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 3ofx_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 1.591 121.189 119.600 -0.004 0.000 2.521 2 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 2 M C 1.675 177.973 176.300 -0.004 0.000 1.068 2 M CA 1.302 56.601 55.300 -0.003 0.000 1.060 2 M CB -0.649 31.950 32.600 -0.001 0.000 1.398 2 M HN 0.540 nan 8.290 nan 0.000 0.473 3 Q N 0.268 120.065 119.800 -0.006 0.000 2.291 3 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 3 Q C 0.230 176.225 176.000 -0.009 0.000 0.970 3 Q CA 0.736 56.535 55.803 -0.007 0.000 0.876 3 Q CB -0.011 28.722 28.738 -0.008 0.000 0.935 3 Q HN 0.362 nan 8.270 nan 0.000 0.455 4 D N -0.683 119.710 120.400 -0.011 0.000 2.330 4 D HA 0.103 4.743 4.640 -0.000 0.000 0.249 4 D C -2.095 174.198 176.300 -0.012 0.000 1.306 4 D CA -2.014 51.978 54.000 -0.014 0.000 0.956 4 D CB 1.316 42.104 40.800 -0.021 0.000 1.261 4 D HN -0.170 nan 8.370 nan 0.000 0.544 5 P HA -0.061 nan 4.420 nan 0.000 0.222 5 P C 1.607 178.902 177.300 -0.008 0.000 1.153 5 P CA 0.174 63.271 63.100 -0.005 0.000 0.798 5 P CB 0.726 32.425 31.700 -0.002 0.000 0.796 6 I N 0.924 121.486 120.570 -0.012 0.000 2.252 6 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 6 I C 2.566 178.670 176.117 -0.023 0.000 1.102 6 I CA 1.177 62.467 61.300 -0.016 0.000 1.385 6 I CB -2.080 35.908 38.000 -0.020 0.000 1.064 6 I HN -0.075 nan 8.210 nan 0.000 0.414 7 A N 0.293 123.096 122.820 -0.028 0.000 2.015 7 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 7 A C 2.151 179.721 177.584 -0.023 0.000 1.163 7 A CA 1.667 53.684 52.037 -0.032 0.000 0.646 7 A CB -0.612 18.367 19.000 -0.036 0.000 0.806 7 A HN 0.442 nan 8.150 nan 0.000 0.448 8 D N -0.332 120.059 120.400 -0.016 0.000 2.088 8 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 8 D C 1.932 178.228 176.300 -0.007 0.000 0.992 8 D CA 1.780 55.774 54.000 -0.009 0.000 0.831 8 D CB -0.316 40.482 40.800 -0.005 0.000 0.973 8 D HN 0.419 nan 8.370 nan 0.000 0.447 9 M N 0.408 120.005 119.600 -0.005 0.000 2.255 9 M HA -0.260 4.220 4.480 -0.000 0.000 0.260 9 M C 2.540 178.835 176.300 -0.008 0.000 1.069 9 M CA 1.574 56.873 55.300 -0.001 0.000 1.089 9 M CB -0.539 32.062 32.600 0.001 0.000 1.269 9 M HN 0.089 nan 8.290 nan 0.000 0.434 10 L N -0.747 120.465 121.223 -0.019 0.000 2.011 10 L HA -0.348 3.992 4.340 -0.000 0.000 0.225 10 L C 2.550 179.403 176.870 -0.028 0.000 1.084 10 L CA 2.497 57.319 54.840 -0.032 0.000 0.791 10 L CB -1.294 40.739 42.059 -0.043 0.000 0.898 10 L HN 0.519 nan 8.230 nan 0.000 0.440 11 T N -1.515 113.025 114.554 -0.023 0.000 2.904 11 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 11 T C 1.977 176.672 174.700 -0.009 0.000 1.059 11 T CA 0.946 63.034 62.100 -0.019 0.000 1.137 11 T CB 0.005 68.862 68.868 -0.017 0.000 0.879 11 T HN 0.200 nan 8.240 nan 0.000 0.467 12 R N 0.086 120.584 120.500 -0.003 0.000 2.096 12 R HA 0.035 4.375 4.340 -0.000 0.000 0.235 12 R C 2.271 178.577 176.300 0.011 0.000 1.127 12 R CA 1.196 57.300 56.100 0.007 0.000 0.968 12 R CB -0.263 30.044 30.300 0.010 0.000 0.861 12 R HN 0.446 nan 8.270 nan 0.000 0.440 13 I N -0.180 120.393 120.570 0.005 0.000 2.072 13 I HA -0.339 3.831 4.170 -0.000 0.000 0.235 13 I C 2.548 178.661 176.117 -0.006 0.000 1.058 13 I CA 1.402 62.705 61.300 0.005 0.000 1.320 13 I CB -0.452 37.542 38.000 -0.009 0.000 1.047 13 I HN 0.202 nan 8.210 nan 0.000 0.397 14 R N 1.438 121.925 120.500 -0.022 0.000 2.196 14 R HA -0.290 4.050 4.340 -0.000 0.000 0.234 14 R C 2.097 178.388 176.300 -0.014 0.000 1.113 14 R CA 2.854 58.937 56.100 -0.028 0.000 0.899 14 R CB -0.445 29.837 30.300 -0.029 0.000 0.863 14 R HN 0.337 nan 8.270 nan 0.000 0.430 15 N N -0.412 118.286 118.700 -0.003 0.000 2.137 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 15 N C 1.588 177.112 175.510 0.023 0.000 1.017 15 N CA 1.474 54.529 53.050 0.008 0.000 0.859 15 N CB -0.888 37.605 38.487 0.009 0.000 1.002 15 N HN 0.529 nan 8.380 nan 0.000 0.428 16 G N 1.348 110.165 108.800 0.029 0.000 2.587 16 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 16 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 16 G C 1.364 176.313 174.900 0.081 0.000 1.240 16 G CA 0.728 45.861 45.100 0.056 0.000 0.794 16 G HN 0.228 nan 8.290 nan 0.000 0.580 17 Q N 0.512 120.334 119.800 0.037 0.000 2.029 17 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 17 Q C 3.071 179.075 176.000 0.008 0.000 0.999 17 Q CA 1.835 57.617 55.803 -0.036 0.000 0.857 17 Q CB -1.025 