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 1uyx_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 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 V N 3.602 123.508 119.914 -0.013 0.000 2.488 2 V HA 0.171 4.291 4.120 -0.000 0.000 0.277 2 V C 1.124 177.219 176.094 0.001 0.000 1.046 2 V CA -0.148 62.141 62.300 -0.019 0.000 0.986 2 V CB 0.879 32.669 31.823 -0.055 0.000 0.989 2 V HN 0.567 nan 8.190 nan 0.000 0.475 3 I N 3.244 123.826 120.570 0.019 0.000 2.429 3 I HA 0.261 4.431 4.170 -0.000 0.000 0.247 3 I C 0.995 177.119 176.117 0.011 0.000 1.099 3 I CA 1.169 62.488 61.300 0.031 0.000 1.422 3 I CB -0.316 37.714 38.000 0.050 0.000 1.112 3 I HN 0.712 nan 8.210 nan 0.000 0.430 4 A N -0.136 122.679 122.820 -0.008 0.000 2.589 4 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 4 A C -0.660 176.888 177.584 -0.060 0.000 1.062 4 A CA -0.338 51.690 52.037 -0.015 0.000 0.686 4 A CB 1.045 20.068 19.000 0.039 0.000 1.282 4 A HN 0.058 nan 8.150 nan 0.000 0.404 5 T N 2.082 116.585 114.554 -0.086 0.000 2.779 5 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 5 T C -0.477 174.180 174.700 -0.071 0.000 0.987 5 T CA 0.037 62.060 62.100 -0.129 0.000 0.966 5 T CB 0.441 69.156 68.868 -0.256 0.000 0.933 5 T HN 0.428 nan 8.240 nan 0.000 0.442 6 I N 3.479 124.025 120.570 -0.040 0.000 2.382 6 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 6 I C 0.099 176.244 176.117 0.046 0.000 1.002 6 I CA -1.024 60.255 61.300 -0.034 0.000 1.135 6 I CB 1.597 39.497 38.000 -0.167 0.000 1.288 6 I HN 0.321 nan 8.210 nan 0.000 0.448 7 Q N 4.045 123.897 119.800 0.086 0.000 2.311 7 Q HA 0.146 4.485 4.340 -0.000 0.000 0.272 7 Q C 1.050 177.182 176.000 0.220 0.000 1.012 7 Q CA 0.007 55.911 55.803 0.168 0.000 0.891 7 Q CB 1.404 30.211 28.738 0.115 0.000 1.201 7 Q HN 0.862 nan 8.270 nan 0.000 0.391 8 A N 3.797 126.784 122.820 0.278 0.000 1.972 8 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 8 A C 1.627 179.506 177.584 0.491 0.000 1.169 8 A CA 1.702 53.984 52.037 0.407 0.000 0.635 8 A CB -0.205 19.015 19.000 0.366 0.000 0.810 8 A HN 0.791 nan 8.150 nan 0.000 0.446 9 E N 0.213 120.578 120.200 0.276 0.000 2.418 9 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 9 E C -0.463 176.029 176.600 -0.180 0.000 1.026 9 E CA 0.932 57.387 56.400 0.092 0.000 0.862 9 E CB -0.445 29.291 29.700 0.060 0.000 0.799 9 E HN 0.429 nan 8.360 nan 0.000 0.518 10 D N 2.155 122.598 120.400 0.072 0.000 2.870 10 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 10 D C -0.342 176.076 176.300 0.196 0.000 1.234 10 D CA -0.031 54.008 54.000 0.064 0.000 0.844 10 D CB -0.761 40.119 40.800 0.134 0.000 1.051 10 D HN 0.474 nan 8.370 nan 0.000 0.469 11 H N -2.099 117.100 119.070 0.215 0.000 2.629 11 H HA 0.325 4.881 4.556 -0.000 0.000 0.357 11 H C 1.307 176.635 175.328 0.000 0.000 1.121 11 H CA -0.663 55.349 56.048 -0.061 0.000 1.406 11 H CB 0.822 30.413 29.762 -0.285 0.000 1.456 11 H HN -0.180 nan 8.280 nan 0.000 0.579 12 S N 0.863 116.646 115.700 0.138 0.000 2.470 12 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 12 S C 0.605 175.297 174.600 0.153 0.000 1.006 12 S CA 0.275 58.552 58.200 0.130 0.000 0.934 12 S CB 0.056 63.322 63.200 0.110 0.000 0.778 12 S HN 0.787 nan 8.310 nan 0.000 0.517 13 Q N 0.098 120.000 119.800 0.170 0.000 2.462 13 Q HA 0.520 4.860 4.340 -0.000 0.000 0.285 13 Q C -2.044 173.923 176.000 -0.055 0.000 1.035 13 Q CA -0.807 55.082 55.803 0.144 0.000 0.799 13 Q CB 1.764 30.665 28.738 0.273 0.000 1.452 13 Q HN 0.432 nan 8.270 nan 0.000 0.404 14 Q N -0.327 119.236 119.800 -0.395 0.000 2.630 14 Q HA 0.742 5.081 4.340 -0.000 0.000 0.295 14 Q C -1.813 173.469 176.000 -1.197 0.000 0.944 14 Q CA -0.763 54.513 55.803 -0.877 0.000 0.766 14 Q CB 2.044 30.222 28.738 -0.933 0.000 1.471 14 Q HN 0.319 nan 8.270 nan 0.000 0.416 15 S N -0.651 114.214 115.700 -1.393 0.000 2.619 15 S HA 0.651 5.121 4.470 -0.000 0.000 0.280 15 S C 0.258 174.498 174.600 -0.599 0.000 1.150 15 S CA 0.334 57.915 58.200 -1.033 0.000 0.978 15 S CB 0.735 63.102 63.200 -1.389 0.000 1.041 15 S HN 1.865 nan 8.310 nan 0.000 0.485 16 G N 2.882 111.461 108.800 -0.367 0.000 2.176 16 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 16 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 16 G C 0.292 175.083 174.900 -0.181 0.000 0.979 16 G CA 0.778 45.740 45.100 -0.231 0.000 0.641 16 G HN 1.499 nan 8.290 nan 0.000 0.530 17 T N -3.010 111.422 114.554 -0.204 0.000 2.905 17 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 17 T C -0.546 174.109 174.700 -0.075 0.000 