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 3gi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.680 120.492 119.800 0.021 0.000 2.271 2 Q HA 0.696 5.037 4.340 0.001 0.000 0.258 2 Q C -1.117 174.900 176.000 0.029 0.000 0.936 2 Q CA -0.627 55.189 55.803 0.021 0.000 0.909 2 Q CB 0.966 29.723 28.738 0.032 0.000 1.253 2 Q HN 0.398 nan 8.270 nan 0.000 0.440 3 I N 3.926 124.508 120.570 0.020 0.000 2.410 3 I HA 0.272 4.443 4.170 0.001 0.000 0.286 3 I C 0.231 176.361 176.117 0.021 0.000 1.009 3 I CA -0.763 60.551 61.300 0.024 0.000 1.111 3 I CB 1.938 39.942 38.000 0.007 0.000 1.262 3 I HN 0.747 nan 8.210 nan 0.000 0.443 4 T N 3.463 118.053 114.554 0.059 0.000 2.788 4 T HA 0.513 4.863 4.350 0.001 0.000 0.280 4 T C 0.385 175.069 174.700 -0.027 0.000 0.984 4 T CA -0.532 61.592 62.100 0.040 0.000 0.972 4 T CB 1.344 70.377 68.868 0.275 0.000 1.039 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.305 120.786 121.223 -0.221 0.000 3.168 5 L HA 0.284 4.625 4.340 0.001 0.000 0.277 5 L C 1.389 178.106 176.870 -0.256 0.000 1.245 5 L CA -0.562 54.138 54.840 -0.233 0.000 1.035 5 L CB 0.067 41.955 42.059 -0.285 0.000 1.399 5 L HN 0.711 nan 8.230 nan 0.000 0.580 6 W N 1.840 123.135 121.300 -0.008 0.000 2.519 6 W HA 0.007 4.668 4.660 0.002 0.000 0.266 6 W C 1.205 177.718 176.519 -0.009 0.000 1.253 6 W CA 0.574 57.914 57.345 -0.009 0.000 1.274 6 W CB -0.063 29.393 29.460 -0.007 0.000 1.114 6 W HN 0.115 nan 8.180 nan 0.000 0.596 7 K N 0.809 121.312 120.400 0.171 0.000 2.295 7 K HA 0.538 4.859 4.320 0.001 0.000 0.239 7 K C -0.000 176.623 176.600 0.038 0.000 0.991 7 K CA -0.930 55.413 56.287 0.093 0.000 0.845 7 K CB 0.622 33.176 32.500 0.089 0.000 1.197 7 K HN -0.060 nan 8.250 nan 0.000 0.441 8 R N 2.011 122.525 120.500 0.022 0.000 2.538 8 R HA 0.088 4.429 4.340 0.001 0.000 0.282 8 R C -1.832 174.471 176.300 0.005 0.000 1.009 8 R CA -1.132 54.970 56.100 0.003 0.000 1.063 8 R CB 0.406 30.707 30.300 0.001 0.000 0.945 8 R HN 0.506 nan 8.270 nan 0.000 0.414 9 P HA 0.048 nan 4.420 nan 0.000 0.230 9 P C -0.740 176.557 177.300 -0.004 0.000 1.791 9 P CA 0.193 63.291 63.100 -0.005 0.000 1.020 9 P CB 0.046 31.736 31.700 -0.017 0.000 1.977 10 L N 2.239 123.463 121.223 0.002 0.000 2.326 10 L HA 0.434 4.774 4.340 0.001 0.000 0.278 10 L C 0.848 177.720 176.870 0.004 0.000 1.092 10 L CA -0.701 54.139 54.840 0.001 0.000 0.810 10 L CB 1.389 43.450 42.059 0.002 0.000 1.153 10 L HN 0.086 nan 8.230 nan 0.000 0.439 11 V N -0.789 119.127 119.914 0.002 0.000 3.102 11 V HA 0.590 4.711 4.120 0.001 0.000 0.312 11 V C -0.117 175.980 176.094 0.005 0.000 1.135 11 V CA -0.684 61.620 62.300 0.006 0.000 1.022 11 V CB 1.858 33.685 31.823 0.007 0.000 1.056 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 4.508 119.067 114.554 0.009 0.000 2.817 12 T HA 0.640 4.991 4.350 0.001 0.000 0.293 12 T C 0.037 174.742 174.700 0.009 0.000 0.964 12 T CA 0.100 62.204 62.100 0.007 0.000 1.085 12 T CB 0.392 69.264 68.868 0.007 0.000 0.921 12 T HN 0.922 nan 8.240 nan 0.000 0.502 13 I N 0.600 121.172 120.570 0.003 0.000 2.693 13 I HA 0.762 4.932 4.170 0.001 0.000 0.303 13 I C -0.315 175.801 176.117 -0.002 0.000 1.025 13 I CA -1.456 59.845 61.300 0.003 0.000 1.086 13 I CB 2.024 40.023 38.000 -0.002 0.000 1.268 13 I HN 0.435 nan 8.210 nan 0.000 0.440 14 R N 5.656 126.155 