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 3ag4_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -1.778 113.922 115.700 -0.000 0.000 3.070 2 S HA 0.891 5.361 4.470 0.000 0.000 0.320 2 S C 0.221 174.821 174.600 -0.000 0.000 1.215 2 S CA 0.344 58.544 58.200 -0.000 0.000 0.956 2 S CB 0.833 64.033 63.200 -0.000 0.000 1.337 2 S HN 2.352 nan 8.310 nan 0.000 0.639 3 G N -1.318 107.482 108.800 -0.000 0.000 2.369 3 G HA2 0.503 4.463 3.960 0.000 0.000 0.295 3 G HA3 0.503 4.463 3.960 0.000 0.000 0.295 3 G C -0.214 174.686 174.900 -0.001 0.000 1.298 3 G CA 0.048 45.148 45.100 -0.001 0.000 0.940 3 G HN 1.581 nan 8.290 nan 0.000 0.536 4 G N -2.429 106.371 108.800 -0.001 0.000 3.286 4 G HA2 0.773 4.733 3.960 0.000 0.000 0.166 4 G HA3 0.773 4.733 3.960 0.000 0.000 0.166 4 G C 1.127 176.027 174.900 -0.001 0.000 1.155 4 G CA 1.004 46.104 45.100 -0.001 0.000 0.871 4 G HN 2.548 nan 8.290 nan 0.000 0.637 5 G N -2.327 106.473 108.800 -0.001 0.000 2.179 5 G HA2 -0.069 3.891 3.960 0.000 0.000 0.220 5 G HA3 -0.069 3.891 3.960 0.000 0.000 0.220 5 G C -0.114 174.785 174.900 -0.001 0.000 0.990 5 G CA 0.280 45.379 45.100 -0.001 0.000 0.646 5 G HN 1.292 nan 8.290 nan 0.000 0.517 6 V N 3.086 122.999 119.914 -0.001 0.000 2.384 6 V HA 0.568 4.688 4.120 0.000 0.000 0.287 6 V C -1.184 174.909 176.094 -0.002 0.000 1.020 6 V CA -1.425 60.874 62.300 -0.002 0.000 0.850 6 V CB 1.584 33.406 31.823 -0.002 0.000 0.987 6 V HN 0.277 nan 8.190 nan 0.000 0.436 7 P HA 0.279 nan 4.420 nan 0.000 0.270 7 P C -0.146 177.153 177.300 -0.002 0.000 1.223 7 P CA -0.072 63.026 63.100 -0.002 0.000 0.785 7 P CB 0.503 32.201 31.700 -0.003 0.000 0.923 8 T N -2.674 111.879 114.554 -0.002 0.000 2.936 8 T HA 0.233 4.583 4.350 0.000 0.000 0.282 8 T C 0.809 175.508 174.700 -0.002 0.000 1.003 8 T CA -0.623 61.476 62.100 -0.001 0.000 1.005 8 T CB 0.897 69.765 68.868 -0.001 0.000 1.097 8 T HN 0.166 nan 8.240 nan 0.000 0.532 9 D N 0.215 120.614 120.400 -0.002 0.000 2.123 9 D HA -0.115 4.526 4.640 0.000 0.000 0.196 9 D C 1.847 178.146 176.300 -0.001 0.000 0.992 9 D CA 1.534 55.532 54.000 -0.002 0.000 0.833 9 D CB -0.284 40.514 40.800 -0.002 0.000 0.954 9 D HN 0.823 nan 8.370 nan 0.000 0.455 10 E N 1.406 121.606 120.200 0.000 0.000 2.070 10 E HA -0.222 4.128 4.350 0.000 0.000 0.197 10 E C 1.770 178.370 176.600 -0.000 0.000 1.004 10 E CA 1.570 57.971 56.400 0.001 0.000 0.805 10 E CB -0.170 29.531 29.700 0.001 0.000 0.744 10 E HN 0.352 nan 8.360 nan 0.000 0.451 11 E N -0.576 119.624 120.200 -0.001 0.000 2.072 11 E HA -0.188 4.162 4.350 0.000 0.000 0.191 11 E C 1.967 178.566 176.600 -0.002 0.000 0.985 11 E CA 1.386 57.785 56.400 -0.001 0.000 0.801 11 E CB -0.030 29.669 29.700 -0.002 0.000 0.750 11 E HN 0.355 nan 8.360 nan 0.000 0.452 12 Q N -0.402 119.396 119.800 -0.003 0.000 2.211 12 Q HA 0.246 4.586 4.340 0.000 0.000 0.242 12 Q C -0.167 175.830 176.000 -0.006 0.000 0.825 12 Q CA -0.056 55.745 55.803 -0.004 0.000 0.951 12 Q CB 0.788 29.524 28.738 -0.004 0.000 1.130 12 Q HN 0.130 nan 8.270 nan 0.000 0.496 13 A N 0.578 123.394 122.820 -0.006 0.000 2.483 13 A HA 0.383 4.703 4.320 0.000 0.000 0.238 13 A C 0.142 177.721 177.584 -0.009 0.000 1.070 13 A CA 0.728 52.759 52.037 -0.009 0.000 0.770 13 A CB 0.651 19.646 19.000 -0.008 0.000 1.008 13 A HN 0.266 nan 8.150 