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 1fua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N 1.829 122.058 120.200 0.048 0.000 2.374 2 E HA 0.257 4.606 4.350 -0.000 0.000 0.260 2 E C 0.807 177.411 176.600 0.006 0.000 1.101 2 E CA -0.258 56.168 56.400 0.044 0.000 0.907 2 E CB 1.261 30.970 29.700 0.015 0.000 1.014 2 E HN 0.556 nan 8.360 nan 0.000 0.427 3 R N 2.947 123.434 120.500 -0.021 0.000 2.083 3 R HA -0.196 4.143 4.340 -0.000 0.000 0.237 3 R C 1.276 177.480 176.300 -0.159 0.000 1.137 3 R CA 1.990 57.957 56.100 -0.222 0.000 0.951 3 R CB -0.174 30.002 30.300 -0.207 0.000 0.851 3 R HN 0.584 nan 8.270 nan 0.000 0.434 4 N N 0.498 119.149 118.700 -0.081 0.000 2.289 4 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 4 N C 1.278 176.761 175.510 -0.044 0.000 1.016 4 N CA 0.980 53.995 53.050 -0.058 0.000 0.872 4 N CB -0.014 38.451 38.487 -0.038 0.000 0.973 4 N HN 0.214 nan 8.380 nan 0.000 0.433 5 K N 1.159 121.538 120.400 -0.036 0.000 2.116 5 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 5 K C 2.202 178.789 176.600 -0.022 0.000 1.052 5 K CA 0.299 56.575 56.287 -0.018 0.000 0.952 5 K CB -0.656 31.842 32.500 -0.003 0.000 0.729 5 K HN 0.219 nan 8.250 nan 0.000 0.446 6 L N 0.662 121.856 121.223 -0.048 0.000 2.141 6 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 6 L C 2.398 179.239 176.870 -0.049 0.000 1.094 6 L CA 0.991 55.800 54.840 -0.052 0.000 0.763 6 L CB -0.505 41.483 42.059 -0.118 0.000 0.908 6 L HN 0.085 nan 8.230 nan 0.000 0.437 7 A N 0.288 123.066 122.820 -0.069 0.000 1.898 7 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 7 A C 2.356 179.936 177.584 -0.007 0.000 1.181 7 A CA 1.277 53.289 52.037 -0.042 0.000 0.620 7 A CB -0.361 18.607 19.000 -0.054 0.000 0.819 7 A HN 0.311 nan 8.150 nan 0.000 0.442 8 R N -0.535 119.961 120.500 -0.007 0.000 2.081 8 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 8 R C 2.476 178.789 176.300 0.021 0.000 1.131 8 R CA 1.662 57.767 56.100 0.008 0.000 0.960 8 R CB -0.379 29.924 30.300 0.004 0.000 0.856 8 R HN 0.662 nan 8.270 nan 0.000 0.436 9 Q N 0.472 120.283 119.800 0.019 0.000 2.096 9 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 9 Q C 2.199 178.225 176.000 0.043 0.000 0.982 9 Q CA 1.380 57.202 55.803 0.031 0.000 0.850 9 Q CB -0.156 28.603 28.738 0.034 0.000 0.901 9 Q HN 0.379 nan 8.270 nan 0.000 0.422 10 I N 0.455 121.052 120.570 0.044 0.000 2.163 10 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 10 I C 2.156 178.310 176.117 0.060 0.000 1.085 10 I CA 1.272 62.608 61.300 0.059 0.000 1.347 10 I CB -0.217 37.817 38.000 0.056 0.000 1.044 10 I HN 0.223 nan 8.210 nan 0.000 0.408 11 I N 0.407 121.010 120.570 0.056 0.000 2.252 11 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 11 I C 1.927 178.082 176.117 0.064 0.000 1.102 11 I CA 1.321 62.663 61.300 0.070 0.000 1.385 11 I CB -0.471 37.571 38.000 0.069 0.000 1.064 11 I HN 0.205 nan 8.210 nan 0.000 0.414 12 D N 0.352 120.781 120.400 0.048 0.000 2.178 12 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 12 D C 2.198 178.516 176.300 0.030 0.000 0.980 12 D CA 1.316 55.340 54.000 0.039 0.000 0.842 12 D CB -0.242 40.577 40.800 0.032 0.000 0.948 12 D HN 0.257 nan 8.370 nan 0.000 0.472 13 T N -0.509 114.067 114.554 0.036 0.000 2.857 13 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 13 T C 2.204 176.908 174.700 0.007 0.000 1.048 13 T CA 0.675 62.793 62.100 0.030 0.000 1.139 13 T CB -0.425 68.475 68.868 0.053 0.000 0.874 13 T HN 0.241 nan 8.240 nan 0.000 0.455 14 C N 1.017 120.327 119.300 0.016 0.000 2.432 14 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 14 C C 2.590 177.508 174.990 -0.120 0.000 1.249 14 C CA 0.268 59.270 59.018 -0.026 0.000 1.725 14 C CB -1.289 26.478 27.740 0.044 0.000 2.028 14 C HN 0.388 nan 8.230 nan 0.000 0.477 15 L N 0.875 122.074 121.223 -0.040 0.000 2.046 15 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 15 L C 2.513 179.330 176.870 -0.088 0.000 1.077 15 L CA 1.876 56.685 54.840 -0.051 0.000 0.747 15 L CB -1.107 40.990 42.059 0.063 0.000 0.896 15 L HN 0.298 nan 8.230 nan 0.000 0.432 16 E N -0.686 119.482 120.200 -0.053 0.000 2.106 16 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 16 E C 2.304 178.849 176.600 -0.091 0.000 0.984 16 E CA 1.306 57.671 56.400 -0.058 0.000 0.806 16 E CB -0.245 29.435 29.700 -0.033 0.000 0.750 16 E HN 0.371 nan 8.360 nan 0.000 0.458 17 M N -0.531 119.012 119.600 -0.096 0.000 2.117 17 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 17 M C 1.806 178.025 176.300 -0.135 0.000 1.065 17 M CA 1.901 57.141 55.300 -0.100 0.000 1.114 17 M CB -0.162 32.388 32.600 -0.084 0.000 1.361 17 M HN 0.088 nan 8.290 nan 0.000 0.408 18 T N -0.345 114.083 114.554 -0.212 0.000 2.777 18 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 18 T C 1.699 176.313 174.700 -0.144 0.000 1.040 18 T CA 1.460 63.408 62.100 -0.252 0.000 1.141 18 T CB -0.287 68.268 68.868 -0.522 0.000 0.868 18 T HN 0.326 nan 8.240 nan 0.000 0.444 19 R N 1.016 121.445 120.500 -0.117 0.000 2.103 19 R HA 0.036 4.376 4.340 -0.000 0.000 0.242 19 R C 2.036 178.295 176.300 -0.068 0.000 1.142 19 R CA 1.339 57.397 56.100 -0.071 0.000 0.960 19 R CB -0.766 29.497 30.300 -0.061 0.000 0.858 19 R HN 0.381 nan 8.270 nan 0.000 0.439 20 L N -1.087 120.080 121.223 -0.093 0.000 2.552 20 L HA 0.182 4.521 4.340 -0.000 0.000 0.227 20 L C 1.149 178.007 176.870 -0.020 0.000 1.146 20 L CA 0.590 55.372 54.840 -0.097 0.000 0.858 20 L CB -0.092 41.840 42.059 -0.211 0.000 0.969 20 L HN 0.599 nan 8.230 nan 0.000 0.451 21 G N 0.001 108.780 108.800 -0.034 0.000 2.137 21 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 21 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 21 G C 0.652 175.547 174.900 -0.007 0.000 1.002 21 G CA 0.283 45.373 45.100 -0.016 0.000 0.702 21 G HN 0.336 nan 8.290 nan 0.000 0.515 22 L N -0.825 120.386 121.223 -0.020 0.000 2.375 22 L HA 0.244 4.584 4.340 -0.000 0.000 0.215 22 L C 1.398 178.238 176.870 -0.049 0.000 1.108 22 L CA 0.478 55.311 54.840 -0.012 0.000 0.830 22 L CB 0.065 42.124 42.059 -0.001 0.000 0.959 22 L HN 0.183 nan 8.230 nan 0.000 0.457 23 N N 1.255 119.902 118.700 -0.087 0.000 3.234 23 N HA 0.128 4.868 4.740 -0.000 0.000 0.272 23 N C -0.765 174.683 175.510 -0.103 0.000 1.254 23 N CA 0.038 53.014 53.050 -0.122 0.000 1.087 23 N CB 0.283 38.653 38.487 -0.195 0.000 1.356 23 N HN 0.176 nan 8.380 nan 0.000 0.511 24 Q N -0.474 119.286 119.800 -0.067 0.000 2.256 24 Q HA 0.459 4.799 4.340 -0.000 0.000 0.257 24 Q C 0.498 176.471 176.000 -0.044 0.000 0.936 24 Q CA -0.548 55.229 55.803 -0.044 0.000 0.903 24 Q CB 1.516 30.236 28.738 -0.031 0.000 1.263 24 Q HN 0.605 nan 8.270 nan 0.000 0.440 25 G N 1.884 110.667 108.800 -0.029 0.000 2.147 25 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 25 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 25 G C 0.317 175.183 174.900 -0.057 0.000 1.005 25 G CA 0.386 45.468 45.100 -0.030 0.000 0.713 25 G HN 1.044 nan 8.290 nan 0.000 0.515 26 T N -4.323 110.207 114.554 -0.039 0.000 2.975 26 T HA 0.034 4.383 4.350 -0.000 0.000 0.447 26 T C 1.179 175.825 174.700 -0.090 0.000 0.775 26 T CA 1.753 63.838 62.100 -0.025 0.000 2.468 26 T CB -1.407 67.518 68.868 0.094 0.000 1.556 26 T HN 2.162 nan 8.240 nan 0.000 0.508 27 A N 0.781 123.473 122.820 -0.213 