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 2pem_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEFKKVAKET AITLQSYLTY QAVRLISQQL SETNPGQAIW LGEFSKRHPI DATA SEQUENCE QESDLYLEAM MLENKELVLR ILTVRENLAE GVLEFLPEMV LSQIKQSNGN DATA SEQUENCE HRRSLLERLT 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 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 55.019 55.300 -0.468 0.000 0.988 1 M CB 0.000 32.355 32.600 -0.409 0.000 1.302 2 E N 1.148 120.963 120.200 -0.642 0.000 2.146 2 E HA 0.617 4.967 4.350 0.001 0.000 0.282 2 E C -1.034 175.259 176.600 -0.511 0.000 0.989 2 E CA -0.641 55.451 56.400 -0.514 0.000 0.799 2 E CB 0.194 29.762 29.700 -0.220 0.000 1.088 2 E HN 0.586 nan 8.360 nan 0.000 0.397 3 F N 1.666 121.614 119.950 -0.003 0.000 2.622 3 F HA 0.162 4.689 4.527 0.000 0.000 0.288 3 F C 2.979 178.777 175.800 -0.003 0.000 1.120 3 F CA 0.643 58.641 58.000 -0.004 0.000 1.423 3 F CB 0.005 39.003 39.000 -0.004 0.000 1.127 3 F HN 0.563 nan 8.300 nan 0.000 0.588 4 K N 1.482 121.972 120.400 0.151 0.000 2.097 4 K HA -0.318 4.003 4.320 0.001 0.000 0.214 4 K C 2.118 178.756 176.600 0.064 0.000 1.052 4 K CA 2.734 59.075 56.287 0.091 0.000 0.932 4 K CB -1.826 30.706 32.500 0.053 0.000 0.716 4 K HN 0.390 nan 8.250 nan 0.000 0.455 5 K N 0.254 120.678 120.400 0.040 0.000 2.002 5 K HA 0.081 4.402 4.320 0.001 0.000 0.209 5 K C 2.590 179.213 176.600 0.039 0.000 1.048 5 K CA 1.697 58.000 56.287 0.027 0.000 0.930 5 K CB -1.069 31.435 32.500 0.006 0.000 0.714 5 K HN 0.339 nan 8.250 nan 0.000 0.438 6 V N 0.974 120.922 119.914 0.058 0.000 2.307 6 V HA -0.177 3.943 4.120 0.001 0.000 0.245 6 V C 2.931 179.062 176.094 0.062 0.000 1.045 6 V CA 1.833 64.171 62.300 0.063 0.000 1.024 6 V CB -0.854 31.021 31.823 0.087 0.000 0.651 6 V HN 0.697 nan 8.190 nan 0.000 0.449 7 A N 0.511 123.382 122.820 0.085 0.000 1.881 7 A HA -0.371 3.950 4.320 0.001 0.000 0.219 7 A C 2.473 180.080 177.584 0.038 0.000 1.215 7 A CA 3.613 55.684 52.037 0.057 0.000 0.648 7 A CB -1.046 17.993 19.000 0.066 0.000 0.832 7 A HN 0.551 nan 8.150 nan 0.000 0.455 8 K N -0.237 120.187 120.400 0.039 0.000 2.103 8 K HA -0.170 4.150 4.320 0.001 0.000 0.207 8 K C 1.804 178.419 176.600 0.025 0.000 1.048 8 K CA 1.893 58.197 56.287 0.029 0.000 0.930 8 K CB -0.842 31.674 32.500 0.027 0.000 0.716 8 K HN 0.792 nan 8.250 nan 0.000 0.444 9 E N -0.173 120.042 120.200 0.025 0.000 2.106 9 E HA -0.098 4.252 4.350 0.001 0.000 0.192 9 E C 2.302 178.913 176.600 0.017 0.000 0.984 9 E CA 1.552 57.964 56.400 0.020 0.000 0.806 9 E CB -0.104 29.606 29.700 0.017 0.000 0.750 9 E HN 0.626 nan 8.360 nan 0.000 0.458 10 T N 1.147 115.711 114.554 0.017 0.000 2.777 10 T HA -0.119 4.231 4.350 0.001 0.000 0.266 10 T C 2.077 176.786 174.700 0.014 0.000 1.040 10 T CA 1.121 63.227 62.100 0.010 0.000 1.141 10 T CB -0.236 68.636 68.868 0.007 0.000 0.868 10 T HN 0.224 nan 8.240 nan 0.000 0.444 11 A N 1.269 124.100 122.820 0.019 0.000 1.917 11 A HA -0.106 4.215 4.320 0.001 0.000 0.219 11 A C 2.270 179.873 177.584 0.031 0.000 1.182 11 A CA 1.521 53.571 52.037 0.023 0.000 0.633 11 A CB -0.894 18.118 19.000 0.021 0.000 0.819 11 A HN 0.501 nan 8.150 nan 0.000 0.448 12 I N -0.769 119.818 120.570 0.029 0.000 2.226 12 I HA -0.215 3.955 4.170 0.001 0.000 0.245 12 I C 2.655 178.797 176.117 0.042 0.000 1.100 12 I CA 1.767 63.087 61.300 0.034 0.000 1.374 12 I CB -0.574 37.444 38.000 0.029 0.000 1.057 12 I HN 0.248 nan 8.210 nan 0.000 0.413 13 T N 0.984 115.558 114.554 0.033 0.000 2.635 13 T HA -0.197 4.154 4.350 0.001 0.000 0.267 13 T C 1.843 176.588 174.700 0.076 0.000 1.040 13 T CA 1.447 63.569 62.100 0.037 0.000 1.156 13 T CB -0.292 68.579 68.868 0.004 0.000 0.863 13 T HN 0.053 nan 8.240 nan 0.000 0.430 14 L N 1.152 122.416 121.223 0.067 0.000 1.971 14 L HA -0.141 4.200 4.340 0.001 0.000 