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 1uyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT H 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 2.947 122.860 119.914 -0.002 0.000 2.455 2 V HA 0.174 4.294 4.120 -0.000 0.000 0.273 2 V C 1.657 177.758 176.094 0.012 0.000 1.045 2 V CA 0.041 62.336 62.300 -0.009 0.000 0.976 2 V CB 1.192 32.987 31.823 -0.047 0.000 0.993 2 V HN 0.209 nan 8.190 nan 0.000 0.475 3 I N 3.354 123.942 120.570 0.030 0.000 2.429 3 I HA 0.261 4.431 4.170 -0.000 0.000 0.247 3 I C 1.011 177.139 176.117 0.018 0.000 1.099 3 I CA 1.167 62.492 61.300 0.041 0.000 1.422 3 I CB -0.339 37.698 38.000 0.061 0.000 1.112 3 I HN 0.715 nan 8.210 nan 0.000 0.430 4 A N -0.148 122.671 122.820 -0.002 0.000 2.566 4 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 4 A C -0.645 176.905 177.584 -0.056 0.000 1.059 4 A CA -0.347 51.684 52.037 -0.011 0.000 0.691 4 A CB 1.000 20.024 19.000 0.040 0.000 1.282 4 A HN 0.056 nan 8.150 nan 0.000 0.401 5 T N 2.093 116.597 114.554 -0.083 0.000 2.779 5 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 5 T C -0.465 174.191 174.700 -0.073 0.000 0.987 5 T CA 0.053 62.076 62.100 -0.128 0.000 0.966 5 T CB 0.424 69.140 68.868 -0.254 0.000 0.933 5 T HN 0.426 nan 8.240 nan 0.000 0.442 6 I N 3.481 124.026 120.570 -0.042 0.000 2.410 6 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 6 I C 0.091 176.233 176.117 0.042 0.000 1.009 6 I CA -1.012 60.266 61.300 -0.038 0.000 1.111 6 I CB 1.637 39.535 38.000 -0.170 0.000 1.262 6 I HN 0.326 nan 8.210 nan 0.000 0.443 7 Q N 4.090 123.939 119.800 0.080 0.000 2.311 7 Q HA 0.145 4.484 4.340 -0.000 0.000 0.272 7 Q C 1.040 177.166 176.000 0.209 0.000 1.012 7 Q CA 0.006 55.907 55.803 0.163 0.000 0.891 7 Q CB 1.383 30.187 28.738 0.110 0.000 1.201 7 Q HN 0.860 nan 8.270 nan 0.000 0.391 8 A N 3.729 126.710 122.820 0.270 0.000 1.972 8 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 8 A C 1.633 179.501 177.584 0.474 0.000 1.169 8 A CA 1.636 53.912 52.037 0.399 0.000 0.635 8 A CB -0.181 19.040 19.000 0.367 0.000 0.810 8 A HN 0.784 nan 8.150 nan 0.000 0.446 9 E N 0.290 120.646 120.200 0.259 0.000 2.418 9 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 9 E C -0.500 175.974 176.600 -0.209 0.000 1.026 9 E CA 0.868 57.310 56.400 0.071 0.000 0.862 9 E CB -0.458 29.273 29.700 0.052 0.000 0.799 9 E HN 0.425 nan 8.360 nan 0.000 0.518 10 D N 2.278 122.710 120.400 0.053 0.000 2.870 10 D HA 0.067 4.707 4.640 -0.000 0.000 0.241 10 D C -0.364 176.057 176.300 0.201 0.000 1.234 10 D CA -0.022 54.010 54.000 0.054 0.000 0.844 10 D CB -0.772 40.101 40.800 0.123 0.000 1.051 10 D HN 0.464 nan 8.370 nan 0.000 0.469 11 H N -2.148 117.059 119.070 0.227 0.000 2.562 11 H HA 0.346 4.902 4.556 -0.000 0.000 0.352 11 H C 1.305 176.635 175.328 0.003 0.000 1.125 11 H CA -0.753 55.260 56.048 -0.058 0.000 1.379 11 H CB 0.865 30.457 29.762 -0.283 0.000 1.464 11 H HN -0.176 nan 8.280 nan 0.000 0.563 12 S N 1.049 116.834 115.700 0.142 0.000 2.446 12 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 12 S C 0.164 174.857 174.600 0.155 0.000 1.016 12 S CA 0.177 58.458 58.200 0.134 0.000 0.943 12 S CB -0.069 63.197 63.200 0.111 0.000 0.786 12 S HN 0.702 nan 8.310 nan 0.000 0.508 13 Q N 0.200 120.098 119.800 0.163 0.000 2.456 13 Q HA 0.701 5.041 4.340 -0.000 0.000 0.284 13 Q C -1.300 174.669 176.000 -0.053 0.000 1.061 13 Q CA -0.735 55.154 55.803 0.143 0.000 0.799 13 Q CB 2.086 31.000 28.738 0.294 0.000 1.445 13 Q HN 0.492 nan 8.270 nan 0.000 0.411 14 Q N -1.186 118.373 119.800 -0.401 0.000 2.630 14 Q HA 0.856 5.196 4.340 -0.000 0.000 0.295 14 Q C -1.531 173.728 176.000 -1.235 0.000 0.944 14 Q CA -0.796 54.474 55.803 -0.889 0.000 0.766 14 Q CB 1.925 30.105 28.738 -0.930 0.000 1.471 14 Q HN 0.377 nan 8.270 nan 0.000 0.416 15 S N -0.624 114.221 115.700 -1.426 0.000 2.619 15 S HA 0.653 5.123 4.470 -0.000 0.000 0.280 15 S C 0.281 174.518 174.600 -0.605 0.000 1.150 15 S CA 0.343 57.917 58.200 -1.044 0.000 0.978 15 S CB 0.755 63.138 63.200 -1.361 0.000 1.041 15 S HN 1.875 nan 8.310 nan 0.000 0.485 16 G N 2.888 111.465 108.800 -0.372 0.000 2.176 16 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 16 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 16 G C 0.293 175.082 174.900 -0.185 0.000 0.979 16 G CA 0.776 45.736 45.100 -0.234 0.000 0.641 16 G HN 1.505 nan 8.290 nan 0.000 0.530 17 T N -2.388 112.041 114.554 -0.207 0.000 2.905 17 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 17 T C -0.455 174.197 174.700 -0.080 0.000 1.031 17 T CA 0.337 62.361 62.100 -0.127 0.000 