0.000 2.469 27 A HA 0.705 5.025 4.320 -0.000 0.000 0.245 27 A C 1.382 178.765 177.584 -0.335 0.000 1.221 27 A CA 0.209 52.023 52.037 -0.372 0.000 0.946 27 A CB 0.297 18.815 19.000 -0.804 0.000 1.049 27 A HN 1.224 nan 8.150 nan 0.000 0.529 28 G N 0.570 109.251 108.800 -0.197 0.000 2.599 28 G HA2 0.454 4.414 3.960 -0.000 0.000 0.264 28 G HA3 0.454 4.414 3.960 -0.000 0.000 0.264 28 G C -0.525 174.423 174.900 0.081 0.000 1.200 28 G CA -0.225 44.828 45.100 -0.080 0.000 0.896 28 G HN 0.609 nan 8.290 nan 0.000 0.536 29 N N -2.045 116.791 118.700 0.226 0.000 2.331 29 N HA 0.556 5.296 4.740 -0.000 0.000 0.280 29 N C -1.488 174.230 175.510 0.346 0.000 1.155 29 N CA -0.775 52.430 53.050 0.257 0.000 0.822 29 N CB 2.516 41.172 38.487 0.282 0.000 1.619 29 N HN 0.411 nan 8.380 nan 0.000 0.476 30 V N 0.097 120.148 119.914 0.228 0.000 2.841 30 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 30 V C -0.722 175.490 176.094 0.196 0.000 1.090 30 V CA -0.589 61.873 62.300 0.270 0.000 0.930 30 V CB 1.779 33.703 31.823 0.168 0.000 1.014 30 V HN 1.039 nan 8.190 nan 0.000 0.425 31 S N 2.667 118.553 115.700 0.310 0.000 2.627 31 S HA 0.944 5.413 4.470 -0.000 0.000 0.283 31 S C -0.902 173.920 174.600 0.370 0.000 1.127 31 S CA -0.667 57.713 58.200 0.300 0.000 0.863 31 S CB 2.053 65.497 63.200 0.407 0.000 1.121 31 S HN 1.504 nan 8.310 nan 0.000 0.479 32 V N -1.164 118.925 119.914 0.293 0.000 2.962 32 V HA 0.704 4.824 4.120 -0.000 0.000 0.313 32 V C -0.191 175.951 176.094 0.080 0.000 1.099 32 V CA -1.253 61.188 62.300 0.236 0.000 0.971 32 V CB 1.671 33.578 31.823 0.141 0.000 1.028 32 V HN 1.172 nan 8.190 nan 0.000 0.430 33 R N 1.919 122.364 120.500 -0.090 0.000 2.442 33 R HA 0.424 4.763 4.340 -0.000 0.000 0.291 33 R C -1.770 174.565 176.300 0.059 0.000 1.069 33 R CA -0.194 55.714 56.100 -0.320 0.000 1.022 33 R CB 0.530 30.626 30.300 -0.339 0.000 0.976 33 R HN 0.929 nan 8.270 nan 0.000 0.443 34 Y N 4.505 124.769 120.300 -0.059 0.000 2.399 34 Y HA 0.100 4.650 4.550 -0.000 0.000 0.327 34 Y C -0.358 175.604 175.900 0.104 0.000 1.111 34 Y CA -0.388 57.738 58.100 0.044 0.000 1.047 34 Y CB 1.111 39.638 38.460 0.111 0.000 1.259 34 Y HN 0.960 nan 8.280 nan 0.000 0.434 35 Q N 1.891 121.399 119.800 -0.488 0.000 1.932 35 Q HA -0.307 4.033 4.340 -0.000 0.000 0.407 35 Q C 0.144 176.095 176.000 -0.081 0.000 0.787 35 Q CA 1.967 57.544 55.803 -0.377 0.000 0.852 35 Q CB -0.959 27.455 28.738 -0.540 0.000 3.472 35 Q HN 0.925 nan 8.270 nan 0.000 0.793 36 D N 1.255 121.681 120.400 0.043 0.000 2.325 36 D HA 0.234 4.873 4.640 -0.000 0.000 0.225 36 D C 0.856 177.228 176.300 0.121 0.000 1.096 36 D CA 1.101 55.150 54.000 0.081 0.000 0.844 36 D CB 0.463 41.310 40.800 0.079 0.000 0.925 36 D HN 0.468 nan 8.370 nan 0.000 0.513 37 G N 0.281 109.189 108.800 0.181 0.000 3.508 37 G HA2 0.552 4.512 3.960 -0.000 0.000 0.172 37 G HA3 0.552 4.512 3.960 -0.000 0.000 0.172 37 G C -0.560 174.364 174.900 0.040 0.000 1.231 37 G CA -0.045 45.090 45.100 0.059 0.000 1.218 37 G HN 0.310 nan 8.290 nan 0.000 0.709 38 M N -0.758 118.872 119.600 0.049 0.000 2.732 38 M HA 0.693 5.173 4.480 -0.000 0.000 0.272 38 M C -2.206 174.197 176.300 0.173 0.000 1.203 38 M CA -0.765 54.602 55.300 0.112 0.000 0.841 38 M CB 1.995 34.665 32.600 0.118 0.000 1.685 38 M HN 0.278 nan 8.290 nan 0.000 0.492 39 L N 2.290 123.620 121.223 0.179 0.000 2.307 39 L HA 0.773 5.113 4.340 -0.000 0.000 0.284 39 L C -0.931 175.984 176.870 0.074 0.000 1.023 39 L CA -0.690 54.217 54.840 0.112 0.000 0.810 39 L CB 1.969 44.023 42.059 -0.009 0.000 1.231 39 L HN 0.714 nan 8.230 nan 0.000 0.423 40 I N 0.977 121.562 120.570 0.025 0.000 2.969 40 I HA 0.399 4.569 4.170 -0.000 0.000 0.307 40 I C 0.044 176.153 176.117 -0.013 0.000 1.149 40 I CA -0.390 60.903 61.300 -0.011 0.000 1.008 40 I CB 2.783 40.734 38.000 -0.083 0.000 1.232 40 I HN 0.666 nan 8.210 nan 0.000 0.435 41 T N 3.261 117.810 114.554 -0.008 0.000 2.926 41 T HA 0.373 4.723 4.350 -0.000 0.000 0.307 41 T C -2.497 172.197 174.700 -0.011 0.000 1.059 41 T CA -0.979 61.130 62.100 0.014 0.000 1.122 41 T CB 0.574 69.466 68.868 0.040 0.000 0.972 41 T HN 0.347 nan 8.240 nan 0.000 0.545 42 P HA 0.265 nan 4.420 nan 0.000 0.278 42 P C -0.047 177.232 177.300 -0.035 0.000 1.266 42 P CA -0.459 62.615 63.100 -0.044 0.000 0.807 42 P CB 0.828 32.497 31.700 -0.051 0.000 1.094 43 T N -1.788 112.741 114.554 -0.042 0.000 2.874 43 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 43 T C 1.217 175.892 174.700 -0.041 0.000 0.994 43 T CA 1.061 63.149 62.100 -0.019 0.000 1.015 43 T CB -0.416 68.454 68.868 0.004 0.000 1.028 43 T HN 0.759 nan 8.240 nan 0.000 0.523 44 G N 2.797 111.579 108.800 -0.031 0.000 4.039 44 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 44 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 44 G C 0.313 175.172 174.900 -0.070 0.000 1.391 44 G CA 0.196 45.267 45.100 -0.047 0.000 0.920 44 G HN 0.923 nan 8.290 nan 0.000 0.599 45 I N 5.239 125.742 120.570 -0.111 0.000 2.664 45 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 45 I C -1.287 174.774 176.117 -0.093 0.000 1.154 45 I CA -1.068 60.142 61.300 -0.151 0.000 1.402 45 I CB 0.456 38.279 38.000 -0.294 0.000 1.395 45 I HN 0.165 nan 8.210 nan 0.000 0.545 46 P HA -0.052 nan 4.420 nan 0.000 0.271 46 P C 0.413 177.610 177.300 -0.171 0.000 1.216 46 P CA -0.174 62.864 63.100 -0.105 0.000 0.771 46 P CB 0.407 32.005 31.700 -0.169 0.000 0.864 47 Y N 2.774 123.059 120.300 -0.024 0.000 2.215 47 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 47 Y C 1.779 177.681 175.900 0.003 0.000 1.207 47 Y CA 2.054 60.149 58.100 -0.008 0.000 1.196 47 Y CB -1.317 37.140 38.460 -0.005 0.000 0.969 47 Y HN 0.404 nan 8.280 nan 0.000 0.528 48 E N 0.692 120.384 120.200 -0.847 0.000 2.427 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 48 E C 0.939 177.430 176.600 -0.181 0.000 1.028 48 E CA 0.753 56.892 56.400 -0.434 0.000 0.864 48 E CB -0.190 29.205 29.700 -0.509 0.000 0.813 48 E HN 0.455 nan 8.360 nan 0.000 0.514 49 K N 0.663 120.968 120.400 -0.158 0.000 2.358 49 K HA 0.299 4.618 4.320 -0.000 0.000 0.197 49 K C 0.587 177.219 176.600 0.053 0.000 1.025 49 K CA -0.244 56.011 56.287 -0.055 0.000 1.104 49 K CB 0.390 32.839 32.500 -0.085 0.000 0.855 49 K HN 0.195 nan 8.250 nan 0.000 0.531 50 L N 2.628 123.888 121.223 0.062 0.000 2.410 50 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 50 L C 0.616 177.604 176.870 0.197 0.000 1.144 50 L CA 0.229 55.185 54.840 0.194 0.000 0.863 50 L CB 0.546 42.683 42.059 0.130 0.000 1.140 50 L HN 0.120 nan 8.230 nan 0.000 0.463 51 T N -1.521 113.182 114.554 0.250 0.000 2.924 51 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 51 T C 0.724 175.396 174.700 -0.046 0.000 1.045 51 T CA -0.904 61.191 62.100 -0.007 0.000 1.015 51 T CB 1.897 70.659 68.868 -0.176 0.000 1.103 51 T HN 0.464 nan 8.240 nan 0.000 0.496 52 E N 1.153 121.322 120.200 -0.052 0.000 2.114 52 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 52 E C 2.119 178.679 176.600 -0.067 0.000 1.008 52 E CA 1.961 58.335 56.400 -0.043 0.000 0.810 52 E CB -0.599 29.074 29.700 -0.045 0.000 0.739 52 E HN 0.667 nan 8.360 nan 0.000 0.456 53 S N -0.455 115.157 115.700 -0.146 0.000 2.547 53 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 53 S C 1.228 175.758 174.600 -0.117 0.000 0.980 