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 3esf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAFSIPPLPW GYDGLAAKGI SKEQVTFHYD KHHMGYVTKL NAAANSNPAL DATA SEQUENCE AAKSVEEIIR TEKGPIFNLA AQIFNHNFYW ESMSPNGGGE PSGKLAEAIR DATA SEQUENCE ASFGSFAKFK EEFTNAAVGH FGSGWAWLVQ DTTTKKLKVF QTHDAGCPLT DATA SEQUENCE EADLKPILTC DVWEHAYYID YKNDRPAYVQ TFWNVVNWDH AENQFTR 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 1.923 124.732 122.820 -0.018 0.000 2.070 2 A HA 0.658 4.978 4.320 -0.001 0.000 0.202 2 A C -0.126 177.167 177.584 -0.484 0.000 1.277 2 A CA 0.648 52.548 52.037 -0.228 0.000 0.872 2 A CB 0.521 19.428 19.000 -0.155 0.000 0.933 2 A HN 0.575 nan 8.150 nan 0.000 0.475 3 F N -0.043 119.912 119.950 0.009 0.000 2.561 3 F HA 0.608 5.134 4.527 -0.001 0.000 0.321 3 F C 0.428 176.227 175.800 -0.000 0.000 1.065 3 F CA -0.172 57.835 58.000 0.012 0.000 0.934 3 F CB 2.331 41.343 39.000 0.020 0.000 1.215 3 F HN 0.110 nan 8.300 nan 0.000 0.471 4 S N 2.045 117.849 115.700 0.172 0.000 2.607 4 S HA 0.873 5.343 4.470 -0.001 0.000 0.273 4 S C -1.160 173.482 174.600 0.070 0.000 1.148 4 S CA -0.917 57.331 58.200 0.080 0.000 0.833 4 S CB 1.817 65.038 63.200 0.035 0.000 1.130 4 S HN 0.710 nan 8.310 nan 0.000 0.470 5 I N -1.501 119.072 120.570 0.005 0.000 2.740 5 I HA 0.756 4.926 4.170 -0.001 0.000 0.303 5 I C -2.932 173.206 176.117 0.035 0.000 1.044 5 I CA -2.735 58.566 61.300 0.001 0.000 1.064 5 I CB 1.245 39.125 38.000 -0.199 0.000 1.249 5 I HN 0.389 nan 8.210 nan 0.000 0.433 6 P HA 0.303 nan 4.420 nan 0.000 0.272 6 P C -2.483 174.821 177.300 0.008 0.000 1.223 6 P CA -0.783 62.333 63.100 0.027 0.000 0.784 6 P CB -0.291 31.423 31.700 0.024 0.000 0.923 7 P HA 0.015 nan 4.420 nan 0.000 0.270 7 P C -0.175 176.802 177.300 -0.539 0.000 1.227 7 P CA -0.021 62.900 63.100 -0.299 0.000 0.788 7 P CB 0.441 31.968 31.700 -0.288 0.000 0.926 8 L N 2.649 123.245 121.223 -1.045 0.000 2.559 8 L HA -0.037 4.303 4.340 -0.001 0.000 0.282 8 L C -0.936 175.314 176.870 -1.032 0.000 1.232 8 L CA -0.853 53.204 54.840 -1.306 0.000 0.885 8 L CB -0.502 40.535 42.059 -1.703 0.000 1.131 8 L HN 0.355 nan 8.230 nan 0.000 0.498 9 P HA -0.126 nan 4.420 nan 0.000 0.220 9 P C 0.464 177.424 177.300 -0.567 0.000 1.148 9 P CA 1.329 63.979 63.100 -0.750 0.000 0.803 9 P CB 0.107 31.420 31.700 -0.646 0.000 0.782 10 W N -2.459 118.717 121.300 -0.207 0.000 2.252 10 W HA 0.625 5.285 4.660 -0.001 0.000 0.338 10 W C -0.026 176.380 176.519 -0.189 0.000 0.914 10 W CA -0.408 56.839 57.345 -0.162 0.000 1.754 10 W CB -0.336 29.052 29.460 -0.120 0.000 1.135 10 W HN -0.013 nan 8.180 nan 0.000 0.531 11 G N 1.317 110.026 108.800 -0.150 0.000 2.733 11 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.686 11 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.686 11 G C -0.213 174.646 174.900 -0.068 0.000 1.373 11 G CA -0.150 44.860 45.100 -0.150 0.000 0.838 11 G HN 0.222 nan 8.290 nan 0.000 0.588 12 Y N 0.543 120.800 120.300 -0.072 0.000 2.256 12 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 12 Y C 2.612 178.559 175.900 0.079 0.000 1.155 12 Y CA 2.206 60.285 58.100 -0.035 0.000 1.203 12 Y CB 0.142 38.563 38.460 -0.065 0.000 0.980 12 Y HN 0.679 nan 8.280 nan 0.000 0.530 13 D N -1.605 118.924 120.400 0.216 0.000 2.368 13 D HA 0.075 4.715 4.640 -0.001 0.000 0.218 13 D C 1.835 178.193 176.300 0.097 0.000 1.112 13 D CA 0.563 54.650 54.000 0.144 0.000 0.834 13 D CB -0.592 40.270 40.800 0.103 0.000 0.953 13 D HN 0.235 nan 8.370 nan 0.000 0.505 14 G N 0.420 109.307 108.800 0.145 0.000 2.471 14 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.219 14 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.219 14 G C 1.319 176.103 174.900 -0.193 0.000 1.125 14 G CA 0.199 45.336 45.100 0.061 0.000 0.775 14 G HN 0.375 nan 8.290 nan 0.000 0.548 15 L N 0.277 121.336 121.223 -0.274 0.000 2.693 15 L HA 0.321 4.661 4.340 -0.001 0.000 0.235 15 L C 2.784 179.594 176.870 -0.099 0.000 1.127 15 L CA 0.229 54.883 54.840 -0.311 0.000 0.914 15 L CB 0.278 42.074 42.059 -0.439 0.000 1.193 15 L HN 0.219 nan 8.230 nan 0.000 0.502 16 A N 0.953 123.755 122.820 -0.031 0.000 1.902 16 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 16 A C 2.482 180.069 177.584 0.005 0.000 1.181 16 A CA 1.766 53.813 52.037 0.017 0.000 0.623 16 A CB -0.352 18.670 19.000 0.037 0.000 0.818 16 A HN 0.372 nan 8.150 nan 0.000 0.443 17 A N -1.051 121.760 122.820 -0.015 0.000 2.125 17 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 17 A C 1.870 179.445 177.584 -0.015 0.000 1.156 17 A CA 1.514 53.543 52.037 -0.013 0.000 0.671 17 A CB -0.207 18.780 19.000 -0.021 0.000 0.794 17 A HN 0.476 nan 8.150 nan 0.000 0.459 18 K N -1.992 118.391 120.400 -0.028 0.000 2.413 18 K HA 0.287 4.606 4.320 -0.001 0.000 0.204 18 K C 0.689 177.308 176.600 0.032 0.000 1.041 18 K CA 0.507 56.780 56.287 -0.023 0.000 1.082 18 K CB 0.653 33.103 32.500 -0.084 0.000 0.871 18 K HN 0.578 nan 8.250 nan 0.000 0.535 19 G N 1.838 110.679 108.800 0.069 0.000 2.154 19 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.186 19 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.186 19 G C -0.095 174.957 174.900 0.254 0.000 1.000 19 G CA -0.569 44.633 45.100 0.170 0.000 0.664 19 G HN 0.187 nan 8.290 nan 0.000 0.513 20 I N 2.631 123.304 120.570 0.172 0.000 2.439 20 I HA 0.396 4.565 4.170 -0.001 0.000 0.283 20 I C 0.820 177.040 176.117 0.172 0.000 1.023 20 I CA -0.621 60.825 61.300 0.244 0.000 1.100 20 I CB 1.726 39.902 38.000 0.294 0.000 1.238 20 I HN 0.283 nan 8.210 nan 0.000 0.445 21 S N 4.902 120.704 115.700 0.169 0.000 2.593 21 S HA 0.189 4.659 4.470 -0.001 0.000 0.269 21 S C 1.148 175.855 174.600 0.178 0.000 1.334 21 S CA -0.474 57.804 58.200 0.130 0.000 1.015 21 S CB 1.776 65.030 63.200 0.090 0.000 0.912 21 S HN 0.769 nan 8.310 nan 0.000 0.541 22 K N 0.837 121.327 120.400 0.149 0.000 2.044 22 K HA -0.255 4.064 4.320 -0.001 0.000 0.210 22 K C 2.145 178.871 176.600 0.209 0.000 1.049 22 K CA 2.092 58.485 56.287 0.176 0.000 0.927 22 K CB -0.390 32.182 32.500 0.120 0.000 0.713 22 K HN 0.874 nan 8.250 nan 0.000 0.443 23 E N 0.066 120.382 120.200 0.193 0.000 2.077 23 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 23 E C 2.130 178.962 176.600 0.387 0.000 0.989 23 E CA 1.530 58.093 56.400 0.271 0.000 0.800 23 E CB -0.017 29.815 29.700 0.220 0.000 0.746 23 E HN 0.280 nan 8.360 nan 0.000 0.452 24 Q N 0.240 120.232 119.800 0.320 0.000 2.050 24 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 24 Q C 2.078 178.399 176.000 0.536 0.000 0.980 24 Q CA 1.859 57.891 55.803 0.382 0.000 0.840 24 Q CB -0.282 28.650 28.738 0.323 0.000 0.898 24 Q HN 0.225 nan 8.270 nan 0.000 0.424 25 V N 0.178 120.390 119.914 0.496 0.000 2.343 25 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 25 V C 2.180 178.574 176.094 0.499 0.000 1.051 25 V CA 2.169 64.780 62.300 0.518 0.000 1.036 25 V CB -0.903 31.148 31.823 0.380 0.000 0.654 25 V HN 0.485 nan 8.190 nan 0.000 0.451 26 T N -0.155 