0.215 14 L C 2.711 179.666 176.870 0.141 0.000 1.072 14 L CA 1.852 56.761 54.840 0.114 0.000 0.758 14 L CB -1.357 40.746 42.059 0.074 0.000 0.889 14 L HN 0.376 nan 8.230 nan 0.000 0.433 15 Q N -1.407 118.446 119.800 0.089 0.000 2.096 15 Q HA -0.286 4.055 4.340 0.001 0.000 0.208 15 Q C 2.396 178.447 176.000 0.084 0.000 0.993 15 Q CA 2.641 58.489 55.803 0.075 0.000 0.862 15 Q CB -0.247 28.524 28.738 0.055 0.000 0.915 15 Q HN 0.461 nan 8.270 nan 0.000 0.416 16 S N -1.195 114.559 115.700 0.091 0.000 2.368 16 S HA -0.167 4.304 4.470 0.001 0.000 0.224 16 S C 1.645 176.316 174.600 0.119 0.000 1.029 16 S CA 1.075 59.324 58.200 0.081 0.000 0.988 16 S CB -0.485 62.755 63.200 0.066 0.000 0.838 16 S HN 0.647 nan 8.310 nan 0.000 0.462 17 Y N 2.039 122.363 120.300 0.039 0.000 2.133 17 Y HA 0.038 4.589 4.550 0.001 0.000 0.287 17 Y C 1.917 177.912 175.900 0.157 0.000 1.134 17 Y CA 1.577 59.727 58.100 0.085 0.000 1.133 17 Y CB -0.463 38.027 38.460 0.050 0.000 0.987 17 Y HN 0.200 nan 8.280 nan 0.000 0.502 18 L N -0.592 120.714 121.223 0.138 0.000 2.261 18 L HA -0.253 4.087 4.340 0.001 0.000 0.216 18 L C 2.074 178.924 176.870 -0.034 0.000 1.114 18 L CA 1.710 56.565 54.840 0.026 0.000 0.777 18 L CB -0.821 41.285 42.059 0.078 0.000 0.910 18 L HN 0.303 nan 8.230 nan 0.000 0.440 19 T N -1.458 113.093 114.554 -0.005 0.000 2.896 19 T HA -0.196 4.154 4.350 0.001 0.000 0.263 19 T C 1.632 176.282 174.700 -0.083 0.000 1.050 19 T CA 1.112 63.196 62.100 -0.027 0.000 1.140 19 T CB -0.254 68.611 68.868 -0.005 0.000 0.877 19 T HN 0.432 nan 8.240 nan 0.000 0.457 20 Y N 1.894 122.055 120.300 -0.232 0.000 2.200 20 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 20 Y C 2.591 178.339 175.900 -0.255 0.000 1.137 20 Y CA 1.253 59.191 58.100 -0.271 0.000 1.163 20 Y CB -0.463 37.822 38.460 -0.293 0.000 0.988 20 Y HN -0.023 nan 8.280 nan 0.000 0.518 21 Q N 1.206 120.639 119.800 -0.611 0.000 2.030 21 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 21 Q C 2.558 178.342 176.000 -0.360 0.000 0.986 21 Q CA 2.415 57.867 55.803 -0.584 0.000 0.843 21 Q CB -1.109 27.419 28.738 -0.351 0.000 0.904 21 Q HN 0.634 nan 8.270 nan 0.000 0.420 22 A N -0.718 121.974 122.820 -0.213 0.000 1.948 22 A HA -0.190 4.130 4.320 0.001 0.000 0.220 22 A C 2.286 179.794 177.584 -0.126 0.000 1.177 22 A CA 1.909 53.871 52.037 -0.126 0.000 0.636 22 A CB -0.805 18.157 19.000 -0.064 0.000 0.815 22 A HN 0.269 nan 8.150 nan 0.000 0.449 23 V N -0.583 119.232 119.914 -0.166 0.000 2.379 23 V HA -0.200 3.920 4.120 0.001 0.000 0.245 23 V C 2.545 178.551 176.094 -0.146 0.000 1.044 23 V CA 2.111 64.349 62.300 -0.104 0.000 1.036 23 V CB -0.808 30.986 31.823 -0.049 0.000 0.664 23 V HN 0.658 nan 8.190 nan 0.000 0.453 24 R N -0.010 120.308 120.500 -0.304 0.000 2.097 24 R HA -0.227 4.113 4.340 0.001 0.000 0.236 24 R C 2.278 178.483 176.300 -0.158 0.000 1.135 24 R CA 2.194 58.128 56.100 -0.276 0.000 0.934 24 R CB -0.653 29.363 30.300 -0.474 0.000 0.846 24 R HN 0.405 nan 8.270 nan 0.000 0.431 25 L N 0.759 121.885 121.223 -0.160 0.000 2.043 25 L HA -0.160 4.180 4.340 0.001 0.000 0.212 25 L C 2.032 178.867 176.870 -0.059 0.000 1.075 25 L CA 1.796 56.580 54.840 -0.094 0.000 0.752 25 L CB -0.385 41.623 42.059 -0.084 0.000 0.891 25 L HN 0.349 nan 8.230 nan 0.000 0.432 26 I N -0.863 119.675 120.570 -0.054 0.000 2.252 26 I HA -0.277 3.893 4.170 0.001 0.000 0.245 26 I C 2.346 178.458 176.117 -0.008 0.000 1.102 26 I CA 1.452 62.738 61.300 -0.023 0.000 1.385 26 I CB -0.384 37.610 38.000 -0.010 0.000 1.064 26 I HN 0.375 nan 8.210 nan 0.000 0.414 27 S N -0.221 115.475 115.700 -0.007 0.000 2.453 27 S HA -0.191 4.280 4.470 0.001 0.000 0.231 27 S C 1.779 176.382 174.600 0.005 0.000 1.005 27 S CA 0.638 58.846 58.200 0.014 0.000 0.949 27 S CB -0.262 62.955 63.200 0.028 0.000 0.774 27 