nan 0.000 0.497 14 T N -0.034 114.511 114.554 -0.014 0.000 2.778 14 T HA 0.654 5.004 4.350 0.000 0.000 0.293 14 T C 0.666 175.353 174.700 -0.022 0.000 1.144 14 T CA 1.158 63.250 62.100 -0.013 0.000 1.010 14 T CB 0.667 69.528 68.868 -0.011 0.000 1.325 14 T HN 2.638 nan 8.240 nan 0.000 0.515 15 G N 1.113 109.900 108.800 -0.021 0.000 2.581 15 G HA2 -0.244 3.716 3.960 0.000 0.000 0.291 15 G HA3 -0.244 3.716 3.960 0.000 0.000 0.291 15 G C 0.810 175.677 174.900 -0.056 0.000 1.277 15 G CA 0.562 45.643 45.100 -0.033 0.000 0.959 15 G HN 1.196 nan 8.290 nan 0.000 0.554 16 L N 0.837 121.998 121.223 -0.102 0.000 2.141 16 L HA 0.129 4.469 4.340 0.000 0.000 0.209 16 L C 2.637 179.414 176.870 -0.155 0.000 1.094 16 L CA 2.914 57.640 54.840 -0.191 0.000 0.763 16 L CB -0.656 41.235 42.059 -0.280 0.000 0.908 16 L HN 0.809 nan 8.230 nan 0.000 0.437 17 E N -0.483 119.658 120.200 -0.099 0.000 2.085 17 E HA -0.317 4.033 4.350 0.000 0.000 0.194 17 E C 2.402 178.979 176.600 -0.038 0.000 0.994 17 E CA 1.407 57.768 56.400 -0.065 0.000 0.801 17 E CB -0.127 29.546 29.700 -0.045 0.000 0.743 17 E HN 0.478 nan 8.360 nan 0.000 0.453 18 R N 0.343 120.826 120.500 -0.029 0.000 2.075 18 R HA -0.141 4.199 4.340 0.000 0.000 0.232 18 R C 2.190 178.497 176.300 0.011 0.000 1.126 18 R CA 1.674 57.770 56.100 -0.006 0.000 0.963 18 R CB -0.014 30.284 30.300 -0.003 0.000 0.858 18 R HN 0.241 nan 8.270 nan 0.000 0.435 19 E N -0.301 119.906 120.200 0.012 0.000 2.058 19 E HA -0.196 4.154 4.350 0.000 0.000 0.194 19 E C 1.988 178.650 176.600 0.104 0.000 0.997 19 E CA 1.710 58.152 56.400 0.070 0.000 0.801 19 E CB -0.033 29.730 29.700 0.105 0.000 0.746 19 E HN 0.170 nan 8.360 nan 0.000 0.450 20 V N 1.538 121.484 119.914 0.054 0.000 2.343 20 V HA -0.275 3.845 4.120 0.000 0.000 0.247 20 V C 2.374 178.505 176.094 0.062 0.000 1.051 20 V CA 1.772 64.127 62.300 0.091 0.000 1.036 20 V CB -0.397 31.439 31.823 0.021 0.000 0.654 20 V HN 0.342 nan 8.190 nan 0.000 0.451 21 M N -0.654 118.965 119.600 0.032 0.000 2.117 21 M HA -0.165 4.315 4.480 0.000 0.000 0.262 21 M C 2.093 178.413 176.300 0.032 0.000 1.065 21 M CA 1.968 57.283 55.300 0.026 0.000 1.114 21 M CB -0.129 32.478 32.600 0.013 0.000 1.361 21 M HN 0.270 nan 8.290 nan 0.000 0.408 22 L N -0.042 121.203 121.223 0.038 0.000 2.027 22 L HA -0.139 4.201 4.340 0.000 0.000 0.206 22 L C 2.803 179.699 176.870 0.044 0.000 1.074 22 L CA 1.189 56.051 54.840 0.037 0.000 0.745 22 L CB -1.137 40.942 42.059 0.033 0.000 0.898 22 L HN 0.385 nan 8.230 nan 0.000 0.433 23 A N 0.275 123.133 122.820 0.064 0.000 1.908 23 A HA -0.196 4.124 4.320 0.000 0.000 0.218 23 A C 2.542 180.156 177.584 0.049 0.000 1.181 23 A CA 1.829 53.904 52.037 0.063 0.000 0.627 23 A CB -0.723 18.328 19.000 0.086 0.000 0.818 23 A HN 0.410 nan 8.150 nan 0.000 0.445 24 A N -0.631 122.218 122.820 0.049 0.000 1.933 24 A HA -0.178 4.142 4.320 0.000 0.000 0.218 24 A C 2.240 179.840 177.584 0.028 0.000 1.175 24 A CA 1.711 53.771 52.037 0.038 0.000 0.628 24 A CB -0.466 18.556 19.000 0.036 0.000 0.814 24 A HN 0.539 nan 8.150 nan 0.000 0.444 25 R N -0.383 120.132 120.500 0.026 0.000 2.115 25 R HA -0.040 4.300 4.340 0.000 0.000 0.230 25 R C 1.278 177.590 176.300 0.019 0.000 1.111 25 R CA 1.424 57.536 56.100 0.020 0.000 0.976 25 R CB -0.115 30.196 30.300 0.019 0.000 