120.500 -0.001 0.000 2.393 14 R HA 0.742 5.083 4.340 0.001 0.000 0.315 14 R C -1.855 174.437 176.300 -0.012 0.000 0.952 14 R CA -0.626 55.469 56.100 -0.007 0.000 0.842 14 R CB 1.660 31.958 30.300 -0.004 0.000 1.163 14 R HN 0.945 nan 8.270 nan 0.000 0.450 15 I N 3.756 124.313 120.570 -0.022 0.000 2.548 15 I HA 0.353 4.523 4.170 0.001 0.000 0.287 15 I C 0.320 176.414 176.117 -0.038 0.000 1.103 15 I CA 0.033 61.314 61.300 -0.032 0.000 1.049 15 I CB 1.857 39.831 38.000 -0.043 0.000 1.232 15 I HN 0.944 nan 8.210 nan 0.000 0.429 16 G N 4.729 113.508 108.800 -0.035 0.000 2.283 16 G HA2 -0.164 3.797 3.960 0.001 0.000 0.280 16 G HA3 -0.164 3.797 3.960 0.001 0.000 0.280 16 G C 1.042 175.926 174.900 -0.026 0.000 1.029 16 G CA 0.485 45.564 45.100 -0.035 0.000 0.840 16 G HN 2.058 nan 8.290 nan 0.000 0.505 17 G N -2.283 106.505 108.800 -0.020 0.000 2.168 17 G HA2 -0.215 3.745 3.960 0.001 0.000 0.263 17 G HA3 -0.215 3.745 3.960 0.001 0.000 0.263 17 G C 0.271 175.160 174.900 -0.017 0.000 0.977 17 G CA 1.146 46.237 45.100 -0.016 0.000 0.659 17 G HN 1.238 nan 8.290 nan 0.000 0.533 18 Q N -0.241 119.546 119.800 -0.022 0.000 2.274 18 Q HA 0.693 5.033 4.340 0.001 0.000 0.260 18 Q C 0.289 176.278 176.000 -0.020 0.000 0.974 18 Q CA -0.520 55.270 55.803 -0.023 0.000 0.876 18 Q CB 1.875 30.594 28.738 -0.031 0.000 1.297 18 Q HN 0.415 nan 8.270 nan 0.000 0.446 19 L N 1.921 123.134 121.223 -0.016 0.000 2.295 19 L HA 0.531 4.871 4.340 0.001 0.000 0.285 19 L C 0.161 177.023 176.870 -0.014 0.000 1.035 19 L CA -0.397 54.435 54.840 -0.012 0.000 0.806 19 L CB 0.928 42.982 42.059 -0.008 0.000 1.214 19 L HN 0.350 nan 8.230 nan 0.000 0.426 20 K N 2.107 122.498 120.400 -0.014 0.000 2.482 20 K HA 0.484 4.805 4.320 0.001 0.000 0.257 20 K C -1.190 175.404 176.600 -0.010 0.000 0.969 20 K CA -1.042 55.236 56.287 -0.015 0.000 0.842 20 K CB 2.470 34.958 32.500 -0.022 0.000 1.359 20 K HN 0.343 nan 8.250 nan 0.000 0.441 21 E N 0.875 121.069 120.200 -0.010 0.000 2.216 21 E HA 0.548 4.899 4.350 0.001 0.000 0.279 21 E C -1.000 175.595 176.600 -0.010 0.000 0.997 21 E CA -0.503 55.893 56.400 -0.007 0.000 0.817 21 E CB 1.891 31.588 29.700 -0.005 0.000 1.096 21 E HN 0.656 nan 8.360 nan 0.000 0.393 22 A N 2.480 125.295 122.820 -0.008 0.000 2.539 22 A HA 0.543 4.863 4.320 0.001 0.000 0.296 22 A C -1.403 176.175 177.584 -0.010 0.000 1.073 22 A CA -0.739 51.292 52.037 -0.011 0.000 0.700 22 A CB 1.221 20.214 19.000 -0.012 0.000 1.296 22 A HN 0.434 nan 8.150 nan 0.000 0.405 23 L N 1.891 123.106 121.223 -0.013 0.000 2.265 23 L HA 0.515 4.855 4.340 0.001 0.000 0.288 23 L C -0.649 176.211 176.870 -0.017 0.000 1.058 23 L CA -0.219 54.613 54.840 -0.015 0.000 0.809 23 L CB 0.561 42.609 42.059 -0.017 0.000 1.179 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 L N 5.175 126.388 121.223 -0.018 0.000 2.456 24 L HA 0.223 4.564 4.340 0.001 0.000 0.277 24 L C -0.284 176.571 176.870 -0.025 0.000 1.124 24 L CA 0.123 54.950 54.840 -0.021 0.000 0.880 24 L CB 0.105 42.150 42.059 -0.024 0.000 1.192 24 L HN 0.596 nan 8.230 nan 0.000 0.463 25 D N 2.018 122.403 120.400 -0.024 0.000 2.408 25 D HA 0.096 4.736 4.640 0.001 0.000 0.261 25 D C 1.202 177.487 176.300 -0.025 0.000 1.190 25 D CA -0.351 53.634 54.000 -0.026 0.000 0.910 25 D CB 1.256 42.041 40.800 -0.026 0.000 1.097 25 D HN 0.585 