S HN 0.345 nan 8.310 nan 0.000 0.510 28 Q N 2.034 121.826 119.800 -0.013 0.000 1.965 28 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 28 Q C 2.248 178.244 176.000 -0.006 0.000 0.981 28 Q CA 1.819 57.615 55.803 -0.012 0.000 0.834 28 Q CB -0.855 27.868 28.738 -0.025 0.000 0.900 28 Q HN 0.684 nan 8.270 nan 0.000 0.426 29 Q N -0.361 119.433 119.800 -0.009 0.000 2.118 29 Q HA -0.211 4.129 4.340 0.001 0.000 0.211 29 Q C 2.076 178.077 176.000 0.000 0.000 0.998 29 Q CA 1.894 57.694 55.803 -0.005 0.000 0.872 29 Q CB -0.354 28.380 28.738 -0.008 0.000 0.925 29 Q HN 0.378 nan 8.270 nan 0.000 0.414 30 L N 0.487 121.713 121.223 0.005 0.000 2.291 30 L HA -0.106 4.234 4.340 0.001 0.000 0.214 30 L C 2.590 179.470 176.870 0.017 0.000 1.120 30 L CA 0.909 55.757 54.840 0.012 0.000 0.799 30 L CB -0.536 41.536 42.059 0.022 0.000 0.925 30 L HN 0.333 nan 8.230 nan 0.000 0.446 31 S N -0.560 115.150 115.700 0.017 0.000 2.383 31 S HA -0.278 4.192 4.470 0.001 0.000 0.229 31 S C 1.783 176.392 174.600 0.014 0.000 1.030 31 S CA 1.508 59.719 58.200 0.019 0.000 1.002 31 S CB -0.263 62.947 63.200 0.017 0.000 0.829 31 S HN 0.529 nan 8.310 nan 0.000 0.467 32 E N 0.390 120.595 120.200 0.009 0.000 2.046 32 E HA -0.112 4.238 4.350 0.001 0.000 0.190 32 E C 1.961 178.565 176.600 0.005 0.000 0.982 32 E CA 1.451 57.854 56.400 0.006 0.000 0.800 32 E CB -0.144 29.557 29.700 0.003 0.000 0.756 32 E HN 0.577 nan 8.360 nan 0.000 0.449 33 T N -0.900 113.657 114.554 0.004 0.000 3.018 33 T HA 0.146 4.496 4.350 0.001 0.000 0.246 33 T C 0.235 174.935 174.700 0.000 0.000 1.026 33 T CA -0.074 62.026 62.100 0.001 0.000 1.081 33 T CB 0.239 69.106 68.868 -0.002 0.000 0.970 33 T HN 0.016 nan 8.240 nan 0.000 0.475 34 N N 1.547 120.250 118.700 0.004 0.000 2.726 34 N HA 0.191 4.931 4.740 0.001 0.000 0.253 34 N C -2.468 173.053 175.510 0.019 0.000 1.530 34 N CA -0.872 52.181 53.050 0.004 0.000 0.772 34 N CB 2.092 40.577 38.487 -0.004 0.000 1.220 34 N HN 0.267 nan 8.380 nan 0.000 0.508 35 P HA -0.137 nan 4.420 nan 0.000 0.218 35 P C 1.510 178.839 177.300 0.049 0.000 1.148 35 P CA 1.133 64.252 63.100 0.032 0.000 0.822 35 P CB 0.417 32.132 31.700 0.025 0.000 0.784 36 G N 0.637 109.463 108.800 0.044 0.000 2.545 36 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 36 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 36 G C 1.719 176.683 174.900 0.106 0.000 1.218 36 G CA 0.935 46.073 45.100 0.063 0.000 0.787 36 G HN 0.277 nan 8.290 nan 0.000 0.571 37 Q N 0.133 119.975 119.800 0.070 0.000 2.077 37 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 37 Q C 3.033 179.138 176.000 0.174 0.000 0.989 37 Q CA 1.463 57.327 55.803 0.102 0.000 0.853 37 Q CB -0.348 28.401 28.738 0.020 0.000 0.907 37 Q HN 0.488 nan 8.270 nan 0.000 0.418 38 A N 0.536 123.422 122.820 0.111 0.000 1.940 38 A HA -0.194 4.127 4.320 0.001 0.000 0.219 38 A C 1.965 179.622 177.584 0.121 0.000 1.176 38 A CA 1.316 53.413 52.037 0.101 0.000 0.631 38 A CB -0.562 18.474 19.000 0.060 0.000 0.814 38 A HN 0.346 nan 8.150 nan 0.000 0.446 39 I N -3.059 117.591 120.570 0.133 0.000 2.406 39 I HA -0.187 3.984 4.170 0.001 0.000 0.249 39 I C 2.295 178.516 176.117 0.173 0.000 1.122 39 I CA 0.985 62.361 61.300 0.126 0.000 1.431 39 I CB -0.216 37.847 38.000 0.106 0.000 1.087 39 I HN 0.681 nan 8.210 nan 0.000 0.424 40 W N 1.132 122.458 121.300 0.045 0.000 2.378 40 W HA -0.230 4.430 4.660 0.001 0.000 0.313 40 W C 2.260 178.838 176.519 0.098 0.000 1.197 40 W CA 1.055 58.438 57.345 0.063 0.000 1.304 40 W CB -0.257 29.222 29.460 0.032 0.000 1.148 40 W HN 0.005 nan 8.180 nan 0.000 0.494 41 L N 1.297 122.729 121.223 0.348 0.000 2.129 41 L HA -0.078 4.262 4.340 0.001 0.000 0.212 41 L C 2.359 179.283 176.870 0.090 0.000 1.087 41 L CA 2.469 57.421 54.840 0.188 0.000 0.757 41 L CB -1.470 40.718 42.059 