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 3hos_1_B DATA FIRST_RESID 5 DATA SEQUENCE VPNKEQTRTV LIFCFHLKKT AAESHRMLVE AFGEQVPTVK TCERWFQRFK DATA SEQUENCE SGDFDVDDKE HGKPPKRYED AELQALLDED DAQTQKQLAE QLEVSQQAVS DATA SEQUENCE NRLREMGKIQ KVGRWVPHEL NERQMERRKN TcEILLSRYK RKSFLHRIVT DATA SEQUENCE GDEKWIFFVN PKRKKSYVDP GQPATSTARP NRFGKKTMLC VWWDQSGVIY DATA SEQUENCE YELLKPGETV NAARYQQQLI NLNRALQRKR PEYQXXXXRV IFLHDNAPSH DATA SEQUENCE TARAVRDTLE TLNWEVLPHA AYSPDLAPSD YHLFASMGHA LAEQRFDSYE DATA SEQUENCE SVKKWLDEWF AAKDDEFYWR GIHKLPERWE KcVASDGKYF E 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.886 176.094 -0.346 0.000 1.182 5 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 5 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 6 P HA 0.750 nan 4.420 nan 0.000 0.310 6 P C -0.639 176.563 177.300 -0.162 0.000 1.292 6 P CA -0.318 62.571 63.100 -0.352 0.000 0.861 6 P CB 2.488 33.967 31.700 -0.368 0.000 1.337 7 N N 0.210 118.845 118.700 -0.109 0.000 2.196 7 N HA 0.192 4.928 4.740 -0.007 0.000 0.115 7 N C 0.471 175.977 175.510 -0.006 0.000 1.544 7 N CA -0.043 52.977 53.050 -0.049 0.000 1.134 7 N CB 0.504 38.964 38.487 -0.045 0.000 1.116 7 N HN 0.389 nan 8.380 nan 0.000 0.315 8 K N -1.498 118.911 120.400 0.014 0.000 2.601 8 K HA 0.212 4.527 4.320 -0.007 0.000 0.214 8 K C 1.128 177.768 176.600 0.066 0.000 1.628 8 K CA -0.036 56.285 56.287 0.057 0.000 1.036 8 K CB 1.481 34.020 32.500 0.066 0.000 1.352 8 K HN 0.447 nan 8.250 nan 0.000 0.607 9 E N 1.685 121.901 120.200 0.027 0.000 2.176 9 E HA -0.027 4.318 4.350 -0.007 0.000 0.194 9 E C 1.383 177.968 176.600 -0.026 0.000 0.947 9 E CA 0.263 56.670 56.400 0.012 0.000 0.960 9 E CB 0.259 29.966 29.700 0.013 0.000 1.002 9 E HN 0.145 nan 8.360 nan 0.000 0.479 10 Q N 0.575 120.357 119.800 -0.029 0.000 2.173 10 Q HA -0.172 4.164 4.340 -0.007 0.000 0.208 10 Q C 2.129 178.115 176.000 -0.023 0.000 0.989 10 Q CA 2.092 57.872 55.803 -0.038 0.000 0.872 10 Q CB -0.374 28.329 28.738 -0.058 0.000 0.909 10 Q HN 0.272 nan 8.270 nan 0.000 0.420 11 T N 0.743 115.289 114.554 -0.014 0.000 2.544 11 T HA -0.250 4.096 4.350 -0.007 0.000 0.264 11 T C 1.692 176.394 174.700 0.003 0.000 1.096 11 T CA 1.588 63.704 62.100 0.028 0.000 1.181 11 T CB -0.265 68.628 68.868 0.042 0.000 0.864 11 T HN 0.276 nan 8.240 nan 0.000 0.415 12 R N 0.601 121.043 120.500 -0.097 0.000 2.170 12 R HA -0.120 4.215 4.340 -0.007 0.000 0.242 12 R C 2.259 178.456 176.300 -0.171 0.000 1.145 12 R CA 1.680 57.584 56.100 -0.326 0.000 0.984 12 R CB -1.011 28.806 30.300 -0.806 0.000 0.869 12 R HN 0.401 nan 8.270 nan 0.000 0.455 13 T N 0.656 115.158 114.554 -0.087 0.000 2.699 13 T HA -0.129 4.217 4.350 -0.007 0.000 0.268 13 T C 1.882 176.602 174.700 0.032 0.000 1.036 13 T CA 1.713 63.792 62.100 -0.035 0.000 1.147 13 T CB -0.201 68.649 68.868 -0.031 0.000 0.862 13 T HN 0.081 nan 8.240 nan 0.000 0.446 14 V N 1.198 121.159 119.914 0.077 0.000 2.392 14 V HA -0.144 3.972 4.120 -0.007 0.000 0.249 14 V C 2.354 178.602 176.094 0.257 0.000 1.059 14 V CA 1.392 63.799 62.300 0.178 0.000 1.051 14 V CB -0.675 31.273 31.823 0.208 0.000 0.658 14 V HN 0.354 nan 8.190 nan 0.000 0.455 15 L N -0.665 120.694 121.223 0.226 0.000 2.201 15 L HA -0.069 4.267 4.340 -0.007 0.000 0.212 15 L C 2.131 179.115 176.870 0.189 0.000 1.105 15 L CA 1.618 56.682 54.840 0.374 0.000 0.775 15 L CB -0.664 41.705 42.059 0.516 0.000 0.913 15 L HN 0.265 nan 8.230 nan 0.000 0.440 16 I N -1.922 118.607 120.570 -0.069 0.000 2.179 16 I HA -0.316 3.850 4.170 -0.007 0.000 0.242 16 I C 2.416 178.534 176.117 0.003 0.000 1.088 16 I CA 1.196 62.230 61.300 -0.443 0.000 1.357 16 I CB -0.518 37.274 38.000 -0.347 0.000 1.051 16 I HN 0.141 nan 8.210 nan 0.000 0.409 17 F N 1.813 121.773 119.950 0.015 0.000 2.065 17 F HA -0.300 4.223 4.527 -0.007 0.000 0.298 17 F C 2.650 178.518 175.800 0.114 0.000 1.112 17 F CA 1.477 59.533 58.000 0.094 0.000 1.212 17 F CB -0.719 38.322 39.000 0.068 0.000 0.975 17 F HN 0.119 nan 8.300 nan 0.000 0.476 18 C N 0.023 119.408 119.300 0.142 0.000 2.413 18 C HA -0.220 4.236 4.460 -0.007 0.000 0.276 18 C C 2.639 177.661 174.990 0.053 0.000 1.248 18 C CA 1.042 60.112 59.018 0.088 0.000 1.742 18 C CB -1.896 26.033 27.740 0.316 0.000 2.017 18 C HN 0.626 nan 8.230 nan 0.000 0.481 19 F N 0.693 120.516 119.950 -0.211 0.000 2.236 19 F HA -0.214 4.309 4.527 -0.007 0.000 0.302 19 F C 2.522 178.044 175.800 -0.463 0.000 1.073 19 F CA 1.855 59.512 58.000 -0.572 0.000 1.336 19 F CB -0.418 37.940 39.000 -1.070 0.000 1.040 19 F HN 0.434 nan 8.300 nan 0.000 0.507 20 H N -0.475 118.517 119.070 -0.130 0.000 2.562 20 H HA 0.216 4.768 4.556 -0.007 0.000 0.267 20 H C 1.760 176.946 175.328 -0.238 0.000 0.959 20 H CA 0.764 56.709 56.048 -0.172 0.000 1.204 20 H CB 0.018 29.724 29.762 -0.094 0.000 1.430 20 H HN 0.310 nan 8.280 nan 0.000 0.545 21 L N 0.411 121.522 121.223 -0.186 0.000 2.653 21 L HA 0.072 4.407 4.340 -0.007 0.000 0.232 21 L C 0.769 177.558 176.870 -0.134 0.000 1.169 21 L CA 0.186 54.904 54.840 -0.203 0.000 0.951 21 L CB 0.088 41.952 42.059 -0.325 0.000 1.181 21 L HN 0.073 nan 8.230 nan 0.000 0.460 22 K N -1.407 118.899 120.400 -0.157 0.000 3.596 22 K HA -0.158 4.158 4.320 -0.007 0.000 0.295 22 K C -0.040 176.538 176.600 -0.037 0.000 1.230 22 K CA 1.045 57.251 56.287 -0.135 0.000 1.029 22 K CB -0.821 31.615 32.500 -0.107 0.000 1.303 22 K HN 0.214 nan 8.250 nan 0.000 0.442 23 K N 2.463 122.864 120.400 0.003 0.000 2.436 23 K HA 0.008 4.324 4.320 -0.007 0.000 0.282 23 K C 0.618 177.281 176.600 0.105 0.000 1.044 23 K CA 0.540 56.851 56.287 0.039 0.000 1.028 23 K CB 0.777 33.300 32.500 0.037 0.000 0.919 23 K HN 0.245 nan 8.250 nan 0.000 0.474 24 T N 0.856 115.430 114.554 0.033 0.000 2.906 24 T HA 0.081 4.426 4.350 -0.007 0.000 0.320 24 T C 1.662 176.206 174.700 -0.259 0.000 1.088 24 T CA 0.302 62.392 62.100 -0.015 0.000 1.120 24 T CB 0.768 69.611 68.868 -0.041 0.000 1.000 24 T HN 0.546 nan 8.240 nan 0.000 0.550 25 A N 4.534 126.927 122.820 -0.711 0.000 1.891 25 A HA -0.118 4.198 4.320 -0.007 0.000 0.221 25 A C 2.774 180.081 177.584 -0.461 0.000 1.394 25 A CA 3.414 54.689 52.037 -1.270 0.000 0.730 25 A CB -1.835 16.670 19.000 -0.826 0.000 0.845 25 A HN 1.729 nan 8.150 nan 0.000 0.471 26 A N -1.158 121.516 122.820 -0.243 0.000 1.927 26 A HA -0.290 4.026 4.320 -0.007 0.000 0.220 26 A C 1.948 179.495 177.584 -0.063 0.000 1.185 26 A CA 2.650 54.622 52.037 -0.109 0.000 0.639 26 A CB -0.787 18.154 19.000 -0.097 0.000 0.820 26 A HN 0.744 nan 8.150 nan 0.000 0.451 27 E N -0.065 120.089 120.200 -0.076 0.000 2.086 27 E HA -0.176 4.169 4.350 -0.007 0.000 0.200 27 E C 2.260 178.867 176.600 0.012 0.000 1.012 27 E CA 1.846 58.228 56.400 -0.030 0.000 0.812 27 E CB -0.198 29.486 29.700 -0.027 0.000 0.743 27 E HN 0.594 nan 8.360 nan 0.000 0.453 28 S N -1.217 114.490 115.700 0.013 0.000 2.355 28 S HA -0.197 4.269 4.470 -0.007 0.000 0.222 28 S C 1.757 176.432 174.600 0.125 0.000 1.031 28 S CA 1.261 59.514 58.200 0.088 0.000 0.993 28 S CB -0.551 62.745 63.200 0.160 0.000 0.859 28 S HN 0.522 nan 8.310 nan 0.000 0.453 29 H N 1.874 120.945 119.070 0.003 0.000 2.353 29 H HA -0.121 4.431 4.556 -0.007 0.000 0.298 29 H C 2.319 177.653 175.328 0.011 0.000 1.103 29 H CA 1.696 57.759 56.048 0.025 0.000 1.293 29 H CB 0.038 29.807 29.762 0.013 0.000 1.372 29 H HN 0.249 nan 8.280 nan 0.000 0.501 30 R N -0.045 120.584 120.500 0.215 0.000 2.112 30 R HA -0.215 4.120 4.340 -0.007 0.000 0.242 30 R C 2.548 178.903 176.300 0.091 0.000 1.137 30 R CA 2.271 58.437 56.100 0.110 0.000 0.944 30 R CB -0.413 29.900 30.300 0.022 0.000 0.857 30 R HN 0.477 nan 8.270 nan 0.000 0.435 31 M N 0.334 119.967 119.600 0.055 0.000 2.064 31 M HA -0.126 4.350 4.480 -0.007 0.000 0.260 31 M C 2.260 178.528 176.300 -0.053 0.000 1.073 31 M CA 1.205 56.503 55.300 -0.003 0.000 1.124 31 M CB -0.638 31.962 32.600 0.000 0.000 1.326 31 M HN 0.050 nan 8.290 nan 0.000 0.410 32 L N 0.859 122.066 121.223 -0.026 0.000 2.011 32 L HA -0.212 4.124 4.340 -0.007 0.000 0.225 32 L C 2.503 179.330 176.870 -0.072 0.000 1.084 32 L CA 1.981 56.776 54.840 -0.076 0.000 0.791 32 L CB -1.139 40.910 42.059 -0.017 0.000 0.898 32 L HN 0.270 nan 8.230 nan 0.000 0.440 33 V N 0.586 120.519 119.914 0.031 0.000 2.220 33 V HA -0.321 3.794 4.120 -0.007 0.000 0.246 33 V C 2.588 178.704 176.094 0.037 0.000 1.049 33 V CA 2.395 64.744 62.300 0.083 0.000 1.003 33 V CB -0.758 31.202 31.823 0.228 0.000 0.634 33 V HN 0.850 nan 8.190 nan 0.000 0.444 34 E N 0.439 120.652 120.200 0.021 0.000 2.265 34 E HA -0.144 4.202 4.350 -0.007 0.000 0.196 34 E C 2.008 178.558 176.600 -0.082 0.000 0.996 34 E CA 1.390 57.784 56.400 -0.010 0.000 0.832 34 E CB -0.530 29.167 29.700 -0.006 0.000 0.756 34 E HN 0.673 nan 8.360 nan 0.000 0.491 35 A N 0.569 123.264 122.820 -0.209 0.000 1.873 35 A HA -0.052 4.263 4.320 -0.007 0.000 0.215 35 A C 1.423 178.713 177.584 -0.490 0.000 1.186 35 A CA 1.405 53.160 52.037 -0.470 0.000 0.616 35 A CB -0.352 18.147 19.000 -0.834 0.000 0.823 35 A HN 0.325 nan 8.150 nan 0.000 0.442 36 F N -1.883 118.083 119.950 0.027 0.000 2.495 36 F HA 0.519 5.042 4.527 -0.007 0.000 0.271 36 F C 1.222 177.035 175.800 0.021 0.000 0.889 36 F CA 0.135 58.146 58.000 0.019 0.000 1.129 36 F CB -0.440 38.567 39.000 0.013 0.000 1.169 36 F HN 0.365 nan 8.300 nan 0.000 0.781 37 G N -0.615 108.318 108.800 0.222 0.000 2.489 37 G HA2 0.318 4.273 3.960 -0.007 0.000 0.291 37 G HA3 0.318 4.273 3.960 -0.007 0.000 0.291 37 G C -0.454 174.516 174.900 0.118 0.000 1.487 37 G CA -0.454 44.725 45.100 0.132 0.000 0.795 37 G HN -0.022 nan 8.290 nan 0.000 0.513 38 E N -0.239 120.017 120.200 0.092 0.000 2.171 38 E HA -0.142 4.204 4.350 -0.007 0.000 0.197 38 E C 1.310 177.962 176.600 0.087 0.000 0.997 38 E CA 1.388 57.845 56.400 0.095 0.000 0.810 38 E CB -0.060 29.688 29.700 0.079 0.000 0.738 38 E HN 0.452 nan 8.360 nan 0.000 0.467 39 Q N 0.254 120.100 119.800 0.076 0.000 2.514 39 Q HA 0.236 4.572 4.340 -0.007 0.000 0.243 39 Q C -0.976 175.063 176.000 0.064 0.000 1.339 39 Q CA 0.214 56.054 55.803 0.062 0.000 0.879 39 Q CB 0.304 29.071 28.738 0.049 0.000 1.625 39 Q HN 0.045 nan 8.270 nan 0.000 0.542 40 V N 1.351 121.300 119.914 0.059 0.000 3.279 40 V HA 0.489 4.604 4.120 -0.007 0.000 0.296 40 V C -2.285 173.824 176.094 0.025 0.000 1.470 40 V CA -1.823 60.504 62.300 0.045 0.000 1.065 40 V CB 2.456 34.307 31.823 0.048 0.000 1.124 40 V HN 0.537 nan 8.190 nan 0.000 0.461 41 P HA 0.248 nan 4.420 nan 0.000 0.271 41 P C -0.290 177.017 177.300 0.012 0.000 1.233 41 P CA 0.116 63.240 63.100 0.039 0.000 0.789 41 P CB 0.240 31.996 31.700 0.093 0.000 0.951 42 T N -2.409 112.209 114.554 0.106 0.000 2.698 42 T HA 0.049 4.394 4.350 -0.007 0.000 0.295 42 T C 1.206 176.107 174.700 0.335 0.000 1.007 42 T CA -0.267 61.968 62.100 0.225 0.000 0.980 42 T CB 0.214 69.165 68.868 0.139 0.000 1.036 42 T HN 0.190 nan 8.240 nan 0.000 0.526 43 V N 0.737 120.897 119.914 0.409 0.000 2.255 43 V HA -0.037 4.079 4.120 -0.007 0.000 0.243 43 V C 2.737 178.923 176.094 0.155 0.000 1.038 43 V CA 2.484 64.987 62.300 0.338 0.000 1.008 43 V CB -0.948 30.880 31.823 0.009 0.000 0.645 43 V HN 0.985 nan 8.190 nan 0.000 0.449 44 K N 1.007 121.456 120.400 0.082 0.000 2.030 44 K HA -0.257 4.058 4.320 -0.007 0.000 0.222 44 K C 2.126 178.744 176.600 0.029 0.000 1.056 44 K CA 3.156 59.461 56.287 0.031 0.000 0.957 44 K CB -1.474 31.030 32.500 0.007 0.000 0.727 44 K HN 0.735 nan 8.250 nan 0.000 0.452 45 T N -1.003 113.576 114.554 0.041 0.000 2.680 45 T HA -0.282 4.063 4.350 -0.007 0.000 0.268 45 T C 2.359 177.134 174.700 0.125 0.000 1.033 45 T CA 1.791 63.897 62.100 0.010 0.000 1.152 45 T CB -1.429 67.495 68.868 0.093 0.000 0.859 45 T HN 0.336 nan 8.240 nan 0.000 0.452 46 C N 1.712 121.153 119.300 0.235 0.000 2.440 46 C