1.031 17 T CA 0.319 62.344 62.100 -0.124 0.000 1.002 17 T CB 2.579 71.357 68.868 -0.150 0.000 1.200 17 T HN 0.988 nan 8.240 nan 0.000 0.560 18 Q N 0.131 119.937 119.800 0.011 0.000 2.353 18 Q HA 0.336 4.676 4.340 -0.000 0.000 0.275 18 Q C -1.370 174.689 176.000 0.097 0.000 1.029 18 Q CA -0.737 55.087 55.803 0.035 0.000 0.848 18 Q CB 2.439 31.163 28.738 -0.024 0.000 1.390 18 Q HN 0.856 nan 8.270 nan 0.000 0.401 19 Q N 1.949 121.804 119.800 0.093 0.000 2.354 19 Q HA 0.216 4.555 4.340 -0.000 0.000 0.244 19 Q C -1.096 174.958 176.000 0.090 0.000 0.969 19 Q CA 0.231 56.094 55.803 0.100 0.000 0.885 19 Q CB 0.802 29.588 28.738 0.080 0.000 1.241 19 Q HN 0.700 nan 8.270 nan 0.000 0.461 20 E N 0.886 121.142 120.200 0.094 0.000 2.430 20 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 20 E C -1.340 175.313 176.600 0.088 0.000 1.003 20 E CA -0.953 55.499 56.400 0.088 0.000 0.801 20 E CB 1.051 30.809 29.700 0.097 0.000 1.313 20 E HN 0.404 nan 8.360 nan 0.000 0.459 21 T N 1.487 116.088 114.554 0.079 0.000 2.916 21 T HA 0.187 4.536 4.350 -0.000 0.000 0.303 21 T C -0.213 174.553 174.700 0.111 0.000 1.025 21 T CA 0.285 62.431 62.100 0.077 0.000 1.142 21 T CB 0.948 69.854 68.868 0.063 0.000 0.947 21 T HN 0.447 nan 8.240 nan 0.000 0.544 22 T N 1.019 115.632 114.554 0.097 0.000 2.888 22 T HA 0.427 4.776 4.350 -0.000 0.000 0.284 22 T C 1.210 175.969 174.700 0.098 0.000 1.017 22 T CA -0.714 61.466 62.100 0.133 0.000 1.022 22 T CB 0.914 69.781 68.868 -0.001 0.000 1.013 22 T HN 0.672 nan 8.240 nan 0.000 0.465 23 T N 0.686 115.346 114.554 0.177 0.000 3.105 23 T HA 0.215 4.565 4.350 -0.000 0.000 0.253 23 T C 0.475 175.239 174.700 0.107 0.000 1.047 23 T CA -0.480 61.702 62.100 0.137 0.000 0.944 23 T CB -0.142 68.825 68.868 0.165 0.000 1.016 23 T HN 0.542 nan 8.240 nan 0.000 0.544 24 D N 2.731 123.111 120.400 -0.033 0.000 2.390 24 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 24 D C 0.031 176.279 176.300 -0.085 0.000 1.189 24 D CA 0.396 54.264 54.000 -0.221 0.000 0.887 24 D CB 0.703 40.944 40.800 -0.931 0.000 1.198 24 D HN 0.139 nan 8.370 nan 0.000 0.444 25 T N 1.791 116.329 114.554 -0.026 0.000 2.849 25 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 25 T C 1.244 175.943 174.700 -0.001 0.000 1.010 25 T CA 0.878 62.985 62.100 0.012 0.000 1.161 25 T CB 0.121 69.017 68.868 0.047 0.000 0.989 25 T HN 0.633 nan 8.240 nan 0.000 0.523 26 G N 2.197 110.995 108.800 -0.003 0.000 2.217 26 G HA2 0.028 3.988 3.960 -0.000 0.000 0.246 26 G HA3 0.028 3.988 3.960 -0.000 0.000 0.246 26 G C 0.874 175.766 174.900 -0.013 0.000 0.990 26 G CA 0.259 45.352 45.100 -0.011 0.000 0.627 26 G HN 1.764 nan 8.290 nan 0.000 0.522 27 G N -0.350 108.440 108.800 -0.017 0.000 2.574 27 G HA2 0.341 4.300 3.960 -0.000 0.000 0.282 27 G HA3 0.341 4.300 3.960 -0.000 0.000 0.282 27 G C 1.391 176.284 174.900 -0.013 0.000 1.257 27 G CA 1.921 47.015 45.100 -0.010 0.000 0.956 27 G HN 2.788 nan 8.290 nan 0.000 0.560 28 G N -1.466 107.336 108.800 0.003 0.000 2.498 28 G HA2 0.194 4.154 3.960 -0.000 0.000 0.251 28 G HA3 0.194 4.154 3.960 -0.000 0.000 0.251 28 G C -0.158 174.754 174.900 0.020 0.000 1.170 28 G CA 1.138 46.244 45.100 0.010 0.000 0.944 28 G HN 1.565 nan 8.290 nan 0.000 0.567 29 K N 1.047 121.463 120.400 0.028 0.000 2.443 29 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 29 K C -0.102 176.533 176.600 0.057 0.000 0.972 29 K CA -0.368 55.948 56.287 0.049 0.000 0.833 29 K CB 1.955 34.488 32.500 0.055 0.000 1.317 29 K HN 1.056 nan 8.250 nan 0.000 0.441 30 N N -2.105 116.655 118.700 0.100 0.000 2.381 30 N HA 0.447 5.187 4.740 -0.000 0.000 0.294 30 N C -1.011 174.599 175.510 0.168 0.000 1.216 30 N CA -0.871 52.269 53.050 0.150 0.000 0.803 30 N CB 1.163 39.809 38.487 0.265 0.000 1.372 30 N HN 0.080 nan 8.380 nan 0.000 0.500 31 V N 0.105 120.133 119.914 0.190 0.000 2.498 31 V HA 0.707 4.827 4.120 -0.000 0.000 0.279 31 V C 0.931 177.058 176.094 0.055 0.000 1.048 31 V CA 0.064 62.447 62.300 0.140 0.000 0.967 31 V CB 0.420 32.339 31.823 0.160 0.000 0.988 31 V HN 0.926 nan 8.190 nan 0.000 0.473 32 G N 1.906 110.702 108.800 -0.006 0.000 3.105 32 G HA2 0.540 4.500 3.960 -0.000 0.000 0.277 32 G HA3 0.540 4.500 3.960 -0.000 0.000 0.277 32 G C -0.959 173.853 174.900 -0.147 0.000 1.375 32 G CA -0.833 44.159 45.100 -0.179 0.000 0.962 32 G HN 0.605 nan 8.290 nan 0.000 0.541 33 Y N -1.555 118.569 120.300 -0.294 0.000 3.168 33 Y HA -0.184 4.366 4.550 -0.001 0.000 0.207 33 Y C 0.592 176.336 175.900 -0.261 0.000 1.280 33 Y CA 0.134 58.073 58.100 -0.268 0.000 1.235 33 