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 2fj7_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.586 177.584 0.004 0.000 1.274 14 A CA 0.000 52.038 52.037 0.002 0.000 0.836 14 A CB 0.000 19.001 19.000 0.001 0.000 0.831 15 K N 1.334 121.736 120.400 0.004 0.000 2.426 15 K HA 0.756 5.076 4.320 0.000 0.000 0.254 15 K C -0.376 176.228 176.600 0.007 0.000 0.936 15 K CA -0.051 56.239 56.287 0.006 0.000 0.801 15 K CB 2.146 34.650 32.500 0.006 0.000 1.139 15 K HN 0.769 nan 8.250 nan 0.000 0.424 16 T N -1.416 113.144 114.554 0.011 0.000 2.916 16 T HA 0.446 4.796 4.350 0.000 0.000 0.292 16 T C 1.113 175.825 174.700 0.021 0.000 1.055 16 T CA -0.916 61.192 62.100 0.014 0.000 1.009 16 T CB 2.146 71.023 68.868 0.016 0.000 1.118 16 T HN 0.474 nan 8.240 nan 0.000 0.497 17 R N 0.570 121.084 120.500 0.025 0.000 2.119 17 R HA -0.160 4.180 4.340 0.000 0.000 0.246 17 R C 2.652 178.976 176.300 0.041 0.000 1.146 17 R CA 1.906 58.027 56.100 0.034 0.000 0.962 17 R CB -0.779 29.549 30.300 0.046 0.000 0.863 17 R HN 0.749 nan 8.270 nan 0.000 0.442 18 S N 0.153 115.880 115.700 0.045 0.000 2.359 18 S HA -0.196 4.274 4.470 0.000 0.000 0.223 18 S C 1.935 176.560 174.600 0.042 0.000 1.039 18 S CA 2.007 60.238 58.200 0.053 0.000 1.042 18 S CB -0.160 63.071 63.200 0.052 0.000 0.915 18 S HN 0.353 nan 8.310 nan 0.000 0.439 19 S N 1.686 117.404 115.700 0.030 0.000 2.359 19 S HA -0.133 4.337 4.470 0.000 0.000 0.222 19 S C 1.942 176.555 174.600 0.022 0.000 1.038 19 S CA 1.517 59.731 58.200 0.023 0.000 1.051 19 S CB -0.524 62.685 63.200 0.016 0.000 0.944 19 S HN 0.570 nan 8.310 nan 0.000 0.433 20 R N 1.393 121.905 120.500 0.020 0.000 2.127 20 R HA 0.009 4.349 4.340 0.000 0.000 0.238 20 R C 2.168 178.479 176.300 0.018 0.000 1.134 20 R CA 1.246 57.356 56.100 0.017 0.000 0.975 20 R CB -0.405 29.905 30.300 0.016 0.000 0.865 20 R HN 0.422 nan 8.270 nan 0.000 0.447 21 A N 0.574 123.409 122.820 0.025 0.000 2.251 21 A HA 0.227 4.547 4.320 0.000 0.000 0.209 21 A C 1.090 178.690 177.584 0.026 0.000 1.187 21 A CA 0.457 52.509 52.037 0.024 0.000 0.823 21 A CB -0.125 18.896 19.000 0.035 0.000 0.846 21 A HN 0.395 nan 8.150 nan 0.000 0.486 22 G N -0.078 108.739 108.800 0.028 0.000 2.370 22 G HA2 -0.191 3.769 3.960 0.000 0.000 0.293 22 G HA3 -0.191 3.769 3.960 0.000 0.000 0.293 22 G C -0.289 174.640 174.900 0.048 0.000 0.992 22 G CA 0.664 45.783 45.100 0.032 0.000 1.247 22 G HN 0.554 nan 8.290 nan 0.000 0.505 23 L N -0.429 120.830 121.223 0.061 0.000 2.381 23 L HA 0.474 4.814 4.340 0.000 0.000 0.268 23 L C 0.872 177.803 176.870 0.102 0.000 0.997 23 L CA -1.140 53.758 54.840 0.096 0.000 0.818 23 L CB 1.849 43.974 42.059 0.111 0.000 1.310 23 L HN 0.070 nan 8.230 nan 0.000 0.416 24 Q N 0.986 120.872 119.800 0.145 0.000 2.319 24 Q HA 0.269 4.609 4.340 0.000 0.000 0.202 24 Q C -0.585 175.428 176.000 0.022 0.000 0.896 24 Q CA 0.348 56.199 55.803 0.080 0.000 0.942 24 Q CB 0.492 29.271 28.738 0.068 0.000 1.083 24 Q HN 0.382 nan 8.270 nan 0.000 0.510 25 F N 1.661 121.626 119.950 0.025 0.000 2.432 25 F HA 0.284 4.811 4.527 0.000 0.000 0.329 25 F C -1.523 174.293 175.800 0.027 0.000 1.076 25 F CA -2.557 55.458 58.000 0.025 0.000 1.018 25 F CB 0.972 39.990 39.000 0.030 0.000 1.201 25 F HN -0.151 nan 8.300 nan 0.000 0.489 26 P HA -0.061 nan 4.420 nan 0.000 0.234 26 P C 0.879 178.251 177.300 0.120 0.000 1.457 26 P CA 0.529 63.690 63.100 0.100 0.000 0.891 26 P CB -0.606 31.139 31.700 0.075 0.000 1.734 27 V N 0.341 120.331 119.914 0.128 0.000 2.764 27 V HA -0.221 3.899 4.120 0.000 0.000 0.261 27 V C 2.584 178.739 176.094 0.102 0.000 1.108 27 V CA 2.394 64.763 