HA 0.016 4.472 4.460 -0.007 0.000 0.278 46 C C 2.882 178.004 174.990 0.220 0.000 1.295 46 C CA 0.365 59.573 59.018 0.316 0.000 1.738 46 C CB -1.148 26.714 27.740 0.203 0.000 1.987 46 C HN 0.635 nan 8.230 nan 0.000 0.492 47 E N 0.754 121.004 120.200 0.084 0.000 2.051 47 E HA -0.211 4.135 4.350 -0.007 0.000 0.192 47 E C 2.344 179.004 176.600 0.100 0.000 0.991 47 E CA 1.114 57.551 56.400 0.061 0.000 0.799 47 E CB -0.199 29.510 29.700 0.014 0.000 0.748 47 E HN 0.556 nan 8.360 nan 0.000 0.449 48 R N 0.007 120.509 120.500 0.003 0.000 2.080 48 R HA -0.147 4.189 4.340 -0.007 0.000 0.236 48 R C 2.042 178.264 176.300 -0.131 0.000 1.137 48 R CA 1.741 57.767 56.100 -0.123 0.000 0.943 48 R CB -0.323 29.807 30.300 -0.284 0.000 0.846 48 R HN 0.293 nan 8.270 nan 0.000 0.431 49 W N -0.295 120.939 121.300 -0.111 0.000 2.315 49 W HA -0.245 4.410 4.660 -0.007 0.000 0.323 49 W C 2.007 178.177 176.519 -0.582 0.000 1.233 49 W CA 0.459 57.582 57.345 -0.369 0.000 1.267 49 W CB -0.433 28.915 29.460 -0.187 0.000 1.160 49 W HN 0.034 nan 8.180 nan 0.000 0.474 50 F N 0.500 120.455 119.950 0.007 0.000 2.091 50 F HA -0.320 4.203 4.527 -0.007 0.000 0.299 50 F C 2.644 178.513 175.800 0.115 0.000 1.103 50 F CA 2.205 60.338 58.000 0.222 0.000 1.228 50 F CB -1.425 37.786 39.000 0.353 0.000 0.984 50 F HN -0.013 nan 8.300 nan 0.000 0.477 51 Q N 0.100 120.046 119.800 0.244 0.000 2.096 51 Q HA -0.305 4.031 4.340 -0.007 0.000 0.208 51 Q C 2.499 178.512 176.000 0.022 0.000 0.993 51 Q CA 2.174 58.047 55.803 0.118 0.000 0.862 51 Q CB -0.266 28.500 28.738 0.046 0.000 0.915 51 Q HN 0.329 nan 8.270 nan 0.000 0.416 52 R N -0.904 119.545 120.500 -0.085 0.000 2.096 52 R HA -0.148 4.188 4.340 -0.007 0.000 0.235 52 R C 2.042 178.283 176.300 -0.098 0.000 1.127 52 R CA 1.462 57.484 56.100 -0.129 0.000 0.968 52 R CB -0.130 30.064 30.300 -0.178 0.000 0.861 52 R HN 0.233 nan 8.270 nan 0.000 0.440 53 F N 1.048 120.917 119.950 -0.136 0.000 2.084 53 F HA -0.070 4.452 4.527 -0.007 0.000 0.296 53 F C 2.110 177.643 175.800 -0.446 0.000 1.111 53 F CA 1.201 58.896 58.000 -0.509 0.000 1.224 53 F CB -0.777 37.524 39.000 -1.165 0.000 0.991 53 F HN -0.078 nan 8.300 nan 0.000 0.471 54 K N 0.214 120.644 120.400 0.051 0.000 2.077 54 K HA -0.229 4.087 4.320 -0.007 0.000 0.213 54 K C 2.063 178.732 176.600 0.114 0.000 1.051 54 K CA 2.125 58.547 56.287 0.225 0.000 0.929 54 K CB -0.705 31.944 32.500 0.249 0.000 0.715 54 K HN 0.137 nan 8.250 nan 0.000 0.451 55 S N -0.504 115.227 115.700 0.051 0.000 2.419 55 S HA -0.046 4.420 4.470 -0.007 0.000 0.233 55 S C 1.077 175.678 174.600 0.002 0.000 1.016 55 S CA 1.056 59.268 58.200 0.020 0.000 0.974 55 S CB -0.027 63.167 63.200 -0.010 0.000 0.786 55 S HN 0.632 nan 8.310 nan 0.000 0.492 56 G N 1.517 110.303 108.800 -0.022 0.000 2.932 56 G HA2 -0.011 3.944 3.960 -0.007 0.000 0.180 56 G HA3 -0.011 3.944 3.960 -0.007 0.000 0.180 56 G C -0.795 174.020 174.900 -0.142 0.000 1.072 56 G CA -0.192 44.889 45.100 -0.030 0.000 0.997 56 G HN 0.436 nan 8.290 nan 0.000 0.541 57 D N -0.485 119.826 120.400 -0.148 0.000 2.727 57 D HA 0.912 5.548 4.640 -0.007 0.000 0.264 57 D C -0.302 175.902 176.300 -0.160 0.000 1.101 57 D CA -0.499 53.277 54.000 -0.373 0.000 1.122 57 D CB 1.500 42.197 40.800 -0.171 0.000 1.390 57 D HN 0.897 nan 8.370 nan 0.000 0.606 58 F N -1.098 118.960 119.950 0.181 0.000 2.689 58 F HA 0.208 4.731 4.527 -0.007 0.000 0.314 58 F C -1.384 174.504 175.800 0.147 0.000 1.068 58 F CA -1.368 56.736 58.000 0.172 0.000 1.023 58 F CB -0.030 39.006 39.000 0.060 0.000 1.264 58 F HN 0.133 nan 8.300 nan 0.000 0.474 59 D N 2.516 123.124 120.400 0.347 0.000 2.429 59 D HA 0.288 4.923 4.640 -0.007 0.000 0.253 59 D C 0.893 177.344 176.300 0.252 0.000 1.294 59 D CA 0.203 54.367 54.000 0.273 0.000 1.063 59 D CB 0.911 41.834 40.800 0.204 0.000 1.096 59 D HN 0.452 nan 8.370 nan 0.000 0.516 60 V N 2.895 122.986 119.914 0.296 0.000 2.490 60 V HA -0.043 4.073 4.120 -0.007 0.000 0.250 60 V C 0.989 177.161 176.094 0.130 0.000 1.061 60 V CA 1.462 63.896 62.300 0.223 0.000 1.064 60 V CB -0.505 31.461 31.823 0.237 0.000 0.670 60 V HN 0.716 nan 8.190 nan 0.000 0.461 61 D N -1.726 118.751 120.400 0.128 0.000 2.842 61 D HA 0.028 4.664 4.640 -0.007 0.000 0.248 61 D C -1.641 174.716 176.300 0.096 0.000 1.140 61 D CA -0.576 53.478 54.000 0.089 0.000 0.728 61 D CB 1.502 42.334 40.800 0.054 0.000 1.595 61 D HN 0.044 nan 8.370 nan 0.000 0.450 62 D N 1.777 122.229 120.400 0.087 0.000 2.506 62 D HA -0.029 4.607 4.640 -0.007 0.000 0.234 62 D C -0.178 176.147 176.300 0.042 0.000 1.143 62 D CA 0.443 54.495 54.000 0.086 0.000 0.871 62 D CB 0.814 41.656 40.800 0.071 0.000 1.190 62 D HN 0.089 nan 8.370 nan 0.000 0.459 63 K N 2.469 122.907 120.400 0.063 0.000 2.185 63 K HA 0.040 4.356 4.320 -0.007 0.000 0.271 63 K C -0.035 176.594 176.600 0.048 0.000 1.013 63 K CA -0.310 56.004 56.287 0.046 0.000 0.943 63 K CB 0.715 33.241 32.500 0.043 0.000 0.998 63 K HN 0.545 nan 8.250 nan 0.000 0.468 64 E N 2.862 123.072 120.200 0.015 0.000 2.652 64 E HA -0.127 4.219 4.350 -0.007 0.000 0.255 64 E C -0.306 176.359 176.600 0.107 0.000 0.952 64 E CA 0.646 57.048 56.400 0.004 0.000 0.947 64 E CB 0.273 29.977 29.700 0.005 0.000 0.912 64 E HN 0.462 nan 8.360 nan 0.000 0.489 65 H N 1.670 120.737 119.070 -0.005 0.000 2.294 65 H HA 0.304 4.856 4.556 -0.007 0.000 0.318 65 H C 0.549 175.870 175.328 -0.012 0.000 1.644 65 H CA -0.602 55.441 56.048 -0.009 0.000 1.466 65 H CB 0.554 30.312 29.762 -0.007 0.000 1.735 65 H HN 0.641 nan 8.280 nan 0.000 0.676 66 G N -0.087 108.790 108.800 0.128 0.000 2.415 66 G HA2 0.400 4.356 3.960 -0.007 0.000 0.269 66 G HA3 0.400 4.356 3.960 -0.007 0.000 0.269 66 G C -1.013 173.918 174.900 0.051 0.000 1.209 66 G CA -0.598 44.533 45.100 0.051 0.000 0.835 66 G HN 0.562 nan 8.290 nan 0.000 0.534 67 K N 1.857 122.272 120.400 0.025 0.000 2.502 67 K HA 0.586 4.902 4.320 -0.007 0.000 0.257 67 K C -2.881 173.718 176.600 -0.001 0.000 0.938 67 K CA -1.557 54.738 56.287 0.014 0.000 0.819 67 K CB 1.432 33.936 32.500 0.007 0.000 1.333 67 K HN 0.271 nan 8.250 nan 0.000 0.434 68 P HA 0.156 nan 4.420 nan 0.000 0.271 68 P C -2.443 174.844 177.300 -0.022 0.000 1.238 68 P CA -0.678 62.415 63.100 -0.012 0.000 0.794 68 P CB -0.217 31.475 31.700 -0.014 0.000 0.959 69 P HA 0.230 nan 4.420 nan 0.000 0.286 69 P C -0.915 176.355 177.300 -0.050 0.000 1.261 69 P CA -0.573 62.510 63.100 -0.029 0.000 0.821 69 P CB 0.981 32.670 31.700 -0.018 0.000 1.013 70 K N 2.398 122.756 120.400 -0.069 0.000 2.419 70 K HA 0.042 4.357 4.320 -0.007 0.000 0.282 70 K C 1.526 178.062 176.600 -0.107 0.000 1.056 70 K CA -0.053 56.157 56.287 -0.128 0.000 1.035 70 K CB 0.503 32.917 32.500 -0.143 0.000 0.921 70 K HN 0.298 nan 8.250 nan 0.000 0.472 71 R N 2.151 122.576 120.500 -0.125 0.000 2.341 71 R HA -0.123 4.213 4.340 -0.007 0.000 0.213 71 R C -0.116 176.247 176.300 0.106 0.000 1.082 71 R CA 0.904 57.000 56.100 -0.006 0.000 1.017 71 R CB -0.474 29.852 30.300 0.044 0.000 0.860 71 R HN 0.606 nan 8.270 nan 0.000 0.473 72 Y N -2.513 117.787 120.300 -0.000 0.000 2.357 72 Y HA 0.301 4.846 4.550 -0.008 0.000 0.319 72 Y C -0.941 174.959 175.900 -0.000 0.000 1.225 72 Y CA -1.481 56.619 58.100 -0.001 0.000 1.095 72 Y CB 0.274 38.733 38.460 -0.001 0.000 1.302 72 Y HN -0.162 nan 8.280 nan 0.000 0.429 73 E N 2.496 122.783 120.200 0.146 0.000 2.521 73 E HA -0.151 4.195 4.350 -0.007 0.000 0.270 73 E C -0.317 176.374 176.600 0.152 0.000 1.082 73 E CA 1.050 57.504 56.400 0.090 0.000 0.997 73 E CB 0.708 30.453 29.700 0.075 0.000 0.990 73 E HN 0.887 nan 8.360 nan 0.000 0.458 74 D N 1.016 121.463 120.400 0.079 0.000 2.110 74 D HA -0.063 4.572 4.640 -0.007 0.000 0.202 74 D C 1.722 178.087 176.300 0.109 0.000 0.975 74 D CA 1.469 55.528 54.000 0.098 0.000 0.839 74 D CB -0.014 40.809 40.800 0.039 0.000 0.996 74 D HN 0.486 nan 8.370 nan 0.000 0.464 75 A N 0.315 123.176 122.820 0.068 0.000 2.119 75 A HA -0.110 4.206 4.320 -0.007 0.000 0.217 75 A C 1.919 179.533 177.584 0.050 0.000 1.153 75 A CA 1.097 53.164 52.037 0.050 0.000 0.692 75 A CB -0.590 18.430 19.000 0.033 0.000 0.799 75 A HN 0.313 nan 8.150 nan 0.000 0.458 76 E N 0.009 120.251 120.200 0.070 0.000 2.209 76 E HA -0.178 4.168 4.350 -0.007 0.000 0.196 76 E C 1.684 178.299 176.600 0.025 0.000 0.993 76 E CA 1.300 57.733 56.400 0.054 0.000 0.819 76 E CB -0.086 29.666 29.700 0.086 0.000 0.745 76 E HN 0.580 nan 8.360 nan 0.000 0.477 77 L N 0.044 121.294 121.223 0.044 0.000 2.529 77 L HA 0.067 4.403 4.340 -0.007 0.000 0.223 77 L C 1.587 178.455 176.870 -0.002 0.000 1.113 77 L CA 1.153 55.982 54.840 -0.019 0.000 0.861 77 L CB -0.009 42.044 42.059 -0.009 0.000 1.012 77 L HN 0.119 nan 8.230 nan 0.000 0.461 78 Q N 0.213 120.025 119.800 0.020 0.000 2.424 78 Q HA 0.159 4.495 4.340 -0.007 0.000 0.204 78 Q C 1.926 177.929 176.000 0.004 0.000 0.933 78 Q CA 0.844 56.656 55.803 0.014 0.000 0.929 78 Q CB 0.515 29.266 28.738 0.022 0.000 1.037 78 Q HN 0.650 nan 8.270 nan 0.000 0.511 79 A N 0.250 123.070 122.820 0.001 0.000 1.929 79 A HA -0.129 4.187 4.320 -0.007 0.000 0.216 79 A C 1.876 179.454 177.584 -0.010 0.000 1.176 79 A CA 0.884 52.920 52.037 -0.002 0.000 0.628 79 A CB -0.238 18.761 19.000 -0.003 0.000 0.816 79 A HN 0.296 nan 8.150 nan 0.000 0.444 80 L N -0.099 121.113 121.223 -0.019 0.000 2.056 80 L HA -0.099 4.236 4.340 -0.007 0.000 0.207 80 L C 2.406 179.263 176.870 -0.021 0.000 1.078 80 L CA 1.032 55.856 54.840 -0.027 0.000 0.749 80 L CB -0.975 41.057 42.059 -0.044 0.000 0.901 80 L HN 0.261 nan 8.230 nan 0.000 0.433 81 L N -0.305 120.907 121.223 -0.018 0.000 1.997 81 L HA -0.301 4.035 4.340 -0.007 0.000 0.216 81 L C 2.260 179.124 176.870 -0.010 0.000 1.074 81 L CA 2.070 56.902 54.840 -0.014 0.000 0.763 81 L CB -1.124 40.930 42.059 -0.009 0.000 0.890 81 L HN 0.310 nan 8.230 nan 0.000 0.434 82 D N -0.433 119.963 120.400 -0.006 0.000 2.158 82 D HA -0.181 4.455 4.640 -0.007 0.000 0.197 82 D C 2.168 178.465 176.300 -0.004 0.000 0.995 82 D CA 1.149 55.147 54.000 -0.003 0.000 0.846 82 D CB 0.101 40.901 40.800 0.000 0.000 0.941 82 D HN 0.411 nan 8.370 nan 0.000 0.456 83 E N -0.302 119.894 120.200 -0.008 0.000 2.005 83 E HA -0.064 4.282 4.350 -0.007 0.000 0.191 83 E C 0.336 176.930 176.600 -0.011 0.000 0.987 83 E CA 0.760 57.155 56.400 -0.008 0.000 0.814 83 E CB 0.232 29.925 29.700 -0.011 0.000 0.772 83 E HN 0.035 nan 8.360 nan 0.000 0.453 84 D N 0.159 120.550 120.400 -0.015 0.000 2.432 84 D HA 0.002 4.638 4.640 -0.007 0.000 0.265 84 D C -0.114 176.173 176.300 -0.021 0.000 1.160 84 D CA -0.132 53.857 54.000 -0.018 0.000 0.911 84 D CB 0.836 41.623 40.800 -0.022 0.000 1.052 84 D HN -0.053 nan 8.370 nan 0.000 0.508 85 D N 2.820 123.209 120.400 -0.018 0.000 2.276 85 D HA -0.215 4.421 4.640 -0.007 0.000 0.200 85 D C -0.080 176.205 176.300 -0.026 0.000 1.004 85 D CA 1.044 55.032 54.000 -0.019 0.000 0.898 85 D CB 0.285 41.075 40.800 -0.017 0.000 0.906 85 D HN 0.358 nan 8.370 nan 0.000 0.457 86 A N 0.357 123.158 122.820 -0.031 0.000 2.646 86 A HA 0.476 4.792 4.320 -0.007 0.000 0.312 86 A C -0.216 177.346 177.584 -0.037 0.000 1.245 86 A CA -0.742 51.272 52.037 -0.038 0.000 0.755 86 A CB 0.795 19.766 19.000 -0.048 0.000 1.132 86 A HN 0.150 nan 8.150 nan 0.000 0.458 87 Q N 0.179 119.958 119.800 -0.035 0.000 2.990 87 Q HA 0.722 5.058 4.340 -0.007 0.000 0.255 87 Q C -0.054 175.925 176.000 -0.035 0.000 1.040 87 Q CA -0.876 54.906 55.803 -0.035 0.000 0.897 87 Q CB 1.297 30.014 28.738 -0.035 0.000 1.429 87 Q HN 0.686 nan 8.270 nan 0.000 0.497 88 T N -2.823 111.710 114.554 -0.034 0.000 2.932 88 T HA 0.246 4.592 4.350 -0.007 0.000 0.289 88 T C 0.674 175.354 174.700 -0.032 0.000 1.039 88 T CA -0.757 61.324 62.100 -0.032 0.000 1.024 88 T CB 1.650 70.500 68.868 -0.030 0.000 1.090 88 T HN 0.473 nan 8.240 