27.631 28.738 -0.136 0.000 0.926 17 Q HN 0.428 nan 8.270 nan 0.000 0.415 18 A N 1.344 124.165 122.820 0.002 0.000 1.894 18 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 18 A C 2.026 179.642 177.584 0.054 0.000 1.237 18 A CA 2.573 54.620 52.037 0.017 0.000 0.660 18 A CB -0.905 18.102 19.000 0.012 0.000 0.835 18 A HN 0.452 nan 8.150 nan 0.000 0.461 19 A N -1.139 121.722 122.820 0.068 0.000 2.412 19 A HA 0.316 4.636 4.320 -0.000 0.000 0.253 19 A C 0.642 178.299 177.584 0.122 0.000 1.334 19 A CA 0.351 52.434 52.037 0.077 0.000 0.929 19 A CB -1.206 17.826 19.000 0.054 0.000 0.983 19 A HN 0.651 nan 8.150 nan 0.000 0.508 20 N N -0.156 118.670 118.700 0.210 0.000 2.701 20 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 20 N C -0.317 175.324 175.510 0.219 0.000 1.046 20 N CA 0.506 53.788 53.050 0.387 0.000 0.733 20 N CB -0.327 38.318 38.487 0.263 0.000 0.973 20 N HN 0.344 nan 8.380 nan 0.000 0.541 21 K N 0.842 121.371 120.400 0.216 0.000 2.312 21 K HA 0.286 4.606 4.320 -0.000 0.000 0.287 21 K C 0.890 177.580 176.600 0.149 0.000 1.062 21 K CA 0.204 56.563 56.287 0.120 0.000 0.934 21 K CB 1.192 33.746 32.500 0.090 0.000 1.027 21 K HN 0.231 nan 8.250 nan 0.000 0.478 22 A N 3.581 126.420 122.820 0.031 0.000 1.930 22 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 22 A C 0.754 178.378 177.584 0.067 0.000 1.176 22 A CA 1.285 53.333 52.037 0.018 0.000 0.632 22 A CB 0.068 19.023 19.000 -0.075 0.000 0.819 22 A HN 0.644 nan 8.150 nan 0.000 0.445 23 A N -0.614 122.233 122.820 0.046 0.000 2.330 23 A HA 0.620 4.940 4.320 -0.000 0.000 0.327 23 A C -0.944 176.668 177.584 0.048 0.000 1.155 23 A CA -0.377 51.685 52.037 0.042 0.000 0.803 23 A CB 1.415 20.428 19.000 0.021 0.000 1.208 23 A HN 0.396 nan 8.150 nan 0.000 0.477 24 V N 2.659 122.602 119.914 0.049 0.000 2.443 24 V HA 0.563 4.683 4.120 -0.000 0.000 0.293 24 V C 0.455 176.572 176.094 0.038 0.000 1.021 24 V CA 0.050 62.377 62.300 0.045 0.000 0.848 24 V CB 1.803 33.656 31.823 0.051 0.000 0.998 24 V HN 1.189 nan 8.190 nan 0.000 0.424 25 T N 3.255 117.827 114.554 0.031 0.000 2.937 25 T HA 0.946 5.296 4.350 -0.000 0.000 0.283 25 T C -0.514 174.202 174.700 0.027 0.000 1.012 25 T CA -0.699 61.418 62.100 0.028 0.000 0.997 25 T CB 2.019 70.900 68.868 0.022 0.000 1.136 25 T HN 1.192 nan 8.240 nan 0.000 0.551 26 M N -1.270 118.345 119.600 0.026 0.000 2.738 26 M HA 0.357 4.837 4.480 -0.000 0.000 0.260 26 M C -3.407 172.907 176.300 0.023 0.000 0.899 26 M CA -1.246 54.067 55.300 0.022 0.000 0.838 26 M CB 0.663 33.276 32.600 0.022 0.000 1.755 26 M HN 0.361 nan 8.290 nan 0.000 0.584 27 P HA 0.058 nan 4.420 nan 0.000 0.261 27 P C -0.603 176.709 177.300 0.021 0.000 1.173 27 P CA 0.511 63.622 63.100 0.018 0.000 0.760 27 P CB 0.762 32.470 31.700 0.013 0.000 0.783 28 S N 2.556 118.270 115.700 0.024 0.000 2.586 28 S HA 0.485 4.955 4.470 -0.000 0.000 0.274 28 S C -0.113 174.498 174.600 0.019 0.000 1.281 28 S CA -0.303 57.913 58.200 0.027 0.000 1.035 28 S CB 0.096 63.319 63.200 0.037 0.000 0.962 28 S HN 0.410 nan 8.310 nan 0.000 0.512 29 S N 2.991 118.700 115.700 0.015 0.000 2.526 29 S HA 0.464 4.934 4.470 -0.000 0.000 0.293 29 S C 0.686 175.288 174.600 0.004 0.000 1.092 29 S CA -0.772 57.433 58.200 0.009 0.000 0.980 29 S CB 1.208 64.412 63.200 0.006 0.000 1.048 29 S HN 0.674 nan 8.310 nan 0.000 0.483 30 K N 1.813 122.213 120.400 0.001 0.000 2.113 30 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 30 K C 1.716 178.309 176.600 -0.012 0.000 1.047 30 K CA 1.302 57.585 56.287 -0.007 0.000 0.928 30 K CB -0.850 31.646 32.500 -0.007 0.000 0.716 30 K HN 0.620 nan 8.250 nan 0.000 0.446 31 L N 1.524 122.742 121.223 -0.007 0.000 2.044 31 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 31 L C 1.820 178.686 176.870 -0.008 0.000 1.075 31 L CA 1.774 56.609 54.840 -0.008 0.000 0.747 31 L CB -0.534 41.524 42.059 -0.002 0.000 0.903 31 L HN 0.012 nan 8.230 nan 0.000 0.435 32 K N -0.706 119.693 120.400 -0.002 0.000 2.059 32 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 32 K C 1.966 178.565 176.600 -0.000 0.000 1.050 32 K CA 1.962 58.252 56.287 0.004 0.000 0.927 32 K CB -0.649 31.859 32.500 0.013 0.000 0.714 32 K HN 0.287 nan 8.250 nan 0.000 0.447 33 V N 1.426 121.333 119.914 -0.011 0.000 2.215 33 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 33 V C 2.430 178.482 176.094 -0.069 0.000 1.054 33 V CA 2.246 64.519 62.300 -0.044 0.000 1.012 33 V CB -0.927 30.859 31.823 -0.061 0.000 0.639 33 V HN 0.463 nan 8.190 nan 