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 3d8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAKQLSTARK FKMITGKDLF QQQKAMDTEL KKEDGEITDL MEFVQYGLYL DATA SEQUENCE ALFQDNIVKA KSDFSDFRSS FEFDTDGKGL KELVELWQKE I 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 A N 1.245 124.063 122.820 -0.003 0.000 3.076 2 A HA 0.472 4.792 4.320 -0.000 0.000 0.269 2 A C 0.666 178.249 177.584 -0.003 0.000 1.916 2 A CA 0.389 52.424 52.037 -0.004 0.000 1.492 2 A CB -0.763 18.234 19.000 -0.006 0.000 1.000 2 A HN 0.279 nan 8.150 nan 0.000 0.615 3 K N 1.230 121.629 120.400 -0.002 0.000 2.095 3 K HA 0.142 4.462 4.320 -0.000 0.000 0.258 3 K C 0.026 176.625 176.600 -0.001 0.000 1.120 3 K CA 0.169 56.456 56.287 -0.000 0.000 1.026 3 K CB -0.138 32.362 32.500 -0.001 0.000 1.256 3 K HN 0.654 nan 8.250 nan 0.000 0.360 4 Q N 2.521 122.322 119.800 0.000 0.000 2.528 4 Q HA 0.421 4.761 4.340 -0.000 0.000 0.289 4 Q C -1.093 174.910 176.000 0.004 0.000 1.091 4 Q CA -0.790 55.011 55.803 -0.002 0.000 0.797 4 Q CB 1.252 29.985 28.738 -0.008 0.000 1.466 4 Q HN 0.499 nan 8.270 nan 0.000 0.436 5 L N 1.798 123.021 121.223 0.000 0.000 2.456 5 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 5 L C 0.306 177.186 176.870 0.017 0.000 1.189 5 L CA -0.201 54.644 54.840 0.007 0.000 0.846 5 L CB 0.680 42.736 42.059 -0.005 0.000 1.111 5 L HN 0.783 nan 8.230 nan 0.000 0.475 6 S N -0.269 115.457 115.700 0.043 0.000 2.603 6 S HA 0.064 4.534 4.470 -0.000 0.000 0.268 6 S C 1.121 175.756 174.600 0.059 0.000 1.317 6 S CA -0.136 58.108 58.200 0.074 0.000 1.012 6 S CB 1.464 64.740 63.200 0.127 0.000 0.926 6 S HN 0.799 nan 8.310 nan 0.000 0.539 7 T N -0.897 113.703 114.554 0.077 0.000 2.951 7 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 7 T C 1.904 176.564 174.700 -0.066 0.000 1.073 7 T CA 1.001 63.097 62.100 -0.007 0.000 1.134 7 T CB -0.920 67.934 68.868 -0.024 0.000 0.884 7 T HN 0.869 nan 8.240 nan 0.000 0.479 8 A N 1.663 124.487 122.820 0.005 0.000 1.933 8 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 8 A C 2.468 180.095 177.584 0.071 0.000 1.175 8 A CA 1.665 53.673 52.037 -0.047 0.000 0.628 8 A CB -0.710 18.377 19.000 0.145 0.000 0.814 8 A HN 0.429 nan 8.150 nan 0.000 0.444 9 R N 0.290 120.842 120.500 0.086 0.000 2.062 9 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 9 R C 1.994 178.306 176.300 0.020 0.000 1.136 9 R CA 1.947 58.086 56.100 0.066 0.000 0.948 9 R CB -0.616 29.716 30.300 0.053 0.000 0.845 9 R HN 0.600 nan 8.270 nan 0.000 0.430 10 K N -0.825 119.569 120.400 -0.010 0.000 2.044 10 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 10 K C 2.055 178.591 176.600 -0.107 0.000 1.049 10 K CA 1.878 58.126 56.287 -0.066 0.000 0.927 10 K CB -0.493 31.957 32.500 -0.084 0.000 0.713 10 K HN 0.136 nan 8.250 nan 0.000 0.443 11 F N 2.238 122.049 119.950 -0.232 0.000 2.154 11 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 11 F C 2.278 177.939 175.800 -0.233 0.000 1.087 11 F CA 1.618 59.442 58.000 -0.294 0.000 1.274 11 F CB 0.054 38.842 39.000 -0.354 0.000 1.009 11 F HN -0.094 nan 8.300 nan 0.000 0.485 12 K N -0.117 120.296 120.400 0.021 0.000 2.062 12 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 12 K C 2.098 178.623 176.600 -0.123 0.000 1.051 