114.660 114.554 0.434 0.000 2.708 26 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 26 T C 1.686 176.521 174.700 0.225 0.000 1.037 26 T CA 1.727 64.001 62.100 0.289 0.000 1.146 26 T CB -0.379 68.474 68.868 -0.025 0.000 0.865 26 T HN 0.363 nan 8.240 nan 0.000 0.435 27 F N 0.488 120.591 119.950 0.254 0.000 2.134 27 F HA -0.044 4.482 4.527 -0.001 0.000 0.299 27 F C 2.428 178.442 175.800 0.357 0.000 1.097 27 F CA 1.375 59.505 58.000 0.215 0.000 1.264 27 F CB -0.433 38.672 39.000 0.175 0.000 1.001 27 F HN 0.347 nan 8.300 nan 0.000 0.479 28 H N -2.187 117.235 119.070 0.587 0.000 2.321 28 H HA -0.250 4.306 4.556 -0.001 0.000 0.300 28 H C 2.214 177.917 175.328 0.624 0.000 1.087 28 H CA 1.710 58.149 56.048 0.652 0.000 1.319 28 H CB -0.125 30.152 29.762 0.859 0.000 1.379 28 H HN 0.320 nan 8.280 nan 0.000 0.501 29 Y N 1.006 121.638 120.300 0.553 0.000 2.176 29 Y HA -0.135 4.415 4.550 -0.001 0.000 0.291 29 Y C 2.007 178.022 175.900 0.191 0.000 1.122 29 Y CA 1.566 59.870 58.100 0.339 0.000 1.128 29 Y CB -0.056 38.366 38.460 -0.064 0.000 1.005 29 Y HN 0.209 nan 8.280 nan 0.000 0.509 30 D N -0.406 120.155 120.400 0.268 0.000 2.183 30 D HA -0.103 4.536 4.640 -0.001 0.000 0.203 30 D C 1.831 178.065 176.300 -0.110 0.000 0.969 30 D CA 1.062 55.096 54.000 0.057 0.000 0.842 30 D CB 0.127 40.929 40.800 0.004 0.000 0.957 30 D HN 0.274 nan 8.370 nan 0.000 0.484 31 K N -0.385 119.943 120.400 -0.120 0.000 2.157 31 K HA 0.074 4.394 4.320 -0.001 0.000 0.207 31 K C 2.091 178.462 176.600 -0.383 0.000 1.030 31 K CA 0.578 56.708 56.287 -0.262 0.000 0.965 31 K CB -0.698 31.634 32.500 -0.281 0.000 0.877 31 K HN 0.266 nan 8.250 nan 0.000 0.460 32 H N 0.280 119.239 119.070 -0.184 0.000 2.284 32 H HA -0.061 4.495 4.556 -0.001 0.000 0.304 32 H C 2.268 177.304 175.328 -0.486 0.000 1.069 32 H CA 1.573 57.360 56.048 -0.435 0.000 1.327 32 H CB -0.403 29.034 29.762 -0.541 0.000 1.387 32 H HN 0.423 nan 8.280 nan 0.000 0.498 33 H N -0.160 118.788 119.070 -0.204 0.000 2.293 33 H HA -0.130 4.426 4.556 -0.001 0.000 0.300 33 H C 2.303 177.502 175.328 -0.215 0.000 1.082 33 H CA 1.243 57.169 56.048 -0.203 0.000 1.308 33 H CB 0.219 29.928 29.762 -0.088 0.000 1.375 33 H HN 0.090 nan 8.280 nan 0.000 0.495 34 M N 0.480 119.894 119.600 -0.310 0.000 2.229 34 M HA -0.027 4.453 4.480 -0.001 0.000 0.264 34 M C 2.370 178.544 176.300 -0.210 0.000 1.063 34 M CA 1.402 56.512 55.300 -0.316 0.000 1.114 34 M CB -0.400 32.012 32.600 -0.314 0.000 1.387 34 M HN 0.347 nan 8.290 nan 0.000 0.420 35 G N -1.131 107.506 108.800 -0.272 0.000 2.442 35 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 35 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 35 G C 1.143 175.912 174.900 -0.218 0.000 1.141 35 G CA 1.075 46.002 45.100 -0.288 0.000 0.763 35 G HN 0.498 nan 8.290 nan 0.000 0.554 36 Y N 0.617 120.878 120.300 -0.066 0.000 2.200 36 Y HA -0.056 4.493 4.550 -0.000 0.000 0.290 36 Y C 3.018 178.881 175.900 -0.062 0.000 1.137 36 Y CA 0.631 58.703 58.100 -0.047 0.000 1.163 36 Y CB -0.847 37.600 38.460 -0.023 0.000 0.988 36 Y HN 0.048 nan 8.280 nan 0.000 0.518 37 V N -0.730 119.226 119.914 0.069 0.000 2.295 37 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 37 V C 2.226 178.330 176.094 0.016 0.000 1.049 37 V CA 2.371 64.683 62.300 0.021 0.000 1.024 37 V CB -1.278 30.531 31.823 -0.022 0.000 0.648 37 V HN 0.418 nan 8.190 nan 0.000 0.447 38 T N -0.324 114.220 114.554 -0.016 0.000 2.665 38 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 38 T C 1.959 176.661 174.700 0.004 0.000 1.035 38 T CA 1.776 63.868 62.100 -0.013 0.000 1.151 38 T CB -0.265 68.576 68.868 -0.046 0.000 0.862 38 T HN 0.439 nan 8.240 nan 0.000 0.438 39 K N 0.158 120.560 120.400 0.004 0.000 2.097 39 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 39 K C 2.223 178.832 176.600 0.014 0.000 1.050 39 K CA 0.783 57.081 56.287 0.018 0.000 0.938 39 K CB -0.331 32.195 32.500 0.043 0.000 0.718 39 K HN 0.155 nan 8.250 nan 0.000 0.442 40 L N 1.945 123.162 121.223 -0.011 0.000 2.056 40 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 40 L C 1.527 178.394 176.870 -0.004 0.000 1.078 40 L CA 1.741 56.527 54.840 -0.091 0.000 0.749 40 L CB -0.661 41.232 42.059 -0.276 0.000 0.901 40 L HN 0.113 nan 8.230 nan 0.000 0.433 41 N N 0.211 118.958 118.700 0.079 0.000 2.166 41 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 41 N C 1.819 177.387 175.510 0.098 0.000 1.019 41 N CA 1.444 54.587 53.050 0.156 0.000 0.856 41 N CB -0.330 38.238 38.487 0.136 0.000 0.993 41 N HN 0.526 nan 8.380 nan 0.000 0.426 42 A N 0.895 123.749 122.820 0.058 0.000 1.902 42 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 42 A C 2.357 179.970 177.584 0.049 0.000 1.181 42 A CA 1.874 53.938 52.037 0.044 0.000 0.623 42 A CB -0.725 18.292 19.000 0.028 0.000 0.818 42 A HN 0.314 nan 8.150 nan 0.000 0.443 43 A N -0.319 122.529 122.820 0.047 0.000 1.930 43 A HA 0.229 4.548 4.320 -0.001 0.000 0.217 43 A C 2.425 180.052 177.584 0.072 0.000 1.175 43 A CA 1.846 53.911 52.037 0.047 0.000 0.627 43 A CB -0.826 18.191 19.000 0.027 0.000 0.815 43 A HN 1.025 nan 8.150 nan 0.000 0.443 44 A N -0.041 122.847 122.820 0.113 0.000 2.014 44 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 44 A C 1.846 179.497 177.584 0.111 0.000 1.163 44 A CA 1.658 53.796 52.037 0.168 0.000 0.652 44 A CB -0.693 18.516 19.000 0.348 0.000 0.808 44 A HN 0.582 nan 8.150 nan 0.000 0.449 45 N N 0.889 119.641 118.700 0.086 0.000 2.094 45 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 45 N C 1.511 177.048 175.510 0.045 0.000 1.023 45 N CA 2.154 55.238 53.050 0.057 0.000 0.857 45 N CB -0.138 38.376 38.487 0.046 0.000 1.013 45 N HN 0.444 nan 8.380 nan 0.000 0.426 46 S N -2.159 113.568 115.700 0.046 0.000 2.540 46 S HA 0.179 4.649 4.470 -0.001 0.000 0.218 46 S C 0.190 174.814 174.600 0.040 0.000 0.977 46 S CA -0.512 57.710 58.200 0.037 0.000 0.918 46 S CB 0.126 63.346 63.200 0.033 0.000 0.806 46 S HN 0.264 nan 8.310 nan 0.000 0.496 47 N N 1.580 120.311 118.700 0.052 0.000 2.727 47 N HA 0.380 5.120 4.740 -0.001 0.000 0.252 47 N C -2.715 172.833 175.510 0.062 0.000 1.283 47 N CA -2.054 51.029 53.050 0.055 0.000 0.782 47 N CB 1.449 39.973 38.487 0.062 0.000 1.199 47 N HN -0.145 nan 8.380 nan 0.000 0.520 48 P HA -0.088 nan 4.420 nan 0.000 0.216 48 P C 1.045 178.370 177.300 0.042 0.000 1.150 48 P CA 1.214 64.336 63.100 0.036 0.000 0.837 48 P CB 0.365 32.079 31.700 0.023 0.000 0.786 49 A N -0.463 122.384 122.820 0.046 0.000 1.877 49 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 49 A C 2.158 179.789 177.584 0.078 0.000 1.186 49 A CA 1.672 53.739 52.037 0.050 0.000 0.620 49 A CB -1.693 17.333 19.000 0.043 0.000 0.822 49 A HN 0.179 nan 8.150 nan 0.000 0.443 50 L N -0.106 121.177 121.223 0.100 0.000 2.042 50 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 50 L C 2.634 179.662 176.870 0.264 0.000 1.076 50 L CA 2.293 57.227 54.840 0.157 0.000 0.749 50 L CB -0.771 41.369 42.059 0.136 0.000 0.893 