0.000 0.448 34 A N -0.590 122.196 122.820 -0.057 0.000 1.971 34 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 34 A C 2.146 179.711 177.584 -0.032 0.000 1.182 34 A CA 2.550 54.556 52.037 -0.052 0.000 0.649 34 A CB -0.683 18.297 19.000 -0.033 0.000 0.818 34 A HN 0.588 nan 8.150 nan 0.000 0.458 35 I N -0.915 119.645 120.570 -0.015 0.000 2.277 35 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 35 I C 2.975 179.101 176.117 0.016 0.000 1.094 35 I CA 0.837 62.139 61.300 0.003 0.000 1.393 35 I CB -0.413 37.589 38.000 0.004 0.000 1.078 35 I HN 0.353 nan 8.210 nan 0.000 0.417 36 A N 1.153 123.982 122.820 0.016 0.000 1.948 36 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 36 A C 2.158 179.767 177.584 0.041 0.000 1.177 36 A CA 2.209 54.276 52.037 0.049 0.000 0.636 36 A CB -0.937 18.108 19.000 0.074 0.000 0.815 36 A HN 0.527 nan 8.150 nan 0.000 0.449 37 N N 0.590 119.269 118.700 -0.035 0.000 2.043 37 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 37 N C 1.740 177.254 175.510 0.008 0.000 1.037 37 N CA 2.272 55.281 53.050 -0.068 0.000 0.851 37 N CB -0.492 37.915 38.487 -0.134 0.000 1.027 37 N HN 0.232 nan 8.380 nan 0.000 0.422 38 V N 2.288 122.216 119.914 0.023 0.000 2.282 38 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 38 V C 2.706 178.868 176.094 0.113 0.000 1.057 38 V CA 1.553 63.888 62.300 0.060 0.000 1.032 38 V CB -0.719 31.145 31.823 0.068 0.000 0.645 38 V HN 0.310 nan 8.190 nan 0.000 0.447 39 L N -0.218 121.088 121.223 0.137 0.000 2.043 39 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 39 L C 2.612 179.592 176.870 0.183 0.000 1.075 39 L CA 2.240 57.212 54.840 0.219 0.000 0.752 39 L CB -0.715 41.442 42.059 0.163 0.000 0.891 39 L HN 0.402 nan 8.230 nan 0.000 0.432 40 K N 0.787 121.267 120.400 0.132 0.000 1.973 40 K HA -0.200 4.119 4.320 -0.000 0.000 0.210 40 K C 1.247 177.883 176.600 0.061 0.000 1.045 40 K CA 1.404 57.761 56.287 0.115 0.000 0.937 40 K CB 0.017 32.617 32.500 0.167 0.000 0.721 40 K HN -0.039 nan 8.250 nan 0.000 0.438 41 E N 0.956 121.186 120.200 0.051 0.000 2.424 41 E HA -0.017 4.333 4.350 -0.000 0.000 0.237 41 E C -0.498 176.097 176.600 -0.009 0.000 1.381 41 E CA 0.280 56.690 56.400 0.017 0.000 1.587 41 E CB 0.212 29.923 29.700 0.017 0.000 1.398 41 E HN 0.238 nan 8.360 nan 0.000 0.439 42 E N -1.438 118.739 120.200 -0.038 0.000 2.671 42 E HA 0.145 4.495 4.350 -0.000 0.000 0.204 42 E C 0.753 177.138 176.600 -0.358 0.000 0.940 42 E CA 0.442 56.769 56.400 -0.123 0.000 1.328 42 E CB 0.911 30.614 29.700 0.005 0.000 1.214 42 E HN 0.264 nan 8.360 nan 0.000 0.624 43 G N 1.167 109.818 108.800 -0.249 0.000 2.157 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 43 G C 0.664 175.386 174.900 -0.296 0.000 0.982 43 G CA 0.346 45.266 45.100 -0.299 0.000 0.650 43 G HN 0.213 nan 8.290 nan 0.000 0.527 44 F N 0.773 120.717 119.950 -0.012 0.000 2.473 44 F HA 0.425 4.952 4.527 0.000 0.000 0.294 44 F C 1.659 177.462 175.800 0.005 0.000 1.103 44 F CA 0.849 58.843 58.000 -0.011 0.000 1.442 44 F CB 0.164 39.161 39.000 -0.005 0.000 1.097 44 F HN 0.441 nan 8.300 nan 0.000 0.547 45 I N -3.960 116.717 120.570 0.178 0.000 2.969 45 I HA 0.401 4.571 4.170 -0.000 0.000 0.307 45 I C 0.876 177.050 176.117 0.096 0.000 1.149 45 I CA -0.903 60.477 61.300 0.132 0.000 1.008 45 I CB 1.910 39.991 38.000 0.135 0.000 1.232 45 I HN -0.183 nan 8.210 nan 0.000 0.435 46 E N 1.682 121.933 120.200 0.085 0.000 2.051 46 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 46 E C -0.450 176.185 176.600 0.057 0.000 0.991 46 E CA 1.976 58.411 56.400 0.059 0.000 0.799 46 E CB 0.289 30.018 29.700 0.048 0.000 0.748 46 E HN 0.898 nan 8.360 nan 0.000 0.449 47 D N -2.179 118.260 120.400 0.064 0.000 2.926 47 D HA -0.021 4.619 4.640 -0.000 0.000 0.272 47 D C -0.038 176.309 176.300 0.078 0.000 1.172 47 D CA -0.404 53.647 54.000 0.085 0.000 0.731 47 D CB -0.388 40.403 40.800 -0.016 0.000 1.282 47 D HN 0.049 nan 8.370 nan 0.000 0.430 48 F N 0.327 120.294 119.950 0.029 0.000 2.005 48 F HA 0.679 5.206 4.527 -0.000 0.000 0.202 48 F C 0.384 176.198 175.800 0.022 0.000 0.814 48 F CA -0.100 57.916 58.000 0.026 0.000 1.157 48 F CB -0.168 38.846 39.000 0.023 0.000 2.099 48 F HN 0.602 nan 8.300 nan 0.000 0.599 49 K N -0.858 119.495 120.400 -0.078 0.000 3.704 49 K HA 0.207 4.527 4.320 -0.000 0.000 0.568 49 K C -2.213 174.442 176.600 0.091 0.000 1.212 49 K CA -0.070 56.121 56.287 -0.159 0.000 0.976 49 K CB 0.262 32.648 32.500 -0.191 0.000 1.397 49 K HN 0.650 nan 8.250 