nan 8.370 nan 0.000 0.522 26 T N -0.629 113.910 114.554 -0.026 0.000 2.962 26 T HA -0.008 4.342 4.350 0.001 0.000 0.270 26 T C 1.772 176.459 174.700 -0.021 0.000 1.088 26 T CA 0.767 62.854 62.100 -0.021 0.000 1.127 26 T CB 0.016 68.873 68.868 -0.019 0.000 0.883 26 T HN 0.274 nan 8.240 nan 0.000 0.493 27 G N 0.751 109.535 108.800 -0.026 0.000 2.848 27 G HA2 0.464 4.424 3.960 0.001 0.000 0.208 27 G HA3 0.464 4.424 3.960 0.001 0.000 0.208 27 G C 0.418 175.301 174.900 -0.028 0.000 1.152 27 G CA 0.042 45.125 45.100 -0.027 0.000 0.789 27 G HN 0.834 nan 8.290 nan 0.000 0.531 28 A N 0.357 123.161 122.820 -0.026 0.000 2.271 28 A HA 0.536 4.857 4.320 0.001 0.000 0.317 28 A C 0.644 178.216 177.584 -0.020 0.000 1.245 28 A CA -0.503 51.518 52.037 -0.028 0.000 0.857 28 A CB 0.919 19.902 19.000 -0.028 0.000 1.175 28 A HN 0.030 nan 8.150 nan 0.000 0.512 29 D N 0.927 121.315 120.400 -0.020 0.000 2.144 29 D HA -0.062 4.579 4.640 0.001 0.000 0.199 29 D C -0.119 176.177 176.300 -0.007 0.000 0.984 29 D CA 1.674 55.668 54.000 -0.011 0.000 0.834 29 D CB 0.235 41.030 40.800 -0.009 0.000 0.955 29 D HN 0.601 nan 8.370 nan 0.000 0.465 30 D N -0.551 119.843 120.400 -0.010 0.000 2.457 30 D HA 0.213 4.854 4.640 0.001 0.000 0.240 30 D C -0.418 175.879 176.300 -0.005 0.000 1.041 30 D CA -0.309 53.689 54.000 -0.002 0.000 0.861 30 D CB 1.734 42.534 40.800 0.000 0.000 1.394 30 D HN -0.254 nan 8.370 nan 0.000 0.473 31 T N 0.854 115.410 114.554 0.003 0.000 2.779 31 T HA 0.361 4.711 4.350 0.001 0.000 0.296 31 T C 0.086 174.788 174.700 0.004 0.000 0.938 31 T CA -0.288 61.813 62.100 0.001 0.000 1.119 31 T CB 0.497 69.369 68.868 0.006 0.000 0.891 31 T HN 0.042 nan 8.240 nan 0.000 0.526 32 V N 5.666 125.576 119.914 -0.006 0.000 2.525 32 V HA 0.478 4.599 4.120 0.001 0.000 0.299 32 V C -0.288 175.797 176.094 -0.015 0.000 1.034 32 V CA -0.895 61.400 62.300 -0.007 0.000 0.863 32 V CB 1.520 33.333 31.823 -0.016 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.423 33 L N 2.917 124.130 121.223 -0.017 0.000 2.334 33 L HA 0.603 4.944 4.340 0.001 0.000 0.273 33 L C 0.516 177.366 176.870 -0.034 0.000 1.013 33 L CA -0.751 54.072 54.840 -0.029 0.000 0.816 33 L CB 2.027 44.062 42.059 -0.041 0.000 1.278 33 L HN 0.607 nan 8.230 nan 0.000 0.431 34 E N 0.711 120.890 120.200 -0.035 0.000 2.425 34 E HA -0.036 4.315 4.350 0.001 0.000 0.258 34 E C -0.346 176.225 176.600 -0.048 0.000 1.151 34 E CA -0.267 56.111 56.400 -0.037 0.000 0.958 34 E CB 0.512 30.192 29.700 -0.032 0.000 0.968 34 E HN 0.384 nan 8.360 nan 0.000 0.451 35 E N 2.088 122.259 120.200 -0.048 0.000 2.765 35 E HA -0.072 4.279 4.350 0.001 0.000 0.256 35 E C -0.705 175.854 176.600 -0.068 0.000 0.935 35 E CA 0.949 57.313 56.400 -0.060 0.000 0.954 35 E CB 0.015 29.684 29.700 -0.052 0.000 0.908 35 E HN 0.442 nan 8.360 nan 0.000 0.500 36 M N 1.757 121.303 119.600 -0.091 0.000 2.732 36 M HA 0.421 4.902 4.480 0.001 0.000 0.272 36 M C -1.412 174.809 176.300 -0.131 0.000 1.203 36 M CA -0.860 54.380 55.300 -0.101 0.000 0.841 36 M CB 1.462 33.996 32.600 -0.108 0.000 1.685 36 M HN 0.194 nan 8.290 nan 0.000 0.492 37 N N 1.177 119.809 118.700 -0.115 0.000 2.444 37 N HA 0.685 5.426 4.740 0.001 0.000 0.271 37 N C -1.549 173.849 175.510 -0.187 0.000 1.069 37 N CA -0.413 52.568 53.050 -0.116 0.000 0.965 37 N CB 1.267 39.720 