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 3k5b_1_G DATA FIRST_RESID 21 DATA SEQUENCE GLIKSLAEKE KQLLERLEAA KKEAEERVKR AEAEAKALLE EAEAKAKALE DATA SEQUENCE AQYRERERAE TEALLARYRE RAEAEAKAVR EKAXARLDEA VALVLKEVLP 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 L N -1.297 119.926 121.223 -0.000 0.000 4.174 22 L HA 0.666 5.008 4.340 0.004 0.000 0.227 22 L C 1.229 178.099 176.870 -0.000 0.000 1.047 22 L CA 0.072 54.912 54.840 -0.000 0.000 1.420 22 L CB -1.300 40.759 42.059 -0.000 0.000 1.865 22 L HN 1.312 nan 8.230 nan 0.000 0.732 23 I N 0.562 121.132 120.570 -0.000 0.000 3.111 23 I HA 0.320 4.493 4.170 0.004 0.000 0.272 23 I C 2.333 178.450 176.117 -0.000 0.000 1.268 23 I CA 2.411 63.711 61.300 -0.000 0.000 1.467 23 I CB -1.115 36.885 38.000 -0.000 0.000 1.087 23 I HN 1.476 nan 8.210 nan 0.000 0.467 24 K N 1.201 121.601 120.400 -0.000 0.000 2.280 24 K HA -0.162 4.161 4.320 0.004 0.000 0.202 24 K C 2.395 178.995 176.600 -0.000 0.000 1.047 24 K CA 1.833 58.120 56.287 -0.000 0.000 0.942 24 K CB -1.341 31.159 32.500 -0.000 0.000 0.739 24 K HN 1.050 nan 8.250 nan 0.000 0.457 25 S N 0.602 116.302 115.700 -0.000 0.000 2.335 25 S HA -0.181 4.291 4.470 0.004 0.000 0.216 25 S C 2.306 176.906 174.600 -0.000 0.000 1.032 25 S CA 2.238 60.438 58.200 -0.000 0.000 1.000 25 S CB -1.132 62.068 63.200 -0.000 0.000 0.928 25 S HN 1.047 nan 8.310 nan 0.000 0.434 26 L N 0.093 121.316 121.223 -0.000 0.000 2.156 26 L HA 0.512 4.855 4.340 0.004 0.000 0.208 26 L C 2.929 179.799 176.870 -0.000 0.000 1.095 26 L CA 0.960 55.800 54.840 -0.000 0.000 0.770 26 L CB -2.489 39.570 42.059 -0.000 0.000 0.914 26 L HN 0.639 nan 8.230 nan 0.000 0.439 27 A N 0.369 123.189 122.820 -0.000 0.000 1.845 27 A HA -0.034 4.288 4.320 0.004 0.000 0.215 27 A C 2.463 180.047 177.584 -0.000 0.000 1.195 27 A CA 2.178 54.215 52.037 -0.000 0.000 0.616 27 A CB -1.206 17.794 19.000 -0.000 0.000 0.832 27 A HN 0.867 nan 8.150 nan 0.000 0.443 28 E N -0.868 119.332 120.200 -0.000 0.000 2.502 28 E HA 0.188 4.541 4.350 0.004 0.000 0.194 28 E C 1.789 178.389 176.600 -0.000 0.000 1.062 28 E CA 1.606 58.006 56.400 -0.000 0.000 0.867 28 E CB -1.033 28.667 29.700 -0.000 0.000 0.888 28 E HN 0.832 nan 8.360 nan 0.000 0.510 29 K N 0.523 120.923 120.400 -0.000 0.000 2.168 29 K HA 0.138 4.461 4.320 0.004 0.000 0.201 29 K C 1.962 178.562 176.600 -0.000 0.000 1.049 29 K CA 1.088 57.375 56.287 -0.000 0.000 0.974 29 K CB -0.357 32.143 32.500 -0.000 0.000 0.792 29 K HN 0.506 nan 8.250 nan 0.000 0.463 30 E N 0.737 120.937 120.200 -0.000 0.000 2.070 30 E HA -0.224 4.128 4.350 0.004 0.000 0.197 30 E C 2.243 178.843 176.600 -0.000 0.000 1.004 30 E CA 2.088 58.488 56.400 -0.000 0.000 0.805 30 E CB -0.185 29.514 29.700 -0.000 0.000 0.744 30 E HN 0.464 nan 8.360 nan 0.000 0.451 31 K N 0.606 121.006 120.400 -0.000 0.000 2.551 31 K HA -0.054 4.268 4.320 0.004 0.000 0.192 31 K C 1.485 178.085 176.600 -0.000 0.000 1.027 31 K CA 1.166 57.453 56.287 -0.000 0.000 1.059 31 K CB -0.288 32.212 32.500 -0.000 0.000 0.831 31 K HN 0.407 nan 8.250 nan 0.000 0.508 32 Q N -1.028 118.772 119.800 -0.000 0.000 2.471 32 Q HA 0.290 4.632 4.340 0.004 0.000 0.241 32 Q C 2.031 178.031 176.000 -0.000 0.000 0.886 32 Q CA 0.157 55.960 55.803 -0.000 0.000 0.953 32 Q CB 0.151 28.889 28.738 -0.000 0.000 1.108 32 Q HN 0.419 nan 8.270 nan 0.000 0.575 33 L N 0.895 