1.002 17 T CB 2.235 71.013 68.868 -0.149 0.000 1.200 17 T HN 1.330 nan 8.240 nan 0.000 0.560 18 Q N -0.137 119.666 119.800 0.006 0.000 2.377 18 Q HA 0.431 4.771 4.340 -0.000 0.000 0.279 18 Q C -1.149 174.907 176.000 0.093 0.000 1.049 18 Q CA -1.050 54.769 55.803 0.026 0.000 0.825 18 Q CB 1.888 30.600 28.738 -0.042 0.000 1.401 18 Q HN 0.822 nan 8.270 nan 0.000 0.404 19 Q N 1.213 121.068 119.800 0.091 0.000 2.373 19 Q HA 0.210 4.549 4.340 -0.000 0.000 0.255 19 Q C -0.995 175.059 176.000 0.090 0.000 0.980 19 Q CA 0.153 56.016 55.803 0.101 0.000 0.882 19 Q CB 0.833 29.620 28.738 0.082 0.000 1.249 19 Q HN 0.750 nan 8.270 nan 0.000 0.438 20 E N 0.548 120.806 120.200 0.098 0.000 2.430 20 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 20 E C -1.317 175.338 176.600 0.091 0.000 1.003 20 E CA -0.951 55.504 56.400 0.091 0.000 0.801 20 E CB 0.915 30.678 29.700 0.104 0.000 1.313 20 E HN 0.632 nan 8.360 nan 0.000 0.459 21 T N -0.343 114.260 114.554 0.081 0.000 2.901 21 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 21 T C 0.193 174.961 174.700 0.114 0.000 1.012 21 T CA -0.322 61.825 62.100 0.079 0.000 1.135 21 T CB 1.231 70.137 68.868 0.064 0.000 0.936 21 T HN 0.466 nan 8.240 nan 0.000 0.539 22 T N 1.035 115.650 114.554 0.101 0.000 2.888 22 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 22 T C 1.234 175.996 174.700 0.104 0.000 1.017 22 T CA -0.335 61.849 62.100 0.140 0.000 1.022 22 T CB 1.119 69.993 68.868 0.009 0.000 1.013 22 T HN 0.876 nan 8.240 nan 0.000 0.465 23 T N 0.618 115.283 114.554 0.184 0.000 3.105 23 T HA 0.219 4.569 4.350 -0.000 0.000 0.253 23 T C 0.454 175.223 174.700 0.115 0.000 1.047 23 T CA -0.491 61.695 62.100 0.143 0.000 0.944 23 T CB -0.139 68.831 68.868 0.169 0.000 1.016 23 T HN 0.538 nan 8.240 nan 0.000 0.544 24 D N 2.700 123.087 120.400 -0.021 0.000 2.378 24 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 24 D C 0.046 176.297 176.300 -0.081 0.000 1.180 24 D CA 0.352 54.226 54.000 -0.210 0.000 0.895 24 D CB 0.738 40.982 40.800 -0.927 0.000 1.192 24 D HN 0.138 nan 8.370 nan 0.000 0.438 25 T N 1.756 116.296 114.554 -0.023 0.000 2.849 25 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 25 T C 1.268 175.967 174.700 -0.001 0.000 1.010 25 T CA 0.879 62.987 62.100 0.012 0.000 1.161 25 T CB 0.155 69.051 68.868 0.046 0.000 0.989 25 T HN 0.638 nan 8.240 nan 0.000 0.523 26 G N 2.117 110.916 108.800 -0.003 0.000 2.225 26 G HA2 0.020 3.980 3.960 -0.000 0.000 0.254 26 G HA3 0.020 3.980 3.960 -0.000 0.000 0.254 26 G C 0.890 175.782 174.900 -0.013 0.000 0.988 26 G CA 0.305 45.398 45.100 -0.012 0.000 0.625 26 G HN 1.829 nan 8.290 nan 0.000 0.527 27 G N -0.476 108.314 108.800 -0.016 0.000 2.564 27 G HA2 0.354 4.314 3.960 -0.000 0.000 0.273 27 G HA3 0.354 4.314 3.960 -0.000 0.000 0.273 27 G C 1.326 176.218 174.900 -0.013 0.000 1.242 27 G CA 1.834 46.928 45.100 -0.010 0.000 0.951 27 G HN 2.805 nan 8.290 nan 0.000 0.564 28 G N -1.485 107.317 108.800 0.003 0.000 2.496 28 G HA2 0.229 4.189 3.960 -0.000 0.000 0.243 28 G HA3 0.229 4.189 3.960 -0.000 0.000 0.243 28 G C -0.201 174.712 174.900 0.021 0.000 1.176 28 G CA 1.079 46.185 45.100 0.011 0.000 0.940 28 G HN 1.578 nan 8.290 nan 0.000 0.573 29 K N 1.025 121.442 120.400 0.028 0.000 2.443 29 K HA 0.606 4.926 4.320 -0.000 0.000 0.251 29 K C -0.123 176.512 176.600 0.059 0.000 0.972 29 K CA -0.373 55.944 56.287 0.050 0.000 0.833 29 K CB 1.966 34.500 32.500 0.056 0.000 1.317 29 K HN 1.060 nan 8.250 nan 0.000 0.441 30 N N -2.121 116.640 118.700 0.103 0.000 2.380 30 N HA 0.447 5.186 4.740 -0.000 0.000 0.290 30 N C -1.025 174.588 175.510 0.171 0.000 1.236 30 N CA -0.878 52.265 53.050 0.154 0.000 0.780 30 N CB 1.185 39.838 38.487 0.277 0.000 1.438 30 N HN 0.081 nan 8.380 nan 0.000 0.491 31 V N 0.133 120.163 119.914 0.193 0.000 2.498 31 V HA 0.700 4.820 4.120 -0.000 0.000 0.279 31 V C 0.929 177.060 176.094 0.062 0.000 1.048 31 V CA 0.058 62.445 62.300 0.144 0.000 0.967 31 V CB 0.414 32.336 31.823 0.165 0.000 0.988 31 V HN 0.921 nan 8.190 nan 0.000 0.473 32 G N 1.960 110.763 108.800 0.005 0.000 3.015 32 G HA2 0.543 4.503 3.960 -0.000 0.000 0.281 32 G HA3 0.543 4.503 3.960 -0.000 0.000 0.281 32 G C -0.983 173.840 174.900 -0.129 0.000 1.386 32 G CA -0.843 44.158 45.100 -0.164 0.000 0.959 32 G HN 0.607 nan 8.290 nan 0.000 0.522 33 Y N -1.559 118.562 120.300 -0.297 0.000 3.078 33 Y HA -0.184 4.365 4.550 -0.000 0.000 0.202 33 Y C 0.588 176.330 175.900 -0.264 0.000 1.322 33 Y CA 0.144 58.080 58.100 -0.272 0.000 1.118 33 Y CB -1.821 36.510 38.460 -0.214 0.000 1.343 33 Y HN 0.309 nan 