50 L HN 0.349 nan 8.230 nan 0.000 0.432 51 A N -0.703 122.236 122.820 0.199 0.000 2.024 51 A HA -0.064 4.256 4.320 -0.001 0.000 0.220 51 A C 2.260 179.803 177.584 -0.068 0.000 1.164 51 A CA 1.614 53.719 52.037 0.113 0.000 0.643 51 A CB -0.960 18.066 19.000 0.043 0.000 0.806 51 A HN 0.582 nan 8.150 nan 0.000 0.451 52 A N -1.076 121.750 122.820 0.009 0.000 2.275 52 A HA 0.241 4.561 4.320 -0.001 0.000 0.212 52 A C 0.918 178.513 177.584 0.018 0.000 1.201 52 A CA 0.017 52.040 52.037 -0.022 0.000 0.843 52 A CB -0.001 18.999 19.000 -0.001 0.000 0.873 52 A HN 0.444 nan 8.150 nan 0.000 0.492 53 K N 1.265 121.730 120.400 0.108 0.000 2.144 53 K HA 0.367 4.686 4.320 -0.001 0.000 0.270 53 K C 0.442 177.178 176.600 0.228 0.000 1.005 53 K CA -0.052 56.327 56.287 0.152 0.000 0.932 53 K CB 1.226 33.831 32.500 0.175 0.000 1.021 53 K HN 0.371 nan 8.250 nan 0.000 0.462 54 S N 0.683 116.485 115.700 0.170 0.000 2.600 54 S HA 0.027 4.497 4.470 -0.001 0.000 0.265 54 S C 1.395 176.151 174.600 0.259 0.000 1.325 54 S CA -0.827 57.499 58.200 0.211 0.000 1.002 54 S CB 1.076 64.352 63.200 0.126 0.000 0.921 54 S HN 0.331 nan 8.310 nan 0.000 0.554 55 V N 2.098 122.178 119.914 0.276 0.000 2.332 55 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 55 V C 2.605 178.733 176.094 0.057 0.000 1.055 55 V CA 2.466 64.855 62.300 0.148 0.000 1.038 55 V CB -1.293 30.639 31.823 0.181 0.000 0.651 55 V HN 0.915 nan 8.190 nan 0.000 0.450 56 E N -0.061 120.182 120.200 0.071 0.000 2.077 56 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 56 E C 2.184 178.768 176.600 -0.026 0.000 0.989 56 E CA 1.382 57.765 56.400 -0.028 0.000 0.800 56 E CB -0.221 29.482 29.700 0.005 0.000 0.746 56 E HN 0.667 nan 8.360 nan 0.000 0.452 57 E N 0.186 120.404 120.200 0.029 0.000 2.077 57 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 57 E C 2.031 178.654 176.600 0.038 0.000 0.989 57 E CA 0.883 57.303 56.400 0.033 0.000 0.800 57 E CB -0.115 29.618 29.700 0.055 0.000 0.746 57 E HN 0.266 nan 8.360 nan 0.000 0.452 58 I N 0.854 121.451 120.570 0.045 0.000 2.179 58 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 58 I C 2.263 178.417 176.117 0.062 0.000 1.088 58 I CA 1.078 62.401 61.300 0.039 0.000 1.357 58 I CB -0.260 37.732 38.000 -0.013 0.000 1.051 58 I HN 0.109 nan 8.210 nan 0.000 0.409 59 I N 0.435 121.003 120.570 -0.005 0.000 2.208 59 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 59 I C 2.610 178.830 176.117 0.173 0.000 1.097 59 I CA 1.554 62.878 61.300 0.041 0.000 1.363 59 I CB -0.418 37.473 38.000 -0.181 0.000 1.051 59 I HN 0.168 nan 8.210 nan 0.000 0.413 60 R N -0.127 120.400 120.500 0.046 0.000 2.153 60 R HA -0.055 4.285 4.340 -0.001 0.000 0.218 60 R C 2.089 178.406 176.300 0.028 0.000 1.072 60 R CA 1.795 57.905 56.100 0.016 0.000 0.990 60 R CB -0.217 30.070 30.300 -0.021 0.000 0.889 60 R HN 0.522 nan 8.270 nan 0.000 0.452 61 T N -2.976 111.609 114.554 0.052 0.000 2.964 61 T HA 0.175 4.525 4.350 -0.001 0.000 0.249 61 T C 0.650 175.378 174.700 0.047 0.000 1.000 61 T CA -0.338 61.784 62.100 0.036 0.000 0.992 61 T CB 0.511 69.399 68.868 0.033 0.000 1.087 61 T HN -0.080 nan 8.240 nan 0.000 0.489 62 E N 1.349 121.607 120.200 0.097 0.000 2.250 62 E HA 0.544 4.893 4.350 -0.001 0.000 0.265 62 E C -0.588 176.075 176.600 0.104 0.000 1.033 62 E CA -0.693 55.770 56.400 0.104 0.000 0.888 62 E CB 1.203 30.977 29.700 0.123 0.000 1.151 62 E HN 0.142 nan 8.360 nan 0.000 0.412 63 K N -0.139 120.302 120.400 0.068 0.000 2.400 63 K HA 0.579 4.898 4.320 -0.001 0.000 0.246 63 K C 0.296 176.946 176.600 0.084 0.000 0.995 63 K CA -0.360 55.931 56.287 0.007 0.000 0.840 63 K CB 1.712 34.184 32.500 -0.046 0.000 1.293 63 K HN 0.784 nan 8.250 nan 0.000 0.445 64 G N 1.282 110.125 108.800 0.072 0.000 2.562 64 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.250 64 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.250 64 G C -1.930 173.072 174.900 0.169 0.000 1.269 64 G CA -0.133 45.030 45.100 0.105 0.000 0.919 64 G HN 0.410 nan 8.290 nan 0.000 0.574 65 P HA -0.021 nan 4.420 nan 0.000 0.216 65 P C 2.154 179.519 177.300 0.108 0.000 1.150 65 P CA 1.772 64.947 63.100 0.125 0.000 0.837 65 P CB -0.004 31.753 31.700 0.095 0.000 0.786 66 I N -1.613 119.012 120.570 0.091 0.000 2.315 66 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 66 I C 2.228 178.365 176.117 0.033 0.000 1.117 66 I CA 1.174 62.500 61.300 0.043 0.000 1.404 66 I CB -1.707 36.312 38.000 0.032 0.000 1.071 66 I HN -0.052 nan 8.210 nan 0.000 0.419 67 F N 2.898 122.838 119.950 -0.017 0.000 2.065 67 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 67 F C 2.333 178.116 175.800 -0.027 0.000 1.112 67 F CA 1.871 59.856 58.000 -0.025 0.000 1.212 67 F CB -0.473 38.520 39.000 -0.011 0.000 0.975 67 F HN 0.104 nan 8.300 nan 0.000 0.476 68 N N 1.009 119.738 118.700 0.048 0.000 2.104 68 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 68 N C 2.012 177.376 175.510 -0.244 0.000 1.024 68 N CA 1.863 54.881 53.050 -0.052 0.000 0.853 68 N CB -0.701 37.882 38.487 0.159 0.000 1.008 68 N HN 0.390 nan 8.380 nan 0.000 0.424 69 L N 0.501 121.631 121.223 -0.156 0.000 1.994 69 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 69 L C 2.476 179.198 176.870 -0.247 0.000 1.071 69 L CA 1.363 56.111 54.840 -0.153 0.000 0.745 69 L CB -0.603 41.431 42.059 -0.042 0.000 0.892 69 L HN 0.113 nan 8.230 nan 0.000 0.431 70 A N -0.034 122.615 122.820 -0.285 0.000 1.877 70 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 70 A C 2.519 179.928 177.584 -0.292 0.000 1.186 70 A CA 1.813 53.685 52.037 -0.274 0.000 0.620 70 A CB -0.811 18.031 19.000 -0.263 0.000 0.822 70 A HN 0.417 nan 8.150 nan 0.000 0.443 71 A N -1.226 121.261 122.820 -0.554 0.000 1.908 71 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 71 A C 2.119 179.524 177.584 -0.299 0.000 1.181 71 A CA 1.723 53.441 52.037 -0.531 0.000 0.627 71 A CB -0.503 17.920 19.000 -0.961 0.000 0.818 71 A HN 0.490 nan 8.150 nan 0.000 0.445 72 Q N -0.385 119.196 119.800 -0.365 0.000 2.124 72 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 72 Q C 2.113 178.080 176.000 -0.055 0.000 0.977 72 Q CA 1.246 56.848 55.803 -0.335 0.000 0.850 72 Q CB -0.431 27.657 28.738 -1.083 0.000 0.901 72 Q HN 0.789 nan 8.270 nan 0.000 0.429 73 I N -0.075 120.476 120.570 -0.032 0.000 2.142 73 I HA -0.287 3.882 4.170 -0.001 0.000 0.240 73 I C 2.200 178.455 176.117 0.231 0.000 1.078 73 I CA 1.213 62.645 61.300 0.220 0.000 1.343 73 I CB -0.364 37.733 38.000 0.163 0.000 1.046 73 I HN 0.083 nan 8.210 nan 0.000 0.405 74 F N 2.184 122.136 119.950 0.003 0.000 2.095 74 F HA -0.290 4.236 4.527 -0.000 0.000 0.298 74 F C 2.361 178.152 175.800 -0.015 0.000 1.104 74 F CA 1.879 59.888 58.000 0.016 0.000 1.232 74 F CB -0.377 38.583 39.000 -0.067 0.000 0.987 74 F HN 0.084 nan 8.300 nan 0.000 0.475 75 N N -0.145 118.537 118.700 -0.029 0.000 2.104 75 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 75 N C 1.613 176.786 175.510 -0.562 0.000 1.024 