122.118 121.223 -0.000 0.000 2.093 33 L HA -0.119 4.224 4.340 0.004 0.000 0.208 33 L C 2.317 179.187 176.870 -0.000 0.000 1.085 33 L CA 0.904 55.744 54.840 -0.000 0.000 0.755 33 L CB -0.240 41.819 42.059 -0.000 0.000 0.904 33 L HN 0.196 nan 8.230 nan 0.000 0.435 34 L N -0.408 120.815 121.223 -0.000 0.000 2.109 34 L HA -0.173 4.169 4.340 0.004 0.000 0.207 34 L C 2.521 179.390 176.870 -0.000 0.000 1.086 34 L CA 1.330 56.170 54.840 -0.000 0.000 0.760 34 L CB -0.074 41.985 42.059 -0.000 0.000 0.910 34 L HN 0.246 nan 8.230 nan 0.000 0.437 35 E N -0.670 119.530 120.200 -0.000 0.000 2.152 35 E HA -0.249 4.104 4.350 0.004 0.000 0.192 35 E C 2.136 178.736 176.600 -0.000 0.000 0.983 35 E CA 0.645 57.045 56.400 -0.000 0.000 0.818 35 E CB 0.046 29.746 29.700 -0.000 0.000 0.758 35 E HN 0.360 nan 8.360 nan 0.000 0.467 36 R N 0.774 121.274 120.500 -0.000 0.000 2.115 36 R HA -0.070 4.273 4.340 0.004 0.000 0.230 36 R C 2.169 178.469 176.300 -0.000 0.000 1.111 36 R CA 0.620 56.720 56.100 -0.000 0.000 0.976 36 R CB -0.008 30.292 30.300 -0.000 0.000 0.870 36 R HN 0.119 nan 8.270 nan 0.000 0.445 37 L N 0.242 121.465 121.223 -0.000 0.000 2.093 37 L HA -0.123 4.220 4.340 0.004 0.000 0.208 37 L C 2.252 179.122 176.870 -0.000 0.000 1.085 37 L CA 1.437 56.277 54.840 -0.000 0.000 0.755 37 L CB -0.326 41.733 42.059 -0.000 0.000 0.904 37 L HN 0.280 nan 8.230 nan 0.000 0.435 38 E N 0.043 120.243 120.200 -0.000 0.000 2.077 38 E HA -0.224 4.128 4.350 0.004 0.000 0.193 38 E C 2.282 178.882 176.600 -0.000 0.000 0.989 38 E CA 1.147 57.547 56.400 -0.000 0.000 0.800 38 E CB -0.131 29.569 29.700 -0.000 0.000 0.746 38 E HN 0.498 nan 8.360 nan 0.000 0.452 39 A N 1.299 124.119 122.820 -0.000 0.000 1.972 39 A HA -0.088 4.234 4.320 0.004 0.000 0.219 39 A C 2.329 179.912 177.584 -0.000 0.000 1.169 39 A CA 1.507 53.544 52.037 -0.000 0.000 0.635 39 A CB -0.436 18.564 19.000 -0.000 0.000 0.810 39 A HN 0.293 nan 8.150 nan 0.000 0.446 40 A N 0.005 122.825 122.820 -0.000 0.000 1.902 40 A HA -0.133 4.189 4.320 0.004 0.000 0.217 40 A C 2.112 179.696 177.584 -0.000 0.000 1.181 40 A CA 1.644 53.681 52.037 -0.000 0.000 0.623 40 A CB -0.316 18.684 19.000 -0.000 0.000 0.818 40 A HN 0.399 nan 8.150 nan 0.000 0.443 41 K N 0.058 120.458 120.400 -0.000 0.000 2.097 41 K HA -0.090 4.232 4.320 0.004 0.000 0.205 41 K C 1.945 178.545 176.600 -0.000 0.000 1.050 41 K CA 1.377 57.664 56.287 -0.000 0.000 0.938 41 K CB -0.293 32.207 32.500 -0.000 0.000 0.718 41 K HN 0.460 nan 8.250 nan 0.000 0.442 42 K N 1.303 121.703 120.400 -0.000 0.000 1.977 42 K HA -0.184 4.139 4.320 0.004 0.000 0.218 42 K C 2.027 178.626 176.600 -0.000 0.000 1.051 42 K CA 1.652 57.939 56.287 -0.000 0.000 0.953 42 K CB -0.125 32.375 32.500 -0.000 0.000 0.727 42 K HN 0.147 nan 8.250 nan 0.000 0.445 43 E N -0.371 119.829 120.200 -0.000 0.000 2.515 43 E HA -0.099 4.253 4.350 0.004 0.000 0.201 43 E C 1.420 178.019 176.600 -0.000 0.000 1.071 43 E CA 0.361 56.761 56.400 -0.000 0.000 0.880 43 E CB 0.144 29.844 29.700 -0.000 0.000 0.828 43 E HN 0.377 nan 8.360 nan 0.000 0.540 44 A N 0.921 123.741 122.820 -0.000 0.000 1.874 44 A HA -0.126 4.196 4.320 0.004 0.000 0.214 44 A C 2.188 179.772 177.584 -0.000 0.000 1.189 44 A CA 1.608 53.645 52.037 -0.000 0.000 0.615 44 A CB -0.722 18.277 19.000 -0.000 0.000 0.830 44 A HN 0.379 nan 8.150 nan 0.000 0.443 45 E N -0.059 120.141 