12 K CA 1.498 57.777 56.287 -0.014 0.000 0.941 12 K CB -0.165 32.382 32.500 0.079 0.000 0.719 12 K HN 0.300 nan 8.250 nan 0.000 0.440 13 M N 0.412 119.944 119.600 -0.114 0.000 2.279 13 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 13 M C 1.838 178.023 176.300 -0.191 0.000 1.062 13 M CA 1.351 56.582 55.300 -0.115 0.000 1.099 13 M CB -0.057 32.491 32.600 -0.087 0.000 1.394 13 M HN 0.155 nan 8.290 nan 0.000 0.426 14 I N -1.086 119.282 120.570 -0.337 0.000 2.556 14 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 14 I C 2.433 178.186 176.117 -0.607 0.000 1.105 14 I CA 1.459 62.483 61.300 -0.460 0.000 1.436 14 I CB -0.275 37.359 38.000 -0.610 0.000 1.139 14 I HN 0.324 nan 8.210 nan 0.000 0.438 15 T N -2.595 111.456 114.554 -0.838 0.000 3.022 15 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 15 T C 1.596 176.210 174.700 -0.143 0.000 1.060 15 T CA 0.517 62.109 62.100 -0.846 0.000 1.013 15 T CB 0.689 68.770 68.868 -1.312 0.000 0.982 15 T HN 0.489 nan 8.240 nan 0.000 0.508 16 G N 1.410 110.132 108.800 -0.129 0.000 2.184 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 16 G C -0.029 174.925 174.900 0.090 0.000 0.975 16 G CA 0.451 45.563 45.100 0.020 0.000 0.642 16 G HN 0.676 nan 8.290 nan 0.000 0.536 17 K N 0.315 120.793 120.400 0.129 0.000 2.318 17 K HA 0.346 4.666 4.320 -0.000 0.000 0.249 17 K C -1.227 175.570 176.600 0.330 0.000 0.942 17 K CA -0.867 55.552 56.287 0.220 0.000 0.808 17 K CB 1.629 34.281 32.500 0.254 0.000 1.189 17 K HN 0.125 nan 8.250 nan 0.000 0.428 18 D N 3.499 124.045 120.400 0.242 0.000 2.336 18 D HA 0.028 4.667 4.640 -0.000 0.000 0.249 18 D C 1.181 177.563 176.300 0.137 0.000 1.213 18 D CA -0.004 54.131 54.000 0.225 0.000 0.870 18 D CB 1.005 41.911 40.800 0.178 0.000 1.076 18 D HN 0.478 nan 8.370 nan 0.000 0.483 19 L N 4.051 125.226 121.223 -0.079 0.000 2.051 19 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 19 L C 1.731 178.317 176.870 -0.473 0.000 1.076 19 L CA 1.528 55.905 54.840 -0.771 0.000 0.758 19 L CB -0.138 41.136 42.059 -1.308 0.000 0.890 19 L HN 0.472 nan 8.230 nan 0.000 0.433 20 F N -0.397 119.507 119.950 -0.075 0.000 2.113 20 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 20 F C 2.800 178.610 175.800 0.017 0.000 1.103 20 F CA 1.745 59.768 58.000 0.040 0.000 1.248 20 F CB -0.614 38.438 39.000 0.087 0.000 0.999 20 F HN 0.248 nan 8.300 nan 0.000 0.475 21 Q N 0.443 120.355 119.800 0.187 0.000 2.224 21 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 21 Q C 1.795 177.824 176.000 0.049 0.000 0.970 21 Q CA 1.124 56.992 55.803 0.108 0.000 0.865 21 Q CB -0.211 28.583 28.738 0.093 0.000 0.922 21 Q HN 0.396 nan 8.270 nan 0.000 0.445 22 Q N 0.883 120.687 119.800 0.007 0.000 2.084 22 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 22 Q C 1.924 177.914 176.000 -0.017 0.000 0.978 22 Q CA 1.846 57.632 55.803 -0.027 0.000 0.844 22 Q CB -0.238 28.468 28.738 -0.054 0.000 0.898 22 Q HN 0.610 nan 8.270 nan 0.000 0.426 23 Q N 0.183 119.976 119.800 -0.012 0.000 2.230 23 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 23 Q C 1.899 177.924 176.000 0.041 0.000 0.963 23 Q CA 0.835 56.653 55.803 0.025 0.000 0.866 23 Q CB -0.018 28.754 28.738 0.057 0.000 0.931 23 Q HN 0.209 nan 8.270 nan 