Y CB -1.806 36.528 38.460 -0.210 0.000 1.370 33 Y HN 0.306 nan 8.280 nan 0.000 0.537 34 I N 1.486 121.874 120.570 -0.304 0.000 2.342 34 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 34 I C 0.167 176.125 176.117 -0.266 0.000 1.010 34 I CA -0.032 61.038 61.300 -0.383 0.000 1.308 34 I CB 1.171 38.672 38.000 -0.832 0.000 1.400 34 I HN 0.191 nan 8.210 nan 0.000 0.488 35 D N 3.667 123.980 120.400 -0.145 0.000 2.559 35 D HA 0.531 5.170 4.640 -0.000 0.000 0.250 35 D C -0.534 175.776 176.300 0.016 0.000 1.135 35 D CA -0.639 53.336 54.000 -0.042 0.000 0.955 35 D CB 1.344 42.131 40.800 -0.022 0.000 1.442 35 D HN 0.603 nan 8.370 nan 0.000 0.471 36 A N 0.345 123.199 122.820 0.058 0.000 2.566 36 A HA 0.424 4.744 4.320 -0.000 0.000 0.245 36 A C 1.452 179.080 177.584 0.074 0.000 1.056 36 A CA 1.068 53.155 52.037 0.083 0.000 0.757 36 A CB -0.862 18.182 19.000 0.074 0.000 0.979 36 A HN 1.050 nan 8.150 nan 0.000 0.508 37 G N 2.265 111.130 108.800 0.108 0.000 2.254 37 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.225 37 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.225 37 G C 0.033 175.036 174.900 0.172 0.000 1.003 37 G CA 0.278 45.457 45.100 0.132 0.000 0.622 37 G HN 0.814 nan 8.290 nan 0.000 0.507 38 D N 0.953 121.403 120.400 0.083 0.000 2.382 38 D HA 0.549 5.189 4.640 -0.000 0.000 0.240 38 D C 0.862 177.245 176.300 0.138 0.000 1.146 38 D CA 0.865 54.854 54.000 -0.019 0.000 0.897 38 D CB 0.328 41.067 40.800 -0.101 0.000 1.197 38 D HN 0.661 nan 8.370 nan 0.000 0.432 39 W N -0.053 121.233 121.300 -0.025 0.000 3.074 39 W HA 0.581 5.241 4.660 -0.001 0.000 0.332 39 W C -2.176 174.300 176.519 -0.071 0.000 1.253 39 W CA -0.921 56.423 57.345 -0.002 0.000 1.180 39 W CB 0.490 29.958 29.460 0.013 0.000 1.445 39 W HN 0.097 nan 8.180 nan 0.000 0.573 40 L N 2.702 124.160 121.223 0.392 0.000 2.409 40 L HA 0.433 4.772 4.340 -0.000 0.000 0.272 40 L C -0.075 176.877 176.870 0.137 0.000 0.980 40 L CA -0.604 54.298 54.840 0.104 0.000 0.826 40 L CB 1.980 44.111 42.059 0.118 0.000 1.268 40 L HN 0.455 nan 8.230 nan 0.000 0.407 41 S N 1.353 117.060 115.700 0.011 0.000 2.454 41 S HA 0.539 5.009 4.470 -0.000 0.000 0.306 41 S C -0.537 173.854 174.600 -0.348 0.000 1.100 41 S CA -0.309 57.877 58.200 -0.023 0.000 1.087 41 S CB 0.623 63.922 63.200 0.166 0.000 1.019 41 S HN 0.469 nan 8.310 nan 0.000 0.480 42 Y N 3.105 123.574 120.300 0.282 0.000 2.720 42 Y HA 0.386 4.936 4.550 -0.001 0.000 0.277 42 Y C 1.715 177.718 175.900 0.172 0.000 1.144 42 Y CA -0.202 58.050 58.100 0.253 0.000 1.221 42 Y CB -0.175 38.473 38.460 0.312 0.000 1.163 42 Y HN 0.817 nan 8.280 nan 0.000 0.537 43 A N 0.230 123.155 122.820 0.175 0.000 2.019 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 43 A C 2.445 180.085 177.584 0.093 0.000 1.164 43 A CA 1.776 53.874 52.037 0.103 0.000 0.644 43 A CB -0.937 18.096 19.000 0.054 0.000 0.805 43 A HN 0.581 nan 8.150 nan 0.000 0.449 44 G N -0.688 108.181 108.800 0.114 0.000 2.534 44 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 44 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 44 G C 0.865 175.826 174.900 0.101 0.000 1.128 44 G CA 1.382 46.539 45.100 0.095 0.000 0.784 44 G HN 0.779 nan 8.290 nan 0.000 0.542 45 T N -0.048 114.591 114.554 0.143 0.000 3.331 45 T HA 0.560 4.910 4.350 -0.000 0.000 0.381 45 T C -2.970 171.801 174.700 0.119 0.000 1.656 45 T CA -1.964 60.215 62.100 0.131 0.000 1.453 45 T CB 2.036 71.004 68.868 0.167 0.000 1.066 45 T HN -0.133 nan 8.240 nan 0.000 0.655 46 P HA 0.321 nan 4.420 nan 0.000 0.269 46 P C -0.529 176.786 177.300 0.026 0.000 1.209 46 P CA -0.449 62.657 63.100 0.010 0.000 0.776 46 P CB 0.732 32.418 31.700 -0.023 0.000 0.876 47 V N 3.229 123.143 119.914 0.000 0.000 2.555 47 V HA 0.297 4.416 4.120 -0.000 0.000 0.302 47 V C 0.259 176.372 176.094 0.032 0.000 1.038 47 V CA -0.714 61.624 62.300 0.063 0.000 0.887 47 V CB 1.699 33.657 31.823 0.224 0.000 0.991 47 V HN 0.554 nan 8.190 nan 0.000 0.434 48 N N 4.329 123.051 118.700 0.038 0.000 2.419 48 N HA 0.311 5.050 4.740 -0.000 0.000 0.264 48 N C -1.156 174.368 175.510 0.024 0.000 1.031 48 N CA -0.467 52.601 53.050 0.030 0.000 0.951 48 N CB 1.098 39.597 38.487 0.021 0.000 1.101 48 N HN 0.418 nan 8.380 nan 0.000 0.488 49 I N 6.515 127.102 120.570 0.028 0.000 2.312 49 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 49 I C -1.230 174.907 176.117 0.033 0.000 1.008 49 I CA -2.313 58.949 61.300 -0.063 0.000 1.226 49 I CB 1.217 39.111 38.000 -0.176 0.000 1.371 49 I HN 0.395 nan 8.210 nan 0.000 0.468 50 P HA -0.042 nan 4.420 nan 