nan 0.000 0.496 89 Q N 0.301 120.085 119.800 -0.028 0.000 2.050 89 Q HA -0.140 4.196 4.340 -0.007 0.000 0.202 89 Q C 2.195 178.176 176.000 -0.032 0.000 0.980 89 Q CA 1.532 57.319 55.803 -0.027 0.000 0.840 89 Q CB -0.226 28.502 28.738 -0.017 0.000 0.898 89 Q HN 0.793 nan 8.270 nan 0.000 0.424 90 K N 0.825 121.209 120.400 -0.026 0.000 2.173 90 K HA -0.254 4.062 4.320 -0.007 0.000 0.207 90 K C 1.929 178.509 176.600 -0.033 0.000 1.046 90 K CA 1.545 57.817 56.287 -0.026 0.000 0.929 90 K CB 0.074 32.561 32.500 -0.022 0.000 0.720 90 K HN 0.226 nan 8.250 nan 0.000 0.453 91 Q N -0.132 119.646 119.800 -0.036 0.000 2.137 91 Q HA -0.054 4.281 4.340 -0.007 0.000 0.198 91 Q C 2.102 178.071 176.000 -0.052 0.000 0.960 91 Q CA 1.085 56.864 55.803 -0.039 0.000 0.847 91 Q CB 0.121 28.837 28.738 -0.037 0.000 0.915 91 Q HN 0.327 nan 8.270 nan 0.000 0.448 92 L N -0.307 120.878 121.223 -0.063 0.000 2.095 92 L HA -0.015 4.321 4.340 -0.007 0.000 0.204 92 L C 2.432 179.233 176.870 -0.115 0.000 1.080 92 L CA 0.762 55.547 54.840 -0.092 0.000 0.759 92 L CB -0.510 41.492 42.059 -0.095 0.000 0.914 92 L HN 0.117 nan 8.230 nan 0.000 0.439 93 A N -0.107 122.659 122.820 -0.089 0.000 2.042 93 A HA -0.258 4.058 4.320 -0.007 0.000 0.222 93 A C 2.202 179.747 177.584 -0.066 0.000 1.167 93 A CA 1.961 53.952 52.037 -0.077 0.000 0.649 93 A CB -0.400 18.577 19.000 -0.037 0.000 0.809 93 A HN 0.512 nan 8.150 nan 0.000 0.457 94 E N -1.027 119.138 120.200 -0.058 0.000 2.075 94 E HA -0.100 4.245 4.350 -0.007 0.000 0.190 94 E C 2.181 178.748 176.600 -0.055 0.000 0.969 94 E CA 0.729 57.102 56.400 -0.045 0.000 0.815 94 E CB -0.120 29.559 29.700 -0.035 0.000 0.776 94 E HN 0.725 nan 8.360 nan 0.000 0.457 95 Q N -0.017 119.742 119.800 -0.069 0.000 2.364 95 Q HA -0.100 4.236 4.340 -0.007 0.000 0.207 95 Q C 1.323 177.266 176.000 -0.094 0.000 0.970 95 Q CA 0.658 56.418 55.803 -0.071 0.000 0.888 95 Q CB 0.247 28.942 28.738 -0.072 0.000 0.951 95 Q HN 0.129 nan 8.270 nan 0.000 0.469 96 L N -0.053 121.088 121.223 -0.135 0.000 2.693 96 L HA 0.111 4.446 4.340 -0.007 0.000 0.235 96 L C -0.306 176.505 176.870 -0.099 0.000 1.127 96 L CA 0.461 55.187 54.840 -0.191 0.000 0.914 96 L CB 0.417 42.211 42.059 -0.441 0.000 1.193 96 L HN 0.067 nan 8.230 nan 0.000 0.502 97 E N -0.040 120.125 120.200 -0.057 0.000 2.246 97 E HA -0.156 4.190 4.350 -0.007 0.000 0.211 97 E C -0.674 175.933 176.600 0.012 0.000 1.278 97 E CA 0.542 56.934 56.400 -0.014 0.000 0.694 97 E CB -1.443 28.259 29.700 0.003 0.000 1.166 97 E HN 0.283 nan 8.360 nan 0.000 0.370 98 V N -3.084 116.829 119.914 -0.001 0.000 3.203 98 V HA 0.689 4.804 4.120 -0.007 0.000 0.305 98 V C 0.509 176.616 176.094 0.022 0.000 1.361 98 V CA -0.634 61.691 62.300 0.042 0.000 1.066 98 V CB 1.789 33.664 31.823 0.087 0.000 1.085 98 V HN 0.274 nan 8.190 nan 0.000 0.456 99 S N -0.044 115.681 115.700 0.042 0.000 2.634 99 S HA 0.248 4.714 4.470 -0.007 0.000 0.261 99 S C 0.870 175.482 174.600 0.020 0.000 1.271 99 S CA 0.603 58.818 58.200 0.026 0.000 0.985 99 S CB 1.182 64.401 63.200 0.032 0.000 0.968 99 S HN 1.130 nan 8.310 nan 0.000 0.568 100 Q N 0.401 120.206 119.800 0.010 0.000 2.061 100 Q HA -0.147 4.189 4.340 -0.007 0.000 0.195 100 Q C 1.937 177.947 176.000 0.017 0.000 0.967 100 Q CA 1.193 56.999 55.803 0.005 0.000 0.829 100 Q CB -0.603 28.133 28.738 -0.004 0.000 0.900 100 Q HN 0.888 nan 8.270 nan 0.000 0.450 101 Q N 0.957 120.767 119.800 0.017 0.000 2.118 101 Q HA -0.234 4.102 4.340 -0.007 0.000 0.211 101 Q C 2.053 178.075 176.000 0.037 0.000 0.998 101 Q CA 1.878 57.693 55.803 0.020 0.000 0.872 101 Q CB -1.208 27.540 28.738 0.016 0.000 0.925 101 Q HN 0.446 nan 8.270 nan 0.000 0.414 102 A N 1.499 124.351 122.820 0.053 0.000 1.881 102 A HA -0.227 4.089 4.320 -0.007 0.000 0.219 102 A C 2.583 180.244 177.584 0.129 0.000 1.215 102 A CA 2.765 54.858 52.037 0.095 0.000 0.648 102 A CB -1.160 17.920 19.000 0.133 0.000 0.832 102 A HN 0.253 nan 8.150 nan 0.000 0.455 103 V N -0.124 119.853 119.914 0.105 0.000 2.332 103 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 103 V C 2.757 178.886 176.094 0.059 0.000 1.055 103 V CA 2.352 64.704 62.300 0.085 0.000 1.038 103 V CB -1.193 30.635 31.823 0.009 0.000 0.651 103 V HN 0.773 nan 8.190 nan 0.000 0.450 104 S N 1.159 116.880 115.700 0.035 0.000 2.390 104 S HA -0.358 4.108 4.470 -0.007 0.000 0.234 104 S C 1.912 176.529 174.600 0.029 0.000 1.063 104 S CA 2.589 60.802 58.200 0.022 0.000 1.108 104 S CB -0.546 62.664 63.200 0.015 0.000 0.975 104 S HN 0.715 nan 8.310 nan 0.000 0.442 105 N N 1.090 119.813 118.700 0.038 0.000 2.106 105 N HA 0.017 4.752 4.740 -0.007 0.000 0.188 105 N C 1.896 177.430 175.510 0.040 0.000 1.029 105 N CA 0.965 54.034 53.050 0.032 0.000 0.848 105 N CB -0.654 37.848 38.487 0.026 0.000 1.007 105 N HN 0.345 nan 8.380 nan 0.000 0.423 106 R N 1.125 121.668 120.500 0.073 0.000 2.139 106 R HA -0.025 4.311 4.340 -0.007 0.000 0.243 106 R C 2.247 178.584 176.300 0.062 0.000 1.145 106 R CA 0.524 56.675 56.100 0.084 0.000 0.976 106 R CB -0.887 29.531 30.300 0.196 0.000 0.866 106 R HN 0.356 nan 8.270 nan 0.000 0.449 107 L N -0.048 121.206 121.223 0.052 0.000 2.027 107 L HA -0.152 4.183 4.340 -0.007 0.000 0.206 107 L C 2.637 179.520 176.870 0.022 0.000 1.074 107 L CA 1.372 56.231 54.840 0.033 0.000 0.745 107 L CB -0.499 41.573 42.059 0.021 0.000 0.898 107 L HN 0.082 nan 8.230 nan 0.000 0.433 108 R N 0.996 121.507 120.500 0.018 0.000 2.105 108 R HA -0.225 4.111 4.340 -0.007 0.000 0.239 108 R C 2.016 178.323 176.300 0.011 0.000 1.135 108 R CA 1.581 57.688 56.100 0.011 0.000 0.967 108 R CB -0.603 29.702 30.300 0.009 0.000 0.861 108 R HN 0.268 nan 8.270 nan 0.000 0.442 109 E N 0.108 120.317 120.200 0.015 0.000 2.515 109 E HA -0.072 4.273 4.350 -0.007 0.000 0.201 109 E C -0.567 176.040 176.600 0.012 0.000 1.071 109 E CA 0.567 56.973 56.400 0.010 0.000 0.880 109 E CB 0.054 29.758 29.700 0.008 0.000 0.828 109 E HN 0.390 nan 8.360 nan 0.000 0.540 110 M N -2.338 117.271 119.600 0.015 0.000 2.433 110 M HA 0.301 4.776 4.480 -0.007 0.000 0.290 110 M C 1.041 177.348 176.300 0.011 0.000 1.173 110 M CA -0.357 54.952 55.300 0.015 0.000 0.905 110 M CB 1.876 34.489 32.600 0.022 0.000 1.692 110 M HN -0.149 nan 8.290 nan 0.000 0.462 111 G N 1.615 110.420 108.800 0.009 0.000 2.869 111 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.236 111 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.236 111 G C 0.386 175.289 174.900 0.005 0.000 1.134 111 G CA 1.025 46.129 45.100 0.006 0.000 0.748 111 G HN 0.650 nan 8.290 nan 0.000 0.644 112 K N 1.301 121.705 120.400 0.006 0.000 2.359 112 K HA -0.136 4.180 4.320 -0.007 0.000 0.242 112 K C 0.637 177.237 176.600 0.000 0.000 1.098 112 K CA 1.147 57.436 56.287 0.003 0.000 1.164 112 K CB -1.033 31.471 32.500 0.006 0.000 0.720 112 K HN 0.690 nan 8.250 nan 0.000 0.500 113 I N -1.181 119.387 120.570 -0.003 0.000 3.170 113 I HA 0.363 4.529 4.170 -0.007 0.000 0.312 113 I C 0.004 176.114 176.117 -0.012 0.000 1.085 113 I CA -1.278 60.017 61.300 -0.007 0.000 0.999 113 I CB 1.858 39.854 38.000 -0.006 0.000 1.233 113 I HN 0.361 nan 8.210 nan 0.000 0.467 114 Q N 2.605 122.395 119.800 -0.016 0.000 2.341 114 Q HA 0.467 4.802 4.340 -0.007 0.000 0.268 114 Q C -1.661 174.323 176.000 -0.027 0.000 1.013 114 Q CA -0.681 55.108 55.803 -0.024 0.000 0.798 114 Q CB 1.664 30.387 28.738 -0.026 0.000 1.253 114 Q HN 0.672 nan 8.270 nan 0.000 0.457 115 K N 2.050 122.431 120.400 -0.032 0.000 2.259 115 K HA 0.478 4.793 4.320 -0.007 0.000 0.249 115 K C -0.401 176.166 176.600 -0.054 0.000 0.942 115 K CA -0.895 55.370 56.287 -0.036 0.000 0.816 115 K CB 2.192 34.675 32.500 -0.028 0.000 1.155 115 K HN 0.522 nan 8.250 nan 0.000 0.428 116 V N -0.969 118.906 119.914 -0.064 0.000 2.567 116 V HA 0.564 4.680 4.120 -0.007 0.000 0.289 116 V C 0.465 176.490 176.094 -0.115 0.000 1.049 116 V CA -0.566 61.674 62.300 -0.100 0.000 0.969 116 V CB 1.009 32.769 31.823 -0.106 0.000 0.995 116 V HN 0.805 nan 8.190 nan 0.000 0.471 117 G N 3.419 112.122 108.800 -0.162 0.000 2.527 117 G HA2 0.342 4.298 3.960 -0.007 0.000 0.248 117 G HA3 0.342 4.298 3.960 -0.007 0.000 0.248 117 G C -0.042 174.738 174.900 -0.201 0.000 1.231 117 G CA -0.702 44.298 45.100 -0.167 0.000 0.838 117 G HN 1.063 nan 8.290 nan 0.000 0.570 118 R N 0.325 120.753 120.500 -0.119 0.000 2.643 118 R HA 0.077 4.412 4.340 -0.007 0.000 0.270 118 R C -0.616 175.632 176.300 -0.088 0.000 1.061 118 R CA -0.392 55.668 56.100 -0.066 0.000 1.107 118 R CB 0.524 30.822 30.300 -0.004 0.000 0.999 118 R HN 0.631 nan 8.270 nan 0.000 0.460 119 W N 3.501 124.763 121.300 -0.063 0.000 2.311 119 W HA 0.292 4.947 4.660 -0.008 0.000 0.310 119 W C -0.552 175.880 176.519 -0.145 0.000 1.274 119 W CA -0.611 56.680 57.345 -0.090 0.000 1.215 119 W CB 1.266 30.681 29.460 -0.076 0.000 1.227 119 W HN 0.163 nan 8.180 nan 0.000 0.523 120 V N 6.757 126.778 119.914 0.179 0.000 2.604 120 V HA 0.168 4.284 4.120 -0.007 0.000 0.305 120 V C -1.285 174.633 176.094 -0.293 0.000 1.043 120 V CA -1.610 60.573 62.300 -0.196 0.000 0.888 120 V CB 1.999 33.569 31.823 -0.421 0.000 0.995 120 V HN 0.475 nan 8.190 nan 0.000 0.429 121 P HA -0.194 nan 4.420 nan 0.000 0.225 121 P C -0.082 177.198 177.300 -0.032 0.000 1.154 121 P CA 1.754 64.737 63.100 -0.195 0.000 0.885 121 P CB 0.056 31.696 31.700 -0.100 0.000 0.785 122 H N -3.884 115.109 119.070 -0.129 0.000 3.043 122 H HA 0.163 4.714 4.556 -0.008 0.000 0.317 122 H C -0.929 174.490 175.328 0.152 0.000 1.321 122 H CA -0.662 55.384 56.048 -0.004 0.000 1.243 122 H CB 0.708 30.433 29.762 -0.063 0.000 1.924 122 H HN -0.370 nan 8.280 nan 0.000 0.527 123 E N 3.675 123.653 120.200 -0.369 0.000 1.999 123 E HA 0.096 4.441 4.350 -0.007 0.000 0.296 123 E C -0.105 176.559 176.600 0.107 0.000 1.187 123 E CA -0.069 56.262 56.400 -0.114 0.000 1.229 123 E CB -0.643 28.942 29.700 -0.192 0.000 1.131 123 E HN 0.385 nan 8.360 nan 0.000 0.478 124 L N 2.042 123.463 121.223 0.330 0.000 2.559 124 L HA -0.049 4.287 4.340 -0.007 0.000 0.282 124 L C 0.767 177.747 176.870 0.184 0.000 1.232 124 L CA 0.370 55.402 54.840 0.320 0.000 0.885 124 L CB -0.091 42.071 42.059 0.171 0.000 1.131 124 L HN 0.183 nan 8.230 nan 0.000 0.498 125 N N 0.851 119.650 118.700 0.166 0.000 2.314 125 N HA 0.212 4.948 4.740 -0.007 0.000 0.294 125 N C 0.252 175.807 175.510 0.074 0.000 1.029 125 N CA -0.426 52.688 53.050 0.108 0.000 0.845 125 N CB 1.410 39.963 38.487 0.110 0.000 1.321 125 N HN 0.622 nan 8.380 nan 0.000 0.481 126 E N 0.877 121.110 120.200 0.055 0.000 3.143 126 E HA -0.456 3.889 4.350 -0.007 0.000 0.259 126 E C 1.077 177.695 176.600 0.031 0.000 0.974 126 E CA 2.278 58.701 56.400 0.038 0.000 1.610 126 E CB -0.416 29.304 29.700 0.034 0.000 1.596 126 E HN 0.533 nan 8.360 nan 0.000 0.390 127 R N 0.650 121.167 120.500 0.029 0.000 2.154 127 R HA -0.231 4.104 4.340 -0.007 0.000 0.248 127 R C 2.264 178.569 176.300 0.008 0.000 1.155 127 R CA 2.337 58.447 56.100 0.017 0.000 0.979 127 R CB -0.259 30.050 30.300 0.016 0.000 0.869 127 R HN 0.424 nan 8.270 nan 0.000 0.452 128 Q N -0.755 119.058 119.800 0.020 0.000 2.049 128 Q HA -0.050 4.285 4.340 -0.007 0.000 0.198 128 Q C 2.242 178.234 176.000 -0.014 0.000 0.971 128 Q CA 1.848 57.653 55.803 0.004 0.000 0.833 128 Q CB -0.101 28.670 28.738 0.055 0.000 0.896 128 Q HN 0.270 nan 8.270 nan 0.000 0.434 129 M N 0.158 119.755 119.600 -0.004 0.000 2.067 129 M HA -0.218 4.257 4.480 -0.007 0.000 0.260 129 M C 2.148 178.439 176.300 -0.015 0.000 1.069 129 M CA 1.572 56.858 55.300 -0.024 0.000 1.117 129 M CB -0.294 32.304 32.600 -0.004 0.000 1.334 129 M HN 0.188 nan 8.290 nan 0.000 0.407 130 E N 0.133 120.332 120.200 -0.002 0.000 2.108 130 E HA -0.304 4.042 4.350 -0.007 0.000 0.203 130 E C 2.242 178.836 176.600 -0.010 0.000 1.022 130 E CA 1.488 