0.000 0.452 24 K N 0.496 120.926 120.400 0.050 0.000 2.097 24 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 24 K C 1.982 178.598 176.600 0.027 0.000 1.050 24 K CA 0.960 57.273 56.287 0.045 0.000 0.938 24 K CB -0.077 32.455 32.500 0.054 0.000 0.718 24 K HN 0.218 nan 8.250 nan 0.000 0.442 25 A N 0.985 123.815 122.820 0.017 0.000 1.902 25 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 25 A C 2.085 179.672 177.584 0.005 0.000 1.181 25 A CA 1.505 53.543 52.037 0.001 0.000 0.623 25 A CB -0.415 18.573 19.000 -0.020 0.000 0.818 25 A HN 0.293 nan 8.150 nan 0.000 0.443 26 M N -0.739 118.868 119.600 0.012 0.000 2.159 26 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 26 M C 1.537 177.850 176.300 0.022 0.000 1.063 26 M CA 1.794 57.107 55.300 0.020 0.000 1.110 26 M CB -0.432 32.187 32.600 0.031 0.000 1.374 26 M HN 0.387 nan 8.290 nan 0.000 0.411 27 D N -0.226 120.189 120.400 0.024 0.000 2.084 27 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 27 D C 2.075 178.385 176.300 0.017 0.000 0.990 27 D CA 2.263 56.277 54.000 0.023 0.000 0.826 27 D CB -0.414 40.402 40.800 0.026 0.000 0.971 27 D HN 0.417 nan 8.370 nan 0.000 0.453 28 T N -1.491 113.072 114.554 0.014 0.000 2.942 28 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 28 T C 1.685 176.389 174.700 0.007 0.000 1.062 28 T CA 0.639 62.745 62.100 0.010 0.000 1.139 28 T CB -0.033 68.841 68.868 0.010 0.000 0.883 28 T HN -0.102 nan 8.240 nan 0.000 0.468 29 E N 0.971 121.174 120.200 0.005 0.000 2.106 29 E HA 0.027 4.376 4.350 -0.000 0.000 0.192 29 E C 2.141 178.744 176.600 0.005 0.000 0.984 29 E CA 0.541 56.942 56.400 0.002 0.000 0.806 29 E CB -0.523 29.176 29.700 -0.002 0.000 0.750 29 E HN 0.466 nan 8.360 nan 0.000 0.458 30 L N 1.237 122.466 121.223 0.010 0.000 2.013 30 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 30 L C 2.098 178.974 176.870 0.009 0.000 1.073 30 L CA 1.637 56.484 54.840 0.012 0.000 0.753 30 L CB -0.107 41.962 42.059 0.017 0.000 0.890 30 L HN -0.019 nan 8.230 nan 0.000 0.432 31 K N 0.475 120.880 120.400 0.009 0.000 2.026 31 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 31 K C 0.968 177.571 176.600 0.005 0.000 1.048 31 K CA 1.154 57.445 56.287 0.007 0.000 0.929 31 K CB -0.701 31.804 32.500 0.008 0.000 0.713 31 K HN 0.395 nan 8.250 nan 0.000 0.439 32 K N 0.196 120.599 120.400 0.004 0.000 1.399 32 K HA -0.343 3.977 4.320 -0.000 0.000 0.733 32 K C 0.363 176.963 176.600 0.000 0.000 1.997 32 K CA 2.082 58.369 56.287 0.001 0.000 1.105 32 K CB -0.991 31.510 32.500 0.001 0.000 2.031 32 K HN 0.241 nan 8.250 nan 0.000 0.456 33 E N -0.814 119.385 120.200 -0.001 0.000 2.317 33 E HA 0.158 4.508 4.350 -0.000 0.000 0.291 33 E C -1.006 175.592 176.600 -0.004 0.000 1.067 33 E CA 0.598 56.997 56.400 -0.002 0.000 2.215 33 E CB -0.721 28.979 29.700 -0.002 0.000 2.290 33 E HN 0.540 nan 8.360 nan 0.000 1.171 34 D N 1.475 121.872 120.400 -0.005 0.000 2.895 34 D HA 0.330 4.970 4.640 -0.000 0.000 0.258 34 D C -0.184 176.110 176.300 -0.011 0.000 1.311 34 D CA 0.514 54.509 54.000 -0.008 0.000 0.843 34 D CB 0.108 40.903 40.800 -0.009 0.000 1.055 34 D HN 0.343 nan 8.370 nan 0.000 0.486 35 G N 0.942 109.738 108.800 -0.008 0.000 2.178 35 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 