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 2dip_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEE FKNSSKLVAA AEKERLDKHL GIPCNNCKQF PIEGKCYKCT DATA SEQUENCE ECIEYHLCQE CFDSYCHLSH TFTFREKRNQ KWRSLEKRAD EVSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N -1.057 114.673 115.700 0.050 0.000 2.607 2 S HA 0.295 4.811 4.470 0.077 0.000 0.273 2 S C -1.398 173.227 174.600 0.041 0.000 1.148 2 S CA -0.417 57.825 58.200 0.070 0.000 0.833 2 S CB 2.029 65.300 63.200 0.118 0.000 1.130 2 S HN -0.152 8.181 8.310 0.037 0.000 0.470 3 S N 1.460 117.182 115.700 0.038 0.000 2.455 3 S HA 0.116 4.594 4.470 0.015 0.000 0.278 3 S C -0.134 174.468 174.600 0.003 0.000 1.216 3 S CA -0.096 58.114 58.200 0.017 0.000 1.055 3 S CB 0.316 63.526 63.200 0.016 0.000 0.939 3 S HN 0.150 8.494 8.310 0.055 0.000 0.494 4 G N 4.312 113.111 108.800 -0.001 0.000 2.955 4 G HA2 0.233 4.182 3.960 -0.018 0.000 0.336 4 G HA3 0.233 4.188 3.960 -0.008 0.000 0.336 4 G C -0.944 173.950 174.900 -0.010 0.000 1.264 4 G CA -0.461 44.633 45.100 -0.010 0.000 1.096 4 G HN 0.161 8.452 8.290 0.003 0.000 0.486 5 S N 4.188 119.881 115.700 -0.013 0.000 2.525 5 S HA 0.054 4.520 4.470 -0.008 0.000 0.285 5 S C 1.000 175.595 174.600 -0.009 0.000 1.283 5 S CA 0.255 58.449 58.200 -0.010 0.000 1.072 5 S CB 0.585 63.778 63.200 -0.012 0.000 0.867 5 S HN 0.043 8.343 8.310 -0.018 0.000 0.492 6 S N 5.634 121.330 115.700 -0.006 0.000 2.612 6 S HA -0.090 4.378 4.470 -0.004 0.000 0.253 6 S C 0.085 174.683 174.600 -0.003 0.000 1.346 6 S CA 0.570 58.767 58.200 -0.005 0.000 0.976 6 S CB 0.815 64.012 63.200 -0.004 0.000 0.949 6 S HN 0.106 8.412 8.310 -0.006 0.000 0.584 7 G N -0.107 108.693 108.800 0.000 0.000 3.482 7 G HA2 0.014 3.976 3.960 0.004 0.000 0.120 7 G HA3 0.014 3.979 3.960 0.009 0.000 0.120 7 G C -1.217 173.689 174.900 0.011 0.000 1.169 7 G CA 0.187 45.290 45.100 0.006 0.000 1.382 7 G HN 0.168 8.458 8.290 0.000 0.000 0.629 8 L N -0.094 121.139 121.223 0.017 0.000 3.598 8 L HA -0.222 4.132 4.340 0.023 0.000 0.422 8 L C -1.339 175.556 176.870 0.041 0.000 1.262 8 L CA 0.855 55.708 54.840 0.023 0.000 0.889 8 L CB -0.126 41.941 42.059 0.013 0.000 1.857 8 L HN -0.251 7.988 8.230 0.015 0.000 0.858 9 E N -1.544 118.694 120.200 0.062 0.000 2.597 9 E HA 0.122 4.561 4.350 0.149 0.000 0.310 9 E C -1.513 175.188 176.600 0.169 0.000 0.970 9 E CA -0.397 56.078 56.400 0.124 0.000 0.819 9 E CB 1.622 31.370 29.700 0.080 0.000 1.267 9 E HN -0.195 8.196 8.360 0.052 0.000 0.411 10 E N 5.097 125.436 120.200 0.230 0.000 2.141 10 E HA 0.378 4.801 4.350 0.121 0.000 0.259 10 E C -1.028 175.663 176.600 0.151 0.000 0.883 10 E CA -0.523 55.960 56.400 0.139 0.000 0.744 10 E CB 0.769 30.477 29.700 0.013 0.000 1.150 10 E HN 0.250 8.765 8.360 0.260 0.000 0.420 11 F N 1.849 121.792 119.950 -0.011 0.000 2.754 11 F HA 0.165 4.686 4.527 -0.010 0.000 0.320 11 F C -0.930 174.863 175.800 -0.012 0.000 1.156 11 F CA -0.072 57.921 58.000 -0.011 0.000 0.950 11 F CB 2.477 41.471 39.000 -0.010 0.000 1.388 11 F HN -0.117 8.328 8.300 0.243 0.000 0.485 12 K N -0.129 120.382 120.400 0.186 0.000 3.078 12 K HA -0.363 4.001 4.320 0.074 0.000 0.261 12 K C -1.430 175.193 176.600 0.037 0.000 0.947 12 K CA 0.326 56.670 56.287 0.094 0.000 0.702 12 K CB -1.715 30.842 32.500 0.096 0.000 1.318 12 K HN 0.105 8.507 8.250 0.253 0.000 0.473 13 N N -0.880 117.820 118.700 -0.000 0.000 2.497 13 N HA -0.166 4.569 4.740 -0.007 0.000 0.268 13 