8.280 nan 0.000 0.499 34 I N 1.482 121.869 120.570 -0.305 0.000 2.365 34 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 34 I C 0.150 176.106 176.117 -0.269 0.000 1.004 34 I CA -0.109 60.958 61.300 -0.388 0.000 1.311 34 I CB 1.258 38.750 38.000 -0.847 0.000 1.401 34 I HN 0.195 nan 8.210 nan 0.000 0.491 35 D N 3.554 123.865 120.400 -0.147 0.000 2.559 35 D HA 0.525 5.165 4.640 -0.000 0.000 0.250 35 D C -0.555 175.755 176.300 0.016 0.000 1.135 35 D CA -0.633 53.342 54.000 -0.042 0.000 0.955 35 D CB 1.357 42.143 40.800 -0.022 0.000 1.442 35 D HN 0.606 nan 8.370 nan 0.000 0.471 36 A N 0.354 123.208 122.820 0.057 0.000 2.566 36 A HA 0.431 4.750 4.320 -0.000 0.000 0.245 36 A C 1.449 179.077 177.584 0.073 0.000 1.056 36 A CA 1.067 53.153 52.037 0.082 0.000 0.757 36 A CB -0.876 18.168 19.000 0.074 0.000 0.979 36 A HN 1.052 nan 8.150 nan 0.000 0.508 37 G N 2.316 111.180 108.800 0.106 0.000 2.254 37 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 37 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 37 G C 0.044 175.043 174.900 0.166 0.000 1.003 37 G CA 0.272 45.449 45.100 0.129 0.000 0.622 37 G HN 0.809 nan 8.290 nan 0.000 0.507 38 D N 0.960 121.406 120.400 0.075 0.000 2.368 38 D HA 0.541 5.181 4.640 -0.000 0.000 0.240 38 D C 0.879 177.257 176.300 0.129 0.000 1.169 38 D CA 0.926 54.909 54.000 -0.028 0.000 0.906 38 D CB 0.300 41.036 40.800 -0.107 0.000 1.187 38 D HN 0.671 nan 8.370 nan 0.000 0.435 39 W N -0.218 121.069 121.300 -0.022 0.000 3.066 39 W HA 0.575 5.235 4.660 -0.001 0.000 0.330 39 W C -2.164 174.317 176.519 -0.063 0.000 1.253 39 W CA -0.914 56.433 57.345 0.003 0.000 1.187 39 W CB 0.449 29.919 29.460 0.016 0.000 1.434 39 W HN 0.096 nan 8.180 nan 0.000 0.572 40 L N 2.622 124.082 121.223 0.394 0.000 2.410 40 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 40 L C -0.075 176.883 176.870 0.148 0.000 0.983 40 L CA -0.622 54.291 54.840 0.121 0.000 0.822 40 L CB 1.968 44.110 42.059 0.138 0.000 1.285 40 L HN 0.451 nan 8.230 nan 0.000 0.409 41 S N 1.165 116.863 115.700 -0.004 0.000 2.472 41 S HA 0.561 5.031 4.470 -0.000 0.000 0.303 41 S C -0.606 173.770 174.600 -0.374 0.000 1.099 41 S CA -0.309 57.867 58.200 -0.039 0.000 1.077 41 S CB 0.690 63.982 63.200 0.153 0.000 1.031 41 S HN 0.473 nan 8.310 nan 0.000 0.487 42 Y N 2.947 123.416 120.300 0.282 0.000 2.720 42 Y HA 0.387 4.936 4.550 -0.001 0.000 0.268 42 Y C 1.708 177.711 175.900 0.170 0.000 1.142 42 Y CA -0.203 58.049 58.100 0.252 0.000 1.193 42 Y CB -0.156 38.491 38.460 0.311 0.000 1.176 42 Y HN 0.808 nan 8.280 nan 0.000 0.542 43 A N 0.283 123.206 122.820 0.172 0.000 2.024 43 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 43 A C 2.446 180.084 177.584 0.091 0.000 1.164 43 A CA 1.856 53.953 52.037 0.099 0.000 0.643 43 A CB -0.961 18.069 19.000 0.051 0.000 0.806 43 A HN 0.584 nan 8.150 nan 0.000 0.451 44 G N -0.788 108.080 108.800 0.113 0.000 2.534 44 G HA2 0.091 4.051 3.960 -0.000 0.000 0.217 44 G HA3 0.091 4.051 3.960 -0.000 0.000 0.217 44 G C 0.847 175.807 174.900 0.101 0.000 1.128 44 G CA 1.385 46.542 45.100 0.095 0.000 0.784 44 G HN 0.795 nan 8.290 nan 0.000 0.542 45 T N -0.129 114.511 114.554 0.142 0.000 3.327 45 T HA 0.555 4.905 4.350 -0.000 0.000 0.373 45 T C -2.985 171.787 174.700 0.119 0.000 1.589 45 T CA -1.943 60.235 62.100 0.131 0.000 1.497 45 T CB 2.059 71.027 68.868 0.167 0.000 1.032 45 T HN -0.134 nan 8.240 nan 0.000 0.640 46 P HA 0.318 nan 4.420 nan 0.000 0.269 46 P C -0.521 176.794 177.300 0.025 0.000 1.209 46 P CA -0.441 62.664 63.100 0.008 0.000 0.776 46 P CB 0.728 32.413 31.700 -0.024 0.000 0.876 47 V N 3.245 123.158 119.914 -0.003 0.000 2.555 47 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 47 V C 0.264 176.375 176.094 0.029 0.000 1.038 47 V CA -0.717 61.619 62.300 0.061 0.000 0.887 47 V CB 1.691 33.648 31.823 0.223 0.000 0.991 47 V HN 0.559 nan 8.190 nan 0.000 0.434 48 N N 4.354 123.076 118.700 0.037 0.000 2.434 48 N HA 0.312 5.052 4.740 -0.000 0.000 0.272 48 N C -1.168 174.354 175.510 0.021 0.000 1.040 48 N CA -0.467 52.602 53.050 0.030 0.000 0.956 48 N CB 1.129 39.629 38.487 0.023 0.000 1.108 48 N HN 0.423 nan 8.380 nan 0.000 0.481 49 I N 6.483 127.065 120.570 0.020 0.000 2.312 49 I HA 0.247 4.416 4.170 -0.000 0.000 0.290 49 I C -1.250 174.884 176.117 0.029 0.000 1.008 49 I CA -2.302 58.955 61.300 -0.072 0.000 1.226 49 I CB 1.249 39.130 38.000 -0.197 0.000 1.371 49 I HN 0.403 nan 8.210 nan 0.000 0.468 50 P HA -0.039 nan 4.420 nan 0.000 0.225 50 P C 0.058 177.422 177.300 0.106 0.000 1.156 50 P CA 0.799 63.956 63.100 0.095 0.000 0.787 50 