35 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 35 G C 0.510 175.403 174.900 -0.013 0.000 1.213 35 G CA -0.060 45.035 45.100 -0.008 0.000 0.912 35 G HN 0.233 nan 8.290 nan 0.000 0.474 36 E N 2.282 122.472 120.200 -0.017 0.000 2.338 36 E HA 0.059 4.409 4.350 -0.000 0.000 0.231 36 E C 1.439 178.030 176.600 -0.015 0.000 1.231 36 E CA -0.622 55.763 56.400 -0.025 0.000 1.490 36 E CB 0.361 30.041 29.700 -0.033 0.000 1.360 36 E HN 0.530 nan 8.360 nan 0.000 0.435 37 I N 0.563 121.130 120.570 -0.004 0.000 2.264 37 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 37 I C 1.846 177.977 176.117 0.024 0.000 1.111 37 I CA 1.841 63.148 61.300 0.011 0.000 1.382 37 I CB -0.153 37.856 38.000 0.014 0.000 1.060 37 I HN 0.109 nan 8.210 nan 0.000 0.418 38 T N -0.039 114.521 114.554 0.011 0.000 2.643 38 T HA -0.228 4.122 4.350 -0.000 0.000 0.264 38 T C 1.652 176.375 174.700 0.038 0.000 1.045 38 T CA 1.940 64.054 62.100 0.022 0.000 1.155 38 T CB -0.506 68.358 68.868 -0.008 0.000 0.863 38 T HN 0.467 nan 8.240 nan 0.000 0.420 39 D N 0.545 120.939 120.400 -0.009 0.000 2.178 39 D HA -0.037 4.602 4.640 -0.000 0.000 0.201 39 D C 2.046 178.427 176.300 0.135 0.000 0.980 39 D CA 0.602 54.611 54.000 0.015 0.000 0.842 39 D CB -0.347 40.403 40.800 -0.085 0.000 0.948 39 D HN 0.241 nan 8.370 nan 0.000 0.472 40 L N -0.383 120.888 121.223 0.080 0.000 2.017 40 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 40 L C 2.453 179.424 176.870 0.168 0.000 1.073 40 L CA 1.006 55.901 54.840 0.091 0.000 0.745 40 L CB -0.227 41.846 42.059 0.023 0.000 0.894 40 L HN 0.206 nan 8.230 nan 0.000 0.432 41 M N -0.849 118.829 119.600 0.130 0.000 2.108 41 M HA -0.254 4.225 4.480 -0.000 0.000 0.261 41 M C 1.983 178.382 176.300 0.165 0.000 1.066 41 M CA 1.808 57.190 55.300 0.136 0.000 1.107 41 M CB -0.348 32.317 32.600 0.108 0.000 1.356 41 M HN 0.264 nan 8.290 nan 0.000 0.406 42 E N -0.457 119.843 120.200 0.167 0.000 2.152 42 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 42 E C 1.793 178.415 176.600 0.037 0.000 0.983 42 E CA 0.904 57.325 56.400 0.034 0.000 0.818 42 E CB -0.208 29.551 29.700 0.099 0.000 0.758 42 E HN 0.435 nan 8.360 nan 0.000 0.467 43 F N 1.470 121.533 119.950 0.187 0.000 2.069 43 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 43 F C 2.164 178.164 175.800 0.334 0.000 1.113 43 F CA 1.330 59.546 58.000 0.359 0.000 1.214 43 F CB -0.021 39.199 39.000 0.366 0.000 0.978 43 F HN -0.195 nan 8.300 nan 0.000 0.474 44 V N 0.272 120.536 119.914 0.582 0.000 2.323 44 V HA -0.315 3.805 4.120 -0.000 0.000 0.244 44 V C 2.288 178.544 176.094 0.270 0.000 1.041 44 V CA 2.109 64.678 62.300 0.448 0.000 1.025 44 V CB -0.995 30.953 31.823 0.208 0.000 0.656 44 V HN 0.444 nan 8.190 nan 0.000 0.451 45 Q N -0.704 119.202 119.800 0.178 0.000 2.062 45 Q HA -0.313 4.027 4.340 -0.000 0.000 0.209 45 Q C 2.298 178.422 176.000 0.205 0.000 0.996 45 Q CA 2.726 58.628 55.803 0.166 0.000 0.859 45 Q CB -0.337 28.498 28.738 0.161 0.000 0.920 45 Q HN 0.702 nan 8.270 nan 0.000 0.415 46 Y N -0.086 120.119 120.300 -0.158 0.000 2.286 46 Y HA 0.100 4.650 4.550 -0.000 0.000 0.293 46 Y C 2.023 177.967 175.900 0.074 0.000 1.124 46 Y CA 1.309 59.311 58.100 -0.163 0.000 1.178 46 Y CB -0.727 37.222 