120.200 -0.000 0.000 2.016 45 E HA -0.166 4.186 4.350 0.004 0.000 0.190 45 E C 1.740 178.339 176.600 -0.000 0.000 0.985 45 E CA 1.387 57.787 56.400 -0.000 0.000 0.802 45 E CB -0.830 28.870 29.700 -0.000 0.000 0.762 45 E HN 0.758 nan 8.360 nan 0.000 0.448 46 E N -0.610 119.590 120.200 -0.000 0.000 2.510 46 E HA -0.078 4.275 4.350 0.004 0.000 0.202 46 E C 2.150 178.749 176.600 -0.000 0.000 1.072 46 E CA 1.091 57.491 56.400 -0.000 0.000 0.883 46 E CB -0.089 29.611 29.700 -0.000 0.000 0.818 46 E HN 0.446 nan 8.360 nan 0.000 0.548 47 R N -0.401 120.098 120.500 -0.000 0.000 2.164 47 R HA 0.158 4.501 4.340 0.004 0.000 0.198 47 R C 2.048 178.347 176.300 -0.000 0.000 1.028 47 R CA 0.685 56.784 56.100 -0.000 0.000 1.083 47 R CB -0.977 29.322 30.300 -0.000 0.000 1.026 47 R HN 0.164 nan 8.270 nan 0.000 0.514 48 V N 1.614 121.528 119.914 -0.001 0.000 2.490 48 V HA -0.247 3.876 4.120 0.004 0.000 0.250 48 V C 2.198 178.292 176.094 -0.001 0.000 1.061 48 V CA 2.525 64.824 62.300 -0.001 0.000 1.064 48 V CB -0.408 31.414 31.823 -0.001 0.000 0.670 48 V HN 0.624 nan 8.190 nan 0.000 0.461 49 K N -0.412 119.988 120.400 -0.001 0.000 2.001 49 K HA -0.243 4.079 4.320 0.004 0.000 0.214 49 K C 2.330 178.929 176.600 -0.001 0.000 1.050 49 K CA 2.254 58.541 56.287 -0.001 0.000 0.934 49 K CB -0.368 32.131 32.500 -0.001 0.000 0.718 49 K HN 0.365 nan 8.250 nan 0.000 0.443 50 R N 0.047 120.547 120.500 -0.001 0.000 2.140 50 R HA -0.237 4.105 4.340 0.004 0.000 0.250 50 R C 2.302 178.602 176.300 -0.001 0.000 1.150 50 R CA 1.630 57.729 56.100 -0.001 0.000 0.966 50 R CB -0.428 29.872 30.300 -0.000 0.000 0.869 50 R HN 0.294 nan 8.270 nan 0.000 0.445 51 A N 0.736 123.555 122.820 -0.001 0.000 1.930 51 A HA -0.185 4.138 4.320 0.004 0.000 0.217 51 A C 1.862 179.445 177.584 -0.001 0.000 1.175 51 A CA 1.396 53.432 52.037 -0.001 0.000 0.627 51 A CB -0.282 18.718 19.000 -0.001 0.000 0.815 51 A HN 0.359 nan 8.150 nan 0.000 0.443 52 E N -0.292 119.907 120.200 -0.001 0.000 2.106 52 E HA -0.056 4.297 4.350 0.004 0.000 0.192 52 E C 2.295 178.894 176.600 -0.001 0.000 0.984 52 E CA 0.822 57.221 56.400 -0.001 0.000 0.806 52 E CB -0.247 29.452 29.700 -0.001 0.000 0.750 52 E HN 0.619 nan 8.360 nan 0.000 0.458 53 A N 1.292 124.111 122.820 -0.001 0.000 1.898 53 A HA -0.235 4.087 4.320 0.004 0.000 0.216 53 A C 1.972 179.556 177.584 -0.001 0.000 1.181 53 A CA 1.429 53.465 52.037 -0.001 0.000 0.620 53 A CB -0.412 18.588 19.000 -0.001 0.000 0.819 53 A HN 0.158 nan 8.150 nan 0.000 0.442 54 E N -0.424 119.775 120.200 -0.001 0.000 2.160 54 E HA -0.156 4.197 4.350 0.004 0.000 0.195 54 E C 2.160 178.759 176.600 -0.001 0.000 0.991 54 E CA 0.958 57.357 56.400 -0.001 0.000 0.810 54 E CB -0.206 29.494 29.700 -0.001 0.000 0.742 54 E HN 0.626 nan 8.360 nan 0.000 0.466 55 A N 1.263 124.082 122.820 -0.002 0.000 1.873 55 A HA -0.219 4.104 4.320 0.004 0.000 0.215 55 A C 2.014 179.596 177.584 -0.002 0.000 1.186 55 A CA 1.680 53.715 52.037 -0.002 0.000 0.616 55 A CB -0.433 18.566 19.000 -0.002 0.000 0.823 55 A HN 0.145 nan 8.150 nan 0.000 0.442 56 K N -0.084 120.315 120.400 -0.002 0.000 2.015 56 K HA -0.192 4.130 4.320 0.004 0.000 0.216 56 K C 2.065 178.664 176.600 -0.002 0.000 1.052 56 K CA 1.793 58.078 56.287 -0.002 0.000 0.937 56 K CB -0.451 32.048 32.500 -0.002 0.000 0.719 56 K HN 0.328 nan 8.250 nan 0.000 0.446 57 A N 0.853 123.672 122.820 -0.002 0.000 2.024 57 A HA -0.136 4.187 4.320 0.004 0.000 0.220 57 A C 2.032 179.615 177.584 -0.002 0.000 1.164 57 A CA 1.370 53.406 52.037 -0.002 0.000 0.643 57 A CB -0.510 18.489 19.000 -0.001 0.000 0.806 57 A HN 0.433 nan 8.150 nan 0.000 0.451 58 L N -0.419 120.803 121.223 -0.002 0.000 2.044 58 L HA 0.010 4.353 4.340 0.004 0.000 0.205 58 L C 2.191 179.059 176.870 -0.003 0.000 1.075 58 L CA 1.539 56.377 54.840 -0.003 0.000 0.747 58 L CB -0.359 41.698 42.059 -0.002 0.000 0.903 58 L HN 0.389 nan 8.230 nan 0.000 0.435 59 L N -0.868 120.352 121.223 -0.004 0.000 2.362 59 L HA -0.133 4.209 4.340 0.004 0.000 0.219 59 L C 2.357 179.223 176.870 -0.005 0.000 1.134 59 L CA 0.743 55.580 54.840 -0.005 0.000 0.807 59 L CB -0.639 41.416 42.059 -0.005 0.000 0.927 59 L HN 0.399 nan 8.230 nan 0.000 0.447 60 E N 0.325 120.522 120.200 -0.004 0.000 2.047 60 E HA -0.252 4.101 4.350 0.004 0.000 0.191 60 E C 1.979 178.577 176.600 -0.004 0.000 0.987 60 E CA 1.111 57.509 56.400 -0.004 0.000 0.799 60 E CB 0.123 29.822 29.700 -0.003 0.000 0.752 60 E HN 0.343 nan 8.360 nan 0.000 0.449 61 E N 0.943 121.141 120.200 -0.003 0.000 2.153 61 E HA -0.136 4.217 4.350 0.004 0.000 0.194 61 E C 1.672 178.269 176.600 -0.005 0.000 0.988 61 E CA 1.176 57.575 56.400 -0.003 0.000 0.811 61 E CB -0.127 29.571 29.700 -0.002 0.000 0.746 61 E HN 0.221 nan 8.360 nan 0.000 0.466 62 A N 0.226 123.042 122.820 -0.006 0.000 2.172 62 A HA -0.101 4.221 4.320 0.004 0.000 0.216 62 A C 1.822 179.399 177.584 -0.012 0.000 1.154 62 A CA 1.165 53.197 52.037 -0.009 0.000 0.701 62 A CB -0.241 18.753 19.000 -0.009 0.000 0.789 62 A HN 0.131 nan 8.150 nan 0.000 0.465 63 E N -0.585 119.609 120.200 -0.010 0.000 2.110 63 E HA 0.136 4.488 4.350 0.004 0.000 0.193 63 E C 2.405 179.000 176.600 -0.009 0.000 0.950 63 E CA 0.950 57.343 56.400 -0.011 0.000 0.840 63 E CB -0.694 29.000 29.700 -0.009 0.000 0.809 63 E HN 0.432 nan 8.360 nan 0.000 0.465 64 A N 2.038 124.854 122.820 -0.006 0.000 1.971 64 A HA -0.299 4.023 4.320 0.004 0.000 0.222 64 A C 2.105 179.688 177.584 -0.002 0.000 1.182 64 A CA 2.507 54.542 52.037 -0.003 0.000 0.649 64 A CB -0.392 18.608 19.000 -0.001 0.000 0.818 64 A HN 0.099 nan 8.150 nan 0.000 0.458 65 K N -0.029 120.368 120.400 -0.005 0.000 1.991 65 K HA 0.130 4.452 4.320 0.004 0.000 0.207 65 K C 2.083 178.676 176.600 -0.012 0.000 1.045 65 K CA 1.778 58.062 56.287 -0.005 0.000 0.937 65 K CB -0.903 31.593 32.500 -0.006 0.000 0.720 65 K HN 0.295 nan 8.250 nan 0.000 0.438 66 A N 1.398 124.205 122.820 -0.022 0.000 1.917 66 A HA -0.191 4.131 4.320 0.004 0.000 0.219 66 A C 1.946 179.510 177.584 -0.033 0.000 1.182 66 A CA 1.957 53.971 52.037 -0.038 0.000 0.633 66 A CB -0.538 18.439 19.000 -0.038 0.000 0.819 66 A HN 0.279 nan 8.150 nan 0.000 0.448 67 K N -0.344 120.046 120.400 -0.018 0.000 2.155 67 K HA 0.064 4.387 4.320 0.004 0.000 0.203 67 K C 2.081 178.683 176.600 0.003 0.000 1.052 67 K CA 1.202 57.484 56.287 -0.008 0.000 0.948 67 K CB -0.709 31.789 32.500 -0.004 0.000 0.728 67 K HN 0.462 nan 8.250 nan 0.000 0.448 68 A N 1.050 123.873 122.820 0.005 0.000 2.119 68 A HA -0.010 4.312 4.320 0.004 0.000 0.217 68 A C 2.105 179.708 177.584 0.033 0.000 1.153 68 A CA 0.612 52.660 52.037 0.018 0.000 0.692 68 A CB -0.328 18.682 19.000 0.016 0.000 0.799 68 A HN 0.170 nan 8.150 nan 0.000 0.458 69 L N -0.962 120.270 121.223 0.015 0.000 