G N 1.599 110.327 108.800 -0.121 0.000 2.491 214 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 214 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 214 G C 1.505 176.342 174.900 -0.105 0.000 1.180 214 G CA 1.105 46.143 45.100 -0.105 0.000 0.774 214 G HN 0.244 nan 8.290 nan 0.000 0.562 215 L N 0.140 121.291 121.223 -0.119 0.000 2.017 215 L HA -0.093 4.249 4.340 0.003 0.000 0.208 215 L C 2.855 179.645 176.870 -0.132 0.000 1.073 215 L CA 1.721 56.470 54.840 -0.152 0.000 0.745 215 L CB -0.433 41.527 42.059 -0.165 0.000 0.894 215 L HN 0.241 nan 8.230 nan 0.000 0.432 216 K N 0.571 120.910 120.400 -0.102 0.000 2.032 216 K HA -0.272 4.050 4.320 0.003 0.000 0.209 216 K C 2.003 178.557 176.600 -0.077 0.000 1.048 216 K CA 1.892 58.130 56.287 -0.082 0.000 0.927 216 K CB -0.070 32.387 32.500 -0.071 0.000 0.712 216 K HN 0.224 nan 8.250 nan 0.000 0.441 217 E N 0.144 120.298 120.200 -0.077 0.000 2.114 217 E HA -0.203 4.149 4.350 0.003 0.000 0.199 217 E C 1.320 177.880 176.600 -0.066 0.000 1.008 217 E CA 1.590 57.952 56.400 -0.064 0.000 0.810 217 E CB 0.173 29.834 29.700 -0.064 0.000 0.739 217 E HN 0.286 nan 8.360 nan 0.000 0.456 218 E N -1.103 119.037 120.200 -0.099 0.000 2.489 218 E HA 0.055 4.407 4.350 0.003 0.000 0.193 218 E C 0.771 177.288 176.600 -0.139 0.000 1.057 218 E CA 0.666 56.992 56.400 -0.123 0.000 0.866 218 E CB 0.728 30.314 29.700 -0.189 0.000 0.916 218 E HN 0.391 nan 8.360 nan 0.000 0.500 219 G N 2.053 110.792 108.800 -0.103 0.000 2.246 219 G HA2 -0.283 3.679 3.960 0.003 0.000 0.273 219 G HA3 -0.283 3.679 3.960 0.003 0.000 0.273 219 G C 0.141 174.992 174.900 -0.082 0.000 1.055 219 G CA 0.123 45.186 45.100 -0.063 0.000 0.851 219 G HN 0.267 nan 8.290 nan 0.000 0.500 220 I N 0.341 120.818 120.570 -0.156 0.000 2.339 220 I HA 0.313 4.485 4.170 0.003 0.000 0.290 220 I C 0.575 176.684 176.117 -0.014 0.000 0.994 220 I CA -0.637 60.577 61.300 -0.143 0.000 1.191 220 I CB 1.566 39.347 38.000 -0.366 0.000 1.343 220 I HN 0.217 nan 8.210 nan 0.000 0.458 221 E N 5.405 125.654 120.200 0.082 0.000 2.289 221 E HA 0.556 4.908 4.350 0.003 0.000 0.278 221 E C -0.835 175.801 176.600 0.060 0.000 1.032 221 E CA -0.488 55.934 56.400 0.037 0.000 0.854 221 E CB 1.081 30.837 29.700 0.092 0.000 1.046 221 E HN 0.718 nan 8.360 nan 0.000 0.409 222 A N 4.841 127.595 122.820 -0.110 0.000 2.343 222 A HA 0.543 4.865 4.320 0.003 0.000 0.316 222 A C -1.768 175.682 177.584 -0.223 0.000 1.104 222 A CA -0.506 51.541 52.037 0.018 0.000 0.768 222 A CB 0.576 19.630 19.000 0.090 0.000 1.213 222 A HN 0.637 nan 8.150 nan 0.000 0.456 223 Y N 0.830 121.219 120.300 0.148 0.000 2.391 223 Y HA 0.587 5.139 4.550 0.003 0.000 0.341 223 Y C 0.904 176.853 175.900 0.082 0.000 0.965 223 Y CA -0.315 57.838 58.100 0.088 0.000 1.067 223 Y CB 2.637 41.126 38.460 0.048 0.000 1.199 223 Y HN 0.798 nan 8.280 nan 0.000 0.450 224 T N -1.552 113.122 114.554 0.199 0.000 2.927 224 T HA 0.368 4.720 4.350 0.003 0.000 0.286 224 T C -0.046 174.702 174.700 0.081 0.000 1.040 224 T CA -1.006 61.166 62.100 0.120 0.000 1.010 224 T CB 1.154 70.080 68.868 0.097 0.000 1.177 224 T HN 0.636 nan 8.240 nan 0.000 0.546 225 N N -0.738 117.976 118.700 0.023 0.000 2.740 225 N HA -0.144 4.597 4.740 0.003 0.000 0.248 225 N C -0.718 174.801 175.510 0.015 0.000 1.062 225 N CA 0.403 53.456 53.050 0.004 0.000 0.704 225 N CB -1.954 36.541 38.487 0.014 0.000 0.968 225 N HN 0.730 nan 8.380 nan 0.000 0.547 226 C N 0.689 119.999 119.300 0.016 0.000 2.397 226 C HA 0.674 5.135 4.460 0.003 0.000 0.343 226 C C 0.677 175.662 174.990 -0.008 0.000 1.188 226 C CA -0.851 58.169 59.018 0.004 0.000 1.992 226 C CB 1.916 29.657 27.740 0.002 0.000 2.358 226 C HN 0.338 nan 8.230 nan 0.000 0.518 227 K N 1.135 121.528 120.400 -0.011 0.000 2.464 227 K HA 0.714 5.036 4.320 0.003 0.000 0.253 227 K C -1.811 174.783 176.600 -0.010 0.000 0.933 227 K CA -0.465 55.816 56.287 -0.010 0.000 0.801 227 K CB 1.406 33.903 32.500 -0.005 0.000 1.271 227 K HN 0.376 nan 8.250 nan 0.000 0.430 228 V N 3.099 123.008 119.914 -0.009 0.000 2.364 228 V HA 0.084 4.206 4.120 0.003 0.000 0.272 228 V C 1.498 177.603 176.094 0.019 0.000 1.036 228 V CA -0.210 62.094 62.300 0.006 0.000 0.880 228 V CB 0.746 32.568 31.823 -0.003 0.000 0.991 228 V HN 1.079 nan 8.190 nan 0.000 0.460 229 T N 1.616 116.192 114.554 0.037 0.000 2.978 229 T HA 0.085 4.437 4.350 0.003 0.000 0.262 229 T C 0.482 175.185 174.700 0.006 0.000 1.063 229 T CA 0.593 62.705 62.100 0.019 0.000 1.140 229 T CB 0.031 68.909 68.868 0.017 0.000 0.886 229 T HN 0.748 nan 8.240 nan 0.000 0.470 230 K N -0.526 119.895 120.400 0.035 0.000 2.625 230 K HA 0.564 4.886 4.320 0.003 0.000 0.284 230 K C -2.271 174.385 176.600 0.094 0.000 0.984 230 K CA -1.078 55.215 56.287 0.009 0.000 0.865 230 K CB 1.643 34.082 32.500 -0.102 0.000 1.468 230 K HN -0.088 nan 8.250 nan 0.000 0.407 231 V N 1.186 121.136 119.914 0.060 0.000 2.384 231 V HA 0.522 4.644 4.120 0.003 0.000 0.287 231 V C -0.757 175.377 176.094 0.066 0.000 1.020 231 V CA -0.295 62.058 62.300 0.089 0.000 0.850 231 V CB 1.117 32.959 31.823 0.031 0.000 0.987 231 V HN 0.856 nan 8.190 nan 0.000 0.436 232 E N 2.902 123.183 120.200 0.135 0.000 2.354 232 E HA 0.306 4.658 4.350 0.003 0.000 0.283 232 E C -1.223 175.455 176.600 0.129 0.000 0.938 232 E CA -0.605 55.846 56.400 0.085 0.000 0.777 232 E CB 1.557 31.250 29.700 -0.012 0.000 1.222 232 E HN 0.735 nan 8.360 nan 0.000 0.423 233 D N 3.696 124.135 120.400 0.064 0.000 2.708 233 D HA -0.219 4.423 4.640 0.003 0.000 0.236 233 D C -0.567 175.760 176.300 0.046 0.000 1.146 233 D CA 1.239 55.271 54.000 0.054 0.000 0.662 233 D CB -1.067 39.774 40.800 0.068 0.000 1.059 233 D HN 0.755 nan 8.370 nan 0.000 0.428 234 N N -1.055 117.664 118.700 0.032 0.000 2.725 234 N HA -0.229 4.513 4.740 0.003 0.000 0.249 234 N C -0.338 175.173 175.510 0.002 0.000 1.103 234 N CA 1.256 54.312 53.050 0.011 0.000 0.707 234 N CB -0.633 37.855 38.487 0.001 0.000 1.043 234 N HN 0.579 nan 8.380 nan 0.000 0.553 235 K N 0.118 120.537 120.400 0.032 0.000 2.422 235 K HA 0.480 4.802 4.320 0.003 0.000 0.251 235 K C -0.266 176.335 176.600 0.001 0.000 0.933 235 K CA -0.470 55.794 56.287 -0.039 0.000 0.798 235 K CB 2.358 34.790 32.500 -0.113 0.000 1.238 235 K HN 0.019 nan 8.250 nan 0.000 0.428 236 M N 3.362 122.895 119.600 -0.112 0.000 2.129 236 M HA 0.319 4.801 4.480 0.003 0.000 0.348 236 M C -1.565 174.644 176.300 -0.151 0.000 1.116 236 M CA -0.590 54.684 55.300 -0.043 0.000 1.022 236 M CB 0.541 33.100 32.600 -0.069 0.000 1.599 236 M HN 0.554 nan 8.290 nan 0.000 0.449 237 Y N 4.463 124.732 120.300 -0.050 0.000 2.404 237 Y HA 0.467 5.019 4.550 0.003 0.000 0.344 237 Y C -0.390 175.476 175.900 -0.056 0.000 0.970 237 Y CA -0.742 57.328 58.100 -0.050 0.000 1.180 237 Y CB 0.920 39.358 38.460 -0.038 0.000 1.138 237 Y HN 0.320 nan 8.280 nan 0.000 0.510 238 V N 3.254 123.167 119.914 -0.001 0.000 2.459 238 V HA 0.433 4.555 4.120 0.003 0.000 0.295 238 V C -0.120 175.957 176.094 -0.028 0.000 1.029 238 V CA -0.739 61.541 62.300 -0.035 0.000 0.874 238 V CB 1.953 33.711 31.823 -0.110 0.000 0.985 238 V HN 0.705 nan 8.190 nan 0.000 0.438 239 T N 4.733 