38.460 -0.851 0.000 1.010 46 Y HN 0.209 nan 8.280 nan 0.000 0.536 47 G N 0.494 109.330 108.800 0.060 0.000 2.446 47 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 47 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 47 G C 1.820 176.715 174.900 -0.008 0.000 1.168 47 G CA 0.971 45.879 45.100 -0.320 0.000 0.771 47 G HN 0.458 nan 8.290 nan 0.000 0.551 48 L N -0.985 120.372 121.223 0.223 0.000 2.056 48 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 48 L C 2.591 179.524 176.870 0.104 0.000 1.078 48 L CA 1.344 56.238 54.840 0.091 0.000 0.749 48 L CB -0.285 41.766 42.059 -0.013 0.000 0.901 48 L HN 0.376 nan 8.230 nan 0.000 0.433 49 Y N 0.537 120.900 120.300 0.104 0.000 2.097 49 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 49 Y C 2.289 178.290 175.900 0.169 0.000 1.152 49 Y CA 1.860 60.095 58.100 0.226 0.000 1.136 49 Y CB -0.363 38.240 38.460 0.237 0.000 0.975 49 Y HN 0.060 nan 8.280 nan 0.000 0.498 50 L N -0.227 120.942 121.223 -0.089 0.000 2.046 50 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 50 L C 2.829 179.564 176.870 -0.225 0.000 1.077 50 L CA 1.204 55.899 54.840 -0.242 0.000 0.747 50 L CB -1.098 40.749 42.059 -0.353 0.000 0.896 50 L HN 0.369 nan 8.230 nan 0.000 0.432 51 A N 0.044 122.748 122.820 -0.193 0.000 1.908 51 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 51 A C 2.207 179.668 177.584 -0.206 0.000 1.181 51 A CA 1.682 53.616 52.037 -0.172 0.000 0.627 51 A CB -0.663 18.267 19.000 -0.117 0.000 0.818 51 A HN 0.404 nan 8.150 nan 0.000 0.445 52 L N -3.095 117.970 121.223 -0.264 0.000 2.341 52 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 52 L C 1.713 178.119 176.870 -0.772 0.000 1.115 52 L CA 0.702 55.241 54.840 -0.502 0.000 0.820 52 L CB -0.033 41.661 42.059 -0.607 0.000 0.944 52 L HN 0.449 nan 8.230 nan 0.000 0.452 53 F N -2.121 117.639 119.950 -0.315 0.000 2.778 53 F HA 0.187 4.714 4.527 -0.000 0.000 0.314 53 F C 1.024 176.674 175.800 -0.250 0.000 1.073 53 F CA -0.526 57.274 58.000 -0.333 0.000 1.218 53 F CB 0.497 39.138 39.000 -0.598 0.000 1.037 53 F HN -0.142 nan 8.300 nan 0.000 0.594 54 Q N 1.343 121.083 119.800 -0.100 0.000 2.331 54 Q HA 0.158 4.498 4.340 -0.000 0.000 0.257 54 Q C 0.289 176.246 176.000 -0.071 0.000 0.957 54 Q CA 0.072 55.837 55.803 -0.064 0.000 0.923 54 Q CB 1.364 30.062 28.738 -0.067 0.000 1.212 54 Q HN 0.144 nan 8.270 nan 0.000 0.443 55 D N 2.955 123.329 120.400 -0.043 0.000 2.162 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 55 D C -0.216 176.060 176.300 -0.040 0.000 0.967 55 D CA 0.626 54.601 54.000 -0.043 0.000 0.840 55 D CB 0.255 41.040 40.800 -0.025 0.000 0.972 55 D HN 0.693 nan 8.370 nan 0.000 0.482 56 N N 0.465 119.147 118.700 -0.030 0.000 2.415 56 N HA -0.003 4.737 4.740 -0.000 0.000 0.250 56 N C 1.114 176.600 175.510 -0.040 0.000 1.127 56 N CA -0.427 52.607 53.050 -0.026 0.000 0.945 56 N CB 0.314 38.794 38.487 -0.012 0.000 1.196 56 N HN -0.031 nan 8.380 nan 0.000 0.499 57 I N 3.309 123.850 120.570 -0.048 0.000 2.208 57 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 57 I C 2.037 178.122 176.117 -0.053 0.000 1.097 57 I CA 0.978 62.240 61.300 -0.064 0.000 1.363 57 I CB -0.761 37.202 38.000 -0.062 0.000 1.051 57 I HN 0.458 nan 8.210 nan 0.000 