57.888 56.400 -0.002 0.000 0.823 130 E CB -0.009 29.693 29.700 0.003 0.000 0.744 130 E HN 0.194 nan 8.360 nan 0.000 0.456 131 R N 0.702 121.192 120.500 -0.017 0.000 2.096 131 R HA -0.143 4.193 4.340 -0.007 0.000 0.229 131 R C 2.338 178.620 176.300 -0.030 0.000 1.134 131 R CA 2.009 58.095 56.100 -0.024 0.000 0.917 131 R CB -0.759 29.522 30.300 -0.032 0.000 0.832 131 R HN 0.236 nan 8.270 nan 0.000 0.430 132 R N 0.671 121.149 120.500 -0.038 0.000 2.196 132 R HA -0.263 4.073 4.340 -0.007 0.000 0.244 132 R C 2.436 178.724 176.300 -0.020 0.000 1.121 132 R CA 2.392 58.469 56.100 -0.039 0.000 0.930 132 R CB -0.621 29.641 30.300 -0.063 0.000 0.890 132 R HN 0.319 nan 8.270 nan 0.000 0.435 133 K N 0.629 121.024 120.400 -0.009 0.000 2.001 133 K HA -0.284 4.031 4.320 -0.007 0.000 0.223 133 K C 1.867 178.461 176.600 -0.010 0.000 1.055 133 K CA 2.420 58.712 56.287 0.008 0.000 0.965 133 K CB -0.246 32.259 32.500 0.010 0.000 0.730 133 K HN 0.112 nan 8.250 nan 0.000 0.449 134 N N -0.429 118.259 118.700 -0.020 0.000 2.018 134 N HA -0.153 4.583 4.740 -0.007 0.000 0.196 134 N C 1.587 177.058 175.510 -0.064 0.000 1.043 134 N CA 2.442 55.472 53.050 -0.033 0.000 0.856 134 N CB -0.528 37.943 38.487 -0.026 0.000 1.042 134 N HN 0.298 nan 8.380 nan 0.000 0.423 135 T N 0.298 114.809 114.554 -0.070 0.000 2.567 135 T HA -0.311 4.035 4.350 -0.007 0.000 0.261 135 T C 2.130 176.697 174.700 -0.223 0.000 1.123 135 T CA 1.789 63.820 62.100 -0.116 0.000 1.166 135 T CB -1.173 67.641 68.868 -0.090 0.000 0.860 135 T HN 0.400 nan 8.240 nan 0.000 0.436 136 c N 1.123 119.600 118.600 -0.205 0.000 2.413 136 c HA -0.064 4.502 4.570 -0.007 0.000 0.277 136 c C 2.687 176.640 174.090 -0.229 0.000 1.228 136 c CA 0.532 56.664 56.329 -0.328 0.000 1.731 136 c CB -1.337 41.191 42.510 0.031 0.000 2.042 136 c HN 0.623 nan 8.230 nan 0.000 0.468 137 E N 0.496 120.643 120.200 -0.089 0.000 2.149 137 E HA -0.291 4.055 4.350 -0.007 0.000 0.215 137 E C 1.775 178.326 176.600 -0.083 0.000 1.055 137 E CA 2.024 58.396 56.400 -0.048 0.000 0.870 137 E CB -0.239 29.445 29.700 -0.026 0.000 0.764 137 E HN 0.656 nan 8.360 nan 0.000 0.463 138 I N 0.291 120.787 120.570 -0.123 0.000 2.094 138 I HA -0.302 3.864 4.170 -0.007 0.000 0.234 138 I C 2.409 178.428 176.117 -0.163 0.000 1.063 138 I CA 0.894 62.125 61.300 -0.115 0.000 1.328 138 I CB -0.422 37.513 38.000 -0.108 0.000 1.058 138 I HN 0.121 nan 8.210 nan 0.000 0.400 139 L N 0.074 121.101 121.223 -0.328 0.000 2.058 139 L HA -0.314 4.022 4.340 -0.007 0.000 0.226 139 L C 2.615 179.275 176.870 -0.351 0.000 1.089 139 L CA 1.339 55.892 54.840 -0.478 0.000 0.799 139 L CB -0.905 40.336 42.059 -1.363 0.000 0.900 139 L HN 0.336 nan 8.230 nan 0.000 0.442 140 L N -0.512 120.497 121.223 -0.357 0.000 2.046 140 L HA -0.188 4.147 4.340 -0.007 0.000 0.208 140 L C 2.813 179.731 176.870 0.079 0.000 1.077 140 L CA 2.037 56.914 54.840 0.061 0.000 0.747 140 L CB -0.788 41.355 42.059 0.139 0.000 0.896 140 L HN 0.284 nan 8.230 nan 0.000 0.432 141 S N -0.469 115.232 115.700 0.002 0.000 2.372 141 S HA -0.322 4.144 4.470 -0.007 0.000 0.227 141 S C 2.341 176.951 174.600 0.015 0.000 1.044 141 S CA 1.999 60.204 58.200 0.010 0.000 1.050 141 S CB -0.326 62.870 63.200 -0.007 0.000 0.901 141 S HN 0.582 nan 8.310 nan 0.000 0.447 142 R N -1.164 119.357 120.500 0.036 0.000 2.119 142 R HA -0.045 4.291 4.340 -0.007 0.000 0.222 142 R C 2.190 178.448 176.300 -0.070 0.000 1.088 142 R CA 1.312 57.449 56.100 0.061 0.000 0.984 142 R CB -0.696 29.748 30.300 0.241 0.000 0.884 142 R HN 0.605 nan 8.270 nan 0.000 0.447 143 Y N 1.562 121.713 120.300 -0.249 0.000 2.465 143 Y HA -0.180 4.365 4.550 -0.008 0.000 0.289 143 Y C 1.881 177.687 175.900 -0.157 0.000 1.150 143 Y CA 1.367 59.249 58.100 -0.364 0.000 1.293 143 Y CB 0.012 38.380 38.460 -0.154 0.000 0.977 143 Y HN -0.029 nan 8.280 nan 0.000 0.556 144 K N 0.879 121.119 120.400 -0.267 0.000 2.044 144 K HA -0.073 4.243 4.320 -0.007 0.000 0.204 144 K C 2.099 178.569 176.600 -0.217 0.000 1.045 144 K CA 1.102 57.222 56.287 -0.277 0.000 0.951 144 K CB -0.219 32.218 32.500 -0.104 0.000 0.738 144 K HN 0.323 nan 8.250 nan 0.000 0.443 145 R N 0.385 120.810 120.500 -0.124 0.000 2.112 145 R HA -0.155 4.181 4.340 -0.007 0.000 0.242 145 R C 0.569 176.816 176.300 -0.089 0.000 1.137 145 R CA 1.558 57.614 56.100 -0.072 0.000 0.944 145 R CB -0.145 30.143 30.300 -0.020 0.000 0.857 145 R HN -0.034 nan 8.270 nan 0.000 0.435 146 K N -1.669 118.656 120.400 -0.124 0.000 2.660 146 K HA 0.126 4.442 4.320 -0.007 0.000 0.285 146 K C -1.629 174.884 176.600 -0.146 0.000 0.997 146 K CA -0.252 55.966 56.287 -0.115 0.000 0.861 146 K CB 1.764 34.256 32.500 -0.013 0.000 1.469 146 K HN -0.074 nan 8.250 nan 0.000 0.395 147 S N 1.930 117.597 115.700 -0.055 0.000 2.516 147 S HA 0.314 4.779 4.470 -0.007 0.000 0.282 147 S C 0.291 175.005 174.600 0.189 0.000 1.286 147 S CA -0.046 58.201 58.200 0.079 0.000 1.066 147 S CB -0.141 63.269 63.200 0.350 0.000 0.884 147 S HN 0.465 nan 8.310 nan 0.000 0.491 148 F N 4.936 125.018 119.950 0.221 0.000 2.781 148 F HA 0.388 4.911 4.527 -0.007 0.000 0.322 148 F C 0.641 176.478 175.800 0.061 0.000 1.108 148 F CA -0.656 57.434 58.000 0.150 0.000 1.179 148 F CB -0.684 38.388 39.000 0.120 0.000 1.072 148 F HN 0.367 nan 8.300 nan 0.000 0.545 149 L N 0.843 122.253 121.223 0.312 0.000 2.083 149 L HA -0.150 4.185 4.340 -0.007 0.000 0.209 149 L C 2.474 179.295 176.870 -0.082 0.000 1.083 149 L CA 1.576 56.379 54.840 -0.061 0.000 0.752 149 L CB -1.951 39.704 42.059 -0.674 0.000 0.899 149 L HN 0.332 nan 8.230 nan 0.000 0.433 150 H N 1.199 120.329 119.070 0.099 0.000 2.520 150 H HA -0.146 4.406 4.556 -0.008 0.000 0.295 150 H C 1.626 177.054 175.328 0.167 0.000 1.096 150 H CA 1.494 57.633 56.048 0.153 0.000 1.249 150 H CB 0.075 29.947 29.762 0.183 0.000 1.365 150 H HN 0.511 nan 8.280 nan 0.000 0.556 151 R N -0.381 120.290 120.500 0.285 0.000 2.616 151 R HA 0.216 4.552 4.340 -0.007 0.000 0.427 151 R C -0.112 176.299 176.300 0.186 0.000 1.030 151 R CA -0.172 56.134 56.100 0.344 0.000 1.133 151 R CB 0.379 30.880 30.300 0.335 0.000 1.444 151 R HN -0.034 nan 8.270 nan 0.000 0.578 152 I N 1.613 122.213 120.570 0.051 0.000 2.460 152 I HA 0.483 4.649 4.170 -0.007 0.000 0.298 152 I C -1.141 174.842 176.117 -0.225 0.000 0.989 152 I CA -0.974 60.253 61.300 -0.122 0.000 1.173 152 I CB 2.180 40.100 38.000 -0.134 0.000 1.338 152 I HN 0.029 nan 8.210 nan 0.000 0.456 153 V N 7.282 127.002 119.914 -0.324 0.000 2.638 153 V HA 0.611 4.727 4.120 -0.007 0.000 0.306 153 V C -0.599 175.222 176.094 -0.455 0.000 1.052 153 V CA 0.051 62.125 62.300 -0.378 0.000 0.885 153 V CB 2.152 33.781 31.823 -0.322 0.000 0.999 153 V HN 1.000 nan 8.190 nan 0.000 0.424 154 T N 3.834 118.032 114.554 -0.594 0.000 2.858 154 T HA 0.968 5.313 4.350 -0.007 0.000 0.285 154 T C -0.362 174.153 174.700 -0.308 0.000 1.052 154 T CA -0.028 61.731 62.100 -0.569 0.000 1.009 154 T CB 1.774 70.308 68.868 -0.557 0.000 1.241 154 T HN 1.631 nan 8.240 nan 0.000 0.542 155 G N 1.250 109.935 108.800 -0.191 0.000 2.429 155 G HA2 0.490 4.445 3.960 -0.007 0.000 0.300 155 G HA3 0.490 4.445 3.960 -0.007 0.000 0.300 155 G C -1.910 172.835 174.900 -0.259 0.000 1.598 155 G CA -0.413 44.545 45.100 -0.237 0.000 0.863 155 G HN 0.729 nan 8.290 nan 0.000 0.614 156 D N -0.732 119.544 120.400 -0.207 0.000 2.837 156 D HA 0.635 5.270 4.640 -0.007 0.000 0.294 156 D C -0.892 175.460 176.300 0.087 0.000 1.158 156 D CA -0.295 53.733 54.000 0.046 0.000 1.073 156 D CB 1.788 42.748 40.800 0.267 0.000 1.419 156 D HN 0.578 nan 8.370 nan 0.000 0.584 157 E N 0.340 120.611 120.200 0.119 0.000 2.274 157 E HA 0.478 4.824 4.350 -0.007 0.000 0.269 157 E C -1.130 175.251 176.600 -0.365 0.000 0.891 157 E CA -0.967 55.369 56.400 -0.106 0.000 0.784 157 E CB 2.365 31.980 29.700 -0.143 0.000 1.225 157 E HN 0.378 nan 8.360 nan 0.000 0.412 158 K N 2.208 122.238 120.400 -0.616 0.000 2.477 158 K HA 0.437 4.753 4.320 -0.007 0.000 0.255 158 K C -1.184 175.055 176.600 -0.602 0.000 0.952 158 K CA -0.844 54.995 56.287 -0.748 0.000 0.826 158 K CB 1.325 33.079 32.500 -1.243 0.000 1.331 158 K HN 0.429 nan 8.250 nan 0.000 0.437 159 W N 1.860 122.895 121.300 -0.441 0.000 1.902 159 W HA 0.340 4.995 4.660 -0.008 0.000 0.360 159 W C 0.297 176.492 176.519 -0.539 0.000 1.414 159 W CA -0.329 56.723 57.345 -0.489 0.000 1.457 159 W CB 0.392 29.431 29.460 -0.702 0.000 1.279 159 W HN 0.290 nan 8.180 nan 0.000 0.665 160 I N 2.095 122.531 120.570 -0.224 0.000 2.628 160 I HA 0.034 4.199 4.170 -0.007 0.000 0.271 160 I C -1.236 174.805 176.117 -0.127 0.000 1.237 160 I CA -0.702 60.450 61.300 -0.247 0.000 1.036 160 I CB -0.008 37.858 38.000 -0.222 0.000 1.285 160 I HN 0.083 nan 8.210 nan 0.000 0.500 161 F N 3.565 123.590 119.950 0.126 0.000 2.563 161 F HA 0.090 4.612 4.527 -0.008 0.000 0.363 161 F C 1.183 177.136 175.800 0.255 0.000 1.123 161 F CA 0.128 58.229 58.000 0.169 0.000 1.307 161 F CB 0.060 39.077 39.000 0.028 0.000 1.115 161 F HN 0.289 nan 8.300 nan 0.000 0.592 162 F N 1.304 121.410 119.950 0.260 0.000 2.771 162 F HA 0.094 4.617 4.527 -0.006 0.000 0.299 162 F C 0.870 176.728 175.800 0.096 0.000 1.177 162 F CA 0.397 58.550 58.000 0.255 0.000 1.450 162 F CB -0.157 38.950 39.000 0.178 0.000 1.114 162 F HN 0.115 nan 8.300 nan 0.000 0.587 163 V N 1.011 121.047 119.914 0.202 0.000 2.568 163 V HA 0.351 4.466 4.120 -0.007 0.000 0.276 163 V C -1.214 174.857 176.094 -0.038 0.000 1.002 163 V CA -0.734 61.569 62.300 0.006 0.000 0.879 163 V CB 0.692 32.521 31.823 0.010 0.000 1.040 163 V HN 0.030 nan 8.190 nan 0.000 0.457 164 N N 8.575 127.205 118.700 -0.116 0.000 2.469 164 N HA 0.444 5.179 4.740 -0.007 0.000 0.239 164 N C -2.759 172.675 175.510 -0.126 0.000 1.053 164 N CA -1.124 51.863 53.050 -0.105 0.000 0.937 164 N CB 1.429 39.840 38.487 -0.128 0.000 1.163 164 N HN 0.498 nan 8.380 nan 0.000 0.509 165 P HA 0.188 nan 4.420 nan 0.000 0.297 165 P C -1.049 176.197 177.300 -0.090 0.000 1.319 165 P CA -0.623 62.415 63.100 -0.103 0.000 0.810 165 P CB 1.091 32.728 31.700 -0.106 0.000 0.947 166 K N 3.777 124.131 120.400 -0.077 0.000 2.185 166 K HA 0.399 4.714 4.320 -0.007 0.000 0.269 166 K C -0.236 176.333 176.600 -0.052 0.000 0.987 166 K CA -0.964 55.286 56.287 -0.061 0.000 0.865 166 K CB 1.694 34.163 32.500 -0.052 0.000 1.090 166 K HN 0.387 nan 8.250 nan 0.000 0.450 167 R N 2.496 122.967 120.500 -0.047 0.000 2.296 167 R HA 0.091 4.426 4.340 -0.007 0.000 0.323 167 R C -0.483 175.799 176.300 -0.030 0.000 1.067 167 R CA 0.013 56.089 56.100 -0.041 0.000 0.946 167 R CB 0.464 30.740 30.300 -0.041 0.000 0.991 167 R HN 0.515 nan 8.270 nan 0.000 0.448 168 K N 4.789 125.173 120.400 -0.027 0.000 2.227 168 K HA 0.125 4.441 4.320 -0.007 0.000 0.280 168 K C -0.421 176.168 176.600 -0.018 0.000 1.041 168 K CA -0.494 55.783 56.287 -0.017 0.000 0.905 168 K CB 1.204 33.696 32.500 -0.012 0.000 1.068 168 K HN 0.475 nan 8.250 nan 0.000 0.470 169 K N 1.181 121.573 120.400 -0.014 0.000 2.211 169 K HA 0.308 4.624 4.320 -0.007 0.000 0.275 169 K C -0.630 175.956 176.600 -0.022 0.000 1.024 169 K CA -0.525 55.740 56.287 -0.037 0.000 0.887 169 K CB 1.804 34.273 32.500 -0.052 0.000 1.084 169 K HN 0.276 nan 8.250 nan 0.000 0.463 170 S N 2.609 118.278 115.700 -0.051 0.000 2.568 170 S HA 0.432 4.897 4.470 -0.007 0.000 0.293 170 S C -1.508 173.056 174.600 -0.060 0.000 1.089 170 S CA -0.725 57.480 58.200 0.009 0.000 0.945 170 S CB 0.593 63.806 63.200 0.023 0.000 1.077 170 S HN 0.483 nan 8.310 nan 0.000 0.485 171 Y N 2.145 122.440 120.300 -0.007 0.000 2.350 171 Y HA 0.651 5.197 4.550 -0.007 0.000 0.340 171 Y C 0.359 176.255 175.900 -0.007 0.000 1.006 171 Y CA 0.056 58.152 58.100 -0.006 0.000 1.166 171 Y CB 1.268 39.725 38.460 -0.006 0.000 1.168 171 Y HN 0.437 nan 8.280 nan 0.000 0.502 