P CB 0.524 32.292 31.700 0.113 0.000 0.802 51 S N -2.547 113.249 115.700 0.160 0.000 2.537 51 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 51 S C -0.580 174.121 174.600 0.169 0.000 1.148 51 S CA -0.719 57.555 58.200 0.123 0.000 0.868 51 S CB 1.142 64.387 63.200 0.076 0.000 1.115 51 S HN -0.119 nan 8.310 nan 0.000 0.461 52 S N 1.184 116.943 115.700 0.099 0.000 2.549 52 S HA 0.744 5.214 4.470 -0.000 0.000 0.283 52 S C 0.776 175.417 174.600 0.068 0.000 1.320 52 S CA 0.551 58.815 58.200 0.107 0.000 1.058 52 S CB 0.385 63.621 63.200 0.060 0.000 0.882 52 S HN 1.627 nan 8.310 nan 0.000 0.498 53 G N 1.408 110.282 108.800 0.123 0.000 2.332 53 G HA2 0.199 4.159 3.960 -0.000 0.000 0.265 53 G HA3 0.199 4.159 3.960 -0.000 0.000 0.265 53 G C -0.864 174.053 174.900 0.028 0.000 1.329 53 G CA -0.626 44.472 45.100 -0.002 0.000 0.949 53 G HN 0.692 nan 8.290 nan 0.000 0.476 54 S N -0.480 115.131 115.700 -0.149 0.000 2.523 54 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 54 S C -1.062 173.300 174.600 -0.396 0.000 1.281 54 S CA -0.256 57.862 58.200 -0.136 0.000 1.050 54 S CB -0.017 63.117 63.200 -0.111 0.000 0.937 54 S HN 0.486 nan 8.310 nan 0.000 0.492 55 Y N 2.816 123.075 120.300 -0.067 0.000 2.499 55 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 55 Y C -0.298 175.530 175.900 -0.121 0.000 0.987 55 Y CA -0.983 57.066 58.100 -0.085 0.000 1.044 55 Y CB 1.474 39.874 38.460 -0.100 0.000 1.245 55 Y HN 0.547 nan 8.280 nan 0.000 0.461 56 L N 4.730 125.952 121.223 -0.001 0.000 2.264 56 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 56 L C -1.267 175.526 176.870 -0.128 0.000 1.044 56 L CA -0.322 54.480 54.840 -0.063 0.000 0.807 56 L CB 0.200 42.234 42.059 -0.041 0.000 1.192 56 L HN 0.370 nan 8.230 nan 0.000 0.425 57 I N 4.569 124.996 120.570 -0.239 0.000 2.339 57 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 57 I C 0.027 175.909 176.117 -0.393 0.000 0.994 57 I CA -0.400 60.629 61.300 -0.453 0.000 1.191 57 I CB 1.089 38.629 38.000 -0.767 0.000 1.343 57 I HN 0.646 nan 8.210 nan 0.000 0.458 58 E N 5.690 125.620 120.200 -0.450 0.000 2.191 58 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 58 E C -1.637 174.633 176.600 -0.551 0.000 0.948 58 E CA -0.610 55.619 56.400 -0.285 0.000 0.802 58 E CB 2.086 31.789 29.700 0.005 0.000 1.137 58 E HN 0.356 nan 8.360 nan 0.000 0.397 59 Y N 0.609 120.849 120.300 -0.100 0.000 2.373 59 Y HA 0.378 4.928 4.550 -0.000 0.000 0.336 59 Y C -0.179 175.521 175.900 -0.334 0.000 0.979 59 Y CA -1.135 56.858 58.100 -0.179 0.000 1.080 59 Y CB 1.480 39.856 38.460 -0.140 0.000 1.190 59 Y HN 0.304 nan 8.280 nan 0.000 0.446 60 R N 3.092 123.285 120.500 -0.512 0.000 2.205 60 R HA 0.631 4.971 4.340 -0.000 0.000 0.342 60 R C -1.404 174.906 176.300 0.018 0.000 1.058 60 R CA -0.585 55.137 56.100 -0.629 0.000 0.904 60 R CB -0.025 29.203 30.300 -1.787 0.000 1.089 60 R HN 0.597 nan 8.270 nan 0.000 0.471 61 V N 0.695 120.748 119.914 0.230 0.000 3.001 61 V HA 1.022 5.142 4.120 -0.000 0.000 0.314 61 V C -0.770 175.335 176.094 0.017 0.000 1.099 61 V CA -0.966 61.501 62.300 0.278 0.000 0.989 61 V CB 1.995 33.867 31.823 0.082 0.000 1.040 61 V HN 0.751 nan 8.190 nan 0.000 0.434 62 A N 1.569 124.197 122.820 -0.321 0.000 2.486 62 A HA 0.939 5.259 4.320 -0.000 0.000 0.300 62 A C -0.539 176.889 177.584 -0.260 0.000 1.048 62 A CA -0.157 51.513 52.037 -0.613 0.000 0.696 62 A CB 1.934 20.058 19.000 -1.459 0.000 1.278 62 A HN 1.856 nan 8.150 nan 0.000 0.405 63 S N 0.492 115.994 115.700 -0.329 0.000 2.592 63 S HA 0.295 4.765 4.470 -0.000 0.000 0.275 63 S C 0.359 174.584 174.600 -0.625 0.000 1.169 63 S CA -0.181 57.784 58.200 -0.392 0.000 0.958 63 S CB 1.629 64.727 63.200 -0.170 0.000 1.095 63 S HN 0.862 nan 8.310 nan 0.000 0.471 64 Q N 3.219 122.334 119.800 -1.143 0.000 2.046 64 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 64 Q C 0.664 176.355 176.000 -0.514 0.000 0.975 64 Q CA 1.699 56.936 55.803 -0.945 0.000 0.836 64 Q CB -0.007 27.909 28.738 -1.369 0.000 0.896 64 Q HN 0.741 nan 8.270 nan 0.000 0.428 65 N N -1.048 117.395 118.700 -0.430 0.000 2.181 65 N HA 0.174 4.914 4.740 -0.000 0.000 0.207 65 N C 0.214 175.630 175.510 -0.157 0.000 1.182 65 N CA 0.821 53.733 53.050 -0.230 0.000 0.893 65 N CB 1.566 39.958 38.487 -0.159 0.000 1.032 65 N HN 0.337 nan 8.380 nan 0.000 0.513 66 G N 0.429 109.132 108.800 -0.162 0.000 2.698 66 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.233 66 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.233 66 G C 0.605 175.478 174.900 -0.044 0.000 1.352 66 G CA 0.050 45.088 45.100 -0.103 