0.413 58 V N 1.191 121.085 119.914 -0.033 0.000 2.287 58 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 58 V C 2.588 178.675 176.094 -0.013 0.000 1.053 58 V CA 2.090 64.378 62.300 -0.020 0.000 1.027 58 V CB -0.745 31.071 31.823 -0.012 0.000 0.646 58 V HN 0.324 nan 8.190 nan 0.000 0.447 59 K N 0.989 121.383 120.400 -0.009 0.000 2.155 59 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 59 K C 2.004 178.608 176.600 0.006 0.000 1.052 59 K CA 1.580 57.871 56.287 0.007 0.000 0.948 59 K CB -0.647 31.860 32.500 0.013 0.000 0.728 59 K HN 0.362 nan 8.250 nan 0.000 0.448 60 A N 1.041 123.843 122.820 -0.029 0.000 1.902 60 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 60 A C 2.019 179.571 177.584 -0.053 0.000 1.181 60 A CA 1.631 53.627 52.037 -0.069 0.000 0.623 60 A CB -0.431 18.486 19.000 -0.138 0.000 0.818 60 A HN 0.325 nan 8.150 nan 0.000 0.443 61 K N 0.102 120.471 120.400 -0.051 0.000 2.026 61 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 61 K C 2.494 179.125 176.600 0.052 0.000 1.048 61 K CA 1.806 58.075 56.287 -0.030 0.000 0.929 61 K CB -0.205 32.274 32.500 -0.035 0.000 0.713 61 K HN 0.684 nan 8.250 nan 0.000 0.439 62 S N 0.673 116.400 115.700 0.045 0.000 2.414 62 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 62 S C 1.498 176.159 174.600 0.102 0.000 1.022 62 S CA 1.067 59.304 58.200 0.062 0.000 0.958 62 S CB -0.097 63.127 63.200 0.039 0.000 0.797 62 S HN 0.125 nan 8.310 nan 0.000 0.493 63 D N 0.952 121.424 120.400 0.121 0.000 2.117 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 63 D C 1.440 177.928 176.300 0.313 0.000 0.987 63 D CA 0.917 55.037 54.000 0.200 0.000 0.829 63 D CB -0.468 40.455 40.800 0.206 0.000 0.961 63 D HN 0.453 nan 8.370 nan 0.000 0.460 64 F N 0.692 120.683 119.950 0.068 0.000 2.146 64 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 64 F C 2.562 178.446 175.800 0.139 0.000 1.096 64 F CA 1.136 59.188 58.000 0.087 0.000 1.275 64 F CB -0.327 38.552 39.000 -0.202 0.000 1.008 64 F HN -0.160 nan 8.300 nan 0.000 0.480 65 S N 0.064 115.875 115.700 0.186 0.000 2.374 65 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 65 S C 1.783 176.371 174.600 -0.021 0.000 1.037 65 S CA 2.008 60.248 58.200 0.066 0.000 1.024 65 S CB -0.549 62.690 63.200 0.066 0.000 0.861 65 S HN 0.455 nan 8.310 nan 0.000 0.456 66 D N 0.298 120.712 120.400 0.024 0.000 2.144 66 D HA -0.065 4.574 4.640 -0.000 0.000 0.199 66 D C 1.522 177.778 176.300 -0.073 0.000 0.984 66 D CA 0.865 54.853 54.000 -0.020 0.000 0.834 66 D CB -0.580 40.242 40.800 0.035 0.000 0.955 66 D HN 0.553 nan 8.370 nan 0.000 0.465 67 F N 2.033 121.886 119.950 -0.161 0.000 2.202 67 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 67 F C 1.913 177.491 175.800 -0.369 0.000 1.082 67 F CA 1.184 59.034 58.000 -0.249 0.000 1.313 67 F CB 0.115 38.953 39.000 -0.270 0.000 1.024 67 F HN -0.219 nan 8.300 nan 0.000 0.495 68 R N 0.580 120.724 120.500 -0.593 0.000 2.148 68 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 68 R C 2.372 178.248 176.300 -0.706 0.000 1.088 68 R CA 1.298 57.017 56.100 -0.635 0.000 0.985 68 R CB -1.462 28.669 30.300 -0.282 0.000 0.880 68 R HN 0.501 nan 8.270 nan 0.000 0.451 69 S N -0.306 115.052 115.700 -0.571 0.000 2.439 69 