172 V N 3.358 123.318 119.914 0.077 0.000 3.278 172 V HA 0.211 4.327 4.120 -0.007 0.000 0.288 172 V C -1.247 174.864 176.094 0.028 0.000 1.514 172 V CA -1.053 61.280 62.300 0.056 0.000 1.051 172 V CB 1.960 33.802 31.823 0.032 0.000 1.163 172 V HN 0.711 nan 8.190 nan 0.000 0.458 173 D N 3.595 124.010 120.400 0.026 0.000 2.515 173 D HA 0.130 4.766 4.640 -0.007 0.000 0.230 173 D C -2.455 173.847 176.300 0.004 0.000 1.181 173 D CA 0.114 54.123 54.000 0.015 0.000 0.875 173 D CB 0.468 41.275 40.800 0.012 0.000 1.213 173 D HN 0.442 nan 8.370 nan 0.000 0.478 174 P HA 0.132 nan 4.420 nan 0.000 0.269 174 P C 0.853 178.149 177.300 -0.008 0.000 1.209 174 P CA 0.299 63.394 63.100 -0.008 0.000 0.776 174 P CB 0.657 32.353 31.700 -0.007 0.000 0.876 175 G N 0.176 108.969 108.800 -0.012 0.000 2.179 175 G HA2 -0.242 3.713 3.960 -0.007 0.000 0.260 175 G HA3 -0.242 3.713 3.960 -0.007 0.000 0.260 175 G C 0.200 175.094 174.900 -0.010 0.000 0.977 175 G CA -0.132 44.962 45.100 -0.011 0.000 0.641 175 G HN 0.552 nan 8.290 nan 0.000 0.533 176 Q N 1.403 121.197 119.800 -0.009 0.000 2.256 176 Q HA 0.555 4.891 4.340 -0.007 0.000 0.254 176 Q C -1.737 174.256 176.000 -0.012 0.000 0.916 176 Q CA -1.842 53.956 55.803 -0.007 0.000 0.932 176 Q CB 1.340 30.077 28.738 -0.001 0.000 1.207 176 Q HN 0.379 nan 8.270 nan 0.000 0.426 177 P HA 0.263 nan 4.420 nan 0.000 0.275 177 P C -1.260 176.032 177.300 -0.013 0.000 1.227 177 P CA -0.286 62.806 63.100 -0.014 0.000 0.781 177 P CB 1.135 32.828 31.700 -0.012 0.000 0.906 178 A N 2.440 125.249 122.820 -0.019 0.000 2.252 178 A HA 0.466 4.782 4.320 -0.007 0.000 0.305 178 A C 0.271 177.846 177.584 -0.015 0.000 1.097 178 A CA -0.458 51.568 52.037 -0.018 0.000 0.849 178 A CB -0.205 18.777 19.000 -0.030 0.000 1.142 178 A HN 0.518 nan 8.150 nan 0.000 0.499 179 T N 2.192 116.740 114.554 -0.011 0.000 2.829 179 T HA 0.318 4.664 4.350 -0.007 0.000 0.293 179 T C 0.688 175.377 174.700 -0.019 0.000 0.970 179 T CA 0.831 62.924 62.100 -0.011 0.000 1.168 179 T CB -0.440 68.425 68.868 -0.006 0.000 0.911 179 T HN 0.860 nan 8.240 nan 0.000 0.535 180 S N 3.208 118.896 115.700 -0.020 0.000 2.525 180 S HA 0.647 5.112 4.470 -0.007 0.000 0.278 180 S C 0.011 174.594 174.600 -0.029 0.000 1.234 180 S CA -0.975 57.210 58.200 -0.025 0.000 1.058 180 S CB 0.970 64.156 63.200 -0.024 0.000 0.983 180 S HN 0.691 nan 8.310 nan 0.000 0.495 181 T N 0.088 114.621 114.554 -0.035 0.000 2.876 181 T HA 0.760 5.105 4.350 -0.007 0.000 0.289 181 T C -0.172 174.499 174.700 -0.048 0.000 1.014 181 T CA -0.880 61.195 62.100 -0.041 0.000 0.986 181 T CB 1.429 70.270 68.868 -0.045 0.000 1.021 181 T HN 1.016 nan 8.240 nan 0.000 0.458 182 A N 2.737 125.527 122.820 -0.050 0.000 2.404 182 A HA 0.509 4.824 4.320 -0.007 0.000 0.273 182 A C 0.731 178.273 177.584 -0.071 0.000 1.144 182 A CA -0.540 51.464 52.037 -0.055 0.000 0.806 182 A CB -0.098 18.872 19.000 -0.050 0.000 1.080 182 A HN 0.881 nan 8.150 nan 0.000 0.509 183 R N 2.294 122.748 120.500 -0.077 0.000 2.817 183 R HA 0.170 4.506 4.340 -0.007 0.000 0.264 183 R C -1.892 174.336 176.300 -0.120 0.000 1.009 183 R CA -0.437 55.603 56.100 -0.099 0.000 1.133 183 R CB 0.138 30.378 30.300 -0.100 0.000 1.013 183 R HN 0.624 nan 8.270 nan 0.000 0.453 184 P HA 0.033 nan 4.420 nan 0.000 0.277 184 P C -1.260 175.910 177.300 -0.217 0.000 1.240 184 P CA -0.379 62.607 63.100 -0.191 0.000 0.798 184 P CB 0.621 32.167 31.700 -0.256 0.000 0.979 185 N N 1.939 120.517 118.700 -0.204 0.000 2.406 185 N HA 0.048 4.784 4.740 -0.007 0.000 0.251 185 N C 1.121 176.418 175.510 -0.355 0.000 1.069 185 N CA -0.084 52.836 53.050 -0.217 0.000 0.947 185 N CB 0.374 38.792 38.487 -0.116 0.000 1.111 185 N HN 0.253 nan 8.380 nan 0.000 0.497 186 R N 2.370 122.538 120.500 -0.553 0.000 2.170 186 R HA -0.121 4.214 4.340 -0.007 0.000 0.242 186 R C 0.035 175.826 176.300 -0.848 0.000 1.145 186 R CA 1.359 56.963 56.100 -0.827 0.000 0.984 186 R CB -0.065 29.550 30.300 -1.142 0.000 0.869 186 R HN 0.466 nan 8.270 nan 0.000 0.455 187 F N -0.310 119.553 119.950 -0.145 0.000 2.739 187 F HA 0.419 4.942 4.527 -0.007 0.000 0.345 187 F C 0.725 176.464 175.800 -0.102 0.000 1.373 187 F CA -0.871 57.056 58.000 -0.121 0.000 1.160 187 F CB 0.830 39.774 39.000 -0.095 0.000 1.137 187 F HN -0.143 nan 8.300 nan 0.000 0.524 188 G N -0.106 108.698 108.800 0.007 0.000 2.568 188 G HA2 0.402 4.358 3.960 -0.007 0.000 0.313 188 G HA3 0.402 4.358 3.960 -0.007 0.000 0.313 188 G C -0.701 174.181 174.900 -0.031 0.000 1.227 188 G CA -1.037 44.056 45.100 -0.011 0.000 0.979 188 G HN 0.050 nan 8.290 nan 0.000 0.486 189 K N 0.440 120.752 120.400 -0.147 0.000 2.530 189 K HA 0.076 4.391 4.320 -0.007 0.000 0.280 189 K C -0.178 176.302 176.600 -0.201 0.000 1.004 189 K CA 1.081 57.104 56.287 -0.441 0.000 1.071 189 K CB 0.160 32.054 32.500 -1.009 0.000 0.876 189 K HN 0.666 nan 8.250 nan 0.000 0.487 190 K N 0.142 120.524 120.400 -0.029 0.000 2.575 190 K HA 0.170 4.485 4.320 -0.007 0.000 0.255 190 K C -1.131 175.742 176.600 0.455 0.000 0.953 190 K CA -0.888 55.655 56.287 0.427 0.000 0.840 190 K CB 1.224 33.895 32.500 0.285 0.000 1.303 190 K HN 0.470 nan 8.250 nan 0.000 0.438 191 T N 0.332 115.186 114.554 0.500 0.000 2.867 191 T HA 0.400 4.746 4.350 -0.007 0.000 0.282 191 T C 0.179 174.961 174.700 0.138 0.000 1.000 191 T CA -0.990 61.264 62.100 0.256 0.000 1.042 191 T CB 1.228 70.093 68.868 -0.004 0.000 0.973 191 T HN 0.706 nan 8.240 nan 0.000 0.465 192 M N 4.841 124.421 119.600 -0.032 0.000 2.901 192 M HA 0.283 4.759 4.480 -0.007 0.000 0.294 192 M C -0.630 175.494 176.300 -0.293 0.000 1.255 192 M CA -1.141 53.911 55.300 -0.413 0.000 1.274 192 M CB -0.483 31.440 32.600 -1.129 0.000 1.173 192 M HN 0.830 nan 8.290 nan 0.000 0.525 193 L N 3.648 124.756 121.223 -0.192 0.000 2.483 193 L HA 0.396 4.731 4.340 -0.007 0.000 0.276 193 L C -1.045 175.753 176.870 -0.120 0.000 1.213 193 L CA 0.088 54.877 54.840 -0.086 0.000 0.843 193 L CB 0.222 42.278 42.059 -0.004 0.000 1.107 193 L HN 0.677 nan 8.230 nan 0.000 0.487 194 C N 3.596 122.860 119.300 -0.061 0.000 2.609 194 C HA 0.879 5.334 4.460 -0.007 0.000 0.313 194 C C -0.002 174.769 174.990 -0.365 0.000 1.175 194 C CA -0.946 57.952 59.018 -0.201 0.000 1.434 194 C CB 0.277 27.919 27.740 -0.164 0.000 2.005 194 C HN 1.019 nan 8.230 nan 0.000 0.471 195 V N 2.357 121.902 119.914 -0.615 0.000 3.130 195 V HA 0.807 4.923 4.120 -0.007 0.000 0.310 195 V C -1.753 173.862 176.094 -0.798 0.000 1.158 195 V CA -0.316 61.703 62.300 -0.468 0.000 1.029 195 V CB 2.425 34.253 31.823 0.007 0.000 1.057 195 V HN 0.967 nan 8.190 nan 0.000 0.436 196 W N 3.673 125.130 121.300 0.262 0.000 2.902 196 W HA 0.715 5.370 4.660 -0.007 0.000 0.346 196 W C -1.098 175.695 176.519 0.456 0.000 1.139 196 W CA -0.432 57.115 57.345 0.336 0.000 1.139 196 W CB 2.003 31.600 29.460 0.229 0.000 1.439 196 W HN 0.893 nan 8.180 nan 0.000 0.558 197 W N 1.332 122.725 121.300 0.156 0.000 2.900 197 W HA 0.373 5.029 4.660 -0.008 0.000 0.382 197 W C -2.060 174.476 176.519 0.028 0.000 1.108 197 W CA -1.184 56.204 57.345 0.073 0.000 1.132 197 W CB -0.069 29.427 29.460 0.060 0.000 1.474 197 W HN 0.399 nan 8.180 nan 0.000 0.566 198 D N -1.553 118.868 120.400 0.036 0.000 2.653 198 D HA 0.131 4.766 4.640 -0.007 0.000 0.258 198 D C 1.186 177.522 176.300 0.061 0.000 1.252 198 D CA -0.041 53.849 54.000 -0.184 0.000 0.777 198 D CB 0.805 41.546 40.800 -0.097 0.000 1.339 198 D HN 0.485 nan 8.370 nan 0.000 0.422 199 Q N 0.334 120.130 119.800 -0.007 0.000 2.188 199 Q HA -0.329 4.007 4.340 -0.007 0.000 0.217 199 Q C 0.787 176.976 176.000 0.315 0.000 1.018 199 Q CA 2.891 58.785 55.803 0.151 0.000 0.910 199 Q CB -0.798 27.979 28.738 0.065 0.000 0.979 199 Q HN 0.352 nan 8.270 nan 0.000 0.413 200 S N 0.048 115.890 115.700 0.236 0.000 2.515 200 S HA 0.281 4.746 4.470 -0.007 0.000 0.231 200 S C 0.531 175.165 174.600 0.057 0.000 0.987 200 S CA 0.484 58.800 58.200 0.193 0.000 0.936 200 S CB 0.364 63.662 63.200 0.163 0.000 0.766 200 S HN 0.838 nan 8.310 nan 0.000 0.528 201 G N -0.158 108.623 108.800 -0.031 0.000 2.369 201 G HA2 0.216 4.171 3.960 -0.007 0.000 0.293 201 G HA3 0.216 4.171 3.960 -0.007 0.000 0.293 201 G C -0.648 174.118 174.900 -0.223 0.000 1.301 201 G CA -0.439 44.400 45.100 -0.436 0.000 0.913 201 G HN 0.084 nan 8.290 nan 0.000 0.540 202 V N -0.406 119.305 119.914 -0.339 0.000 3.893 202 V HA 0.511 4.626 4.120 -0.007 0.000 0.284 202 V C 1.089 177.238 176.094 0.092 0.000 1.040 202 V CA 0.976 63.283 62.300 0.011 0.000 1.050 202 V CB 0.787 32.541 31.823 -0.115 0.000 1.209 202 V HN 0.775 nan 8.190 nan 0.000 0.457 203 I N -0.673 119.998 120.570 0.167 0.000 3.416 203 I HA 0.272 4.438 4.170 -0.007 0.000 0.266 203 I C -0.433 175.859 176.117 0.291 0.000 1.067 203 I CA 0.379 61.804 61.300 0.209 0.000 1.560 203 I CB 0.171 38.325 38.000 0.256 0.000 1.826 203 I HN 0.663 nan 8.210 nan 0.000 0.385 204 Y N 2.199 122.625 120.300 0.211 0.000 2.470 204 Y HA 0.523 5.068 4.550 -0.008 0.000 0.341 204 Y C -1.627 174.513 175.900 0.400 0.000 1.021 204 Y CA -1.013 57.211 58.100 0.206 0.000 1.025 204 Y CB 2.190 40.727 38.460 0.129 0.000 1.266 204 Y HN 0.168 nan 8.280 nan 0.000 0.448 205 Y N 3.063 123.207 120.300 -0.260 0.000 2.396 205 Y HA 0.620 5.166 4.550 -0.007 0.000 0.332 205 Y C -1.743 173.971 175.900 -0.311 0.000 1.034 205 Y CA -0.919 57.023 58.100 -0.264 0.000 1.057 205 Y CB 1.527 39.855 38.460 -0.220 0.000 1.220 205 Y HN 0.589 nan 8.280 nan 0.000 0.440 206 E N 4.059 124.161 120.200 -0.164 0.000 2.195 206 E HA 0.471 4.817 4.350 -0.007 0.000 0.271 206 E C -1.788 174.867 176.600 0.093 0.000 0.923 206 E CA -1.308 55.026 56.400 -0.110 0.000 0.790 206 E CB 2.529 32.212 29.700 -0.029 0.000 1.155 206 E HN 0.637 nan 8.360 nan 0.000 0.402 207 L N 4.419 125.699 121.223 0.095 0.000 2.318 207 L HA 0.317 4.653 4.340 -0.007 0.000 0.277 207 L C -1.184 175.728 176.870 0.070 0.000 1.008 207 L CA -0.706 54.174 54.840 0.068 0.000 0.846 207 L CB 0.553 42.623 42.059 0.019 0.000 1.220 207 L HN 0.449 nan 8.230 nan 0.000 0.423 208 L N 3.993 125.242 121.223 0.044 0.000 2.483 208 L HA 0.091 4.427 4.340 -0.007 0.000 0.277 208 L C 0.697 177.685 176.870 0.196 0.000 1.248 208 L CA 0.686 55.588 54.840 0.103 0.000 0.825 208 L CB 0.051 42.132 42.059 0.037 0.000 1.096 208 L HN 0.569 nan 8.230 nan 0.000 0.512 209 K N 2.053 122.626 120.400 0.289 0.000 2.185 209 K HA 0.286 4.601 4.320 -0.007 0.000 0.271 209 K C -2.299 174.473 176.600 0.286 0.000 1.013 209 K CA -1.678 54.860 56.287 0.418 0.000 0.943 209 K CB -0.110 32.551 32.500 0.268 0.000 0.998 209 K HN 0.306 nan 8.250 nan 0.000 0.468 210 P HA -0.127 nan 4.420 nan 0.000 0.255 210 P C 0.478 177.877 177.300 0.166 0.000 1.161 210 P CA 1.330 64.553 63.100 0.205 0.000 0.768 210 P CB 0.139 31.902 31.700 0.106 0.000 0.746 211 G N 1.780 110.705 108.800 0.209 0.000 2.141 211 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.242 211 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.242 211 G C 0.274 175.282 174.900 0.180 0.000 0.982 211 G CA 0.011 45.225 45.100 0.190 0.000 0.662 211 G HN 0.559 nan 8.290 nan 0.000 0.527 212 E N -0.014 120.292 120.200 0.178 0.000 2.397 212 E HA 0.702 5.047 4.350 -0.007 0.000 0.254 212 E C 0.568 177.233 176.600 0.107 0.000 1.231 212 E CA 0.602 57.079 56.400 0.127 0.000 0.954 212 E CB 0.701 30.470 29.700 0.115 0.000 1.024 212 E HN 0.231 nan 8.360 nan 0.000 0.481 213 T N 0.324 114.923 114.554 0.075 0.000 2.903 213 T HA 0.485 4.831 4.350 -0.007 0.000 0.299 213 T C -1.663 173.062 174.700 0.041 0.000 1.093 213 T CA -0.703 61.430 62.100 0.055 0.000 1.002 213 T CB 1.058 69.967 68.868 0.069 0.000 1.127 213 T HN 0.172 nan 8.240 nan 0.000 0.488 214 V N 5.148 125.075 119.914 0.021 0.000 2.334 214 V HA 0.476 4.592 4.120 -0.007 0.000 0.281 214 V C -0.048 176.069 176.094 0.038 