0.214 0.000 0.896 41 L HN 0.159 nan 8.230 nan 0.000 0.434 42 G N -1.708 107.135 108.800 0.072 0.000 2.404 42 G HA2 -0.202 3.758 3.960 0.001 0.000 0.214 42 G HA3 -0.202 3.758 3.960 0.001 0.000 0.214 42 G C 1.493 176.405 174.900 0.020 0.000 1.189 42 G CA 0.526 45.661 45.100 0.058 0.000 0.789 42 G HN 0.447 nan 8.290 nan 0.000 0.533 43 E N -0.459 119.714 120.200 -0.045 0.000 2.110 43 E HA -0.078 4.272 4.350 0.001 0.000 0.193 43 E C 1.998 178.506 176.600 -0.154 0.000 0.988 43 E CA 0.577 56.917 56.400 -0.099 0.000 0.804 43 E CB -0.224 29.406 29.700 -0.117 0.000 0.745 43 E HN 0.451 nan 8.360 nan 0.000 0.458 44 F N 1.274 120.940 119.950 -0.474 0.000 2.126 44 F HA -0.213 4.315 4.527 0.001 0.000 0.299 44 F C 2.144 177.875 175.800 -0.116 0.000 1.096 44 F CA 1.373 59.092 58.000 -0.469 0.000 1.255 44 F CB -0.007 38.440 39.000 -0.922 0.000 0.997 44 F HN -0.143 nan 8.300 nan 0.000 0.479 45 S N 0.091 115.932 115.700 0.235 0.000 2.547 45 S HA -0.098 4.372 4.470 0.001 0.000 0.235 45 S C 1.999 176.659 174.600 0.100 0.000 0.980 45 S CA 1.095 59.485 58.200 0.316 0.000 0.941 45 S CB -0.511 62.888 63.200 0.331 0.000 0.763 45 S HN 0.582 nan 8.310 nan 0.000 0.532 46 K N 1.464 121.855 120.400 -0.015 0.000 2.242 46 K HA 0.213 4.534 4.320 0.001 0.000 0.200 46 K C 1.834 178.342 176.600 -0.154 0.000 1.050 46 K CA 0.390 56.639 56.287 -0.062 0.000 0.981 46 K CB -0.372 32.094 32.500 -0.056 0.000 0.795 46 K HN 0.300 nan 8.250 nan 0.000 0.477 47 R N -0.281 120.053 120.500 -0.277 0.000 2.299 47 R HA 0.128 4.468 4.340 0.001 0.000 0.197 47 R C -0.368 175.464 176.300 -0.779 0.000 0.971 47 R CA 0.379 56.186 56.100 -0.489 0.000 1.030 47 R CB 0.014 29.977 30.300 -0.563 0.000 0.932 47 R HN 0.618 nan 8.270 nan 0.000 0.477 48 H N -0.199 118.675 119.070 -0.327 0.000 3.162 48 H HA 0.166 4.723 4.556 0.001 0.000 0.309 48 H C -2.504 172.847 175.328 0.038 0.000 1.156 48 H CA -2.052 53.847 56.048 -0.248 0.000 1.586 48 H CB 1.218 30.607 29.762 -0.622 0.000 1.740 48 H HN -0.078 nan 8.280 nan 0.000 0.525 49 P HA -0.086 nan 4.420 nan 0.000 0.260 49 P C 1.012 178.406 177.300 0.157 0.000 1.185 49 P CA 0.162 63.323 63.100 0.102 0.000 0.763 49 P CB 1.003 32.731 31.700 0.046 0.000 0.776 50 I N 4.048 124.652 120.570 0.056 0.000 2.614 50 I HA -0.243 3.928 4.170 0.001 0.000 0.258 50 I C 2.472 178.537 176.117 -0.087 0.000 1.189 50 I CA 2.147 63.343 61.300 -0.172 0.000 1.462 50 I CB -0.862 36.972 38.000 -0.277 0.000 1.092 50 I HN 0.360 nan 8.210 nan 0.000 0.442 51 Q N -0.040 119.744 119.800 -0.026 0.000 2.226 51 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 51 Q C 1.321 177.333 176.000 0.021 0.000 0.975 51 Q CA 1.498 57.293 55.803 -0.013 0.000 0.866 51 Q CB -0.810 27.918 28.738 -0.016 0.000 0.915 51 Q HN 0.576 nan 8.270 nan 0.000 0.440 52 E N 0.861 121.092 120.200 0.051 0.000 1.964 52 E HA 0.150 4.500 4.350 0.001 0.000 0.264 52 E C 1.108 177.777 176.600 0.116 0.000 1.120 52 E CA 0.430 56.876 56.400 0.077 0.000 1.061 52 E CB 0.494 30.246 29.700 0.086 0.000 1.190 52 E HN 0.646 nan 8.360 nan 0.000 0.459 53 S N 2.072 117.825 115.700 0.088 0.000 2.356 53 S HA -0.191 4.280 4.470 0.001 0.000 0.223 53 S C 1.275 175.978 174.600 0.172 0.000 1.032 53 S CA 1.271 59.534 58.200 0.106 0.000 1.005 53 S CB 0.094 63.331 63.200 0.062 0.000 0.867 53 S HN 0.224 nan 8.310 nan 0.000 0.449 54 D N 1.306 121.780 120.400 0.123 0.000 2.178 54 D HA 0.007 4.647 4.640 0.001 0.000 0.201 54 D C 1.943 178.317 176.300 0.123 0.000 0.980 54 D CA 0.975 55.042 54.000 0.111 0.000 0.842 54 D CB -0.263 40.583 40.800 0.076 0.000 0.948 54 D HN 0.459 nan 8.370 nan 0.000 0.472 55 L N -0.644 120.661 121.223 0.136 0.000 2.131 55 L HA -0.119 4.221 4.340 0.001 0.000 0.206 55 L C 2.356 179.318 176.870 0.154 0.000 1.087 55 L CA 0.499 55.413 54.840 0.124 0.000 0.767 55 L CB -0.484 41.644 42.059 