62.300 0.114 0.000 1.129 27 V CB -1.392 30.493 31.823 0.103 0.000 0.701 27 V HN 0.382 nan 8.190 nan 0.000 0.495 28 G N 0.988 109.838 108.800 0.084 0.000 2.408 28 G HA2 -0.156 3.804 3.960 0.000 0.000 0.213 28 G HA3 -0.156 3.804 3.960 0.000 0.000 0.213 28 G C 1.605 176.558 174.900 0.089 0.000 1.177 28 G CA 0.501 45.646 45.100 0.074 0.000 0.802 28 G HN 0.592 nan 8.290 nan 0.000 0.533 29 R N 0.284 120.833 120.500 0.082 0.000 2.189 29 R HA 0.119 4.459 4.340 0.000 0.000 0.218 29 R C 1.992 178.351 176.300 0.098 0.000 1.074 29 R CA 0.930 57.079 56.100 0.082 0.000 0.991 29 R CB -0.643 29.697 30.300 0.068 0.000 0.883 29 R HN 0.178 nan 8.270 nan 0.000 0.457 30 V N 1.405 121.380 119.914 0.102 0.000 2.407 30 V HA -0.231 3.889 4.120 0.000 0.000 0.248 30 V C 2.430 178.579 176.094 0.092 0.000 1.055 30 V CA 1.989 64.338 62.300 0.081 0.000 1.049 30 V CB -0.843 31.020 31.823 0.066 0.000 0.662 30 V HN 0.499 nan 8.190 nan 0.000 0.455 31 H N -0.268 118.824 119.070 0.038 0.000 2.545 31 H HA -0.037 4.519 4.556 0.000 0.000 0.282 31 H C 2.379 177.731 175.328 0.041 0.000 1.020 31 H CA 1.251 57.321 56.048 0.036 0.000 1.243 31 H CB 0.168 29.949 29.762 0.032 0.000 1.377 31 H HN 0.305 nan 8.280 nan 0.000 0.581 32 R N 0.054 120.672 120.500 0.196 0.000 2.048 32 R HA 0.003 4.343 4.340 0.000 0.000 0.221 32 R C 2.530 178.900 176.300 0.118 0.000 1.174 32 R CA 0.303 56.489 56.100 0.143 0.000 0.971 32 R CB -0.318 30.040 30.300 0.098 0.000 0.863 32 R HN 0.257 nan 8.270 nan 0.000 0.439 33 L N 1.427 122.712 121.223 0.103 0.000 2.089 33 L HA -0.243 4.097 4.340 0.000 0.000 0.213 33 L C 2.620 179.582 176.870 0.154 0.000 1.079 33 L CA 1.187 56.094 54.840 0.112 0.000 0.758 33 L CB -0.355 41.759 42.059 0.092 0.000 0.891 33 L HN 0.326 nan 8.230 nan 0.000 0.433 34 L N -0.686 120.597 121.223 0.100 0.000 2.131 34 L HA -0.229 4.111 4.340 0.000 0.000 0.210 34 L C 2.805 179.781 176.870 0.176 0.000 1.092 34 L CA 1.271 56.167 54.840 0.094 0.000 0.759 34 L CB -0.157 41.867 42.059 -0.058 0.000 0.903 34 L HN 0.211 nan 8.230 nan 0.000 0.435 35 R N -0.454 120.117 120.500 0.119 0.000 2.128 35 R HA -0.115 4.225 4.340 0.000 0.000 0.211 35 R C 2.341 178.689 176.300 0.079 0.000 1.067 35 R CA 0.692 56.852 56.100 0.099 0.000 1.010 35 R CB 0.052 30.411 30.300 0.098 0.000 0.922 35 R HN 0.146 nan 8.270 nan 0.000 0.457 36 K N -0.053 120.398 120.400 0.084 0.000 2.020 36 K HA -0.125 4.195 4.320 0.000 0.000 0.212 36 K C 1.678 178.280 176.600 0.003 0.000 1.050 36 K CA 1.939 58.255 56.287 0.048 0.000 0.929 36 K CB -0.542 31.994 32.500 0.061 0.000 0.714 36 K HN 0.297 nan 8.250 nan 0.000 0.443 37 G N 0.288 109.109 108.800 0.035 0.000 2.615 37 G HA2 -0.238 3.722 3.960 0.000 0.000 0.213 37 G HA3 -0.238 3.722 3.960 0.000 0.000 0.213 37 G C 0.054 174.659 174.900 -0.491 0.000 1.135 37 G CA 0.854 45.822 45.100 -0.219 0.000 0.772 37 G HN 0.723 nan 8.290 nan 0.000 0.542 38 N N -2.394 116.190 118.700 -0.192 0.000 2.753 38 N HA -0.212 4.528 4.740 0.000 0.000 0.251 38 N C 0.061 175.475 175.510 -0.160 0.000 1.097 38 N CA 0.586 53.543 53.050 -0.156 0.000 0.786 38 N CB -1.554 36.832 38.487 -0.168 0.000 1.137 38 N HN 0.554 nan 8.380 nan 0.000 0.566 39 Y N -0.192 120.098 120.300 -0.016 0.000 2.570 39 Y HA 0.277 4.827 4.550 0.000 0.000 0.358 39 Y C 1.315 177.199 175.900 -0.027 0.000 1.185 39 Y CA 0.659 58.745 58.100 -0.024 0.000 1.299 39 Y CB -0.404 38.037 38.460 -0.032 0.000 1.219 39 Y HN 0.403 nan 8.280 nan 0.000 0.482 40 A N -1.411 121.449 122.820 0.066 0.000 3.264 40 A HA 0.142 4.462 4.320 0.000 0.000 0.250 40 A C 0.084 177.681 177.584 0.021 0.000 1.008 40 A CA -0.368 51.692 52.037 0.039 0.000 0.545 