0.000 1.016 214 V CA -0.725 61.596 62.300 0.036 0.000 0.832 214 V CB 0.859 32.687 31.823 0.008 0.000 0.999 214 V HN 0.955 nan 8.190 nan 0.000 0.439 215 N N 4.721 123.463 118.700 0.069 0.000 2.518 215 N HA 0.628 5.364 4.740 -0.007 0.000 0.284 215 N C 0.976 176.551 175.510 0.109 0.000 1.230 215 N CA -0.090 53.001 53.050 0.070 0.000 0.941 215 N CB 1.636 40.161 38.487 0.064 0.000 1.219 215 N HN 0.400 nan 8.380 nan 0.000 0.560 216 A N 0.282 123.163 122.820 0.101 0.000 1.883 216 A HA -0.070 4.245 4.320 -0.007 0.000 0.217 216 A C 2.155 179.831 177.584 0.154 0.000 1.186 216 A CA 2.346 54.466 52.037 0.138 0.000 0.624 216 A CB -1.728 17.331 19.000 0.098 0.000 0.822 216 A HN 0.872 nan 8.150 nan 0.000 0.444 217 A N -0.186 122.696 122.820 0.105 0.000 1.845 217 A HA -0.135 4.181 4.320 -0.007 0.000 0.215 217 A C 2.141 179.789 177.584 0.106 0.000 1.195 217 A CA 2.347 54.435 52.037 0.084 0.000 0.616 217 A CB -0.591 18.443 19.000 0.057 0.000 0.832 217 A HN 0.505 nan 8.150 nan 0.000 0.443 218 R N -0.933 119.635 120.500 0.114 0.000 2.159 218 R HA -0.262 4.074 4.340 -0.007 0.000 0.249 218 R C 1.869 178.283 176.300 0.191 0.000 1.136 218 R CA 2.615 58.793 56.100 0.130 0.000 0.951 218 R CB -1.557 28.817 30.300 0.124 0.000 0.876 218 R HN 0.549 nan 8.270 nan 0.000 0.440 219 Y N 1.374 121.712 120.300 0.063 0.000 2.053 219 Y HA -0.293 4.252 4.550 -0.008 0.000 0.277 219 Y C 2.305 178.215 175.900 0.016 0.000 1.159 219 Y CA 2.355 60.494 58.100 0.065 0.000 1.125 219 Y CB -1.043 37.467 38.460 0.084 0.000 0.969 219 Y HN 0.351 nan 8.280 nan 0.000 0.492 220 Q N -0.618 119.220 119.800 0.063 0.000 1.943 220 Q HA -0.401 3.935 4.340 -0.007 0.000 0.213 220 Q C 2.292 178.237 176.000 -0.092 0.000 1.017 220 Q CA 2.559 58.318 55.803 -0.072 0.000 0.874 220 Q CB -0.516 28.213 28.738 -0.015 0.000 0.960 220 Q HN 0.470 nan 8.270 nan 0.000 0.417 221 Q N 0.475 120.260 119.800 -0.025 0.000 2.207 221 Q HA -0.305 4.030 4.340 -0.007 0.000 0.215 221 Q C 1.804 177.781 176.000 -0.038 0.000 1.006 221 Q CA 2.404 58.194 55.803 -0.021 0.000 0.903 221 Q CB -0.176 28.575 28.738 0.022 0.000 0.947 221 Q HN 0.444 nan 8.270 nan 0.000 0.414 222 Q N -0.943 118.832 119.800 -0.042 0.000 2.046 222 Q HA -0.127 4.209 4.340 -0.007 0.000 0.200 222 Q C 2.168 178.016 176.000 -0.252 0.000 0.975 222 Q CA 1.408 57.161 55.803 -0.084 0.000 0.836 222 Q CB -0.162 28.545 28.738 -0.052 0.000 0.896 222 Q HN 0.338 nan 8.270 nan 0.000 0.428 223 L N 0.884 121.878 121.223 -0.383 0.000 1.997 223 L HA -0.269 4.066 4.340 -0.007 0.000 0.216 223 L C 2.297 179.027 176.870 -0.233 0.000 1.074 223 L CA 1.725 56.319 54.840 -0.411 0.000 0.763 223 L CB -0.896 40.928 42.059 -0.392 0.000 0.890 223 L HN 0.237 nan 8.230 nan 0.000 0.434 224 I N -0.484 119.969 120.570 -0.195 0.000 2.053 224 I HA -0.417 3.748 4.170 -0.007 0.000 0.236 224 I C 2.220 178.245 176.117 -0.153 0.000 1.038 224 I CA 2.213 63.413 61.300 -0.165 0.000 1.304 224 I CB -0.932 36.990 38.000 -0.130 0.000 1.023 224 I HN 0.400 nan 8.210 nan 0.000 0.395 225 N N 0.903 119.530 118.700 -0.122 0.000 2.091 225 N HA -0.244 4.491 4.740 -0.007 0.000 0.193 225 N C 1.951 177.261 175.510 -0.334 0.000 1.021 225 N CA 1.496 54.434 53.050 -0.187 0.000 0.862 225 N CB -0.365 38.099 38.487 -0.038 0.000 1.018 225 N HN 0.284 nan 8.380 nan 0.000 0.429 226 L N 1.539 122.680 121.223 -0.136 0.000 1.963 226 L HA -0.258 4.077 4.340 -0.007 0.000 0.220 226 L C 1.717 178.532 176.870 -0.091 0.000 1.076 226 L CA 1.894 56.701 54.840 -0.055 0.000 0.772 226 L CB -1.124 40.833 42.059 -0.170 0.000 0.892 226 L HN 0.140 nan 8.230 nan 0.000 0.435 227 N N -0.858 117.808 118.700 -0.057 0.000 2.021 227 N HA -0.336 4.400 4.740 -0.007 0.000 0.198 227 N C 2.073 177.533 175.510 -0.084 0.000 1.041 227 N CA 1.993 55.020 53.050 -0.038 0.000 0.862 227 N CB -0.265 38.116 38.487 -0.177 0.000 1.048 227 N HN 0.371 nan 8.380 nan 0.000 0.427 228 R N 0.530 120.946 120.500 -0.139 0.000 2.119 228 R HA -0.216 4.119 4.340 -0.007 0.000 0.246 228 R C 2.000 178.223 176.300 -0.128 0.000 1.146 228 R CA 1.794 57.812 56.100 -0.135 0.000 0.962 228 R CB -0.297 29.907 30.300 -0.159 0.000 0.863 228 R HN 0.286 nan 8.270 nan 0.000 0.442 229 A N 0.801 123.509 122.820 -0.187 0.000 1.929 229 A HA -0.107 4.208 4.320 -0.007 0.000 0.216 229 A C 2.010 179.569 177.584 -0.041 0.000 1.176 229 A CA 1.141 53.081 52.037 -0.160 0.000 0.628 229 A CB -0.556 18.261 19.000 -0.306 0.000 0.816 229 A HN 0.411 nan 8.150 nan 0.000 0.444 230 L N -0.144 121.076 121.223 -0.005 0.000 1.955 230 L HA -0.225 4.110 4.340 -0.007 0.000 0.213 230 L C 2.448 179.374 176.870 0.092 0.000 1.072 230 L CA 2.521 57.404 54.840 0.071 0.000 0.755 230 L CB -0.893 41.231 42.059 0.108 0.000 0.888 230 L HN 0.404 nan 8.230 nan 0.000 0.432 231 Q N 0.377 120.215 119.800 0.064 0.000 2.096 231 Q HA -0.284 4.052 4.340 -0.007 0.000 0.208 231 Q C 2.283 178.315 176.000 0.052 0.000 0.993 231 Q CA 2.544 58.386 55.803 0.065 0.000 0.862 231 Q CB -0.709 28.035 28.738 0.010 0.000 0.915 231 Q HN 0.762 nan 8.270 nan 0.000 0.416 232 R N 0.101 120.613 120.500 0.019 0.000 2.062 232 R HA -0.013 4.322 4.340 -0.007 0.000 0.229 232 R C 2.102 178.419 176.300 0.029 0.000 1.128 232 R CA 0.890 56.997 56.100 0.010 0.000 0.960 232 R CB -0.203 30.087 30.300 -0.016 0.000 0.855 232 R HN -0.092 nan 8.270 nan 0.000 0.432 233 K N 0.380 120.805 120.400 0.041 0.000 2.217 233 K HA 0.059 4.375 4.320 -0.007 0.000 0.202 233 K C 0.215 176.867 176.600 0.086 0.000 1.051 233 K CA 0.630 56.950 56.287 0.056 0.000 0.952 233 K CB 0.248 32.785 32.500 0.062 0.000 0.736 233 K HN 0.104 nan 8.250 nan 0.000 0.453 234 R N 0.562 121.138 120.500 0.127 0.000 2.337 234 R HA 0.216 4.552 4.340 -0.007 0.000 0.319 234 R C -2.105 174.268 176.300 0.121 0.000 0.954 234 R CA -2.037 54.167 56.100 0.175 0.000 0.840 234 R CB 1.212 31.763 30.300 0.419 0.000 1.164 234 R HN -0.086 nan 8.270 nan 0.000 0.472 235 P HA -0.199 nan 4.420 nan 0.000 0.202 235 P C 0.989 178.283 177.300 -0.010 0.000 1.189 235 P CA 1.079 64.188 63.100 0.014 0.000 0.921 235 P CB 0.118 31.813 31.700 -0.008 0.000 0.756 236 E N -0.758 119.385 120.200 -0.095 0.000 2.257 236 E HA -0.317 4.029 4.350 -0.007 0.000 0.229 236 E C 1.350 177.895 176.600 -0.091 0.000 1.089 236 E CA 1.918 58.224 56.400 -0.157 0.000 0.947 236 E CB -1.885 27.625 29.700 -0.316 0.000 0.808 236 E HN 0.288 nan 8.360 nan 0.000 0.471 237 Y N 1.739 122.076 120.300 0.060 0.000 2.749 237 Y HA 0.047 4.593 4.550 -0.008 0.000 0.321 237 Y C 1.386 177.318 175.900 0.053 0.000 1.195 237 Y CA 0.687 58.834 58.100 0.078 0.000 1.338 237 Y CB -0.403 38.123 38.460 0.111 0.000 1.017 237 Y HN 0.211 nan 8.280 nan 0.000 0.517 244 V N 2.916 123.002 119.914 0.286 0.000 2.398 244 V HA 0.391 4.506 4.120 -0.007 0.000 0.286 244 V C -0.040 175.984 176.094 -0.116 0.000 1.026 244 V CA -0.772 61.567 62.300 0.065 0.000 0.868 244 V CB 1.466 33.226 31.823 -0.106 0.000 0.982 244 V HN 0.406 nan 8.190 nan 0.000 0.443 245 I N 5.338 125.809 120.570 -0.165 0.000 2.363 245 I HA 0.279 4.445 4.170 -0.007 0.000 0.292 245 I C -0.242 175.709 176.117 -0.277 0.000 1.075 245 I CA -0.094 61.082 61.300 -0.206 0.000 1.333 245 I CB -0.050 37.807 38.000 -0.239 0.000 1.415 245 I HN 0.444 nan 8.210 nan 0.000 0.502 246 F N 8.271 127.940 119.950 -0.469 0.000 2.404 246 F HA 0.599 5.121 4.527 -0.007 0.000 0.339 246 F C -0.589 174.984 175.800 -0.379 0.000 1.105 246 F CA -1.060 56.621 58.000 -0.531 0.000 1.087 246 F CB 1.482 40.088 39.000 -0.656 0.000 1.143 246 F HN 0.316 nan 8.300 nan 0.000 0.491 247 L N 7.712 128.413 121.223 -0.870 0.000 2.441 247 L HA 0.477 4.813 4.340 -0.007 0.000 0.270 247 L C -1.528 174.984 176.870 -0.596 0.000 0.973 247 L CA -0.279 54.239 54.840 -0.537 0.000 0.842 247 L CB 1.021 42.907 42.059 -0.288 0.000 1.239 247 L HN 0.799 nan 8.230 nan 0.000 0.406 248 H N 1.407 120.262 119.070 -0.359 0.000 3.012 248 H HA 0.545 5.096 4.556 -0.007 0.000 0.367 248 H C -1.584 173.667 175.328 -0.128 0.000 1.211 248 H CA -1.100 54.826 56.048 -0.203 0.000 1.139 248 H CB 1.675 31.412 29.762 -0.042 0.000 1.838 248 H HN 0.640 nan 8.280 nan 0.000 0.550 249 D N 1.663 122.072 120.400 0.016 0.000 2.382 249 D HA -0.080 4.555 4.640 -0.007 0.000 0.245 249 D C -0.164 176.029 176.300 -0.179 0.000 1.120 249 D CA -0.473 53.371 54.000 -0.260 0.000 0.890 249 D CB 0.509 41.198 40.800 -0.185 0.000 1.201 249 D HN 0.492 nan 8.370 nan 0.000 0.433 250 N N 0.689 119.285 118.700 -0.173 0.000 2.944 250 N HA 0.157 4.893 4.740 -0.007 0.000 0.288 250 N C 0.283 175.645 175.510 -0.247 0.000 1.334 250 N CA 0.044 53.008 53.050 -0.142 0.000 1.063 250 N CB -0.617 37.824 38.487 -0.076 0.000 1.386 250 N HN 0.542 nan 8.380 nan 0.000 0.552 251 A N 1.465 123.978 122.820 -0.512 0.000 2.454 251 A HA 0.072 4.388 4.320 -0.007 0.000 0.256 251 A C -0.636 176.749 177.584 -0.331 0.000 1.132 251 A CA -0.407 51.274 52.037 -0.593 0.000 0.810 251 A CB -0.043 18.175 19.000 -1.304 0.000 1.083 251 A HN 0.222 nan 8.150 nan 0.000 0.516 252 P HA 0.025 nan 4.420 nan 0.000 0.234 252 P C 1.157 178.408 177.300 -0.081 0.000 1.175 252 P CA 1.316 64.345 63.100 -0.119 0.000 0.801 252 P CB 0.356 32.010 31.700 -0.077 0.000 0.891 253 S N -1.054 114.567 115.700 -0.130 0.000 2.528 253 S HA 0.004 4.470 4.470 -0.007 0.000 0.219 253 S C 1.465 176.154 174.600 0.148 0.000 0.985 253 S CA 0.161 58.354 58.200 -0.011 0.000 0.914 253 S CB -0.914 62.245 63.200 -0.068 0.000 0.776 253 S HN 0.308 nan 8.310 nan 0.000 0.526 254 H N -1.268 117.703 119.070 -0.166 0.000 2.648 254 H HA 0.199 4.750 4.556 -0.008 0.000 0.265 254 H C 1.119 176.455 175.328 0.013 0.000 0.961 254 H CA 0.474 56.497 56.048 -0.042 0.000 1.185 254 H CB 0.335 29.834 29.762 -0.439 0.000 1.449 254 H HN 0.247 nan 8.280 nan 0.000 0.523 255 T N 1.100 115.707 114.554 0.088 0.000 3.264 255 T HA 0.385 4.730 4.350 -0.007 0.000 0.257 255 T C 0.439 175.190 174.700 0.085 0.000 0.976 255 T CA -0.398 61.748 62.100 0.076 0.000 0.908 255 T CB -0.822 68.052 68.868 0.010 0.000 1.082 255 T HN 0.349 nan 8.240 nan 0.000 0.567 256 A N 1.056 123.954 122.820 0.130 0.000 2.477 256 A HA 0.373 4.689 4.320 -0.007 0.000 0.246 256 A C 1.607 179.247 177.584 0.094 0.000 1.078 256 A CA -0.363 51.742 52.037 0.113 0.000 0.770 256 A CB 0.183 19.276 19.000 0.156 0.000 1.011 256 A HN 0.621 nan 8.150 nan 0.000 0.494 257 R N 2.001 122.541 120.500 0.066 0.000 2.091 257 R HA -0.184 4.152 4.340 -0.007 0.000 0.238 257 R C 2.084 178.416 176.300 0.053 0.000 1.136 257 R CA 1.824 57.955 56.100 0.052 0.000 0.959 257 R CB -0.292 30.031 30.300 0.038 0.000 0.856 257 R HN 0.849 nan 8.270 nan 0.000 0.437 258 A N 0.178 123.032 122.820 0.056 0.000 1.841 258 A HA -0.101 4.214 4.320 -0.007 0.000 0.214 258 A C 2.256 179.870 177.584 0.049 0.000 1.195 258 A CA 1.639 53.703 52.037 0.045 0.000 0.611 258 A CB -0.672 18.355 19.000 0.045 0.000 0.835 258 A HN 0.211 nan 8.150 nan 0.000 0.443 259 V N 0.512 120.475 119.914 0.082 0.000 2.407 259 V HA -0.263 3.852 4.120 -0.007 0.000 0.248 259 V C 2.608 178.755 176.094 0.089 0.000 1.055 259 V CA 2.185 64.537 62.300 0.086 0.000 1.049 259 V CB -1.011 30.915 31.823 0.171 0.000 0.662 259 V HN 0.661 nan 8.190 nan 0.000 0.455 260 R N 0.284 120.849 120.500 0.108 0.000 2.117 260 R HA -0.234 4.102 4.340 -0.007 0.000 0.243 260 R C 1.792 178.127 176.300 0.058 0.000 1.143 260 R CA 2.253 58.414 56.100 0.102 0.000 0.968 260 R CB -0.280 30.074 30.300 0.090 0.000 0.863 260 R HN 0.481 nan 8.270 nan 0.000 0.444 261 D N -1.104 119.319 120.400 0.037 0.000 2.333 261 D HA -0.009 4.626 4.640 -0.007 0.000 0.208 261 D C 1.223 177.514 176.300 -0.015 0.000 0.984 261 D CA 0.986 54.992 54.000 0.010 0.000 0.873 261 D CB 0.298 41.103 40.800 0.008 0.000 0.935 261 D HN 0.261 nan 8.370 nan 0.000 0.521 262 T N 0.098 114.643 114.554 -0.015 0.000 3.067 262 T HA 0.127 4.472 4.350 -0.007 0.000 0.257 262 