0.000 0.222 50 P C 0.056 177.422 177.300 0.110 0.000 1.153 50 P CA 0.818 63.974 63.100 0.094 0.000 0.798 50 P CB 0.502 32.264 31.700 0.103 0.000 0.796 51 S N -2.601 113.203 115.700 0.174 0.000 2.537 51 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 51 S C -0.576 174.157 174.600 0.222 0.000 1.148 51 S CA -0.724 57.570 58.200 0.156 0.000 0.868 51 S CB 1.139 64.409 63.200 0.118 0.000 1.115 51 S HN -0.121 nan 8.310 nan 0.000 0.461 52 S N 1.176 116.969 115.700 0.156 0.000 2.549 52 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 52 S C 0.767 175.465 174.600 0.163 0.000 1.320 52 S CA 0.569 58.870 58.200 0.167 0.000 1.058 52 S CB 0.376 63.641 63.200 0.108 0.000 0.882 52 S HN 1.622 nan 8.310 nan 0.000 0.498 53 G N 1.367 110.288 108.800 0.202 0.000 2.356 53 G HA2 0.208 4.168 3.960 -0.000 0.000 0.266 53 G HA3 0.208 4.168 3.960 -0.000 0.000 0.266 53 G C -0.894 174.051 174.900 0.074 0.000 1.312 53 G CA -0.657 44.494 45.100 0.084 0.000 0.922 53 G HN 0.681 nan 8.290 nan 0.000 0.480 54 S N -0.454 115.176 115.700 -0.115 0.000 2.499 54 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 54 S C -1.056 173.287 174.600 -0.428 0.000 1.257 54 S CA -0.261 57.858 58.200 -0.136 0.000 1.050 54 S CB -0.063 63.066 63.200 -0.119 0.000 0.937 54 S HN 0.473 nan 8.310 nan 0.000 0.490 55 Y N 2.922 123.181 120.300 -0.069 0.000 2.462 55 Y HA 0.535 5.085 4.550 0.000 0.000 0.346 55 Y C -0.252 175.568 175.900 -0.133 0.000 0.976 55 Y CA -0.991 57.052 58.100 -0.094 0.000 1.044 55 Y CB 1.447 39.844 38.460 -0.104 0.000 1.230 55 Y HN 0.543 nan 8.280 nan 0.000 0.455 56 L N 4.817 126.029 121.223 -0.018 0.000 2.264 56 L HA 0.520 4.859 4.340 -0.000 0.000 0.289 56 L C -1.248 175.536 176.870 -0.145 0.000 1.044 56 L CA -0.294 54.498 54.840 -0.079 0.000 0.807 56 L CB 0.130 42.155 42.059 -0.057 0.000 1.192 56 L HN 0.369 nan 8.230 nan 0.000 0.425 57 I N 4.575 124.987 120.570 -0.262 0.000 2.354 57 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 57 I C 0.037 175.910 176.117 -0.407 0.000 0.989 57 I CA -0.399 60.615 61.300 -0.477 0.000 1.188 57 I CB 1.113 38.632 38.000 -0.801 0.000 1.342 57 I HN 0.646 nan 8.210 nan 0.000 0.457 58 E N 5.629 125.554 120.200 -0.458 0.000 2.195 58 E HA 0.569 4.918 4.350 -0.000 0.000 0.271 58 E C -1.648 174.631 176.600 -0.535 0.000 0.923 58 E CA -0.612 55.619 56.400 -0.283 0.000 0.790 58 E CB 2.147 31.851 29.700 0.007 0.000 1.155 58 E HN 0.359 nan 8.360 nan 0.000 0.402 59 Y N 0.636 120.879 120.300 -0.095 0.000 2.361 59 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 59 Y C -0.174 175.527 175.900 -0.330 0.000 0.965 59 Y CA -1.130 56.866 58.100 -0.174 0.000 1.091 59 Y CB 1.518 39.897 38.460 -0.136 0.000 1.182 59 Y HN 0.305 nan 8.280 nan 0.000 0.450 60 R N 3.080 123.277 120.500 -0.506 0.000 2.196 60 R HA 0.644 4.984 4.340 -0.000 0.000 0.340 60 R C -1.450 174.858 176.300 0.012 0.000 1.043 60 R CA -0.598 55.124 56.100 -0.629 0.000 0.883 60 R CB 0.036 29.259 30.300 -1.795 0.000 1.078 60 R HN 0.591 nan 8.270 nan 0.000 0.462 61 V N 0.729 120.779 119.914 0.228 0.000 3.040 61 V HA 1.020 5.140 4.120 -0.000 0.000 0.312 61 V C -0.803 175.301 176.094 0.018 0.000 1.115 61 V CA -0.961 61.503 62.300 0.273 0.000 0.998 61 V CB 1.990 33.860 31.823 0.079 0.000 1.042 61 V HN 0.763 nan 8.190 nan 0.000 0.433 62 A N 1.652 124.277 122.820 -0.326 0.000 2.449 62 A HA 0.941 5.260 4.320 -0.000 0.000 0.302 62 A C -0.533 176.891 177.584 -0.267 0.000 1.048 62 A CA -0.159 51.504 52.037 -0.624 0.000 0.708 62 A CB 1.938 20.029 19.000 -1.514 0.000 1.274 62 A HN 1.859 nan 8.150 nan 0.000 0.410 63 S N 0.495 115.998 115.700 -0.329 0.000 2.592 63 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 63 S C 0.312 174.543 174.600 -0.615 0.000 1.169 63 S CA -0.244 57.726 58.200 -0.383 0.000 0.958 63 S CB 1.762 64.863 63.200 -0.165 0.000 1.095 63 S HN 0.854 nan 8.310 nan 0.000 0.471 64 Q N 3.562 122.689 119.800 -1.122 0.000 2.046 64 Q HA 0.122 4.462 4.340 -0.000 0.000 0.200 64 Q C 0.912 176.607 176.000 -0.508 0.000 0.975 64 Q CA 2.153 57.397 55.803 -0.932 0.000 0.836 64 Q CB 0.056 27.981 28.738 -1.356 0.000 0.896 64 Q HN 0.729 nan 8.270 nan 0.000 0.428 65 N N -0.983 117.462 118.700 -0.424 0.000 2.171 65 N HA 0.223 4.962 4.740 -0.000 0.000 0.212 65 N C 0.124 175.541 175.510 -0.155 0.000 1.184 65 N CA 0.758 53.671 53.050 -0.228 0.000 0.888 65 N CB 1.371 39.763 38.487 -0.158 0.000 1.038 65 N HN 0.330 nan 8.380 nan 0.000 0.517 66 G N 0.486 109.190 108.800 -0.160 0.000 2.698 66 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.233 66 