38.487 -0.056 0.000 1.092 37 N HN 0.418 nan 8.380 nan 0.000 0.476 38 L N 2.877 123.924 121.223 -0.293 0.000 2.370 38 L HA 0.625 4.966 4.340 0.001 0.000 0.266 38 L C -2.090 174.719 176.870 -0.103 0.000 1.002 38 L CA -1.935 52.685 54.840 -0.367 0.000 0.818 38 L CB 2.058 43.575 42.059 -0.903 0.000 1.325 38 L HN 0.390 nan 8.230 nan 0.000 0.418 39 P HA 0.500 nan 4.420 nan 0.000 0.276 39 P C -0.080 177.359 177.300 0.232 0.000 1.252 39 P CA 0.100 63.268 63.100 0.113 0.000 0.802 39 P CB 1.276 33.013 31.700 0.061 0.000 1.035 40 G N -1.455 107.485 108.800 0.233 0.000 2.685 40 G HA2 0.275 4.236 3.960 0.001 0.000 0.387 40 G HA3 0.275 4.236 3.960 0.001 0.000 0.387 40 G C -0.381 174.681 174.900 0.271 0.000 1.324 40 G CA -0.270 44.961 45.100 0.218 0.000 0.878 40 G HN 0.706 nan 8.290 nan 0.000 0.527 41 K N -0.043 120.440 120.400 0.138 0.000 2.326 41 K HA 0.632 4.953 4.320 0.001 0.000 0.275 41 K C 0.488 177.082 176.600 -0.009 0.000 1.018 41 K CA 0.802 57.092 56.287 0.004 0.000 0.962 41 K CB 0.434 32.897 32.500 -0.063 0.000 0.953 41 K HN 1.816 nan 8.250 nan 0.000 0.475 42 W N -1.695 119.441 121.300 -0.272 0.000 2.975 42 W HA 0.767 5.427 4.660 0.001 0.000 0.342 42 W C -0.428 175.933 176.519 -0.263 0.000 1.168 42 W CA -0.807 56.245 57.345 -0.488 0.000 1.141 42 W CB 0.592 29.416 29.460 -1.059 0.000 1.445 42 W HN 0.794 nan 8.180 nan 0.000 0.560 43 K N 1.734 122.146 120.400 0.020 0.000 2.345 43 K HA 0.643 4.963 4.320 0.001 0.000 0.255 43 K C -3.029 173.696 176.600 0.208 0.000 0.934 43 K CA -1.741 54.529 56.287 -0.028 0.000 0.801 43 K CB 0.916 33.398 32.500 -0.031 0.000 1.137 43 K HN 0.280 nan 8.250 nan 0.000 0.424 44 P HA 0.352 nan 4.420 nan 0.000 0.268 44 P C -0.397 176.984 177.300 0.134 0.000 1.204 44 P CA 0.034 63.285 63.100 0.250 0.000 0.768 44 P CB 0.891 32.694 31.700 0.171 0.000 0.842 45 K N 2.182 122.658 120.400 0.128 0.000 2.512 45 K HA 0.772 5.093 4.320 0.001 0.000 0.263 45 K C -0.931 175.727 176.600 0.097 0.000 0.966 45 K CA -0.693 55.650 56.287 0.094 0.000 0.851 45 K CB 1.517 34.065 32.500 0.081 0.000 1.395 45 K HN 0.464 nan 8.250 nan 0.000 0.440 46 M N 2.000 121.666 119.600 0.109 0.000 2.393 46 M HA 0.699 5.179 4.480 0.001 0.000 0.316 46 M C -0.435 175.966 176.300 0.168 0.000 1.087 46 M CA -1.079 54.312 55.300 0.151 0.000 0.937 46 M CB 1.563 34.275 32.600 0.187 0.000 1.668 46 M HN 0.787 nan 8.290 nan 0.000 0.438 47 I N -1.060 119.576 120.570 0.110 0.000 2.934 47 I HA 0.997 5.168 4.170 0.001 0.000 0.306 47 I C -0.333 175.534 176.117 -0.418 0.000 1.110 47 I CA -0.849 60.424 61.300 -0.045 0.000 1.019 47 I CB 2.190 40.153 38.000 -0.062 0.000 1.227 47 I HN 0.655 nan 8.210 nan 0.000 0.434 48 G N 1.279 109.558 108.800 -0.869 0.000 2.461 48 G HA2 0.792 4.753 3.960 0.001 0.000 0.329 48 G HA3 0.792 4.753 3.960 0.001 0.000 0.329 48 G C -0.614 173.914 174.900 -0.620 0.000 1.170 48 G CA -0.510 43.664 45.100 -1.544 0.000 0.935 48 G HN 1.149 nan 8.290 nan 0.000 0.492 49 G N -1.122 107.402 108.800 -0.461 0.000 2.682 49 G HA2 0.394 4.355 3.960 0.001 0.000 0.303 49 G HA3 0.394 4.355 3.960 0.001 0.000 0.303 49 G C 0.588 175.406 174.900 -0.137 0.000 1.341 49 G CA -0.474 44.495 45.100 -0.220 0.000 0.784 49 G HN 0.649 nan 8.290 nan 0.000 0.497 50 I N 0.128 120.650 120.570 -0.080 0.000 2.454 50 I HA 0.025 4.195 4.170 0.001 0.000 0.254 50 I C 