119.279 114.554 -0.013 0.000 2.792 239 T HA 0.413 4.765 4.350 0.003 0.000 0.280 239 T C -0.521 174.171 174.700 -0.013 0.000 0.990 239 T CA -0.304 61.791 62.100 -0.009 0.000 0.960 239 T CB 1.301 70.172 68.868 0.005 0.000 0.939 239 T HN 0.736 nan 8.240 nan 0.000 0.439 240 Q N 3.018 122.811 119.800 -0.011 0.000 2.293 240 Q HA 0.668 5.009 4.340 0.003 0.000 0.261 240 Q C -0.445 175.562 176.000 0.012 0.000 0.960 240 Q CA -0.728 55.079 55.803 0.006 0.000 0.882 240 Q CB 1.169 29.920 28.738 0.021 0.000 1.275 240 Q HN 0.643 nan 8.270 nan 0.000 0.445 241 V N 0.152 120.075 119.914 0.014 0.000 3.204 241 V HA 0.653 4.775 4.120 0.003 0.000 0.316 241 V C -0.549 175.554 176.094 0.015 0.000 1.160 241 V CA -0.775 61.531 62.300 0.011 0.000 1.044 241 V CB 1.676 33.502 31.823 0.004 0.000 1.136 241 V HN 0.950 nan 8.190 nan 0.000 0.455 242 D N -1.009 119.398 120.400 0.011 0.000 2.588 242 D HA 0.323 4.965 4.640 0.003 0.000 0.268 242 D C 0.696 177.000 176.300 0.007 0.000 1.176 242 D CA -0.385 53.623 54.000 0.012 0.000 1.080 242 D CB 0.566 41.373 40.800 0.011 0.000 1.186 242 D HN 0.622 nan 8.370 nan 0.000 0.619 243 E N -0.873 119.332 120.200 0.008 0.000 2.204 243 E HA -0.114 4.238 4.350 0.003 0.000 0.195 243 E C 1.129 177.730 176.600 0.002 0.000 0.990 243 E CA 0.801 57.204 56.400 0.006 0.000 0.821 243 E CB -0.029 29.676 29.700 0.008 0.000 0.750 243 E HN 0.332 nan 8.360 nan 0.000 0.477 244 K N -0.349 120.052 120.400 0.002 0.000 2.404 244 K HA 0.096 4.418 4.320 0.003 0.000 0.194 244 K C 0.768 177.368 176.600 -0.000 0.000 1.023 244 K CA 0.538 56.825 56.287 0.001 0.000 1.094 244 K CB 0.977 33.478 32.500 0.001 0.000 0.841 244 K HN 0.222 nan 8.250 nan 0.000 0.523 245 G N 2.351 111.151 108.800 -0.001 0.000 2.147 245 G HA2 -0.231 3.731 3.960 0.003 0.000 0.244 245 G HA3 -0.231 3.731 3.960 0.003 0.000 0.244 245 G C -0.406 174.495 174.900 0.001 0.000 1.005 245 G CA 0.005 45.104 45.100 -0.002 0.000 0.713 245 G HN 0.348 nan 8.290 nan 0.000 0.515 246 E N 0.470 120.671 120.200 0.003 0.000 2.195 246 E HA 0.430 4.782 4.350 0.003 0.000 0.271 246 E C -0.006 176.598 176.600 0.006 0.000 0.923 246 E CA -0.629 55.774 56.400 0.004 0.000 0.790 246 E CB 1.192 30.895 29.700 0.004 0.000 1.155 246 E HN 0.134 nan 8.360 nan 0.000 0.402 247 T N 2.434 116.991 114.554 0.006 0.000 2.831 247 T HA 0.043 4.395 4.350 0.003 0.000 0.291 247 T C 1.272 175.977 174.700 0.009 0.000 0.981 247 T CA 0.231 62.335 62.100 0.007 0.000 1.174 247 T CB -0.198 68.674 68.868 0.006 0.000 0.929 247 T HN 0.430 nan 8.240 nan 0.000 0.532 248 I N 0.463 121.041 120.570 0.013 0.000 4.035 248 I HA 0.427 4.599 4.170 0.003 0.000 0.321 248 I C 0.432 176.559 176.117 0.017 0.000 1.289 248 I CA -0.094 61.217 61.300 0.017 0.000 1.236 248 I CB 0.003 38.017 38.000 0.024 0.000 1.076 248 I HN 0.624 nan 8.210 nan 0.000 0.418 249 K N -0.061 120.345 120.400 0.011 0.000 2.685 249 K HA 0.525 4.847 4.320 0.003 0.000 0.290 249 K C -1.638 174.954 176.600 -0.014 0.000 1.018 249 K CA -0.733 55.554 56.287 0.001 0.000 0.860 249 K CB 1.150 33.654 32.500 0.006 0.000 1.498 249 K HN 0.107 nan 8.250 nan 0.000 0.390 250 E N 1.542 121.729 120.200 -0.021 0.000 2.266 250 E HA 0.499 4.851 4.350 0.003 0.000 0.268 250 E C -0.999 175.563 176.600 -0.063 0.000 0.879 250 E CA -1.005 55.377 56.400 -0.030 0.000 0.762 250 E CB 2.377 32.077 29.700 0.001 0.000 1.199 250 E HN 0.412 nan 8.360 nan 0.000 0.422 251 M N 1.488 121.028 119.600 -0.100 0.000 2.572 251 M HA 0.479 4.961 4.480 0.003 0.000 0.299 251 M C -1.174 175.006 176.300 -0.201 0.000 1.205 251 M CA -1.120 54.087 55.300 -0.156 0.000 0.876 251 M CB 2.610 35.068 32.600 -0.237 0.000 1.728 251 M HN 0.195 nan 8.290 nan 0.000 0.458 252 V N 3.935 123.701 119.914 -0.245 0.000 2.376 252 V HA 0.475 4.597 4.120 0.003 0.000 0.287 252 V C -0.756 175.160 176.094 -0.296 0.000 1.015 252 V CA -0.549 61.506 62.300 -0.407 0.000 0.834 252 V CB 1.399 32.950 31.823 -0.452 0.000 1.001 252 V HN 0.668 nan 8.190 nan 0.000 0.428 253 L N 7.634 128.687 121.223 -0.283 0.000 2.287 253 L HA 0.537 4.879 4.340 0.003 0.000 0.287 253 L C -2.268 174.509 176.870 -0.155 0.000 1.022 253 L CA -1.781 52.951 54.840 -0.179 0.000 0.814 253 L CB 2.373 44.345 42.059 -0.144 0.000 1.217 253 L HN 0.370 nan 8.230 nan 0.000 0.420 254 P HA 0.136 nan 4.420 nan 0.000 0.276 254 P C -0.890 176.375 177.300 -0.058 0.000 1.230 254 P CA -0.196 62.858 63.100 -0.077 0.000 0.776 254 P CB 1.716 33.383 31.700 -0.054 0.000 0.888 255 V N 4.185 124.070 119.914 -0.048 0.000 2.483 255 V HA 0.208 4.330 4.120 0.003 0.000 0.297 255 V C 1.225 177.309 176.094 -0.016 0.000 1.027 255 V CA -0.361 61.914 62.300 -0.042 0.000 0.855 255 V CB 1.622 33.407 31.823 -0.062 0.000 0.995 255 V HN 0.477 nan 8.190 nan 0.000 0.424 256 K N 4.198 124.603 120.400 0.008 0.000 2.168 256 K HA 0.253 4.575 4.320 0.003 0.000 0.201 256 K C -0.059 176.616 176.600 0.124 0.000 1.049 256 K CA 0.911 57.222 56.287 0.040 0.000 0.974 256 K CB 0.270 32.786 32.500 0.028 0.000 0.792 256 K HN 0.489 nan 8.250 nan 0.000 0.463 257 F N -0.248 119.668 119.950 -0.057 0.000 2.573 257 F HA 0.610 5.139 4.527 0.003 0.000 0.316 257 F C -0.577 175.201 175.800 -0.037 0.000 1.148 257 F CA -0.607 57.374 58.000 -0.033 0.000 0.940 257 F CB 1.757 40.752 39.000 -0.008 0.000 1.214 257 F HN 0.053 nan 8.300 nan 0.000 0.448 258 G N 5.795 114.176 108.800 -0.698 0.000 2.672 258 G HA2 0.656 4.618 3.960 0.003 0.000 0.292 258 G HA3 0.656 4.618 3.960 0.003 0.000 0.292 258 G C -2.181 172.353 174.900 -0.611 0.000 1.375 258 G CA -0.812 43.946 45.100 -0.569 0.000 0.890 258 G HN 0.558 nan 8.290 nan 0.000 0.476 259 M N 1.880 121.270 119.600 -0.351 0.000 2.234 259 M HA 0.456 4.938 4.480 0.003 0.000 0.267 259 M C -1.850 174.372 176.300 -0.130 0.000 1.022 259 M CA -0.565 54.600 55.300 -0.225 0.000 0.993 259 M CB 1.734 34.233 32.600 -0.168 0.000 1.836 259 M HN 0.443 nan 8.290 nan 0.000 0.479 260 M N 5.592 125.127 119.600 -0.108 0.000 2.321 260 M HA 0.503 4.984 4.480 0.003 0.000 0.315 260 M C -0.304 175.956 176.300 -0.067 0.000 1.052 260 M CA -0.720 54.521 55.300 -0.097 0.000 0.936 260 M CB 1.915 34.462 32.600 -0.088 0.000 1.639 260 M HN 0.457 nan 8.290 nan 0.000 0.433 261 I N 6.059 126.565 120.570 -0.107 0.000 2.587 261 I HA 0.144 4.316 4.170 0.003 0.000 0.284 261 I C -1.830 174.176 176.117 -0.184 0.000 1.134 261 I CA -1.375 59.843 61.300 -0.136 0.000 1.410 261 I CB -0.032 37.833 38.000 -0.225 0.000 1.392 261 I HN 0.252 nan 8.210 nan 0.000 0.545 262 P HA 0.252 nan 4.420 nan 0.000 0.278 262 P C -0.586 176.534 177.300 -0.300 0.000 1.266 262 P CA -0.575 62.390 63.100 -0.226 0.000 0.807 262 P CB 0.935 32.380 31.700 -0.424 0.000 1.094 263 A N 0.966 123.652 122.820 -0.223 0.000 2.425 263 A HA 0.419 4.741 4.320 0.003 0.000 0.242 263 A C -0.363 177.221 177.584 0.000 0.000 1.077 263 A CA 0.092 52.011 52.037 -0.197 0.000 0.781 263 A CB -0.665 18.286 19.000 -0.083 0.000 1.020 263 A HN 0.330 nan 8.150 nan 0.000 0.494 264 F N 0.980 120.922 119.950 -0.014 0.000 2.421 264 F HA 0.531 5.060 4.527 0.003 0.000 0.337 264 F C 0.732 176.631 175.800 0.165 0.000 1.105 264 F CA -0.733 57.300 58.000 0.055 0.000 1.049 264 F CB 1.612 40.698 39.000 0.142 