0.000 0.879 66 G HN 0.808 nan 8.290 nan 0.000 0.567 67 G N -2.119 106.655 108.800 -0.043 0.000 2.195 67 G HA2 0.286 4.246 3.960 -0.000 0.000 0.246 67 G HA3 0.286 4.246 3.960 -0.000 0.000 0.246 67 G C 1.569 176.479 174.900 0.016 0.000 0.984 67 G CA 1.120 46.213 45.100 -0.012 0.000 0.633 67 G HN 2.480 nan 8.290 nan 0.000 0.525 68 G N -0.171 108.639 108.800 0.016 0.000 2.537 68 G HA2 0.744 4.704 3.960 -0.000 0.000 0.273 68 G HA3 0.744 4.704 3.960 -0.000 0.000 0.273 68 G C 0.145 174.935 174.900 -0.184 0.000 1.189 68 G CA 0.913 46.039 45.100 0.042 0.000 0.881 68 G HN 1.745 nan 8.290 nan 0.000 0.535 69 S N -0.877 114.738 115.700 -0.142 0.000 2.547 69 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 69 S C -1.032 173.474 174.600 -0.156 0.000 1.150 69 S CA -0.829 57.225 58.200 -0.243 0.000 0.850 69 S CB 1.581 64.708 63.200 -0.121 0.000 1.118 69 S HN 1.496 nan 8.310 nan 0.000 0.461 70 L N -1.490 119.577 121.223 -0.260 0.000 2.327 70 L HA 0.997 5.337 4.340 -0.000 0.000 0.258 70 L C -0.743 176.106 176.870 -0.036 0.000 1.024 70 L CA -0.578 54.215 54.840 -0.079 0.000 0.825 70 L CB 1.534 43.498 42.059 -0.157 0.000 1.386 70 L HN 0.652 nan 8.230 nan 0.000 0.417 71 T N 1.736 116.350 114.554 0.100 0.000 2.792 71 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 71 T C -1.199 173.670 174.700 0.280 0.000 0.990 71 T CA 0.097 62.289 62.100 0.152 0.000 0.960 71 T CB 0.717 69.653 68.868 0.112 0.000 0.939 71 T HN 0.491 nan 8.240 nan 0.000 0.439 72 F N 4.689 124.751 119.950 0.187 0.000 2.410 72 F HA 0.582 5.109 4.527 -0.000 0.000 0.349 72 F C 0.366 176.283 175.800 0.195 0.000 1.117 72 F CA -0.902 57.259 58.000 0.267 0.000 1.104 72 F CB 0.580 39.808 39.000 0.381 0.000 1.122 72 F HN 0.726 nan 8.300 nan 0.000 0.483 73 E N 2.600 122.613 120.200 -0.312 0.000 2.425 73 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 73 E C -1.623 174.820 176.600 -0.261 0.000 1.061 73 E CA -1.112 55.025 56.400 -0.439 0.000 0.877 73 E CB 1.048 30.623 29.700 -0.207 0.000 1.590 73 E HN 0.314 nan 8.360 nan 0.000 0.462 74 E N 0.453 120.517 120.200 -0.226 0.000 2.331 74 E HA 0.454 4.804 4.350 -0.000 0.000 0.272 74 E C -0.724 175.849 176.600 -0.045 0.000 1.036 74 E CA -0.014 56.382 56.400 -0.007 0.000 0.864 74 E CB 1.300 30.991 29.700 -0.016 0.000 1.035 74 E HN 0.597 nan 8.360 nan 0.000 0.408 75 A N 2.499 125.315 122.820 -0.006 0.000 2.567 75 A HA 0.393 4.712 4.320 -0.000 0.000 0.240 75 A C 1.295 178.800 177.584 -0.131 0.000 1.053 75 A CA 1.057 53.059 52.037 -0.058 0.000 0.755 75 A CB -0.651 18.338 19.000 -0.018 0.000 0.978 75 A HN 0.927 nan 8.150 nan 0.000 0.507 76 G N 0.895 109.559 108.800 -0.228 0.000 2.259 76 G HA2 0.202 4.162 3.960 -0.000 0.000 0.217 76 G HA3 0.202 4.162 3.960 -0.000 0.000 0.217 76 G C 1.497 176.270 174.900 -0.212 0.000 1.001 76 G CA 0.906 45.868 45.100 -0.230 0.000 0.627 76 G HN 2.756 nan 8.290 nan 0.000 0.501 77 G N -1.096 107.596 108.800 -0.180 0.000 2.284 77 G HA2 0.444 4.404 3.960 -0.000 0.000 0.201 77 G HA3 0.444 4.404 3.960 -0.000 0.000 0.201 77 G C 0.438 175.266 174.900 -0.120 0.000 0.998 77 G CA 1.166 46.178 45.100 -0.146 0.000 0.651 77 G HN 2.441 nan 8.290 nan 0.000 0.489 78 A N 0.431 123.181 122.820 -0.117 0.000 2.574 78 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 78 A C -2.835 174.693 177.584 -0.092 0.000 1.062 78 A CA -0.756 51.218 52.037 -0.105 0.000 0.686 78 A CB 1.708 20.666 19.000 -0.071 0.000 1.285 78 A HN 0.328 nan 8.150 nan 0.000 0.403 79 P HA 0.384 nan 4.420 nan 0.000 0.274 79 P C -0.401 176.717 177.300 -0.304 0.000 1.231 79 P CA -0.140 62.896 63.100 -0.107 0.000 0.790 79 P CB 0.821 32.524 31.700 0.005 0.000 0.951 80 V N 3.618 123.405 119.914 -0.212 0.000 2.530 80 V HA 0.044 4.164 4.120 -0.000 0.000 0.282 80 V C 1.554 177.541 176.094 -0.178 0.000 1.048 80 V CA -0.015 62.145 62.300 -0.234 0.000 0.997 80 V CB 0.296 32.081 31.823 -0.063 0.000 0.987 80 V HN 0.632 nan 8.190 nan 0.000 0.477 81 H N 3.010 122.134 119.070 0.090 0.000 2.476 81 H HA 0.404 4.960 4.556 -0.000 0.000 0.292 81 H C 0.900 176.344 175.328 0.193 0.000 1.019 81 H CA 0.955 57.086 56.048 0.138 0.000 1.330 81 H CB 0.892 30.745 29.762 0.152 0.000 1.451 81 H HN 0.751 nan 8.280 nan 0.000 0.535 82 G N 0.001 109.024 108.800 0.371 0.000 2.451 82 G HA2 0.391 4.350 3.960 -0.000 0.000 0.292 82 G HA3 0.391 4.350 3.960 -0.000 0.000 0.292 82 G C -1.064 174.067 174.900 0.385 0.000 1.427 82 G CA -0.257 45.072 45.100 0.381 0.000 0.792 82 G HN 0.288 nan 8.290 nan 0.000 0.498 83 T N -2.007 112.699 114.554 0.253 0.000 2.916 83 T HA 0.827 5.177 4.350 -0.000 0.000 0.292 83 T C -0.720 