N C 0.494 175.992 175.510 -0.020 0.000 1.171 13 N CA 0.310 53.349 53.050 -0.018 0.000 0.948 13 N CB 0.468 38.926 38.487 -0.047 0.000 1.069 13 N HN -0.229 8.123 8.380 -0.024 0.014 0.460 14 S N 3.151 118.840 115.700 -0.018 0.000 2.611 14 S HA -0.041 4.419 4.470 -0.016 0.000 0.252 14 S C -0.905 173.680 174.600 -0.025 0.000 1.369 14 S CA 0.840 59.027 58.200 -0.021 0.000 0.975 14 S CB 0.470 63.655 63.200 -0.025 0.000 0.937 14 S HN 0.221 8.521 8.310 -0.017 0.000 0.584 15 S N -0.561 115.125 115.700 -0.024 0.000 2.556 15 S HA 0.097 4.552 4.470 -0.026 0.000 0.271 15 S C -1.624 172.963 174.600 -0.022 0.000 1.135 15 S CA -0.739 57.447 58.200 -0.024 0.000 0.858 15 S CB 1.399 64.586 63.200 -0.021 0.000 1.114 15 S HN -0.135 8.162 8.310 -0.022 0.000 0.468 16 K N 3.678 124.065 120.400 -0.022 0.000 2.319 16 K HA -0.021 4.286 4.320 -0.022 0.000 0.277 16 K C -0.839 175.751 176.600 -0.017 0.000 1.111 16 K CA 0.845 57.120 56.287 -0.020 0.000 1.093 16 K CB -0.332 32.157 32.500 -0.018 0.000 0.910 16 K HN 0.174 8.411 8.250 -0.022 0.000 0.452 17 L N 3.449 124.662 121.223 -0.017 0.000 2.466 17 L HA 0.273 4.606 4.340 -0.013 0.000 0.258 17 L C -1.310 175.551 176.870 -0.014 0.000 0.973 17 L CA -0.988 53.843 54.840 -0.014 0.000 0.826 17 L CB 3.476 45.527 42.059 -0.014 0.000 1.372 17 L HN -0.078 8.140 8.230 -0.020 0.000 0.409 18 V N 2.303 122.211 119.914 -0.011 0.000 2.470 18 V HA -0.004 4.109 4.120 -0.011 0.000 0.276 18 V C -0.384 175.703 176.094 -0.011 0.000 1.040 18 V CA 0.231 62.525 62.300 -0.010 0.000 1.008 18 V CB 0.243 32.062 31.823 -0.007 0.000 0.990 18 V HN 0.186 8.370 8.190 -0.010 0.000 0.477 19 A N 6.090 128.903 122.820 -0.012 0.000 2.350 19 A HA 0.332 4.645 4.320 -0.012 0.000 0.324 19 A C -0.697 176.881 177.584 -0.010 0.000 1.118 19 A CA -0.724 51.306 52.037 -0.012 0.000 0.783 19 A CB 1.297 20.287 19.000 -0.017 0.000 1.236 19 A HN 0.228 8.371 8.150 -0.012 0.000 0.457 20 A N 1.483 124.297 122.820 -0.009 0.000 2.332 20 A HA 0.063 4.381 4.320 -0.004 0.000 0.258 20 A C -0.560 177.020 177.584 -0.007 0.000 1.087 20 A CA -0.565 51.468 52.037 -0.006 0.000 0.802 20 A CB 0.689 19.685 19.000 -0.005 0.000 1.042 20 A HN 0.373 8.517 8.150 -0.010 0.000 0.489 21 A N 2.317 125.134 122.820 -0.003 0.000 2.366 21 A HA 0.206 4.522 4.320 -0.006 0.000 0.322 21 A C -0.834 176.749 177.584 -0.003 0.000 1.397 21 A CA -0.245 51.790 52.037 -0.002 0.000 0.984 21 A CB -0.027 18.975 19.000 0.003 0.000 1.149 21 A HN 0.048 8.197 8.150 -0.001 0.000 0.540 22 E N 3.101 123.296 120.200 -0.008 0.000 2.312 22 E HA 0.214 4.562 4.350 -0.003 0.000 0.267 22 E C -0.539 176.053 176.600 -0.013 0.000 0.894 22 E CA -1.326 55.069 56.400 -0.008 0.000 0.773 22 E CB 1.416 31.110 29.700 -0.010 0.000 1.241 22 E HN 0.029 8.381 8.360 -0.013 0.000 0.432 23 K N 2.518 122.914 120.400 -0.007 0.000 2.142 23 K HA 0.079 4.390 4.320 -0.015 0.000 0.250 23 K C -0.615 175.975 176.600 -0.017 0.000 1.148 23 K CA -0.049 56.233 56.287 -0.008 0.000 1.040 23 K CB -1.630 30.876 32.500 0.011 0.000 1.569 23 K HN 0.268 8.517 8.250 -0.002 0.000 0.361 24 E N 1.555 121.731 120.200 -0.041 0.000 2.552 24 E HA -0.013 4.312 4.350 -0.042 0.000 0.297 24 E C -1.843 174.713 176.600 -0.073 0.000 1.038 24 E CA -0.317 56.056 56.400 -0.046 0.000 0.856 24 E CB 1.453 31.138 29.700 -0.025 0.000 1.222 24 E HN -0.593 7.705 8.360 -0.053 0.031 0.422 25 R N 2.341 122.787 120.500 -0.089 0.000 2.549 25 R HA -0.160 4.088 4.340 -0.154 0.000 