53 S CA 0.751 58.859 58.200 -0.154 0.000 0.941 53 S CB -0.334 62.742 63.200 -0.207 0.000 0.763 53 S HN 0.447 nan 8.310 nan 0.000 0.532 54 H N 0.042 119.108 119.070 -0.006 0.000 2.497 54 H HA 0.196 4.752 4.556 -0.000 0.000 0.282 54 H C 0.310 175.632 175.328 -0.010 0.000 1.003 54 H CA -0.255 55.788 56.048 -0.008 0.000 1.307 54 H CB 0.232 29.989 29.762 -0.008 0.000 1.437 54 H HN 0.244 nan 8.280 nan 0.000 0.544 55 I N 2.556 123.188 120.570 0.104 0.000 2.710 55 I HA -0.075 4.094 4.170 -0.000 0.000 0.286 55 I C 0.238 176.383 176.117 0.047 0.000 1.181 55 I CA 0.326 61.659 61.300 0.054 0.000 1.430 55 I CB 0.273 38.288 38.000 0.024 0.000 1.367 55 I HN -0.092 nan 8.210 nan 0.000 0.577 56 V N 7.359 127.290 119.914 0.028 0.000 2.435 56 V HA 0.300 4.420 4.120 -0.000 0.000 0.290 56 V C -0.183 175.946 176.094 0.059 0.000 1.030 56 V CA -0.772 61.543 62.300 0.025 0.000 0.881 56 V CB 1.588 33.371 31.823 -0.066 0.000 0.983 56 V HN 0.488 nan 8.190 nan 0.000 0.445 57 F N 6.027 125.977 119.950 -0.001 0.000 2.408 57 F HA 0.696 5.223 4.527 -0.000 0.000 0.344 57 F C -0.294 175.514 175.800 0.013 0.000 1.112 57 F CA -0.772 57.247 58.000 0.031 0.000 1.096 57 F CB 0.665 39.712 39.000 0.079 0.000 1.129 57 F HN 0.327 nan 8.300 nan 0.000 0.486 58 I N 5.981 125.914 120.570 -1.062 0.000 2.465 58 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 58 I C -0.803 174.633 176.117 -1.134 0.000 1.014 58 I CA -1.007 59.795 61.300 -0.831 0.000 1.093 58 I CB 1.759 39.454 38.000 -0.508 0.000 1.267 58 I HN 0.594 nan 8.210 nan 0.000 0.431 59 D N 4.177 124.140 120.400 -0.728 0.000 2.447 59 D HA 0.164 4.803 4.640 -0.000 0.000 0.265 59 D C 1.365 177.597 176.300 -0.113 0.000 1.250 59 D CA -0.501 53.307 54.000 -0.319 0.000 1.046 59 D CB 0.567 41.384 40.800 0.029 0.000 1.095 59 D HN 0.570 nan 8.370 nan 0.000 0.555 60 G N -1.083 107.723 108.800 0.010 0.000 2.509 60 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 60 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 60 G C 1.036 175.967 174.900 0.051 0.000 1.124 60 G CA 0.145 45.272 45.100 0.045 0.000 0.776 60 G HN 0.425 nan 8.290 nan 0.000 0.547 61 N N 0.427 119.142 118.700 0.026 0.000 2.412 61 N HA 0.079 4.819 4.740 -0.000 0.000 0.184 61 N C 1.774 177.309 175.510 0.041 0.000 1.101 61 N CA 0.954 54.023 53.050 0.032 0.000 0.881 61 N CB 0.350 38.846 38.487 0.013 0.000 0.969 61 N HN 0.406 nan 8.380 nan 0.000 0.459 62 G N 0.791 109.596 108.800 0.009 0.000 2.175 62 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 62 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 62 G C 0.111 174.882 174.900 -0.214 0.000 0.982 62 G CA -0.036 45.059 45.100 -0.008 0.000 0.641 62 G HN 0.387 nan 8.290 nan 0.000 0.527 63 K N 1.113 121.399 120.400 -0.190 0.000 2.258 63 K HA 0.491 4.811 4.320 -0.000 0.000 0.284 63 K C 0.643 177.063 176.600 -0.300 0.000 1.051 63 K CA -0.431 55.706 56.287 -0.250 0.000 0.923 63 K CB 0.237 32.642 32.500 -0.158 0.000 1.046 63 K HN 0.636 nan 8.250 nan 0.000 0.474 64 H N 0.750 119.643 119.070 -0.295 0.000 2.544 64 H HA 0.279 4.835 4.556 -0.000 0.000 0.342 64 H C -0.704 174.548 175.328 -0.127 0.000 1.185 64 H CA -0.927 54.947 56.048 -0.291 0.000 1.264 64 H CB 0.525 30.064 29.762 -0.371 0.000 1.607 64 H HN 0.469 nan 8.280 nan 0.000 0.550 65 E N 0.559 120.845 120.200 0.143 0.000 2.467 65 E HA -0.098 4.252 4.350 -0.000 0.000 0.264 65 E C 0.049 176.740 176.600 0.152 0.000 1.020 65 E CA 0.029 56.515 56.400 0.143 0.000 0.945 65 E CB 0.576 30.372 29.700 0.161 0.000 0.942 65 E HN 0.588 nan 8.360 nan 0.000 0.449 66 E N 1.250 121.490 120.200 0.066 0.000 2.376 66 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 66 E C 0.625 177.273 176.600 0.080 0.000 1.009 66 E CA 0.815 57.245 56.400 0.050 0.000 0.902 66 E CB 0.563 30.273 29.700 0.016 0.000 0.972 66 E HN 0.757 nan 8.360 nan 0.000 0.439 67 G N 4.250 113.105 108.800 0.091 0.000 2.159 67 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 67 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 67 G C -0.047 174.891 174.900 0.063 0.000 0.977 67 G CA 0.561 45.703 45.100 0.070 0.000 0.652 67 G HN 0.498 nan 8.290 nan 0.000 0.531 68 K N 0.010 120.455 120.400 0.074 0.000 2.397 68 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 68 K C -0.576 175.928 176.600 -0.160 0.000 0.932 68 K CA -1.004 55.282 56.287 -0.001 0.000 0.795 68 K CB 1.891 34.403 32.500 0.020 0.000 1.159 68 K HN -0.023 nan 8.250 nan 0.000 0.424 69 L N 5.062 126.177 121.223 -0.180 0.000 2.272 69 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 69 L C -1.941 174.764 176.870 -0.275 0.000 1.032 69 L CA -2.001 52.661 54.840 -0.296 0.000 0.810 69 L CB 0.729 42.705 42.059 -0.140 0.000 1.205 69 L HN 0.440 nan 8.230 nan 0.000 0.422 70 P HA 0.087 nan 4.420 nan 0.000 0.276 70 P C -0.055 177.197 177.300 -0.080 0.000 1.261 70 P CA -0.455 62.494 63.100 -0.252 0.000 0.800 70 P CB 0.969 32.412 31.700 -0.428 0.000 1.066 71 S N 0.171 115.869 115.700 -0.003 0.000 2.554 71 S HA -0.041 4.428 4.470 -0.000 0.000 0.290 71 S C 1.615 176.323 174.600 0.181 0.000 1.309 71 S CA 0.378 58.619 58.200 0.068 0.000 1.047 71 S CB -0.427 62.803 63.200 0.050 0.000 0.828 71 S HN 0.520 nan 8.310 nan 0.000 0.509 72 S N 2.603 118.396 115.700 0.155 0.000 2.474 72 S HA -0.013 4.456 4.470 -0.000 0.000 0.235 72 S C 0.835 175.506 174.600 0.118 0.000 0.997 72 S CA 0.822 59.145 58.200 0.205 0.000 0.949 72 S CB -0.370 62.969 63.200 0.233 0.000 0.766 72 S HN 0.858 nan 8.310 nan 0.000 0.517 73 E N 0.955 121.165 120.200 0.016 0.000 2.437 73 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 73 E C 1.162 177.470 176.600 -0.486 0.000 1.029 73 E CA -0.215 55.971 56.400 -0.358 0.000 0.948 73 E CB -0.141 29.386 29.700 -0.288 0.000 1.082 73 E HN 0.877 nan 8.360 nan 0.000 0.456 74 W N 1.155 122.327 121.300 -0.213 0.000 2.374 74 W HA -0.090 4.569 4.660 -0.000 0.000 0.288 74 W C 1.310 177.798 176.519 -0.050 0.000 1.218 74 W CA 0.237 57.507 57.345 -0.125 0.000 1.245 74 W CB -0.690 28.703 29.460 -0.111 0.000 1.126 74 W HN 0.004 nan 8.180 nan 0.000 0.545 75 R N 0.911 120.698 120.500 -1.189 0.000 2.117 75 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 75 R C 2.256 178.377 176.300 -0.300 0.000 1.143 75 R CA 2.584 58.075 56.100 -1.014 0.000 0.968 75 R CB -0.867 28.798 30.300 -1.059 0.000 0.863 75 R HN 0.394 nan 8.270 nan 0.000 0.444 76 F N -1.786 118.033 119.950 -0.218 0.000 2.710 76 F HA 0.075 4.601 4.527 -0.000 0.000 0.298 76 F C 1.610 177.312 175.800 -0.163 0.000 1.137 76 F CA 0.371 58.258 58.000 -0.190 0.000 1.444 76 F CB -0.877 37.975 39.000 -0.247 0.000 1.111 76 F HN -0.015 nan 8.300 nan 0.000 0.580 77 H N 0.075 119.304 119.070 0.265 0.000 2.363 77 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 77 H C 2.092 177.444 175.328 0.041 0.000 1.074 77 H CA 1.872 57.990 56.048 0.117 0.000 1.354 77 H CB -0.108 29.779 29.762 0.207 0.000 1.397 77 H HN 0.398 nan 8.280 nan 0.000 0.516 78 M N 0.604 120.403 119.600 0.331 0.000 2.229 78 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 78 M C 2.437 178.852 176.300 0.192 0.000 1.063 78 M CA 1.317 56.825 55.300 0.346 0.000 1.114 78 M CB 0.049 32.863 32.600 0.357 0.000 1.387 78 M HN 0.203 nan 8.290 nan 0.000 0.420 79 A N 0.244 123.120 122.820 0.094 0.000 1.898 79 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 79 A C 2.314 179.898 