0.000 1.139 264 F HN 0.559 nan 8.300 nan 0.000 0.479 265 K N 0.450 120.946 120.400 0.160 0.000 2.331 265 K HA 0.720 5.042 4.320 0.003 0.000 0.238 265 K C -0.017 176.248 176.600 -0.558 0.000 1.058 265 K CA -1.194 54.984 56.287 -0.182 0.000 0.871 265 K CB 1.717 34.140 32.500 -0.128 0.000 1.292 265 K HN 0.738 nan 8.250 nan 0.000 0.470 266 G N 0.471 108.760 108.800 -0.851 0.000 2.503 266 G HA2 0.344 4.306 3.960 0.003 0.000 0.257 266 G HA3 0.344 4.306 3.960 0.003 0.000 0.257 266 G C -0.014 174.705 174.900 -0.302 0.000 1.214 266 G CA -0.560 44.166 45.100 -0.624 0.000 0.839 266 G HN 0.369 nan 8.290 nan 0.000 0.559 267 V N 0.739 120.526 119.914 -0.211 0.000 2.843 267 V HA 0.226 4.348 4.120 0.003 0.000 0.305 267 V C -1.338 174.690 176.094 -0.111 0.000 1.065 267 V CA -1.130 61.088 62.300 -0.137 0.000 1.116 267 V CB 1.284 33.041 31.823 -0.109 0.000 0.968 267 V HN 0.498 nan 8.190 nan 0.000 0.487 268 P HA -0.102 nan 4.420 nan 0.000 0.215 268 P C 1.678 178.945 177.300 -0.054 0.000 1.153 268 P CA 2.410 65.474 63.100 -0.062 0.000 0.853 268 P CB 0.001 31.675 31.700 -0.043 0.000 0.788 269 A N -0.906 121.882 122.820 -0.053 0.000 1.972 269 A HA -0.142 4.180 4.320 0.003 0.000 0.219 269 A C 2.295 179.849 177.584 -0.049 0.000 1.169 269 A CA 1.772 53.781 52.037 -0.046 0.000 0.635 269 A CB -1.538 17.434 19.000 -0.047 0.000 0.810 269 A HN 0.065 nan 8.150 nan 0.000 0.446 270 V N -0.697 119.180 119.914 -0.061 0.000 2.379 270 V HA -0.072 4.050 4.120 0.003 0.000 0.243 270 V C 2.992 179.056 176.094 -0.050 0.000 1.035 270 V CA 1.477 63.743 62.300 -0.057 0.000 1.035 270 V CB -1.023 30.760 31.823 -0.068 0.000 0.673 270 V HN 0.563 nan 8.190 nan 0.000 0.457 271 A N 0.691 123.468 122.820 -0.072 0.000 2.024 271 A HA -0.120 4.202 4.320 0.003 0.000 0.220 271 A C 2.228 179.793 177.584 -0.032 0.000 1.164 271 A CA 1.855 53.852 52.037 -0.066 0.000 0.643 271 A CB -0.997 17.946 19.000 -0.096 0.000 0.806 271 A HN 0.566 nan 8.150 nan 0.000 0.451 272 G N -1.009 107.773 108.800 -0.030 0.000 2.744 272 G HA2 0.259 4.221 3.960 0.003 0.000 0.211 272 G HA3 0.259 4.221 3.960 0.003 0.000 0.211 272 G C 0.392 175.291 174.900 -0.001 0.000 1.143 272 G CA 0.448 45.539 45.100 -0.015 0.000 0.788 272 G HN 0.266 nan 8.290 nan 0.000 0.534 273 V N 1.499 121.414 119.914 0.003 0.000 2.415 273 V HA 0.100 4.222 4.120 0.003 0.000 0.267 273 V C 0.587 176.719 176.094 0.064 0.000 1.042 273 V CA -0.819 61.495 62.300 0.024 0.000 1.000 273 V CB 0.880 32.712 31.823 0.015 0.000 1.015 273 V HN 0.447 nan 8.190 nan 0.000 0.478 274 E N 4.220 124.463 120.200 0.071 0.000 2.585 274 E HA 0.174 4.526 4.350 0.003 0.000 0.252 274 E C 1.340 178.007 176.600 0.112 0.000 0.981 274 E CA 0.902 57.349 56.400 0.077 0.000 0.943 274 E CB 0.120 29.860 29.700 0.068 0.000 0.923 274 E HN 1.030 nan 8.360 nan 0.000 0.486 275 G N 3.650 112.492 108.800 0.071 0.000 2.184 275 G HA2 -0.306 3.656 3.960 0.003 0.000 0.264 275 G HA3 -0.306 3.656 3.960 0.003 0.000 0.264 275 G C 0.538 175.476 174.900 0.065 0.000 0.975 275 G CA 0.429 45.559 45.100 0.049 0.000 0.642 275 G HN 0.567 nan 8.290 nan 0.000 0.536 276 L N 0.118 121.407 121.223 0.110 0.000 2.162 276 L HA 0.448 4.790 4.340 0.003 0.000 0.205 276 L C 1.499 178.414 176.870 0.076 0.000 1.086 276 L CA 1.612 56.525 54.840 0.122 0.000 0.778 276 L CB 0.116 42.260 42.059 0.140 0.000 0.928 276 L HN 0.418 nan 8.230 nan 0.000 0.446 277 C N 0.006 119.343 119.300 0.060 0.000 2.595 277 C HA 0.508 4.970 4.460 0.003 0.000 0.338 277 C C 0.223 175.252 174.990 0.064 0.000 1.219 277 C CA -1.257 57.798 59.018 0.061 0.000 1.811 277 C CB 1.109 28.867 27.740 0.030 0.000 2.313 277 C HN 0.592 nan 8.230 nan 0.000 0.499 278 N N 1.350 120.108 118.700 0.096 0.000 2.294 278 N HA 0.226 4.968 4.740 0.003 0.000 0.248 278 N C -2.172 173.387 175.510 0.082 0.000 1.300 278 N CA -1.197 51.909 53.050 0.094 0.000 0.925 278 N CB -0.679 37.883 38.487 0.124 0.000 1.188 278 N HN 0.263 nan 8.380 nan 0.000 0.512 279 P HA 0.046 nan 4.420 nan 0.000 0.222 279 P C 1.089 178.425 177.300 0.059 0.000 1.147 279 P CA 1.413 64.546 63.100 0.055 0.000 0.790 279 P CB -0.178 31.552 31.700 0.051 0.000 0.780 280 G N -1.183 107.690 108.800 0.122 0.000 2.650 280 G HA2 0.190 4.152 3.960 0.003 0.000 0.214 280 G HA3 0.190 4.152 3.960 0.003 0.000 0.214 280 G C 1.108 175.935 174.900 -0.121 0.000 1.136 280 G CA 0.497 45.675 45.100 0.130 0.000 0.789 280 G HN 0.411 nan 8.290 nan 0.000 0.536 281 G N -1.301 107.438 108.800 -0.102 0.000 2.131 281 G HA2 -0.224 3.738 3.960 0.003 0.000 0.223 281 G HA3 -0.224 3.738 3.960 0.003 0.000 0.223 281 G C 0.006 174.707 174.900 -0.332 0.000 0.990 281 G CA -0.259 44.704 45.100 -0.228 0.000 0.671 281 G HN 0.278 nan 8.290 nan 0.000 0.521 282 F N 0.409 120.376 119.950 0.027 0.000 2.404 282 F HA 0.566 5.094 4.527 0.003 0.000 0.339 282 F C 0.995 176.813 175.800 0.030 0.000 1.105 282 F CA -0.969 57.050 58.000 0.031 0.000 1.087 282 F CB 1.751 40.776 39.000 0.043 0.000 1.143 282 F HN -0.028 nan 8.300 nan 0.000 0.491 283 V N 5.069 125.104 119.914 0.202 0.000 2.485 283 V HA -0.018 4.104 4.120 0.003 0.000 0.287 283 V C 0.285 176.451 176.094 0.119 0.000 1.022 283 V CA -0.362 62.013 62.300 0.125 0.000 1.067 283 V CB 0.218 32.099 31.823 0.096 0.000 0.967 283 V HN 0.481 nan 8.190 nan 0.000 0.479 284 L N 7.058 128.333 121.223 0.088 0.000 2.325 284 L HA 0.402 4.744 4.340 0.003 0.000 0.284 284 L C 0.053 176.948 176.870 0.040 0.000 1.089 284 L CA -0.010 54.868 54.840 0.064 0.000 0.836 284 L CB 0.708 42.796 42.059 0.048 0.000 1.184 284 L HN 0.667 nan 8.230 nan 0.000 0.444 285 V N -0.639 119.299 119.914 0.040 0.000 3.046 285 V HA 0.670 4.792 4.120 0.003 0.000 0.316 285 V C -0.412 175.692 176.094 0.017 0.000 1.104 285 V CA -1.004 61.309 62.300 0.021 0.000 1.006 285 V CB 2.015 33.861 31.823 0.039 0.000 1.058 285 V HN 0.662 nan 8.190 nan 0.000 0.440 286 D N 0.527 120.934 120.400 0.011 0.000 2.478 286 D HA 0.224 4.866 4.640 0.003 0.000 0.274 286 D C 0.688 176.977 176.300 -0.018 0.000 1.234 286 D CA -0.320 53.687 54.000 0.012 0.000 1.069 286 D CB 0.396 41.230 40.800 0.056 0.000 1.113 286 D HN 0.672 nan 8.370 nan 0.000 0.571 287 E N -1.632 118.492 120.200 -0.127 0.000 2.418 287 E HA -0.118 4.234 4.350 0.003 0.000 0.197 287 E C 0.805 177.251 176.600 -0.257 0.000 1.026 287 E CA 0.594 56.863 56.400 -0.217 0.000 0.862 287 E CB -0.140 29.375 29.700 -0.309 0.000 0.799 287 E HN 0.429 nan 8.360 nan 0.000 0.518 288 H N -0.002 119.122 119.070 0.090 0.000 2.529 288 H HA 0.143 4.701 4.556 0.003 0.000 0.277 288 H C 0.329 175.794 175.328 0.228 0.000 1.004 288 H CA 0.234 56.372 56.048 0.151 0.000 1.167 288 H CB 0.640 30.504 29.762 0.171 0.000 1.445 288 H HN 0.090 nan 8.280 nan 0.000 0.554 289 Q N -0.518 119.410 119.800 0.213 0.000 2.424 289 Q HA -0.211 4.131 4.340 0.003 0.000 0.234 289 Q C 0.452 176.525 176.000 0.122 0.000 0.748 289 Q CA 0.605 56.539 55.803 0.218 0.000 1.286 289 Q CB -1.558 27.362 28.738 0.304 0.000 1.494 289 Q HN 0.520 nan 8.270 nan 0.000 0.683 290 R N 1.365 121.799 120.500 -0.111 0.000 2.297 290 R HA 0.384 4.726 4.340 0.003 0.000 0.308 290 R C 0.176 176.314 176.300 -0.271 0.000 1.029 290 R CA 0.320 56.046 56.100 -0.622 