2.102 69 L HA -0.087 4.256 4.340 0.004 0.000 0.202 69 L C 2.444 179.346 176.870 0.052 0.000 1.076 69 L CA 1.249 56.101 54.840 0.020 0.000 0.761 69 L CB -0.304 41.709 42.059 -0.077 0.000 0.921 69 L HN 0.471 nan 8.230 nan 0.000 0.444 70 E N 0.094 120.295 120.200 0.002 0.000 2.085 70 E HA -0.257 4.096 4.350 0.004 0.000 0.194 70 E C 2.146 178.805 176.600 0.098 0.000 0.994 70 E CA 1.237 57.662 56.400 0.043 0.000 0.801 70 E CB -0.213 29.491 29.700 0.008 0.000 0.743 70 E HN 0.560 nan 8.360 nan 0.000 0.453 71 A N 1.609 124.469 122.820 0.067 0.000 1.986 71 A HA -0.289 4.033 4.320 0.004 0.000 0.220 71 A C 2.064 179.694 177.584 0.076 0.000 1.171 71 A CA 2.063 54.136 52.037 0.060 0.000 0.640 71 A CB -0.583 18.442 19.000 0.041 0.000 0.811 71 A HN 0.435 nan 8.150 nan 0.000 0.451 72 Q N -3.574 116.296 119.800 0.116 0.000 2.282 72 Q HA 0.215 4.557 4.340 0.004 0.000 0.206 72 Q C 1.238 177.310 176.000 0.121 0.000 0.878 72 Q CA 0.192 56.057 55.803 0.104 0.000 0.944 72 Q CB -0.168 28.629 28.738 0.099 0.000 1.100 72 Q HN 0.695 nan 8.270 nan 0.000 0.509 73 Y N 0.823 121.125 120.300 0.003 0.000 2.464 73 Y HA 0.241 4.794 4.550 0.005 0.000 0.288 73 Y C 2.228 178.130 175.900 0.004 0.000 1.133 73 Y CA 0.019 58.121 58.100 0.004 0.000 1.223 73 Y CB 0.615 39.077 38.460 0.003 0.000 1.187 73 Y HN -0.042 nan 8.280 nan 0.000 0.539 74 R N 0.136 120.727 120.500 0.151 0.000 2.096 74 R HA -0.163 4.179 4.340 0.004 0.000 0.235 74 R C 1.951 178.275 176.300 0.040 0.000 1.127 74 R CA 1.417 57.566 56.100 0.081 0.000 0.968 74 R CB -0.148 30.190 30.300 0.064 0.000 0.861 74 R HN 0.248 nan 8.270 nan 0.000 0.440 75 E N 0.653 120.873 120.200 0.032 0.000 2.358 75 E HA -0.124 4.228 4.350 0.004 0.000 0.195 75 E C 1.902 178.494 176.600 -0.014 0.000 1.010 75 E CA 0.306 56.712 56.400 0.010 0.000 0.856 75 E CB 0.215 29.921 29.700 0.011 0.000 0.795 75 E HN 0.042 nan 8.360 nan 0.000 0.504 76 R N 1.103 121.579 120.500 -0.040 0.000 2.062 76 R HA -0.134 4.208 4.340 0.004 0.000 0.231 76 R C 2.264 178.530 176.300 -0.057 0.000 1.136 76 R CA 2.047 58.096 56.100 -0.085 0.000 0.948 76 R CB -0.804 29.376 30.300 -0.199 0.000 0.845 76 R HN 0.600 nan 8.270 nan 0.000 0.430 77 E N 0.034 120.211 120.200 -0.038 0.000 2.110 77 E HA -0.222 4.131 4.350 0.004 0.000 0.193 77 E C 2.388 178.986 176.600 -0.002 0.000 0.988 77 E CA 1.354 57.745 56.400 -0.014 0.000 0.804 77 E CB -0.572 29.134 29.700 0.009 0.000 0.745 77 E HN 0.301 nan 8.360 nan 0.000 0.458 78 R N 1.137 121.638 120.500 0.002 0.000 2.081 78 R HA -0.071 4.271 4.340 0.004 0.000 0.235 78 R C 2.039 178.340 176.300 0.002 0.000 1.131 78 R CA 1.580 57.683 56.100 0.006 0.000 0.960 78 R CB -0.570 29.735 30.300 0.008 0.000 0.856 78 R HN 0.306 nan 8.270 nan 0.000 0.436 79 A N 0.338 123.155 122.820 -0.006 0.000 2.209 79 A HA -0.058 4.264 4.320 0.004 0.000 0.212 79 A C 1.550 179.128 177.584 -0.010 0.000 1.158 79 A CA 0.923 52.955 52.037 -0.009 0.000 0.742 79 A CB -0.058 18.932 19.000 -0.016 0.000 0.790 79 A HN 0.526 nan 8.150 nan 0.000 0.472 80 E N -1.117 119.078 120.200 -0.008 0.000 2.228 80 E HA -0.047 4.306 4.350 0.004 0.000 0.197 80 E C 1.589 178.198 176.600 0.016 0.000 0.909 80 E CA 0.841 57.239 56.400 -0.003 0.000 0.911 80 E CB -0.022 29.671 29.700 -0.012 0.000 0.887 80 E HN 0.632 nan 8.360 nan 0.000 0.481 81 T N -0.577 113.989 114.554 0.020 0.000 3.320 81 T HA 0.046 4.398 4.350 0.004 