177.584 0.000 0.000 1.181 79 A CA 1.682 53.742 52.037 0.038 0.000 0.620 79 A CB -1.196 17.809 19.000 0.007 0.000 0.819 79 A HN 0.627 nan 8.150 nan 0.000 0.442 80 A N -1.065 121.705 122.820 -0.083 0.000 1.883 80 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 80 A C 2.076 179.598 177.584 -0.104 0.000 1.186 80 A CA 1.749 53.684 52.037 -0.170 0.000 0.624 80 A CB -0.892 17.906 19.000 -0.337 0.000 0.822 80 A HN 0.561 nan 8.150 nan 0.000 0.444 81 Y N 0.140 120.493 120.300 0.087 0.000 2.224 81 Y HA -0.180 4.369 4.550 -0.000 0.000 0.289 81 Y C 2.618 178.561 175.900 0.071 0.000 1.146 81 Y CA 1.586 59.740 58.100 0.091 0.000 1.182 81 Y CB -0.556 37.975 38.460 0.120 0.000 0.983 81 Y HN 0.469 nan 8.280 nan 0.000 0.524 82 Q N -1.760 118.162 119.800 0.205 0.000 2.389 82 Q HA -0.047 4.292 4.340 -0.000 0.000 0.204 82 Q C 2.323 178.373 176.000 0.084 0.000 0.944 82 Q CA 0.930 56.812 55.803 0.133 0.000 0.908 82 Q CB 0.046 28.850 28.738 0.111 0.000 1.002 82 Q HN 0.263 nan 8.270 nan 0.000 0.493 83 S N 0.165 115.902 115.700 0.062 0.000 2.441 83 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 83 S C 0.518 175.142 174.600 0.041 0.000 1.043 83 S CA 0.124 58.344 58.200 0.034 0.000 0.948 83 S CB 0.334 63.536 63.200 0.003 0.000 0.810 83 S HN 0.152 nan 8.310 nan 0.000 0.504 84 R N 1.079 121.614 120.500 0.057 0.000 2.363 84 R HA 0.296 4.636 4.340 -0.000 0.000 0.297 84 R C -2.474 173.891 176.300 0.108 0.000 1.208 84 R CA -1.807 54.332 56.100 0.065 0.000 1.121 84 R CB 1.348 31.675 30.300 0.046 0.000 1.124 84 R HN 0.186 nan 8.270 nan 0.000 0.561 85 P HA -0.240 nan 4.420 nan 0.000 0.216 85 P C 0.808 178.171 177.300 0.104 0.000 1.150 85 P CA 1.343 64.502 63.100 0.099 0.000 0.843 85 P CB 0.212 31.954 31.700 0.069 0.000 0.787 86 D N -0.558 119.896 120.400 0.090 0.000 2.348 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 86 D C 0.617 176.986 176.300 0.115 0.000 0.970 86 D CA 0.258 54.310 54.000 0.087 0.000 0.889 86 D CB -0.710 40.131 40.800 0.069 0.000 0.912 86 D HN 0.055 nan 8.370 nan 0.000 0.524 87 A N 0.683 123.593 122.820 0.150 0.000 2.454 87 A HA 0.198 4.518 4.320 -0.000 0.000 0.260 87 A C 0.685 178.450 177.584 0.302 0.000 1.106 87 A CA -0.468 51.687 52.037 0.196 0.000 0.780 87 A CB 0.235 19.333 19.000 0.165 0.000 1.044 87 A HN 0.102 nan 8.150 nan 0.000 0.498 88 N N 0.567 119.425 118.700 0.264 0.000 2.181 88 N HA 0.301 5.041 4.740 -0.000 0.000 0.207 88 N C -0.130 175.580 175.510 0.333 0.000 1.182 88 N CA 0.888 54.092 53.050 0.256 0.000 0.893 88 N CB 0.947 39.521 38.487 0.145 0.000 1.032 88 N HN 0.785 nan 8.380 nan 0.000 0.513 89 A N 0.276 123.305 122.820 0.347 0.000 2.549 89 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 89 A C -1.223 176.501 177.584 0.233 0.000 1.061 89 A CA -0.445 51.781 52.037 0.316 0.000 0.690 89 A CB 1.657 20.780 19.000 0.206 0.000 1.287 89 A HN -0.138 nan 8.150 nan 0.000 0.402 90 V N 1.490 121.542 119.914 0.231 0.000 2.638 90 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 90 V C -0.738 175.460 176.094 0.174 0.000 1.052 90 V CA -0.575 61.779 62.300 0.091 0.000 0.885 90 V CB 1.813 33.586 31.823 -0.083 0.000 0.999 90 V HN 0.751 nan 8.190 nan 0.000 0.424 91 V N 3.879 123.852 119.914 0.099 0.000 2.487 91 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 91 V C -0.919 175.254 176.094 0.131 0.000 1.028 91 V CA -0.533 61.850 62.300 0.140 0.000 0.860 91 V CB 1.765 33.643 31.823 0.091 0.000 0.991 91 V HN 0.993 nan 8.190 nan 0.000 0.427 92 H N 4.896 124.033 119.070 0.112 0.000 2.572 92 H HA 0.804 5.360 4.556 -0.000 0.000 0.359 92 H C -0.529 174.895 175.328 0.160 0.000 1.134 92 H CA -0.628 55.483 56.048 0.105 0.000 1.187 92 H CB 1.708 31.609 29.762 0.232 0.000 1.597 92 H HN 0.836 nan 8.280 nan 0.000 0.524 93 N N 0.885 119.304 118.700 -0.469 0.000 3.020 93 N HA 0.155 4.895 4.740 -0.000 0.000 0.248 93 N C -1.536 173.941 175.510 -0.055 0.000 1.480 93 N CA -0.819 52.058 53.050 -0.288 0.000 0.874 93 N CB 0.971 39.393 38.487 -0.109 0.000 1.433 93 N HN 0.720 nan 8.380 nan 0.000 0.530 94 H N -0.743 118.220 119.070 -0.177 0.000 2.505 94 H HA 0.554 5.110 4.556 -0.000 0.000 0.260 94 H C -0.217 175.078 175.328 -0.056 0.000 1.232 94 H CA -0.849 55.159 56.048 -0.067 0.000 0.991 94 H CB 0.500 30.246 29.762 -0.026 0.000 1.729 94 H HN 0.733 nan 8.280 nan 0.000 0.561 95 A N 1.052 123.901 122.820 0.048 0.000 2.587 95 A HA -0.045 4.275 4.320 -0.000 0.000 0.235 95 A C 1.707 179.284 177.584 -0.012 0.000 1.044 95 A CA 0.262 52.307 52.037 0.013 0.000 0.754 95 A CB 0.315 19.325 19.000 0.015 0.000 0.968 95 A HN 0.455 nan 8.150 nan 0.000 0.509 96 V N 3.015 122.883 119.914 -0.077 0.000 2.287 96 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 96 V C 2.064 178.021 176.094 -0.228 0.000 1.053 96 V CA 3.097 65.286 62.300 -0.184 0.000 1.027 96 V CB -1.081 30.567 31.823 -0.292 0.000 0.646 96 V HN 1.062 nan 8.190 nan 0.000 0.447 97 H N -1.331 117.728 119.070 -0.018 0.000 2.357 97 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 97 H C 2.448 177.764 175.328 -0.019 0.000 1.082 97 H CA 2.042 58.076 56.048 -0.023 0.000 1.342 97 H CB -0.744 28.997 29.762 -0.034 0.000 1.389 97 H HN 0.491 nan 8.280 nan 0.000 0.511 98 C N 0.287 119.631 119.300 0.074 0.000 2.413 98 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 98 C C 2.809 177.805 174.990 0.010 0.000 1.236 98 C CA 1.806 60.841 59.018 0.029 0.000 1.735 98 C CB -0.835 26.908 27.740 0.005 0.000 2.031 98 C HN 0.658 nan 8.230 nan 0.000 0.474 99 T N 1.055 115.608 114.554 -0.002 0.000 2.788 99 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 99 T C 2.054 176.738 174.700 -0.027 0.000 1.044 99 T CA 1.577 63.670 62.100 -0.012 0.000 1.139 99 T CB -0.408 68.453 68.868 -0.011 0.000 0.867 99 T HN 0.656 nan 8.240 nan 0.000 0.454 100 A N 1.052 123.854 122.820 -0.030 0.000 1.902 100 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 100 A C 2.582 180.149 177.584 -0.027 0.000 1.181 100 A CA 1.240 53.257 52.037 -0.034 0.000 0.623 100 A CB -0.967 18.012 19.000 -0.034 0.000 0.818 100 A HN 0.362 nan 8.150 nan 0.000 0.443 101 V N 0.962 120.880 119.914 0.007 0.000 2.407 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 101 V C 2.948 179.033 176.094 -0.015 0.000 1.055 101 V CA 2.283 64.600 62.300 0.028 0.000 1.049 101 V CB -0.878 31.006 31.823 0.101 0.000 0.662 101 V HN 0.822 nan 8.190 nan 0.000 0.455 102 S N -0.273 115.404 115.700 -0.038 0.000 2.447 102 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 102 S C 1.865 176.352 174.600 -0.189 0.000 1.006 102 S CA 1.258 59.413 58.200 -0.075 0.000 0.957 102 S CB -0.545 62.631 63.200 -0.040 0.000 0.773 102 S HN 0.564 nan 8.310 nan 0.000 0.507 103 I N 0.952 121.398 120.570 -0.206 0.000 2.500 103 I HA 0.012 4.182 4.170 -0.000 0.000 0.252 103 I C 2.046 177.995 176.117 -0.280 0.000 1.142 103 I CA 0.832 61.909 61.300 -0.373 0.000 1.451 103 I CB -0.192 37.711 38.000 -0.162 0.000 1.093 103 I HN 0.282 nan 8.210 nan 0.000 0.430 104 L N 0.280 121.418 121.223 -0.142 0.000 2.465 104 L HA -0.042 4.297 4.340 -0.000 0.000 0.224 104 L C 0.542 177.366 176.870 -0.078 0.000 1.145 104 L CA 0.251 55.039 54.840 -0.087 0.000 0.834 104 L CB -0.628 41.400 42.059 -0.053 0.000 0.944 104 L HN 0.402 nan 8.230 nan 0.000 0.451 105 N N 1.402 120.038 118.700 -0.106 0.000 2.727 105 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 