0.000 0.929 290 R CB 0.993 30.899 30.300 -0.657 0.000 1.046 290 R HN 0.143 nan 8.270 nan 0.000 0.461 291 S N 2.686 118.239 115.700 -0.246 0.000 2.558 291 S HA -0.037 4.435 4.470 0.003 0.000 0.291 291 S C 0.760 175.314 174.600 -0.076 0.000 1.306 291 S CA 0.305 58.458 58.200 -0.078 0.000 1.056 291 S CB 0.647 63.855 63.200 0.013 0.000 0.836 291 S HN 0.727 nan 8.310 nan 0.000 0.504 292 K N 2.780 123.154 120.400 -0.044 0.000 2.459 292 K HA 0.040 4.362 4.320 0.003 0.000 0.193 292 K C 1.717 178.258 176.600 -0.098 0.000 1.030 292 K CA 0.565 56.820 56.287 -0.053 0.000 1.026 292 K CB 0.078 32.560 32.500 -0.030 0.000 0.809 292 K HN 0.597 nan 8.250 nan 0.000 0.504 293 K N -0.396 119.923 120.400 -0.135 0.000 2.329 293 K HA 0.081 4.403 4.320 0.003 0.000 0.198 293 K C -0.479 175.801 176.600 -0.533 0.000 1.085 293 K CA 0.268 56.349 56.287 -0.345 0.000 0.961 293 K CB 0.556 32.807 32.500 -0.414 0.000 0.971 293 K HN -0.086 nan 8.250 nan 0.000 0.502 294 Y N -0.200 120.081 120.300 -0.031 0.000 2.326 294 Y HA 0.384 4.936 4.550 0.003 0.000 0.331 294 Y C 0.610 176.478 175.900 -0.054 0.000 0.962 294 Y CA -0.804 57.280 58.100 -0.026 0.000 1.167 294 Y CB 1.985 40.445 38.460 0.001 0.000 1.148 294 Y HN 0.038 nan 8.280 nan 0.000 0.463 295 A N 2.607 125.477 122.820 0.085 0.000 1.972 295 A HA -0.239 4.083 4.320 0.003 0.000 0.219 295 A C 1.484 179.131 177.584 0.105 0.000 1.169 295 A CA 1.911 53.973 52.037 0.041 0.000 0.635 295 A CB -0.684 18.352 19.000 0.061 0.000 0.810 295 A HN 0.962 nan 8.150 nan 0.000 0.446 296 N N -1.087 117.684 118.700 0.119 0.000 2.314 296 N HA 0.253 4.995 4.740 0.003 0.000 0.200 296 N C -0.249 175.423 175.510 0.271 0.000 1.135 296 N CA -0.191 52.932 53.050 0.122 0.000 0.835 296 N CB 0.120 38.461 38.487 -0.245 0.000 0.989 296 N HN 0.403 nan 8.380 nan 0.000 0.478 297 I N 1.238 121.915 120.570 0.179 0.000 2.382 297 I HA 0.345 4.517 4.170 0.003 0.000 0.286 297 I C -0.910 175.228 176.117 0.035 0.000 1.002 297 I CA -0.780 60.602 61.300 0.137 0.000 1.135 297 I CB 0.841 38.890 38.000 0.082 0.000 1.288 297 I HN -0.051 nan 8.210 nan 0.000 0.448 298 F N 4.148 124.143 119.950 0.075 0.000 2.557 298 F HA 0.845 5.374 4.527 0.004 0.000 0.336 298 F C 0.404 176.227 175.800 0.039 0.000 1.058 298 F CA -0.592 57.451 58.000 0.072 0.000 0.988 298 F CB 1.919 40.962 39.000 0.072 0.000 1.275 298 F HN 0.421 nan 8.300 nan 0.000 0.488 299 A N 0.714 123.675 122.820 0.235 0.000 2.594 299 A HA 0.942 5.264 4.320 0.003 0.000 0.295 299 A C -1.755 175.912 177.584 0.138 0.000 1.071 299 A CA -0.359 51.764 52.037 0.143 0.000 0.685 299 A CB 1.503 20.564 19.000 0.102 0.000 1.285 299 A HN 1.247 nan 8.150 nan 0.000 0.405 300 A N -0.123 122.757 122.820 0.102 0.000 2.612 300 A HA 1.024 5.346 4.320 0.003 0.000 0.293 300 A C 0.436 178.061 177.584 0.070 0.000 1.075 300 A CA 0.366 52.455 52.037 0.086 0.000 0.680 300 A CB 0.607 19.654 19.000 0.077 0.000 1.279 300 A HN 2.964 nan 8.150 nan 0.000 0.411 301 G N -0.357 108.478 108.800 0.059 0.000 2.584 301 G HA2 -0.090 3.872 3.960 0.003 0.000 0.229 301 G HA3 -0.090 3.872 3.960 0.003 0.000 0.229 301 G C 0.759 175.702 174.900 0.071 0.000 1.320 301 G CA 0.057 45.187 45.100 0.049 0.000 0.891 301 G HN 1.335 nan 8.290 nan 0.000 0.573 302 I N 1.560 122.172 120.570 0.070 0.000 2.423 302 I HA -0.166 4.006 4.170 0.003 0.000 0.254 302 I C 3.159 179.426 176.117 0.250 0.000 1.151 302 I CA 1.845 63.220 61.300 0.127 0.000 1.421 302 I CB -0.526 37.522 38.000 0.081 0.000 1.079 302 I HN 0.726 nan 8.210 nan 0.000 0.431 303 A N 1.298 124.230 122.820 0.186 0.000 2.076 303 A HA -0.110 4.212 4.320 0.003 0.000 0.220 303 A C 1.338 179.112 177.584 0.316 0.000 1.160 303 A CA 0.757 52.925 52.037 0.218 0.000 0.653 303 A CB -0.892 18.160 19.000 0.088 0.000 0.801 303 A HN 0.573 nan 8.150 nan 0.000 0.455 304 I N -3.472 117.235 120.570 0.228 0.000 2.764 304 I HA 0.625 4.797 4.170 0.003 0.000 0.294 304 I C 0.205 176.415 176.117 0.154 0.000 1.045 304 I CA -0.734 60.676 61.300 0.184 0.000 1.340 304 I CB 1.292 39.361 38.000 0.115 0.000 1.436 304 I HN 0.085 nan 8.210 nan 0.000 0.567 305 A N 6.786 129.685 122.820 0.131 0.000 2.328 305 A HA 0.718 5.040 4.320 0.003 0.000 0.284 305 A C -0.343 177.243 177.584 0.003 0.000 1.160 305 A CA -0.496 51.565 52.037 0.040 0.000 0.818 305 A CB 0.114 19.179 19.000 0.108 0.000 1.087 305 A HN 0.707 nan 8.150 nan 0.000 0.504 306 I N 3.547 124.086 120.570 -0.053 0.000 2.447 306 I HA 0.283 4.455 4.170 0.003 0.000 0.287 306 I C -2.240 173.861 176.117 -0.026 0.000 1.023 306 I CA -1.943 59.359 61.300 0.004 0.000 1.083 306 I CB 2.095 40.141 38.000 0.078 0.000 1.245 306 I HN 0.483 nan 8.210 nan 0.000 0.434 307 P HA 0.147 nan 4.420 nan 0.000 0.265 307 P C -2.379 174.885 177.300 -0.061 0.000 1.193 307 P CA -0.644 62.435 63.100 -0.035 0.000 0.765 307 P CB -0.285 31.396 31.700 -0.031 0.000 0.823 308 P HA 0.000 nan 4.420 nan 0.000 0.271 308 P C 0.397 177.648 177.300 -0.082 0.000 1.218 308 P CA -0.102 62.961 63.100 -0.063 0.000 0.780 308 P CB 0.772 32.451 31.700 -0.035 0.000 0.901 309 V N -1.785 118.064 119.914 -0.109 0.000 3.528 309 V HA 0.365 4.487 4.120 0.003 0.000 0.294 309 V C 0.517 176.565 176.094 -0.077 0.000 1.404 309 V CA 0.391 62.621 62.300 -0.117 0.000 1.065 309 V CB -0.437 31.271 31.823 -0.192 0.000 0.904 309 V HN 0.602 nan 8.190 nan 0.000 0.435 310 E N -0.306 119.864 120.200 -0.050 0.000 2.412 310 E HA 0.495 4.847 4.350 0.003 0.000 0.279 310 E C -1.465 175.129 176.600 -0.010 0.000 0.984 310 E CA -0.370 56.018 56.400 -0.020 0.000 0.788 310 E CB 2.566 32.269 29.700 0.004 0.000 1.277 310 E HN 0.138 nan 8.360 nan 0.000 0.455 311 T N 1.749 116.299 114.554 -0.007 0.000 3.008 311 T HA 0.320 4.672 4.350 0.003 0.000 0.328 311 T C -0.754 173.936 174.700 -0.017 0.000 1.020 311 T CA -0.360 61.734 62.100 -0.010 0.000 1.043 311 T CB 0.286 69.148 68.868 -0.009 0.000 1.010 311 T HN 0.501 nan 8.240 nan 0.000 0.466 312 T N 3.868 118.402 114.554 -0.034 0.000 2.913 312 T HA 0.443 4.795 4.350 0.003 0.000 0.287 312 T C -1.499 173.170 174.700 -0.052 0.000 1.008 312 T CA -1.588 60.471 62.100 -0.067 0.000 1.067 312 T CB 0.972 69.745 68.868 -0.159 0.000 0.996 312 T HN 0.212 nan 8.240 nan 0.000 0.513 313 P HA -0.064 nan 4.420 nan 0.000 0.216 313 P C 0.093 177.375 177.300 -0.029 0.000 1.157 313 P CA 0.675 63.757 63.100 -0.031 0.000 0.880 313 P CB -0.041 31.642 31.700 -0.028 0.000 0.791 314 V N 0.466 120.354 119.914 -0.042 0.000 2.394 314 V HA 0.267 4.388 4.120 0.003 0.000 0.282 314 V C -2.272 173.805 176.094 -0.029 0.000 1.031 314 V CA -2.289 59.994 62.300 -0.029 0.000 0.881 314 V CB 1.089 32.897 31.823 -0.025 0.000 0.982 314 V HN -0.091 nan 8.190 nan 0.000 0.451 315 P HA 0.104 nan 4.420 nan 0.000 0.261 315 P C -0.122 177.191 177.300 0.022 0.000 1.173 315 P CA 0.594 63.695 63.100 0.001 0.000 0.760 315 P CB 0.237 31.941 31.700 0.008 0.000 0.783 316 T N 0.234 114.809 114.554 0.036 0.000 2.841 316 T HA 0.813 5.165 4.350 0.003 0.000 0.296 316 T C -0.348 174.417 174.700 0.109 0.000 1.166 316 T CA -0.912 61.261 62.100 0.121 0.000 1.007 316 T CB 2.023 70.965 68.868 0.124 0.000 1.253 316 T HN 0.352 nan 8.240 nan 0.000 0.511 317 G N -0.592 108.306 108.800 