nan 0.000 0.423 50 V N 3.668 123.648 119.914 0.111 0.000 2.266 50 V HA 0.266 4.386 4.120 -0.000 0.000 0.266 50 V C -0.780 175.346 176.094 0.054 0.000 1.036 50 V CA -0.262 62.099 62.300 0.102 0.000 0.828 50 V CB 1.039 32.943 31.823 0.134 0.000 1.081 50 V HN 0.636 nan 8.190 nan 0.000 0.449 51 E N 4.399 124.618 120.200 0.031 0.000 2.261 51 E HA 0.527 4.877 4.350 -0.000 0.000 0.308 51 E C 0.479 177.091 176.600 0.020 0.000 1.400 51 E CA 0.370 56.780 56.400 0.017 0.000 1.542 51 E CB 0.632 30.335 29.700 0.005 0.000 1.369 51 E HN 0.814 nan 8.360 nan 0.000 0.493 52 G N 0.013 108.828 108.800 0.025 0.000 2.660 52 G HA2 0.298 4.258 3.960 -0.000 0.000 0.294 52 G HA3 0.298 4.258 3.960 -0.000 0.000 0.294 52 G C -0.397 174.515 174.900 0.021 0.000 1.369 52 G CA -0.583 44.530 45.100 0.022 0.000 0.912 52 G HN 0.073 nan 8.290 nan 0.000 0.479 53 D N -0.301 120.109 120.400 0.016 0.000 3.013 53 D HA 0.060 4.700 4.640 -0.000 0.000 0.256 53 D C 1.842 178.150 176.300 0.014 0.000 1.573 53 D CA 1.048 55.057 54.000 0.015 0.000 1.197 53 D CB 0.137 40.944 40.800 0.011 0.000 1.041 53 D HN 0.418 nan 8.370 nan 0.000 0.304 54 T N -0.213 114.348 114.554 0.012 0.000 3.051 54 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 54 T C 0.286 174.993 174.700 0.011 0.000 1.085 54 T CA 0.404 62.510 62.100 0.010 0.000 1.109 54 T CB 0.179 69.052 68.868 0.008 0.000 0.921 54 T HN -0.127 nan 8.240 nan 0.000 0.488 55 K N 2.496 122.903 120.400 0.012 0.000 2.682 55 K HA 0.378 4.698 4.320 -0.000 0.000 0.189 55 K C -2.895 173.714 176.600 0.015 0.000 1.062 55 K CA -1.715 54.579 56.287 0.012 0.000 0.997 55 K CB 1.536 34.042 32.500 0.010 0.000 1.405 55 K HN 0.168 nan 8.250 nan 0.000 0.588 56 P HA -0.126 nan 4.420 nan 0.000 0.257 56 P C -0.654 176.662 177.300 0.026 0.000 1.162 56 P CA 0.273 63.387 63.100 0.024 0.000 0.762 56 P CB 0.485 32.200 31.700 0.026 0.000 0.753 57 E N 3.681 123.898 120.200 0.028 0.000 2.121 57 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 57 E C -0.744 175.879 176.600 0.039 0.000 0.906 57 E CA -0.597 55.820 56.400 0.028 0.000 0.745 57 E CB 0.040 29.753 29.700 0.022 0.000 1.155 57 E HN 0.251 nan 8.360 nan 0.000 0.424 58 L N 3.425 124.676 121.223 0.046 0.000 2.455 58 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 58 L C -0.331 176.574 176.870 0.058 0.000 1.174 58 L CA 0.729 55.608 54.840 0.065 0.000 0.869 58 L CB 0.806 42.906 42.059 0.067 0.000 1.130 58 L HN 0.655 nan 8.230 nan 0.000 0.474 59 E N 6.247 126.486 120.200 0.065 0.000 2.234 59 E HA 0.402 4.752 4.350 -0.000 0.000 0.266 59 E C -1.855 174.780 176.600 0.057 0.000 0.877 59 E CA -0.620 55.807 56.400 0.046 0.000 0.758 59 E CB 1.685 31.398 29.700 0.022 0.000 1.170 59 E HN 0.660 nan 8.360 nan 0.000 0.415 60 L N 2.828 124.086 121.223 0.059 0.000 2.346 60 L HA 0.435 4.775 4.340 -0.000 0.000 0.276 60 L C -0.153 176.754 176.870 0.062 0.000 1.006 60 L CA -0.868 54.016 54.840 0.073 0.000 0.817 60 L CB 2.151 44.260 42.059 0.083 0.000 1.272 60 L HN 0.461 nan 8.230 nan 0.000 0.421 61 T N 3.761 118.351 114.554 0.061 0.000 2.762 61 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 61 T C 0.282 175.042 174.700 0.100 0.000 0.977 61 T CA -0.616 61.521 62.100 0.062 0.000 0.961 61 T CB 0.694 69.580 68.868 0.031 0.000 0.944 61 T HN 0.142 nan 8.240 nan 0.000 0.481 62 L N 2.940 124.246 121.223 0.139 0.000 2.475 62 L HA 0.451 4.791 4.340 -0.000 0.000 0.250 62 L C 0.727 177.752 176.870 0.258 0.000 1.224 62 L CA 0.276 55.236 54.840 0.200 0.000 0.821 62 L CB 0.062 42.293 42.059 0.286 0.000 1.141 62 L HN 0.614 nan 8.230 nan 0.000 0.494 63 K N 0.778 121.339 120.400 0.268 0.000 2.422 63 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 63 K C -1.762 175.054 176.600 0.359 0.000 0.933 63 K CA -0.603 55.865 56.287 0.302 0.000 0.798 63 K CB 2.239 34.827 32.500 0.147 0.000 1.238 63 K HN 0.175 nan 8.250 nan 0.000 0.428 64 Y N 1.227 121.588 120.300 0.103 0.000 2.442 64 Y HA 0.330 4.880 4.550 -0.000 0.000 0.344 64 Y C -0.003 176.032 175.900 0.225 0.000 0.976 64 Y CA -1.197 56.983 58.100 0.133 0.000 1.040 64 Y CB 0.929 39.445 38.460 0.093 0.000 1.228 64 Y HN 0.567 nan 8.280 nan 0.000 0.451 65 F N 0.869 120.904 119.950 0.143 0.000 2.463 65 F HA 0.239 4.766 4.527 -0.000 0.000 0.225 65 F C 1.278 177.129 175.800 0.084 0.000 1.146 65 F CA 0.526 58.580 58.000 0.090 0.000 0.956 65 F CB -0.304 38.727 39.000 0.051 0.000 1.076 65 F HN 0.470 nan 8.300 nan 0.000 0.649 66 Q N -0.012 119.751 119.800 -0.061 0.000 2.929 66 Q HA 0.246 4.586 4.340 -0.000 