173.857 174.700 -0.206 0.000 1.055 83 T CA -0.807 61.315 62.100 0.036 0.000 1.009 83 T CB 2.188 71.066 68.868 0.016 0.000 1.118 83 T HN 1.223 nan 8.240 nan 0.000 0.497 84 I N 0.647 121.004 120.570 -0.355 0.000 2.722 84 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 84 I C -0.775 175.109 176.117 -0.390 0.000 1.267 84 I CA -1.100 59.919 61.300 -0.468 0.000 1.036 84 I CB 1.808 39.327 38.000 -0.803 0.000 1.281 84 I HN 1.113 nan 8.210 nan 0.000 0.423 85 A N 7.314 129.957 122.820 -0.295 0.000 2.354 85 A HA 0.689 5.008 4.320 -0.000 0.000 0.269 85 A C -0.746 176.638 177.584 -0.334 0.000 1.109 85 A CA -0.168 51.707 52.037 -0.271 0.000 0.800 85 A CB 0.302 19.198 19.000 -0.173 0.000 1.045 85 A HN 0.580 nan 8.150 nan 0.000 0.489 86 I N 4.304 124.646 120.570 -0.380 0.000 2.354 86 I HA 0.319 4.488 4.170 -0.000 0.000 0.286 86 I C -1.942 174.029 176.117 -0.242 0.000 1.007 86 I CA -1.781 59.279 61.300 -0.399 0.000 1.167 86 I CB 1.872 39.455 38.000 -0.694 0.000 1.320 86 I HN 0.507 nan 8.210 nan 0.000 0.458 87 P HA 0.254 nan 4.420 nan 0.000 0.276 87 P C -0.547 176.667 177.300 -0.143 0.000 1.252 87 P CA -0.504 62.511 63.100 -0.141 0.000 0.802 87 P CB 0.922 32.551 31.700 -0.118 0.000 1.035 88 A N 1.333 124.070 122.820 -0.138 0.000 2.511 88 A HA 0.300 4.620 4.320 -0.000 0.000 0.242 88 A C 1.299 178.786 177.584 -0.162 0.000 1.069 88 A CA 0.575 52.511 52.037 -0.168 0.000 0.763 88 A CB -0.633 18.273 19.000 -0.158 0.000 1.001 88 A HN 0.676 nan 8.150 nan 0.000 0.498 89 T N -1.158 113.276 114.554 -0.200 0.000 3.010 89 T HA 0.473 4.822 4.350 -0.000 0.000 0.257 89 T C 1.213 175.807 174.700 -0.177 0.000 1.020 89 T CA 0.976 62.970 62.100 -0.177 0.000 0.938 89 T CB 0.357 69.102 68.868 -0.206 0.000 1.049 89 T HN 2.333 nan 8.240 nan 0.000 0.522 90 G N -0.053 108.620 108.800 -0.212 0.000 2.231 90 G HA2 0.276 4.236 3.960 -0.000 0.000 0.206 90 G HA3 0.276 4.236 3.960 -0.000 0.000 0.206 90 G C 0.429 175.192 174.900 -0.229 0.000 0.996 90 G CA -0.403 44.586 45.100 -0.186 0.000 0.645 90 G HN 1.520 nan 8.290 nan 0.000 0.498 91 G N -2.378 106.233 108.800 -0.314 0.000 2.387 91 G HA2 0.410 4.370 3.960 -0.000 0.000 0.294 91 G HA3 0.410 4.370 3.960 -0.000 0.000 0.294 91 G C 0.109 174.775 174.900 -0.391 0.000 1.509 91 G CA 0.135 45.029 45.100 -0.344 0.000 0.806 91 G HN 0.349 nan 8.290 nan 0.000 0.546 92 W N -0.480 120.692 121.300 -0.213 0.000 2.465 92 W HA 0.083 4.743 4.660 -0.000 0.000 0.268 92 W C 1.829 178.117 176.519 -0.386 0.000 1.242 92 W CA 0.607 57.790 57.345 -0.271 0.000 1.248 92 W CB 0.446 29.799 29.460 -0.178 0.000 1.118 92 W HN 0.286 nan 8.180 nan 0.000 0.587 93 Q N -0.329 119.412 119.800 -0.100 0.000 2.129 93 Q HA 0.162 4.502 4.340 -0.000 0.000 0.274 93 Q C -0.496 175.363 176.000 -0.234 0.000 0.854 93 Q CA 0.317 56.044 55.803 -0.126 0.000 1.123 93 Q CB 0.876 29.752 28.738 0.229 0.000 1.226 93 Q HN -0.112 nan 8.270 nan 0.000 0.454 94 T N 0.817 115.116 114.554 -0.424 0.000 2.770 94 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 94 T C -0.673 173.792 174.700 -0.391 0.000 0.997 94 T CA -0.303 61.649 62.100 -0.247 0.000 0.949 94 T CB 0.398 69.167 68.868 -0.165 0.000 0.941 94 T HN 0.111 nan 8.240 nan 0.000 0.457 95 W N 1.763 123.064 121.300 0.002 0.000 2.551 95 W HA 0.638 5.298 4.660 0.000 0.000 0.330 95 W C 0.610 177.112 176.519 -0.029 0.000 1.063 95 W CA -0.492 56.844 57.345 -0.015 0.000 1.222 95 W CB 1.722 31.177 29.460 -0.008 0.000 1.349 95 W HN 0.439 nan 8.180 nan 0.000 0.536 96 T N 0.891 115.555 114.554 0.183 0.000 2.843 96 T HA 0.532 4.882 4.350 -0.000 0.000 0.302 96 T C -1.043 173.683 174.700 0.044 0.000 1.232 96 T CA -0.515 61.638 62.100 0.087 0.000 1.009 96 T CB 1.248 70.128 68.868 0.021 0.000 1.254 96 T HN 0.194 nan 8.240 nan 0.000 0.504 97 T N 3.529 118.095 114.554 0.020 0.000 2.758 97 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 97 T C 0.072 174.777 174.700 0.008 0.000 0.981 97 T CA -0.510 61.580 62.100 -0.018 0.000 0.965 97 T CB -0.014 68.875 68.868 0.035 0.000 0.927 97 T HN 0.606 nan 8.240 nan 0.000 0.448 98 I N 1.320 121.898 120.570 0.014 0.000 2.863 98 I HA 0.827 4.997 4.170 -0.000 0.000 0.311 98 I C -0.630 175.547 176.117 0.100 0.000 1.026 98 I CA -1.244 60.074 61.300 0.030 0.000 1.077 98 I CB 1.900 39.884 38.000 -0.027 0.000 1.262 98 I HN 0.640 nan 8.210 nan 0.000 0.461 99 Q N 2.277 122.139 119.800 0.103 0.000 2.435 99 Q HA 0.551 4.891 4.340 -0.000 0.000 0.282 99 Q C -1.784 174.350 176.000 0.224 0.000 1.020 99 Q CA -0.891 55.007 55.803 0.157 0.000 0.820 99 Q CB 2.276 31.059 28.738 0.074 0.000 1.436 99 Q HN 0.927 nan 8.270 nan 0.000 