105 N C -0.341 175.154 175.510 -0.026 0.000 1.040 105 N CA 0.570 53.575 53.050 -0.075 0.000 0.712 105 N CB -0.480 37.965 38.487 -0.069 0.000 0.912 105 N HN 0.345 nan 8.380 nan 0.000 0.545 106 R N -0.142 120.360 120.500 0.003 0.000 2.807 106 R HA 0.584 4.924 4.340 -0.000 0.000 0.276 106 R C -0.219 176.099 176.300 0.030 0.000 0.979 106 R CA -0.707 55.419 56.100 0.043 0.000 0.928 106 R CB 1.484 31.865 30.300 0.134 0.000 1.191 106 R HN 0.201 nan 8.270 nan 0.000 0.471 107 S N 1.582 117.281 115.700 -0.002 0.000 2.652 107 S HA 0.425 4.895 4.470 -0.000 0.000 0.270 107 S C 0.390 174.914 174.600 -0.126 0.000 1.243 107 S CA -0.669 57.499 58.200 -0.052 0.000 0.999 107 S CB 0.743 63.903 63.200 -0.068 0.000 0.973 107 S HN 0.374 nan 8.310 nan 0.000 0.544 108 I N 3.680 124.132 120.570 -0.197 0.000 2.304 108 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 108 I C -1.966 173.937 176.117 -0.357 0.000 1.018 108 I CA -2.129 58.921 61.300 -0.417 0.000 1.260 108 I CB 1.062 38.893 38.000 -0.281 0.000 1.390 108 I HN 0.369 nan 8.210 nan 0.000 0.475 109 P HA 0.138 nan 4.420 nan 0.000 0.279 109 P C -0.483 176.702 177.300 -0.191 0.000 1.282 109 P CA -0.617 62.333 63.100 -0.248 0.000 0.788 109 P CB 0.829 32.407 31.700 -0.203 0.000 1.139 110 A N 1.185 123.942 122.820 -0.104 0.000 3.026 110 A HA 0.165 4.485 4.320 -0.000 0.000 0.272 110 A C 1.415 178.979 177.584 -0.033 0.000 1.782 110 A CA -0.372 51.630 52.037 -0.058 0.000 1.451 110 A CB -1.878 17.100 19.000 -0.036 0.000 1.081 110 A HN 0.556 nan 8.150 nan 0.000 0.611 111 I N -2.302 118.248 120.570 -0.034 0.000 3.226 111 I HA 0.202 4.372 4.170 -0.000 0.000 0.277 111 I C 0.633 176.798 176.117 0.080 0.000 1.243 111 I CA 0.415 61.726 61.300 0.019 0.000 1.459 111 I CB -0.004 38.014 38.000 0.029 0.000 1.093 111 I HN 0.548 nan 8.210 nan 0.000 0.453 112 H N 0.497 119.544 119.070 -0.039 0.000 2.996 112 H HA 0.148 4.704 4.556 -0.000 0.000 0.368 112 H C -0.272 175.032 175.328 -0.040 0.000 1.185 112 H CA -0.611 55.412 56.048 -0.043 0.000 1.160 112 H CB 1.803 31.497 29.762 -0.112 0.000 1.820 112 H HN 0.150 nan 8.280 nan 0.000 0.547 113 Y N 2.176 122.304 120.300 -0.287 0.000 2.421 113 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 113 Y C 1.568 177.535 175.900 0.112 0.000 1.136 113 Y CA 0.657 58.691 58.100 -0.110 0.000 1.255 113 Y CB -0.199 38.151 38.460 -0.184 0.000 0.991 113 Y HN 0.328 nan 8.280 nan 0.000 0.552 114 M N 0.302 119.829 119.600 -0.121 0.000 2.632 114 M HA -0.050 4.429 4.480 -0.000 0.000 0.256 114 M C 1.814 178.208 176.300 0.157 0.000 1.080 114 M CA 0.513 55.870 55.300 0.096 0.000 1.084 114 M CB -0.991 31.613 32.600 0.006 0.000 1.439 114 M HN 0.542 nan 8.290 nan 0.000 0.509 115 I N 1.047 121.674 120.570 0.094 0.000 2.423 115 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 115 I C 2.199 178.372 176.117 0.093 0.000 1.151 115 I CA 1.193 62.520 61.300 0.046 0.000 1.421 115 I CB -0.314 37.689 38.000 0.005 0.000 1.079 115 I HN 0.226 nan 8.210 nan 0.000 0.431 116 A N 0.215 123.120 122.820 0.142 0.000 2.121 116 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 116 A C 2.460 180.254 177.584 0.350 0.000 1.154 116 A CA 1.295 53.427 52.037 0.159 0.000 0.679 116 A CB -1.034 17.934 19.000 -0.054 0.000 0.795 116 A HN 0.503 nan 8.150 nan 0.000 0.458 117 A N -0.275 122.815 122.820 0.450 0.000 2.024 117 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 117 A C 2.166 179.894 177.584 0.240 0.000 1.164 117 A CA 1.718 53.993 52.037 0.396 0.000 0.643 117 A CB -0.577 18.675 19.000 0.420 0.000 0.806 117 A HN 1.067 nan 8.150 nan 0.000 0.451 118 A N -2.317 120.593 122.820 0.150 0.000 2.275 118 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 118 A C 1.661 179.292 177.584 0.077 0.000 1.201 118 A CA 1.136 53.223 52.037 0.084 0.000 0.843 118 A CB -0.586 18.428 19.000 0.025 0.000 0.873 118 A HN 1.764 nan 8.150 nan 0.000 0.492 119 G N -3.001 105.862 108.800 0.106 0.000 2.201 119 G HA2 0.183 4.142 3.960 -0.000 0.000 0.212 119 G HA3 0.183 4.142 3.960 -0.000 0.000 0.212 119 G C 0.698 175.631 174.900 0.054 0.000 0.994 119 G CA 0.210 45.359 45.100 0.083 0.000 0.644 119 G HN 1.700 nan 8.290 nan 0.000 0.508 120 G N -0.091 108.733 108.800 0.041 0.000 2.772 120 G HA2 0.544 4.504 3.960 -0.000 0.000 0.284 120 G HA3 0.544 4.504 3.960 -0.000 0.000 0.284 120 G C 0.071 174.971 174.900 0.001 0.000 1.217 120 G CA 0.612 45.721 45.100 0.014 0.000 0.831 120 G HN 0.917 nan 8.290 nan 0.000 0.523 121 N N -0.310 118.382 118.700 -0.015 0.000 2.295 121 N HA 0.273 5.013 4.740 -0.000 0.000 0.221 121 N C 0.132 175.616 175.510 -0.043 0.000 1.129 121 N CA 0.485 53.519 53.050 -0.027 0.000 0.836 121 N CB 0.270 38.739 38.487 -0.029 0.000 1.040 121 N HN 0.918 nan 8.380 nan 0.000 0.494 122 S N -1.036 114.638 115.700 -0.043 0.000 2.627 122 S HA 0.492 4.961 4.470 -0.000 0.000 0.268 122 S C -1.615 172.948 174.600 -0.062 0.000 1.130 122 S CA -1.087 57.072 58.200 -0.069 0.000 0.819 122 S CB 0.845 64.003 63.200 -0.070 0.000 1.100 122 S HN -0.037 nan 8.310 nan 0.000 0.465 123 I N 2.539 123.058 120.570 -0.084 0.000 2.420 123 I HA 0.480 4.650 4.170 -0.000 0.000 0.282 123 I C -2.368 173.705 176.117 -0.074 0.000 1.019 123 I CA -2.126 59.129 61.300 -0.076 0.000 1.130 123 I CB 1.236 39.184 38.000 -0.087 0.000 1.262 123 I HN 0.537 nan 8.210 nan 0.000 0.454 124 P HA 0.120 nan 4.420 nan 0.000 0.274 124 P C -0.614 176.649 177.300 -0.062 0.000 1.256 124 P CA -0.339 62.725 63.100 -0.059 0.000 0.795 124 P CB 1.832 33.500 31.700 -0.053 0.000 1.038 125 C N 1.361 120.626 119.300 -0.058 0.000 2.344 125 C HA 0.707 5.167 4.460 -0.000 0.000 0.326 125 C C 0.313 175.260 174.990 -0.072 0.000 1.201 125 C CA -0.294 58.688 59.018 -0.060 0.000 1.410 125 C CB -0.746 26.966 27.740 -0.047 0.000 2.070 125 C HN 0.669 nan 8.230 nan 0.000 0.445 126 A N 7.649 130.417 122.820 -0.087 0.000 2.388 126 A HA 0.627 4.947 4.320 -0.000 0.000 0.257 126 A C -2.445 175.054 177.584 -0.142 0.000 1.095 126 A CA -0.812 51.158 52.037 -0.113 0.000 0.791 126 A CB 0.004 18.947 19.000 -0.096 0.000 1.029 126 A HN 0.752 nan 8.150 nan 0.000 0.489 127 P HA 0.023 nan 4.420 nan 0.000 0.268 127 P C -0.598 176.611 177.300 -0.151 0.000 1.208 127 P CA 0.296 63.236 63.100 -0.267 0.000 0.777 127 P CB 0.195 31.600 31.700 -0.492 0.000 0.875 128 Y N 2.227 122.504 120.300 -0.038 0.000 2.425 128 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 128 Y C -0.184 175.808 175.900 0.155 0.000 1.157 128 Y CA 0.255 58.415 58.100 0.099 0.000 1.372 128 Y CB 0.114 38.673 38.460 0.165 0.000 1.253 128 Y HN 0.468 nan 8.280 nan 0.000 0.536 129 A N 3.813 126.177 122.820 -0.760 0.000 2.574 129 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 129 A C -0.565 176.579 177.584 -0.732 0.000 1.062 129 A CA -0.794 50.963 52.037 -0.467 0.000 0.686 129 A CB 0.631 19.596 19.000 -0.059 0.000 1.285 129 A HN 0.675 nan 8.150 nan 0.000 0.403 130 T N 2.439 116.756 114.554 -0.396 0.000 2.933 130 T HA 0.340 4.690 4.350 -0.000 0.000 0.306 130 T C 0.407 175.028 174.700 -0.132 0.000 1.045 130 T CA 0.833 62.827 62.100 -0.176 0.000 1.143 130 T CB -0.599 68.200 68.868 -0.115 0.000 1.003 130 T HN 0.931 nan 8.240 nan 0.000 0.540 131 F N 0.470 120.415 119.950 -0.008 0.000 2.545 131 F HA 0.446 4.973 4.527 -0.000 0.000 0.348 131 F C 1.275 177.047 175.800 -0.047 0.000 1.163 