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.233 66 G C 0.613 175.487 174.900 -0.044 0.000 1.352 66 G CA 0.063 45.102 45.100 -0.103 0.000 0.879 66 G HN 0.800 nan 8.290 nan 0.000 0.567 67 G N -2.113 106.661 108.800 -0.044 0.000 2.195 67 G HA2 0.279 4.239 3.960 -0.000 0.000 0.246 67 G HA3 0.279 4.239 3.960 -0.000 0.000 0.246 67 G C 1.594 176.503 174.900 0.015 0.000 0.984 67 G CA 1.122 46.214 45.100 -0.013 0.000 0.633 67 G HN 2.482 nan 8.290 nan 0.000 0.525 68 G N -0.156 108.655 108.800 0.018 0.000 2.537 68 G HA2 0.731 4.691 3.960 -0.000 0.000 0.273 68 G HA3 0.731 4.691 3.960 -0.000 0.000 0.273 68 G C 0.166 174.955 174.900 -0.186 0.000 1.189 68 G CA 0.956 46.082 45.100 0.043 0.000 0.881 68 G HN 1.757 nan 8.290 nan 0.000 0.535 69 S N -0.922 114.689 115.700 -0.147 0.000 2.547 69 S HA 0.678 5.147 4.470 -0.000 0.000 0.270 69 S C -1.039 173.465 174.600 -0.160 0.000 1.150 69 S CA -0.830 57.221 58.200 -0.248 0.000 0.850 69 S CB 1.571 64.697 63.200 -0.124 0.000 1.118 69 S HN 1.505 nan 8.310 nan 0.000 0.461 70 L N -1.548 119.517 121.223 -0.264 0.000 2.359 70 L HA 0.995 5.335 4.340 -0.000 0.000 0.256 70 L C -0.753 176.095 176.870 -0.036 0.000 1.026 70 L CA -0.591 54.201 54.840 -0.080 0.000 0.828 70 L CB 1.538 43.504 42.059 -0.155 0.000 1.406 70 L HN 0.649 nan 8.230 nan 0.000 0.413 71 T N 1.735 116.350 114.554 0.101 0.000 2.792 71 T HA 0.551 4.900 4.350 -0.000 0.000 0.280 71 T C -1.188 173.682 174.700 0.282 0.000 0.990 71 T CA 0.102 62.294 62.100 0.153 0.000 0.960 71 T CB 0.724 69.659 68.868 0.113 0.000 0.939 71 T HN 0.487 nan 8.240 nan 0.000 0.439 72 F N 4.705 124.766 119.950 0.185 0.000 2.410 72 F HA 0.573 5.099 4.527 -0.000 0.000 0.349 72 F C 0.368 176.279 175.800 0.185 0.000 1.117 72 F CA -0.947 57.209 58.000 0.261 0.000 1.104 72 F CB 0.570 39.790 39.000 0.367 0.000 1.122 72 F HN 0.726 nan 8.300 nan 0.000 0.483 73 E N 3.253 123.267 120.200 -0.310 0.000 2.425 73 E HA 0.346 4.696 4.350 -0.000 0.000 0.272 73 E C -1.478 174.960 176.600 -0.270 0.000 1.061 73 E CA -1.113 55.023 56.400 -0.440 0.000 0.877 73 E CB 1.108 30.687 29.700 -0.203 0.000 1.590 73 E HN 0.310 nan 8.360 nan 0.000 0.462 74 E N 0.278 120.345 120.200 -0.222 0.000 2.343 74 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 74 E C -0.339 176.235 176.600 -0.043 0.000 1.047 74 E CA -0.291 56.103 56.400 -0.009 0.000 0.874 74 E CB 1.391 31.086 29.700 -0.008 0.000 1.033 74 E HN 0.585 nan 8.360 nan 0.000 0.409 75 A N 1.193 124.010 122.820 -0.005 0.000 2.567 75 A HA 0.346 4.666 4.320 -0.000 0.000 0.240 75 A C 1.288 178.795 177.584 -0.129 0.000 1.053 75 A CA 1.068 53.072 52.037 -0.055 0.000 0.755 75 A CB -0.450 18.542 19.000 -0.014 0.000 0.978 75 A HN 0.783 nan 8.150 nan 0.000 0.507 76 G N 0.931 109.594 108.800 -0.228 0.000 2.254 76 G HA2 0.188 4.147 3.960 -0.000 0.000 0.225 76 G HA3 0.188 4.147 3.960 -0.000 0.000 0.225 76 G C 1.508 176.282 174.900 -0.210 0.000 1.003 76 G CA 0.923 45.883 45.100 -0.233 0.000 0.622 76 G HN 2.760 nan 8.290 nan 0.000 0.507 77 G N -1.163 107.532 108.800 -0.176 0.000 2.336 77 G HA2 0.451 4.411 3.960 -0.000 0.000 0.194 77 G HA3 0.451 4.411 3.960 -0.000 0.000 0.194 77 G C 0.418 175.248 174.900 -0.117 0.000 0.999 77 G CA 1.159 46.173 45.100 -0.143 0.000 0.669 77 G HN 2.442 nan 8.290 nan 0.000 0.482 78 A N 0.443 123.195 122.820 -0.113 0.000 2.547 78 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 78 A C -2.833 174.699 177.584 -0.087 0.000 1.056 78 A CA -0.768 51.210 52.037 -0.100 0.000 0.688 78 A CB 1.708 20.668 19.000 -0.066 0.000 1.282 78 A HN 0.327 nan 8.150 nan 0.000 0.400 79 P HA 0.388 nan 4.420 nan 0.000 0.274 79 P C -0.410 176.715 177.300 -0.292 0.000 1.231 79 P CA -0.144 62.897 63.100 -0.099 0.000 0.790 79 P CB 0.843 32.551 31.700 0.012 0.000 0.951 80 V N 3.652 123.445 119.914 -0.202 0.000 2.530 80 V HA 0.044 4.164 4.120 -0.000 0.000 0.282 80 V C 1.559 177.557 176.094 -0.161 0.000 1.048 80 V CA -0.036 62.130 62.300 -0.223 0.000 0.997 80 V CB 0.304 32.093 31.823 -0.058 0.000 0.987 80 V HN 0.630 nan 8.190 nan 0.000 0.477 81 H N 3.033 122.160 119.070 0.095 0.000 2.451 81 H HA 0.399 4.954 4.556 -0.001 0.000 0.294 81 H C 0.914 176.362 175.328 0.200 0.000 1.028 81 H CA 0.955 57.089 56.048 0.145 0.000 1.349 81 H CB 0.849 30.708 29.762 0.162 0.000 1.444 81 H HN 0.752 nan 8.280 nan 0.000 0.538 82 G N -0.021 109.002 108.800 0.372 0.000 2.451 82 G HA2 0.389 4.349 3.960 -0.000 0.000 0.292 82 G HA3 0.389 4.349 3.960 -0.000 0.000 0.292 82 G C -1.070 174.059 174.900 0.382 0.000 1.427 82 G CA -0.263 45.069 45.100 0.387 0.000 0.792 82 G HN 0.292 nan 