40 A CB -0.131 18.894 19.000 0.041 0.000 1.706 40 A HN 0.170 nan 8.150 nan 0.000 0.847 41 E N -0.342 119.872 120.200 0.022 0.000 2.645 41 E HA 0.229 4.579 4.350 0.000 0.000 0.198 41 E C -0.028 176.592 176.600 0.034 0.000 1.091 41 E CA -0.588 55.827 56.400 0.026 0.000 1.096 41 E CB 0.274 29.986 29.700 0.020 0.000 2.013 41 E HN 0.498 nan 8.360 nan 0.000 0.537 42 R N 1.633 122.151 120.500 0.030 0.000 2.401 42 R HA 0.230 4.570 4.340 0.000 0.000 0.299 42 R C -0.805 175.504 176.300 0.016 0.000 1.064 42 R CA -0.080 56.042 56.100 0.036 0.000 1.000 42 R CB 0.858 31.177 30.300 0.032 0.000 0.973 42 R HN -0.004 nan 8.270 nan 0.000 0.438 43 V N 3.315 123.236 119.914 0.011 0.000 2.384 43 V HA 0.305 4.425 4.120 0.000 0.000 0.287 43 V C 0.954 177.028 176.094 -0.033 0.000 1.020 43 V CA -0.649 61.597 62.300 -0.090 0.000 0.850 43 V CB 1.639 33.264 31.823 -0.331 0.000 0.987 43 V HN 0.988 nan 8.190 nan 0.000 0.436 44 G N 3.254 112.041 108.800 -0.022 0.000 2.750 44 G HA2 0.345 4.305 3.960 0.000 0.000 0.250 44 G HA3 0.345 4.305 3.960 0.000 0.000 0.250 44 G C 0.970 175.909 174.900 0.065 0.000 1.230 44 G CA 0.274 45.392 45.100 0.031 0.000 0.883 44 G HN 1.028 nan 8.290 nan 0.000 0.573 45 A N -0.621 122.262 122.820 0.105 0.000 2.195 45 A HA 0.352 4.672 4.320 0.000 0.000 0.210 45 A C 2.282 179.930 177.584 0.106 0.000 1.165 45 A CA 1.444 53.569 52.037 0.148 0.000 0.806 45 A CB -0.122 18.949 19.000 0.118 0.000 0.847 45 A HN 0.899 nan 8.150 nan 0.000 0.482 46 G N -0.321 108.523 108.800 0.074 0.000 2.411 46 G HA2 0.177 4.137 3.960 0.000 0.000 0.213 46 G HA3 0.177 4.137 3.960 0.000 0.000 0.213 46 G C 1.716 176.672 174.900 0.094 0.000 1.166 46 G CA 1.010 46.158 45.100 0.081 0.000 0.802 46 G HN 0.609 nan 8.290 nan 0.000 0.533 47 A N 2.215 125.064 122.820 0.049 0.000 1.869 47 A HA -0.075 4.245 4.320 0.000 0.000 0.218 47 A C 0.932 178.517 177.584 0.000 0.000 1.203 47 A CA 2.328 54.366 52.037 0.002 0.000 0.638 47 A CB -1.514 17.442 19.000 -0.072 0.000 0.831 47 A HN 0.397 nan 8.150 nan 0.000 0.450 48 P HA -0.147 nan 4.420 nan 0.000 0.218 48 P C 1.420 178.757 177.300 0.062 0.000 1.146 48 P CA 1.917 65.019 63.100 0.002 0.000 0.820 48 P CB -0.265 31.467 31.700 0.054 0.000 0.778 49 V N -0.657 119.310 119.914 0.089 0.000 2.284 49 V HA -0.184 3.937 4.120 0.000 0.000 0.236 49 V C 2.611 178.789 176.094 0.139 0.000 1.044 49 V CA 1.194 63.556 62.300 0.103 0.000 1.019 49 V CB -1.839 30.039 31.823 0.092 0.000 0.657 49 V HN -0.037 nan 8.190 nan 0.000 0.465 50 Y N 0.497 120.790 120.300 -0.012 0.000 2.172 50 Y HA -0.392 4.158 4.550 0.000 0.000 0.280 50 Y C 2.472 178.347 175.900 -0.041 0.000 1.209 50 Y CA 1.817 59.901 58.100 -0.027 0.000 1.171 50 Y CB -0.031 38.409 38.460 -0.033 0.000 0.965 50 Y HN 0.298 nan 8.280 nan 0.000 0.520 51 L N 0.900 122.207 121.223 0.138 0.000 1.961 51 L HA -0.167 4.173 4.340 0.000 0.000 0.210 51 L C 2.583 179.465 176.870 0.020 0.000 1.072 51 L CA 2.251 57.094 54.840 0.006 0.000 0.749 51 L CB -1.732 40.291 42.059 -0.059 0.000 0.889 51 L HN 0.252 nan 8.230 nan 0.000 0.432 52 A N -0.084 122.757 122.820 0.035 0.000 1.915 52 A HA -0.274 4.046 4.320 0.000 0.000 0.220 52 A C 2.488 180.060 177.584 -0.021 0.000 1.198 52 A CA 3.019 55.069 52.037 0.022 0.000 0.647 52 A CB -1.504 17.553 19.000 0.096 0.000 0.825 52 A HN 0.730 nan 8.150 nan 0.000 0.456 53 A N -0.779 122.070 122.820 0.047 0.000 1.849 53 A HA -0.125 4.195 4.320 0.000 0.000 0.217 53 A C 2.246 179.851 177.584 0.035 0.000 1.202 53 A CA 2.278 54.342 52.037 0.044 0.000 0.629 53 A CB -1.318 17.706 19.000 0.040 0.000 0.834 53 A HN 0.615 nan 8.150 nan 0.000 0.447 54 V N -0.062 119.898 