131 F CA -0.477 57.558 58.000 0.058 0.000 1.331 131 F CB -0.414 38.679 39.000 0.154 0.000 1.138 131 F HN 0.775 nan 8.300 nan 0.000 0.602 132 G N 1.070 109.770 108.800 -0.166 0.000 2.184 132 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 132 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 132 G C 0.180 174.872 174.900 -0.346 0.000 0.975 132 G CA 0.462 45.359 45.100 -0.339 0.000 0.642 132 G HN 1.351 nan 8.290 nan 0.000 0.536 133 T N -3.273 111.115 114.554 -0.277 0.000 2.944 133 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 133 T C 1.087 175.664 174.700 -0.205 0.000 1.010 133 T CA -0.149 61.812 62.100 -0.232 0.000 1.025 133 T CB 2.088 70.835 68.868 -0.201 0.000 1.079 133 T HN 0.040 nan 8.240 nan 0.000 0.516 134 R N 0.119 120.511 120.500 -0.181 0.000 2.115 134 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 134 R C 2.347 178.541 176.300 -0.176 0.000 1.111 134 R CA 1.443 57.445 56.100 -0.163 0.000 0.976 134 R CB -0.582 29.642 30.300 -0.126 0.000 0.870 134 R HN 0.913 nan 8.270 nan 0.000 0.445 135 E N -0.098 119.985 120.200 -0.194 0.000 2.110 135 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 135 E C 1.742 178.108 176.600 -0.390 0.000 0.988 135 E CA 0.860 57.086 56.400 -0.290 0.000 0.804 135 E CB -0.041 29.522 29.700 -0.228 0.000 0.745 135 E HN 0.307 nan 8.360 nan 0.000 0.458 136 L N 0.384 121.485 121.223 -0.203 0.000 2.056 136 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 136 L C 2.444 179.276 176.870 -0.063 0.000 1.078 136 L CA 1.108 55.904 54.840 -0.073 0.000 0.749 136 L CB -0.269 41.786 42.059 -0.007 0.000 0.901 136 L HN 0.152 nan 8.230 nan 0.000 0.433 137 S N -0.083 115.567 115.700 -0.084 0.000 2.374 137 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 137 S C 1.652 176.202 174.600 -0.082 0.000 1.037 137 S CA 1.676 59.841 58.200 -0.059 0.000 1.024 137 S CB -0.145 62.998 63.200 -0.095 0.000 0.861 137 S HN 0.487 nan 8.310 nan 0.000 0.456 138 E N -0.062 120.049 120.200 -0.148 0.000 2.077 138 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 138 E C 1.889 178.447 176.600 -0.071 0.000 0.989 138 E CA 1.248 57.566 56.400 -0.137 0.000 0.800 138 E CB -0.219 29.356 29.700 -0.208 0.000 0.746 138 E HN 0.681 nan 8.360 nan 0.000 0.452 139 H N -0.384 118.651 119.070 -0.059 0.000 2.352 139 H HA -0.111 4.444 4.556 -0.000 0.000 0.299 139 H C 2.222 177.497 175.328 -0.088 0.000 1.097 139 H CA 1.115 57.125 56.048 -0.065 0.000 1.311 139 H CB 0.165 29.886 29.762 -0.068 0.000 1.377 139 H HN -0.016 nan 8.280 nan 0.000 0.504 140 V N 0.810 120.731 119.914 0.011 0.000 2.307 140 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 140 V C 2.642 178.689 176.094 -0.079 0.000 1.045 140 V CA 1.576 63.817 62.300 -0.098 0.000 1.024 140 V CB -0.850 30.857 31.823 -0.193 0.000 0.651 140 V HN 0.550 nan 8.190 nan 0.000 0.449 141 A N -0.126 122.663 122.820 -0.052 0.000 1.908 141 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 141 A C 2.177 179.747 177.584 -0.023 0.000 1.181 141 A CA 2.217 54.232 52.037 -0.037 0.000 0.627 141 A CB -0.597 18.387 19.000 -0.025 0.000 0.818 141 A HN 0.470 nan 8.150 nan 0.000 0.445 142 L N -0.463 120.755 121.223 -0.009 0.000 2.093 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 L C 2.607 179.470 176.870 -0.011 0.000 1.085 142 L CA 2.109 56.949 54.840 0.001 0.000 0.755 142 L CB -0.605 41.469 42.059 0.024 0.000 0.904 142 L HN 0.319 nan 8.230 nan 0.000 0.435 143 A N -0.667 122.140 122.820 -0.023 0.000 1.930 143 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 143 A C 2.140 179.697 177.584 -0.046 0.000 1.175 143 A CA 1.617 53.630 52.037 -0.040 0.000 0.627 143 A CB -0.776 18.187 19.000 -0.062 0.000 0.815 143 A HN 0.476 nan 8.150 nan 0.000 0.443 144 L N -0.966 120.226 121.223 -0.053 0.000 2.599 144 L HA -0.012 4.327 4.340 -0.000 0.000 0.230 144 L C 2.167 179.022 176.870 -0.023 0.000 1.141 144 L CA 0.372 55.182 54.840 -0.049 0.000 0.877 144 L CB -0.285 41.731 42.059 -0.071 0.000 1.009 144 L HN 0.383 nan 8.230 nan 0.000 0.447 145 K N 1.253 121.644 120.400 -0.016 0.000 2.063 145 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 145 K C 1.108 177.709 176.600 0.002 0.000 1.048 145 K CA 1.672 57.957 56.287 -0.003 0.000 0.928 145 K CB 0.012 32.511 32.500 -0.000 0.000 0.713 145 K HN 0.439 nan 8.250 nan 0.000 0.442 146 N N -0.275 118.424 118.700 -0.002 0.000 2.238 146 N HA 0.048 4.788 4.740 -0.000 0.000 0.235 146 N C -0.487 175.026 175.510 0.005 0.000 1.209 146 N CA -0.172 52.881 53.050 0.004 0.000 0.879 146 N CB 0.641 39.130 38.487 0.002 0.000 1.136 146 N HN -0.126 nan 8.380 nan 0.000 0.517 147 R N -0.006 120.493 120.500 -0.002 0.000 2.740 147 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 147 R C 0.035 176.332 176.300 -0.005 0.000 0.998 147 R CA -0.471 55.628 56.100 -0.002 0.000 0.900 147 R CB 1.666 31.955 30.300 -0.019 0.000 1.223 147 R HN 0.009 nan 8.270 nan 0.000 0.466 148 K N 0.226 120.629 120.400 0.006 0.000 2.367 148 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 148 K C 0.243 176.830 176.600 -0.021 0.000 1.027 148 K CA 0.385 56.676 56.287 0.006 0.000 1.075 148 K CB 0.953 33.478 32.500 0.042 0.000 0.845 148 K HN 0.539 nan 8.250 nan 0.000 0.529 149 A N 0.538 123.336 122.820 -0.037 0.000 2.515 149 A HA 0.589 4.908 4.320 -0.000 0.000 0.298 149 A C -1.010 176.528 177.584 -0.076 0.000 1.059 149 A CA -0.525 51.475 52.037 -0.063 0.000 0.698 149 A CB 2.094 21.058 19.000 -0.059 0.000 1.289 149 A HN -0.063 nan 8.150 nan 0.000 0.404 150 T N 1.116 115.610 114.554 -0.101 0.000 2.923 150 T HA 0.595 4.945 4.350 -0.000 0.000 0.311 150 T C -1.056 173.577 174.700 -0.111 0.000 1.183 150 T CA -0.432 61.605 62.100 -0.104 0.000 1.020 150 T CB 0.652 69.447 68.868 -0.121 0.000 1.165 150 T HN 0.602 nan 8.240 nan 0.000 0.482 151 L N 2.958 124.127 121.223 -0.091 0.000 2.421 151 L HA 0.643 4.983 4.340 -0.000 0.000 0.263 151 L C -0.888 175.924 176.870 -0.097 0.000 1.122 151 L CA -1.059 53.734 54.840 -0.078 0.000 0.804 151 L CB 0.866 42.894 42.059 -0.052 0.000 1.150 151 L HN 0.416 nan 8.230 nan 0.000 0.457 152 L N 1.467 122.640 121.223 -0.082 0.000 2.349 152 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 152 L C -0.021 176.876 176.870 0.044 0.000 0.996 152 L CA -0.015 54.781 54.840 -0.074 0.000 0.825 152 L CB 1.501 43.433 42.059 -0.211 0.000 1.243 152 L HN 0.500 nan 8.230 nan 0.000 0.412 153 Q N 3.372 123.211 119.800 0.065 0.000 2.269 153 Q HA -0.066 4.274 4.340 -0.000 0.000 0.300 153 Q C -0.152 176.004 176.000 0.260 0.000 1.070 153 Q CA 0.493 56.344 55.803 0.081 0.000 0.957 153 Q CB 0.122 28.922 28.738 0.102 0.000 1.131 153 Q HN 0.569 nan 8.270 nan 0.000 0.377 154 H N 1.263 120.407 119.070 0.124 0.000 2.820 154 H HA -0.247 4.309 4.556 -0.000 0.000 0.295 154 H C -0.092 175.325 175.328 0.149 0.000 1.187 154 H CA 1.663 57.758 56.048 0.078 0.000 1.144 154 H CB -1.367 28.365 29.762 -0.051 0.000 1.354 154 H HN 0.942 nan 8.280 nan 0.000 0.395 155 H N -2.245 116.875 119.070 0.082 0.000 2.039 155 H HA 0.426 4.982 4.556 -0.000 0.000 0.141 155 H C 1.377 176.576 175.328 -0.215 0.000 1.103 155 H CA 0.558 56.588 56.048 -0.030 0.000 1.115 155 H CB 1.292 31.107 29.762 0.087 0.000 0.802 155 H HN 0.390 nan 8.280 nan 0.000 0.282 156 G N 1.008 109.898 108.800 0.149 0.000 2.564 156 G HA2 0.189 4.149 3.960 -0.000 0.000 0.139 156 G HA3 