75 N CA 1.945 54.707 53.050 -0.480 0.000 0.853 75 N CB -0.842 36.839 38.487 -1.345 0.000 1.008 75 N HN 0.471 nan 8.380 nan 0.000 0.424 76 H N 0.303 119.145 119.070 -0.380 0.000 2.395 76 H HA 0.116 4.672 4.556 -0.001 0.000 0.299 76 H C 1.630 176.714 175.328 -0.407 0.000 1.070 76 H CA 0.977 56.724 56.048 -0.500 0.000 1.356 76 H CB -0.006 29.131 29.762 -1.042 0.000 1.401 76 H HN 0.193 nan 8.280 nan 0.000 0.524 77 N N 0.132 118.837 118.700 0.009 0.000 2.104 77 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 77 N C 1.640 177.163 175.510 0.022 0.000 1.024 77 N CA 0.979 54.145 53.050 0.194 0.000 0.853 77 N CB -0.554 38.018 38.487 0.143 0.000 1.008 77 N HN 0.244 nan 8.380 nan 0.000 0.424 78 F N 0.515 120.294 119.950 -0.285 0.000 2.186 78 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 78 F C 2.307 178.028 175.800 -0.131 0.000 1.090 78 F CA 0.740 58.605 58.000 -0.224 0.000 1.307 78 F CB -0.463 38.409 39.000 -0.214 0.000 1.019 78 F HN 0.023 nan 8.300 nan 0.000 0.489 79 Y N -0.589 119.596 120.300 -0.192 0.000 2.097 79 Y HA -0.281 4.269 4.550 -0.001 0.000 0.282 79 Y C 1.968 177.768 175.900 -0.166 0.000 1.152 79 Y CA 1.858 59.812 58.100 -0.243 0.000 1.136 79 Y CB -1.182 37.052 38.460 -0.377 0.000 0.975 79 Y HN 0.142 nan 8.280 nan 0.000 0.498 80 W N 0.745 121.986 121.300 -0.099 0.000 2.358 80 W HA -0.159 4.501 4.660 0.000 0.000 0.303 80 W C 2.288 178.730 176.519 -0.128 0.000 1.208 80 W CA 0.874 58.148 57.345 -0.119 0.000 1.274 80 W CB -0.263 29.088 29.460 -0.182 0.000 1.138 80 W HN -0.002 nan 8.180 nan 0.000 0.515 81 E N 0.092 120.205 120.200 -0.146 0.000 2.268 81 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 81 E C 1.874 178.077 176.600 -0.662 0.000 0.995 81 E CA 0.926 57.048 56.400 -0.463 0.000 0.836 81 E CB -0.390 28.839 29.700 -0.784 0.000 0.763 81 E HN 0.154 nan 8.360 nan 0.000 0.491 82 S N 0.032 115.417 115.700 -0.525 0.000 2.607 82 S HA 0.092 4.562 4.470 -0.001 0.000 0.224 82 S C 0.849 175.305 174.600 -0.239 0.000 0.969 82 S CA 0.410 58.429 58.200 -0.301 0.000 0.927 82 S CB 0.123 63.288 63.200 -0.058 0.000 0.772 82 S HN 0.158 nan 8.310 nan 0.000 0.533 83 M N 0.237 119.746 119.600 -0.151 0.000 2.591 83 M HA 0.492 4.972 4.480 -0.001 0.000 0.306 83 M C -0.627 175.596 176.300 -0.128 0.000 1.190 83 M CA -0.386 54.786 55.300 -0.214 0.000 0.889 83 M CB 2.413 34.896 32.600 -0.195 0.000 1.728 83 M HN -0.023 nan 8.290 nan 0.000 0.458 84 S N 0.824 116.308 115.700 -0.361 0.000 2.542 84 S HA 0.503 4.972 4.470 -0.001 0.000 0.276 84 S C -2.477 171.887 174.600 -0.394 0.000 1.148 84 S CA -1.034 56.967 58.200 -0.331 0.000 0.886 84 S CB 1.774 64.914 63.200 -0.101 0.000 1.109 84 S HN 0.515 nan 8.310 nan 0.000 0.458 85 P HA 0.023 nan 4.420 nan 0.000 0.228 85 P C 0.222 177.438 177.300 -0.139 0.000 1.151 85 P CA 0.844 63.796 63.100 -0.247 0.000 0.770 85 P CB -0.099 31.501 31.700 -0.166 0.000 0.786 86 N N -0.474 118.162 118.700 -0.107 0.000 2.238 86 N HA 0.107 4.847 4.740 -0.001 0.000 0.222 86 N C 1.112 176.586 175.510 -0.059 0.000 1.133 86 N CA 0.110 53.126 53.050 -0.058 0.000 0.854 86 N CB 0.773 39.248 38.487 -0.020 0.000 1.041 86 N HN 0.126 nan 8.380 nan 0.000 0.510 87 G N -0.461 108.267 108.800 -0.120 0.000 2.509 87 G HA2 0.573 4.532 3.960 -0.001 0.000 0.269 87 G HA3 0.573 4.532 3.960 -0.001 0.000 0.269 87 G C 0.443 175.288 174.900 -0.091 0.000 1.416 87 G CA 0.251 45.264 45.100 -0.146 0.000 1.052 87 G HN 0.297 nan 8.290 nan 0.000 0.542 88 G N -2.720 106.018 108.800 -0.103 0.000 2.685 88 G HA2 0.492 4.451 3.960 -0.001 0.000 0.387 88 G HA3 0.492 4.451 3.960 -0.001 0.000 0.387 88 G C 0.870 175.912 174.900 0.237 0.000 1.324 88 G CA 0.409 45.540 45.100 0.053 0.000 0.878 88 G HN 2.747 nan 8.290 nan 0.000 0.527 89 G N -0.835 108.084 108.800 0.199 0.000 2.575 89 G HA2 0.082 4.042 3.960 -0.001 0.000 0.267 89 G HA3 0.082 4.042 3.960 -0.001 0.000 0.267 89 G C 0.004 174.946 174.900 0.069 0.000 1.264 89 G CA 1.032 46.191 45.100 0.099 0.000 0.935 89 G HN 1.497 nan 8.290 nan 0.000 0.568 90 E N 1.349 121.339 120.200 -0.351 0.000 2.235 90 E HA 0.532 4.881 4.350 -0.001 0.000 0.265 90 E C -2.089 173.879 176.600 -1.055 0.000 0.940 90 E CA -1.555 54.237 56.400 -1.014 0.000 0.819 90 E CB 2.225 31.287 29.700 -1.063 0.000 1.206 90 E HN 0.450 nan 8.360 nan 0.000 0.409 91 P HA 0.055 nan 4.420 nan 0.000 0.277 91 P C -0.677 176.326 177.300 -0.495 0.000 1.271 91 P CA -0.311 62.221 63.100 -0.947 0.000 0.795 91 P CB 0.936 32.047 31.700 -0.981 0.000 1.101 92 S N -2.355 113.183 115.700 -0.271 0.000 2.745 92 S HA 0.743 5.212 4.470 -0.001 0.000 0.306 92 S C 0.612 175.142 174.600 -0.116 0.000 1.137 92 S CA 0.107 58.202 58.200 -0.175 0.000 0.900 92 S CB 0.834 63.968 63.200 -0.110 0.000 1.176 92 S HN 0.903 nan 8.310 nan 0.000 0.520 93 G N 1.643 110.397 108.800 -0.076 0.000 2.596 93 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.295 93 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.295 93 G C 0.545 175.427 174.900 -0.030 0.000 1.240 93 G CA 0.667 45.747 45.100 -0.033 0.000 0.985 93 G HN 0.860 nan 8.290 nan 0.000 0.555 94 K N -0.468 119.948 120.400 0.026 0.000 2.097 94 K HA 0.084 4.404 4.320 -0.001 0.000 0.205 94 K C 2.643 179.207 176.600 -0.060 0.000 1.050 94 K CA 1.428 57.766 56.287 0.086 0.000 0.938 94 K CB -0.198 32.449 32.500 0.245 0.000 0.718 94 K HN 0.279 nan 8.250 nan 0.000 0.442 95 L N 0.975 122.091 121.223 -0.179 0.000 2.156 95 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 95 L C 2.125 178.770 176.870 -0.375 0.000 1.095 95 L CA 1.408 55.948 54.840 -0.500 0.000 0.770 95 L CB -0.466 41.399 42.059 -0.324 0.000 0.914 95 L HN 0.079 nan 8.230 nan 0.000 0.439 96 A N -0.912 121.750 122.820 -0.264 0.000 1.930 96 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 96 A C 2.123 179.619 177.584 -0.147 0.000 1.175 96 A CA 1.441 53.335 52.037 -0.238 0.000 0.627 96 A CB -0.452 18.402 19.000 -0.242 0.000 0.815 96 A HN 0.468 nan 8.150 nan 0.000 0.443 97 E N 0.098 120.229 120.200 -0.116 0.000 2.072 97 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 97 E C 2.304 178.869 176.600 -0.059 0.000 0.985 97 E CA 1.278 57.642 56.400 -0.059 0.000 0.801 97 E CB -0.664 29.023 29.700 -0.022 0.000 0.750 97 E HN 0.566 nan 8.360 nan 0.000 0.452 98 A N 1.078 123.819 122.820 -0.132 0.000 1.930 98 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 98 A C 2.341 179.864 177.584 -0.101 0.000 1.175 98 A CA 0.824 52.778 52.037 -0.137 0.000 0.627 98 A CB -0.568 18.196 19.000 -0.392 0.000 0.815 98 A HN 0.157 nan 8.150 nan 0.000 0.443 99 I N -0.860 119.641 120.570 -0.114 0.000 2.127 99 I HA -0.302 3.868 4.170 -0.001 0.000 0.241 99 I C 2.808 179.035 176.117 0.183 0.000 1.075 99 I CA 1.542 62.882 61.300 0.066 0.000 1.334 99 I CB -0.381 37.571 38.000 -0.080 0.000 1.040 99 I HN 0.310 nan 8.210 nan 0.000 0.405 100 R N 0.586 121.136 120.500 0.084 0.000 2.091 100 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 100 R C 2.314 178.653 176.300 0.064 0.000 1.136 100 R CA 1.686 57.840 