8.290 nan 0.000 0.498 83 T N -1.972 112.727 114.554 0.242 0.000 2.916 83 T HA 0.827 5.177 4.350 -0.000 0.000 0.292 83 T C -0.718 173.841 174.700 -0.234 0.000 1.055 83 T CA -0.802 61.310 62.100 0.021 0.000 1.009 83 T CB 2.175 71.048 68.868 0.009 0.000 1.118 83 T HN 1.250 nan 8.240 nan 0.000 0.497 84 I N 0.679 121.024 120.570 -0.375 0.000 2.722 84 I HA 0.638 4.807 4.170 -0.000 0.000 0.292 84 I C -0.834 175.043 176.117 -0.400 0.000 1.267 84 I CA -1.119 59.886 61.300 -0.491 0.000 1.036 84 I CB 1.833 39.334 38.000 -0.832 0.000 1.281 84 I HN 1.110 nan 8.210 nan 0.000 0.423 85 A N 7.310 129.947 122.820 -0.304 0.000 2.354 85 A HA 0.689 5.009 4.320 -0.000 0.000 0.269 85 A C -0.753 176.629 177.584 -0.337 0.000 1.109 85 A CA -0.206 51.666 52.037 -0.275 0.000 0.800 85 A CB 0.298 19.192 19.000 -0.176 0.000 1.045 85 A HN 0.575 nan 8.150 nan 0.000 0.489 86 I N 4.490 124.829 120.570 -0.385 0.000 2.328 86 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 86 I C -1.903 174.070 176.117 -0.241 0.000 1.012 86 I CA -1.760 59.300 61.300 -0.399 0.000 1.195 86 I CB 1.782 39.369 38.000 -0.689 0.000 1.350 86 I HN 0.507 nan 8.210 nan 0.000 0.464 87 P HA 0.246 nan 4.420 nan 0.000 0.276 87 P C -0.552 176.663 177.300 -0.143 0.000 1.244 87 P CA -0.506 62.509 63.100 -0.141 0.000 0.801 87 P CB 0.923 32.552 31.700 -0.118 0.000 1.006 88 A N 1.371 124.108 122.820 -0.138 0.000 2.511 88 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 88 A C 1.314 178.802 177.584 -0.161 0.000 1.069 88 A CA 0.595 52.532 52.037 -0.167 0.000 0.763 88 A CB -0.635 18.271 19.000 -0.156 0.000 1.001 88 A HN 0.679 nan 8.150 nan 0.000 0.498 89 T N -1.160 113.274 114.554 -0.199 0.000 2.985 89 T HA 0.479 4.829 4.350 -0.000 0.000 0.254 89 T C 1.216 175.812 174.700 -0.174 0.000 1.021 89 T CA 0.995 62.989 62.100 -0.176 0.000 0.957 89 T CB 0.396 69.141 68.868 -0.204 0.000 1.047 89 T HN 2.299 nan 8.240 nan 0.000 0.511 90 G N -0.016 108.659 108.800 -0.209 0.000 2.316 90 G HA2 0.282 4.242 3.960 -0.000 0.000 0.203 90 G HA3 0.282 4.242 3.960 -0.000 0.000 0.203 90 G C 0.420 175.183 174.900 -0.229 0.000 0.999 90 G CA -0.374 44.616 45.100 -0.182 0.000 0.649 90 G HN 1.469 nan 8.290 nan 0.000 0.489 91 G N -2.261 106.354 108.800 -0.309 0.000 2.466 91 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 91 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 91 G C 0.062 174.726 174.900 -0.394 0.000 1.460 91 G CA 0.127 45.019 45.100 -0.346 0.000 0.791 91 G HN 0.335 nan 8.290 nan 0.000 0.505 92 W N -0.498 120.673 121.300 -0.216 0.000 2.465 92 W HA 0.087 4.746 4.660 -0.000 0.000 0.268 92 W C 1.807 178.091 176.519 -0.392 0.000 1.242 92 W CA 0.570 57.750 57.345 -0.275 0.000 1.248 92 W CB 0.458 29.811 29.460 -0.179 0.000 1.118 92 W HN 0.273 nan 8.180 nan 0.000 0.587 93 Q N -0.340 119.397 119.800 -0.105 0.000 2.129 93 Q HA 0.160 4.500 4.340 -0.000 0.000 0.274 93 Q C -0.502 175.358 176.000 -0.234 0.000 0.854 93 Q CA 0.315 56.044 55.803 -0.123 0.000 1.123 93 Q CB 0.899 29.780 28.738 0.238 0.000 1.226 93 Q HN -0.113 nan 8.270 nan 0.000 0.454 94 T N 0.809 115.104 114.554 -0.432 0.000 2.770 94 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 94 T C -0.667 173.800 174.700 -0.388 0.000 0.997 94 T CA -0.308 61.644 62.100 -0.246 0.000 0.949 94 T CB 0.407 69.177 68.868 -0.164 0.000 0.941 94 T HN 0.108 nan 8.240 nan 0.000 0.457 95 W N 1.711 123.011 121.300 0.001 0.000 2.551 95 W HA 0.647 5.307 4.660 -0.000 0.000 0.330 95 W C 0.604 177.105 176.519 -0.031 0.000 1.063 95 W CA -0.494 56.840 57.345 -0.017 0.000 1.222 95 W CB 1.715 31.168 29.460 -0.011 0.000 1.349 95 W HN 0.436 nan 8.180 nan 0.000 0.536 96 T N 0.809 115.472 114.554 0.181 0.000 2.868 96 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 96 T C -1.058 173.667 174.700 0.041 0.000 1.224 96 T CA -0.520 61.631 62.100 0.085 0.000 1.012 96 T CB 1.220 70.100 68.868 0.019 0.000 1.221 96 T HN 0.202 nan 8.240 nan 0.000 0.499 97 T N 3.636 118.202 114.554 0.020 0.000 2.758 97 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 97 T C 0.101 174.807 174.700 0.009 0.000 0.981 97 T CA -0.520 61.571 62.100 -0.016 0.000 0.965 97 T CB -0.004 68.888 68.868 0.039 0.000 0.927 97 T HN 0.607 nan 8.240 nan 0.000 0.448 98 I N 1.321 121.900 120.570 0.016 0.000 2.863 98 I HA 0.824 4.994 4.170 -0.000 0.000 0.311 98 I C -0.652 175.527 176.117 0.103 0.000 1.026 98 I CA -1.235 60.084 61.300 0.032 0.000 1.077 98 I CB 1.915 39.901 38.000 -0.024 0.000 1.262 98 I HN 0.649 nan 8.210 nan 0.000 0.461 99 Q N 2.398 122.261 119.800 0.105 0.000 2.435 99 Q HA 0.547 