0.189 4.149 3.960 -0.000 0.000 0.139 156 G C -2.126 172.785 174.900 0.020 0.000 1.147 156 G CA -0.043 45.093 45.100 0.059 0.000 1.031 156 G HN 0.269 nan 8.290 nan 0.000 0.482 157 L N 0.474 121.716 121.223 0.031 0.000 2.434 157 L HA 0.854 5.193 4.340 -0.000 0.000 0.260 157 L C -1.390 175.514 176.870 0.055 0.000 0.983 157 L CA -0.830 54.006 54.840 -0.007 0.000 0.820 157 L CB 1.660 43.703 42.059 -0.027 0.000 1.361 157 L HN 0.644 nan 8.230 nan 0.000 0.410 158 I N 3.262 123.785 120.570 -0.077 0.000 2.499 158 I HA 0.656 4.826 4.170 -0.000 0.000 0.288 158 I C -0.400 175.646 176.117 -0.119 0.000 1.048 158 I CA -0.535 60.678 61.300 -0.144 0.000 1.062 158 I CB 1.980 39.743 38.000 -0.394 0.000 1.238 158 I HN 0.735 nan 8.210 nan 0.000 0.426 159 A N 5.341 128.114 122.820 -0.079 0.000 2.393 159 A HA 0.859 5.179 4.320 -0.000 0.000 0.306 159 A C -1.093 176.470 177.584 -0.034 0.000 1.050 159 A CA -0.425 51.581 52.037 -0.051 0.000 0.724 159 A CB 1.465 20.449 19.000 -0.027 0.000 1.248 159 A HN 0.775 nan 8.150 nan 0.000 0.424 160 C N 1.113 120.401 119.300 -0.020 0.000 2.712 160 C HA 0.981 5.441 4.460 -0.000 0.000 0.308 160 C C -0.122 174.903 174.990 0.058 0.000 1.201 160 C CA -0.591 58.431 59.018 0.006 0.000 1.554 160 C CB 1.684 29.401 27.740 -0.037 0.000 2.117 160 C HN 0.982 nan 8.230 nan 0.000 0.480 161 E N -0.119 120.137 120.200 0.093 0.000 2.425 161 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 161 E C 0.558 177.230 176.600 0.119 0.000 1.061 161 E CA -0.420 56.044 56.400 0.108 0.000 0.877 161 E CB 1.463 31.238 29.700 0.126 0.000 1.590 161 E HN 0.463 nan 8.360 nan 0.000 0.462 162 V N -1.016 118.958 119.914 0.101 0.000 2.809 162 V HA 0.036 4.156 4.120 -0.000 0.000 0.256 162 V C 0.396 176.548 176.094 0.097 0.000 1.080 162 V CA 1.518 63.874 62.300 0.094 0.000 1.102 162 V CB -1.043 30.819 31.823 0.065 0.000 0.705 162 V HN 0.572 nan 8.190 nan 0.000 0.475 163 N N -2.115 116.645 118.700 0.100 0.000 2.927 163 N HA 0.353 5.092 4.740 -0.000 0.000 0.248 163 N C -0.081 175.495 175.510 0.110 0.000 1.443 163 N CA -0.597 52.512 53.050 0.098 0.000 0.870 163 N CB 1.016 39.544 38.487 0.070 0.000 1.444 163 N HN -0.055 nan 8.380 nan 0.000 0.519 164 L N -0.366 120.920 121.223 0.106 0.000 2.083 164 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 164 L C 2.333 179.266 176.870 0.105 0.000 1.083 164 L CA 1.572 56.477 54.840 0.108 0.000 0.752 164 L CB -0.322 41.793 42.059 0.095 0.000 0.899 164 L HN 0.763 nan 8.230 nan 0.000 0.433 165 E N 0.262 120.516 120.200 0.091 0.000 2.038 165 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 165 E C 2.103 178.794 176.600 0.151 0.000 1.000 165 E CA 1.191 57.648 56.400 0.096 0.000 0.803 165 E CB 0.223 29.958 29.700 0.057 0.000 0.750 165 E HN 0.297 nan 8.360 nan 0.000 0.448 166 K N 0.010 120.492 120.400 0.137 0.000 2.103 166 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 166 K C 2.036 178.798 176.600 0.271 0.000 1.052 166 K CA 0.886 57.296 56.287 0.205 0.000 0.945 166 K CB -0.277 32.293 32.500 0.117 0.000 0.722 166 K HN 0.146 nan 8.250 nan 0.000 0.443 167 A N 2.314 125.242 122.820 0.180 0.000 1.877 167 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 167 A C 2.156 179.818 177.584 0.129 0.000 1.186 167 A CA 1.073 53.197 52.037 0.145 0.000 0.620 167 A CB -0.605 18.469 19.000 0.123 0.000 0.822 167 A HN 0.208 nan 8.150 nan 0.000 0.443 168 L N -1.582 119.721 121.223 0.134 0.000 2.046 168 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 168 L C 2.307 179.243 176.870 0.109 0.000 1.077 168 L CA 2.581 57.481 54.840 0.099 0.000 0.747 168 L CB -0.894 41.216 42.059 0.085 0.000 0.896 168 L HN 0.759 nan 8.230 nan 0.000 0.432 169 W N 0.632 121.955 121.300 0.038 0.000 2.338 169 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 169 W C 2.472 179.028 176.519 0.063 0.000 1.212 169 W CA 1.799 59.176 57.345 0.054 0.000 1.264 169 W CB -0.362 29.112 29.460 0.024 0.000 1.142 169 W HN 0.102 nan 8.180 nan 0.000 0.512 170 L N 0.573 121.758 121.223 -0.065 0.000 2.056 170 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 170 L C 2.567 179.272 176.870 -0.274 0.000 1.078 170 L CA 1.807 56.483 54.840 -0.273 0.000 0.749 170 L CB -1.071 41.013 42.059 0.041 0.000 0.901 170 L HN 0.137 nan 8.230 nan 0.000 0.433 171 A N -0.850 121.897 122.820 -0.121 0.000 1.908 171 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 171 A C 2.038 179.551 177.584 -0.118 0.000 1.181 171 A CA 2.078 54.062 52.037 -0.089 0.000 0.627 171 A CB -0.931 18.057 19.000 -0.021 0.000 0.818 171 A HN 0.644 nan 8.150 nan 0.000 0.445 172 H N -0.338 118.585 119.070 -0.245 0.000 2.293 172 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 172 H C 2.008 177.133 175.328 -0.337 0.000 1.082 172 H CA 2.113 58.008 56.048 -0.254 0.000 1.308 172 H CB -0.196 29.415 29.762 -0.252 0.000 1.375 172 H HN 0.471 nan 8.280 nan 0.000 0.495 173 E N -0.078 119.745 120.200 -0.630 0.000 2.118 173 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 173 E C 2.299 178.637 176.600 -0.437 0.000 0.992 173 E CA 1.302 57.304 56.400 -0.664 0.000 0.804 173 E CB -0.424 28.710 29.700 -0.943 0.000 0.741 173 E HN 0.377 nan 8.360 nan 0.000 0.458 174 V N 0.576 120.292 119.914 -0.330 0.000 2.515 174 V HA -0.171 3.948 4.120 -0.000 0.000 0.250 174 V C 2.298 178.281 176.094 -0.185 0.000 1.058 174 V CA 1.848 64.019 62.300 -0.216 0.000 1.064 174 V CB -0.561 31.172 31.823 -0.150 0.000 0.675 174 V HN 0.271 nan 8.190 nan 0.000 0.461 175 E N 0.653 120.733 120.200 -0.201 0.000 2.106 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 175 E C 2.015 178.494 176.600 -0.202 0.000 0.984 175 E CA 1.463 57.783 56.400 -0.134 0.000 0.806 175 E CB -0.329 29.316 29.700 -0.092 0.000 0.750 175 E HN 0.344 nan 8.360 nan 0.000 0.458 176 V N 0.618 120.331 119.914 -0.335 0.000 2.358 176 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 176 V C 2.447 178.378 176.094 -0.271 0.000 1.047 176 V CA 1.625 63.718 62.300 -0.345 0.000 1.035 176 V CB -0.463 31.104 31.823 -0.426 0.000 0.658 176 V HN 0.297 nan 8.190 nan 0.000 0.452 177 L N 0.016 121.091 121.223 -0.248 0.000 2.083 177 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 177 L C 2.704 179.521 176.870 -0.087 0.000 1.083 177 L CA 1.462 56.196 54.840 -0.178 0.000 0.752 177 L CB -0.749 41.208 42.059 -0.171 0.000 0.899 177 L HN 0.356 nan 8.230 nan 0.000 0.433 178 A N -0.449 122.328 122.820 -0.071 0.000 1.877 178 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 178 A C 2.271 179.864 177.584 0.015 0.000 1.186 178 A CA 1.878 53.931 52.037 0.027 0.000 0.620 178 A CB -0.597 18.432 19.000 0.049 0.000 0.822 178 A HN 0.481 nan 8.150 nan 0.000 0.443 179 Q N -0.391 119.317 119.800 -0.153 0.000 2.084 179 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 179 Q C 1.969 177.868 176.000 -0.168 0.000 0.978 179 Q CA 1.467 57.054 55.803 -0.359 0.000 0.844 179 Q CB -0.257 28.021 28.738 -0.767 0.000 0.898 179 Q HN 0.680 nan 8.270 nan 0.000 0.426 180 L N -0.379 120.773 121.223 -0.119 0.000 2.083 180 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 180 L C 2.390 179.296 176.870 0.060 0.000 1.083 180 L CA 1.166 55.978 54.840 -0.046 0.000 0.752 180 L CB -0.545 41.480 42.059 -0.057 0.000 0.899 180 L HN 0.346 nan 8.230 nan 0.000 0.433 181 Y N 0.456 120.715 120.300 -0.069 0.000 2.220 181 