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 69 S C 1.910 176.048 174.600 -0.770 0.000 1.029 69 S CA 0.728 58.590 58.200 -0.564 0.000 0.946 69 S CB 0.030 63.055 63.200 -0.291 0.000 0.797 69 S HN 0.332 nan 8.310 nan 0.000 0.504 70 S N 0.563 115.852 115.700 -0.685 0.000 2.497 70 S HA 0.273 4.743 4.470 -0.000 0.000 0.218 70 S C 0.794 175.098 174.600 -0.493 0.000 1.023 70 S CA -0.085 57.819 58.200 -0.493 0.000 0.913 70 S CB -0.999 62.077 63.200 -0.207 0.000 0.800 70 S HN 0.495 nan 8.310 nan 0.000 0.505 71 F N 1.001 120.758 119.950 -0.322 0.000 3.021 71 F HA -0.200 4.327 4.527 -0.000 0.000 0.294 71 F C 0.221 176.130 175.800 0.182 0.000 0.761 71 F CA 0.736 58.563 58.000 -0.288 0.000 1.102 71 F CB -2.159 36.733 39.000 -0.180 0.000 1.380 71 F HN 0.301 nan 8.300 nan 0.000 0.387 72 E N 1.183 121.528 120.200 0.241 0.000 2.283 72 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 72 E C -0.045 176.719 176.600 0.272 0.000 1.027 72 E CA -0.256 56.271 56.400 0.211 0.000 0.843 72 E CB 1.233 30.965 29.700 0.053 0.000 1.062 72 E HN 0.262 nan 8.360 nan 0.000 0.401 73 F N -0.084 119.759 119.950 -0.177 0.000 3.052 73 F HA 0.645 5.172 4.527 -0.000 0.000 0.323 73 F C -1.874 173.669 175.800 -0.427 0.000 1.178 73 F CA -1.255 56.406 58.000 -0.564 0.000 0.892 73 F CB 1.537 39.781 39.000 -1.261 0.000 1.416 73 F HN 0.284 nan 8.300 nan 0.000 0.488 74 D N -0.870 119.197 120.400 -0.556 0.000 2.886 74 D HA 0.475 5.115 4.640 -0.000 0.000 0.216 74 D C -0.877 175.184 176.300 -0.398 0.000 1.256 74 D CA 0.066 53.782 54.000 -0.475 0.000 0.844 74 D CB 2.129 42.757 40.800 -0.288 0.000 1.669 74 D HN 0.946 nan 8.370 nan 0.000 0.513 75 T N 0.396 114.633 114.554 -0.528 0.000 3.442 75 T HA 0.259 4.608 4.350 -0.000 0.000 0.295 75 T C 0.189 174.477 174.700 -0.686 0.000 1.007 75 T CA -0.363 61.122 62.100 -1.026 0.000 0.962 75 T CB -0.039 68.608 68.868 -0.369 0.000 1.187 75 T HN 0.436 nan 8.240 nan 0.000 0.490 76 D N 1.185 121.308 120.400 -0.461 0.000 2.772 76 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 76 D C 1.299 177.503 176.300 -0.160 0.000 1.143 76 D CA 1.904 55.760 54.000 -0.240 0.000 0.700 76 D CB -1.480 39.218 40.800 -0.169 0.000 1.076 76 D HN 1.221 nan 8.370 nan 0.000 0.430 77 G N -0.312 108.394 108.800 -0.157 0.000 2.176 77 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.253 77 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.253 77 G C 0.241 175.110 174.900 -0.051 0.000 0.979 77 G CA 0.621 45.665 45.100 -0.094 0.000 0.641 77 G HN 0.493 nan 8.290 nan 0.000 0.530 78 K N 1.279 121.653 120.400 -0.044 0.000 2.285 78 K HA 0.529 4.848 4.320 -0.000 0.000 0.286 78 K C 1.093 177.735 176.600 0.070 0.000 1.072 78 K CA 0.060 56.371 56.287 0.040 0.000 0.913 78 K CB 1.375 33.941 32.500 0.110 0.000 1.067 78 K HN 0.299 nan 8.250 nan 0.000 0.479 79 G N 1.782 110.627 108.800 0.075 0.000 2.651 79 G HA2 0.020 3.980 3.960 -0.000 0.000 0.260 79 G HA3 0.020 3.980 3.960 -0.000 0.000 0.260 79 G C 0.916 175.894 174.900 0.129 0.000 1.216 79 G CA -0.626 44.531 45.100 0.095 0.000 0.913 79 G HN 0.640 nan 8.290 nan 0.000 0.535 80 L N -0.315 120.987 121.223 0.131 0.000 2.012 80 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 80 L C 2.996 179.938 176.870 0.120 0.000 1.073 80 L CA 