0.000 0.258 81 T C 1.142 175.862 174.700 0.033 0.000 1.176 81 T CA 0.538 62.658 62.100 0.034 0.000 1.037 81 T CB 0.037 68.921 68.868 0.027 0.000 0.958 81 T HN 0.024 nan 8.240 nan 0.000 0.545 82 E N 0.341 120.556 120.200 0.026 0.000 2.279 82 E HA 0.289 4.642 4.350 0.004 0.000 0.199 82 E C 2.495 179.111 176.600 0.027 0.000 0.893 82 E CA 0.605 57.020 56.400 0.025 0.000 0.978 82 E CB -0.159 29.550 29.700 0.014 0.000 0.964 82 E HN 0.504 nan 8.360 nan 0.000 0.486 83 A N 1.681 124.509 122.820 0.013 0.000 1.908 83 A HA -0.187 4.135 4.320 0.004 0.000 0.218 83 A C 2.159 179.744 177.584 0.001 0.000 1.181 83 A CA 1.201 53.239 52.037 0.001 0.000 0.627 83 A CB -0.533 18.461 19.000 -0.011 0.000 0.818 83 A HN 0.173 nan 8.150 nan 0.000 0.445 84 L N -0.258 120.978 121.223 0.022 0.000 2.005 84 L HA -0.088 4.255 4.340 0.004 0.000 0.207 84 L C 2.461 179.411 176.870 0.133 0.000 1.072 84 L CA 1.666 56.524 54.840 0.031 0.000 0.744 84 L CB -0.562 41.549 42.059 0.088 0.000 0.895 84 L HN 0.434 nan 8.230 nan 0.000 0.433 85 L N -0.862 120.487 121.223 0.210 0.000 1.970 85 L HA -0.221 4.121 4.340 0.004 0.000 0.212 85 L C 2.674 179.648 176.870 0.172 0.000 1.071 85 L CA 1.397 56.396 54.840 0.265 0.000 0.751 85 L CB -1.204 40.931 42.059 0.127 0.000 0.889 85 L HN 0.341 nan 8.230 nan 0.000 0.432 86 A N -0.090 122.781 122.820 0.085 0.000 1.997 86 A HA -0.265 4.058 4.320 0.004 0.000 0.221 86 A C 2.415 180.018 177.584 0.030 0.000 1.172 86 A CA 1.908 53.974 52.037 0.048 0.000 0.645 86 A CB -0.608 18.406 19.000 0.024 0.000 0.813 86 A HN 0.366 nan 8.150 nan 0.000 0.454 87 R N -2.360 118.138 120.500 -0.002 0.000 2.073 87 R HA -0.085 4.258 4.340 0.004 0.000 0.229 87 R C 1.995 178.258 176.300 -0.061 0.000 1.120 87 R CA 1.461 57.521 56.100 -0.067 0.000 0.967 87 R CB -0.413 29.796 30.300 -0.152 0.000 0.862 87 R HN 0.661 nan 8.270 nan 0.000 0.436 88 Y N 0.856 121.154 120.300 -0.003 0.000 2.165 88 Y HA -0.215 4.334 4.550 -0.001 0.000 0.286 88 Y C 2.431 178.329 175.900 -0.002 0.000 1.155 88 Y CA 1.453 59.551 58.100 -0.002 0.000 1.164 88 Y CB -0.209 38.250 38.460 -0.002 0.000 0.978 88 Y HN -0.023 nan 8.280 nan 0.000 0.513 89 R N 0.097 120.688 120.500 0.152 0.000 2.127 89 R HA -0.169 4.173 4.340 0.004 0.000 0.238 89 R C 1.897 178.229 176.300 0.053 0.000 1.134 89 R CA 1.555 57.705 56.100 0.083 0.000 0.975 89 R CB -0.281 30.053 30.300 0.057 0.000 0.865 89 R HN 0.496 nan 8.270 nan 0.000 0.447 90 E N 0.084 120.306 120.200 0.037 0.000 2.158 90 E HA -0.141 4.212 4.350 0.004 0.000 0.191 90 E C 1.992 178.602 176.600 0.017 0.000 0.982 90 E CA 0.466 56.875 56.400 0.016 0.000 0.823 90 E CB -0.090 29.608 29.700 -0.003 0.000 0.766 90 E HN 0.281 nan 8.360 nan 0.000 0.468 91 R N 1.008 121.523 120.500 0.026 0.000 2.055 91 R HA -0.017 4.326 4.340 0.004 0.000 0.226 91 R C 2.298 178.632 176.300 0.057 0.000 1.135 91 R CA 1.122 57.242 56.100 0.033 0.000 0.959 91 R CB -0.163 30.155 30.300 0.030 0.000 0.854 91 R HN 0.094 nan 8.270 nan 0.000 0.431 92 A N 2.246 125.118 122.820 0.087 0.000 1.851 92 A HA -0.259 4.063 4.320 0.004 0.000 0.216 92 A C 2.014 179.622 177.584 0.041 0.000 1.195 92 A CA 2.022 54.101 52.037 0.069 0.000 0.622 92 A CB -0.789 18.253 19.000 0.069 0.000 0.831 92 A HN 0.709 nan 8.150 nan 0.000 0.444 93 E N -0.165 120.056 120.200 0.034 0.000 2.150 93 E HA -0.016 4.337 4.350 0.004 0.000 0.193 93 E C 1.908 178.518 176.600 