56.100 0.090 0.000 0.959 100 R CB -0.460 29.867 30.300 0.044 0.000 0.856 100 R HN 0.394 nan 8.270 nan 0.000 0.437 101 A N -0.465 122.368 122.820 0.023 0.000 2.119 101 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 101 A C 1.966 179.525 177.584 -0.043 0.000 1.153 101 A CA 1.256 53.294 52.037 0.001 0.000 0.692 101 A CB 0.047 19.050 19.000 0.006 0.000 0.799 101 A HN 0.186 nan 8.150 nan 0.000 0.458 102 S N -2.030 113.612 115.700 -0.097 0.000 2.502 102 S HA 0.239 4.709 4.470 -0.001 0.000 0.228 102 S C 0.892 175.202 174.600 -0.484 0.000 1.061 102 S CA 0.405 58.404 58.200 -0.334 0.000 0.935 102 S CB -0.125 62.774 63.200 -0.503 0.000 0.809 102 S HN 0.562 nan 8.310 nan 0.000 0.510 103 F N 0.303 120.296 119.950 0.072 0.000 2.746 103 F HA 0.400 4.927 4.527 -0.000 0.000 0.313 103 F C 1.859 177.704 175.800 0.075 0.000 1.095 103 F CA 0.342 58.403 58.000 0.101 0.000 1.224 103 F CB 0.442 39.541 39.000 0.166 0.000 1.060 103 F HN 0.301 nan 8.300 nan 0.000 0.584 104 G N 0.454 109.371 108.800 0.194 0.000 2.358 104 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.224 104 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.224 104 G C 0.299 175.275 174.900 0.126 0.000 1.073 104 G CA 0.183 45.360 45.100 0.128 0.000 0.635 104 G HN 0.789 nan 8.290 nan 0.000 0.509 105 S N -1.511 114.292 115.700 0.172 0.000 2.595 105 S HA 0.611 5.080 4.470 -0.001 0.000 0.270 105 S C 0.252 174.960 174.600 0.179 0.000 1.145 105 S CA 0.349 58.636 58.200 0.144 0.000 0.825 105 S CB 0.964 64.223 63.200 0.098 0.000 1.107 105 S HN 1.257 nan 8.310 nan 0.000 0.461 106 F N 1.999 121.968 119.950 0.032 0.000 2.102 106 F HA 0.106 4.633 4.527 -0.001 0.000 0.298 106 F C 2.540 178.352 175.800 0.021 0.000 1.105 106 F CA 2.296 60.315 58.000 0.032 0.000 1.239 106 F CB -0.874 38.084 39.000 -0.070 0.000 0.991 106 F HN 0.865 nan 8.300 nan 0.000 0.474 107 A N 0.062 122.875 122.820 -0.011 0.000 1.917 107 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 107 A C 2.168 179.623 177.584 -0.215 0.000 1.182 107 A CA 2.203 54.154 52.037 -0.144 0.000 0.633 107 A CB -0.880 18.103 19.000 -0.029 0.000 0.819 107 A HN 0.410 nan 8.150 nan 0.000 0.448 108 K N -0.944 119.403 120.400 -0.087 0.000 2.026 108 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 108 K C 1.639 178.155 176.600 -0.141 0.000 1.048 108 K CA 1.714 57.976 56.287 -0.041 0.000 0.929 108 K CB -0.588 31.971 32.500 0.098 0.000 0.713 108 K HN 0.442 nan 8.250 nan 0.000 0.439 109 F N 1.508 121.228 119.950 -0.383 0.000 2.095 109 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 109 F C 1.939 177.450 175.800 -0.482 0.000 1.104 109 F CA 1.987 59.527 58.000 -0.766 0.000 1.232 109 F CB -0.407 37.992 39.000 -1.002 0.000 0.987 109 F HN -0.007 nan 8.300 nan 0.000 0.475 110 K N 0.327 120.045 120.400 -1.137 0.000 2.057 110 K HA -0.262 4.057 4.320 -0.001 0.000 0.207 110 K C 2.310 178.587 176.600 -0.539 0.000 1.049 110 K CA 1.780 57.354 56.287 -1.189 0.000 0.931 110 K CB -0.418 31.267 32.500 -1.358 0.000 0.714 110 K HN 0.571 nan 8.250 nan 0.000 0.440 111 E N 0.647 120.618 120.200 -0.382 0.000 2.051 111 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 111 E C 1.960 178.502 176.600 -0.098 0.000 0.991 111 E CA 1.572 57.865 56.400 -0.178 0.000 0.799 111 E CB -0.023 29.600 29.700 -0.128 0.000 0.748 111 E HN 0.411 nan 8.360 nan 0.000 0.449 112 E N -0.532 119.597 120.200 -0.117 0.000 2.077 112 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 112 E C 1.922 178.523 176.600 0.002 0.000 0.989 112 E CA 1.136 57.522 56.400 -0.022 0.000 0.800 112 E CB -0.298 29.436 29.700 0.055 0.000 0.746 112 E HN 0.340 nan 8.360 nan 0.000 0.452 113 F N 1.156 120.972 119.950 -0.223 0.000 2.146 113 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 113 F C 2.256 178.059 175.800 0.005 0.000 1.096 113 F CA 1.813 59.750 58.000 -0.105 0.000 1.275 113 F CB -0.467 38.392 39.000 -0.235 0.000 1.008 113 F HN -0.017 nan 8.300 nan 0.000 0.480 114 T N 0.341 115.088 114.554 0.323 0.000 2.684 114 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 114 T C 1.685 176.402 174.700 0.028 0.000 1.036 114 T CA 2.002 64.252 62.100 0.250 0.000 1.148 114 T CB -0.631 68.406 68.868 0.282 0.000 0.863 114 T HN 0.400 nan 8.240 nan 0.000 0.436 115 N N 0.865 119.567 118.700 0.003 0.000 2.120 115 N HA -0.054 4.686 4.740 -0.001 0.000 0.188 115 N C 2.222 177.702 175.510 -0.050 0.000 1.024 115 N CA 0.897 53.936 53.050 -0.019 0.000 0.852 115 N CB -0.186 38.297 38.487 -0.007 0.000 1.003 115 N HN 0.361 nan 8.380 nan 0.000 0.424 116 A N 1.242 124.005 122.820 -0.096 0.000 1.877 116 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 116 A C 2.333 179.811 177.584 -0.177 0.000 1.186 116 A CA 1.721 53.681 52.037 -0.128 0.000 0.620 116 A CB -0.888 18.001 19.000 -0.184 0.000 0.822 116 A HN 0.347 nan 8.150 nan 0.000 0.443 117 A N -0.804 121.817 122.820 -0.332 0.000 1.898 117 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 117 A C 2.214 179.701 177.584 -0.162 0.000 1.181 117 A CA 1.843 53.678 52.037 -0.336 0.000 0.620 117 A CB -0.803 17.915 19.000 -0.470 0.000 0.819 117 A HN 0.397 nan 8.150 nan 0.000 0.442 118 V N -0.514 119.333 119.914 -0.111 0.000 2.488 118 V HA -0.049 4.070 4.120 -0.001 0.000 0.246 118 V C 2.638 178.717 176.094 -0.025 0.000 1.046 118 V CA 1.653 63.912 62.300 -0.069 0.000 1.053 118 V CB -0.912 30.882 31.823 -0.048 0.000 0.679 118 V HN 0.603 nan 8.190 nan 0.000 0.458 119 G N -1.533 107.258 108.800 -0.014 0.000 2.572 119 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 119 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 119 G C 0.571 175.492 174.900 0.035 0.000 1.133 119 G CA -0.062 45.044 45.100 0.010 0.000 0.791 119 G HN 0.599 nan 8.290 nan 0.000 0.538 120 H N -0.285 118.764 119.070 -0.034 0.000 3.046 120 H HA 0.246 4.802 4.556 -0.001 0.000 0.303 120 H C -0.845 174.510 175.328 0.044 0.000 1.002 120 H CA -0.513 55.530 56.048 -0.009 0.000 1.460 120 H CB 0.053 29.782 29.762 -0.056 0.000 1.493 120 H HN 0.018 nan 8.280 nan 0.000 0.559 121 F N 5.778 125.450 119.950 -0.463 0.000 2.410 121 F HA 0.428 4.955 4.527 -0.000 0.000 0.349 121 F C 0.935 176.652 175.800 -0.138 0.000 1.117 121 F CA 0.945 58.801 58.000 -0.241 0.000 1.104 121 F CB 0.211 39.073 39.000 -0.230 0.000 1.122 121 F HN 0.922 nan 8.300 nan 0.000 0.483 122 G N 3.298 111.712 108.800 -0.644 0.000 2.553 122 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.242 122 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.242 122 G C -0.782 173.942 174.900 -0.292 0.000 1.277 122 G CA -0.419 44.430 45.100 -0.420 0.000 0.910 122 G HN 0.842 nan 8.290 nan 0.000 0.576 123 S N 0.777 116.135 115.700 -0.570 0.000 2.513 123 S HA 0.719 5.189 4.470 -0.001 0.000 0.276 123 S C 0.772 174.955 174.600 -0.694 0.000 1.254 123 S CA 0.772 58.338 58.200 -1.056 0.000 1.053 123 S CB 1.045 62.992 63.200 -2.089 0.000 0.958 123 S HN 2.016 nan 8.310 nan 0.000 0.491 124 G N 1.518 109.962 108.800 -0.592 0.000 2.428 124 G HA2 0.556 4.516 3.960 -0.001 0.000 0.305 124 G HA3 0.556 4.516 3.960 -0.001 0.000 0.305 124 G C -2.536 171.962 174.900 -0.671 0.000 1.260 124 G CA -0.818 44.018 45.100 -0.439 0.000 0.853 124 G HN 0.574 nan 8.290 nan 0.000 0.480 125 W N -0.115 120.956 121.300 -0.383 0.000 3.129 125 W HA 0.713 5.372 4.660 -0.001 0.000 0.333 125 W C 0.003 176.263 176.519 -0.431 0.000 1.141 125 W CA -0.513 56.606 57.345 -0.377 0.000 1.224 125 W CB 2.415 31.743 29.460 -0.220 0.000 1.393 125 W HN 0.813 nan 8.180 nan 0.000 0.499 126 A N 2.357 124.962 122.820 -0.359 0.000 2.292 126 A HA 0.843 5.163 4.320 -0.001 0.000 0.319 126 A C -1.716 175.727 177.584 -0.235 0.000 1.206 126 A CA -0.426 51.369 52.037 -0.403 0.000 0.835 126 A CB 0.423 18.872 19.000 -0.917 0.000 1.164 126 A HN 0.650 nan 8.150 nan 0.000 0.505 127 W N 1.379 122.824 121.300 0.241 0.000 2.761 127 W HA 0.573 5.233 4.660 -0.000 0.000 0.340 127 W C -0.556 176.397 176.519 0.723 0.000 1.072 127 W CA -0.674 56.991 57.345 0.534 0.000 1.215 127 W CB 1.733 31.485 29.460 0.487 0.000 1.420 127 W HN 0.519 nan 8.180 nan 0.000 0.519 128 L N 4.764 126.577 121.223 0.983 0.000 2.275 128 L HA 0.733 5.073 4.340 -0.001 0.000 0.288 128 L C -0.324 176.934 176.870 0.648 0.000 1.046 128 L CA -0.771 54.544 54.840 0.793 0.000 0.805 128 L CB 0.413 42.861 42.059 0.648 0.000 1.193 128 L HN 0.312 nan 8.230 nan 0.000 0.426 129 V N 2.472 122.687 119.914 0.501 0.000 3.001 129 V HA 0.656 4.776 4.120 -0.001 0.000 0.314 129 V C -0.842 175.397 176.094 0.242 0.000 1.099 129 V CA -0.812 61.665 62.300 0.295 0.000 0.989 129 V CB 1.704 33.563 31.823 0.059 0.000 1.040 129 V HN 0.905 nan 8.190 nan 0.000 0.434 130 Q N 1.421 121.325 119.800 0.174 0.000 2.312 130 Q HA 0.328 4.668 4.340 -0.001 0.000 0.263 130 Q C -1.062 174.962 176.000 0.040 0.000 0.995 130 Q CA -0.603 55.290 55.803 0.150 0.000 0.853 130 Q CB 1.837 30.707 28.738 0.220 0.000 1.300 130 Q HN 0.960 nan 8.270 nan 0.000 0.448 131 D N 2.602 123.015 120.400 0.023 0.000 2.339 131 D HA -0.007 4.633 4.640 -0.001 0.000 0.256 131 D C 0.832 177.124 176.300 -0.013 0.000 1.214 131 D CA 0.160 54.148 54.000 -0.021 0.000 0.877 131 D CB 1.437 42.225 40.800 -0.019 0.000 1.111 131 D HN 0.756 nan 8.370 nan 0.000 0.478 132 T N 0.277 114.811 114.554 -0.033 0.000 3.072 132 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 132 T C 1.454 176.134 174.700 -0.033 0.000 1.127 132 T CA 0.965 63.044 62.100 -0.035 0.000 1.107 132 T CB 0.008 68.848 68.868 -0.046 0.000 0.910 132 T HN 0.303 nan 8.240 nan 0.000 0.513 133 T N 2.391 116.928 114.554 -0.029 0.000 2.781 133 T HA -0.036 4.314 4.350 -0.001 0.000 0.252 133 T C 2.414 177.105 174.700 -0.016 0.000 1.039 133 T CA 1.638 63.723 62.100 -0.024 0.000 1.147 133 T CB -0.838 68.016 68.868 -0.024 0.000 0.865 133 T HN 0.695 nan 8.240 nan 0.000 0.423 134 T N -0.411 114.136 114.554 -0.011 0.000 3.043 134 T HA 0.074 4.424 4.350 -0.001 0.000 0.263 134 T C 0.993 175.696 174.700 0.006 0.000 1.094 134 T CA 0.557 62.654 62.100 -0.004 0.000 1.127 134 T CB -0.192 68.673 68.868 -0.005 0.000 0.905 134 T HN 0.246 nan 8.240 nan 0.000 0.490 135 K N -0.327 120.080 120.400 0.012 0.000 3.553 135 K HA -0.119 4.201 4.320 -0.001 0.000 0.303 135 K C -0.058 176.592 176.600 0.084 0.000 1.327 135 K CA 0.796 57.107 56.287 0.040 0.000 0.983 135 K CB -1.895 30.623 32.500 0.030 0.000 1.275 135 K HN 0.519 nan 8.250 nan 0.000 0.453 136 K N 1.146 121.571 120.400 0.042 0.000 2.326 136 K HA 0.299 4.619 4.320 -0.001 0.000 0.275 136 K C 0.593 177.217 176.600 0.040 0.000 1.018 136 K CA -0.215 56.081 56.287 0.014 0.000 0.962 136 K CB 0.449 32.930 32.500 -0.032 0.000 0.953 136 K HN 0.039 nan 8.250 nan 0.000 0.475 137 L N 3.430 124.655 121.223 0.003 0.000 2.350 137 L HA 0.335 4.675 4.340 -0.001 0.000 0.275 137 L C 0.062 176.947 176.870 0.024 0.000 1.099 137 L CA -0.197 54.695 54.840 0.087 0.000 0.808 137 L CB 0.795 42.954 42.059 0.166 0.000 1.149 137 L HN 0.475 nan 8.230 nan 0.000 0.442 138 K N 1.539 122.114 120.400 0.292 0.000 2.477 138 K HA 0.555 4.874 4.320 -0.001 0.000 0.255 138 K C -1.425 175.584 176.600 0.682 0.000 0.952 138 K CA -0.925 55.614 56.287 0.420 0.000 0.826 138 K CB 2.754 35.419 32.500 0.275 0.000 1.331 138 K HN 0.148 nan 8.250 nan 0.000 0.437 139 V N 2.489 122.850 119.914 0.746 0.000 2.530 139 V HA 0.358 4.478 4.120 -0.001 0.000 0.282 139 V C -0.797 175.627 176.094 0.550 0.000 1.048 139 V CA -0.125 62.565 62.300 0.649 0.000 0.997 139 V CB 0.221 32.352 31.823 0.513 0.000 0.987 139 V HN 0.614 nan 8.190 nan 0.000 0.477 140 F N 4.210 124.378 119.950 0.363 0.000 2.574 140 F HA 0.535 5.061 4.527 -0.001 0.000 0.313 140 F C -0.341 175.672 175.800 0.354 0.000 1.130 140 F CA -0.469 57.705 58.000 0.290 0.000 0.936 140 F CB 1.869 41.011 39.000 0.236 0.000 1.219 140 F HN 0.465 nan 8.300 nan 0.000 0.445 141 Q N 3.027 122.655 119.800 -0.287 0.000 2.266 141 Q HA 0.613 4.952 4.340 -0.001 0.000 0.261 141 Q C -0.770 175.074 176.000 -0.261 0.000 0.985 141 Q CA -1.013 54.737 55.803 -0.089 0.000 0.873 141 Q CB 2.362 31.114 28.738 0.024 0.000 1.306 141 Q HN 0.745 nan 8.270 nan 0.000 0.447 142 T N -2.042 112.616 114.554 0.172 0.000 2.908 142 T HA 0.462 4.811 4.350 -0.001 0.000 0.290 142 T C -1.060 173.852 174.700 0.354 0.000 1.034 142 T CA -0.787 61.460 62.100 0.244 0.000 1.010 142 T CB 1.548 70.652 68.868 0.394 0.000 1.068 142 T HN 0.552 nan 8.240 nan 0.000 0.481 143 H N 0.755 119.990 119.070 0.275 0.000 2.472 143 H HA 0.479 5.035 4.556 -0.000 0.000 0.338 143 H C 0.429 175.952 175.328 0.325 0.000 1.133 143 H CA 0.384 56.619 56.048 0.312 0.000 1.216 143 H CB 0.702 30.613 29.762 0.249 0.000 1.497 143 H HN 0.923 nan 8.280 nan 0.000 0.500 144 D N 2.154 122.504 120.400 -0.083 0.000 3.996 144 D HA -0.297 4.343 4.640 -0.001 0.000 0.140 144 D C 0.651 177.390 176.300 0.732 0.000 0.829 144 D CA 2.192 56.270 54.000 0.131 0.000 1.111 144 D CB -1.242 39.579 40.800 0.036 0.000 0.516 144 D HN 0.607 nan 8.370 nan 0.000 0.517 145 A N 1.663 124.820 122.820 0.561 0.000 2.345 145 A HA 0.503 4.823 4.320 -0.001 0.000 0.225 145 A C 1.189 178.985 177.584 0.354 0.000 1.243 145 A CA 1.052 53.351 52.037 0.437 0.000 0.875 145 A CB -0.276 18.864 19.000 0.233 0.000 0.929 145 A HN 0.573 nan 8.150 nan 0.000 0.502 146 G N -0.864 108.191 108.800 0.425 0.000 2.464 146 G HA2 0.249 4.209 3.960 -0.001 0.000 0.231 146 G HA3 0.249 4.209 3.960 -0.001 0.000 0.231 146 G C -0.162 174.873 174.900 0.224 0.000 1.267 146 G CA 0.740 46.058 45.100 0.363 0.000 0.863 146 G HN 0.697 nan 8.290 nan 0.000 0.559 147 C N 4.477 123.863 119.300 0.144 0.000 2.608 147 C HA 0.609 5.069 4.460 -0.001 0.000 0.325 147 C C -1.429 173.409 174.990 -0.253 0.000 1.147 147 C CA -1.543 57.390 59.018 -0.142 0.000 1.359 147 C CB 1.718 29.343 27.740 -0.191 0.000 1.912 147 C HN 0.577 nan 8.230 nan 0.000 0.466 148 P HA -0.098 nan 4.420 nan 0.000 0.220 148 P C 1.380 178.432 177.300 -0.413 0.000 1.144 148 P CA 1.375 64.160 63.100 -0.525 0.000 0.800 148 P CB 0.025 31.227 31.700 -0.829 0.000 0.772 149 L N -0.887 