0.336 25 R C 0.493 176.754 176.300 -0.066 0.000 0.891 25 R CA 1.144 57.181 56.100 -0.104 0.000 1.102 25 R CB -0.503 29.745 30.300 -0.086 0.000 0.899 25 R HN 0.366 8.590 8.270 -0.077 0.000 0.407 26 L N -1.994 119.190 121.223 -0.065 0.000 2.500 26 L HA 0.293 4.613 4.340 -0.035 0.000 0.219 26 L C -0.711 176.139 176.870 -0.033 0.000 1.057 26 L CA 0.628 55.444 54.840 -0.042 0.000 0.854 26 L CB 0.027 42.063 42.059 -0.038 0.000 1.078 26 L HN 0.081 8.261 8.230 -0.083 0.000 0.480 27 D N -1.916 118.464 120.400 -0.034 0.000 2.531 27 D HA 0.130 4.761 4.640 -0.015 0.000 0.244 27 D C -0.624 175.672 176.300 -0.005 0.000 1.090 27 D CA -1.723 52.268 54.000 -0.014 0.000 0.989 27 D CB 1.718 42.514 40.800 -0.007 0.000 1.433 27 D HN -0.670 7.671 8.370 -0.048 0.000 0.492 28 K N -1.135 119.271 120.400 0.010 0.000 2.968 28 K HA -0.075 4.238 4.320 -0.012 0.000 0.249 28 K C -0.656 175.966 176.600 0.037 0.000 1.062 28 K CA -0.235 56.056 56.287 0.007 0.000 1.215 28 K CB -1.799 30.702 32.500 0.002 0.000 1.097 28 K HN 0.303 8.559 8.250 0.010 0.000 0.462 29 H N -0.156 118.873 119.070 -0.069 0.000 2.475 29 H HA 0.149 4.667 4.556 -0.063 0.000 0.276 29 H C 0.523 175.809 175.328 -0.070 0.000 1.126 29 H CA -0.661 55.347 56.048 -0.067 0.000 1.023 29 H CB 0.315 30.039 29.762 -0.063 0.000 1.669 29 H HN -0.486 7.880 8.280 0.074 -0.042 0.573 30 L N -1.284 119.865 121.223 -0.124 0.000 2.056 30 L HA -0.219 3.942 4.340 -0.298 0.000 0.207 30 L C 1.344 178.212 176.870 -0.004 0.000 1.078 30 L CA 1.520 56.262 54.840 -0.163 0.000 0.749 30 L CB -0.263 41.711 42.059 -0.142 0.000 0.901 30 L HN -0.075 8.035 8.230 -0.079 0.072 0.433 31 G N -1.312 107.449 108.800 -0.066 0.000 2.723 31 G HA2 -0.414 3.509 3.960 -0.061 0.000 0.356 31 G HA3 -0.414 3.458 3.960 -0.147 0.000 0.356 31 G C -0.418 174.508 174.900 0.042 0.000 1.164 31 G CA 1.495 46.561 45.100 -0.057 0.000 0.939 31 G HN 0.019 8.251 8.290 -0.097 0.000 0.570 32 I N 1.803 122.389 120.570 0.027 0.000 2.619 32 I HA 0.339 4.414 4.170 -0.159 0.000 0.292 32 I C -2.331 173.770 176.117 -0.026 0.000 1.100 32 I CA -3.572 57.649 61.300 -0.130 0.000 1.043 32 I CB 3.409 41.079 38.000 -0.550 0.000 1.239 32 I HN -0.063 8.159 8.210 0.019 0.000 0.420 33 P HA 0.073 4.781 4.420 0.278 -0.122 0.272 33 P C -1.432 175.834 177.300 -0.057 0.000 1.240 33 P CA -0.940 62.046 63.100 -0.190 0.000 0.791 33 P CB 0.562 31.795 31.700 -0.777 0.000 0.978 34 C N -0.944 118.382 119.300 0.043 0.000 2.657 34 C HA -0.121 4.543 4.460 0.082 -0.155 0.404 34 C C 1.798 176.752 174.990 -0.059 0.000 1.291 34 C CA -0.081 58.962 59.018 0.043 0.000 2.218 34 C CB 1.437 29.232 27.740 0.092 0.000 2.687 34 C HN -0.131 8.161 8.230 0.104 0.000 0.634 35 N N 4.078 122.684 118.700 -0.157 0.000 2.356 35 N HA 0.048 4.676 4.740 -0.187 0.000 0.178 35 N C 0.599 176.028 175.510 -0.136 0.000 1.075 35 N CA 1.962 54.844 53.050 -0.280 0.000 0.889 35 N CB 0.544 38.529 38.487 -0.837 0.000 0.999 35 N HN 0.596 8.884 8.380 -0.154 0.000 0.464 36 N N -0.288 118.387 118.700 -0.042 0.000 2.426 36 N HA 0.016 4.795 4.740 0.065 0.000 0.205 36 N C 0.784 176.320 175.510 0.042 0.000 1.040 36 N CA 2.137 55.215 53.050 0.047 0.000 0.990 36 N CB 1.345 39.894 38.487 0.103 0.000 1.215 36 N HN -0.664 7.655 8.380 -0.037 0.038 0.491 37 C N -1.413 117.919 119.300 0.052 0.000 2.468 37 C HA 0.141 4.630 4.460 0.048 0.000 0.277 37 C C -0.087 174.932 174.990 0.048 0.000 1.400 37 C CA -0.128 58.922 59.018 0.053 0.000 1.770 