0.395 100 H N -1.057 118.041 119.070 0.047 0.000 2.966 100 H HA 0.651 5.207 4.556 -0.000 0.000 0.330 100 H C -1.274 174.068 175.328 0.023 0.000 1.292 100 H CA -0.285 55.786 56.048 0.039 0.000 1.127 100 H CB 1.339 31.136 29.762 0.059 0.000 1.863 100 H HN 0.889 nan 8.280 nan 0.000 0.543 101 T N -0.639 113.896 114.554 -0.032 0.000 2.895 101 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 101 T C 0.223 174.832 174.700 -0.152 0.000 1.014 101 T CA -0.226 61.808 62.100 -0.110 0.000 1.037 101 T CB 1.245 70.096 68.868 -0.029 0.000 1.006 101 T HN 0.946 nan 8.240 nan 0.000 0.468 102 V N -0.420 119.434 119.914 -0.100 0.000 3.114 102 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 102 V C -0.853 175.277 176.094 0.059 0.000 1.168 102 V CA -1.342 60.957 62.300 -0.002 0.000 1.015 102 V CB 1.772 33.620 31.823 0.043 0.000 1.050 102 V HN 1.013 nan 8.190 nan 0.000 0.433 103 N N 1.576 120.327 118.700 0.084 0.000 2.479 103 N HA 0.684 5.424 4.740 -0.000 0.000 0.285 103 N C -1.094 174.460 175.510 0.073 0.000 1.075 103 N CA -0.372 52.736 53.050 0.097 0.000 0.967 103 N CB 0.969 39.508 38.487 0.087 0.000 1.137 103 N HN 0.857 nan 8.380 nan 0.000 0.472 104 L N 1.658 122.933 121.223 0.087 0.000 2.408 104 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 104 L C 0.035 176.951 176.870 0.077 0.000 0.986 104 L CA -1.095 53.714 54.840 -0.053 0.000 0.820 104 L CB 1.964 43.810 42.059 -0.355 0.000 1.303 104 L HN 0.637 nan 8.230 nan 0.000 0.411 105 S N 1.452 117.248 115.700 0.159 0.000 2.585 105 S HA 0.608 5.077 4.470 -0.000 0.000 0.273 105 S C 0.263 174.990 174.600 0.211 0.000 1.339 105 S CA -0.695 57.608 58.200 0.171 0.000 1.028 105 S CB 1.479 64.761 63.200 0.138 0.000 0.906 105 S HN 0.703 nan 8.310 nan 0.000 0.528 106 A N 2.014 124.905 122.820 0.118 0.000 2.483 106 A HA 0.638 4.958 4.320 -0.000 0.000 0.238 106 A C 1.152 178.771 177.584 0.059 0.000 1.070 106 A CA 0.370 52.461 52.037 0.090 0.000 0.770 106 A CB -1.006 18.031 19.000 0.060 0.000 1.008 106 A HN 2.404 nan 8.150 nan 0.000 0.497 107 G N -0.383 108.445 108.800 0.048 0.000 2.362 107 G HA2 0.250 4.210 3.960 -0.000 0.000 0.517 107 G HA3 0.250 4.210 3.960 -0.000 0.000 0.517 107 G C -0.005 174.882 174.900 -0.021 0.000 1.256 107 G CA -0.031 45.060 45.100 -0.015 0.000 1.027 107 G HN 1.699 nan 8.290 nan 0.000 0.491 108 S N 0.200 115.835 115.700 -0.108 0.000 2.499 108 S HA 0.599 5.069 4.470 -0.000 0.000 0.275 108 S C -0.065 174.355 174.600 -0.300 0.000 1.257 108 S CA -0.373 57.754 58.200 -0.122 0.000 1.050 108 S CB -0.027 63.112 63.200 -0.100 0.000 0.937 108 S HN 0.601 nan 8.310 nan 0.000 0.490 109 H N 3.480 122.369 119.070 -0.301 0.000 2.524 109 H HA 0.336 4.892 4.556 0.000 0.000 0.353 109 H C -0.595 174.396 175.328 -0.561 0.000 1.136 109 H CA -0.603 55.126 56.048 -0.531 0.000 1.193 109 H CB 1.559 30.718 29.762 -1.005 0.000 1.558 109 H HN 0.609 nan 8.280 nan 0.000 0.515 110 Q N 2.909 122.501 119.800 -0.347 0.000 2.381 110 Q HA 0.281 4.621 4.340 -0.000 0.000 0.263 110 Q C -0.828 175.101 176.000 -0.118 0.000 1.030 110 Q CA -0.385 55.308 55.803 -0.184 0.000 0.772 110 Q CB 1.314 30.006 28.738 -0.076 0.000 1.232 110 Q HN 0.396 nan 8.270 nan 0.000 0.476 111 F N 0.309 120.374 119.950 0.192 0.000 2.370 111 F HA 0.716 5.243 4.527 0.001 0.000 0.324 111 F C 1.164 177.123 175.800 0.265 0.000 1.116 111 F CA -0.533 57.563 58.000 0.161 0.000 1.123 111 F CB 1.372 40.506 39.000 0.223 0.000 1.238 111 F HN 0.463 nan 8.300 nan 0.000 0.536 112 G N 1.289 110.333 108.800 0.407 0.000 2.690 112 G HA2 0.709 4.669 3.960 -0.000 0.000 0.293 112 G HA3 0.709 4.669 3.960 -0.000 0.000 0.293 112 G C -1.861 173.285 174.900 0.409 0.000 1.399 112 G CA -0.685 44.635 45.100 0.367 0.000 0.890 112 G HN 0.530 nan 8.290 nan 0.000 0.485 113 I N 0.568 121.421 120.570 0.472 0.000 2.466 113 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 113 I C -0.609 175.743 176.117 0.392 0.000 1.026 113 I CA -0.943 60.645 61.300 0.480 0.000 1.078 113 I CB 2.522 40.883 38.000 0.602 0.000 1.249 113 I HN 0.342 nan 8.210 nan 0.000 0.429 114 K N 5.628 126.217 120.400 0.316 0.000 2.274 114 K HA 0.710 5.030 4.320 -0.000 0.000 0.262 114 K C -0.739 176.039 176.600 0.297 0.000 0.961 114 K CA -0.328 56.133 56.287 0.290 0.000 0.833 114 K CB 1.747 34.355 32.500 0.181 0.000 1.102 114 K HN 0.624 nan 8.250 nan 0.000 0.436 115 A N 4.504 127.515 122.820 0.318 0.000 2.347 115 A HA 0.230 4.550 4.320 -0.000 0.000 0.287 115 A C 0.090 177.820 177.584 0.242 0.000 1.199 115 A CA -0.457 51.797 52.037 0.361 0.000 0.851 115 A CB -0.006 19.170 19.000 0.293 0.000 1.118 115 A HN 0.926 nan 