0.870 25 R HN 0.421 nan 8.270 nan 0.000 0.445 26 K N -0.859 119.555 120.400 0.023 0.000 2.476 26 K HA 0.103 4.423 4.320 0.000 0.000 0.196 26 K C 0.554 177.167 176.600 0.021 0.000 1.025 26 K CA 0.509 56.809 56.287 0.022 0.000 1.138 26 K CB 0.644 33.160 32.500 0.027 0.000 0.860 26 K HN 0.394 nan 8.250 nan 0.000 0.515 27 G N 1.534 110.347 108.800 0.021 0.000 2.187 27 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 27 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 27 G C -0.194 174.718 174.900 0.020 0.000 1.000 27 G CA 0.385 45.496 45.100 0.019 0.000 0.718 27 G HN 0.392 nan 8.290 nan 0.000 0.519 28 Q N -0.824 118.990 119.800 0.024 0.000 2.193 28 Q HA 0.589 4.929 4.340 0.000 0.000 0.246 28 Q C -0.556 175.457 176.000 0.021 0.000 0.959 28 Q CA -0.590 55.224 55.803 0.018 0.000 0.904 28 Q CB 1.208 29.957 28.738 0.018 0.000 1.238 28 Q HN 0.121 nan 8.270 nan 0.000 0.469 29 D N 0.262 120.665 120.400 0.004 0.000 2.772 29 D HA 0.200 4.840 4.640 0.000 0.000 0.326 29 D C -1.901 174.374 176.300 -0.042 0.000 1.207 29 D CA -1.581 52.424 54.000 0.008 0.000 0.777 29 D CB 0.710 41.518 40.800 0.013 0.000 1.169 29 D HN 0.260 nan 8.370 nan 0.000 0.506 30 P HA -0.058 nan 4.420 nan 0.000 0.233 30 P C 0.384 177.370 177.300 -0.523 0.000 1.167 30 P CA 0.554 63.461 63.100 -0.321 0.000 0.770 30 P CB 0.060 31.500 31.700 -0.434 0.000 0.837 31 Y N -0.132 120.171 120.300 0.004 0.000 2.658 31 Y HA 0.253 4.803 4.550 0.000 0.000 0.276 31 Y C 0.652 176.551 175.900 -0.002 0.000 1.167 31 Y CA -0.499 57.601 58.100 0.000 0.000 1.230 31 Y CB -0.403 38.058 38.460 0.001 0.000 1.144 31 Y HN -0.118 nan 8.280 nan 0.000 0.529 32 N N 0.488 119.223 118.700 0.059 0.000 2.754 32 N HA -0.243 4.497 4.740 0.000 0.000 0.248 32 N C 0.712 176.255 175.510 0.054 0.000 1.093 32 N CA 0.902 53.978 53.050 0.042 0.000 0.699 32 N CB -1.332 37.173 38.487 0.030 0.000 1.016 32 N HN 0.503 nan 8.380 nan 0.000 0.552 33 I N -0.175 120.433 120.570 0.064 0.000 2.500 33 I HA -0.042 4.128 4.170 0.000 0.000 0.252 33 I C 1.134 177.272 176.117 0.035 0.000 1.142 33 I CA 0.899 62.230 61.300 0.051 0.000 1.451 33 I CB 0.157 38.192 38.000 0.058 0.000 1.093 33 I HN 0.107 nan 8.210 nan 0.000 0.430 34 L N 0.625 121.866 121.223 0.030 0.000 2.344 34 L HA 0.519 4.859 4.340 0.000 0.000 0.272 34 L C 0.307 177.189 176.870 0.020 0.000 1.035 34 L CA -0.870 53.984 54.840 0.023 0.000 0.807 34 L CB 1.225 43.296 42.059 0.021 0.000 1.237 34 L HN -0.033 nan 8.230 nan 0.000 0.442 35 A N 3.398 126.229 122.820 0.018 0.000 2.454 35 A HA 0.464 4.784 4.320 0.000 0.000 0.260 35 A C -1.949 175.645 177.584 0.017 0.000 1.106 35 A CA -0.988 51.059 52.037 0.017 0.000 0.780 35 A CB -0.710 18.299 19.000 0.015 0.000 1.044 35 A HN 0.518 nan 8.150 nan 0.000 0.498 36 P HA 0.228 nan 4.420 nan 0.000 0.268 36 P C -0.582 176.732 177.300 0.023 0.000 1.205 36 P CA -0.227 62.887 63.100 0.023 0.000 0.771 36 P CB 0.585 32.304 31.700 0.032 0.000 0.858 37 K N 1.400 121.811 120.400 0.018 0.000 2.174 37 K HA 0.537 4.857 4.320 0.000 0.000 0.275 37 K C -0.090 176.518 176.600 0.013 0.000 1.015 37 K CA -0.364 55.931 56.287 0.013 0.000 0.933 37 K CB 0.646 33.151 32.500 0.008 0.000 1.025 37 K HN 0.587 nan 8.250 nan 0.000 0.463 38 A N 2.407 125.232 122.820 0.009 0.000 2.371 38 A HA 0.325 4.645 4.320 0.000 0.000 0.257 38 A C 0.320 