37 C CB 0.336 28.116 27.740 0.066 0.000 1.905 37 C HN -0.386 7.883 8.230 0.064 0.000 0.519 38 K N -3.118 117.306 120.400 0.039 0.000 3.218 38 K HA -0.447 4.066 4.320 -0.004 -0.196 0.276 38 K C -1.254 175.396 176.600 0.082 0.000 1.173 38 K CA 0.447 56.750 56.287 0.028 0.000 0.812 38 K CB -3.009 29.498 32.500 0.011 0.000 1.275 38 K HN -0.081 8.160 8.250 0.035 0.030 0.504 39 Q N -0.876 118.994 119.800 0.117 0.000 2.286 39 Q HA -0.182 4.241 4.340 0.138 0.000 0.267 39 Q C -1.824 174.347 176.000 0.285 0.000 1.028 39 Q CA 0.622 56.521 55.803 0.160 0.000 0.901 39 Q CB 0.360 29.181 28.738 0.138 0.000 1.183 39 Q HN -0.704 7.628 8.270 0.104 0.000 0.392 40 F N 6.876 126.842 119.950 0.026 0.000 2.588 40 F HA 0.340 4.954 4.527 0.022 -0.074 0.318 40 F C -2.571 173.241 175.800 0.020 0.000 1.155 40 F CA -3.779 54.232 58.000 0.018 0.000 0.967 40 F CB 3.434 42.436 39.000 0.003 0.000 1.236 40 F HN 0.017 8.459 8.300 0.237 0.000 0.455 41 P HA 0.094 3.768 4.420 -1.242 0.000 0.273 41 P C -1.668 175.609 177.300 -0.039 0.000 1.250 41 P CA -1.005 61.789 63.100 -0.511 0.000 0.793 41 P CB 1.126 32.566 31.700 -0.433 0.000 1.011 42 I N 0.260 120.871 120.570 0.069 0.000 2.243 42 I HA -0.024 4.246 4.170 0.168 0.000 0.289 42 I C 0.087 176.314 176.117 0.183 0.000 1.140 42 I CA -0.464 60.939 61.300 0.171 0.000 1.289 42 I CB -1.868 36.267 38.000 0.225 0.000 1.498 42 I HN 0.301 8.515 8.210 0.006 0.000 0.561 43 E N 4.736 125.004 120.200 0.113 0.000 2.108 43 E HA -0.336 4.052 4.350 0.064 0.000 0.203 43 E C 0.635 177.287 176.600 0.087 0.000 1.022 43 E CA 2.505 58.952 56.400 0.078 0.000 0.823 43 E CB 0.020 29.742 29.700 0.037 0.000 0.744 43 E HN -0.464 7.908 8.360 0.081 0.036 0.456 44 G N -2.646 106.230 108.800 0.128 0.000 2.631 44 G HA2 -0.127 3.884 3.960 0.086 0.000 0.271 44 G HA3 -0.127 3.932 3.960 0.167 0.000 0.271 44 G C -0.287 174.745 174.900 0.220 0.000 1.302 44 G CA -1.151 44.036 45.100 0.144 0.000 1.002 44 G HN -0.164 8.202 8.290 0.132 0.003 0.519 45 K N -1.609 118.920 120.400 0.214 0.000 2.274 45 K HA -0.162 4.258 4.320 0.167 0.000 0.255 45 K C -0.705 176.006 176.600 0.185 0.000 1.005 45 K CA 1.043 57.424 56.287 0.157 0.000 0.864 45 K CB 0.585 33.072 32.500 -0.022 0.000 1.013 45 K HN 0.191 8.561 8.250 0.200 0.000 0.519 46 C N -0.900 118.376 119.300 -0.040 0.000 2.322 46 C HA 0.380 4.982 4.460 0.237 0.000 0.324 46 C C -1.087 173.901 174.990 -0.003 0.000 1.249 46 C CA -0.560 58.491 59.018 0.055 0.000 1.453 46 C CB 0.420 28.140 27.740 -0.035 0.000 2.145 46 C HN 0.447 8.586 8.230 -0.152 0.000 0.466 47 Y N 4.231 124.725 120.300 0.324 0.000 2.509 47 Y HA 0.643 5.659 4.550 0.450 -0.196 0.341 47 Y C -0.839 175.243 175.900 0.305 0.000 1.038 47 Y CA -2.091 56.247 58.100 0.398 0.000 1.089 47 Y CB 3.637 42.372 38.460 0.459 0.000 1.241 47 Y HN 0.574 9.230 8.280 0.628 0.000 0.468 48 K N -2.075 118.413 120.400 0.148 0.000 2.527 48 K HA 0.479 4.674 4.320 -0.383 -0.105 0.260 48 K C -2.269 173.656 176.600 -1.125 0.000 0.937 48 K CA -1.757 54.271 56.287 -0.433 0.000 0.826 48 K CB 4.132 36.385 32.500 -0.413 0.000 1.359 48 K HN 0.037 8.426 8.250 0.231 0.000 0.434 49 C N 4.439 122.925 119.300 -1.357 0.000 2.394 49 C HA 0.247 3.668 4.460 -1.731 0.000 0.362 49 C C 0.818 175.461 174.990 -0.580 0.000 1.268 49 C CA -0.609 57.639 59.018 -1.285 0.000 1.828 49 C CB -0.230 26.980 27.740 -0.883 0.000 2.442 49 C HN 0.297 7.959 8.230 -0.946 0.000 0.549 50 T N 6.242 120.565 114.554 -0.385 