8.150 nan 0.000 0.525 116 N N 1.307 120.133 118.700 0.211 0.000 2.368 116 N HA 0.137 4.877 4.740 -0.000 0.000 0.176 116 N C 0.368 175.960 175.510 0.136 0.000 1.021 116 N CA 1.266 54.398 53.050 0.136 0.000 0.888 116 N CB 0.230 38.768 38.487 0.086 0.000 0.995 116 N HN 0.779 nan 8.380 nan 0.000 0.437 117 A N -0.190 122.747 122.820 0.195 0.000 2.520 117 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 117 A C 0.203 177.993 177.584 0.342 0.000 1.051 117 A CA -0.498 51.654 52.037 0.192 0.000 0.690 117 A CB 1.227 20.305 19.000 0.129 0.000 1.281 117 A HN 0.124 nan 8.150 nan 0.000 0.402 118 G N -0.320 108.615 108.800 0.225 0.000 2.509 118 G HA2 0.575 4.535 3.960 -0.000 0.000 0.269 118 G HA3 0.575 4.535 3.960 -0.000 0.000 0.269 118 G C 1.009 176.082 174.900 0.287 0.000 1.416 118 G CA -0.147 45.046 45.100 0.154 0.000 1.052 118 G HN 2.410 nan 8.290 nan 0.000 0.542 119 G N -2.339 106.569 108.800 0.180 0.000 2.148 119 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.203 119 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.203 119 G C 0.078 175.235 174.900 0.429 0.000 0.993 119 G CA 0.509 45.801 45.100 0.320 0.000 0.661 119 G HN 1.378 nan 8.290 nan 0.000 0.518 120 W N -0.115 121.324 121.300 0.231 0.000 3.083 120 W HA 0.727 5.386 4.660 -0.001 0.000 0.333 120 W C -0.754 175.874 176.519 0.181 0.000 1.217 120 W CA -1.828 55.624 57.345 0.179 0.000 1.170 120 W CB 0.264 29.737 29.460 0.022 0.000 1.437 120 W HN 0.035 nan 8.180 nan 0.000 0.557 121 N N 0.743 119.633 118.700 0.317 0.000 2.384 121 N HA 0.683 5.423 4.740 -0.000 0.000 0.301 121 N C -1.730 174.064 175.510 0.473 0.000 1.133 121 N CA -0.808 52.372 53.050 0.217 0.000 0.853 121 N CB 2.318 40.916 38.487 0.184 0.000 1.241 121 N HN 0.285 nan 8.380 nan 0.000 0.502 122 L N 1.954 123.455 121.223 0.463 0.000 2.406 122 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 122 L C 0.049 177.123 176.870 0.339 0.000 0.980 122 L CA -0.344 54.794 54.840 0.497 0.000 0.831 122 L CB 1.582 43.951 42.059 0.516 0.000 1.253 122 L HN 0.539 nan 8.230 nan 0.000 0.406 123 N N 4.397 123.173 118.700 0.127 0.000 2.333 123 N HA 0.168 4.908 4.740 -0.000 0.000 0.183 123 N C -0.868 174.683 175.510 0.068 0.000 1.030 123 N CA 1.132 54.095 53.050 -0.144 0.000 0.867 123 N CB 0.439 38.490 38.487 -0.727 0.000 1.027 123 N HN 0.615 nan 8.380 nan 0.000 0.435 124 W N -0.708 120.624 121.300 0.054 0.000 3.005 124 W HA 0.502 5.162 4.660 -0.000 0.000 0.343 124 W C -1.753 174.776 176.519 0.017 0.000 1.243 124 W CA -0.806 56.551 57.345 0.019 0.000 1.186 124 W CB 0.183 29.616 29.460 -0.045 0.000 1.453 124 W HN -0.316 nan 8.180 nan 0.000 0.575 125 I N 1.757 122.551 120.570 0.373 0.000 2.689 125 I HA 0.590 4.760 4.170 -0.000 0.000 0.299 125 I C -0.316 175.879 176.117 0.131 0.000 1.059 125 I CA -0.992 60.372 61.300 0.105 0.000 1.055 125 I CB 2.341 40.278 38.000 -0.105 0.000 1.243 125 I HN 0.447 nan 8.210 nan 0.000 0.425 126 R N 5.061 125.556 120.500 -0.009 0.000 2.574 126 R HA 0.724 5.064 4.340 -0.000 0.000 0.288 126 R C -1.798 174.395 176.300 -0.178 0.000 1.004 126 R CA -0.555 55.511 56.100 -0.058 0.000 0.895 126 R CB 1.592 31.901 30.300 0.014 0.000 1.191 126 R HN 0.625 nan 8.270 nan 0.000 0.444 127 I N 3.981 124.464 120.570 -0.145 0.000 2.354 127 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 127 I C -0.449 175.656 176.117 -0.020 0.000 0.989 127 I CA -0.757 60.465 61.300 -0.131 0.000 1.188 127 I CB 1.691 39.611 38.000 -0.133 0.000 1.342 127 I HN 0.505 nan 8.210 nan 0.000 0.457 128 N N 5.987 124.705 118.700 0.031 0.000 2.240 128 N HA 0.381 5.121 4.740 -0.000 0.000 0.302 128 N C -1.017 174.571 175.510 0.131 0.000 1.106 128 N CA -0.975 52.111 53.050 0.061 0.000 0.778 128 N CB 2.441 40.930 38.487 0.003 0.000 1.431 128 N HN 0.427 nan 8.380 nan 0.000 0.479 129 K N 0.209 120.662 120.400 0.089 0.000 2.319 129 K HA 0.080 4.400 4.320 -0.000 0.000 0.265 129 K C 1.146 177.677 176.600 -0.115 0.000 1.000 129 K CA 0.234 56.477 56.287 -0.074 0.000 0.943 129 K CB 0.552 33.042 32.500 -0.015 0.000 0.950 129 K HN 0.677 nan 8.250 nan 0.000 0.485 130 T N -2.796 111.642 114.554 -0.194 0.000 2.990 130 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 130 T C 0.561 175.234 174.700 -0.045 0.000 1.041 130 T CA 0.042 62.080 62.100 -0.104 0.000 1.010 130 T CB 0.046 68.844 68.868 -0.116 0.000 1.003 130 T HN 0.608 nan 8.240 nan 0.000 0.499 131 H N 0.000 118.968 119.070 -0.169 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 55.972 56.048 -0.127 0.000 1.023 131 H CB 0.000 29.665 29.762 -0.161 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496