0.115 0.000 0.917 55 L HN 0.030 nan 8.230 nan 0.000 0.441 56 Y N 1.373 121.730 120.300 0.095 0.000 2.053 56 Y HA -0.290 4.261 4.550 0.001 0.000 0.277 56 Y C 2.383 178.378 175.900 0.158 0.000 1.159 56 Y CA 1.809 60.003 58.100 0.157 0.000 1.125 56 Y CB -0.234 38.329 38.460 0.172 0.000 0.969 56 Y HN -0.021 nan 8.280 nan 0.000 0.492 57 L N -0.162 121.215 121.223 0.256 0.000 2.141 57 L HA -0.183 4.157 4.340 0.001 0.000 0.209 57 L C 2.349 179.234 176.870 0.025 0.000 1.094 57 L CA 1.530 56.438 54.840 0.114 0.000 0.763 57 L CB -0.545 41.603 42.059 0.149 0.000 0.908 57 L HN 0.310 nan 8.230 nan 0.000 0.437 58 E N 0.241 120.468 120.200 0.046 0.000 2.072 58 E HA -0.175 4.175 4.350 0.001 0.000 0.190 58 E C 2.372 178.971 176.600 -0.000 0.000 0.982 58 E CA 1.033 57.447 56.400 0.023 0.000 0.803 58 E CB -0.107 29.615 29.700 0.037 0.000 0.755 58 E HN 0.474 nan 8.360 nan 0.000 0.453 59 A N 1.193 123.999 122.820 -0.023 0.000 1.865 59 A HA -0.258 4.063 4.320 0.001 0.000 0.217 59 A C 2.162 179.762 177.584 0.026 0.000 1.191 59 A CA 1.743 53.739 52.037 -0.068 0.000 0.623 59 A CB -0.577 18.181 19.000 -0.403 0.000 0.826 59 A HN 0.252 nan 8.150 nan 0.000 0.444 60 M N -1.761 117.822 119.600 -0.028 0.000 2.108 60 M HA -0.176 4.304 4.480 0.001 0.000 0.261 60 M C 2.112 178.353 176.300 -0.097 0.000 1.066 60 M CA 1.676 56.832 55.300 -0.239 0.000 1.107 60 M CB -0.200 32.037 32.600 -0.606 0.000 1.356 60 M HN 0.345 nan 8.290 nan 0.000 0.406 61 M N 0.302 119.860 119.600 -0.068 0.000 2.128 61 M HA -0.287 4.193 4.480 0.001 0.000 0.253 61 M C 1.938 178.225 176.300 -0.022 0.000 1.079 61 M CA 1.979 57.255 55.300 -0.039 0.000 1.082 61 M CB -1.396 31.194 32.600 -0.017 0.000 1.335 61 M HN 0.369 nan 8.290 nan 0.000 0.401 62 L N -1.423 119.805 121.223 0.008 0.000 2.156 62 L HA -0.185 4.155 4.340 0.001 0.000 0.208 62 L C 2.115 179.003 176.870 0.030 0.000 1.095 62 L CA 0.990 55.846 54.840 0.026 0.000 0.770 62 L CB -0.351 41.739 42.059 0.052 0.000 0.914 62 L HN 0.380 nan 8.230 nan 0.000 0.439 63 E N -1.204 119.027 120.200 0.052 0.000 2.244 63 E HA 0.057 4.407 4.350 0.001 0.000 0.196 63 E C 0.416 176.921 176.600 -0.158 0.000 0.939 63 E CA 0.103 56.530 56.400 0.044 0.000 0.884 63 E CB 0.440 30.329 29.700 0.316 0.000 0.850 63 E HN 0.153 nan 8.360 nan 0.000 0.481 64 N N 0.706 119.282 118.700 -0.206 0.000 2.653 64 N HA 0.098 4.838 4.740 0.001 0.000 0.261 64 N C -0.157 175.235 175.510 -0.196 0.000 1.216 64 N CA 0.044 52.905 53.050 -0.315 0.000 0.784 64 N CB 1.068 39.172 38.487 -0.637 0.000 1.327 64 N HN -0.103 nan 8.380 nan 0.000 0.539 65 K N 0.877 121.193 120.400 -0.141 0.000 2.148 65 K HA -0.081 4.239 4.320 0.001 0.000 0.204 65 K C 1.396 177.941 176.600 -0.092 0.000 1.050 65 K CA 0.869 57.099 56.287 -0.096 0.000 0.942 65 K CB 0.379 32.836 32.500 -0.072 0.000 0.724 65 K HN 0.535 nan 8.250 nan 0.000 0.446 66 E N 0.670 120.804 120.200 -0.110 0.000 2.077 66 E HA -0.201 4.149 4.350 0.001 0.000 0.193 66 E C 1.757 178.308 176.600 -0.082 0.000 0.989 66 E CA 0.899 57.245 56.400 -0.091 0.000 0.800 66 E CB 0.176 29.815 29.700 -0.102 0.000 0.746 66 E HN 0.066 nan 8.360 nan 0.000 0.452 67 L N 0.440 121.598 121.223 -0.109 0.000 2.056 67 L HA -0.144 4.196 4.340 0.001 0.000 0.207 67 L C 2.462 179.305 176.870 -0.046 0.000 1.078 67 L CA 1.003 55.800 54.840 -0.072 0.000 0.749 67 L CB -0.961 41.054 42.059 -0.074 0.000 0.901 67 L HN 0.087 nan 8.230 nan 0.000 0.433 68 V N -0.666 119.210 119.914 -0.064 0.000 2.343 68 V HA -0.264 3.856 4.120 0.001 0.000 0.247 68 V C 2.462 178.547 176.094 -0.015 0.000 1.051 68 V CA 1.330 63.608 62.300 -0.038 0.000 1.036 68 V CB -0.600 31.193 31.823 -0.050 0.000 0.654 68 V HN 0.330 nan 8.190 nan 0.000 0.451 69 L N -0.790 120.417 121.223 -0.026 0.000 2.201 69 L HA -0.096 4.244 4.340 0.001 0.000 0.212 69 L C 2.794 179.658 176.870 -0.011 