T C 2.043 176.690 174.700 -0.088 0.000 1.105 262 T CA 0.272 62.339 62.100 -0.055 0.000 1.104 262 T CB 0.484 69.320 68.868 -0.053 0.000 0.925 262 T HN 0.070 nan 8.240 nan 0.000 0.498 263 L N 0.431 121.627 121.223 -0.044 0.000 2.185 263 L HA 0.186 4.522 4.340 -0.007 0.000 0.198 263 L C 2.691 179.529 176.870 -0.053 0.000 1.079 263 L CA 0.861 55.678 54.840 -0.039 0.000 0.780 263 L CB -0.357 41.731 42.059 0.048 0.000 0.955 263 L HN 0.137 nan 8.230 nan 0.000 0.462 264 E N 0.248 120.439 120.200 -0.016 0.000 2.065 264 E HA -0.297 4.049 4.350 -0.007 0.000 0.201 264 E C 1.588 178.149 176.600 -0.065 0.000 1.016 264 E CA 2.193 58.580 56.400 -0.022 0.000 0.818 264 E CB -0.039 29.658 29.700 -0.005 0.000 0.749 264 E HN 0.506 nan 8.360 nan 0.000 0.453 265 T N -1.007 113.501 114.554 -0.076 0.000 3.400 265 T HA -0.029 4.316 4.350 -0.007 0.000 0.254 265 T C 1.162 175.766 174.700 -0.161 0.000 1.153 265 T CA 0.401 62.442 62.100 -0.099 0.000 1.012 265 T CB 0.279 69.099 68.868 -0.080 0.000 0.994 265 T HN 0.147 nan 8.240 nan 0.000 0.555 266 L N 0.504 121.601 121.223 -0.210 0.000 2.803 266 L HA 0.477 4.812 4.340 -0.007 0.000 0.246 266 L C 0.101 176.719 176.870 -0.421 0.000 1.100 266 L CA 0.108 54.727 54.840 -0.367 0.000 0.919 266 L CB -0.828 40.947 42.059 -0.474 0.000 1.285 266 L HN 0.572 nan 8.230 nan 0.000 0.522 267 N N 0.607 119.161 118.700 -0.243 0.000 2.394 267 N HA -0.221 4.515 4.740 -0.007 0.000 0.288 267 N C -1.740 173.678 175.510 -0.153 0.000 1.501 267 N CA 0.451 53.405 53.050 -0.159 0.000 0.707 267 N CB -0.269 38.127 38.487 -0.150 0.000 0.936 267 N HN 0.279 nan 8.380 nan 0.000 0.475 268 W N 2.205 123.448 121.300 -0.095 0.000 3.479 268 W HA 0.223 4.879 4.660 -0.007 0.000 0.304 268 W C -0.363 176.114 176.519 -0.070 0.000 1.243 268 W CA -0.680 56.603 57.345 -0.103 0.000 1.202 268 W CB 0.830 30.185 29.460 -0.175 0.000 1.346 268 W HN 0.430 nan 8.180 nan 0.000 0.539 269 E N 1.810 122.108 120.200 0.163 0.000 2.159 269 E HA 0.315 4.660 4.350 -0.007 0.000 0.272 269 E C -0.218 176.387 176.600 0.008 0.000 1.138 269 E CA 0.017 56.441 56.400 0.040 0.000 0.915 269 E CB 0.604 30.284 29.700 -0.034 0.000 1.028 269 E HN 0.162 nan 8.360 nan 0.000 0.423 270 V N 6.834 126.765 119.914 0.028 0.000 2.157 270 V HA 0.007 4.122 4.120 -0.007 0.000 0.241 270 V C 0.757 176.837 176.094 -0.023 0.000 1.349 270 V CA -0.360 61.953 62.300 0.020 0.000 1.319 270 V CB -0.644 31.221 31.823 0.070 0.000 1.421 270 V HN 0.713 nan 8.190 nan 0.000 0.501 271 L N 6.814 127.985 121.223 -0.086 0.000 2.525 271 L HA 0.211 4.547 4.340 -0.007 0.000 0.278 271 L C -1.385 175.470 176.870 -0.025 0.000 1.218 271 L CA -0.384 54.393 54.840 -0.105 0.000 0.878 271 L CB 1.232 43.192 42.059 -0.165 0.000 1.127 271 L HN 0.380 nan 8.230 nan 0.000 0.492 272 P HA 0.139 nan 4.420 nan 0.000 0.274 272 P C -1.024 176.354 177.300 0.131 0.000 1.246 272 P CA 0.061 63.188 63.100 0.044 0.000 0.795 272 P CB 0.846 32.539 31.700 -0.012 0.000 1.006 273 H N -0.090 118.997 119.070 0.028 0.000 3.273 273 H HA 0.362 4.914 4.556 -0.008 0.000 0.312 273 H C -0.916 174.437 175.328 0.042 0.000 1.301 273 H CA -0.500 55.585 56.048 0.062 0.000 1.578 273 H CB 0.582 30.400 29.762 0.093 0.000 2.161 273 H HN 0.575 nan 8.280 nan 0.000 0.399 274 A N 3.185 126.063 122.820 0.098 0.000 2.532 274 A HA 0.477 4.793 4.320 -0.007 0.000 0.248 274 A C 0.584 178.253 177.584 0.142 0.000 1.118 274 A CA 0.401 52.477 52.037 0.065 0.000 0.805 274 A CB -0.278 18.705 19.000 -0.029 0.000 1.068 274 A HN 0.975 nan 8.150 nan 0.000 0.518 275 A N -1.197 121.609 122.820 -0.023 0.000 2.371 275 A HA 0.511 4.827 4.320 -0.007 0.000 0.257 275 A C -0.019 177.518 177.584 -0.078 0.000 1.089 275 A CA 0.148 52.083 52.037 -0.171 0.000 0.794 275 A CB -0.606 18.127 19.000 -0.444 0.000 1.029 275 A HN 1.379 nan 8.150 nan 0.000 0.488 276 Y N 0.406 120.732 120.300 0.044 0.000 3.108 276 Y HA -0.217 4.328 4.550 -0.008 0.000 0.208 276 Y C 0.549 176.513 175.900 0.107 0.000 1.245 276 Y CA 0.426 58.556 58.100 0.050 0.000 1.171 276 Y CB -1.887 36.545 38.460 -0.048 0.000 1.331 276 Y HN 0.492 nan 8.280 nan 0.000 0.534 277 S N 0.377 116.256 115.700 0.299 0.000 2.062 277 S HA 0.145 4.611 4.470 -0.007 0.000 0.163 277 S C -1.312 173.439 174.600 0.251 0.000 1.612 277 S CA -0.754 57.539 58.200 0.155 0.000 1.251 277 S CB 0.762 63.916 63.200 -0.078 0.000 1.174 277 S HN 0.278 nan 8.310 nan 0.000 0.428 278 P HA -0.017 nan 4.420 nan 0.000 0.236 278 P C 0.411 177.934 177.300 0.371 0.000 1.177 278 P CA 0.731 64.037 63.100 0.344 0.000 0.773 278 P CB 0.044 31.910 31.700 0.277 0.000 0.878 279 D N -0.911 119.673 120.400 0.306 0.000 2.340 279 D HA -0.015 4.621 4.640 -0.007 0.000 0.220 279 D C 1.317 177.809 176.300 0.320 0.000 1.039 279 D CA 0.220 54.393 54.000 0.289 0.000 0.866 279 D CB -0.333 40.491 40.800 0.040 0.000 0.913 279 D HN 0.169 nan 8.370 nan 0.000 0.523 280 L N -0.119 121.305 121.223 0.335 0.000 2.858 280 L HA 0.377 4.713 4.340 -0.007 0.000 0.251 280 L C 0.466 177.569 176.870 0.389 0.000 1.149 280 L CA -0.064 54.946 54.840 0.283 0.000 0.955 280 L CB 0.147 42.227 42.059 0.035 0.000 1.289 280 L HN -0.008 nan 8.230 nan 0.000 0.542 281 A N 0.774 123.851 122.820 0.428 0.000 2.341 281 A HA 0.528 4.844 4.320 -0.007 0.000 0.326 281 A C -1.622 175.767 177.584 -0.325 0.000 1.402 281 A CA -1.188 50.978 52.037 0.215 0.000 0.957 281 A CB 0.626 19.822 19.000 0.327 0.000 1.151 281 A HN -0.035 nan 8.150 nan 0.000 0.533 282 P HA -0.278 nan 4.420 nan 0.000 0.216 282 P C 1.911 179.011 177.300 -0.334 0.000 1.167 282 P CA 2.581 65.174 63.100 -0.846 0.000 0.914 282 P CB 0.092 31.614 31.700 -0.296 0.000 0.793 283 S N -0.915 114.807 115.700 0.037 0.000 2.372 283 S HA -0.263 4.203 4.470 -0.007 0.000 0.227 283 S C 1.775 175.988 174.600 -0.644 0.000 1.044 283 S CA 1.824 59.895 58.200 -0.215 0.000 1.050 283 S CB -1.568 61.541 63.200 -0.151 0.000 0.901 283 S HN 0.146 nan 8.310 nan 0.000 0.447 284 D N 1.575 121.856 120.400 -0.197 0.000 2.096 284 D HA -0.094 4.542 4.640 -0.007 0.000 0.200 284 D C 2.173 178.573 176.300 0.166 0.000 0.980 284 D CA 1.865 56.000 54.000 0.225 0.000 0.860 284 D CB -0.545 40.429 40.800 0.291 0.000 1.005 284 D HN 0.710 nan 8.370 nan 0.000 0.449 285 Y N -0.209 120.230 120.300 0.232 0.000 2.207 285 Y HA -0.171 4.374 4.550 -0.008 0.000 0.287 285 Y C 2.318 178.361 175.900 0.239 0.000 1.156 285 Y CA 1.876 60.109 58.100 0.222 0.000 1.182 285 Y CB -0.772 37.812 38.460 0.208 0.000 0.979 285 Y HN 0.167 nan 8.280 nan 0.000 0.521 286 H N -1.137 117.978 119.070 0.076 0.000 2.604 286 H HA 0.125 4.676 4.556 -0.008 0.000 0.273 286 H C 1.539 176.922 175.328 0.091 0.000 0.971 286 H CA 0.598 56.794 56.048 0.248 0.000 1.249 286 H CB 0.205 30.161 29.762 0.324 0.000 1.449 286 H HN 0.331 nan 8.280 nan 0.000 0.512 287 L N -0.822 120.314 121.223 -0.145 0.000 2.276 287 L HA 0.152 4.488 4.340 -0.007 0.000 0.194 287 L C 1.301 178.101 176.870 -0.118 0.000 1.099 287 L CA 1.152 55.752 54.840 -0.399 0.000 0.800 287 L CB -1.050 40.453 42.059 -0.926 0.000 0.994 287 L HN 0.167 nan 8.230 nan 0.000 0.475 288 F N 0.757 120.655 119.950 -0.086 0.000 2.161 288 F HA -0.141 4.381 4.527 -0.008 0.000 0.300 288 F C 2.565 178.359 175.800 -0.010 0.000 1.089 288 F CA 1.015 58.975 58.000 -0.067 0.000 1.282 288 F CB -1.660 37.308 39.000 -0.054 0.000 1.010 288 F HN 0.232 nan 8.300 nan 0.000 0.485 289 A N -0.714 122.250 122.820 0.240 0.000 1.845 289 A HA -0.226 4.089 4.320 -0.007 0.000 0.215 289 A C 2.484 180.193 177.584 0.209 0.000 1.195 289 A CA 2.132 54.292 52.037 0.204 0.000 0.616 289 A CB -1.434 17.703 19.000 0.228 0.000 0.832 289 A HN 0.318 nan 8.150 nan 0.000 0.443 290 S N -0.972 114.854 115.700 0.209 0.000 2.372 290 S HA -0.300 4.166 4.470 -0.007 0.000 0.227 290 S C 2.118 176.905 174.600 0.311 0.000 1.044 290 S CA 2.240 60.604 58.200 0.273 0.000 1.050 290 S CB -0.481 62.915 63.200 0.327 0.000 0.901 290 S HN 0.548 nan 8.310 nan 0.000 0.447 291 M N 0.813 120.508 119.600 0.158 0.000 2.082 291 M HA -0.055 4.420 4.480 -0.007 0.000 0.258 291 M C 2.123 178.348 176.300 -0.125 0.000 1.071 291 M CA 2.147 57.183 55.300 -0.439 0.000 1.103 291 M CB -1.267 31.025 32.600 -0.513 0.000 1.307 291 M HN 0.470 nan 8.290 nan 0.000 0.409 292 G N 0.286 109.073 108.800 -0.021 0.000 2.830 292 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.230 292 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.230 292 G C 1.176 176.051 174.900 -0.041 0.000 1.172 292 G CA 1.823 46.901 45.100 -0.036 0.000 0.764 292 G HN 0.623 nan 8.290 nan 0.000 0.640 293 H N 0.644 119.721 119.070 0.013 0.000 2.610 293 H HA -0.078 4.475 4.556 -0.005 0.000 0.298 293 H C 2.984 178.320 175.328 0.014 0.000 1.035 293 H CA 1.640 57.700 56.048 0.020 0.000 1.123 293 H CB -0.943 28.844 29.762 0.041 0.000 1.447 293 H HN 0.394 nan 8.280 nan 0.000 0.659 294 A N 1.541 124.490 122.820 0.214 0.000 2.285 294 A HA -0.098 4.218 4.320 -0.007 0.000 0.214 294 A C 2.179 179.855 177.584 0.152 0.000 1.188 294 A CA 0.538 52.679 52.037 0.173 0.000 0.707 294 A CB -0.678 18.460 19.000 0.230 0.000 0.771 294 A HN 0.383 nan 8.150 nan 0.000 0.488 295 L N -1.247 119.999 121.223 0.039 0.000 2.612 295 L HA 0.340 4.676 4.340 -0.007 0.000 0.230 295 L C 0.917 177.684 176.870 -0.171 0.000 1.140 295 L CA 0.766 55.548 54.840 -0.097 0.000 0.896 295 L CB -0.966 41.030 42.059 -0.105 0.000 1.065 295 L HN 0.408 nan 8.230 nan 0.000 0.447 296 A N 0.019 122.783 122.820 -0.094 0.000 2.256 296 A HA 0.421 4.737 4.320 -0.007 0.000 0.318 296 A C 1.121 178.625 177.584 -0.134 0.000 1.103 296 A CA 0.320 52.294 52.037 -0.105 0.000 0.860 296 A CB 0.519 19.488 19.000 -0.051 0.000 1.182 296 A HN 0.530 nan 8.150 nan 0.000 0.501 297 E N -1.501 118.621 120.200 -0.130 0.000 3.343 297 E HA -0.351 3.994 4.350 -0.007 0.000 0.281 297 E C 0.177 176.646 176.600 -0.219 0.000 0.914 297 E CA 1.720 58.038 56.400 -0.137 0.000 0.884 297 E CB -1.529 28.122 29.700 -0.082 0.000 1.445 297 E HN 0.576 nan 8.360 nan 0.000 0.468 298 Q N 1.186 120.785 119.800 -0.334 0.000 2.327 298 Q HA 0.378 4.714 4.340 -0.007 0.000 0.254 298 Q C -0.593 174.965 176.000 -0.737 0.000 0.952 298 Q CA 0.045 55.501 55.803 -0.579 0.000 0.884 298 Q CB 0.956 29.209 28.738 -0.808 0.000 1.224 298 Q HN 0.296 nan 8.270 nan 0.000 0.422 299 R N 2.301 122.349 120.500 -0.754 0.000 2.670 299 R HA 0.549 4.884 4.340 -0.007 0.000 0.289 299 R C -1.163 174.686 176.300 -0.751 0.000 0.965 299 R CA -0.559 55.185 56.100 -0.594 0.000 0.899 299 R CB 1.375 31.516 30.300 -0.266 0.000 1.173 299 R HN 0.435 nan 8.270 nan 0.000 0.456 300 F N 1.537 121.410 119.950 -0.130 0.000 2.445 300 F HA 0.178 4.700 4.527 -0.008 0.000 0.348 300 F C 0.770 176.602 175.800 0.054 0.000 1.125 300 F CA -1.513 56.383 58.000 -0.173 0.000 0.983 300 F CB 1.409 40.097 39.000 -0.520 0.000 1.198 300 F HN 0.653 nan 8.300 nan 0.000 0.436 301 D N 0.615 121.158 120.400 0.238 0.000 2.097 301 D HA -0.047 4.588 4.640 -0.007 0.000 0.197 301 D C 0.328 176.822 176.300 0.323 0.000 0.984 301 D CA 1.168 55.307 54.000 0.231 0.000 0.826 301 D CB 0.038 40.928 40.800 0.150 0.000 0.973 301 D HN 0.294 nan 8.370 nan 0.000 0.460 302 S N -2.324 113.565 115.700 0.315 0.000 2.541 302 S HA 0.238 4.703 4.470 -0.007 0.000 0.280 302 S C 0.363 175.195 174.600 0.387 0.000 1.112 302 S CA -1.016 57.404 58.200 0.367 0.000 0.925 302 S CB 1.076 64.418 63.200 0.237 0.000 1.067 302 S HN 0.323 nan 8.310 nan 0.000 0.479 303 Y N 2.108 122.632 120.300 0.374 0.000 2.062 303 Y HA -0.307 4.238 4.550 -0.007 0.000 0.276 303 Y C 2.064 178.009 175.900 0.074 0.000 1.189 303 Y CA 2.231 60.486 58.100 0.259 0.000 1.130 303 Y CB -0.228 38.416 38.460 0.306 0.000 0.959 303 Y HN 0.751 nan 8.280 nan 0.000 0.499 304 E N 0.358 120.870 120.200 0.520 0.000 2.171 304 E HA -0.196 4.149 4.350 -0.007 0.000 0.197 304 E C 2.295 179.031 176.600 0.226 0.000 