4.886 4.340 -0.000 0.000 0.282 99 Q C -1.799 174.336 176.000 0.226 0.000 1.020 99 Q CA -0.890 55.008 55.803 0.159 0.000 0.820 99 Q CB 2.264 31.044 28.738 0.071 0.000 1.436 99 Q HN 0.928 nan 8.270 nan 0.000 0.395 100 H N -1.029 118.065 119.070 0.041 0.000 2.990 100 H HA 0.628 5.184 4.556 -0.000 0.000 0.343 100 H C -1.286 174.052 175.328 0.018 0.000 1.270 100 H CA -0.272 55.796 56.048 0.033 0.000 1.118 100 H CB 1.387 31.181 29.762 0.054 0.000 1.861 100 H HN 0.887 nan 8.280 nan 0.000 0.544 101 T N -0.595 113.943 114.554 -0.026 0.000 2.902 101 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 101 T C 0.272 174.890 174.700 -0.137 0.000 1.009 101 T CA -0.213 61.824 62.100 -0.106 0.000 1.051 101 T CB 1.192 70.041 68.868 -0.031 0.000 0.999 101 T HN 0.931 nan 8.240 nan 0.000 0.474 102 V N -0.152 119.707 119.914 -0.092 0.000 3.114 102 V HA 0.640 4.759 4.120 -0.000 0.000 0.308 102 V C -0.687 175.448 176.094 0.068 0.000 1.168 102 V CA -1.298 61.006 62.300 0.007 0.000 1.015 102 V CB 1.994 33.845 31.823 0.047 0.000 1.050 102 V HN 1.095 nan 8.190 nan 0.000 0.433 103 N N 1.753 120.510 118.700 0.096 0.000 2.479 103 N HA 0.573 5.313 4.740 -0.000 0.000 0.285 103 N C -1.399 174.165 175.510 0.089 0.000 1.075 103 N CA -0.441 52.676 53.050 0.113 0.000 0.967 103 N CB 1.225 39.773 38.487 0.103 0.000 1.137 103 N HN 0.753 nan 8.380 nan 0.000 0.472 104 L N 1.857 123.147 121.223 0.111 0.000 2.408 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.268 104 L C 0.369 177.299 176.870 0.101 0.000 0.986 104 L CA -0.930 53.889 54.840 -0.035 0.000 0.820 104 L CB 2.038 43.894 42.059 -0.338 0.000 1.303 104 L HN 0.576 nan 8.230 nan 0.000 0.411 105 S N 1.443 117.248 115.700 0.175 0.000 2.592 105 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 105 S C 0.233 174.967 174.600 0.224 0.000 1.326 105 S CA -0.701 57.611 58.200 0.187 0.000 1.024 105 S CB 1.505 64.794 63.200 0.148 0.000 0.921 105 S HN 0.698 nan 8.310 nan 0.000 0.527 106 A N 1.949 124.849 122.820 0.134 0.000 2.445 106 A HA 0.655 4.975 4.320 -0.000 0.000 0.242 106 A C 1.121 178.739 177.584 0.057 0.000 1.075 106 A CA 0.353 52.451 52.037 0.102 0.000 0.777 106 A CB -0.950 18.095 19.000 0.075 0.000 1.013 106 A HN 2.365 nan 8.150 nan 0.000 0.493 107 G N -0.338 108.487 108.800 0.043 0.000 2.331 107 G HA2 0.268 4.228 3.960 -0.000 0.000 0.479 107 G HA3 0.268 4.228 3.960 -0.000 0.000 0.479 107 G C -0.038 174.835 174.900 -0.044 0.000 1.262 107 G CA -0.050 45.033 45.100 -0.027 0.000 1.029 107 G HN 1.654 nan 8.290 nan 0.000 0.487 108 S N 0.156 115.781 115.700 -0.126 0.000 2.523 108 S HA 0.599 5.068 4.470 -0.000 0.000 0.275 108 S C -0.105 174.301 174.600 -0.323 0.000 1.281 108 S CA -0.365 57.753 58.200 -0.137 0.000 1.050 108 S CB -0.013 63.123 63.200 -0.107 0.000 0.937 108 S HN 0.600 nan 8.310 nan 0.000 0.492 109 H N 3.463 122.353 119.070 -0.300 0.000 2.524 109 H HA 0.335 4.891 4.556 0.000 0.000 0.353 109 H C -0.622 174.372 175.328 -0.556 0.000 1.136 109 H CA -0.593 55.136 56.048 -0.532 0.000 1.193 109 H CB 1.582 30.732 29.762 -1.020 0.000 1.558 109 H HN 0.613 nan 8.280 nan 0.000 0.515 110 Q N 2.948 122.545 119.800 -0.337 0.000 2.381 110 Q HA 0.282 4.622 4.340 -0.000 0.000 0.263 110 Q C -0.815 175.117 176.000 -0.113 0.000 1.030 110 Q CA -0.389 55.311 55.803 -0.172 0.000 0.772 110 Q CB 1.324 30.019 28.738 -0.071 0.000 1.232 110 Q HN 0.396 nan 8.270 nan 0.000 0.476 111 F N 0.296 120.360 119.950 0.191 0.000 2.370 111 F HA 0.712 5.240 4.527 0.001 0.000 0.324 111 F C 1.164 177.119 175.800 0.259 0.000 1.116 111 F CA -0.501 57.592 58.000 0.156 0.000 1.123 111 F CB 1.379 40.504 39.000 0.210 0.000 1.238 111 F HN 0.463 nan 8.300 nan 0.000 0.536 112 G N 1.266 110.306 108.800 0.401 0.000 2.690 112 G HA2 0.713 4.673 3.960 -0.000 0.000 0.293 112 G HA3 0.713 4.673 3.960 -0.000 0.000 0.293 112 G C -1.874 173.271 174.900 0.408 0.000 1.399 112 G CA -0.686 44.636 45.100 0.370 0.000 0.890 112 G HN 0.527 nan 8.290 nan 0.000 0.485 113 I N 0.498 121.349 120.570 0.470 0.000 2.498 113 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 113 I C -0.617 175.733 176.117 0.388 0.000 1.032 113 I CA -0.942 60.644 61.300 0.477 0.000 1.073 113 I CB 2.555 40.916 38.000 0.601 0.000 1.251 113 I HN 0.345 nan 8.210 nan 0.000 0.426 114 K N 5.586 126.175 120.400 0.315 0.000 2.274 114 K HA 0.724 5.044 4.320 -0.000 0.000 0.262 114 K C -0.780 175.998 176.600 0.298 0.000 0.961 114 K CA -0.335 56.125 56.287 0.288 0.000 0.833 114 K CB 1.768 34.377 32.500 0.180 0.000 1.102 114 K HN 0.618 nan 8.250 nan 0.000 0.436 115 A N 4.432 127.442 