0.000 3.272 50 T HA 0.084 4.244 4.350 -0.316 0.000 0.250 50 T C -0.071 174.504 174.700 -0.208 0.000 1.082 50 T CA 0.568 62.503 62.100 -0.274 0.000 0.968 50 T CB -0.513 68.231 68.868 -0.207 0.000 1.015 50 T HN 0.537 8.588 8.240 -0.317 0.000 0.563 51 E N -1.297 118.773 120.200 -0.217 0.000 2.441 51 E HA 0.106 4.328 4.350 -0.213 0.000 0.212 51 E C -0.351 176.137 176.600 -0.186 0.000 0.840 51 E CA 0.334 56.584 56.400 -0.251 0.000 1.143 51 E CB 1.871 31.265 29.700 -0.510 0.000 1.153 51 E HN -0.110 8.008 8.360 -0.228 0.106 0.539 52 C N -0.491 118.731 119.300 -0.131 0.000 2.464 52 C HA 0.222 4.663 4.460 -0.031 0.000 0.398 52 C C -0.611 174.339 174.990 -0.067 0.000 1.451 52 C CA -0.760 58.223 59.018 -0.059 0.000 1.986 52 C CB 1.080 28.794 27.740 -0.045 0.000 2.004 52 C HN -0.432 7.700 8.230 -0.164 0.000 0.530 53 I N 1.619 122.188 120.570 -0.001 0.000 2.406 53 I HA 0.110 4.255 4.170 -0.042 0.000 0.290 53 I C -0.281 175.865 176.117 0.049 0.000 0.999 53 I CA -1.134 60.166 61.300 0.001 0.000 1.124 53 I CB 0.506 38.513 38.000 0.012 0.000 1.289 53 I HN -0.031 8.203 8.210 0.040 0.000 0.441 54 E N 2.180 122.392 120.200 0.021 0.000 2.228 54 E HA -0.435 4.018 4.350 0.172 0.000 0.213 54 E C -1.884 174.781 176.600 0.108 0.000 1.282 54 E CA 0.890 57.349 56.400 0.099 0.000 0.707 54 E CB -1.275 28.484 29.700 0.099 0.000 1.150 54 E HN 0.359 8.707 8.360 -0.020 0.000 0.362 55 Y N -0.682 119.452 120.300 -0.277 0.000 2.350 55 Y HA 0.042 4.719 4.550 -0.011 -0.134 0.338 55 Y C -2.119 173.409 175.900 -0.620 0.000 0.961 55 Y CA -0.448 57.501 58.100 -0.253 0.000 1.100 55 Y CB 2.864 41.198 38.460 -0.210 0.000 1.179 55 Y HN -0.460 7.667 8.280 -0.255 0.000 0.454 56 H N 5.150 124.074 119.070 -0.243 0.000 2.894 56 H HA 0.445 5.124 4.556 0.028 -0.105 0.367 56 H C -1.976 173.355 175.328 0.005 0.000 1.144 56 H CA -0.823 55.198 56.048 -0.044 0.000 1.180 56 H CB 3.369 33.128 29.762 -0.005 0.000 1.758 56 H HN 0.244 8.549 8.280 -0.405 -0.269 0.541 57 L N -0.920 120.534 121.223 0.384 0.000 2.256 57 L HA 0.654 5.133 4.340 0.231 0.000 0.261 57 L C -1.235 175.894 176.870 0.431 0.000 1.022 57 L CA -2.036 53.036 54.840 0.386 0.000 0.828 57 L CB 5.099 47.471 42.059 0.522 0.000 1.374 57 L HN 0.582 8.969 8.230 0.480 0.131 0.436 58 C N -4.514 114.989 119.300 0.337 0.000 2.667 58 C HA 0.682 5.560 4.460 0.469 -0.137 0.323 58 C C 0.680 175.839 174.990 0.281 0.000 1.214 58 C CA -2.795 56.435 59.018 0.353 0.000 1.721 58 C CB 3.264 31.150 27.740 0.244 0.000 2.275 58 C HN 0.467 8.853 8.230 0.260 0.000 0.491 59 Q N 2.625 122.644 119.800 0.365 0.000 2.197 59 Q HA -0.515 3.903 4.340 0.130 0.000 0.211 59 Q C 1.103 177.188 176.000 0.142 0.000 0.993 59 Q CA 3.792 59.746 55.803 0.252 0.000 0.883 59 Q CB -0.212 28.688 28.738 0.270 0.000 0.916 59 Q HN 0.424 8.951 8.270 0.427 0.000 0.418 60 E N -0.929 119.357 120.200 0.143 0.000 2.001 60 E HA -0.267 4.144 4.350 0.103 0.000 0.195 60 E C 2.507 179.164 176.600 0.096 0.000 1.002 60 E CA 2.730 59.196 56.400 0.110 0.000 0.819 60 E CB -0.160 29.600 29.700 0.100 0.000 0.769 60 E HN -0.052 8.392 8.360 0.165 0.016 0.454 61 C N 0.164 119.522 119.300 0.098 0.000 2.403 61 C HA -0.241 4.252 4.460 0.056 0.000 0.279 61 C C 2.697 177.694 174.990 0.013 0.000 1.269 61 C CA 3.535 62.595 59.018 0.070 0.000 1.774 61 C CB -1.603 26.197 27.740 0.100 0.000 1.993 61 C HN -0.543 7.758 8.230 0.117 0.000 0.496 62 F N 0.362 120.196 119.950 -0.194 0.000 2.234 62 F HA -0.348 