0.997 304 E CA 1.350 57.958 56.400 0.347 0.000 0.810 304 E CB -0.454 29.352 29.700 0.177 0.000 0.738 304 E HN 0.514 nan 8.360 nan 0.000 0.467 305 S N 0.501 116.301 115.700 0.167 0.000 2.368 305 S HA -0.101 4.365 4.470 -0.007 0.000 0.224 305 S C 2.296 176.903 174.600 0.012 0.000 1.029 305 S CA 1.068 59.343 58.200 0.126 0.000 0.988 305 S CB -0.228 63.068 63.200 0.161 0.000 0.838 305 S HN 0.073 nan 8.310 nan 0.000 0.462 306 V N 2.012 121.764 119.914 -0.271 0.000 2.220 306 V HA -0.256 3.859 4.120 -0.007 0.000 0.246 306 V C 2.384 178.394 176.094 -0.141 0.000 1.049 306 V CA 1.998 63.920 62.300 -0.630 0.000 1.003 306 V CB -0.676 30.627 31.823 -0.867 0.000 0.634 306 V HN 0.398 nan 8.190 nan 0.000 0.444 307 K N 0.141 120.538 120.400 -0.005 0.000 2.052 307 K HA -0.347 3.969 4.320 -0.007 0.000 0.215 307 K C 2.245 178.989 176.600 0.240 0.000 1.053 307 K CA 2.405 58.813 56.287 0.203 0.000 0.934 307 K CB -0.270 32.408 32.500 0.297 0.000 0.717 307 K HN 0.298 nan 8.250 nan 0.000 0.450 308 K N 0.054 120.579 120.400 0.208 0.000 2.059 308 K HA -0.229 4.086 4.320 -0.007 0.000 0.212 308 K C 1.746 178.497 176.600 0.251 0.000 1.050 308 K CA 2.115 58.532 56.287 0.216 0.000 0.927 308 K CB -0.662 31.957 32.500 0.198 0.000 0.714 308 K HN 0.423 nan 8.250 nan 0.000 0.447 309 W N 0.045 121.371 121.300 0.043 0.000 2.379 309 W HA -0.092 4.564 4.660 -0.007 0.000 0.307 309 W C 1.558 178.123 176.519 0.076 0.000 1.200 309 W CA 0.823 58.201 57.345 0.055 0.000 1.297 309 W CB -0.318 29.140 29.460 -0.003 0.000 1.140 309 W HN 0.068 nan 8.180 nan 0.000 0.507 310 L N 1.081 122.444 121.223 0.234 0.000 2.089 310 L HA -0.271 4.065 4.340 -0.007 0.000 0.213 310 L C 1.958 178.939 176.870 0.184 0.000 1.079 310 L CA 2.143 57.043 54.840 0.100 0.000 0.758 310 L CB -1.605 40.538 42.059 0.140 0.000 0.891 310 L HN 0.096 nan 8.230 nan 0.000 0.433 311 D N -0.511 120.024 120.400 0.225 0.000 2.075 311 D HA -0.178 4.458 4.640 -0.007 0.000 0.196 311 D C 1.887 178.280 176.300 0.155 0.000 0.985 311 D CA 1.191 55.339 54.000 0.247 0.000 0.834 311 D CB -0.016 40.931 40.800 0.245 0.000 0.987 311 D HN 0.410 nan 8.370 nan 0.000 0.452 312 E N 0.431 120.680 120.200 0.081 0.000 2.072 312 E HA -0.248 4.098 4.350 -0.007 0.000 0.218 312 E C 1.885 178.480 176.600 -0.009 0.000 1.051 312 E CA 1.582 57.999 56.400 0.027 0.000 0.880 312 E CB -0.370 29.329 29.700 -0.002 0.000 0.783 312 E HN 0.290 nan 8.360 nan 0.000 0.473 313 W N 0.822 121.894 121.300 -0.381 0.000 2.248 313 W HA -0.305 4.351 4.660 -0.008 0.000 0.328 313 W C 2.063 178.464 176.519 -0.196 0.000 1.251 313 W CA 1.987 59.057 57.345 -0.460 0.000 1.178 313 W CB -1.091 27.807 29.460 -0.936 0.000 1.167 313 W HN 0.047 nan 8.180 nan 0.000 0.460 314 F N 0.410 120.310 119.950 -0.083 0.000 2.094 314 F HA -0.408 4.115 4.527 -0.007 0.000 0.296 314 F C 2.393 178.125 175.800 -0.113 0.000 1.070 314 F CA 2.740 60.655 58.000 -0.142 0.000 1.255 314 F CB -1.624 37.319 39.000 -0.095 0.000 1.000 314 F HN 0.062 nan 8.300 nan 0.000 0.490 315 A N -0.449 122.446 122.820 0.125 0.000 1.823 315 A HA 0.064 4.379 4.320 -0.007 0.000 0.214 315 A C 2.445 180.038 177.584 0.015 0.000 1.225 315 A CA 1.834 53.912 52.037 0.068 0.000 0.604 315 A CB -1.567 17.473 19.000 0.066 0.000 0.878 315 A HN 0.346 nan 8.150 nan 0.000 0.450 316 A N -0.293 122.508 122.820 -0.032 0.000 1.969 316 A HA -0.226 4.089 4.320 -0.007 0.000 0.223 316 A C 1.167 178.717 177.584 -0.057 0.000 1.218 316 A CA 1.885 53.890 52.037 -0.053 0.000 0.667 316 A CB -0.794 18.155 19.000 -0.085 0.000 0.826 316 A HN 0.375 nan 8.150 nan 0.000 0.472 317 K N 1.889 122.220 120.400 -0.115 0.000 2.366 317 K HA -0.001 4.315 4.320 -0.007 0.000 0.279 317 K C -0.325 176.384 176.600 0.182 0.000 1.098 317 K CA -0.023 56.249 56.287 -0.025 0.000 1.087 317 K CB -0.383 32.077 32.500 -0.067 0.000 0.901 317 K HN 0.489 nan 8.250 nan 0.000 0.463 318 D N 2.637 123.111 120.400 0.123 0.000 2.571 318 D HA -0.109 4.526 4.640 -0.007 0.000 0.231 318 D C 0.828 177.298 176.300 0.283 0.000 1.133 318 D CA 0.254 54.342 54.000 0.147 0.000 0.862 318 D CB 0.615 41.465 40.800 0.083 0.000 1.179 318 D HN 0.328 nan 8.370 nan 0.000 0.474 319 D N 2.778 123.312 120.400 0.223 0.000 2.192 319 D HA -0.296 4.340 4.640 -0.007 0.000 0.189 319 D C 1.523 178.064 176.300 0.401 0.000 1.007 319 D CA 1.898 56.057 54.000 0.264 0.000 0.859 319 D CB -0.206 40.680 40.800 0.142 0.000 0.936 319 D HN 0.756 nan 8.370 nan 0.000 0.447 320 E N 0.214 120.575 120.200 0.268 0.000 2.160 320 E HA -0.288 4.058 4.350 -0.007 0.000 0.237 320 E C 1.819 178.712 176.600 0.489 0.000 1.069 320 E CA 1.800 58.361 56.400 0.269 0.000 0.950 320 E CB -0.943 28.839 29.700 0.137 0.000 0.832 320 E HN 0.426 nan 8.360 nan 0.000 0.496 321 F N -0.452 119.630 119.950 0.221 0.000 2.563 321 F HA -0.514 4.010 4.527 -0.004 0.000 0.302 321 F C 2.013 178.005 175.800 0.320 0.000 1.292 321 F CA 2.038 60.124 58.000 0.143 0.000 1.339 321 F CB -0.831 38.060 39.000 -0.181 0.000 0.853 321 F HN 0.313 nan 8.300 nan 0.000 0.604 322 Y N -0.821 119.675 120.300 0.327 0.000 2.110 322 Y HA -0.424 4.122 4.550 -0.008 0.000 0.258 322 Y C 2.005 178.136 175.900 0.385 0.000 1.271 322 Y CA 2.108 60.376 58.100 0.280 0.000 1.080 322 Y CB -1.873 36.739 38.460 0.253 0.000 0.892 322 Y HN 0.577 nan 8.280 nan 0.000 0.510 323 W N 1.007 122.551 121.300 0.406 0.000 2.283 323 W HA -0.373 4.283 4.660 -0.006 0.000 0.335 323 W C 2.708 179.380 176.519 0.256 0.000 1.313 323 W CA 3.023 60.553 57.345 0.309 0.000 1.263 323 W CB -0.626 28.973 29.460 0.232 0.000 1.141 323 W HN -0.040 nan 8.180 nan 0.000 0.468 324 R N -0.482 120.347 120.500 0.548 0.000 2.097 324 R HA -0.174 4.162 4.340 -0.007 0.000 0.236 324 R C 2.572 178.820 176.300 -0.087 0.000 1.135 324 R CA 2.140 58.420 56.100 0.300 0.000 0.934 324 R CB -1.530 29.013 30.300 0.405 0.000 0.846 324 R HN 0.434 nan 8.270 nan 0.000 0.431 325 G N 1.475 109.998 108.800 -0.461 0.000 2.574 325 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.220 325 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.220 325 G C 1.319 175.995 174.900 -0.373 0.000 1.173 325 G CA 1.290 45.621 45.100 -1.282 0.000 0.772 325 G HN 0.145 nan 8.290 nan 0.000 0.585 326 I N 0.315 120.722 120.570 -0.272 0.000 2.286 326 I HA -0.056 4.109 4.170 -0.007 0.000 0.245 326 I C 1.771 177.554 176.117 -0.557 0.000 1.104 326 I CA 0.901 61.951 61.300 -0.416 0.000 1.397 326 I CB -1.281 36.436 38.000 -0.472 0.000 1.072 326 I HN 0.244 nan 8.210 nan 0.000 0.417 327 H N 1.745 120.450 119.070 -0.608 0.000 2.611 327 H HA 0.052 4.604 4.556 -0.007 0.000 0.283 327 H C 1.468 176.498 175.328 -0.496 0.000 1.075 327 H CA 0.366 55.979 56.048 -0.724 0.000 1.184 327 H CB 0.394 29.380 29.762 -1.294 0.000 1.294 327 H HN 0.377 nan 8.280 nan 0.000 0.619 328 K N -0.224 119.967 120.400 -0.348 0.000 2.287 328 K HA 0.034 4.350 4.320 -0.007 0.000 0.199 328 K C 2.025 178.312 176.600 -0.523 0.000 1.061 328 K CA -0.337 55.761 56.287 -0.315 0.000 0.976 328 K CB 0.457 32.852 32.500 -0.176 0.000 0.898 328 K HN 0.105 nan 8.250 nan 0.000 0.492 329 L N 1.373 122.204 121.223 -0.654 0.000 2.195 329 L HA -0.243 4.093 4.340 -0.007 0.000 0.225 329 L C -0.767 175.060 176.870 -1.739 0.000 1.096 329 L CA 2.432 56.497 54.840 -1.291 0.000 0.814 329 L CB -2.296 38.922 42.059 -1.402 0.000 0.901 329 L HN 0.061 nan 8.230 nan 0.000 0.446 330 P HA -0.209 nan 4.420 nan 0.000 0.208 330 P C 1.577 178.659 177.300 -0.365 0.000 1.189 330 P CA 1.747 64.438 63.100 -0.681 0.000 0.931 330 P CB -0.157 31.066 31.700 -0.795 0.000 0.783 331 E N -0.141 119.867 120.200 -0.321 0.000 2.114 331 E HA -0.278 4.067 4.350 -0.007 0.000 0.199 331 E C 2.059 178.491 176.600 -0.280 0.000 1.008 331 E CA 1.168 57.436 56.400 -0.221 0.000 0.810 331 E CB -0.587 28.993 29.700 -0.201 0.000 0.739 331 E HN -0.007 nan 8.360 nan 0.000 0.456 332 R N 0.389 120.646 120.500 -0.404 0.000 2.113 332 R HA -0.166 4.170 4.340 -0.007 0.000 0.231 332 R C 2.255 178.465 176.300 -0.151 0.000 1.129 332 R CA 2.061 57.937 56.100 -0.374 0.000 0.915 332 R CB -0.990 29.025 30.300 -0.475 0.000 0.837 332 R HN 0.462 nan 8.270 nan 0.000 0.430 333 W N 0.982 122.263 121.300 -0.031 0.000 2.298 333 W HA -0.230 4.427 4.660 -0.005 0.000 0.328 333 W C 2.092 178.601 176.519 -0.017 0.000 1.259 333 W CA 0.931 58.280 57.345 0.008 0.000 1.251 333 W CB -1.434 28.024 29.460 -0.003 0.000 1.161 333 W HN 0.383 nan 8.180 nan 0.000 0.466 334 E N 0.313 120.633 120.200 0.199 0.000 2.279 334 E HA -0.279 4.066 4.350 -0.007 0.000 0.205 334 E C 1.977 178.586 176.600 0.014 0.000 1.028 334 E CA 2.361 58.816 56.400 0.091 0.000 0.830 334 E CB -0.050 29.670 29.700 0.035 0.000 0.736 334 E HN 0.262 nan 8.360 nan 0.000 0.478 335 K N -0.381 119.966 120.400 -0.088 0.000 2.029 335 K HA -0.068 4.248 4.320 -0.007 0.000 0.205 335 K C 2.460 179.102 176.600 0.069 0.000 1.042 335 K CA 0.793 56.960 56.287 -0.200 0.000 0.949 335 K CB -0.602 31.415 32.500 -0.806 0.000 0.740 335 K HN 0.304 nan 8.250 nan 0.000 0.442 336 c N 1.320 120.093 118.600 0.289 0.000 2.383 336 c HA -0.210 4.355 4.570 -0.007 0.000 0.271 336 c C 2.470 176.696 174.090 0.227 0.000 1.138 336 c CA 1.563 58.152 56.329 0.433 0.000 1.836 336 c CB -1.036 41.707 42.510 0.388 0.000 2.155 336 c HN 0.390 nan 8.230 nan 0.000 0.460 337 V N 1.904 121.917 119.914 0.165 0.000 2.251 337 V HA 0.137 4.253 4.120 -0.007 0.000 0.237 337 V C 2.938 179.082 176.094 0.085 0.000 1.040 337 V CA 2.817 65.180 62.300 0.104 0.000 1.005 337 V CB -1.364 30.514 31.823 0.091 0.000 0.645 337 V HN 0.751 nan 8.190 nan 0.000 0.458 338 A N -0.048 122.813 122.820 0.068 0.000 2.067 338 A HA -0.259 4.056 4.320 -0.007 0.000 0.224 338 A C 2.182 179.806 177.584 0.067 0.000 1.172 338 A CA 2.798 54.866 52.037 0.051 0.000 0.662 338 A CB -1.060 17.957 19.000 0.028 0.000 0.814 338 A HN 0.773 nan 8.150 nan 0.000 0.468 339 S N -0.854 114.908 115.700 0.103 0.000 2.603 339 S HA 0.112 4.578 4.470 -0.007 0.000 0.220 339 S C 0.275 174.933 174.600 0.097 0.000 0.967 339 S CA 0.451 58.727 58.200 0.127 0.000 0.920 339 S CB -0.068 63.272 63.200 0.233 0.000 0.773 339 S HN 0.604 nan 8.310 nan 0.000 0.529 340 D N 0.176 120.621 120.400 0.076 0.000 3.041 340 D HA -0.176 4.460 4.640 -0.007 0.000 0.220 340 D C 1.078 177.403 176.300 0.042 0.000 1.157 340 D CA 1.221 55.253 54.000 0.053 0.000 0.876 340 D CB -1.503 39.324 40.800 0.046 0.000 1.107 340 D HN 0.647 nan 8.370 nan 0.000 0.422 341 G N -0.544 108.286 108.800 0.049 0.000 2.284 341 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.230 341 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.230 341 G C 0.467 175.336 174.900 -0.053 0.000 1.021 341 G CA 0.470 45.571 45.100 0.002 0.000 0.619 341 G HN 0.446 nan 8.290 nan 0.000 0.510 342 K N 0.163 120.564 120.400 0.001 0.000 2.402 342 K HA 0.312 4.628 4.320 -0.007 0.000 0.265 342 K C 0.749 177.329 176.600 -0.035 0.000 0.978 342 K CA -0.017 56.275 56.287 0.009 0.000 0.913 342 K CB 0.285 32.840 32.500 0.091 0.000 0.954 342 K HN 0.310 nan 8.250 nan 0.000 0.511 343 Y N 0.201 120.488 120.300 -0.023 0.000 2.227 343 Y HA 0.048 4.594 4.550 -0.008 0.000 0.405 343 Y C 0.632 176.483 175.900 -0.083 0.000 1.290 343 Y CA 0.205 58.186 58.100 -0.197 0.000 1.892 343 Y CB 0.185 38.550 38.460 -0.158 0.000 1.626 343 Y HN 0.481 nan 8.280 nan 0.000 0.700 344 F N -3.095 117.001 119.950 0.244 0.000 2.711 344 F HA 0.566 5.088 4.527 -0.007 0.000 0.313 344 F C -1.007 174.850 175.800 0.094 0.000 1.141 344 F CA -1.871 56.207 58.000 0.130 0.000 0.941 344 F CB 0.579 39.628 39.000 0.081 0.000 1.349 344 F HN 0.225 nan 8.300 nan 0.000 0.464 345 E N 0.000 120.438 120.200 0.397 0.000 2.725 345 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 345 E CA 0.000 56.538 56.400 0.230 0.000 0.976 345 E CB 0.000 29.773 29.700 0.122 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440