177.894 177.584 -0.017 0.000 1.089 38 A CA -0.191 51.844 52.037 -0.003 0.000 0.794 38 A CB -0.015 18.981 19.000 -0.006 0.000 1.029 38 A HN 0.892 nan 8.150 nan 0.000 0.488 39 T N -0.989 113.544 114.554 -0.035 0.000 2.865 39 T HA 0.322 4.672 4.350 0.000 0.000 0.302 39 T C 1.369 176.042 174.700 -0.046 0.000 1.078 39 T CA 0.270 62.348 62.100 -0.037 0.000 0.942 39 T CB 0.188 69.029 68.868 -0.045 0.000 1.387 39 T HN 1.138 nan 8.240 nan 0.000 0.557 40 S N -1.218 114.456 115.700 -0.043 0.000 2.522 40 S HA 0.264 4.734 4.470 0.000 0.000 0.227 40 S C 1.931 176.501 174.600 -0.050 0.000 0.986 40 S CA 0.369 58.545 58.200 -0.040 0.000 0.929 40 S CB -1.112 62.067 63.200 -0.035 0.000 0.769 40 S HN 2.049 nan 8.310 nan 0.000 0.529 41 G N 1.612 110.368 108.800 -0.074 0.000 2.148 41 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 41 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 41 G C 0.258 175.156 174.900 -0.004 0.000 0.981 41 G CA 0.556 45.606 45.100 -0.083 0.000 0.670 41 G HN 1.092 nan 8.290 nan 0.000 0.528 42 T N -2.836 111.670 114.554 -0.079 0.000 2.770 42 T HA 0.525 4.875 4.350 0.000 0.000 0.281 42 T C 1.412 175.796 174.700 -0.526 0.000 0.981 42 T CA 0.474 62.457 62.100 -0.196 0.000 0.955 42 T CB 1.422 70.199 68.868 -0.152 0.000 1.060 42 T HN 0.171 nan 8.240 nan 0.000 0.531 43 K N 0.109 119.989 120.400 -0.866 0.000 2.127 43 K HA -0.208 4.112 4.320 0.000 0.000 0.208 43 K C 1.911 178.342 176.600 -0.282 0.000 1.047 43 K CA 2.009 57.874 56.287 -0.703 0.000 0.927 43 K CB -0.136 32.111 32.500 -0.421 0.000 0.716 43 K HN 0.674 nan 8.250 nan 0.000 0.450 44 E N -0.307 119.771 120.200 -0.204 0.000 2.340 44 E HA -0.047 4.303 4.350 0.000 0.000 0.194 44 E C -0.133 176.414 176.600 -0.088 0.000 0.996 44 E CA 0.616 56.949 56.400 -0.112 0.000 0.869 44 E CB 0.409 30.056 29.700 -0.087 0.000 0.835 44 E HN 0.166 nan 8.360 nan 0.000 0.493 45 D N 0.530 120.867 120.400 -0.104 0.000 2.613 45 D HA 0.120 4.760 4.640 0.000 0.000 0.312 45 D C -2.680 173.577 176.300 -0.072 0.000 1.202 45 D CA -2.542 51.416 54.000 -0.070 0.000 0.825 45 D CB 0.540 41.305 40.800 -0.058 0.000 1.113 45 D HN -0.138 nan 8.370 nan 0.000 0.502 46 P HA 0.121 nan 4.420 nan 0.000 0.274 46 P C -0.179 177.087 177.300 -0.057 0.000 1.237 46 P CA -0.457 62.618 63.100 -0.042 0.000 0.793 46 P CB 0.773 32.486 31.700 0.022 0.000 0.977 47 N N 1.392 120.009 118.700 -0.139 0.000 2.447 47 N HA 0.070 4.810 4.740 0.000 0.000 0.263 47 N C -0.384 175.156 175.510 0.049 0.000 1.226 47 N CA 0.055 53.054 53.050 -0.086 0.000 0.906 47 N CB 0.037 38.380 38.487 -0.240 0.000 1.060 47 N HN 0.279 nan 8.380 nan 0.000 0.468 48 L N 3.162 124.419 121.223 0.058 0.000 2.264 48 L HA 0.325 4.665 4.340 0.000 0.000 0.289 48 L C -0.040 176.883 176.870 0.089 0.000 1.044 48 L CA -0.628 54.257 54.840 0.075 0.000 0.807 48 L CB 1.243 43.328 42.059 0.044 0.000 1.192 48 L HN 0.184 nan 8.230 nan 0.000 0.425 49 V N 6.493 126.470 119.914 0.106 0.000 2.313 49 V HA 0.384 4.504 4.120 0.000 0.000 0.278 49 V C -2.053 174.073 176.094 0.053 0.000 1.017 49 V CA -1.586 60.766 62.300 0.087 0.000 0.823 49 V CB 1.490 33.377 31.823 0.106 0.000 1.010 49 V HN 0.604 nan 8.190 nan 0.000 0.443 50 P HA 0.324 nan 4.420 nan 0.000 0.275 50 P C -0.440 176.862 177.300 0.002 0.000 1.228 50 P CA 0.062 63.170 63.100 0.014 0.000 