2.114 178.219 176.117 -0.021 0.000 1.156 50 I CA 1.772 63.047 61.300 -0.042 0.000 1.433 50 I CB 0.146 38.126 38.000 -0.033 0.000 1.082 50 I HN 0.525 nan 8.210 nan 0.000 0.432 51 G N -0.269 108.516 108.800 -0.025 0.000 3.126 51 G HA2 0.484 4.444 3.960 0.001 0.000 0.224 51 G HA3 0.484 4.444 3.960 0.001 0.000 0.224 51 G C 0.511 175.428 174.900 0.029 0.000 1.142 51 G CA 0.481 45.582 45.100 0.001 0.000 0.759 51 G HN 0.633 nan 8.290 nan 0.000 0.550 52 G N -0.836 107.984 108.800 0.033 0.000 2.293 52 G HA2 0.199 4.159 3.960 0.001 0.000 0.282 52 G HA3 0.199 4.159 3.960 0.001 0.000 0.282 52 G C -1.437 173.512 174.900 0.083 0.000 1.299 52 G CA -1.089 44.100 45.100 0.147 0.000 1.018 52 G HN 0.139 nan 8.290 nan 0.000 0.478 53 F N 0.768 120.720 119.950 0.004 0.000 2.492 53 F HA 0.831 5.358 4.527 0.000 0.000 0.327 53 F C 0.970 176.774 175.800 0.006 0.000 1.079 53 F CA -0.513 57.491 58.000 0.006 0.000 0.967 53 F CB 1.849 40.853 39.000 0.007 0.000 1.169 53 F HN 0.640 nan 8.300 nan 0.000 0.472 54 I N -0.999 119.641 120.570 0.117 0.000 3.042 54 I HA 0.624 4.795 4.170 0.001 0.000 0.310 54 I C -1.393 174.776 176.117 0.086 0.000 1.117 54 I CA -1.233 60.112 61.300 0.075 0.000 1.003 54 I CB 2.405 40.415 38.000 0.017 0.000 1.228 54 I HN 0.374 nan 8.210 nan 0.000 0.443 55 K N 2.899 123.338 120.400 0.065 0.000 2.172 55 K HA 0.680 5.001 4.320 0.001 0.000 0.276 55 K C -0.691 175.930 176.600 0.036 0.000 1.013 55 K CA -0.698 55.627 56.287 0.063 0.000 0.913 55 K CB 2.052 34.589 32.500 0.062 0.000 1.055 55 K HN 0.583 nan 8.250 nan 0.000 0.461 56 V N -0.676 119.263 119.914 0.042 0.000 3.130 56 V HA 0.580 4.700 4.120 0.001 0.000 0.310 56 V C -0.902 175.204 176.094 0.020 0.000 1.158 56 V CA -1.359 60.950 62.300 0.015 0.000 1.029 56 V CB 1.943 33.780 31.823 0.023 0.000 1.057 56 V HN 0.675 nan 8.190 nan 0.000 0.436 57 R N 1.551 122.022 120.500 -0.048 0.000 2.294 57 R HA 0.503 4.843 4.340 0.001 0.000 0.319 57 R C -0.731 175.578 176.300 0.016 0.000 0.984 57 R CA -0.465 55.581 56.100 -0.090 0.000 0.861 57 R CB 1.888 31.825 30.300 -0.604 0.000 1.104 57 R HN 0.898 nan 8.270 nan 0.000 0.451 58 Q N 3.494 123.324 119.800 0.051 0.000 2.340 58 Q HA 0.209 4.550 4.340 0.001 0.000 0.259 58 Q C -1.465 174.518 176.000 -0.029 0.000 0.964 58 Q CA -0.478 55.362 55.803 0.062 0.000 0.900 58 Q CB 0.719 29.498 28.738 0.070 0.000 1.228 58 Q HN 0.512 nan 8.270 nan 0.000 0.449 59 Y N 2.388 122.755 120.300 0.112 0.000 2.331 59 Y HA 0.319 4.870 4.550 0.001 0.000 0.338 59 Y C -0.192 175.751 175.900 0.072 0.000 0.992 59 Y CA -0.761 57.406 58.100 0.111 0.000 1.121 59 Y CB 1.431 39.938 38.460 0.078 0.000 1.184 59 Y HN 0.575 nan 8.280 nan 0.000 0.469 60 D N 2.749 123.264 120.400 0.192 0.000 2.217 60 D HA 0.180 4.821 4.640 0.001 0.000 0.248 60 D C -0.310 176.057 176.300 0.113 0.000 1.008 60 D CA -0.228 53.845 54.000 0.122 0.000 0.914 60 D CB 1.210 42.056 40.800 0.077 0.000 1.182 60 D HN 0.469 nan 8.370 nan 0.000 0.451 61 Q N 0.249 120.097 119.800 0.079 0.000 2.463 61 Q HA -0.162 4.179 4.340 0.001 0.000 0.299 61 Q C -0.633 175.404 176.000 0.061 0.000 1.353 61 Q CA 0.636 56.476 55.803 0.061 0.000 0.828 61 Q CB -1.237 27.533 28.738 0.053 0.000 1.157 61 Q HN 0.421 nan 8.270 nan 0.000 0.436 62 I N 1.381 121.987 120.570 0.060 0.000 2.321 62 I HA 0.289 4.460 4.170 0.001 0.000 0.291 62 I C -1.898 174.233 176.117 0.022 0.000 0.998 62 I CA -2.406 58.917 61.300 0.039 0.000 1.227 62 I CB 1.052 39.069 38.000 0.028 0.000 1.368 62 I HN -0.131 nan 8.210 nan 0.000 0.466 63 P HA 0.367 nan 4.420 nan 0.000 0.276 63 P C -0.587 176.715 177.300 0.003 0.000 1.235 63 P CA 0.057 63.164 63.100 0.011 0.000 0.772 63 P CB 0.672 32.377 31.700 0.008 0.000 0.871 64 I N 1.806 122.381 120.570 0.008 0.000 2.533 64 I HA 0.302 4.473 4.170 0.001 0.000 0.290 64 I C 0.203 176.330 176.117 0.016 0.000 1.056 64 I CA -0.805 60.499 61.300 0.006 0.000 1.057 64 I CB 2.583 40.586 38.000 0.004 0.000 1.240 64 I HN 0.263 nan 8.210 nan 0.000 0.423 65 E N 7.055 127.264 120.200 0.015 0.000 2.109 65 E HA 0.494 4.845 4.350 0.001 0.000 0.278 65 E C -1.289 175.332 176.600 0.035 0.000 0.954 65 E CA -0.549 55.868 56.400 0.027 0.000 0.779 65 E CB 1.156 30.865 29.700 0.015 0.000 1.093 65 E HN 0.480 nan 8.360 nan 0.000 0.401 66 I N 4.932 125.538 120.570 0.060 0.000 2.359 66 I HA 0.155 4.326 4.170 0.001 0.000 0.284 66 I C 0.067 176.240 176.117 0.092 0.000 1.018 66 I CA -0.657 60.675 61.300 0.054 0.000 1.173 66 I CB 1.260 39.282 38.000 0.037 0.000 1.326 66 I HN 0.763 nan 8.210 nan 0.000 0.462 67 C N 5.702 125.045 119.300 0.072 0.000 4.268 67 C HA -0.190 4.270 4.460 0.001 0.000 0.299 67 C C 1.628 176.713 174.990 0.158 0.000 1.429 67 C CA 0.810 59.885 59.018 0.095 0.000 2.018 67 C CB -2.223 25.566 27.740 0.082 0.000 1.277 67 C HN 1.295 nan 8.230 nan 0.000 0.767 68 G N -1.085 107.770 108.800 0.091 0.000 2.199 68 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 68 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 68 G C -0.065 174.800 174.900 -0.058 0.000 0.982 68 G CA 0.567 45.676 45.100 0.016 0.000 0.632 68 G HN 0.924 nan 8.290 nan 0.000 0.529 69 H N 1.265 120.336 119.070 0.001 0.000 2.489 69 H HA 0.593 5.150 4.556 0.001 0.000 0.322 69 H C 0.608 175.937 175.328 0.001 0.000 1.091 69 H CA 0.280 56.329 56.048 0.001 0.000 1.291 69 H CB 1.369 31.132 29.762 0.002 0.000 1.436 69 H HN 0.571 nan 8.280 nan 0.000 0.480 70 K N 1.657 122.103 120.400 0.077 0.000 2.234 70 K HA 0.660 4.981 4.320 0.001 0.000 0.282 70 K C -0.418 176.214 176.600 0.055 0.000 1.039 70 K CA -0.270 56.044 56.287 0.046 0.000 0.928 70 K CB 0.992 33.502 32.500 0.017 0.000 1.039 70 K HN 0.760 nan 8.250 nan 0.000 0.470 71 A N 1.553 124.397 122.820 0.041 0.000 2.454 71 A HA 0.907 5.227 4.320 0.001 0.000 0.302 71 A C -0.931 176.669 177.584 0.026 0.000 1.079 71 A CA -0.713 51.344 52.037 0.034 0.000 0.731 71 A CB 1.025 20.044 19.000 0.032 0.000 1.299 71 A HN 0.743 nan 8.150 nan 0.000 0.413 72 I N 1.266 121.851 120.570 0.026 0.000 2.529 72 I HA 0.623 4.793 4.170 0.001 0.000 0.284 72 I C 0.351 176.486 176.117 0.029 0.000 1.088 72 I CA -0.120 61.195 61.300 0.026 0.000 1.062 72 I CB 1.962 39.977 38.000 0.025 0.000 1.218 72 I HN 0.967 nan 8.210 nan 0.000 0.442 73 G N 3.195 112.016 108.800 0.034 0.000 2.494 73 G HA2 0.366 4.327 3.960 0.001 0.000 0.308 73 G HA3 0.366 4.327 3.960 0.001 0.000 0.308 73 G C -1.239 173.693 174.900 0.052 0.000 1.263 73 G CA -0.446 44.677 45.100 0.039 0.000 0.840 73 G HN 0.260 nan 8.290 nan 0.000 0.479 74 T N 0.484 115.070 114.554 0.053 0.000 2.851 74 T HA 0.499 4.849 4.350 0.001 0.000 0.298 74 T C -0.239 174.503 174.700 0.071 0.000 0.977 74 T CA 0.081 62.224 62.100 0.072 0.000 