119.914 0.076 0.000 2.380 54 V HA -0.299 3.821 4.120 0.000 0.000 0.251 54 V C 2.591 178.685 176.094 -0.000 0.000 1.063 54 V CA 2.129 64.472 62.300 0.072 0.000 1.055 54 V CB -0.777 31.086 31.823 0.067 0.000 0.657 54 V HN 0.549 nan 8.190 nan 0.000 0.455 55 L N -0.451 120.692 121.223 -0.134 0.000 2.005 55 L HA -0.204 4.136 4.340 0.000 0.000 0.207 55 L C 2.626 179.094 176.870 -0.671 0.000 1.072 55 L CA 2.113 56.742 54.840 -0.352 0.000 0.744 55 L CB -0.539 41.284 42.059 -0.393 0.000 0.895 55 L HN 0.396 nan 8.230 nan 0.000 0.433 56 E N -0.570 119.208 120.200 -0.704 0.000 2.058 56 E HA -0.306 4.044 4.350 0.000 0.000 0.194 56 E C 2.185 178.683 176.600 -0.169 0.000 0.997 56 E CA 1.581 57.612 56.400 -0.614 0.000 0.801 56 E CB -0.244 29.472 29.700 0.027 0.000 0.746 56 E HN 0.409 nan 8.360 nan 0.000 0.450 57 Y N 1.379 121.592 120.300 -0.144 0.000 2.014 57 Y HA -0.312 4.238 4.550 0.000 0.000 0.272 57 Y C 2.028 177.890 175.900 -0.063 0.000 1.164 57 Y CA 2.243 60.304 58.100 -0.065 0.000 1.114 57 Y CB -0.627 37.804 38.460 -0.048 0.000 0.961 57 Y HN 0.037 nan 8.280 nan 0.000 0.489 58 L N -0.548 120.584 121.223 -0.151 0.000 1.990 58 L HA -0.319 4.021 4.340 0.000 0.000 0.213 58 L C 2.407 179.145 176.870 -0.219 0.000 1.072 58 L CA 2.125 56.833 54.840 -0.219 0.000 0.755 58 L CB -1.245 40.800 42.059 -0.023 0.000 0.889 58 L HN 0.298 nan 8.230 nan 0.000 0.432 59 T N -0.022 114.433 114.554 -0.165 0.000 2.624 59 T HA -0.319 4.031 4.350 0.000 0.000 0.268 59 T C 1.923 176.607 174.700 -0.027 0.000 1.041 59 T CA 1.738 63.818 62.100 -0.032 0.000 1.159 59 T CB -0.468 68.483 68.868 0.137 0.000 0.863 59 T HN 0.505 nan 8.240 nan 0.000 0.434 60 A N 1.527 124.311 122.820 -0.059 0.000 1.828 60 A HA -0.125 4.195 4.320 0.000 0.000 0.215 60 A C 2.186 179.675 177.584 -0.158 0.000 1.203 60 A CA 2.143 54.138 52.037 -0.069 0.000 0.614 60 A CB -1.066 17.899 19.000 -0.058 0.000 0.844 60 A HN 0.526 nan 8.150 nan 0.000 0.445 61 E N -0.152 119.841 120.200 -0.345 0.000 2.236 61 E HA -0.235 4.115 4.350 0.000 0.000 0.205 61 E C 1.568 178.060 176.600 -0.180 0.000 1.028 61 E CA 1.842 58.030 56.400 -0.353 0.000 0.827 61 E CB -0.261 29.023 29.700 -0.694 0.000 0.735 61 E HN 0.510 nan 8.360 nan 0.000 0.470 62 I N 0.102 120.585 120.570 -0.144 0.000 2.146 62 I HA -0.213 3.958 4.170 0.000 0.000 0.231 62 I C 2.468 178.563 176.117 -0.036 0.000 1.063 62 I CA 0.996 62.255 61.300 -0.067 0.000 1.340 62 I CB -1.399 36.577 38.000 -0.041 0.000 1.100 62 I HN 0.230 nan 8.210 nan 0.000 0.403 63 L N 0.550 121.762 121.223 -0.017 0.000 2.085 63 L HA -0.315 4.025 4.340 0.000 0.000 0.218 63 L C 2.474 179.341 176.870 -0.004 0.000 1.080 63 L CA 1.673 56.517 54.840 0.006 0.000 0.776 63 L CB -0.785 41.285 42.059 0.018 0.000 0.891 63 L HN 0.358 nan 8.230 nan 0.000 0.437 64 E N 0.934 121.118 120.200 -0.027 0.000 2.002 64 E HA -0.245 4.105 4.350 0.000 0.000 0.213 64 E C 2.078 178.665 176.600 -0.022 0.000 1.024 64 E CA 1.782 58.166 56.400 -0.028 0.000 0.876 64 E CB -0.563 29.107 29.700 -0.051 0.000 0.799 64 E HN 0.312 nan 8.360 nan 0.000 0.497 65 L N 0.055 121.262 121.223 -0.028 0.000 2.103 65 L HA -0.305 4.035 4.340 0.000 0.000 0.215 65 L C 2.523 179.384 176.870 -0.014 0.000 1.080 65 L CA 1.441 56.268 54.840 -0.021 0.000 0.764 65 L CB -0.699 41.349 42.059 -0.019 0.000 0.890 65 L HN 0.345 nan 8.230 nan 0.000 0.435 66 A N -0.022 122.797 122.820 -0.002 0.000 1.969 66 A HA -0.053 4.267 4.320 0.000 0.000 0.218 66 A C 2.392 179.988 177.584 0.019 0.000 1.169 66 A CA 1.526 53.578 52.037 0.025 0.000 0.635 66 A CB -0.958 18.069 19.000 0.044 0.000 0.810 66 A HN 0.453 nan 8.150 nan 0.000 0.445 67 G N 