0.786 50 P CB 1.219 32.915 31.700 -0.007 0.000 0.927 51 S N 0.946 116.646 115.700 -0.000 0.000 2.556 51 S HA 0.481 4.951 4.470 0.000 0.000 0.271 51 S C 0.565 175.122 174.600 -0.071 0.000 1.135 51 S CA -0.817 57.370 58.200 -0.021 0.000 0.858 51 S CB 0.628 63.835 63.200 0.012 0.000 1.114 51 S HN 0.394 nan 8.310 nan 0.000 0.468 52 I N 1.242 121.739 120.570 -0.123 0.000 3.812 52 I HA 0.333 4.503 4.170 0.000 0.000 0.320 52 I C 0.526 176.400 176.117 -0.405 0.000 1.276 52 I CA -0.140 61.011 61.300 -0.248 0.000 1.164 52 I CB -0.578 37.311 38.000 -0.185 0.000 1.009 52 I HN 0.567 nan 8.210 nan 0.000 0.431 53 T N -3.268 111.157 114.554 -0.214 0.000 2.626 53 T HA 0.380 4.730 4.350 0.000 0.000 0.279 53 T C 0.366 175.097 174.700 0.052 0.000 0.983 53 T CA -0.701 61.323 62.100 -0.127 0.000 1.059 53 T CB 0.979 69.826 68.868 -0.036 0.000 1.396 53 T HN -0.051 nan 8.240 nan 0.000 0.519 54 N N 1.124 119.888 118.700 0.107 0.000 2.322 54 N HA 0.205 4.945 4.740 0.000 0.000 0.194 54 N C -0.179 175.384 175.510 0.090 0.000 1.126 54 N CA 0.002 53.128 53.050 0.128 0.000 0.845 54 N CB -0.111 38.459 38.487 0.138 0.000 0.976 54 N HN 0.697 nan 8.380 nan 0.000 0.475 55 K N -1.091 119.340 120.400 0.052 0.000 2.575 55 K HA 0.541 4.861 4.320 0.000 0.000 0.279 55 K C -1.224 175.492 176.600 0.193 0.000 0.969 55 K CA -0.936 55.364 56.287 0.021 0.000 0.868 55 K CB 2.585 34.946 32.500 -0.231 0.000 1.457 55 K HN -0.183 nan 8.250 nan 0.000 0.426 56 R N 2.120 122.762 120.500 0.237 0.000 2.594 56 R HA 0.366 4.706 4.340 0.000 0.000 0.265 56 R C -1.235 174.997 176.300 -0.114 0.000 1.070 56 R CA -0.685 55.488 56.100 0.121 0.000 0.909 56 R CB 1.566 31.872 30.300 0.010 0.000 1.243 56 R HN 0.762 nan 8.270 nan 0.000 0.455 57 I N 3.797 124.071 120.570 -0.494 0.000 2.556 57 I HA 0.115 4.285 4.170 0.000 0.000 0.284 57 I C 0.022 175.868 176.117 -0.452 0.000 1.114 57 I CA -0.193 60.692 61.300 -0.691 0.000 1.418 57 I CB 1.280 38.745 38.000 -0.891 0.000 1.394 57 I HN 0.223 nan 8.210 nan 0.000 0.552 58 V N 5.330 124.850 119.914 -0.656 0.000 2.547 58 V HA 0.666 4.786 4.120 0.000 0.000 0.299 58 V C 0.468 176.157 176.094 -0.674 0.000 1.040 58 V CA -0.478 61.366 62.300 -0.760 0.000 0.913 58 V CB 1.796 32.805 31.823 -1.357 0.000 0.992 58 V HN 0.895 nan 8.190 nan 0.000 0.449 59 G N 1.712 110.183 108.800 -0.549 0.000 2.544 59 G HA2 0.504 4.464 3.960 0.000 0.000 0.313 59 G HA3 0.504 4.464 3.960 0.000 0.000 0.313 59 G C -1.094 173.422 174.900 -0.639 0.000 1.316 59 G CA -0.345 44.186 45.100 -0.949 0.000 0.944 59 G HN 0.820 nan 8.290 nan 0.000 0.489 60 C N 4.284 123.290 119.300 -0.489 0.000 2.298 60 C HA 0.640 5.100 4.460 0.000 0.000 0.323 60 C C 0.228 175.095 174.990 -0.205 0.000 1.284 60 C CA -0.840 58.071 59.018 -0.178 0.000 1.577 60 C CB -0.777 27.012 27.740 0.081 0.000 2.249 60 C HN 0.587 nan 8.230 nan 0.000 0.497 61 I N 7.519 128.007 120.570 -0.138 0.000 2.282 61 I HA 0.175 4.345 4.170 0.000 0.000 0.290 61 I C 1.152 177.244 176.117 -0.041 0.000 1.090 61 I CA -0.280 60.955 61.300 -0.109 0.000 1.231 61 I CB 0.602 38.548 38.000 -0.090 0.000 1.434 61 I HN 0.787 nan 8.210 nan 0.000 0.487 62 C N 3.612 122.892 119.300 -0.034 0.000 2.446 62 C HA -0.049 4.411 4.460 0.000 0.000 0.277 62 C C 1.187 176.175 174.990 -0.005 0.000 1.275 62 C CA 0.546 59.562 59.018 -0.004 0.000 1.727 