1.126 74 T CB 1.215 70.120 68.868 0.061 0.000 0.916 74 T HN 0.521 nan 8.240 nan 0.000 0.529 75 V N 5.369 125.345 119.914 0.105 0.000 2.483 75 V HA 0.413 4.533 4.120 0.001 0.000 0.297 75 V C -0.187 175.992 176.094 0.143 0.000 1.027 75 V CA -0.891 61.463 62.300 0.089 0.000 0.855 75 V CB 1.543 33.397 31.823 0.051 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 5.186 126.465 121.223 0.092 0.000 2.307 76 L HA 0.681 5.022 4.340 0.001 0.000 0.282 76 L C -0.564 176.345 176.870 0.065 0.000 1.051 76 L CA -0.747 54.148 54.840 0.093 0.000 0.804 76 L CB 1.697 43.786 42.059 0.051 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 2.094 122.053 119.914 0.076 0.000 2.448 77 V HA 0.941 5.062 4.120 0.001 0.000 0.295 77 V C 0.374 176.456 176.094 -0.020 0.000 1.025 77 V CA -0.212 62.098 62.300 0.016 0.000 0.859 77 V CB 1.280 33.114 31.823 0.018 0.000 0.988 77 V HN 1.023 nan 8.190 nan 0.000 0.431 78 G N 5.111 113.894 108.800 -0.030 0.000 2.321 78 G HA2 0.405 4.365 3.960 0.001 0.000 0.296 78 G HA3 0.405 4.365 3.960 0.001 0.000 0.296 78 G C -3.117 171.766 174.900 -0.028 0.000 1.287 78 G CA -0.495 44.586 45.100 -0.032 0.000 0.846 78 G HN 0.392 nan 8.290 nan 0.000 0.508 79 P HA 0.179 nan 4.420 nan 0.000 0.225 79 P C 0.404 177.691 177.300 -0.021 0.000 1.768 79 P CA 0.279 63.368 63.100 -0.019 0.000 0.943 79 P CB -0.287 31.406 31.700 -0.012 0.000 1.936 80 T N 2.153 116.692 114.554 -0.024 0.000 2.919 80 T HA 0.163 4.513 4.350 0.001 0.000 0.302 80 T C -0.860 173.826 174.700 -0.024 0.000 1.031 80 T CA -1.542 60.542 62.100 -0.027 0.000 1.127 80 T CB 0.409 69.260 68.868 -0.028 0.000 0.952 80 T HN 0.094 nan 8.240 nan 0.000 0.540 81 P HA 0.035 nan 4.420 nan 0.000 0.220 81 P C 0.216 177.504 177.300 -0.019 0.000 1.148 81 P CA 0.818 63.907 63.100 -0.019 0.000 0.803 81 P CB -0.173 31.516 31.700 -0.019 0.000 0.782 82 V N -4.832 115.069 119.914 -0.021 0.000 3.178 82 V HA 0.478 4.599 4.120 0.001 0.000 0.302 82 V C -0.942 175.139 176.094 -0.021 0.000 1.262 82 V CA -1.517 60.771 62.300 -0.019 0.000 1.030 82 V CB 1.484 33.296 31.823 -0.017 0.000 1.074 82 V HN -0.233 nan 8.190 nan 0.000 0.438 83 N N 3.165 121.853 118.700 -0.020 0.000 2.447 83 N HA 0.409 5.149 4.740 0.001 0.000 0.263 83 N C -0.293 175.205 175.510 -0.019 0.000 1.226 83 N CA 0.372 53.410 53.050 -0.021 0.000 0.906 83 N CB 0.724 39.199 38.487 -0.021 0.000 1.060 83 N HN 0.960 nan 8.380 nan 0.000 0.468 84 I N -0.835 119.723 120.570 -0.019 0.000 2.498 84 I HA 0.472 4.643 4.170 0.001 0.000 0.290 84 I C -0.774 175.333 176.117 -0.016 0.000 1.032 84 I CA -0.991 60.297 61.300 -0.019 0.000 1.073 84 I CB 1.695 39.681 38.000 -0.023 0.000 1.251 84 I HN 0.046 nan 8.210 nan 0.000 0.426 85 I N 5.485 126.046 120.570 -0.015 0.000 2.297 85 I HA 0.457 4.628 4.170 0.001 0.000 0.291 85 I C 0.954 177.063 176.117 -0.014 0.000 1.033 85 I CA 0.075 61.368 61.300 -0.012 0.000 1.253 85 I CB 0.480 38.473 38.000 -0.011 0.000 1.396 85 I HN 0.878 nan 8.210 nan 0.000 0.476 86 G N 5.723 114.516 108.800 -0.010 0.000 2.557 86 G HA2 0.382 4.343 3.960 0.001 0.000 0.302 86 G HA3 0.382 4.343 3.960 0.001 0.000 0.302 86 G C 0.870 175.765 174.900 -0.008 0.000 1.311 86 G CA -0.544 44.549 45.100 -0.011 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.122 120.617 120.500 -0.008 0.000 2.152 87 R HA -0.134 4.206 4.340 0.001 