0.018 0.000 0.985 93 E CA 1.106 57.520 56.400 0.022 0.000 0.814 93 E CB -0.401 29.311 29.700 0.019 0.000 0.752 93 E HN 0.477 nan 8.360 nan 0.000 0.466 94 A N 1.356 124.187 122.820 0.018 0.000 2.015 94 A HA -0.141 4.181 4.320 0.004 0.000 0.219 94 A C 1.901 179.493 177.584 0.014 0.000 1.163 94 A CA 1.231 53.276 52.037 0.013 0.000 0.646 94 A CB -0.263 18.742 19.000 0.009 0.000 0.806 94 A HN 0.301 nan 8.150 nan 0.000 0.448 95 E N -0.655 119.556 120.200 0.019 0.000 2.400 95 E HA 0.135 4.488 4.350 0.004 0.000 0.195 95 E C 2.124 178.734 176.600 0.016 0.000 1.012 95 E CA 0.476 56.887 56.400 0.019 0.000 0.875 95 E CB -0.007 29.709 29.700 0.026 0.000 0.859 95 E HN 0.609 nan 8.360 nan 0.000 0.498 96 A N 2.239 125.068 122.820 0.016 0.000 1.854 96 A HA -0.194 4.129 4.320 0.004 0.000 0.214 96 A C 2.098 179.687 177.584 0.009 0.000 1.192 96 A CA 1.514 53.558 52.037 0.012 0.000 0.611 96 A CB -0.375 18.632 19.000 0.012 0.000 0.832 96 A HN 0.074 nan 8.150 nan 0.000 0.442 97 K N -0.070 120.335 120.400 0.009 0.000 2.160 97 K HA -0.150 4.173 4.320 0.004 0.000 0.206 97 K C 1.829 178.433 176.600 0.006 0.000 1.047 97 K CA 1.473 57.764 56.287 0.007 0.000 0.930 97 K CB -0.311 32.193 32.500 0.007 0.000 0.720 97 K HN 0.364 nan 8.250 nan 0.000 0.450 98 A N 0.619 123.443 122.820 0.007 0.000 2.119 98 A HA -0.010 4.313 4.320 0.004 0.000 0.216 98 A C 2.004 179.592 177.584 0.006 0.000 1.152 98 A CA 1.115 53.156 52.037 0.007 0.000 0.708 98 A CB -0.236 18.769 19.000 0.008 0.000 0.805 98 A HN 0.313 nan 8.150 nan 0.000 0.460 99 V N -3.107 116.812 119.914 0.007 0.000 2.949 99 V HA 0.061 4.184 4.120 0.004 0.000 0.245 99 V C 2.038 178.135 176.094 0.005 0.000 1.086 99 V CA 1.100 63.404 62.300 0.006 0.000 1.097 99 V CB -0.678 31.149 31.823 0.006 0.000 0.762 99 V HN 0.401 nan 8.190 nan 0.000 0.470 100 R N 0.853 121.356 120.500 0.005 0.000 2.070 100 R HA -0.079 4.263 4.340 0.004 0.000 0.232 100 R C 2.452 178.754 176.300 0.003 0.000 1.138 100 R CA 2.358 58.460 56.100 0.004 0.000 0.936 100 R CB -0.422 29.880 30.300 0.004 0.000 0.839 100 R HN 0.628 nan 8.270 nan 0.000 0.429 101 E N 0.424 120.626 120.200 0.003 0.000 2.106 101 E HA -0.205 4.147 4.350 0.004 0.000 0.192 101 E C 1.928 178.529 176.600 0.003 0.000 0.984 101 E CA 0.906 57.307 56.400 0.003 0.000 0.806 101 E CB 0.015 29.716 29.700 0.003 0.000 0.750 101 E HN 0.221 nan 8.360 nan 0.000 0.458 102 K N 1.128 121.530 120.400 0.003 0.000 2.057 102 K HA -0.073 4.249 4.320 0.004 0.000 0.207 102 K C 0.975 177.577 176.600 0.002 0.000 1.049 102 K CA 0.836 57.124 56.287 0.003 0.000 0.931 102 K CB -0.011 32.490 32.500 0.003 0.000 0.714 102 K HN 0.037 nan 8.250 nan 0.000 0.440 106 R N 1.143 121.644 120.500 0.001 0.000 4.394 106 R HA 0.594 4.936 4.340 0.004 0.000 0.257 106 R C 0.549 176.850 176.300 0.001 0.000 1.727 106 R CA 0.179 56.280 56.100 0.001 0.000 1.497 106 R CB -0.750 29.551 30.300 0.001 0.000 1.406 106 R HN 0.608 nan 8.270 nan 0.000 0.745 107 L N -0.887 120.337 121.223 0.001 0.000 2.515 107 L HA 0.200 4.542 4.340 0.004 0.000 0.202 107 L C 0.662 177.533 176.870 0.001 0.000 1.056 107 L CA 0.340 55.181 54.840 0.001 0.000 0.847 107 L CB 0.247 42.306 42.059 0.001 0.000 1.131 107 L HN 0.236 nan 8.230 nan 0.000 0.484 108 D N 0.562 120.962 120.400 0.001 0.000 2.228 108 D HA -0.229 4.414 4.640 0.004 0.000 0.203 108 D C 1.839 178.139 176.300 0.001 0.000 0.988 108 D CA 