62 C CB -0.992 26.743 27.740 -0.008 0.000 2.010 62 C HN 0.641 nan 8.230 nan 0.000 0.486 63 E N -0.051 120.141 120.200 -0.013 0.000 2.277 63 E HA 0.266 4.616 4.350 0.000 0.000 0.266 63 E C -0.730 175.862 176.600 -0.013 0.000 0.901 63 E CA -0.484 55.910 56.400 -0.010 0.000 0.782 63 E CB 1.227 30.921 29.700 -0.009 0.000 1.228 63 E HN 0.307 nan 8.360 nan 0.000 0.424 64 E N 1.660 121.855 120.200 -0.009 0.000 2.480 64 E HA -0.132 4.218 4.350 0.000 0.000 0.258 64 E C -0.631 175.964 176.600 -0.009 0.000 0.984 64 E CA 0.573 56.968 56.400 -0.009 0.000 0.930 64 E CB 0.179 29.875 29.700 -0.006 0.000 0.936 64 E HN 0.474 nan 8.360 nan 0.000 0.466 65 D N 1.485 121.879 120.400 -0.010 0.000 2.748 65 D HA -0.181 4.459 4.640 0.000 0.000 0.189 65 D C -0.509 175.785 176.300 -0.011 0.000 0.982 65 D CA 0.654 54.649 54.000 -0.008 0.000 1.017 65 D CB -1.148 39.650 40.800 -0.005 0.000 1.076 65 D HN 0.483 nan 8.370 nan 0.000 0.446 66 N N 0.367 119.057 118.700 -0.016 0.000 2.353 66 N HA 0.073 4.813 4.740 0.000 0.000 0.248 66 N C 1.389 176.888 175.510 -0.018 0.000 1.240 66 N CA 1.107 54.145 53.050 -0.019 0.000 0.862 66 N CB 0.729 39.198 38.487 -0.031 0.000 1.086 66 N HN 0.302 nan 8.380 nan 0.000 0.453 67 S N -0.723 114.971 115.700 -0.010 0.000 2.486 67 S HA 0.035 4.505 4.470 0.000 0.000 0.220 67 S C 0.585 175.184 174.600 -0.002 0.000 1.011 67 S CA 0.040 58.239 58.200 -0.001 0.000 0.921 67 S CB -0.048 63.157 63.200 0.007 0.000 0.785 67 S HN 0.456 nan 8.310 nan 0.000 0.517 68 T N 3.346 117.893 114.554 -0.012 0.000 2.779 68 T HA 0.486 4.837 4.350 0.000 0.000 0.296 68 T C -0.345 174.302 174.700 -0.087 0.000 0.938 68 T CA -0.320 61.768 62.100 -0.019 0.000 1.119 68 T CB 1.171 70.033 68.868 -0.011 0.000 0.891 68 T HN 0.109 nan 8.240 nan 0.000 0.526 69 V N 5.264 125.095 119.914 -0.138 0.000 2.427 69 V HA 0.379 4.499 4.120 0.000 0.000 0.286 69 V C 0.091 175.848 176.094 -0.561 0.000 1.034 69 V CA -0.975 61.066 62.300 -0.432 0.000 0.893 69 V CB 1.322 32.759 31.823 -0.643 0.000 0.982 69 V HN 0.704 nan 8.190 nan 0.000 0.452 70 I N 3.811 124.062 120.570 -0.532 0.000 2.321 70 I HA 0.373 4.543 4.170 0.000 0.000 0.291 70 I C -0.621 175.295 176.117 -0.336 0.000 0.998 70 I CA -0.615 60.523 61.300 -0.268 0.000 1.227 70 I CB 1.097 39.062 38.000 -0.057 0.000 1.368 70 I HN 0.678 nan 8.210 nan 0.000 0.466 71 W N 8.197 129.536 121.300 0.065 0.000 2.573 71 W HA 0.639 5.299 4.660 0.000 0.000 0.326 71 W C -0.413 176.128 176.519 0.036 0.000 1.049 71 W CA -0.599 56.696 57.345 -0.084 0.000 1.220 71 W CB 1.538 30.910 29.460 -0.146 0.000 1.373 71 W HN 0.359 nan 8.180 nan 0.000 0.507 72 F N -0.509 119.453 119.950 0.020 0.000 2.719 72 F HA 0.525 5.052 4.527 0.000 0.000 0.309 72 F C -1.308 174.450 175.800 -0.069 0.000 1.138 72 F CA -2.468 55.535 58.000 0.006 0.000 0.943 72 F CB 0.678 39.703 39.000 0.042 0.000 1.304 72 F HN 0.230 nan 8.300 nan 0.000 0.445 73 W N 3.250 124.609 121.300 0.098 0.000 2.356 73 W HA 0.528 5.188 4.660 0.000 0.000 0.311 73 W C -0.480 176.024 176.519 -0.024 0.000 1.328 73 W CA -0.410 56.885 57.345 -0.083 0.000 1.251 73 W CB 1.293 30.688 29.460 -0.109 0.000 1.280 73 W HN 0.495 nan 8.180 nan 0.000 0.524 74 L N 6.204 127.482 121.223 0.091 0.000 2.260 74 L HA 0.290 4.630 4.340 0.000 0.000 0.289 74 L C -0.138 176.744 176.870 0.021 0.000 1.057 