0.163 0.000 2.605 317 G HA2 0.737 4.699 3.960 0.003 0.000 0.296 317 G HA3 0.737 4.699 3.960 0.003 0.000 0.296 317 G C -0.813 174.196 174.900 0.181 0.000 1.304 317 G CA -0.670 44.491 45.100 0.102 0.000 0.941 317 G HN 1.084 nan 8.290 nan 0.000 0.475 318 A N 1.150 124.055 122.820 0.142 0.000 2.327 318 A HA 0.807 5.129 4.320 0.003 0.000 0.283 318 A C -2.189 175.544 177.584 0.248 0.000 1.127 318 A CA -1.210 50.963 52.037 0.227 0.000 0.810 318 A CB 0.440 19.567 19.000 0.213 0.000 1.066 318 A HN 0.461 nan 8.150 nan 0.000 0.492 319 P HA 0.332 nan 4.420 nan 0.000 0.274 319 P C -1.052 176.367 177.300 0.200 0.000 1.231 319 P CA -0.241 62.997 63.100 0.230 0.000 0.790 319 P CB 0.509 32.363 31.700 0.256 0.000 0.951 320 K N 0.930 121.410 120.400 0.134 0.000 2.367 320 K HA 0.473 4.795 4.320 0.003 0.000 0.263 320 K C 0.200 176.810 176.600 0.017 0.000 1.000 320 K CA -0.491 55.829 56.287 0.056 0.000 0.891 320 K CB 1.059 33.600 32.500 0.069 0.000 1.117 320 K HN 0.491 nan 8.250 nan 0.000 0.443 321 T N -1.791 112.731 114.554 -0.054 0.000 2.938 321 T HA 0.364 4.716 4.350 0.003 0.000 0.285 321 T C 1.380 176.044 174.700 -0.061 0.000 1.028 321 T CA -0.659 61.409 62.100 -0.052 0.000 1.005 321 T CB 1.581 70.412 68.868 -0.061 0.000 1.157 321 T HN 0.446 nan 8.240 nan 0.000 0.550 322 G N -0.522 108.250 108.800 -0.047 0.000 2.491 322 G HA2 -0.246 3.716 3.960 0.003 0.000 0.218 322 G HA3 -0.246 3.716 3.960 0.003 0.000 0.218 322 G C 1.164 176.069 174.900 0.008 0.000 1.180 322 G CA 1.020 46.116 45.100 -0.006 0.000 0.774 322 G HN 0.796 nan 8.290 nan 0.000 0.562 323 Y N 0.446 120.636 120.300 -0.184 0.000 2.181 323 Y HA -0.064 4.487 4.550 0.003 0.000 0.288 323 Y C 2.853 178.605 175.900 -0.247 0.000 1.146 323 Y CA 2.199 60.066 58.100 -0.387 0.000 1.164 323 Y CB -0.120 38.038 38.460 -0.503 0.000 0.982 323 Y HN 0.215 nan 8.280 nan 0.000 0.515 324 M N -0.749 118.793 119.600 -0.098 0.000 2.175 324 M HA -0.161 4.321 4.480 0.003 0.000 0.264 324 M C 1.918 178.146 176.300 -0.121 0.000 1.063 324 M CA 1.686 56.904 55.300 -0.137 0.000 1.119 324 M CB -0.218 32.260 32.600 -0.202 0.000 1.377 324 M HN 0.358 nan 8.290 nan 0.000 0.415 325 I N 0.107 120.626 120.570 -0.085 0.000 2.179 325 I HA -0.286 3.886 4.170 0.003 0.000 0.242 325 I C 2.334 178.432 176.117 -0.032 0.000 1.088 325 I CA 1.362 62.641 61.300 -0.034 0.000 1.357 325 I CB -0.494 37.503 38.000 -0.005 0.000 1.051 325 I HN 0.322 nan 8.210 nan 0.000 0.409 326 E N 1.061 121.227 120.200 -0.058 0.000 2.118 326 E HA -0.183 4.169 4.350 0.003 0.000 0.195 326 E C 2.168 178.718 176.600 -0.084 0.000 0.992 326 E CA 1.755 58.135 56.400 -0.034 0.000 0.804 326 E CB -0.137 29.582 29.700 0.031 0.000 0.741 326 E HN 0.315 nan 8.360 nan 0.000 0.458 327 S N -0.210 115.377 115.700 -0.188 0.000 2.383 327 S HA -0.118 4.354 4.470 0.003 0.000 0.227 327 S C 1.934 176.508 174.600 -0.042 0.000 1.026 327 S CA 1.384 59.501 58.200 -0.140 0.000 0.981 327 S CB -0.247 62.850 63.200 -0.173 0.000 0.818 327 S HN 0.322 nan 8.310 nan 0.000 0.472 328 M N 0.711 120.297 119.600 -0.023 0.000 2.065 328 M HA -0.110 4.372 4.480 0.003 0.000 0.259 328 M C 2.213 178.540 176.300 0.044 0.000 1.069 328 M CA 1.332 56.648 55.300 0.027 0.000 1.110 328 M CB -0.881 31.741 32.600 0.036 0.000 1.328 328 M HN 0.155 nan 8.290 nan 0.000 0.405 329 V N -0.142 119.791 119.914 0.032 0.000 2.252 329 V HA -0.305 3.817 4.120 0.003 0.000 0.249 329 V C 2.575 178.686 176.094 0.029 0.000 1.056 329 V CA 2.331 64.653 62.300 0.036 0.000 1.022 329 V CB -0.870 30.979 31.823 0.043 0.000 0.641 329 V HN 0.563 nan 8.190 nan 0.000 0.445 330 S N -0.326 115.391 115.700 0.029 0.000 2.359 330 S HA -0.226 4.246 4.470 0.003 0.000 0.224 330 S C 2.119 176.746 174.600 0.046 0.000 1.035 330 S CA 1.842 60.064 58.200 0.036 0.000 1.018 330 S CB -0.393 62.824 63.200 0.028 0.000 0.876 330 S HN 0.632 nan 8.310 nan 0.000 0.448 331 A N 1.443 124.290 122.820 0.044 0.000 1.877 331 A HA 0.176 4.498 4.320 0.003 0.000 0.216 331 A C 2.518 180.160 177.584 0.096 0.000 1.186 331 A CA 1.997 54.079 52.037 0.075 0.000 0.620 331 A CB -1.500 17.551 19.000 0.084 0.000 0.822 331 A HN 0.816 nan 8.150 nan 0.000 0.443 332 A N -0.599 122.259 122.820 0.064 0.000 1.877 332 A HA -0.024 4.298 4.320 0.003 0.000 0.216 332 A C 2.249 179.679 177.584 -0.257 0.000 1.186 332 A CA 1.865 53.874 52.037 -0.048 0.000 0.620 332 A CB -1.032 17.980 19.000 0.021 0.000 0.822 332 A HN 0.409 nan 8.150 nan 0.000 0.443 333 V N -0.383 119.452 119.914 -0.131 0.000 2.287 333 V HA -0.319 3.803 4.120 0.003 0.000 0.248 333 V C 2.474 178.485 176.094 -0.138 0.000 1.053 333 V CA 2.597 64.806 62.300 -0.151 0.000 1.027 333 V CB -1.043 30.742 31.823 -0.063 0.000 0.646 333 V HN 0.883 nan 8.190 nan 0.000 0.447 334 H N 0.704 119.701 119.070 -0.123 0.000 2.319 334 H HA -0.171 4.387 4.556 0.003 0.000 0.299 334 H C 2.182 177.436 175.328 -0.123 0.000 1.092 334 H CA 2.479 58.472 56.048 -0.091 0.000 1.302 334 H CB -0.147 29.598 29.762 -0.028 0.000 1.373 334 H HN 0.559 nan 8.280 nan 0.000 0.497 335 N N -0.377 118.348 118.700 0.041 0.000 2.270 335 N HA -0.068 4.674 4.740 0.003 0.000 0.181 335 N C 1.778 177.144 175.510 -0.239 0.000 1.016 335 N CA 1.074 54.128 53.050 0.007 0.000 0.870 335 N CB 0.119 38.729 38.487 0.204 0.000 0.979 335 N HN 0.340 nan 8.380 nan 0.000 0.431 336 I N 1.334 121.568 120.570 -0.560 0.000 2.252 336 I HA -0.258 3.914 4.170 0.003 0.000 0.245 336 I C 2.495 178.278 176.117 -0.556 0.000 1.102 336 I CA 1.040 61.903 61.300 -0.727 0.000 1.385 336 I CB -0.131 37.350 38.000 -0.865 0.000 1.064 336 I HN 0.136 nan 8.210 nan 0.000 0.414 337 K N 1.434 121.579 120.400 -0.425 0.000 2.063 337 K HA -0.215 4.107 4.320 0.003 0.000 0.208 337 K C 2.193 178.621 176.600 -0.287 0.000 1.048 337 K CA 1.602 57.680 56.287 -0.348 0.000 0.928 337 K CB -0.139 32.182 32.500 -0.298 0.000 0.713 337 K HN 0.281 nan 8.250 nan 0.000 0.442 338 A N 1.406 124.053 122.820 -0.289 0.000 1.908 338 A HA -0.222 4.100 4.320 0.003 0.000 0.218 338 A C 1.735 179.256 177.584 -0.105 0.000 1.181 338 A CA 2.179 54.102 52.037 -0.191 0.000 0.627 338 A CB -0.799 18.108 19.000 -0.154 0.000 0.818 338 A HN 0.452 nan 8.150 nan 0.000 0.445 339 D N -0.132 120.207 120.400 -0.103 0.000 2.123 339 D HA -0.122 4.520 4.640 0.003 0.000 0.196 339 D C 1.686 177.985 176.300 -0.002 0.000 0.992 339 D CA 1.035 55.032 54.000 -0.005 0.000 0.833 339 D CB -0.267 40.571 40.800 0.063 0.000 0.954 339 D HN 0.436 nan 8.370 nan 0.000 0.455 340 L N 0.063 121.214 121.223 -0.120 0.000 2.549 340 L HA -0.036 4.306 4.340 0.003 0.000 0.229 340 L C 0.833 177.700 176.870 -0.006 0.000 1.158 340 L CA 0.940 55.739 54.840 -0.068 0.000 0.842 340 L CB -0.100 41.810 42.059 -0.249 0.000 0.952 340 L HN 0.037 nan 8.230 nan 0.000 0.452 341 E N -1.314 118.871 120.200 -0.025 0.000 2.812 341 E HA 0.220 4.572 4.350 0.003 0.000 0.211 341 E C 1.178 177.781 176.600 0.005 0.000 0.986 341 E CA 0.410 56.807 56.400 -0.005 0.000 1.119 341 E CB 1.017 30.699 29.700 -0.031 0.000 1.046 341 E HN 0.313 nan 8.360 nan 0.000 0.474 342 G N 1.965 110.777 108.800 0.020 0.000 2.417 342 G HA2 -0.356 3.606 3.960 0.003 0.000 0.233 342 G HA3 -0.356 3.606 3.960 0.003 0.000 0.233 