0.000 1.105 69 L CA 1.124 55.954 54.840 -0.017 0.000 0.775 69 L CB -0.570 41.474 42.059 -0.024 0.000 0.913 69 L HN 0.215 nan 8.230 nan 0.000 0.440 70 R N 0.697 121.189 120.500 -0.014 0.000 2.057 70 R HA -0.043 4.297 4.340 0.001 0.000 0.229 70 R C 2.243 178.544 176.300 0.001 0.000 1.136 70 R CA 1.379 57.474 56.100 -0.009 0.000 0.952 70 R CB -0.359 29.934 30.300 -0.013 0.000 0.848 70 R HN 0.333 nan 8.270 nan 0.000 0.430 71 I N 1.436 122.013 120.570 0.012 0.000 2.264 71 I HA -0.331 3.839 4.170 0.001 0.000 0.248 71 I C 2.334 178.466 176.117 0.024 0.000 1.111 71 I CA 1.224 62.539 61.300 0.027 0.000 1.382 71 I CB -0.444 37.596 38.000 0.067 0.000 1.060 71 I HN 0.131 nan 8.210 nan 0.000 0.418 72 L N 0.147 121.383 121.223 0.022 0.000 1.970 72 L HA -0.207 4.133 4.340 0.001 0.000 0.212 72 L C 2.721 179.598 176.870 0.012 0.000 1.071 72 L CA 1.896 56.748 54.840 0.020 0.000 0.751 72 L CB -1.380 40.689 42.059 0.016 0.000 0.889 72 L HN 0.229 nan 8.230 nan 0.000 0.432 73 T N -0.230 114.327 114.554 0.006 0.000 2.720 73 T HA -0.151 4.199 4.350 0.001 0.000 0.268 73 T C 2.032 176.733 174.700 0.002 0.000 1.037 73 T CA 1.379 63.481 62.100 0.003 0.000 1.144 73 T CB -0.265 68.602 68.868 -0.001 0.000 0.864 73 T HN 0.055 nan 8.240 nan 0.000 0.444 74 V N 2.785 122.698 119.914 -0.000 0.000 2.307 74 V HA -0.186 3.935 4.120 0.001 0.000 0.245 74 V C 2.799 178.891 176.094 -0.004 0.000 1.045 74 V CA 1.919 64.216 62.300 -0.005 0.000 1.024 74 V CB -0.712 31.103 31.823 -0.013 0.000 0.651 74 V HN 0.514 nan 8.190 nan 0.000 0.449 75 R N 0.937 121.436 120.500 -0.002 0.000 2.105 75 R HA -0.257 4.084 4.340 0.001 0.000 0.239 75 R C 2.060 178.365 176.300 0.009 0.000 1.135 75 R CA 2.378 58.478 56.100 0.000 0.000 0.967 75 R CB -0.578 29.726 30.300 0.007 0.000 0.861 75 R HN 0.671 nan 8.270 nan 0.000 0.442 76 E N 0.606 120.811 120.200 0.010 0.000 2.072 76 E HA -0.158 4.193 4.350 0.001 0.000 0.191 76 E C 1.477 178.083 176.600 0.009 0.000 0.985 76 E CA 1.218 57.623 56.400 0.010 0.000 0.801 76 E CB 0.056 29.761 29.700 0.008 0.000 0.750 76 E HN 0.411 nan 8.360 nan 0.000 0.452 77 N N 0.653 119.357 118.700 0.008 0.000 2.084 77 N HA -0.165 4.576 4.740 0.001 0.000 0.190 77 N C 1.857 177.378 175.510 0.018 0.000 1.030 77 N CA 0.738 53.794 53.050 0.011 0.000 0.849 77 N CB -0.494 37.998 38.487 0.009 0.000 1.012 77 N HN 0.124 nan 8.380 nan 0.000 0.423 78 L N 1.386 122.618 121.223 0.015 0.000 1.990 78 L HA -0.183 4.158 4.340 0.001 0.000 0.213 78 L C 2.306 179.197 176.870 0.034 0.000 1.072 78 L CA 1.716 56.570 54.840 0.023 0.000 0.755 78 L CB -1.122 40.941 42.059 0.007 0.000 0.889 78 L HN 0.159 nan 8.230 nan 0.000 0.432 79 A N -1.042 121.794 122.820 0.026 0.000 1.859 79 A HA -0.317 4.004 4.320 0.001 0.000 0.217 79 A C 2.307 179.896 177.584 0.009 0.000 1.198 79 A CA 2.053 54.105 52.037 0.025 0.000 0.629 79 A CB -0.812 18.200 19.000 0.019 0.000 0.830 79 A HN 0.479 nan 8.150 nan 0.000 0.446 80 E N -0.943 119.259 120.200 0.004 0.000 2.265 80 E HA -0.071 4.279 4.350 0.001 0.000 0.196 80 E C 1.729 178.323 176.600 -0.010 0.000 0.996 80 E CA 1.068 57.461 56.400 -0.012 0.000 0.832 80 E CB -0.289 29.409 29.700 -0.005 0.000 0.756 80 E HN 0.565 nan 8.360 nan 0.000 0.491 81 G N -1.218 107.601 108.800 0.031 0.000 2.719 81 G HA2 -0.033 3.928 3.960 0.001 0.000 0.211 81 G HA3 -0.033 3.928 3.960 0.001 0.000 0.211 81 G C 1.394 176.389 174.900 0.158 0.000 1.140 81 G CA 0.218 45.374 45.100 0.093 0.000 0.790 81 G HN 0.176 nan 8.290 nan 0.000 0.529 82 V N 0.694 120.670 119.914 0.103 0.000 2.685 82 V HA 0.135 4.255 4.120 0.001 0.000 0.244 82 V C 2.709 178.835 176.094 0.052 0.000 1.054 82 V CA 0.535 62.926 62.300 0.152 0.000 1.076 82 V CB -0.131 31.767 31.823 0.125 0.000 0.725 82 V HN 0.256 nan 8.190 nan 0.000 0.467 83 L N 0.718 121.917 121.223 -0.040 0.000 2.012 83 L HA -0.193 4.148 4.340 0.001 0.000 0.210 83 L C 3.077 179.839 176.870 -0.180 0.000 1.073 83 L CA 2.221 57.016 54.840 -0.074 0.000 0.748 83 L CB -1.021 41.001 42.059 -0.062 0.000 0.891 83 L HN 0.530 nan 8.230 nan 0.000 0.431 84 E N 0.486 120.449 120.200 -0.396 0.000 2.130 84 E HA -0.256 4.095 4.350 0.001 0.000 0.196 84 E C 1.634 177.947 176.600 -0.479 0.000 0.998 84 E CA 1.915 57.987 56.400 -0.545 0.000 0.806 84 E CB -1.116 28.096 29.700 -0.813 0.000 0.738 84 E HN 0.647 nan 8.360 nan 0.000 0.459 85 F N -0.458 119.496 119.950 0.006 0.000 2.732 85 F HA 0.335 4.863 4.527 0.000 0.000 0.303 85 F C 1.911 177.714 175.800 0.004 0.000 1.110 85 F CA -0.234 57.769 58.000 0.005 0.000 1.355 85 F CB 0.268 39.273 39.000 0.008 0.000 1.081 85 F HN 0.065 nan 8.300 nan 0.000 0.565 86 L N 0.537 121.813 121.223 0.087 0.000 2.102 86 L HA -0.005 4.336 4.340 0.001 0.000 0.202 86 L C -0.251 176.639 176.870 0.034 0.000 1.076 86 L CA 0.921 55.798 54.840 0.062 0.000 0.761 86 L CB -1.516 40.563 42.059 0.032 0.000 0.921 86 L HN 0.029 nan 8.230 nan 0.000 0.444 87 P HA -0.204 nan 4.420 nan 0.000 0.216 87 P C 1.025 178.332 177.300 0.012 0.000 1.157 87 P CA 1.434 64.532 63.100 -0.003 0.000 0.880 87 P CB 0.087 31.776 31.700 -0.019 0.000 0.791 88 E N -1.288 118.934 120.200 0.037 0.000 2.072 88 E HA -0.073 4.277 4.350 0.001 0.000 0.190 88 E C 2.122 178.745 176.600 0.039 0.000 0.982 88 E CA 1.151 57.575 56.400 0.040 0.000 0.803 88 E CB -1.072 28.666 29.700 0.062 0.000 0.755 88 E HN 0.248 nan 8.360 nan 0.000 0.453 89 M N 0.176 119.809 119.600 0.056 0.000 2.086 89 M HA -0.147 4.334 4.480 0.001 0.000 0.261 89 M C 2.124 178.440 176.300 0.026 0.000 1.067 89 M CA 1.228 56.554 55.300 0.045 0.000 1.116 89 M CB -0.287 32.351 32.600 0.063 0.000 1.348 89 M HN 0.031 nan 8.290 nan 0.000 0.407 90 V N 0.254 120.180 119.914 0.019 0.000 2.323 90 V HA -0.214 3.906 4.120 0.001 0.000 0.244 90 V C 2.300 178.395 176.094 0.002 0.000 1.041 90 V CA 1.203 63.507 62.300 0.005 0.000 1.025 90 V CB -0.670 31.150 31.823 -0.005 0.000 0.656 90 V HN 0.371 nan 8.190 nan 0.000 0.451 91 L N 0.738 121.960 121.223 -0.001 0.000 2.046 91 L HA -0.143 4.198 4.340 0.001 0.000 0.208 91 L C 2.685 179.556 176.870 0.003 0.000 1.077 91 L CA 2.547 57.385 54.840 -0.005 0.000 0.747 91 L CB -1.085 40.967 42.059 -0.012 0.000 0.896 91 L HN 0.430 nan 8.230 nan 0.000 0.432 92 S N -1.042 114.662 115.700 0.007 0.000 2.348 92 S HA -0.289 4.182 4.470 0.001 0.000 0.221 92 S C 1.969 176.574 174.600 0.009 0.000 1.033 92 S CA 1.677 59.882 58.200 0.009 0.000 1.010 92 S CB -0.416 62.790 63.200 0.011 0.000 0.891 92 S HN 0.687 nan 8.310 nan 0.000 0.442 93 Q N 0.172 119.978 119.800 0.010 0.000 2.135 93 Q HA -0.017 4.323 4.340 0.001 0.000 0.204 93 Q C 2.231 178.240 176.000 0.016 0.000 0.981 93 Q CA 1.830 57.640 55.803 0.011 0.000 0.856 93 Q CB -0.335 28.410 28.738 0.011 0.000 0.902 93 Q HN 0.655 nan 8.270 nan 0.000 0.425 94 I N 0.527 121.106 120.570 0.014 0.000 2.202 94 I HA -0.275 3.895 4.170 0.001 0.000 0.242 94 I C 2.158 178.290 176.117 0.026 0.000 1.091 94 I CA 1.101 62.413 61.300 0.021 0.000 1.368 94 I CB -0.222 37.785 38.000 0.012 0.000 1.058 94 I HN 0.102 nan 8.210 nan 0.000 0.410 95 K N 0.293 120.703 120.400 0.017 0.000 2.113 95 K HA -0.289 4.032 4.320 0.001 0.000 0.208 95 K C 2.150 178.761 176.600 0.018 0.000 1.047 95 K CA 1.675 57.972 56.287 0.017 0.000 0.928 95 K CB -0.179 32.327 32.500 0.010 0.000 0.716 95 K HN 0.402 nan 8.250 nan 0.000 0.446 96 Q N 0.064 119.873 119.800 0.015 0.000 2.137 96 Q HA -0.081 4.260 4.340 0.001 0.000 0.198 96 Q C 2.149 178.155 176.000 0.010 0.000 0.960 96 Q CA 1.173 56.981 55.803 0.008 0.000 0.847 96 Q CB 0.098 28.837 28.738 0.002 0.000 0.915 96 Q HN 0.104 nan 8.270 nan 0.000 0.448 97 S N 0.228 115.947 115.700 0.031 0.000 2.368 97 S HA -0.139 4.331 4.470 0.001 