74 L CA -0.140 54.779 54.840 0.132 0.000 0.811 74 L CB -0.216 41.882 42.059 0.066 0.000 1.184 74 L HN 0.349 nan 8.230 nan 0.000 0.429 75 H N 3.652 122.848 119.070 0.211 0.000 2.499 75 H HA 0.250 4.806 4.556 0.000 0.000 0.340 75 H C -0.480 174.921 175.328 0.121 0.000 1.148 75 H CA -0.841 55.294 56.048 0.145 0.000 1.215 75 H CB 1.604 31.429 29.762 0.105 0.000 1.529 75 H HN 0.549 nan 8.280 nan 0.000 0.510 76 K N 1.083 121.608 120.400 0.210 0.000 2.485 76 K HA 0.231 4.551 4.320 0.000 0.000 0.277 76 K C 0.421 177.103 176.600 0.137 0.000 0.990 76 K CA 0.863 57.239 56.287 0.149 0.000 0.994 76 K CB 0.190 32.764 32.500 0.123 0.000 0.906 76 K HN 0.939 nan 8.250 nan 0.000 0.488 77 G N 2.295 111.161 108.800 0.109 0.000 2.255 77 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 77 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 77 G C -1.136 173.821 174.900 0.095 0.000 1.307 77 G CA -0.688 44.465 45.100 0.089 0.000 1.162 77 G HN 0.653 nan 8.290 nan 0.000 0.494 78 E N 0.718 120.970 120.200 0.088 0.000 2.398 78 E HA 0.455 4.805 4.350 0.000 0.000 0.263 78 E C 1.066 177.742 176.600 0.126 0.000 1.046 78 E CA 0.219 56.674 56.400 0.091 0.000 0.908 78 E CB 0.901 30.647 29.700 0.076 0.000 0.963 78 E HN 1.045 nan 8.360 nan 0.000 0.431 79 A N 3.699 126.601 122.820 0.136 0.000 2.565 79 A HA -0.074 4.246 4.320 0.000 0.000 0.237 79 A C -0.006 177.690 177.584 0.186 0.000 1.053 79 A CA 0.627 52.774 52.037 0.184 0.000 0.755 79 A CB 0.206 19.331 19.000 0.209 0.000 0.980 79 A HN 0.578 nan 8.150 nan 0.000 0.506 80 Q N 0.729 120.658 119.800 0.215 0.000 2.241 80 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 80 Q C -0.484 175.564 176.000 0.079 0.000 1.014 80 Q CA -0.690 55.203 55.803 0.150 0.000 0.885 80 Q CB 1.707 30.567 28.738 0.202 0.000 1.311 80 Q HN 0.780 nan 8.270 nan 0.000 0.461 81 R N -0.105 120.328 120.500 -0.112 0.000 2.711 81 R HA 0.391 4.731 4.340 0.000 0.000 0.284 81 R C -0.827 175.261 176.300 -0.353 0.000 0.968 81 R CA -0.750 55.205 56.100 -0.241 0.000 0.924 81 R CB 1.589 31.664 30.300 -0.374 0.000 1.162 81 R HN 0.645 nan 8.270 nan 0.000 0.465 82 C N 4.702 123.872 119.300 -0.216 0.000 2.633 82 C HA 0.123 4.583 4.460 0.000 0.000 0.415 82 C C -0.873 173.932 174.990 -0.308 0.000 1.393 82 C CA -1.453 57.346 59.018 -0.364 0.000 1.700 82 C CB -0.035 27.740 27.740 0.059 0.000 2.541 82 C HN 0.662 nan 8.230 nan 0.000 0.603 83 P HA -0.048 nan 4.420 nan 0.000 0.239 83 P C 1.120 178.352 177.300 -0.113 0.000 1.184 83 P CA 1.234 64.208 63.100 -0.210 0.000 0.760 83 P CB 0.118 31.707 31.700 -0.185 0.000 0.884 84 S N -0.371 115.273 115.700 -0.093 0.000 2.510 84 S HA -0.020 4.450 4.470 0.000 0.000 0.230 84 S C 1.811 176.385 174.600 -0.043 0.000 1.066 84 S CA 0.886 59.056 58.200 -0.050 0.000 0.941 84 S CB -0.724 62.457 63.200 -0.032 0.000 0.829 84 S HN 0.338 nan 8.310 nan 0.000 0.530 85 C N 0.252 119.529 119.300 -0.037 0.000 3.183 85 C HA 0.732 5.192 4.460 0.000 0.000 0.285 85 C C 2.000 176.967 174.990 -0.039 0.000 1.313 85 C CA 0.123 59.126 59.018 -0.024 0.000 1.711 85 C CB -0.604 27.135 27.740 -0.002 0.000 2.135 85 C HN 0.912 nan 8.230 nan 0.000 0.651 86 G N 1.849 110.601 108.800 -0.079 0.000 2.196 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.268 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.268 86 G C 