0.492 109.295 108.800 0.005 0.000 2.434 67 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 67 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 67 G C 1.203 176.077 174.900 -0.043 0.000 1.202 67 G CA 0.780 45.878 45.100 -0.002 0.000 0.788 67 G HN 0.561 nan 8.290 nan 0.000 0.539 68 N N 1.657 120.332 118.700 -0.042 0.000 2.503 68 N HA -0.113 4.627 4.740 0.000 0.000 0.189 68 N C 2.114 177.568 175.510 -0.093 0.000 1.048 68 N CA 1.017 54.035 53.050 -0.054 0.000 0.905 68 N CB -0.275 38.189 38.487 -0.038 0.000 0.951 68 N HN 0.362 nan 8.380 nan 0.000 0.446 69 A N 0.573 123.313 122.820 -0.133 0.000 2.066 69 A HA 0.218 4.539 4.320 0.000 0.000 0.218 69 A C 2.297 179.633 177.584 -0.415 0.000 1.157 69 A CA 1.233 53.135 52.037 -0.226 0.000 0.670 69 A CB -0.227 18.651 19.000 -0.203 0.000 0.804 69 A HN 0.315 nan 8.150 nan 0.000 0.453 70 A N -0.547 122.034 122.820 -0.399 0.000 2.021 70 A HA 0.029 4.349 4.320 0.000 0.000 0.216 70 A C 2.154 179.649 177.584 -0.148 0.000 1.163 70 A CA 1.000 52.828 52.037 -0.348 0.000 0.676 70 A CB -0.360 18.565 19.000 -0.125 0.000 0.818 70 A HN 0.446 nan 8.150 nan 0.000 0.453 71 R N -0.052 120.381 120.500 -0.112 0.000 2.189 71 R HA -0.097 4.243 4.340 0.000 0.000 0.218 71 R C 0.468 176.729 176.300 -0.064 0.000 1.074 71 R CA 1.491 57.553 56.100 -0.064 0.000 0.991 71 R CB -0.149 30.121 30.300 -0.049 0.000 0.883 71 R HN 0.424 nan 8.270 nan 0.000 0.457 72 D N 0.079 120.425 120.400 -0.090 0.000 2.240 72 D HA -0.007 4.633 4.640 0.000 0.000 0.206 72 D C -0.017 176.244 176.300 -0.064 0.000 0.963 72 D CA 0.620 54.577 54.000 -0.070 0.000 0.863 72 D CB 0.155 40.910 40.800 -0.074 0.000 0.973 72 D HN 0.140 nan 8.370 nan 0.000 0.501 73 N N 1.847 120.492 118.700 -0.091 0.000 2.818 73 N HA 0.028 4.768 4.740 0.000 0.000 0.301 73 N C -0.515 174.981 175.510 -0.024 0.000 1.821 73 N CA -0.243 52.778 53.050 -0.049 0.000 0.930 73 N CB 0.922 39.384 38.487 -0.043 0.000 1.263 73 N HN -0.184 nan 8.380 nan 0.000 0.487 74 K N 1.493 121.881 120.400 -0.019 0.000 2.323 74 K HA -0.074 4.246 4.320 0.000 0.000 0.262 74 K C 0.122 176.733 176.600 0.018 0.000 1.238 74 K CA 1.012 57.295 56.287 -0.005 0.000 1.249 74 K CB -0.241 32.256 32.500 -0.006 0.000 0.805 74 K HN 0.375 nan 8.250 nan 0.000 0.489 75 K N 0.161 120.578 120.400 0.029 0.000 2.551 75 K HA 0.163 4.483 4.320 0.000 0.000 0.269 75 K C 0.819 177.454 176.600 0.059 0.000 0.949 75 K CA -0.393 55.934 56.287 0.068 0.000 0.849 75 K CB 1.712 34.303 32.500 0.152 0.000 1.411 75 K HN 0.468 nan 8.250 nan 0.000 0.432 76 T N -2.105 112.487 114.554 0.064 0.000 3.046 76 T HA 0.104 4.454 4.350 0.000 0.000 0.242 76 T C 1.146 175.894 174.700 0.080 0.000 1.018 76 T CA -0.009 62.120 62.100 0.049 0.000 1.131 76 T CB 0.169 69.056 68.868 0.031 0.000 0.904 76 T HN 0.436 nan 8.240 nan 0.000 0.459 77 R N 0.698 121.254 120.500 0.093 0.000 2.954 77 R HA 0.453 4.793 4.340 0.000 0.000 0.276 77 R C -0.640 175.772 176.300 0.188 0.000 1.218 77 R CA -0.113 56.040 56.100 0.088 0.000 1.149 77 R CB -0.050 30.270 30.300 0.035 0.000 1.112 77 R HN 0.399 nan 8.270 nan 0.000 0.577 78 I N 2.620 123.233 120.570 0.072 0.000 2.500 78 I HA 0.273 4.443 4.170 0.000 0.000 0.286 78 I C -0.246 175.670 176.117 -0.334 0.000 1.063 78 I CA -0.637 60.690 61.300 0.045 0.000 1.062 78 I CB 1.702 39.812 38.000 0.183 0.000 1.223 78 I HN 0.517 nan 8.210 nan 0.000 0.435 79 I N 3.709 123.719 120.570 -0.933 0.000 2.750 79 I HA 0.576 4.746 4.170 0.000 0.000 0.308 79 I C -2.072 173.850 176.117 -0.324 0.000 1.016 79 I CA -2.265 58.739 61.300 -0.494 0.000 1.098 79 I CB 1.341 39.093 38.000 -0.412 0.000 1.279 79 I HN 0.203 nan 8.210 