0.000 0.260 66 Q C 1.287 177.297 176.000 0.015 0.000 1.149 66 Q CA 1.013 56.734 55.803 -0.137 0.000 0.546 66 Q CB -1.110 27.531 28.738 -0.162 0.000 5.136 66 Q HN 0.529 nan 8.270 nan 0.000 0.357 67 G N 0.244 109.050 108.800 0.010 0.000 3.340 67 G HA2 0.083 4.043 3.960 -0.000 0.000 0.240 67 G HA3 0.083 4.043 3.960 -0.000 0.000 0.240 67 G C -0.052 174.891 174.900 0.071 0.000 1.327 67 G CA 0.293 45.419 45.100 0.044 0.000 1.170 67 G HN -0.002 nan 8.290 nan 0.000 0.520 68 K N -1.584 118.874 120.400 0.097 0.000 2.533 68 K HA 0.641 4.961 4.320 -0.000 0.000 0.284 68 K C -0.883 175.741 176.600 0.040 0.000 1.025 68 K CA -0.820 55.509 56.287 0.071 0.000 0.900 68 K CB 2.024 34.555 32.500 0.052 0.000 1.519 68 K HN 0.071 nan 8.250 nan 0.000 0.432 69 A N 0.504 123.250 122.820 -0.122 0.000 2.282 69 A HA 0.407 4.727 4.320 -0.000 0.000 0.319 69 A C 1.048 178.564 177.584 -0.113 0.000 1.121 69 A CA -0.508 51.318 52.037 -0.352 0.000 0.836 69 A CB 0.716 19.353 19.000 -0.605 0.000 1.146 69 A HN 0.381 nan 8.150 nan 0.000 0.494 70 V N 0.756 120.619 119.914 -0.084 0.000 2.358 70 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 70 V C 0.997 177.147 176.094 0.094 0.000 1.047 70 V CA 1.367 63.693 62.300 0.043 0.000 1.035 70 V CB -0.795 31.075 31.823 0.078 0.000 0.658 70 V HN 0.515 nan 8.190 nan 0.000 0.452 71 V N 1.426 121.351 119.914 0.018 0.000 2.313 71 V HA 0.129 4.249 4.120 -0.000 0.000 0.252 71 V C 1.438 177.500 176.094 -0.054 0.000 1.112 71 V CA 0.058 62.340 62.300 -0.029 0.000 0.984 71 V CB 0.197 31.963 31.823 -0.094 0.000 1.157 71 V HN 0.427 nan 8.190 nan 0.000 0.493 72 E N 3.301 123.490 120.200 -0.019 0.000 2.070 72 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 72 E C 0.854 177.431 176.600 -0.037 0.000 1.004 72 E CA 1.490 57.881 56.400 -0.015 0.000 0.805 72 E CB 0.218 29.925 29.700 0.012 0.000 0.744 72 E HN 0.872 nan 8.360 nan 0.000 0.451 73 S N -1.064 114.598 115.700 -0.064 0.000 2.584 73 S HA 0.388 4.858 4.470 -0.000 0.000 0.280 73 S C -1.221 173.325 174.600 -0.089 0.000 1.162 73 S CA -1.012 57.154 58.200 -0.057 0.000 0.951 73 S CB 1.030 64.214 63.200 -0.027 0.000 1.108 73 S HN 0.132 nan 8.310 nan 0.000 0.464 74 I N 2.767 123.288 120.570 -0.082 0.000 2.464 74 I HA 0.491 4.661 4.170 -0.000 0.000 0.277 74 I C -1.084 175.000 176.117 -0.055 0.000 1.040 74 I CA -0.125 61.118 61.300 -0.094 0.000 1.153 74 I CB 1.246 39.174 38.000 -0.120 0.000 1.274 74 I HN 0.708 nan 8.210 nan 0.000 0.469 75 Q N 5.949 125.732 119.800 -0.029 0.000 2.282 75 Q HA 0.452 4.792 4.340 -0.000 0.000 0.260 75 Q C -0.432 175.511 176.000 -0.096 0.000 0.964 75 Q CA -0.533 55.247 55.803 -0.038 0.000 0.880 75 Q CB 2.299 31.041 28.738 0.005 0.000 1.286 75 Q HN 0.489 nan 8.270 nan 0.000 0.445 76 R N 2.069 122.504 120.500 -0.109 0.000 2.357 76 R HA 0.335 4.675 4.340 -0.000 0.000 0.296 76 R C 0.012 176.186 176.300 -0.210 0.000 1.052 76 R CA 0.059 56.073 56.100 -0.144 0.000 0.988 76 R CB 0.740 30.981 30.300 -0.097 0.000 1.025 76 R HN 0.445 nan 8.270 nan 0.000 0.469 77 V N 1.859 121.600 119.914 -0.288 0.000 3.613 77 V HA 0.089 4.209 4.120 -0.000 0.000 0.181 77 V C 0.839 176.806 176.094 -0.210 0.000 1.225 77 V CA -0.016 62.087 62.300 -0.327 0.000 1.450 77 V CB -0.590 30.924 31.823 -0.514 0.000 1.447 77 V HN 0.812 nan 8.190 nan 0.000 0.460 78 S N 1.282 116.861 115.700 -0.203 0.000 2.573 78 S HA 0.124 4.594 4.470 -0.000 0.000 0.297 78 S C -0.034 174.487 174.600 -0.133 0.000 1.280 78 S CA 0.117 58.210 58.200 -0.179 0.000 1.061 78 S CB -0.277 62.804 63.200 -0.199 0.000 0.812 78 S HN 0.603 nan 8.310 nan 0.000 0.500 79 R N 3.801 124.230 120.500 -0.118 0.000 2.817 79 R HA 0.521 4.861 4.340 -0.000 0.000 0.268 79 R C -2.432 173.827 176.300 -0.069 0.000 1.027 79 R CA -1.957 54.094 56.100 -0.082 0.000 0.928 79 R CB 0.195 30.450 30.300 -0.075 0.000 1.228 79 R HN 0.249 nan 8.270 nan 0.000 0.469 80 P HA -0.186 nan 4.420 nan 0.000 0.216 80 P C 1.037 178.316 177.300 -0.035 0.000 1.150 80 P CA 1.985 65.066 63.100 -0.031 0.000 0.843 80 P CB -0.135 31.552 31.700 -0.022 0.000 0.787 81 G N -0.991 107.784 108.800 -0.040 0.000 2.920 81 G HA2 0.177 4.137 3.960 -0.000 0.000 0.208 81 G HA3 0.177 4.137 3.960 -0.000 0.000 0.208 81 G C 0.536 175.406 174.900 -0.049 0.000 1.159 81 G CA -0.000 45.077 45.100 -0.038 0.000 0.784 81 G HN 0.320 nan 8.290 nan 0.000 0.535 82 L N 0.518 121.699 121.223 -0.071 0.000 2.691 82 L HA 0.242 4.582 4.340 -0.000 0.000 0.239 82 L C -1.099 175.681 176.870 -0.150 0.000 1.062 82 L CA -0.687 54.097 