120.075 121.223 -0.435 0.000 2.362 149 L HA -0.096 4.243 4.340 -0.001 0.000 0.219 149 L C 2.224 178.967 176.870 -0.211 0.000 1.134 149 L CA 1.824 56.446 54.840 -0.364 0.000 0.807 149 L CB -1.397 40.351 42.059 -0.519 0.000 0.927 149 L HN 0.161 nan 8.230 nan 0.000 0.447 150 T N -3.685 110.786 114.554 -0.138 0.000 3.072 150 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 150 T C 0.713 175.360 174.700 -0.089 0.000 1.127 150 T CA 0.227 62.283 62.100 -0.074 0.000 1.107 150 T CB -0.118 68.729 68.868 -0.034 0.000 0.910 150 T HN 0.153 nan 8.240 nan 0.000 0.513 151 E N 0.928 121.051 120.200 -0.128 0.000 2.175 151 E HA 0.602 4.952 4.350 -0.001 0.000 0.278 151 E C 1.294 177.812 176.600 -0.137 0.000 0.969 151 E CA -0.035 56.289 56.400 -0.126 0.000 0.796 151 E CB 1.568 31.166 29.700 -0.170 0.000 1.104 151 E HN 0.203 nan 8.360 nan 0.000 0.395 152 A N 4.176 126.936 122.820 -0.100 0.000 1.920 152 A HA -0.302 4.017 4.320 -0.001 0.000 0.229 152 A C 1.135 178.658 177.584 -0.101 0.000 1.516 152 A CA 2.918 54.904 52.037 -0.086 0.000 0.714 152 A CB -0.386 18.574 19.000 -0.065 0.000 0.845 152 A HN 0.742 nan 8.150 nan 0.000 0.493 153 D N -3.779 116.549 120.400 -0.119 0.000 2.480 153 D HA 0.239 4.878 4.640 -0.001 0.000 0.276 153 D C -0.170 176.055 176.300 -0.125 0.000 1.294 153 D CA -0.250 53.692 54.000 -0.098 0.000 0.829 153 D CB -0.764 39.989 40.800 -0.078 0.000 1.242 153 D HN 0.398 nan 8.370 nan 0.000 0.513 154 L N 1.015 122.129 121.223 -0.180 0.000 2.305 154 L HA 0.452 4.792 4.340 -0.001 0.000 0.284 154 L C -0.213 176.540 176.870 -0.195 0.000 1.013 154 L CA -0.775 53.926 54.840 -0.231 0.000 0.819 154 L CB 2.291 44.095 42.059 -0.425 0.000 1.227 154 L HN -0.153 nan 8.230 nan 0.000 0.417 155 K N 6.175 126.508 120.400 -0.111 0.000 2.293 155 K HA 0.454 4.773 4.320 -0.001 0.000 0.267 155 K C -2.465 174.140 176.600 0.008 0.000 1.010 155 K CA -1.701 54.555 56.287 -0.051 0.000 0.875 155 K CB 1.652 34.159 32.500 0.012 0.000 1.106 155 K HN 0.178 nan 8.250 nan 0.000 0.450 156 P HA 0.012 nan 4.420 nan 0.000 0.271 156 P C -0.104 177.454 177.300 0.431 0.000 1.218 156 P CA -0.220 62.931 63.100 0.085 0.000 0.780 156 P CB 0.959 32.443 31.700 -0.361 0.000 0.901 157 I N 1.208 122.184 120.570 0.678 0.000 3.812 157 I HA 0.302 4.472 4.170 -0.001 0.000 0.292 157 I C 0.960 177.523 176.117 0.743 0.000 1.206 157 I CA 0.483 62.168 61.300 0.642 0.000 1.370 157 I CB -0.097 38.182 38.000 0.466 0.000 1.328 157 I HN 0.322 nan 8.210 nan 0.000 0.453 158 L N -0.553 121.196 121.223 0.878 0.000 2.556 158 L HA 0.571 4.910 4.340 -0.001 0.000 0.257 158 L C -1.346 175.928 176.870 0.673 0.000 0.955 158 L CA -0.023 55.205 54.840 0.648 0.000 0.850 158 L CB 2.568 44.837 42.059 0.351 0.000 1.398 158 L HN -0.072 nan 8.230 nan 0.000 0.412 159 T N 2.201 116.995 114.554 0.400 0.000 2.909 159 T HA 0.457 4.807 4.350 -0.001 0.000 0.299 159 T C -1.735 172.970 174.700 0.009 0.000 1.073 159 T CA -0.324 61.776 62.100 -0.001 0.000 0.999 159 T CB 1.281 69.689 68.868 -0.767 0.000 1.098 159 T HN 0.730 nan 8.240 nan 0.000 0.477 160 C N 4.353 123.496 119.300 -0.261 0.000 2.322 160 C HA 0.587 5.047 4.460 -0.001 0.000 0.324 160 C C -0.245 174.473 174.990 -0.453 0.000 1.249 160 C CA -0.821 57.879 59.018 -0.529 0.000 1.453 160 C CB 0.010 27.021 27.740 -1.214 0.000 2.145 160 C HN 0.944 nan 8.230 nan 0.000 0.466 161 D N 3.081 123.044 120.400 -0.728 0.000 2.401 161 D HA 0.165 4.805 4.640 -0.001 0.000 0.254 161 D C 0.894 176.822 176.300 -0.619 0.000 1.192 161 D CA 0.242 53.506 54.000 -1.227 0.000 0.885 161 D CB 1.235 40.962 40.800 -1.788 0.000 1.147 161 D HN 0.622 nan 8.370 nan 0.000 0.478 162 V N 1.443 121.003 119.914 -0.590 0.000 3.276 162 V HA 0.359 4.479 4.120 -0.001 0.000 0.319 162 V C 0.225 176.203 176.094 -0.192 0.000 1.427 162 V CA -0.953 61.218 62.300 -0.215 0.000 1.102 162 V CB -1.046 30.674 31.823 -0.173 0.000 1.020 162 V HN 0.280 nan 8.190 nan 0.000 0.456 163 W N 1.820 122.677 121.300 -0.739 0.000 2.274 163 W HA 0.243 4.902 4.660 -0.001 0.000 0.345 163 W C 1.632 177.675 176.519 -0.792 0.000 1.265 163 W CA 0.441 57.326 57.345 -0.767 0.000 1.293 163 W CB 0.225 29.002 29.460 -1.139 0.000 1.175 163 W HN 0.276 nan 8.180 nan 0.000 0.577 164 E N 0.487 120.372 120.200 -0.525 0.000 2.160 164 E HA -0.285 4.064 4.350 -0.001 0.000 0.195 164 E C 1.999 178.135 176.600 -0.774 0.000 0.991 164 E CA 1.665 57.594 56.400 -0.785 0.000 0.810 164 E CB -0.279 29.150 29.700 -0.451 0.000 0.742 164 E HN 0.659 nan 8.360 nan 0.000 0.466 165 H N -0.717 118.077 119.070 -0.461 0.000 2.521 165 H HA 0.117 4.672 4.556 -0.001 0.000 0.286 165 H C 1.873 176.862 175.328 -0.564 0.000 1.034 165 H CA 0.741 56.508 56.048 -0.469 0.000 1.278 165 H CB -0.005 29.360 29.762 -0.663 0.000 1.386 165 H HN 0.111 nan 8.280 nan 0.000 0.567 166 A N 1.350 123.798 122.820 -0.619 0.000 1.969 166 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 166 A C 1.687 179.160 177.584 -0.185 0.000 1.169 166 A CA 1.384 53.166 52.037 -0.425 0.000 0.635 166 A CB -0.682 18.099 19.000 -0.366 0.000 0.810 166 A HN 0.779 nan 8.150 nan 0.000 0.445 167 Y N -7.084 113.012 120.300 -0.340 0.000 2.540 167 Y HA 0.401 4.951 4.550 -0.001 0.000 0.257 167 Y C 1.535 177.421 175.900 -0.024 0.000 1.090 167 Y CA -0.644 57.295 58.100 -0.268 0.000 1.242 167 Y CB -0.318 37.634 38.460 -0.847 0.000 1.325 167 Y HN 0.043 nan 8.280 nan 0.000 0.544 168 Y N 1.496 121.582 120.300 -0.357 0.000 2.256 168 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 168 Y C 2.075 177.939 175.900 -0.059 0.000 1.155 168 Y CA 2.161 60.144 58.100 -0.196 0.000 1.203 168 Y CB -0.111 38.179 38.460 -0.284 0.000 0.980 168 Y HN 0.205 nan 8.280 nan 0.000 0.530 169 I N -0.474 120.127 120.570 0.051 0.000 2.252 169 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 169 I C 1.584 177.665 176.117 -0.058 0.000 1.102 169 I CA 1.621 62.923 61.300 0.004 0.000 1.385 169 I CB -0.244 37.767 38.000 0.019 0.000 1.064 169 I HN 0.146 nan 8.210 nan 0.000 0.414 170 D N -0.798 119.556 120.400 -0.076 0.000 2.240 170 D HA -0.054 4.586 4.640 -0.001 0.000 0.206 170 D C 1.373 177.312 176.300 -0.601 0.000 0.963 170 D CA 1.261 55.055 54.000 -0.343 0.000 0.863 170 D CB 0.201 40.733 40.800 -0.447 0.000 0.973 170 D HN 0.348 nan 8.370 nan 0.000 0.501 171 Y N 0.338 120.635 120.300 -0.005 0.000 2.471 171 Y HA 0.154 4.704 4.550 -0.000 0.000 0.249 171 Y C 1.151 176.945 175.900 -0.176 0.000 1.116 171 Y CA -0.496 57.592 58.100 -0.020 0.000 1.240 171 Y CB 0.581 39.093 38.460 0.087 0.000 1.251 171 Y HN -0.340 nan 8.280 nan 0.000 0.527 172 K N 0.626 120.818 120.400 -0.346 0.000 1.888 172 K HA -0.353 3.967 4.320 -0.001 0.000 0.114 172 K C 1.057 177.101 176.600 -0.926 0.000 1.252 172 K CA 1.793 57.437 56.287 -1.071 0.000 0.446 172 K CB -1.576 30.610 32.500 -0.524 0.000 0.566 172 K HN 0.515 nan 8.250 nan 0.000 0.937 173 N N 2.354 120.788 118.700 -0.444 0.000 2.520 173 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 173 N C 0.213 175.768 175.510 0.076 0.000 