0.000 0.232 87 R C 2.414 178.713 176.300 -0.001 0.000 1.117 87 R CA 1.395 57.491 56.100 -0.006 0.000 0.981 87 R CB -0.174 30.123 30.300 -0.005 0.000 0.870 87 R HN 0.715 nan 8.270 nan 0.000 0.451 88 N N 1.281 119.982 118.700 0.003 0.000 2.205 88 N HA -0.201 4.539 4.740 0.001 0.000 0.186 88 N C 1.534 177.049 175.510 0.009 0.000 1.015 88 N CA 1.520 54.575 53.050 0.008 0.000 0.862 88 N CB -0.251 38.244 38.487 0.013 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.240 120.987 121.223 0.006 0.000 2.470 89 L HA 0.214 4.555 4.340 0.001 0.000 0.219 89 L C 2.480 179.349 176.870 -0.001 0.000 1.071 89 L CA -0.011 54.833 54.840 0.007 0.000 0.850 89 L CB -0.144 41.919 42.059 0.008 0.000 1.040 89 L HN -0.005 nan 8.230 nan 0.000 0.475 90 L N 0.271 121.489 121.223 -0.008 0.000 2.042 90 L HA -0.202 4.139 4.340 0.001 0.000 0.210 90 L C 2.857 179.715 176.870 -0.019 0.000 1.076 90 L CA 2.039 56.867 54.840 -0.019 0.000 0.749 90 L CB -0.998 41.049 42.059 -0.021 0.000 0.893 90 L HN 0.456 nan 8.230 nan 0.000 0.432 91 T N -3.225 111.323 114.554 -0.009 0.000 2.788 91 T HA -0.250 4.100 4.350 0.001 0.000 0.268 91 T C 1.764 176.464 174.700 0.000 0.000 1.044 91 T CA 1.153 63.250 62.100 -0.005 0.000 1.139 91 T CB -0.348 68.520 68.868 0.000 0.000 0.867 91 T HN 0.387 nan 8.240 nan 0.000 0.454 92 Q N 1.058 120.862 119.800 0.006 0.000 2.124 92 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 92 Q C 2.442 178.458 176.000 0.026 0.000 0.977 92 Q CA 1.616 57.430 55.803 0.018 0.000 0.850 92 Q CB -0.503 28.249 28.738 0.023 0.000 0.901 92 Q HN 0.866 nan 8.270 nan 0.000 0.429 93 I N -3.714 116.862 120.570 0.010 0.000 3.684 93 I HA 0.314 4.485 4.170 0.001 0.000 0.304 93 I C 0.837 176.917 176.117 -0.061 0.000 1.278 93 I CA 0.600 61.899 61.300 -0.002 0.000 1.272 93 I CB -0.115 37.858 38.000 -0.044 0.000 1.029 93 I HN 0.172 nan 8.210 nan 0.000 0.458 94 G N 1.273 110.053 108.800 -0.033 0.000 2.160 94 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 94 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 94 G C 0.210 175.076 174.900 -0.057 0.000 1.022 94 G CA 0.040 45.120 45.100 -0.033 0.000 0.741 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 2.051 121.312 119.300 -0.064 0.000 2.585 95 C HA 0.796 5.257 4.460 0.001 0.000 0.406 95 C C 1.196 176.165 174.990 -0.036 0.000 1.312 95 C CA 0.812 59.792 59.018 -0.063 0.000 1.924 95 C CB -0.380 27.322 27.740 -0.064 0.000 2.578 95 C HN 1.070 nan 8.230 nan 0.000 0.580 96 T N 4.525 119.062 114.554 -0.030 0.000 2.901 96 T HA 0.614 4.965 4.350 0.001 0.000 0.293 96 T C -0.808 173.890 174.700 -0.004 0.000 1.084 96 T CA -0.820 61.270 62.100 -0.015 0.000 1.008 96 T CB 0.978 69.835 68.868 -0.018 0.000 1.170 96 T HN 0.596 nan 8.240 nan 0.000 0.509 97 L N 2.031 123.264 121.223 0.016 0.000 2.307 97 L HA 0.551 4.891 4.340 0.001 0.000 0.282 97 L C 0.084 176.990 176.870 0.059 0.000 1.051 97 L CA -0.820 54.051 54.840 0.052 0.000 0.804 97 L CB 0.901 43.013 42.059 0.089 0.000 1.197 97 L HN 0.685 nan 8.230 nan 0.000 0.431 98 N N 3.679 122.433 118.700 0.089 0.000 2.310 98 N HA 0.599 5.339 4.740 0.001 0.000 0.292 98 N C -1.246 174.364 175.510 0.167 0.000 1.049 98 N CA -0.329 52.744 53.050 0.038 0.000 0.849 98 N CB 2.736 41.223 38.487 0.000 0.000 1.532 98 N HN 0.390 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574