3.910 4.527 -0.448 0.000 0.299 62 F C 1.519 177.179 175.800 -0.235 0.000 1.087 62 F CA 3.376 61.123 58.000 -0.421 0.000 1.340 62 F CB 0.131 38.590 39.000 -0.902 0.000 1.031 62 F HN 0.673 8.929 8.300 0.105 0.107 0.500 63 D N -0.390 120.086 120.400 0.127 0.000 2.265 63 D HA -0.255 4.616 4.640 0.386 0.000 0.208 63 D C 1.317 177.748 176.300 0.219 0.000 0.977 63 D CA 2.669 56.805 54.000 0.226 0.000 0.871 63 D CB -0.200 40.687 40.800 0.146 0.000 0.925 63 D HN -0.203 8.111 8.370 0.127 0.132 0.485 64 S N -3.328 112.427 115.700 0.092 0.000 2.496 64 S HA -0.144 4.354 4.470 0.046 0.000 0.224 64 S C -0.004 174.641 174.600 0.075 0.000 0.996 64 S CA 0.384 58.615 58.200 0.051 0.000 0.927 64 S CB 1.019 64.221 63.200 0.003 0.000 0.774 64 S HN -0.780 7.386 8.310 0.030 0.162 0.524 65 Y N -1.671 118.421 120.300 -0.347 0.000 3.305 65 Y HA -0.332 3.767 4.550 -0.751 0.000 0.212 65 Y C -0.539 175.158 175.900 -0.339 0.000 1.248 65 Y CA 0.442 58.265 58.100 -0.462 0.000 1.359 65 Y CB -3.112 35.143 38.460 -0.341 0.000 1.407 65 Y HN 0.115 8.117 8.280 -0.146 0.190 0.572 66 C N -0.657 118.526 119.300 -0.194 0.000 2.543 66 C HA -0.353 4.033 4.460 -0.122 0.000 0.281 66 C C 1.561 176.418 174.990 -0.222 0.000 1.276 66 C CA 2.332 61.259 59.018 -0.152 0.000 1.700 66 C CB 0.069 27.758 27.740 -0.085 0.000 2.093 66 C HN 0.052 8.141 8.230 -0.218 0.010 0.488 67 H N 0.565 119.420 119.070 -0.358 0.000 2.547 67 H HA -0.180 4.175 4.556 -0.334 0.000 0.272 67 H C 1.432 176.363 175.328 -0.662 0.000 0.989 67 H CA 1.209 56.992 56.048 -0.442 0.000 1.214 67 H CB 0.119 29.689 29.762 -0.320 0.000 1.389 67 H HN 0.302 8.475 8.280 -0.178 0.000 0.577 68 L N -2.971 117.889 121.223 -0.605 0.000 2.283 68 L HA -0.332 3.537 4.340 -0.784 0.000 0.217 68 L C 0.971 177.714 176.870 -0.212 0.000 1.104 68 L CA 2.272 56.767 54.840 -0.574 0.000 0.772 68 L CB -1.510 40.207 42.059 -0.570 0.000 0.899 68 L HN 0.258 8.075 8.230 -0.596 0.055 0.439 69 S N -2.608 112.982 115.700 -0.183 0.000 2.407 69 S HA -0.264 4.174 4.470 -0.054 0.000 0.235 69 S C 0.203 174.851 174.600 0.080 0.000 1.036 69 S CA 2.187 60.329 58.200 -0.097 0.000 1.013 69 S CB 0.210 63.275 63.200 -0.225 0.000 0.820 69 S HN -0.534 7.563 8.310 -0.254 0.061 0.476 70 H N -1.346 117.788 119.070 0.107 0.000 2.523 70 H HA 0.189 4.927 4.556 0.134 -0.101 0.345 70 H C -0.189 175.320 175.328 0.302 0.000 1.261 70 H CA -1.588 54.594 56.048 0.224 0.000 1.343 70 H CB 2.256 32.241 29.762 0.371 0.000 1.650 70 H HN -0.064 8.162 8.280 0.132 0.133 0.591 71 T N 4.478 119.252 114.554 0.367 0.000 2.775 71 T HA -0.036 4.484 4.350 0.283 0.000 0.287 71 T C -1.151 173.768 174.700 0.365 0.000 0.909 71 T CA 1.905 64.174 62.100 0.283 0.000 1.081 71 T CB -0.435 68.501 68.868 0.114 0.000 0.891 71 T HN -0.049 8.561 8.240 0.243 -0.223 0.544 72 F N 7.936 127.985 119.950 0.164 0.000 2.457 72 F HA 0.889 5.675 4.527 0.119 -0.188 0.330 72 F C -0.310 175.630 175.800 0.233 0.000 1.069 72 F CA -2.038 56.089 58.000 0.212 0.000 1.009 72 F CB 3.945 43.177 39.000 0.386 0.000 1.276 72 F HN -0.294 8.352 8.300 0.576 0.000 0.492 73 T N -1.131 113.628 114.554 0.341 0.000 3.032 73 T HA 0.444 5.123 4.350 0.370 -0.107 0.312 73 T C -1.378 173.587 174.700 0.442 0.000 1.078 73 T CA -1.281 61.001 62.100 0.303 0.000 1.028 73 T CB 2.143 71.042 68.868 0.051 0.000 1.091 73 T HN 0.147 8.539 8.240 0.254 0.000 0.457 74 F N 2.386 122.448 119.950 0.186 0.000 2.432 74 F HA 0.906 5.521 4.527 -0.218 -0.218 0.329 74 F C -1.822 173.941 175.800 -0.062 0.000 1.076 74 F CA -2.986 54.921 58.000 -0.156 0.000 1.018 74 F CB 2.713 41.349 39.000 -0.608 0.000 1.201 74 F HN -0.231 8.318 8.300 0.414 0.000 0.489 75 R N 0.752 121.001 120.500 -0.417 0.000 2.705 75 R HA 0.160 4.029 4.340 -0.784 0.000 0.246 75 R C -0.319 175.772 176.300 -0.349 0.000 1.142 75 R CA -1.463 54.224 56.100 -0.690 0.000 1.114 75 R CB 2.609 32.270 30.300 -1.064 0.000 1.256 75 R HN -0.167 7.929 8.270 -0.289 0.000 0.536 76 E N -1.252 118.759 120.200 -0.315 0.000 2.410 76 E HA 0.223 4.567 4.350 -0.011 0.000 0.269 76 E C -1.388 175.153 176.600 -0.099 0.000 0.937 76 E CA -1.237 55.091 56.400 -0.120 0.000 0.793 76 E CB 3.177 32.815 29.700 -0.103 0.000 1.314 76 E HN 0.091 8.195 8.360 -0.427 0.000 0.447 77 K N -0.570 119.802 120.400 -0.048 0.000 2.457 77 K HA -0.221 4.088 4.320 -0.018 0.000 0.269 77 K C 0.510 177.078 176.600 -0.053 0.000 0.969 77 K CA 0.329 56.591 56.287 -0.040 0.000 0.921 77 K CB 0.307 32.782 32.500 -0.043 0.000 0.940 77 K HN 0.164 8.397 8.250 -0.029 0.000 0.517 78 R N 1.278 121.756 120.500 -0.036 0.000 2.655 78 R HA -0.278 4.028 4.340 -0.056 0.000 0.266 78 R C -0.168 176.102 176.300 -0.049 0.000 0.981 78 R CA 1.476 57.551 56.100 -0.042 0.000 1.098 78 R CB -0.155 30.131 30.300 -0.023 0.000 0.928 78 R HN 0.278 8.537 8.270 -0.018 0.000 0.425 79 N N -3.512 115.157 118.700 -0.052 0.000 2.758 79 N HA -0.437 4.278 4.740 -0.042 0.000 0.248 79 N C -1.658 173.816 175.510 -0.060 0.000 1.076 79 N CA 1.282 54.305 53.050 -0.045 0.000 0.696 79 N CB -1.094 37.376 38.487 -0.028 0.000 0.979 79 N HN 0.464 8.812 8.380 -0.054 0.000 0.550 80 Q N -3.580 116.164 119.800 -0.093 0.000 2.590 80 Q HA 0.154 4.441 4.340 -0.087 0.000 0.295 80 Q C -1.520 174.379 176.000 -0.170 0.000 0.973 80 Q CA -0.986 54.746 55.803 -0.118 0.000 0.768 80 Q CB 3.637 32.298 28.738 -0.129 0.000 1.479 80 Q HN 0.024 8.231 8.270 -0.105 0.000 0.419 81 K N -0.166 120.130 120.400 -0.173 0.000 2.395 81 K HA 0.296 4.469 4.320 -0.245 0.000 0.247 81 K C -0.300 176.159 176.600 -0.235 0.000 0.973 81 K CA -1.274 54.905 56.287 -0.179 0.000 0.828 81 K CB 1.334 33.806 32.500 -0.046 0.000 1.272 81 K HN 0.306 8.468 8.250 -0.146 0.000 0.439 82 W N -0.317 120.869 121.300 -0.191 0.000 2.325 82 W HA -0.245 4.325 4.660 -0.357 -0.124 0.351 82 W C 0.499 176.807 176.519 -0.352 0.000 1.279 82 W CA 0.966 58.145 57.345 -0.278 0.000 1.395 82 W CB 0.344 29.695 29.460 -0.181 0.000 1.250 82 W HN 0.140 8.268 8.180 -0.087 0.000 0.629 83 R N -1.423 118.938 120.500 -0.232 0.000 2.651 83 R HA 0.327 4.596 4.340 -0.118 0.000 0.278 83 R C -1.442 174.836 176.300 -0.036 0.000 1.010 83 R CA -1.269 54.660 56.100 -0.285 0.000 0.896 83 R CB 4.096 33.962 30.300 -0.723 0.000 1.211 83 R HN 0.101 8.261 8.270 -0.184 0.000 0.456 84 S N 2.273 118.024 115.700 0.085 0.000 2.448 84 S HA -0.007 4.566 4.470 0.171 0.000 0.279 84 S C 0.314 175.080 174.600 0.278 0.000 1.195 84 S CA 0.188 58.489 58.200 0.167 0.000 1.051 84 S CB 0.109 63.380 63.200 0.118 0.000 0.948 84 S HN 0.124 8.469 8.310 0.059 0.000 0.493 85 L N 6.074 127.515 121.223 0.362 0.000 2.473 85 L HA -0.080 4.523 4.340 0.440 0.000 0.268 85 L C -0.150 176.888 176.870 0.280 0.000 1.215 85 L CA 0.582 55.659 54.840 0.394 0.000 0.823 85 L CB 0.651 42.996 42.059 0.477 0.000 1.099 85 L HN -0.195 8.250 8.230 0.359 0.000 0.483 86 E N 0.576 120.927 120.200 0.252 0.000 2.349 86 E HA 0.033 4.485 4.350 0.170 0.000 