nan 0.000 0.454 80 P HA -0.309 nan 4.420 nan 0.000 0.222 80 P C 1.482 178.782 177.300 -0.000 0.000 1.147 80 P CA 2.086 65.157 63.100 -0.049 0.000 0.958 80 P CB -0.098 31.579 31.700 -0.038 0.000 0.788 81 R N -1.215 119.289 120.500 0.008 0.000 2.226 81 R HA -0.198 4.142 4.340 0.000 0.000 0.246 81 R C 2.194 178.601 176.300 0.178 0.000 1.161 81 R CA 1.679 57.828 56.100 0.080 0.000 0.997 81 R CB -1.144 29.210 30.300 0.090 0.000 0.870 81 R HN 0.477 nan 8.270 nan 0.000 0.465 82 H N -0.901 118.169 119.070 -0.000 0.000 2.307 82 H HA -0.061 4.495 4.556 0.000 0.000 0.303 82 H C 1.909 177.236 175.328 -0.002 0.000 1.073 82 H CA 1.383 57.431 56.048 -0.001 0.000 1.338 82 H CB 0.001 29.762 29.762 -0.001 0.000 1.389 82 H HN 0.128 nan 8.280 nan 0.000 0.503 83 L N 0.503 121.809 121.223 0.138 0.000 1.943 83 L HA -0.253 4.087 4.340 0.000 0.000 0.215 83 L C 2.807 179.707 176.870 0.049 0.000 1.074 83 L CA 1.415 56.295 54.840 0.068 0.000 0.759 83 L CB -0.565 41.520 42.059 0.043 0.000 0.888 83 L HN 0.207 nan 8.230 nan 0.000 0.433 84 Q N 0.356 120.182 119.800 0.044 0.000 2.142 84 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 84 Q C 2.072 178.089 176.000 0.030 0.000 1.004 84 Q CA 2.095 57.916 55.803 0.031 0.000 0.883 84 Q CB -0.647 28.108 28.738 0.029 0.000 0.939 84 Q HN 0.459 nan 8.270 nan 0.000 0.413 85 L N -0.639 120.608 121.223 0.039 0.000 2.083 85 L HA -0.178 4.162 4.340 0.000 0.000 0.209 85 L C 2.331 179.210 176.870 0.014 0.000 1.083 85 L CA 0.964 55.819 54.840 0.025 0.000 0.752 85 L CB -0.725 41.349 42.059 0.025 0.000 0.899 85 L HN 0.368 nan 8.230 nan 0.000 0.433 86 A N -0.019 122.811 122.820 0.016 0.000 1.828 86 A HA -0.157 4.163 4.320 0.000 0.000 0.215 86 A C 2.257 179.845 177.584 0.007 0.000 1.203 86 A CA 1.811 53.852 52.037 0.007 0.000 0.614 86 A CB -1.021 17.984 19.000 0.008 0.000 0.844 86 A HN 0.113 nan 8.150 nan 0.000 0.445 87 V N 0.751 120.671 119.914 0.010 0.000 2.225 87 V HA -0.403 3.717 4.120 0.000 0.000 0.252 87 V C 2.720 178.819 176.094 0.008 0.000 1.055 87 V CA 2.544 64.849 62.300 0.009 0.000 1.032 87 V CB -1.159 30.671 31.823 0.011 0.000 0.655 87 V HN 0.524 nan 8.190 nan 0.000 0.458 88 R N 0.469 120.975 120.500 0.010 0.000 2.113 88 R HA -0.167 4.173 4.340 0.000 0.000 0.244 88 R C 1.849 178.153 176.300 0.007 0.000 1.142 88 R CA 1.668 57.773 56.100 0.008 0.000 0.953 88 R CB -1.522 28.783 30.300 0.009 0.000 0.860 88 R HN 0.582 nan 8.270 nan 0.000 0.438 89 N N 1.385 120.088 118.700 0.006 0.000 2.575 89 N HA -0.080 4.660 4.740 0.000 0.000 0.192 89 N C -0.522 174.990 175.510 0.003 0.000 1.200 89 N CA 0.456 53.508 53.050 0.003 0.000 0.897 89 N CB -0.108 38.380 38.487 0.000 0.000 0.990 89 N HN 0.256 nan 8.380 nan 0.000 0.449 90 D N -0.543 119.860 120.400 0.005 0.000 2.505 90 D HA 0.146 4.786 4.640 0.000 0.000 0.249 90 D C 0.855 177.160 176.300 0.009 0.000 1.082 90 D CA -0.523 53.481 54.000 0.007 0.000 0.839 90 D CB 1.682 42.486 40.800 0.007 0.000 1.317 90 D HN -0.270 nan 8.370 nan 0.000 0.497 91 E N 2.089 122.295 120.200 0.010 0.000 1.992 91 E HA -0.184 4.166 4.350 0.000 0.000 0.202 91 E C 1.197 177.805 176.600 0.013 0.000 1.007 91 E CA 1.330 57.736 56.400 0.010 0.000 0.857 91 E CB -0.014 29.693 29.700 0.011 0.000 0.796 91 E HN 0.533 nan 8.360 nan 0.000 0.486 92 E N 0.591 120.801 120.200 0.017 0.000 2.237 92 E HA -0.294 4.056 4.350 0.000 0.000 0.249 92 E C 2.355 178.967 176.600 0.019 0.000 1.035 92 E CA 1.866 58.279 56.400 0.022 0.000 0.992 92 E CB -1.291 28.429 29.700 0.034 0.000 0.899 92 E HN 0.310 nan 8.360 nan 0.000 0.525 93 L N 0.855 122.090 121.223 0.020 0.000 1.997 93 L HA -0.351 3.989 4.340 0.000 0.000 