1.068 173 N CA 0.991 54.053 53.050 0.021 0.000 0.911 173 N CB -0.158 38.382 38.487 0.088 0.000 0.961 173 N HN 0.338 nan 8.380 nan 0.000 0.446 174 D N 1.510 121.930 120.400 0.032 0.000 2.619 174 D HA 0.096 4.736 4.640 -0.001 0.000 0.224 174 D C 1.094 177.326 176.300 -0.113 0.000 1.133 174 D CA -0.333 53.673 54.000 0.011 0.000 1.017 174 D CB 0.121 40.963 40.800 0.070 0.000 1.077 174 D HN 0.157 nan 8.370 nan 0.000 0.503 175 R N 2.070 122.406 120.500 -0.273 0.000 2.096 175 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 175 R C -0.919 175.202 176.300 -0.298 0.000 1.127 175 R CA 0.894 56.636 56.100 -0.596 0.000 0.968 175 R CB -0.459 29.465 30.300 -0.627 0.000 0.861 175 R HN 0.274 nan 8.270 nan 0.000 0.440 176 P HA -0.138 nan 4.420 nan 0.000 0.216 176 P C 0.800 178.029 177.300 -0.118 0.000 1.153 176 P CA 2.033 65.071 63.100 -0.104 0.000 0.858 176 P CB -0.069 31.603 31.700 -0.048 0.000 0.789 177 A N -1.511 121.231 122.820 -0.131 0.000 1.930 177 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 177 A C 2.272 179.593 177.584 -0.439 0.000 1.175 177 A CA 1.398 53.345 52.037 -0.149 0.000 0.627 177 A CB -1.843 17.168 19.000 0.019 0.000 0.815 177 A HN 0.204 nan 8.150 nan 0.000 0.443 178 Y N 0.732 120.539 120.300 -0.822 0.000 2.200 178 Y HA -0.150 4.400 4.550 -0.001 0.000 0.290 178 Y C 2.138 177.793 175.900 -0.409 0.000 1.137 178 Y CA 1.875 59.396 58.100 -0.966 0.000 1.163 178 Y CB -0.490 37.489 38.460 -0.802 0.000 0.988 178 Y HN 0.037 nan 8.280 nan 0.000 0.518 179 V N 1.004 120.598 119.914 -0.534 0.000 2.407 179 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 179 V C 2.395 178.391 176.094 -0.163 0.000 1.055 179 V CA 1.993 64.027 62.300 -0.444 0.000 1.049 179 V CB -0.696 30.984 31.823 -0.238 0.000 0.662 179 V HN 0.414 nan 8.190 nan 0.000 0.455 180 Q N -0.173 119.605 119.800 -0.037 0.000 2.084 180 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 180 Q C 2.410 178.453 176.000 0.070 0.000 0.978 180 Q CA 2.114 57.999 55.803 0.136 0.000 0.844 180 Q CB -0.906 27.880 28.738 0.079 0.000 0.898 180 Q HN 0.616 nan 8.270 nan 0.000 0.426 181 T N 1.225 115.733 114.554 -0.077 0.000 2.746 181 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 181 T C 1.467 176.100 174.700 -0.112 0.000 1.039 181 T CA 1.054 63.121 62.100 -0.055 0.000 1.142 181 T CB -0.427 68.433 68.868 -0.014 0.000 0.866 181 T HN 0.245 nan 8.240 nan 0.000 0.444 182 F N 0.533 120.238 119.950 -0.409 0.000 2.091 182 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 182 F C 1.774 177.367 175.800 -0.345 0.000 1.103 182 F CA 1.263 58.978 58.000 -0.475 0.000 1.228 182 F CB -0.607 37.962 39.000 -0.718 0.000 0.984 182 F HN 0.272 nan 8.300 nan 0.000 0.477 183 W N 0.426 121.641 121.300 -0.143 0.000 2.421 183 W HA -0.187 4.472 4.660 -0.001 0.000 0.270 183 W C 1.907 178.331 176.519 -0.158 0.000 1.233 183 W CA 0.606 57.868 57.345 -0.138 0.000 1.226 183 W CB -0.409 29.065 29.460 0.023 0.000 1.121 183 W HN -0.014 nan 8.180 nan 0.000 0.579 184 N N -0.268 118.450 118.700 0.030 0.000 2.422 184 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 184 N C 1.454 176.878 175.510 -0.142 0.000 1.080 184 N CA 1.400 54.437 53.050 -0.021 0.000 0.893 184 N CB 0.142 38.630 38.487 0.001 0.000 0.973 184 N HN 0.225 nan 8.380 nan 0.000 0.456 185 V N -3.171 116.561 119.914 -0.303 0.000 3.556 185 V HA 0.289 4.408 4.120 -0.001 0.000 0.287 185 V C 0.871 176.626 176.094 -0.566 0.000 1.422 185 V CA -0.376 61.691 62.300 -0.387 0.000 1.038 185 V CB -0.056 31.538 31.823 -0.381 0.000 0.850 185 V HN -0.160 nan 8.190 nan 0.000 0.437 186 V N 3.684 123.121 119.914 -0.795 0.000 2.584 186 V HA 0.151 4.271 4.120 -0.001 0.000 0.303 186 V C 0.415 175.998 176.094 -0.851 0.000 1.035 186 V CA 0.690 62.348 62.300 -1.070 0.000 1.172 186 V CB 0.458 31.523 31.823 -1.262 0.000 0.896 186 V HN 0.732 nan 8.190 nan 0.000 0.486 187 N N 6.710 125.014 118.700 -0.659 0.000 2.645 187 N HA 0.209 4.949 4.740 -0.001 0.000 0.233 187 N C 0.375 175.714 175.510 -0.285 0.000 1.058 187 N CA -0.207 52.626 53.050 -0.362 0.000 0.942 187 N CB 0.198 38.584 38.487 -0.168 0.000 1.210 187 N HN 0.768 nan 8.380 nan 0.000 0.512 188 W N 1.485 122.793 121.300 0.014 0.000 2.425 188 W HA -0.064 4.596 4.660 -0.000 0.000 0.277 188 W C 1.361 177.903 176.519 0.039 0.000 1.231 188 W CA -0.147 57.215 57.345 0.028 0.000 1.248 188 W CB 0.299 29.758 29.460 -0.002 0.000 1.117 188 W HN 0.414 nan 8.180 nan 0.000 0.568 189 D N -0.815 119.711 120.400 0.211 0.000 2.097 189 D HA -0.253 4.387 4.640 -0.001 0.000 0.195 189 D C 1.662 178.052 176.300 0.150 0.000 0.989 189 D CA 1.988 56.082 54.000 0.157 0.000 0.827 189 D CB -0.959 39.910 40.800 0.115 0.000 0.966 189 D HN 0.278 nan 8.370 nan 0.000 0.456 190 H N 0.865 119.958 119.070 0.038 0.000 2.319 190 H HA -0.037 4.518 4.556 -0.000 0.000 0.299 190 H C 1.880 177.245 175.328 0.063 0.000 1.092 190 H CA 2.354 58.404 56.048 0.004 0.000 1.302 190 H CB -0.237 29.464 29.762 -0.102 0.000 1.373 190 H HN 0.064 nan 8.280 nan 0.000 0.497 191 A N 0.633 123.480 122.820 0.045 0.000 1.877 191 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 191 A C 2.290 179.983 177.584 0.181 0.000 1.186 191 A CA 1.874 53.981 52.037 0.116 0.000 0.620 191 A CB -0.615 18.569 19.000 0.308 0.000 0.822 191 A HN 0.691 nan 8.150 nan 0.000 0.443 192 E N -0.013 120.312 120.200 0.207 0.000 2.085 192 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 192 E C 1.837 178.556 176.600 0.197 0.000 0.994 192 E CA 1.277 57.805 56.400 0.214 0.000 0.801 192 E CB -0.188 29.616 29.700 0.172 0.000 0.743 192 E HN 0.569 nan 8.360 nan 0.000 0.453 193 N N 0.497 119.264 118.700 0.111 0.000 2.166 193 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 193 N C 1.794 177.345 175.510 0.068 0.000 1.019 193 N CA 0.890 53.986 53.050 0.076 0.000 0.856 193 N CB -0.146 38.372 38.487 0.052 0.000 0.993 193 N HN 0.170 nan 8.380 nan 0.000 0.426 194 Q N 0.243 120.061 119.800 0.031 0.000 2.084 194 Q HA -0.056 4.284 4.340 -0.001 0.000 0.202 194 Q C 1.933 178.037 176.000 0.173 0.000 0.978 194 Q CA 0.724 56.586 55.803 0.097 0.000 0.844 194 Q CB -0.777 28.031 28.738 0.116 0.000 0.898 194 Q HN 0.383 nan 8.270 nan 0.000 0.426 195 F N 2.033 122.027 119.950 0.074 0.000 2.134 195 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 195 F C 2.327 178.161 175.800 0.056 0.000 1.097 195 F CA 2.102 60.149 58.000 0.079 0.000 1.264 195 F CB -0.397 38.655 39.000 0.086 0.000 1.001 195 F HN 0.205 nan 8.300 nan 0.000 0.479 196 T N -2.127 112.417 114.554 -0.016 0.000 3.014 196 T HA 0.201 4.551 4.350 -0.001 0.000 0.263 196 T C 1.010 175.652 174.700 -0.096 0.000 1.078 196 T CA 0.260 62.292 62.100 -0.113 0.000 1.135 196 T CB 0.156 69.039 68.868 0.026 0.000 0.895 196 T HN 0.282 nan 8.240 nan 0.000 0.480 197 R N 0.000 120.481 120.500 -0.032 0.000 2.786 197 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 197 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 197 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535