342 G C 0.586 175.499 174.900 0.020 0.000 1.103 342 G CA 0.052 45.168 45.100 0.027 0.000 0.647 342 G HN 0.237 nan 8.290 nan 0.000 0.512 343 R N 1.111 121.613 120.500 0.005 0.000 2.734 343 R HA 0.451 4.793 4.340 0.003 0.000 0.266 343 R C 0.626 176.931 176.300 0.009 0.000 1.044 343 R CA 0.308 56.411 56.100 0.004 0.000 1.128 343 R CB 0.465 30.759 30.300 -0.010 0.000 1.010 343 R HN 0.267 nan 8.270 nan 0.000 0.461 344 K N 1.804 122.212 120.400 0.013 0.000 2.281 344 K HA 0.186 4.508 4.320 0.003 0.000 0.272 344 K C -0.331 176.271 176.600 0.002 0.000 1.048 344 K CA -0.348 55.942 56.287 0.005 0.000 0.898 344 K CB 1.090 33.583 32.500 -0.012 0.000 1.128 344 K HN 0.808 nan 8.250 nan 0.000 0.460 345 G N 3.148 111.964 108.800 0.028 0.000 2.305 345 G HA2 -0.044 3.918 3.960 0.003 0.000 0.243 345 G HA3 -0.044 3.918 3.960 0.003 0.000 0.243 345 G C 0.273 175.184 174.900 0.017 0.000 1.288 345 G CA -0.178 45.001 45.100 0.132 0.000 0.901 345 G HN 0.755 nan 8.290 nan 0.000 0.516 346 E N 0.608 120.868 120.200 0.100 0.000 2.498 346 E HA 0.004 4.356 4.350 0.003 0.000 0.203 346 E C 1.092 177.837 176.600 0.241 0.000 1.013 346 E CA -0.101 56.368 56.400 0.114 0.000 0.927 346 E CB 0.410 30.173 29.700 0.106 0.000 1.012 346 E HN 0.762 nan 8.360 nan 0.000 0.482 347 Q N 1.576 121.438 119.800 0.104 0.000 2.361 347 Q HA 0.065 4.407 4.340 0.003 0.000 0.276 347 Q C 0.067 176.153 176.000 0.144 0.000 1.022 347 Q CA 0.337 56.134 55.803 -0.009 0.000 0.898 347 Q CB 0.641 29.203 28.738 -0.294 0.000 1.246 347 Q HN 0.060 nan 8.270 nan 0.000 0.410 348 T N 0.110 114.691 114.554 0.045 0.000 2.883 348 T HA 0.285 4.637 4.350 0.003 0.000 0.284 348 T C 0.740 175.446 174.700 0.011 0.000 1.041 348 T CA -0.852 61.253 62.100 0.008 0.000 1.007 348 T CB 0.837 69.673 68.868 -0.053 0.000 1.220 348 T HN 0.815 nan 8.240 nan 0.000 0.552 349 M N 0.563 120.169 119.600 0.009 0.000 2.319 349 M HA 0.253 4.735 4.480 0.003 0.000 0.265 349 M C 1.106 177.416 176.300 0.016 0.000 1.068 349 M CA 1.963 57.271 55.300 0.013 0.000 1.118 349 M CB -1.093 31.523 32.600 0.026 0.000 1.395 349 M HN 1.224 nan 8.290 nan 0.000 0.435 350 G N -0.037 108.779 108.800 0.027 0.000 2.568 350 G HA2 -0.220 3.742 3.960 0.003 0.000 0.222 350 G HA3 -0.220 3.742 3.960 0.003 0.000 0.222 350 G C -0.477 174.468 174.900 0.075 0.000 1.321 350 G CA -0.260 44.868 45.100 0.047 0.000 0.893 350 G HN 0.361 nan 8.290 nan 0.000 0.569 351 T N 0.640 115.251 114.554 0.094 0.000 2.884 351 T HA 0.374 4.726 4.350 0.003 0.000 0.298 351 T C 0.234 175.039 174.700 0.175 0.000 0.998 351 T CA 0.696 62.876 62.100 0.133 0.000 1.124 351 T CB 0.930 69.870 68.868 0.120 0.000 0.931 351 T HN 0.698 nan 8.240 nan 0.000 0.531 352 W N 5.042 126.364 121.300 0.036 0.000 2.231 352 W HA 0.203 4.865 4.660 0.003 0.000 0.341 352 W C 0.403 176.953 176.519 0.052 0.000 1.298 352 W CA 0.120 57.490 57.345 0.041 0.000 1.266 352 W CB 0.336 29.812 29.460 0.026 0.000 1.172 352 W HN 0.774 nan 8.180 nan 0.000 0.568 353 N N 3.955 122.275 118.700 -0.633 0.000 2.710 353 N HA 0.660 5.402 4.740 0.003 0.000 0.257 353 N C -2.170 172.711 175.510 -1.049 0.000 1.327 353 N CA -0.951 51.756 53.050 -0.572 0.000 0.861 353 N CB 1.435 39.813 38.487 -0.183 0.000 1.532 353 N HN 0.535 nan 8.380 nan 0.000 0.499 354 A N 0.737 123.238 122.820 -0.532 0.000 2.359 354 A HA 0.673 4.995 4.320 0.003 0.000 0.303 354 A C -1.189 176.435 177.584 0.068 0.000 1.066 354 A CA -0.580 51.335 52.037 -0.202 0.000 0.730 354 A CB 1.418 20.473 19.000 0.092 0.000 1.211 354 A HN 0.412 nan 8.150 nan 0.000 0.439 355 V N 1.086 120.956 119.914 -0.074 0.000 2.638 355 V HA 0.627 4.749 4.120 0.003 0.000 0.306 355 V C -0.627 175.231 176.094 -0.393 0.000 1.052 355 V CA -0.552 61.615 62.300 -0.222 0.000 0.885 355 V CB 1.435 33.187 31.823 -0.118 0.000 0.999 355 V HN 1.133 nan 8.190 nan 0.000 0.424 356 C N 5.473 124.259 119.300 -0.856 0.000 2.686 356 C HA 0.796 5.258 4.460 0.003 0.000 0.318 356 C C -1.248 173.384 174.990 -0.597 0.000 1.160 356 C CA -0.622 57.990 59.018 -0.677 0.000 1.396 356 C CB 0.870 28.062 27.740 -0.912 0.000 1.924 356 C HN 0.787 nan 8.230 nan 0.000 0.471 357 F N 3.610 123.338 119.950 -0.371 0.000 2.520 357 F HA 0.722 5.251 4.527 0.003 0.000 0.322 357 F C 0.456 176.167 175.800 -0.148 0.000 1.103 357 F CA -0.309 57.523 58.000 -0.280 0.000 0.926 357 F CB 1.938 40.790 39.000 -0.247 0.000 1.154 357 F HN 0.813 nan 8.300 nan 0.000 0.453 358 A N 2.267 125.100 122.820 0.022 0.000 2.393 358 A HA 0.576 4.898 4.320 0.003 0.000 0.306 358 A C -1.788 175.893 177.584 0.162 0.000 1.050 358 A CA -0.604 51.507 52.037 0.124 0.000 0.724 358 A CB 1.392 20.485 19.000 0.156 0.000 1.248 358 A HN 0.594 nan 8.150 nan 0.000 0.424 359 D N 2.262 122.833 120.400 0.285 0.000 2.344 359 D HA 0.539 5.181 4.640 0.003 0.000 0.239 359 D C 0.218 176.938 176.300 0.699 0.000 1.064 359 D CA -0.386 53.862 54.000 0.413 0.000 0.829 359 D CB 1.567 42.536 40.800 0.282 0.000 1.129 359 D HN 0.301 nan 8.370 nan 0.000 0.506 360 M N 1.730 121.618 119.600 0.481 0.000 2.441 360 M HA 0.278 4.760 4.480 0.003 0.000 0.244 360 M C 1.242 177.801 176.300 0.432 0.000 1.122 360 M CA 0.388 55.947 55.300 0.431 0.000 1.041 360 M CB 0.631 33.406 32.600 0.292 0.000 1.438 360 M HN 0.694 nan 8.290 nan 0.000 0.484 361 G N -0.981 108.062 108.800 0.405 0.000 3.532 361 G HA2 -0.171 3.791 3.960 0.003 0.000 0.196 361 G HA3 -0.171 3.791 3.960 0.003 0.000 0.196 361 G C 0.700 175.447 174.900 -0.255 0.000 2.074 361 G CA 0.073 45.215 45.100 0.070 0.000 1.323 361 G HN 0.278 nan 8.290 nan 0.000 0.439 362 D N 1.393 121.638 120.400 -0.258 0.000 2.392 362 D HA 0.191 4.833 4.640 0.003 0.000 0.206 362 D C 1.211 177.324 176.300 -0.312 0.000 1.046 362 D CA 0.778 54.554 54.000 -0.374 0.000 0.865 362 D CB 0.734 41.443 40.800 -0.153 0.000 0.969 362 D HN 0.674 nan 8.370 nan 0.000 0.509 363 R N -0.669 119.723 120.500 -0.180 0.000 2.764 363 R HA 0.708 5.050 4.340 0.003 0.000 0.270 363 R C -0.300 175.884 176.300 -0.192 0.000 1.014 363 R CA -1.037 54.947 56.100 -0.194 0.000 0.904 363 R CB 1.294 31.389 30.300 -0.343 0.000 1.236 363 R HN -0.119 nan 8.270 nan 0.000 0.466 364 G N -0.504 108.084 108.800 -0.353 0.000 2.730 364 G HA2 0.738 4.700 3.960 0.003 0.000 0.289 364 G HA3 0.738 4.700 3.960 0.003 0.000 0.289 364 G C -1.618 173.051 174.900 -0.385 0.000 1.341 364 G CA -0.641 44.322 45.100 -0.230 0.000 0.932 364 G HN 0.691 nan 8.290 nan 0.000 0.481 365 A N -1.171 121.537 122.820 -0.187 0.000 2.374 365 A HA 1.014 5.336 4.320 0.003 0.000 0.317 365 A C -0.197 177.053 177.584 -0.556 0.000 1.094 365 A CA -0.042 51.837 52.037 -0.264 0.000 0.765 365 A CB 1.725 20.758 19.000 0.055 0.000 1.268 365 A HN 2.251 nan 8.150 nan 0.000 0.438 366 A N 0.532 122.826 122.820 -0.877 0.000 2.606 366 A HA 0.890 5.212 4.320 0.003 0.000 0.293 366 A C -0.989 176.062 177.584 -0.888 0.000 1.082 366 A CA -0.416 50.965 52.037 -1.093 0.000 0.685 366 A CB 0.880 18.884 19.000 -1.659 0.000 1.284 366 A HN 2.038 nan 8.150 nan 0.000 0.408 367 F N -0.684 118.883 119.950 -0.639 0.000 2.626 367 F HA 0.907 5.436 4.527 0.003 0.000 0.311 367 F C -1.320 174.359 175.800 -0.201 0.000 1.088 367 F CA -1.172 56.621 58.000 -0.344 0.000 