0.227 93 L C 2.534 179.411 176.870 0.012 0.000 1.087 93 L CA 2.208 57.057 54.840 0.015 0.000 0.797 93 L CB -0.921 41.144 42.059 0.010 0.000 0.902 93 L HN 0.304 nan 8.230 nan 0.000 0.441 94 N N -0.066 118.640 118.700 0.010 0.000 2.069 94 N HA -0.294 4.446 4.740 0.000 0.000 0.196 94 N C 1.798 177.313 175.510 0.008 0.000 1.024 94 N CA 2.102 55.157 53.050 0.009 0.000 0.869 94 N CB -0.097 38.395 38.487 0.008 0.000 1.035 94 N HN 0.199 nan 8.380 nan 0.000 0.434 95 K N -0.515 119.890 120.400 0.009 0.000 1.985 95 K HA -0.148 4.172 4.320 0.000 0.000 0.210 95 K C 1.971 178.576 176.600 0.007 0.000 1.047 95 K CA 1.471 57.763 56.287 0.008 0.000 0.932 95 K CB -0.404 32.101 32.500 0.008 0.000 0.716 95 K HN 0.266 nan 8.250 nan 0.000 0.439 96 L N 1.081 122.309 121.223 0.009 0.000 2.127 96 L HA -0.135 4.205 4.340 0.000 0.000 0.211 96 L C 1.453 178.327 176.870 0.007 0.000 1.089 96 L CA 1.743 56.588 54.840 0.008 0.000 0.757 96 L CB -0.153 41.913 42.059 0.012 0.000 0.899 96 L HN 0.213 nan 8.230 nan 0.000 0.434 97 L N -1.200 120.027 121.223 0.008 0.000 2.616 97 L HA 0.242 4.582 4.340 0.000 0.000 0.229 97 L C 2.350 179.224 176.870 0.007 0.000 1.110 97 L CA 0.475 55.320 54.840 0.007 0.000 0.884 97 L CB -1.059 41.005 42.059 0.008 0.000 1.115 97 L HN 0.375 nan 8.230 nan 0.000 0.481 98 G N 0.981 109.785 108.800 0.006 0.000 2.852 98 G HA2 -0.304 3.656 3.960 0.000 0.000 0.225 98 G HA3 -0.304 3.656 3.960 0.000 0.000 0.225 98 G C 1.485 176.388 174.900 0.006 0.000 1.080 98 G CA 0.894 45.998 45.100 0.006 0.000 0.729 98 G HN 0.223 nan 8.290 nan 0.000 0.636 99 R N -0.810 119.694 120.500 0.006 0.000 2.662 99 R HA 0.396 4.736 4.340 0.000 0.000 0.396 99 R C -0.731 175.572 176.300 0.006 0.000 1.096 99 R CA -0.133 55.970 56.100 0.005 0.000 1.081 99 R CB 0.685 30.988 30.300 0.005 0.000 1.382 99 R HN 0.225 nan 8.270 nan 0.000 0.580 100 V N 0.243 120.161 119.914 0.007 0.000 2.715 100 V HA 0.435 4.555 4.120 0.000 0.000 0.310 100 V C -0.173 175.926 176.094 0.007 0.000 1.054 100 V CA -0.419 61.886 62.300 0.007 0.000 0.928 100 V CB 2.509 34.337 31.823 0.008 0.000 1.007 100 V HN 0.017 nan 8.190 nan 0.000 0.437 101 T N 5.738 120.296 114.554 0.007 0.000 2.809 101 T HA 0.517 4.867 4.350 0.000 0.000 0.284 101 T C -0.532 174.173 174.700 0.007 0.000 0.992 101 T CA -0.295 61.809 62.100 0.007 0.000 0.957 101 T CB 0.460 69.332 68.868 0.006 0.000 0.942 101 T HN 0.318 nan 8.240 nan 0.000 0.439 102 I N 3.799 124.374 120.570 0.008 0.000 2.301 102 I HA 0.330 4.500 4.170 0.000 0.000 0.292 102 I C 1.048 177.168 176.117 0.006 0.000 1.046 102 I CA -0.888 60.417 61.300 0.008 0.000 1.282 102 I CB 0.191 38.197 38.000 0.010 0.000 1.409 102 I HN 0.657 nan 8.210 nan 0.000 0.484 103 A N 7.375 130.197 122.820 0.003 0.000 2.548 103 A HA 0.139 4.459 4.320 0.000 0.000 0.247 103 A C 0.821 178.404 177.584 -0.002 0.000 1.067 103 A CA 0.204 52.242 52.037 0.001 0.000 0.757 103 A CB 0.027 19.027 19.000 -0.000 0.000 0.996 103 A HN 0.796 nan 8.150 nan 0.000 0.504 104 Q N 0.430 120.229 119.800 -0.001 0.000 2.477 104 Q HA -0.160 4.180 4.340 0.000 0.000 0.279 104 Q C 0.818 176.820 176.000 0.003 0.000 1.144 104 Q CA 1.137 56.939 55.803 -0.002 0.000 0.898 104 Q CB -2.106 26.626 28.738 -0.010 0.000 1.244 104 Q HN 1.276 nan 8.270 nan 0.000 0.485 105 G N -0.405 108.399 108.800 0.007 0.000 2.576 105 G HA2 0.391 4.351 3.960 0.000 0.000 0.210 105 G HA3 0.391 4.351 3.960 0.000 0.000 0.210 105 G C 0.841 175.749 174.900 0.014 0.000 1.143 105 G CA 1.155 46.263 45.100 0.013 0.000 0.819 105 G HN 0.999 nan 8.290 nan 0.000 0.534 106 G N -0.911 107.896 108.800 0.011 0.000 2.806 106 G HA2 -0.061 3.899 3.960 