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 181 Y C 2.245 178.128 175.900 -0.028 0.000 1.129 181 Y CA 1.147 59.222 58.100 -0.041 0.000 1.161 181 Y CB -0.187 38.251 38.460 -0.038 0.000 0.997 181 Y HN -0.006 nan 8.280 nan 0.000 0.522 182 L N -1.186 120.005 121.223 -0.053 0.000 2.056 182 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 182 L C 2.276 179.088 176.870 -0.096 0.000 1.078 182 L CA 1.755 56.521 54.840 -0.123 0.000 0.749 182 L CB -0.854 41.204 42.059 -0.003 0.000 0.901 182 L HN 0.103 nan 8.230 nan 0.000 0.433 183 T N -1.191 113.330 114.554 -0.054 0.000 2.746 183 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 183 T C 1.917 176.591 174.700 -0.043 0.000 1.039 183 T CA 1.970 64.044 62.100 -0.043 0.000 1.142 183 T CB -0.372 68.469 68.868 -0.044 0.000 0.866 183 T HN 0.557 nan 8.240 nan 0.000 0.444 184 T N 0.582 115.115 114.554 -0.036 0.000 2.942 184 T HA 0.094 4.444 4.350 -0.000 0.000 0.265 184 T C 1.908 176.572 174.700 -0.061 0.000 1.062 184 T CA 0.314 62.401 62.100 -0.022 0.000 1.139 184 T CB -0.535 68.350 68.868 0.028 0.000 0.883 184 T HN 0.096 nan 8.240 nan 0.000 0.468 185 L N 1.757 122.892 121.223 -0.146 0.000 2.131 185 L HA 0.310 4.649 4.340 -0.000 0.000 0.210 185 L C 2.753 179.547 176.870 -0.127 0.000 1.092 185 L CA 1.328 56.047 54.840 -0.203 0.000 0.759 185 L CB -1.053 40.751 42.059 -0.425 0.000 0.903 185 L HN 0.408 nan 8.230 nan 0.000 0.435 186 A N -1.162 121.598 122.820 -0.101 0.000 2.119 186 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 186 A C 1.977 179.533 177.584 -0.046 0.000 1.153 186 A CA 1.295 53.291 52.037 -0.067 0.000 0.692 186 A CB -0.479 18.490 19.000 -0.053 0.000 0.799 186 A HN 0.396 nan 8.150 nan 0.000 0.458 187 I N -1.982 118.563 120.570 -0.042 0.000 2.685 187 I HA 0.093 4.262 4.170 -0.000 0.000 0.251 187 I C 1.005 177.107 176.117 -0.024 0.000 1.102 187 I CA 1.266 62.550 61.300 -0.026 0.000 1.442 187 I CB -0.875 37.115 38.000 -0.018 0.000 1.194 187 I HN 0.251 nan 8.210 nan 0.000 0.448 188 T N 0.669 115.207 114.554 -0.026 0.000 2.933 188 T HA 0.373 4.722 4.350 -0.000 0.000 0.305 188 T C -1.818 172.869 174.700 -0.021 0.000 1.092 188 T CA -0.475 61.615 62.100 -0.017 0.000 1.008 188 T CB 1.958 70.824 68.868 -0.004 0.000 1.102 188 T HN 0.033 nan 8.240 nan 0.000 0.469 189 D N 3.914 124.305 120.400 -0.016 0.000 2.696 189 D HA 0.554 5.194 4.640 -0.000 0.000 0.251 189 D C -1.932 174.371 176.300 0.004 0.000 1.188 189 D CA -1.070 52.923 54.000 -0.011 0.000 0.876 189 D CB 1.862 42.645 40.800 -0.030 0.000 1.334 189 D HN 0.488 nan 8.370 nan 0.000 0.540 190 P HA 0.311 nan 4.420 nan 0.000 0.276 190 P C -0.551 176.781 177.300 0.055 0.000 1.252 190 P CA -0.566 62.560 63.100 0.045 0.000 0.802 190 P CB 0.832 32.562 31.700 0.050 0.000 1.035 191 V N 2.410 122.387 119.914 0.105 0.000 2.583 191 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 191 V C -1.877 174.268 176.094 0.085 0.000 1.051 191 V CA -1.280 61.087 62.300 0.112 0.000 1.010 191 V CB 0.176 32.130 31.823 0.218 0.000 0.988 191 V HN 0.608 nan 8.190 nan 0.000 0.478 192 P HA 0.187 nan 4.420 nan 0.000 0.265 192 P C -0.649 176.672 177.300 0.035 0.000 1.193 192 P CA 0.298 63.420 63.100 0.037 0.000 0.765 192 P CB 0.492 32.210 31.700 0.030 0.000 0.823 193 V N 1.083 121.007 119.914 0.018 0.000 3.102 193 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 193 V C -0.594 175.498 176.094 -0.003 0.000 1.135 193 V CA -1.214 61.089 62.300 0.004 0.000 1.022 193 V CB 1.712 33.530 31.823 -0.009 0.000 1.056 193 V HN 0.195 nan 8.190 nan 0.000 0.436 194 L N 2.903 124.120 121.223 -0.009 0.000 2.350 194 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 194 L C 1.064 177.923 176.870 -0.019 0.000 1.099 194 L CA -0.113 54.719 54.840 -0.014 0.000 0.808 194 L CB 1.688 43.738 42.059 -0.015 0.000 1.149 194 L HN 1.063 nan 8.230 nan 0.000 0.442 195 S N 0.275 115.962 115.700 -0.021 0.000 2.580 195 S HA 0.020 4.490 4.470 -0.000 0.000 0.266 195 S C 0.579 175.163 174.600 -0.026 0.000 1.354 195 S CA -0.632 57.556 58.200 -0.021 0.000 1.008 195 S CB 0.860 64.048 63.200 -0.020 0.000 0.898 195 S HN 0.601 nan 8.310 nan 0.000 0.555 196 D N 1.018 121.404 120.400 -0.024 0.000 2.144 196 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 196 D C 1.875 178.158 176.300 -0.029 0.000 0.984 196 D CA 1.542 55.527 54.000 -0.025 0.000 0.834 196 D CB -0.349 40.438 40.800 -0.021 0.000 0.955 196 D HN 0.788 nan 8.370 nan 0.000 0.465 197 E N 0.439 120.622 120.200 -0.028 0.000 2.051 197 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 197 E C 1.921 178.496 176.600 -0.042 0.000 0.991 197 E CA 1.037 57.419 56.400 -0.031 0.000 0.799 197 E CB -0.008 29.675 29.700 -0.028 0.000 0.748 197 E HN 0.089 nan 8.360 nan 0.000 0.449 198 E N 0.933 121.107 120.200 -0.043 0.000 2.085 198 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 198 E C 1.829 178.387 176.600 -0.069 0.000 0.994 198 E CA 1.051 57.417 56.400 -0.056 0.000 0.801 198 E CB -0.111 29.560 29.700 -0.049 0.000 0.743 198 E HN 0.168 nan 8.360 nan 0.000 0.453 199 I N 0.555 121.090 120.570 -0.058 0.000 2.394 199 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 199 I C 2.261 178.330 176.117 -0.080 0.000 1.136 199 I CA 1.179 62.437 61.300 -0.069 0.000 1.425 199 I CB -1.609 36.363 38.000 -0.047 0.000 1.079 199 I HN 0.147 nan 8.210 nan 0.000 0.425 200 A N 0.821 123.605 122.820 -0.059 0.000 1.902 200 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 200 A C 2.558 180.103 177.584 -0.065 0.000 1.181 200 A CA 1.796 53.803 52.037 -0.051 0.000 0.623 200 A CB -0.874 18.104 19.000 -0.036 0.000 0.818 200 A HN 0.242 nan 8.150 nan 0.000 0.443 201 V N -0.466 119.402 119.914 -0.076 0.000 2.307 201 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 201 V C 2.577 178.591 176.094 -0.133 0.000 1.045 201 V CA 1.927 64.175 62.300 -0.086 0.000 1.024 201 V CB -0.821 30.953 31.823 -0.083 0.000 0.651 201 V HN 0.366 nan 8.190 nan 0.000 0.449 202 V N -0.261 119.537 119.914 -0.193 0.000 2.332 202 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 202 V C 2.340 178.174 176.094 -0.433 0.000 1.055 202 V CA 2.033 64.120 62.300 -0.356 0.000 1.038 202 V CB -0.561 31.026 31.823 -0.393 0.000 0.651 202 V HN 0.430 nan 8.190 nan 0.000 0.450 203 L N -0.375 120.693 121.223 -0.258 0.000 2.017 203 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 203 L C 2.676 179.530 176.870 -0.025 0.000 1.073 203 L CA 1.961 56.727 54.840 -0.123 0.000 0.745 203 L CB -0.460 41.573 42.059 -0.043 0.000 0.894 203 L HN 0.356 nan 8.230 nan 0.000 0.432 204 E N 0.390 120.569 120.200 -0.035 0.000 2.085 204 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 204 E C 2.098 178.713 176.600 0.024 0.000 0.994 204 E CA 1.485 57.885 56.400 0.001 0.000 0.801 204 E CB 0.014 29.705 29.700 -0.014 0.000 0.743 204 E HN 0.168 nan 8.360 nan 0.000 0.453 205 K N -1.009 119.387 120.400 -0.008 0.000 2.097 205 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 205 K C 0.341 177.059 176.600 0.197 0.000 1.049 205 K CA 0.404 56.717 56.287 0.043 0.000 0.933 205 K CB -0.103 32.385 32.500 -0.021 0.000 0.717 205 K HN -0.005 nan 8.250 nan 0.000 0.442 206 F N 0.000 119.969 119.950 0.032 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.023 58.000 0.039 0.000 1.383 206 F CB 0.000 39.038 39.000 0.063 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574