0.000 0.224 97 S C 1.611 176.295 174.600 0.142 0.000 1.029 97 S CA 1.358 59.599 58.200 0.068 0.000 0.988 97 S CB -0.274 62.990 63.200 0.108 0.000 0.838 97 S HN 0.455 nan 8.310 nan 0.000 0.462 98 N N 1.430 120.196 118.700 0.110 0.000 2.018 98 N HA -0.080 4.660 4.740 0.001 0.000 0.196 98 N C 1.902 177.464 175.510 0.086 0.000 1.043 98 N CA 1.535 54.648 53.050 0.105 0.000 0.856 98 N CB -1.455 37.066 38.487 0.056 0.000 1.042 98 N HN 0.497 nan 8.380 nan 0.000 0.423 99 G N 1.653 110.478 108.800 0.043 0.000 2.631 99 G HA2 -0.350 3.610 3.960 0.001 0.000 0.219 99 G HA3 -0.350 3.610 3.960 0.001 0.000 0.219 99 G C 1.449 176.350 174.900 0.001 0.000 1.214 99 G CA 1.402 46.514 45.100 0.019 0.000 0.785 99 G HN 0.328 nan 8.290 nan 0.000 0.596 100 N N 0.385 119.060 118.700 -0.042 0.000 2.137 100 N HA -0.090 4.650 4.740 0.001 0.000 0.190 100 N C 1.843 177.263 175.510 -0.149 0.000 1.017 100 N CA 1.537 54.514 53.050 -0.122 0.000 0.859 100 N CB -0.616 37.742 38.487 -0.215 0.000 1.002 100 N HN 0.644 nan 8.380 nan 0.000 0.428 101 H N 0.054 119.124 119.070 -0.000 0.000 2.343 101 H HA 0.190 4.747 4.556 0.000 0.000 0.303 101 H C 2.166 177.494 175.328 0.000 0.000 1.068 101 H CA 0.988 57.036 56.048 -0.000 0.000 1.359 101 H CB 0.147 29.909 29.762 -0.001 0.000 1.402 101 H HN 0.055 nan 8.280 nan 0.000 0.515 102 R N 0.409 120.983 120.500 0.123 0.000 2.094 102 R HA -0.192 4.148 4.340 0.001 0.000 0.239 102 R C 2.423 178.745 176.300 0.038 0.000 1.137 102 R CA 1.854 57.993 56.100 0.065 0.000 0.943 102 R CB -0.209 30.118 30.300 0.046 0.000 0.850 102 R HN 0.248 nan 8.270 nan 0.000 0.433 103 R N 0.585 121.098 120.500 0.021 0.000 2.097 103 R HA -0.150 4.190 4.340 0.001 0.000 0.236 103 R C 2.048 178.351 176.300 0.005 0.000 1.135 103 R CA 2.265 58.368 56.100 0.005 0.000 0.934 103 R CB -0.393 29.902 30.300 -0.009 0.000 0.846 103 R HN 0.313 nan 8.270 nan 0.000 0.431 104 S N 0.165 115.864 115.700 -0.001 0.000 2.660 104 S HA -0.052 4.418 4.470 0.001 0.000 0.228 104 S C 1.594 176.206 174.600 0.020 0.000 0.966 104 S CA 0.465 58.666 58.200 0.001 0.000 0.940 104 S CB 0.037 63.227 63.200 -0.018 0.000 0.773 104 S HN 0.434 nan 8.310 nan 0.000 0.535 105 L N 0.645 121.886 121.223 0.030 0.000 2.200 105 L HA 0.435 4.775 4.340 0.001 0.000 0.200 105 L C 1.993 178.874 176.870 0.019 0.000 1.072 105 L CA 1.165 56.023 54.840 0.030 0.000 0.787 105 L CB -0.678 41.404 42.059 0.038 0.000 0.957 105 L HN 0.310 nan 8.230 nan 0.000 0.459 106 L N -0.128 121.105 121.223 0.016 0.000 2.127 106 L HA -0.220 4.121 4.340 0.001 0.000 0.211 106 L C 2.484 179.358 176.870 0.008 0.000 1.089 106 L CA 1.479 56.325 54.840 0.011 0.000 0.757 106 L CB -0.542 41.523 42.059 0.010 0.000 0.899 106 L HN 0.375 nan 8.230 nan 0.000 0.434 107 E N 0.011 120.215 120.200 0.007 0.000 2.031 107 E HA -0.211 4.139 4.350 0.001 0.000 0.193 107 E C 2.319 178.922 176.600 0.005 0.000 0.994 107 E CA 1.193 57.596 56.400 0.004 0.000 0.800 107 E CB 0.007 29.707 29.700 0.001 0.000 0.752 107 E HN 0.324 nan 8.360 nan 0.000 0.447 108 R N -0.221 120.284 120.500 0.008 0.000 2.193 108 R HA -0.128 4.212 4.340 0.001 0.000 0.229 108 R C 1.810 178.114 176.300 0.007 0.000 1.110 108 R CA 0.595 56.700 56.100 0.008 0.000 0.988 108 R CB -0.046 30.261 30.300 0.012 0.000 0.871 108 R HN 0.121 nan 8.270 nan 0.000 0.458 109 L N -0.302 120.925 121.223 0.007 0.000 2.168 109 L HA 0.033 4.374 4.340 0.001 0.000 0.203 109 L C 1.564 178.437 176.870 0.005 0.000 1.078 109 L CA 1.301 56.145 54.840 0.006 0.000 0.780 109 L CB -0.557 41.506 42.059 0.007 0.000 0.939 109 L HN -0.008 nan 8.230 nan 0.000 0.451 110 T N 0.000 114.557 114.554 0.004 0.000 3.816 110 T HA 0.000 4.350 4.350 0.001 0.000 0.228 110 T CA 0.000 62.102 62.100 0.003 0.000 1.349 110 T CB 0.000 68.870 68.868 0.003 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658