0.356 175.151 174.900 -0.175 0.000 0.975 86 G CA 1.341 46.358 45.100 -0.139 0.000 0.648 86 G HN 1.407 nan 8.290 nan 0.000 0.538 87 T N -0.804 113.715 114.554 -0.058 0.000 2.937 87 T HA 0.378 4.728 4.350 0.000 0.000 0.316 87 T C 0.341 174.958 174.700 -0.138 0.000 1.079 87 T CA 0.504 62.572 62.100 -0.052 0.000 1.131 87 T CB 0.605 69.439 68.868 -0.057 0.000 1.000 87 T HN 0.423 nan 8.240 nan 0.000 0.549 88 H N 1.617 120.572 119.070 -0.191 0.000 2.473 88 H HA 0.522 5.078 4.556 0.000 0.000 0.327 88 H C -0.929 174.215 175.328 -0.306 0.000 1.105 88 H CA -0.176 55.800 56.048 -0.120 0.000 1.280 88 H CB 0.677 30.399 29.762 -0.066 0.000 1.450 88 H HN 0.658 nan 8.280 nan 0.000 0.492 89 Y N 0.944 121.362 120.300 0.196 0.000 2.462 89 Y HA 0.378 4.928 4.550 0.000 0.000 0.346 89 Y C -0.049 175.947 175.900 0.160 0.000 0.976 89 Y CA -0.934 57.270 58.100 0.174 0.000 1.044 89 Y CB 1.943 40.532 38.460 0.215 0.000 1.230 89 Y HN 0.439 nan 8.280 nan 0.000 0.455 90 K N 2.543 123.092 120.400 0.248 0.000 2.443 90 K HA 0.536 4.856 4.320 0.000 0.000 0.252 90 K C -1.755 174.941 176.600 0.159 0.000 0.933 90 K CA -0.867 55.531 56.287 0.186 0.000 0.792 90 K CB 1.571 34.145 32.500 0.123 0.000 1.185 90 K HN 0.636 nan 8.250 nan 0.000 0.425 91 L N 4.741 126.053 121.223 0.148 0.000 2.397 91 L HA 0.294 4.634 4.340 0.000 0.000 0.271 91 L C -0.721 176.207 176.870 0.095 0.000 1.148 91 L CA 0.005 54.916 54.840 0.118 0.000 0.825 91 L CB 1.403 43.532 42.059 0.118 0.000 1.117 91 L HN 0.436 nan 8.230 nan 0.000 0.456 92 V N 3.900 123.862 119.914 0.080 0.000 2.276 92 V HA 0.591 4.711 4.120 0.000 0.000 0.268 92 V C -2.525 173.613 176.094 0.075 0.000 1.032 92 V CA -1.726 60.615 62.300 0.068 0.000 0.810 92 V CB 0.353 32.206 31.823 0.051 0.000 1.060 92 V HN 0.682 nan 8.190 nan 0.000 0.446 93 P HA 0.470 nan 4.420 nan 0.000 0.272 93 P C -0.466 176.944 177.300 0.183 0.000 1.240 93 P CA 0.489 63.693 63.100 0.173 0.000 0.791 93 P CB 0.158 32.064 31.700 0.343 0.000 0.978 94 H N -1.791 117.273 119.070 -0.010 0.000 3.101 94 H HA -0.103 4.453 4.556 0.000 0.000 0.253 94 H C 0.498 175.802 175.328 -0.040 0.000 1.121 94 H CA 0.666 56.702 56.048 -0.020 0.000 1.834 94 H CB -1.082 28.671 29.762 -0.014 0.000 1.739 94 H HN 0.518 nan 8.280 nan 0.000 0.398 95 Q N -0.654 119.158 119.800 0.019 0.000 2.036 95 Q HA -0.225 4.115 4.340 0.000 0.000 0.260 95 Q C 1.533 177.488 176.000 -0.075 0.000 2.002 95 Q CA 2.714 58.498 55.803 -0.031 0.000 0.910 95 Q CB -1.359 27.347 28.738 -0.053 0.000 2.156 95 Q HN 1.135 nan 8.270 nan 0.000 0.456 96 L N -2.991 118.176 121.223 -0.094 0.000 3.159 96 L HA -0.287 4.053 4.340 0.000 0.000 0.370 96 L C -0.012 176.823 176.870 -0.058 0.000 1.458 96 L CA 1.977 56.751 54.840 -0.110 0.000 3.093 96 L CB -1.383 40.577 42.059 -0.166 0.000 1.152 96 L HN 0.994 nan 8.230 nan 0.000 0.779 97 A N 0.291 123.097 122.820 -0.024 0.000 2.327 97 A HA 0.518 4.838 4.320 0.000 0.000 0.283 97 A C 0.185 177.782 177.584 0.021 0.000 1.127 97 A CA -0.174 51.887 52.037 0.040 0.000 0.810 97 A CB 0.088 19.119 19.000 0.053 0.000 1.066 97 A HN 0.431 nan 8.150 nan 0.000 0.492 98 H N 0.000 119.079 119.070 0.015 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.058 56.048 0.016 0.000 1.023 98 H CB 0.000 29.771 29.762 0.016 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496