0.000 0.000 0.236 106 G HA3 -0.061 3.899 3.960 0.000 0.000 0.236 106 G C 0.181 175.087 174.900 0.011 0.000 1.387 106 G CA -0.140 44.966 45.100 0.011 0.000 0.884 106 G HN 0.924 nan 8.290 nan 0.000 0.560 107 V N -0.449 119.470 119.914 0.010 0.000 4.251 107 V HA 0.751 4.871 4.120 0.000 0.000 0.277 107 V C 0.976 177.075 176.094 0.009 0.000 1.292 107 V CA -0.783 61.522 62.300 0.009 0.000 0.841 107 V CB 1.118 32.945 31.823 0.007 0.000 1.273 107 V HN 0.751 nan 8.190 nan 0.000 0.441 108 L N 0.964 122.191 121.223 0.008 0.000 2.349 108 L HA 0.427 4.767 4.340 0.000 0.000 0.278 108 L C -2.492 174.381 176.870 0.005 0.000 0.996 108 L CA -1.517 53.327 54.840 0.007 0.000 0.825 108 L CB 1.915 43.977 42.059 0.006 0.000 1.243 108 L HN 0.427 nan 8.230 nan 0.000 0.412 109 P HA -0.077 nan 4.420 nan 0.000 0.197 109 P C -0.826 176.476 177.300 0.003 0.000 1.121 109 P CA 0.724 63.826 63.100 0.004 0.000 1.318 109 P CB -0.275 31.427 31.700 0.003 0.000 1.634 110 N N 2.709 121.411 118.700 0.003 0.000 2.249 110 N HA 0.354 5.094 4.740 0.000 0.000 0.296 110 N C -1.429 174.083 175.510 0.003 0.000 1.051 110 N CA -0.481 52.571 53.050 0.003 0.000 0.815 110 N CB 1.388 39.877 38.487 0.003 0.000 1.487 110 N HN -0.125 nan 8.380 nan 0.000 0.475 111 I N 3.512 124.083 120.570 0.002 0.000 2.542 111 I HA 0.113 4.283 4.170 0.000 0.000 0.278 111 I C 0.062 176.180 176.117 0.002 0.000 1.069 111 I CA -0.457 60.844 61.300 0.002 0.000 1.100 111 I CB 1.358 39.360 38.000 0.002 0.000 1.204 111 I HN 0.436 nan 8.210 nan 0.000 0.470 112 Q N 3.943 123.744 119.800 0.002 0.000 2.400 112 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 112 Q C 1.605 177.606 176.000 0.002 0.000 1.186 112 Q CA 0.880 56.684 55.803 0.002 0.000 0.957 112 Q CB -0.387 28.352 28.738 0.002 0.000 1.543 112 Q HN 0.947 nan 8.270 nan 0.000 0.471 113 S N -0.345 115.356 115.700 0.001 0.000 2.746 113 S HA -0.404 4.066 4.470 0.000 0.000 0.526 113 S C 1.592 176.192 174.600 0.001 0.000 0.959 113 S CA 2.241 60.442 58.200 0.001 0.000 3.281 113 S CB -1.277 61.923 63.200 0.001 0.000 2.286 113 S HN 0.377 nan 8.310 nan 0.000 0.525 114 V N 2.763 122.678 119.914 0.001 0.000 2.481 114 V HA -0.253 3.867 4.120 0.000 0.000 0.263 114 V C 2.381 178.476 176.094 0.001 0.000 1.108 114 V CA 2.487 64.788 62.300 0.001 0.000 1.113 114 V CB -1.054 30.769 31.823 0.001 0.000 0.684 114 V HN 0.632 nan 8.190 nan 0.000 0.467 115 L N -1.615 119.609 121.223 0.001 0.000 2.492 115 L HA 0.096 4.436 4.340 0.000 0.000 0.223 115 L C 1.128 177.998 176.870 0.001 0.000 1.132 115 L CA 0.302 55.142 54.840 0.001 0.000 0.850 115 L CB -0.239 41.821 42.059 0.002 0.000 0.966 115 L HN 0.283 nan 8.230 nan 0.000 0.454 116 L N -0.698 120.526 121.223 0.001 0.000 2.490 116 L HA 0.227 4.567 4.340 0.000 0.000 0.245 116 L C -1.186 175.685 176.870 0.001 0.000 1.185 116 L CA -1.718 53.123 54.840 0.001 0.000 0.813 116 L CB 0.030 42.090 42.059 0.001 0.000 1.233 116 L HN -0.142 nan 8.230 nan 0.000 0.489 117 P HA -0.162 nan 4.420 nan 0.000 0.299 117 P C -0.972 176.328 177.300 0.001 0.000 1.423 117 P CA -0.080 63.021 63.100 0.001 0.000 0.867 117 P CB -0.058 31.642 31.700 0.001 0.000 1.610 118 K N -0.242 120.159 120.400 0.001 0.000 4.788 118 K HA -0.275 4.045 4.320 0.000 0.000 0.269 118 K C -0.033 176.567 176.600 0.001 0.000 0.678 118 K CA 0.505 56.792 56.287 0.001 0.000 0.716 118 K CB -1.114 31.386 32.500 0.001 0.000 2.155 118 K HN 0.289 nan 8.250 nan 0.000 0.370 119 K N 0.000 120.400 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 119 K CA 0.000 56.287 56.287 0.001 0.000 0.838 119 K CB 0.000 32.500 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543