1.167 55.167 54.000 0.001 0.000 0.864 108 D CB 0.061 40.862 40.800 0.001 0.000 0.928 108 D HN 0.349 nan 8.370 nan 0.000 0.469 109 E N 0.408 120.608 120.200 0.001 0.000 2.118 109 E HA -0.121 4.231 4.350 0.004 0.000 0.195 109 E C 2.017 178.618 176.600 0.001 0.000 0.992 109 E CA 1.273 57.673 56.400 0.001 0.000 0.804 109 E CB -0.223 29.478 29.700 0.001 0.000 0.741 109 E HN 0.293 nan 8.360 nan 0.000 0.458 110 A N 0.355 123.175 122.820 0.001 0.000 1.855 110 A HA -0.135 4.188 4.320 0.004 0.000 0.215 110 A C 2.480 180.064 177.584 0.001 0.000 1.191 110 A CA 1.372 53.409 52.037 0.001 0.000 0.613 110 A CB -0.837 18.164 19.000 0.001 0.000 0.829 110 A HN 0.131 nan 8.150 nan 0.000 0.442 111 V N 0.325 120.239 119.914 0.001 0.000 2.278 111 V HA -0.345 3.778 4.120 0.004 0.000 0.251 111 V C 3.052 179.146 176.094 0.001 0.000 1.062 111 V CA 2.227 64.528 62.300 0.001 0.000 1.038 111 V CB -1.536 30.287 31.823 0.001 0.000 0.646 111 V HN 0.636 nan 8.190 nan 0.000 0.447 112 A N 0.120 122.941 122.820 0.001 0.000 1.873 112 A HA -0.168 4.155 4.320 0.004 0.000 0.218 112 A C 2.467 180.052 177.584 0.000 0.000 1.193 112 A CA 3.071 55.108 52.037 0.000 0.000 0.629 112 A CB -1.075 17.926 19.000 0.001 0.000 0.826 112 A HN 0.796 nan 8.150 nan 0.000 0.447 113 L N -0.893 120.330 121.223 0.001 0.000 2.079 113 L HA -0.046 4.296 4.340 0.004 0.000 0.210 113 L C 2.746 179.617 176.870 0.000 0.000 1.081 113 L CA 2.649 57.489 54.840 0.001 0.000 0.752 113 L CB -1.900 40.160 42.059 0.001 0.000 0.896 113 L HN 0.342 nan 8.230 nan 0.000 0.433 114 V N -0.813 119.101 119.914 0.000 0.000 2.239 114 V HA -0.224 3.899 4.120 0.004 0.000 0.242 114 V C 2.603 178.697 176.094 0.000 0.000 1.038 114 V CA 1.658 63.958 62.300 0.000 0.000 1.002 114 V CB -0.515 31.308 31.823 0.000 0.000 0.641 114 V HN 0.658 nan 8.190 nan 0.000 0.449 115 L N -0.090 121.133 121.223 0.000 0.000 1.997 115 L HA -0.250 4.093 4.340 0.004 0.000 0.216 115 L C 2.639 179.509 176.870 0.000 0.000 1.074 115 L CA 1.649 56.489 54.840 0.000 0.000 0.763 115 L CB -0.734 41.325 42.059 0.000 0.000 0.890 115 L HN 0.276 nan 8.230 nan 0.000 0.434 116 K N -0.067 120.333 120.400 0.000 0.000 2.442 116 K HA -0.146 4.177 4.320 0.004 0.000 0.199 116 K C 1.510 178.110 176.600 0.000 0.000 1.044 116 K CA 0.980 57.267 56.287 0.000 0.000 0.941 116 K CB -0.112 32.388 32.500 0.000 0.000 0.759 116 K HN 0.439 nan 8.250 nan 0.000 0.472 117 E N -0.044 120.156 120.200 0.000 0.000 2.526 117 E HA -0.020 4.332 4.350 0.004 0.000 0.208 117 E C 1.688 178.288 176.600 0.000 0.000 0.997 117 E CA 0.239 56.639 56.400 0.000 0.000 0.961 117 E CB 0.623 30.324 29.700 0.000 0.000 1.030 117 E HN 0.168 nan 8.360 nan 0.000 0.483 118 V N -1.215 118.699 119.914 0.000 0.000 2.795 118 V HA -0.037 4.086 4.120 0.004 0.000 0.243 118 V C 1.789 177.883 176.094 0.000 0.000 1.069 118 V CA 0.500 62.800 62.300 0.000 0.000 1.089 118 V CB -0.396 31.427 31.823 0.000 0.000 0.756 118 V HN 0.099 nan 8.190 nan 0.000 0.471 119 L N -0.521 120.702 121.223 0.000 0.000 2.591 119 L HA 0.506 4.849 4.340 0.004 0.000 0.228 119 L C -0.724 176.146 176.870 0.000 0.000 1.133 119 L CA -0.703 54.137 54.840 0.000 0.000 0.880 119 L CB -2.652 39.407 42.059 0.000 0.000 1.033 119 L HN 0.307 nan 8.230 nan 0.000 0.450 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.100 63.100 0.000 0.000 0.800 120 P CB 0.000 31.700 31.700 0.000 0.000 0.726