0.949 367 F CB 1.469 40.381 39.000 -0.145 0.000 1.322 367 F HN 0.418 nan 8.300 nan 0.000 0.461 368 I N 2.282 123.006 120.570 0.257 0.000 2.533 368 I HA 0.729 4.901 4.170 0.003 0.000 0.290 368 I C -1.023 175.228 176.117 0.224 0.000 1.056 368 I CA -1.120 60.295 61.300 0.191 0.000 1.057 368 I CB 2.074 40.105 38.000 0.052 0.000 1.240 368 I HN 0.971 nan 8.210 nan 0.000 0.423 369 A N 8.321 131.276 122.820 0.225 0.000 2.381 369 A HA 0.896 5.218 4.320 0.003 0.000 0.299 369 A C -1.247 176.483 177.584 0.244 0.000 1.049 369 A CA -0.452 51.709 52.037 0.206 0.000 0.715 369 A CB 1.777 20.902 19.000 0.209 0.000 1.222 369 A HN 0.632 nan 8.150 nan 0.000 0.428 370 L N 0.451 121.799 121.223 0.209 0.000 2.612 370 L HA 0.757 5.099 4.340 0.003 0.000 0.256 370 L C -3.355 173.615 176.870 0.166 0.000 0.949 370 L CA -1.794 53.197 54.840 0.252 0.000 0.867 370 L CB 0.529 42.690 42.059 0.169 0.000 1.417 370 L HN 0.379 nan 8.230 nan 0.000 0.414 371 P HA 0.244 nan 4.420 nan 0.000 0.329 371 P C 0.528 177.963 177.300 0.226 0.000 1.319 371 P CA 0.051 63.310 63.100 0.265 0.000 0.742 371 P CB 0.767 32.552 31.700 0.142 0.000 1.564 372 Q N -1.330 118.436 119.800 -0.056 0.000 2.079 372 Q HA -0.041 4.301 4.340 0.003 0.000 0.200 372 Q C 0.124 175.915 176.000 -0.349 0.000 0.974 372 Q CA 1.078 56.469 55.803 -0.688 0.000 0.840 372 Q CB -0.286 27.659 28.738 -1.321 0.000 0.898 372 Q HN 0.115 nan 8.270 nan 0.000 0.430 373 L N 1.643 122.741 121.223 -0.209 0.000 2.375 373 L HA 0.269 4.611 4.340 0.003 0.000 0.271 373 L C -0.364 176.462 176.870 -0.073 0.000 1.107 373 L CA 0.363 55.120 54.840 -0.138 0.000 0.806 373 L CB 1.460 43.451 42.059 -0.112 0.000 1.146 373 L HN 0.029 nan 8.230 nan 0.000 0.447 374 K N 2.940 123.302 120.400 -0.062 0.000 2.118 374 K HA 0.458 4.780 4.320 0.003 0.000 0.264 374 K C -2.023 174.560 176.600 -0.028 0.000 1.000 374 K CA -1.489 54.776 56.287 -0.036 0.000 0.929 374 K CB 0.195 32.672 32.500 -0.037 0.000 1.021 374 K HN 0.435 nan 8.250 nan 0.000 0.463 375 P HA 0.165 nan 4.420 nan 0.000 0.275 375 P C -0.677 176.623 177.300 0.001 0.000 1.227 375 P CA -0.283 62.812 63.100 -0.009 0.000 0.781 375 P CB 0.705 32.401 31.700 -0.006 0.000 0.906 376 R N 1.307 121.813 120.500 0.010 0.000 2.546 376 R HA 0.294 4.636 4.340 0.003 0.000 0.266 376 R C 1.102 177.422 176.300 0.033 0.000 1.086 376 R CA -0.634 55.483 56.100 0.030 0.000 1.160 376 R CB 0.714 31.042 30.300 0.046 0.000 1.138 376 R HN 0.422 nan 8.270 nan 0.000 0.567 377 K N 0.047 120.474 120.400 0.046 0.000 2.211 377 K HA 0.119 4.441 4.320 0.003 0.000 0.201 377 K C -0.028 176.597 176.600 0.042 0.000 1.052 377 K CA 0.674 56.985 56.287 0.040 0.000 0.973 377 K CB 0.595 33.122 32.500 0.044 0.000 0.766 377 K HN 0.162 nan 8.250 nan 0.000 0.466 378 V N 1.549 121.495 119.914 0.054 0.000 2.612 378 V HA 0.158 4.280 4.120 0.003 0.000 0.301 378 V C -1.739 174.398 176.094 0.071 0.000 1.059 378 V CA -0.931 61.403 62.300 0.057 0.000 0.886 378 V CB 1.779 33.633 31.823 0.052 0.000 1.007 378 V HN 0.058 nan 8.190 nan 0.000 0.426 379 D N 3.506 123.947 120.400 0.068 0.000 2.429 379 D HA 0.555 5.197 4.640 0.003 0.000 0.255 379 D C -1.281 175.074 176.300 0.092 0.000 1.257 379 D CA 0.034 54.078 54.000 0.073 0.000 0.890 379 D CB 1.331 42.157 40.800 0.044 0.000 1.267 379 D HN 0.277 nan 8.370 nan 0.000 0.521 380 V N 3.082 123.072 119.914 0.127 0.000 2.656 380 V HA 0.595 4.717 4.120 0.003 0.000 0.307 380 V C -0.859 175.371 176.094 0.226 0.000 1.051 380 V CA -0.923 61.470 62.300 0.154 0.000 0.893 380 V CB 1.791 33.686 31.823 0.120 0.000 0.999 380 V HN 0.373 nan 8.190 nan 0.000 0.426 381 F N 3.301 123.304 119.950 0.088 0.000 2.529 381 F HA 0.855 5.384 4.527 0.003 0.000 0.320 381 F C 0.013 175.876 175.800 0.104 0.000 1.118 381 F CA -0.407 57.653 58.000 0.099 0.000 0.915 381 F CB 1.629 40.667 39.000 0.063 0.000 1.161 381 F HN 0.630 nan 8.300 nan 0.000 0.445 382 A N 5.014 127.735 122.820 -0.165 0.000 2.454 382 A HA 0.750 5.071 4.320 0.003 0.000 0.302 382 A C -2.413 175.144 177.584 -0.044 0.000 1.079 382 A CA -0.594 51.478 52.037 0.059 0.000 0.731 382 A CB 1.281 20.383 19.000 0.171 0.000 1.299 382 A HN 0.830 nan 8.150 nan 0.000 0.413 383 Y N 0.214 120.524 120.300 0.016 0.000 2.504 383 Y HA 0.633 5.185 4.550 0.003 0.000 0.344 383 Y C 0.070 175.963 175.900 -0.012 0.000 1.023 383 Y CA 0.513 58.593 58.100 -0.033 0.000 1.020 383 Y CB 2.064 40.597 38.460 0.122 0.000 1.282 383 Y HN 1.638 nan 8.280 nan 0.000 0.454 384 G N 4.290 112.678 108.800 -0.688 0.000 2.336 384 G HA2 0.062 4.024 3.960 0.003 0.000 0.300 384 G HA3 0.062 4.024 3.960 0.003 0.000 0.300 384 G C -0.698 173.976 174.900 -0.377 0.000 1.375 384 G CA -0.704 44.185 45.100 -0.352 0.000 0.885 384 G HN 0.739 nan 8.290 nan 0.000 0.599 385 R N -0.525 119.933 120.500 -0.069 0.000 2.096 385 R HA -0.066 4.275 4.340 0.003 0.000 0.235 385 R C 2.384 178.741 176.300 0.095 0.000 1.127 385 R CA 2.472 58.594 56.100 0.038 0.000 0.968 385 R CB -0.275 30.099 30.300 0.123 0.000 0.861 385 R HN 0.765 nan 8.270 nan 0.000 0.440 386 W N 0.101 121.431 121.300 0.049 0.000 2.374 386 W HA -0.090 4.571 4.660 0.003 0.000 0.288 386 W C 1.224 177.784 176.519 0.068 0.000 1.218 386 W CA 0.461 57.840 57.345 0.057 0.000 1.245 386 W CB -0.863 28.628 29.460 0.053 0.000 1.126 386 W HN -0.143 nan 8.180 nan 0.000 0.545 387 V N 1.932 121.302 119.914 -0.908 0.000 2.427 387 V HA -0.328 3.794 4.120 0.003 0.000 0.248 387 V C 2.901 178.873 176.094 -0.203 0.000 1.051 387 V CA 2.428 64.254 62.300 -0.789 0.000 1.048 387 V CB -1.410 29.836 31.823 -0.961 0.000 0.666 387 V HN 0.379 nan 8.190 nan 0.000 0.456 388 H N 0.326 119.269 119.070 -0.212 0.000 2.321 388 H HA -0.129 4.429 4.556 0.004 0.000 0.300 388 H C 2.204 177.518 175.328 -0.025 0.000 1.087 388 H CA 1.957 57.962 56.048 -0.072 0.000 1.319 388 H CB -0.054 29.689 29.762 -0.032 0.000 1.379 388 H HN 0.369 nan 8.280 nan 0.000 0.501 389 L N 0.621 121.663 121.223 -0.301 0.000 2.083 389 L HA -0.129 4.212 4.340 0.003 0.000 0.209 389 L C 3.191 179.976 176.870 -0.142 0.000 1.083 389 L CA 0.942 55.613 54.840 -0.281 0.000 0.752 389 L CB -0.563 41.480 42.059 -0.028 0.000 0.899 389 L HN 0.340 nan 8.230 nan 0.000 0.433 390 A N 0.331 123.130 122.820 -0.036 0.000 1.898 390 A HA -0.240 4.082 4.320 0.003 0.000 0.216 390 A C 2.336 179.841 177.584 -0.131 0.000 1.181 390 A CA 1.941 53.969 52.037 -0.015 0.000 0.620 390 A CB -0.355 18.713 19.000 0.113 0.000 0.819 390 A HN 0.268 nan 8.150 nan 0.000 0.442 391 K N -0.210 120.105 120.400 -0.141 0.000 2.026 391 K HA -0.066 4.256 4.320 0.003 0.000 0.208 391 K C 1.683 178.218 176.600 -0.108 0.000 1.048 391 K CA 1.722 57.928 56.287 -0.136 0.000 0.929 391 K CB -0.547 31.917 32.500 -0.059 0.000 0.713 391 K HN 0.145 nan 8.250 nan 0.000 0.439 392 V N 1.027 120.827 119.914 -0.191 0.000 2.332 392 V HA -0.279 3.842 4.120 0.003 0.000 0.248 392 V C 2.371 178.391 176.094 -0.123 0.000 1.055 392 V CA 2.108 64.293 62.300 -0.192 0.000 1.038 392 V CB -0.868 30.793 31.823 -0.270 0.000 0.651 392 V HN 0.540 nan 8.190 nan 0.000 0.450 393 A N -0.925 121.839 122.820 -0.094 0.000 1.898 393 A HA -0.192 4.130 4.320 0.003 0.000 0.216 393 A C 2.098 179.677 177.584 -0.008 