54.840 -0.093 0.000 1.002 82 L CB 0.522 42.533 42.059 -0.080 0.000 1.232 82 L HN -0.047 nan 8.230 nan 0.000 0.542 83 R N 3.298 123.679 120.500 -0.199 0.000 2.490 83 R HA 0.514 4.854 4.340 -0.000 0.000 0.280 83 R C -0.449 175.514 176.300 -0.561 0.000 1.077 83 R CA -0.436 55.438 56.100 -0.376 0.000 1.065 83 R CB 1.386 31.447 30.300 -0.398 0.000 1.003 83 R HN 0.358 nan 8.270 nan 0.000 0.470 84 I N 4.460 124.645 120.570 -0.642 0.000 2.448 84 I HA 0.265 4.435 4.170 -0.000 0.000 0.281 84 I C -0.729 175.143 176.117 -0.407 0.000 1.027 84 I CA -0.992 60.037 61.300 -0.451 0.000 1.111 84 I CB 0.641 38.502 38.000 -0.231 0.000 1.236 84 I HN 0.475 nan 8.210 nan 0.000 0.452 85 Y N 4.624 124.919 120.300 -0.008 0.000 2.352 85 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 85 Y C 0.266 176.170 175.900 0.006 0.000 0.992 85 Y CA -1.046 57.053 58.100 -0.002 0.000 1.100 85 Y CB 2.082 40.540 38.460 -0.003 0.000 1.192 85 Y HN 0.304 nan 8.280 nan 0.000 0.458 86 K N 1.828 122.327 120.400 0.164 0.000 2.259 86 K HA 0.483 4.803 4.320 -0.000 0.000 0.249 86 K C 0.359 177.008 176.600 0.082 0.000 0.942 86 K CA -0.853 55.494 56.287 0.101 0.000 0.816 86 K CB 1.542 34.091 32.500 0.082 0.000 1.155 86 K HN 0.583 nan 8.250 nan 0.000 0.428 87 R N 1.667 122.203 120.500 0.059 0.000 2.056 87 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 87 R C 0.748 177.067 176.300 0.032 0.000 1.149 87 R CA 2.018 58.142 56.100 0.040 0.000 0.937 87 R CB 0.076 30.395 30.300 0.031 0.000 0.835 87 R HN 0.779 nan 8.270 nan 0.000 0.430 88 K N -2.109 118.309 120.400 0.031 0.000 2.387 88 K HA -0.008 4.312 4.320 -0.000 0.000 0.166 88 K C 0.617 177.230 176.600 0.022 0.000 2.438 88 K CA 0.580 56.883 56.287 0.025 0.000 1.319 88 K CB -0.436 32.075 32.500 0.018 0.000 2.710 88 K HN -0.041 nan 8.250 nan 0.000 0.450 89 D N 1.712 122.123 120.400 0.019 0.000 2.350 89 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 89 D C 1.250 177.561 176.300 0.019 0.000 0.968 89 D CA 0.947 54.956 54.000 0.016 0.000 0.894 89 D CB 0.179 40.987 40.800 0.013 0.000 0.909 89 D HN 0.472 nan 8.370 nan 0.000 0.520 90 E N -0.317 119.899 120.200 0.026 0.000 2.472 90 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 90 E C 0.050 176.674 176.600 0.041 0.000 1.033 90 E CA -0.243 56.176 56.400 0.032 0.000 0.886 90 E CB 0.294 30.017 29.700 0.038 0.000 0.944 90 E HN 0.243 nan 8.360 nan 0.000 0.492 91 L N 3.965 125.211 121.223 0.039 0.000 2.562 91 L HA 0.090 4.430 4.340 -0.000 0.000 0.271 91 L C -1.943 174.949 176.870 0.037 0.000 1.167 91 L CA -1.300 53.568 54.840 0.047 0.000 0.917 91 L CB 0.156 42.239 42.059 0.040 0.000 1.187 91 L HN 0.001 nan 8.230 nan 0.000 0.482 92 P HA 0.100 nan 4.420 nan 0.000 0.276 92 P C -1.399 175.871 177.300 -0.050 0.000 1.235 92 P CA -0.486 62.623 63.100 0.016 0.000 0.772 92 P CB 0.642 32.407 31.700 0.109 0.000 0.871 93 K N 2.898 123.244 120.400 -0.089 0.000 2.367 93 K HA 0.404 4.724 4.320 -0.000 0.000 0.263 93 K C -0.415 176.086 176.600 -0.165 0.000 1.000 93 K CA -0.961 55.267 56.287 -0.100 0.000 0.891 93 K CB 1.009 33.479 32.500 -0.050 0.000 1.117 93 K HN 0.073 nan 8.250 nan 0.000 0.443 94 V N 4.668 124.451 119.914 -0.218 0.000 3.096 94 V HA -0.066 4.054 4.120 -0.000 0.000 0.306 94 V C 1.389 177.411 176.094 -0.120 0.000 1.088 94 V CA -0.098 62.054 62.300 -0.246 0.000 1.129 94 V CB 0.065 31.744 31.823 -0.240 0.000 1.014 94 V HN 0.996 nan 8.190 nan 0.000 0.486 95 M N 2.195 121.734 119.600 -0.101 0.000 2.110 95 M HA -0.351 4.129 4.480 -0.000 0.000 0.195 95 M C 1.116 177.393 176.300 -0.039 0.000 0.256 95 M CA 0.935 56.204 55.300 -0.051 0.000 0.366 95 M CB -1.927 30.660 32.600 -0.021 0.000 1.027 95 M HN 1.286 nan 8.290 nan 0.000 0.948 96 A N -2.282 120.508 122.820 -0.050 0.000 3.100 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.268 96 A C 1.573 179.141 177.584 -0.027 0.000 1.227 96 A CA 2.256 54.271 52.037 -0.036 0.000 0.967 96 A CB -1.987 16.998 19.000 -0.024 0.000 1.066 96 A HN 1.734 nan 8.150 nan 0.000 0.787 97 G N -2.764 106.020 108.800 -0.027 0.000 3.505 97 G HA2 0.124 4.084 3.960 -0.000 0.000 0.210 97 G HA3 0.124 4.084 3.960 -0.000 0.000 0.210 97 G C 0.109 175.008 174.900 -0.002 0.000 1.047 97 G CA -0.135 44.956 45.100 -0.015 0.000 0.884 97 G HN 1.242 nan 8.290 nan 0.000 0.434 98 L N 1.952 123.176 121.223 0.002 0.000 2.416 98 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 98 L C 1.337 178.241 176.870 0.056 0.000 1.161 98 L CA 0.190 55.042 54.840 0.021 0.000 0.845 98 L CB 0.116 42.186 