122.820 0.316 0.000 2.354 115 A HA 0.241 4.560 4.320 -0.000 0.000 0.281 115 A C 0.073 177.803 177.584 0.242 0.000 1.174 115 A CA -0.461 51.794 52.037 0.362 0.000 0.828 115 A CB 0.015 19.191 19.000 0.293 0.000 1.099 115 A HN 0.923 nan 8.150 nan 0.000 0.516 116 N N 1.242 120.069 118.700 0.213 0.000 2.395 116 N HA 0.152 4.892 4.740 -0.000 0.000 0.175 116 N C 0.324 175.916 175.510 0.137 0.000 1.029 116 N CA 1.235 54.367 53.050 0.137 0.000 0.897 116 N CB 0.275 38.814 38.487 0.086 0.000 0.991 116 N HN 0.781 nan 8.380 nan 0.000 0.441 117 A N -0.145 122.794 122.820 0.198 0.000 2.547 117 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 117 A C 0.205 177.994 177.584 0.342 0.000 1.056 117 A CA -0.514 51.639 52.037 0.193 0.000 0.688 117 A CB 1.184 20.262 19.000 0.129 0.000 1.282 117 A HN 0.118 nan 8.150 nan 0.000 0.400 118 G N -0.240 108.694 108.800 0.222 0.000 2.494 118 G HA2 0.572 4.532 3.960 -0.000 0.000 0.270 118 G HA3 0.572 4.532 3.960 -0.000 0.000 0.270 118 G C 1.023 176.092 174.900 0.282 0.000 1.423 118 G CA -0.111 45.079 45.100 0.150 0.000 1.055 118 G HN 2.418 nan 8.290 nan 0.000 0.536 119 G N -2.353 106.554 108.800 0.180 0.000 2.148 119 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.203 119 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.203 119 G C 0.066 175.224 174.900 0.431 0.000 0.993 119 G CA 0.492 45.785 45.100 0.321 0.000 0.661 119 G HN 1.391 nan 8.290 nan 0.000 0.518 120 W N -0.127 121.311 121.300 0.229 0.000 3.083 120 W HA 0.725 5.385 4.660 -0.001 0.000 0.333 120 W C -0.781 175.843 176.519 0.175 0.000 1.217 120 W CA -1.805 55.645 57.345 0.176 0.000 1.170 120 W CB 0.270 29.742 29.460 0.021 0.000 1.437 120 W HN 0.036 nan 8.180 nan 0.000 0.557 121 N N 0.754 119.640 118.700 0.309 0.000 2.384 121 N HA 0.685 5.425 4.740 -0.000 0.000 0.301 121 N C -1.749 174.043 175.510 0.470 0.000 1.133 121 N CA -0.812 52.363 53.050 0.209 0.000 0.853 121 N CB 2.342 40.937 38.487 0.179 0.000 1.241 121 N HN 0.282 nan 8.380 nan 0.000 0.502 122 L N 1.996 123.495 121.223 0.460 0.000 2.406 122 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 122 L C 0.057 177.129 176.870 0.336 0.000 0.980 122 L CA -0.341 54.795 54.840 0.494 0.000 0.831 122 L CB 1.557 43.922 42.059 0.510 0.000 1.253 122 L HN 0.541 nan 8.230 nan 0.000 0.406 123 N N 4.440 123.215 118.700 0.124 0.000 2.349 123 N HA 0.163 4.903 4.740 -0.000 0.000 0.180 123 N C -0.874 174.679 175.510 0.071 0.000 1.024 123 N CA 1.124 54.088 53.050 -0.143 0.000 0.869 123 N CB 0.450 38.503 38.487 -0.723 0.000 1.022 123 N HN 0.614 nan 8.380 nan 0.000 0.433 124 W N -0.751 120.584 121.300 0.058 0.000 2.989 124 W HA 0.487 5.147 4.660 -0.000 0.000 0.344 124 W C -1.797 174.733 176.519 0.018 0.000 1.233 124 W CA -0.810 56.548 57.345 0.022 0.000 1.187 124 W CB 0.156 29.590 29.460 -0.042 0.000 1.443 124 W HN -0.321 nan 8.180 nan 0.000 0.573 125 I N 1.810 122.605 120.570 0.374 0.000 2.689 125 I HA 0.578 4.747 4.170 -0.000 0.000 0.299 125 I C -0.300 175.893 176.117 0.126 0.000 1.059 125 I CA -0.981 60.381 61.300 0.104 0.000 1.055 125 I CB 2.305 40.240 38.000 -0.108 0.000 1.243 125 I HN 0.444 nan 8.210 nan 0.000 0.425 126 R N 5.148 125.645 120.500 -0.004 0.000 2.575 126 R HA 0.738 5.077 4.340 -0.000 0.000 0.293 126 R C -1.760 174.429 176.300 -0.186 0.000 0.983 126 R CA -0.566 55.496 56.100 -0.063 0.000 0.887 126 R CB 1.536 31.841 30.300 0.008 0.000 1.184 126 R HN 0.627 nan 8.270 nan 0.000 0.445 127 I N 4.008 124.486 120.570 -0.154 0.000 2.354 127 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 127 I C -0.422 175.676 176.117 -0.032 0.000 0.989 127 I CA -0.690 60.525 61.300 -0.142 0.000 1.188 127 I CB 1.656 39.572 38.000 -0.139 0.000 1.342 127 I HN 0.508 nan 8.210 nan 0.000 0.457 128 N N 5.951 124.660 118.700 0.015 0.000 2.240 128 N HA 0.396 5.135 4.740 -0.000 0.000 0.302 128 N C -0.991 174.586 175.510 0.111 0.000 1.106 128 N CA -0.986 52.092 53.050 0.045 0.000 0.778 128 N CB 2.351 40.832 38.487 -0.010 0.000 1.431 128 N HN 0.424 nan 8.380 nan 0.000 0.479 129 K N 0.630 121.067 120.400 0.062 0.000 2.276 129 K HA 0.163 4.483 4.320 -0.000 0.000 0.259 129 K C 0.738 177.247 176.600 -0.151 0.000 1.001 129 K CA 0.095 56.319 56.287 -0.104 0.000 0.927 129 K CB 0.463 32.926 32.500 -0.061 0.000 0.969 129 K HN 0.631 nan 8.250 nan 0.000 0.490 130 T N 0.000 114.406 114.554 -0.247 0.000 3.816 130 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 130 T CA 0.000 62.001 62.100 -0.165 0.000 1.349 130 T CB 0.000 68.760 68.868 -0.180 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658