0.000 1.181 393 A CA 1.768 53.773 52.037 -0.055 0.000 0.620 393 A CB -0.662 18.310 19.000 -0.046 0.000 0.819 393 A HN 0.507 nan 8.150 nan 0.000 0.442 394 F N 0.838 120.711 119.950 -0.129 0.000 2.134 394 F HA -0.137 4.392 4.527 0.003 0.000 0.299 394 F C 2.217 177.981 175.800 -0.060 0.000 1.097 394 F CA 2.034 60.005 58.000 -0.048 0.000 1.264 394 F CB -0.208 38.728 39.000 -0.106 0.000 1.001 394 F HN 0.458 nan 8.300 nan 0.000 0.479 395 E N 0.819 120.927 120.200 -0.154 0.000 2.049 395 E HA -0.347 4.005 4.350 0.003 0.000 0.198 395 E C 2.270 178.568 176.600 -0.504 0.000 1.007 395 E CA 2.031 58.040 56.400 -0.652 0.000 0.809 395 E CB -0.366 29.063 29.700 -0.451 0.000 0.749 395 E HN 0.561 nan 8.360 nan 0.000 0.450 396 K N -0.615 119.627 120.400 -0.263 0.000 2.155 396 K HA -0.203 4.119 4.320 0.003 0.000 0.203 396 K C 2.184 178.671 176.600 -0.189 0.000 1.052 396 K CA 1.207 57.376 56.287 -0.196 0.000 0.948 396 K CB -0.455 31.970 32.500 -0.126 0.000 0.728 396 K HN 0.220 nan 8.250 nan 0.000 0.448 397 Y N 0.762 120.881 120.300 -0.302 0.000 2.133 397 Y HA -0.180 4.371 4.550 0.003 0.000 0.287 397 Y C 1.909 177.595 175.900 -0.355 0.000 1.134 397 Y CA 1.731 59.634 58.100 -0.328 0.000 1.133 397 Y CB -0.527 37.729 38.460 -0.341 0.000 0.987 397 Y HN 0.096 nan 8.280 nan 0.000 0.502 398 F N 0.324 119.939 119.950 -0.557 0.000 2.134 398 F HA -0.234 4.295 4.527 0.004 0.000 0.299 398 F C 2.090 177.666 175.800 -0.373 0.000 1.097 398 F CA 1.784 59.500 58.000 -0.475 0.000 1.264 398 F CB -0.409 38.336 39.000 -0.426 0.000 1.001 398 F HN 0.075 nan 8.300 nan 0.000 0.479 399 I N -0.222 120.251 120.570 -0.161 0.000 2.202 399 I HA -0.290 3.882 4.170 0.003 0.000 0.242 399 I C 2.643 178.518 176.117 -0.403 0.000 1.091 399 I CA 1.465 62.690 61.300 -0.125 0.000 1.368 399 I CB -0.553 37.408 38.000 -0.065 0.000 1.058 399 I HN 0.066 nan 8.210 nan 0.000 0.410 400 R N 1.398 121.640 120.500 -0.431 0.000 2.083 400 R HA -0.208 4.134 4.340 0.003 0.000 0.237 400 R C 2.369 178.324 176.300 -0.574 0.000 1.137 400 R CA 1.559 57.373 56.100 -0.477 0.000 0.951 400 R CB -0.135 29.933 30.300 -0.388 0.000 0.851 400 R HN 0.148 nan 8.270 nan 0.000 0.434 401 K N -0.071 119.911 120.400 -0.695 0.000 2.103 401 K HA -0.118 4.204 4.320 0.003 0.000 0.207 401 K C 1.947 178.148 176.600 -0.665 0.000 1.048 401 K CA 1.290 57.130 56.287 -0.744 0.000 0.930 401 K CB -0.027 31.900 32.500 -0.955 0.000 0.716 401 K HN 0.289 nan 8.250 nan 0.000 0.444 402 M N 0.498 119.718 119.600 -0.632 0.000 2.460 402 M HA -0.098 4.384 4.480 0.003 0.000 0.263 402 M C 1.469 177.516 176.300 -0.421 0.000 1.071 402 M CA 1.339 56.362 55.300 -0.461 0.000 1.096 402 M CB -0.343 31.963 32.600 -0.490 0.000 1.408 402 M HN 0.050 nan 8.290 nan 0.000 0.463 403 K N -0.892 119.097 120.400 -0.686 0.000 2.242 403 K HA 0.168 4.490 4.320 0.003 0.000 0.200 403 K C 1.960 178.346 176.600 -0.357 0.000 1.050 403 K CA 0.544 56.358 56.287 -0.788 0.000 0.981 403 K CB 0.289 32.156 32.500 -1.056 0.000 0.795 403 K HN 0.233 nan 8.250 nan 0.000 0.477 404 M N 0.006 119.343 119.600 -0.440 0.000 2.357 404 M HA 0.082 4.564 4.480 0.003 0.000 0.266 404 M C 0.525 176.532 176.300 -0.488 0.000 1.095 404 M CA 0.739 55.819 55.300 -0.366 0.000 1.156 404 M CB 0.578 32.966 32.600 -0.354 0.000 1.365 404 M HN 0.280 nan 8.290 nan 0.000 0.447 405 G N -0.042 108.286 108.800 -0.787 0.000 2.406 405 G HA2 0.041 4.003 3.960 0.003 0.000 0.680 405 G HA3 0.041 4.003 3.960 0.003 0.000 0.680 405 G C -1.439 173.047 174.900 -0.690 0.000 1.338 405 G CA -1.213 43.230 45.100 -1.096 0.000 0.941 405 G HN 0.059 nan 8.290 nan 0.000 0.633 406 V N 0.685 120.283 119.914 -0.527 0.000 2.444 406 V HA 0.708 4.830 4.120 0.003 0.000 0.294 406 V C 0.869 176.897 176.094 -0.110 0.000 1.022 406 V CA 0.317 62.477 62.300 -0.234 0.000 0.850 406 V CB 1.402 33.171 31.823 -0.091 0.000 0.992 406 V HN 1.737 nan 8.190 nan 0.000 0.426 407 S N 1.286 116.926 115.700 -0.101 0.000 2.687 407 S HA 0.264 4.736 4.470 0.003 0.000 0.247 407 S C 0.272 174.855 174.600 -0.029 0.000 1.050 407 S CA -0.221 57.946 58.200 -0.055 0.000 1.063 407 S CB 0.427 63.586 63.200 -0.069 0.000 1.039 407 S HN 0.805 nan 8.310 nan 0.000 0.580 408 E N 1.278 121.461 120.200 -0.030 0.000 2.423 408 E HA 0.580 4.932 4.350 0.003 0.000 0.269 408 E C -3.457 173.164 176.600 0.036 0.000 0.948 408 E CA -2.385 54.013 56.400 -0.004 0.000 0.802 408 E CB -0.583 29.101 29.700 -0.027 0.000 1.339 408 E HN -0.088 nan 8.360 nan 0.000 0.445 409 P HA 0.119 nan 4.420 nan 0.000 0.265 409 P C 0.287 177.686 177.300 0.166 0.000 1.222 409 P CA -0.100 63.075 63.100 0.124 0.000 0.767 409 P CB -0.102 31.669 31.700 0.119 0.000 0.801 410 F N 3.892 123.888 119.950 0.075 0.000 2.027 410 F HA -0.262 4.267 4.527 0.003 0.000 0.297 410 F C 0.953 176.778 175.800 0.042 0.000 1.129 410 F CA 1.432 59.445 58.000 0.022 0.000 1.195 410 F CB -0.498 38.497 39.000 -0.007 0.000 0.960 410 F HN 0.247 nan 8.300 nan 0.000 0.485 411 Y N 1.678 122.307 120.300 0.548 0.000 3.180 411 Y HA 0.069 4.621 4.550 0.003 0.000 0.386 411 Y C 1.331 177.336 175.900 0.175 0.000 1.054 411 Y CA 0.243 58.617 58.100 0.457 0.000 2.020 411 Y CB -1.338 37.469 38.460 0.579 0.000 2.171 411 Y HN 0.326 nan 8.280 nan 0.000 0.415 412 E N -1.258 118.997 120.200 0.091 0.000 2.476 412 E HA -0.035 4.317 4.350 0.003 0.000 0.191 412 E C 1.507 178.070 176.600 -0.061 0.000 1.064 412 E CA 0.281 56.700 56.400 0.032 0.000 0.866 412 E CB 0.039 29.733 29.700 -0.011 0.000 0.952 412 E HN 0.210 nan 8.360 nan 0.000 0.492 413 K N 0.491 120.808 120.400 -0.138 0.000 2.218 413 K HA -0.107 4.215 4.320 0.003 0.000 0.205 413 K C 1.184 177.623 176.600 -0.269 0.000 1.046 413 K CA 1.329 57.440 56.287 -0.293 0.000 0.933 413 K CB -0.126 32.208 32.500 -0.276 0.000 0.728 413 K HN 0.175 nan 8.250 nan 0.000 0.454 414 V N 2.623 122.484 119.914 -0.089 0.000 3.330 414 V HA -0.174 3.948 4.120 0.003 0.000 0.273 414 V C 1.660 177.895 176.094 0.235 0.000 1.179 414 V CA 0.770 63.086 62.300 0.026 0.000 1.174 414 V CB -0.910 31.014 31.823 0.168 0.000 0.794 414 V HN 0.308 nan 8.190 nan 0.000 0.527 415 L N -0.781 120.503 121.223 0.102 0.000 2.549 415 L HA -0.041 4.301 4.340 0.003 0.000 0.230 415 L C 1.935 178.947 176.870 0.236 0.000 1.162 415 L CA 1.267 56.183 54.840 0.128 0.000 0.834 415 L CB -2.252 39.826 42.059 0.031 0.000 0.947 415 L HN 0.424 nan 8.230 nan 0.000 0.452 416 F N -0.758 119.176 119.950 -0.027 0.000 2.805 416 F HA 0.204 4.732 4.527 0.003 0.000 0.301 416 F C 1.501 177.288 175.800 -0.021 0.000 1.196 416 F CA -0.231 57.752 58.000 -0.028 0.000 1.439 416 F CB -1.067 37.916 39.000 -0.028 0.000 1.117 416 F HN 0.023 nan 8.300 nan 0.000 0.581 417 K N 0.670 121.138 120.400 0.114 0.000 2.242 417 K HA 0.202 4.523 4.320 0.003 0.000 0.200 417 K C 0.973 177.552 176.600 -0.036 0.000 1.050 417 K CA 0.570 56.806 56.287 -0.084 0.000 0.981 417 K CB -0.105 32.388 32.500 -0.013 0.000 0.795 417 K HN 0.371 nan 8.250 nan 0.000 0.477 418 M N 0.000 119.612 119.600 0.020 0.000 2.572 418 M HA 0.000 4.482 4.480 0.003 0.000 0.227 418 M CA 0.000 55.304 55.300 0.007 0.000 0.988 418 M CB 0.000 32.612 32.600 0.020 0.000 1.302 418 M HN 0.000 nan 8.290 nan 0.000 0.411