2.209 57.129 54.840 0.132 0.000 0.748 80 L CB -0.257 41.873 42.059 0.117 0.000 0.891 80 L HN 0.839 nan 8.230 nan 0.000 0.431 81 K N 0.237 120.697 120.400 0.101 0.000 2.001 81 K HA -0.318 4.001 4.320 -0.000 0.000 0.214 81 K C 1.985 178.647 176.600 0.103 0.000 1.050 81 K CA 2.329 58.670 56.287 0.090 0.000 0.934 81 K CB -0.304 32.239 32.500 0.071 0.000 0.718 81 K HN 0.326 nan 8.250 nan 0.000 0.443 82 E N 0.334 120.598 120.200 0.107 0.000 2.085 82 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 82 E C 2.133 178.828 176.600 0.158 0.000 0.994 82 E CA 1.394 57.865 56.400 0.119 0.000 0.801 82 E CB -0.059 29.710 29.700 0.114 0.000 0.743 82 E HN 0.412 nan 8.360 nan 0.000 0.453 83 L N 0.053 121.386 121.223 0.183 0.000 2.109 83 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 83 L C 2.446 179.440 176.870 0.207 0.000 1.086 83 L CA 0.483 55.456 54.840 0.223 0.000 0.760 83 L CB -0.136 42.065 42.059 0.237 0.000 0.910 83 L HN 0.105 nan 8.230 nan 0.000 0.437 84 V N -0.402 119.627 119.914 0.192 0.000 2.379 84 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 84 V C 2.291 178.521 176.094 0.227 0.000 1.044 84 V CA 1.521 63.978 62.300 0.262 0.000 1.036 84 V CB -0.391 31.561 31.823 0.215 0.000 0.664 84 V HN 0.399 nan 8.190 nan 0.000 0.453 85 E N 0.106 120.390 120.200 0.139 0.000 2.097 85 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 85 E C 2.210 178.858 176.600 0.080 0.000 1.000 85 E CA 1.445 57.894 56.400 0.082 0.000 0.804 85 E CB -0.214 29.528 29.700 0.070 0.000 0.740 85 E HN 0.498 nan 8.360 nan 0.000 0.454 86 L N -0.555 120.744 121.223 0.128 0.000 2.017 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 86 L C 2.365 179.306 176.870 0.119 0.000 1.073 86 L CA 1.296 56.201 54.840 0.109 0.000 0.745 86 L CB -0.479 41.656 42.059 0.127 0.000 0.894 86 L HN 0.389 nan 8.230 nan 0.000 0.432 87 W N 0.913 122.186 121.300 -0.045 0.000 2.358 87 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 87 W C 2.567 179.053 176.519 -0.054 0.000 1.208 87 W CA 1.143 58.444 57.345 -0.073 0.000 1.274 87 W CB -0.284 29.112 29.460 -0.106 0.000 1.138 87 W HN 0.119 nan 8.180 nan 0.000 0.515 88 Q N 0.659 120.285 119.800 -0.290 0.000 2.234 88 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 88 Q C 1.703 177.538 176.000 -0.275 0.000 0.980 88 Q CA 1.624 57.160 55.803 -0.445 0.000 0.869 88 Q CB -0.665 27.925 28.738 -0.247 0.000 0.912 88 Q HN 0.452 nan 8.270 nan 0.000 0.436 89 K N 1.008 121.320 120.400 -0.147 0.000 2.616 89 K HA -0.075 4.245 4.320 -0.000 0.000 0.192 89 K C 0.099 176.639 176.600 -0.101 0.000 1.031 89 K CA 0.432 56.661 56.287 -0.095 0.000 1.004 89 K CB 0.124 32.599 32.500 -0.042 0.000 0.810 89 K HN 0.290 nan 8.250 nan 0.000 0.497 90 E N 0.915 121.019 120.200 -0.160 0.000 3.846 90 E HA 0.296 4.646 4.350 -0.000 0.000 0.216 90 E C -0.478 176.025 176.600 -0.161 0.000 1.092 90 E CA -0.091 56.242 56.400 -0.111 0.000 1.370 90 E CB 0.550 30.231 29.700 -0.032 0.000 1.227 90 E HN 0.089 nan 8.360 nan 0.000 0.442 91 I N 0.000 120.464 120.570 -0.176 0.000 2.984 91 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 91 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 91 I CB 0.000 37.836 38.000 -0.274 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494