42.059 0.018 0.000 1.119 98 L HN 1.165 nan 8.230 nan 0.000 0.464 99 G N 2.799 111.674 108.800 0.125 0.000 2.880 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.617 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.617 99 G C -0.730 174.263 174.900 0.155 0.000 1.493 99 G CA -0.023 45.231 45.100 0.257 0.000 0.916 99 G HN 0.962 nan 8.290 nan 0.000 0.553 100 I N -2.395 118.284 120.570 0.182 0.000 3.445 100 I HA 0.950 5.120 4.170 -0.000 0.000 0.303 100 I C 0.216 176.385 176.117 0.087 0.000 1.129 100 I CA -1.236 60.138 61.300 0.124 0.000 0.989 100 I CB 2.122 40.236 38.000 0.191 0.000 1.314 100 I HN 1.671 nan 8.210 nan 0.000 0.488 101 A N 1.669 124.553 122.820 0.107 0.000 2.411 101 A HA 0.652 4.972 4.320 -0.000 0.000 0.285 101 A C -0.735 176.933 177.584 0.139 0.000 1.129 101 A CA -0.568 51.584 52.037 0.192 0.000 0.736 101 A CB 0.950 20.093 19.000 0.238 0.000 1.186 101 A HN 0.487 nan 8.150 nan 0.000 0.445 102 V N 3.246 123.227 119.914 0.112 0.000 2.485 102 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 102 V C 0.791 176.923 176.094 0.064 0.000 1.022 102 V CA 0.271 62.613 62.300 0.070 0.000 1.067 102 V CB 0.270 32.116 31.823 0.040 0.000 0.967 102 V HN 1.022 nan 8.190 nan 0.000 0.479 103 V N 2.033 121.982 119.914 0.057 0.000 3.113 103 V HA 0.911 5.031 4.120 -0.000 0.000 0.316 103 V C -0.271 175.848 176.094 0.041 0.000 1.125 103 V CA -0.607 61.726 62.300 0.055 0.000 1.026 103 V CB 2.272 34.133 31.823 0.063 0.000 1.080 103 V HN 0.735 nan 8.190 nan 0.000 0.444 104 S N 0.919 116.646 115.700 0.044 0.000 2.594 104 S HA 0.821 5.291 4.470 -0.000 0.000 0.296 104 S C -0.324 174.287 174.600 0.019 0.000 1.124 104 S CA 0.195 58.412 58.200 0.029 0.000 1.011 104 S CB 1.139 64.359 63.200 0.032 0.000 1.016 104 S HN 1.597 nan 8.310 nan 0.000 0.485 105 T N 0.565 115.122 114.554 0.005 0.000 2.888 105 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 105 T C 1.408 176.097 174.700 -0.018 0.000 1.063 105 T CA -0.065 62.031 62.100 -0.007 0.000 1.010 105 T CB 0.979 69.847 68.868 -0.001 0.000 1.214 105 T HN 0.621 nan 8.240 nan 0.000 0.533 106 S N -0.117 115.568 115.700 -0.025 0.000 2.419 106 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 106 S C 0.994 175.582 174.600 -0.019 0.000 1.016 106 S CA 0.566 58.750 58.200 -0.027 0.000 0.974 106 S CB -0.644 62.538 63.200 -0.030 0.000 0.786 106 S HN 0.725 nan 8.310 nan 0.000 0.492 107 K N 1.890 122.281 120.400 -0.014 0.000 3.095 107 K HA 0.487 4.807 4.320 -0.000 0.000 0.220 107 K C 0.543 177.137 176.600 -0.010 0.000 1.216 107 K CA 0.110 56.389 56.287 -0.012 0.000 1.167 107 K CB 0.247 32.742 32.500 -0.009 0.000 1.199 107 K HN 0.517 nan 8.250 nan 0.000 0.458 108 G N -0.255 108.538 108.800 -0.011 0.000 2.549 108 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.404 108 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.404 108 G C -0.930 173.967 174.900 -0.005 0.000 1.292 108 G CA -1.006 44.088 45.100 -0.010 0.000 0.935 108 G HN 0.020 nan 8.290 nan 0.000 0.512 109 V N 1.005 120.916 119.914 -0.005 0.000 2.257 109 V HA 0.606 4.726 4.120 -0.000 0.000 0.269 109 V C 0.639 176.738 176.094 0.007 0.000 1.040 109 V CA 0.087 62.389 62.300 0.003 0.000 0.813 109 V CB 0.294 32.116 31.823 -0.001 0.000 1.065 109 V HN 0.753 nan 8.190 nan 0.000 0.457 110 M N 1.903 121.511 119.600 0.015 0.000 2.823 110 M HA 0.678 5.158 4.480 -0.000 0.000 0.282 110 M C 0.751 177.072 176.300 0.034 0.000 1.177 110 M CA -0.602 54.710 55.300 0.019 0.000 0.871 110 M CB 1.091 33.701 32.600 0.016 0.000 1.595 110 M HN 0.472 nan 8.290 nan 0.000 0.524 111 T N -2.168 112.410 114.554 0.039 0.000 2.729 111 T HA 0.134 4.484 4.350 -0.000 0.000 0.298 111 T C 0.709 175.438 174.700 0.048 0.000 1.013 111 T CA 0.056 62.188 62.100 0.054 0.000 0.957 111 T CB 0.363 69.266 68.868 0.059 0.000 1.130 111 T HN 0.810 nan 8.240 nan 0.000 0.526 112 D N 0.204 120.637 120.400 0.055 0.000 2.085 112 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 112 D C 2.152 178.470 176.300 0.030 0.000 0.981 112 D CA 0.887 54.915 54.000 0.045 0.000 0.834 112 D CB -0.721 40.106 40.800 0.045 0.000 0.992 112 D HN 0.644 nan 8.370 nan 0.000 0.457 113 R N 0.987 121.502 120.500 0.025 0.000 2.189 113 R HA -0.269 4.071 4.340 -0.000 0.000 0.252 113 R C 2.430 178.739 176.300 0.014 0.000 1.134 113 R CA 2.609 58.718 56.100 0.016 0.000 0.954 113 R CB -0.563 29.746 30.300 0.014 0.000 0.890 113 R HN 0.311 nan 8.270 nan 0.000 0.443 114 A N 0.112 122.942 122.820 0.017 0.000 1.824 114 