0.262 86 E C 0.556 177.271 176.600 0.192 0.000 1.088 86 E CA -0.292 56.224 56.400 0.194 0.000 0.899 86 E CB 0.625 30.424 29.700 0.166 0.000 1.044 86 E HN 0.129 8.649 8.360 0.266 0.000 0.420 87 K N 2.884 123.372 120.400 0.147 0.000 3.233 87 K HA -0.087 4.317 4.320 0.140 0.000 0.283 87 K C -0.317 176.360 176.600 0.128 0.000 1.209 87 K CA -0.033 56.332 56.287 0.129 0.000 1.197 87 K CB -1.311 31.245 32.500 0.094 0.000 1.431 87 K HN 0.375 8.702 8.250 0.127 0.000 0.326 88 R N 1.044 121.654 120.500 0.184 0.000 2.609 88 R HA -0.133 4.266 4.340 0.098 0.000 0.271 88 R C -1.119 175.264 176.300 0.137 0.000 1.403 88 R CA -0.110 56.092 56.100 0.169 0.000 1.138 88 R CB -0.882 29.572 30.300 0.257 0.000 1.142 88 R HN -0.156 8.145 8.270 0.228 0.105 0.559 89 A N 4.328 127.179 122.820 0.052 0.000 2.536 89 A HA 0.318 4.641 4.320 0.005 0.000 0.329 89 A C -1.127 176.430 177.584 -0.044 0.000 1.321 89 A CA -0.875 51.167 52.037 0.009 0.000 0.804 89 A CB 0.504 19.523 19.000 0.031 0.000 1.126 89 A HN -0.048 8.130 8.150 0.047 0.000 0.480 90 D N 2.538 122.873 120.400 -0.109 0.000 2.106 90 D HA -0.197 4.400 4.640 -0.070 0.000 0.203 90 D C -0.271 175.983 176.300 -0.078 0.000 0.977 90 D CA 1.155 55.095 54.000 -0.100 0.000 0.844 90 D CB 0.466 41.180 40.800 -0.144 0.000 1.002 90 D HN 0.379 8.640 8.370 -0.182 0.000 0.461 91 E N 0.040 120.184 120.200 -0.092 0.000 2.786 91 E HA -0.193 4.118 4.350 -0.066 0.000 0.229 91 E C -0.471 176.101 176.600 -0.047 0.000 1.181 91 E CA 1.191 57.550 56.400 -0.068 0.000 0.945 91 E CB -0.614 29.044 29.700 -0.070 0.000 1.004 91 E HN 0.086 8.369 8.360 -0.127 0.000 0.515 92 V N 2.500 122.390 119.914 -0.040 0.000 3.539 92 V HA 0.018 4.122 4.120 -0.026 0.000 0.262 92 V C 0.746 176.824 176.094 -0.026 0.000 1.381 92 V CA 0.553 62.836 62.300 -0.029 0.000 1.060 92 V CB 0.479 32.288 31.823 -0.023 0.000 0.842 92 V HN -0.067 8.098 8.190 -0.043 0.000 0.445 93 S N 2.427 118.110 115.700 -0.028 0.000 2.351 93 S HA -0.162 4.295 4.470 -0.021 0.000 0.220 93 S C 0.334 174.920 174.600 -0.023 0.000 1.035 93 S CA 1.544 59.730 58.200 -0.024 0.000 1.031 93 S CB 0.061 63.245 63.200 -0.026 0.000 0.928 93 S HN 0.014 8.304 8.310 -0.033 0.000 0.433 94 G N 1.754 110.538 108.800 -0.027 0.000 2.460 94 G HA2 -0.098 3.845 3.960 -0.029 0.000 0.259 94 G HA3 -0.098 3.848 3.960 -0.024 0.000 0.259 94 G C -1.038 173.849 174.900 -0.022 0.000 0.959 94 G CA -0.441 44.643 45.100 -0.026 0.000 1.330 94 G HN -0.171 8.101 8.290 -0.030 0.000 0.451 95 P HA 0.024 4.434 4.420 -0.018 0.000 0.239 95 P C -0.258 177.031 177.300 -0.018 0.000 1.184 95 P CA -0.214 62.874 63.100 -0.019 0.000 0.760 95 P CB 0.322 32.010 31.700 -0.020 0.000 0.884 96 S N -0.911 114.777 115.700 -0.019 0.000 2.414 96 S HA -0.253 4.206 4.470 -0.019 0.000 0.241 96 S C 0.632 175.222 174.600 -0.015 0.000 1.079 96 S CA 2.449 60.638 58.200 -0.018 0.000 1.087 96 S CB 0.067 63.256 63.200 -0.019 0.000 0.927 96 S HN 0.140 8.319 8.310 -0.021 0.118 0.456 97 S N -1.060 114.631 115.700 -0.014 0.000 3.526 97 S HA 0.091 4.554 4.470 -0.012 0.000 0.222 97 S C -0.427 174.166 174.600 -0.012 0.000 1.001 97 S CA -0.034 58.158 58.200 -0.012 0.000 0.831 97 S CB 1.588 64.782 63.200 -0.011 0.000 0.941 97 S HN -0.508 7.782 8.310 -0.015 0.011 0.585 98 G N 0.000 108.793 108.800 -0.012 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 98 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 98 G HN 0.000 8.283 8.290 -0.012 0.000 0.925