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 114 A C 2.364 179.956 177.584 0.013 0.000 1.209 114 A CA 1.974 54.020 52.037 0.013 0.000 0.614 114 A CB -1.344 17.664 19.000 0.014 0.000 0.852 114 A HN 0.565 nan 8.150 nan 0.000 0.447 115 A N -0.737 122.094 122.820 0.018 0.000 1.997 115 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 115 A C 2.176 179.769 177.584 0.015 0.000 1.172 115 A CA 2.539 54.586 52.037 0.017 0.000 0.645 115 A CB -0.535 18.479 19.000 0.025 0.000 0.813 115 A HN 0.535 nan 8.150 nan 0.000 0.454 116 R N -0.438 120.072 120.500 0.016 0.000 2.080 116 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 116 R C 2.448 178.753 176.300 0.009 0.000 1.137 116 R CA 2.206 58.313 56.100 0.013 0.000 0.943 116 R CB -0.523 29.784 30.300 0.012 0.000 0.846 116 R HN 0.728 nan 8.270 nan 0.000 0.431 117 Q N -0.892 118.912 119.800 0.007 0.000 2.077 117 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 117 Q C 1.580 177.582 176.000 0.004 0.000 0.989 117 Q CA 1.699 57.504 55.803 0.004 0.000 0.853 117 Q CB -0.223 28.517 28.738 0.003 0.000 0.907 117 Q HN 0.435 nan 8.270 nan 0.000 0.418 118 A N 0.467 123.289 122.820 0.004 0.000 2.268 118 A HA 0.253 4.573 4.320 -0.000 0.000 0.221 118 A C 1.262 178.848 177.584 0.003 0.000 1.287 118 A CA 0.551 52.589 52.037 0.003 0.000 0.902 118 A CB -0.970 18.031 19.000 0.002 0.000 0.877 118 A HN 0.484 nan 8.150 nan 0.000 0.487 119 G N -0.633 108.170 108.800 0.004 0.000 2.402 119 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.300 119 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.300 119 G C -0.050 174.853 174.900 0.005 0.000 0.987 119 G CA 1.093 46.196 45.100 0.005 0.000 0.881 119 G HN 1.307 nan 8.290 nan 0.000 0.512 120 L N -3.431 117.796 121.223 0.006 0.000 2.283 120 L HA 1.107 5.447 4.340 -0.000 0.000 0.259 120 L C 0.502 177.380 176.870 0.012 0.000 1.027 120 L CA -1.252 53.592 54.840 0.005 0.000 0.828 120 L CB 0.905 42.965 42.059 0.000 0.000 1.380 120 L HN 0.433 nan 8.230 nan 0.000 0.425 121 G N -2.275 106.532 108.800 0.012 0.000 3.042 121 G HA2 0.883 4.843 3.960 -0.000 0.000 0.278 121 G HA3 0.883 4.843 3.960 -0.000 0.000 0.278 121 G C -0.849 174.063 174.900 0.020 0.000 1.371 121 G CA -0.413 44.702 45.100 0.024 0.000 1.009 121 G HN 1.160 nan 8.290 nan 0.000 0.523 122 G N -1.441 107.386 108.800 0.045 0.000 2.450 122 G HA2 0.455 4.415 3.960 -0.000 0.000 0.273 122 G HA3 0.455 4.415 3.960 -0.000 0.000 0.273 122 G C -1.478 173.509 174.900 0.145 0.000 1.221 122 G CA -0.350 44.777 45.100 0.045 0.000 0.900 122 G HN 0.701 nan 8.290 nan 0.000 0.483 123 E N 0.418 120.729 120.200 0.185 0.000 2.174 123 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 123 E C 0.131 176.812 176.600 0.134 0.000 0.992 123 E CA -0.787 55.808 56.400 0.325 0.000 0.803 123 E CB 1.098 31.060 29.700 0.435 0.000 1.090 123 E HN 0.590 nan 8.360 nan 0.000 0.396 124 I N 3.977 124.590 120.570 0.073 0.000 2.278 124 I HA 0.123 4.293 4.170 -0.000 0.000 0.296 124 I C 0.229 176.314 176.117 -0.052 0.000 1.121 124 I CA -0.576 60.737 61.300 0.020 0.000 1.267 124 I CB 0.354 38.375 38.000 0.034 0.000 1.447 124 I HN 0.637 nan 8.210 nan 0.000 0.509 125 I N 6.558 127.114 120.570 -0.023 0.000 2.208 125 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 125 I C 1.155 177.209 176.117 -0.105 0.000 1.097 125 I CA 1.499 62.771 61.300 -0.047 0.000 1.363 125 I CB -0.444 37.547 38.000 -0.015 0.000 1.051 125 I HN 1.017 nan 8.210 nan 0.000 0.413 126 C N -4.198 115.031 119.300 -0.119 0.000 3.167 126 C HA 0.450 4.910 4.460 -0.000 0.000 0.348 126 C C -1.284 173.660 174.990 -0.076 0.000 1.394 126 C CA -1.557 57.349 59.018 -0.188 0.000 1.204 126 C CB 0.338 28.016 27.740 -0.103 0.000 1.467 126 C HN 0.074 nan 8.230 nan 0.000 0.446 127 Y N 0.294 120.561 120.300 -0.055 0.000 2.487 127 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 127 Y C 0.319 176.149 175.900 -0.116 0.000 1.076 127 Y CA -1.223 56.839 58.100 -0.063 0.000 1.115 127 Y CB 1.795 40.226 38.460 -0.049 0.000 1.235 127 Y HN 0.807 nan 8.280 nan 0.000 0.468 128 V N 0.396 120.323 119.914 0.021 0.000 3.012 128 V HA 0.991 5.111 4.120 -0.000 0.000 0.307 128 V C -0.554 175.415 176.094 -0.208 0.000 1.166 128 V CA -1.084 61.080 62.300 -0.226 0.000 0.974 128 V CB 1.532 33.044 31.823 -0.519 0.000 1.040 128 V HN 0.976 nan 8.190 nan 0.000 0.428 129 A N 0.000 122.664 122.820 -0.261 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 129 A CB 0.000 19.010 19.000 0.017 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486