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 1dco_1_G DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.322 175.328 -0.011 0.000 0.993 6 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 6 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 7 R N 2.047 122.543 120.500 -0.006 0.000 2.526 7 R HA 0.089 4.429 4.340 0.000 0.000 0.319 7 R C 0.329 176.626 176.300 -0.006 0.000 0.888 7 R CA 0.041 56.138 56.100 -0.004 0.000 1.127 7 R CB -0.122 30.177 30.300 -0.003 0.000 0.888 7 R HN 0.630 nan 8.270 nan 0.000 0.410 8 L N 2.814 124.032 121.223 -0.008 0.000 2.499 8 L HA -0.025 4.315 4.340 0.000 0.000 0.281 8 L C 1.075 177.943 176.870 -0.004 0.000 1.234 8 L CA 0.293 55.127 54.840 -0.010 0.000 0.839 8 L CB 0.471 42.522 42.059 -0.012 0.000 1.104 8 L HN 0.717 nan 8.230 nan 0.000 0.500 9 S N 0.870 116.567 115.700 -0.005 0.000 2.687 9 S HA 0.461 4.931 4.470 0.000 0.000 0.283 9 S C 0.882 175.482 174.600 0.000 0.000 1.170 9 S CA -0.249 57.950 58.200 -0.002 0.000 1.008 9 S CB 1.745 64.943 63.200 -0.003 0.000 1.026 9 S HN 0.676 nan 8.310 nan 0.000 0.541 10 A N 0.299 123.121 122.820 0.003 0.000 2.131 10 A HA -0.065 4.255 4.320 0.000 0.000 0.220 10 A C 2.025 179.611 177.584 0.002 0.000 1.158 10 A CA 1.709 53.749 52.037 0.005 0.000 0.665 10 A CB -0.945 18.059 19.000 0.007 0.000 0.795 10 A HN 0.976 nan 8.150 nan 0.000 0.460 11 E N -0.320 119.880 120.200 -0.000 0.000 2.042 11 E HA -0.126 4.224 4.350 0.000 0.000 0.189 11 E C 1.890 178.487 176.600 -0.005 0.000 0.974 11 E CA 0.740 57.139 56.400 -0.002 0.000 0.806 11 E CB -0.079 29.619 29.700 -0.003 0.000 0.769 11 E HN 0.709 nan 8.360 nan 0.000 0.451 12 E N 0.518 120.713 120.200 -0.007 0.000 2.065 12 E HA -0.284 4.066 4.350 0.000 0.000 0.201 12 E C 2.225 178.818 176.600 -0.012 0.000 1.016 12 E CA 1.496 57.889 56.400 -0.011 0.000 0.818 12 E CB -0.187 29.505 29.700 -0.013 0.000 0.749 12 E HN 0.183 nan 8.360 nan 0.000 0.453 13 R N 0.777 121.273 120.500 -0.007 0.000 2.080 13 R HA -0.143 4.197 4.340 0.000 0.000 0.236 13 R C 2.152 178.451 176.300 -0.002 0.000 1.137 13 R CA 1.563 57.660 56.100 -0.004 0.000 0.943 13 R CB -0.291 30.012 30.300 0.005 0.000 0.846 13 R HN 0.122 nan 8.270 nan 0.000 0.431 14 D N 0.278 120.678 120.400 0.001 0.000 2.265 14 D HA -0.181 4.459 4.640 0.000 0.000 0.208 14 D C 1.868 178.167 176.300 -0.000 0.000 0.977 14 D CA 1.227 55.229 54.000 0.003 0.000 0.871 14 D CB 0.001 40.803 40.800 0.003 0.000 0.925 14 D HN 0.486 nan 8.370 nan 0.000 0.485 15 Q N -0.588 119.209 119.800 -0.005 0.000 2.378 15 Q HA 0.066 4.406 4.340 0.000 0.000 0.216 15 Q C 1.701 177.693 176.000 -0.013 0.000 0.892 15 Q CA 0.148 55.946 55.803 -0.007 0.000 0.931 15 Q CB 0.261 28.994 28.738 -0.008 0.000 1.086 15 Q HN 0.250 nan 8.270 nan 0.000 0.528 16 L N -0.017 121.195 121.223 -0.017 0.000 2.425 16 L HA 0.146 4.486 4.340 0.000 0.000 0.215 16 L C 2.162 179.012 176.870 -0.032 0.000 1.065 16 L CA 0.076 54.899 54.840 -0.029 0.000 0.842 16 L CB 0.098 42.133 42.059 -0.039 0.000 1.033 16 L HN 0.170 nan 8.230 nan 0.000 0.474 17 L N 0.307 121.518 121.223 -0.020 0.000 2.095 17 L HA -0.047 4.293 4.340 0.000 0.000 0.204 17 L C -0.261 176.612 176.870 0.005 0.000 1.080 17 L CA 0.917 55.749 54.840 -0.012 0.000 0.759 17 L CB -1.762 40.300 42.059 0.006 0.000 0.914 17 L HN 0.173 nan 8.230 nan 0.000 0.439 18 P HA -0.235 nan 4.420 nan 0.000 0.219 18 P C 0.958 178.271 177.300 0.021 0.000 1.158 18 P CA 1.722 64.831 63.100 0.015 0.000 0.895 18 P CB -0.315 31.391 31.700 0.009 0.000 0.792 19 N N -0.174 118.534 118.700 0.014 0.000 2.043 19 N HA -0.123 4.617 4.740 0.000 0.000 0.193 19 N C 1.965 177.508 175.510 0.055 0.000 1.037 19 N CA 1.276 54.340 53.050 0.024 0.000 0.851 19 N CB -0.907 37.587 38.487 0.012 0.000 1.027 19 N HN 0.223 nan 8.380 nan 0.000 0.422 20 L N 1.259 122.506 121.223 0.041 0.000 2.042 20 L HA -0.130 4.210 4.340 0.000 0.000 0.210 20 L C 2.712 179.727 176.870 0.241 0.000 1.076 20 L CA 1.150 56.058 54.840 0.113 0.000 0.749 20 L CB -0.431 41.532 42.059 -0.161 0.000 0.893 20 L HN 0.123 nan 8.230 nan 0.000 0.432 21 R N 0.336 120.914 120.500 0.130 0.000 2.083 21 R HA -0.170 4.171 4.340 0.000 0.000 0.237 21 R C 2.393 178.731 176.300 0.062 0.000 1.137 21 R CA 1.555 57.715 56.100 0.100 0.000 0.951 21 R CB -0.753 29.582 30.300 0.058 0.000 0.851 21 R HN 0.387 nan 8.270 nan 0.000 0.434 22 A N 0.490 123.340 122.820 0.052 0.000 2.076 22 A HA -0.092 4.229 4.320 0.000 0.000 0.220 22 A C 1.947 179.541 177.584 0.016 0.000 1.160 22 A CA 1.247 53.299 52.037 0.026 0.000 0.653 22 A CB -0.058 18.956 19.000 0.025 0.000 0.801 22 A HN 0.202 nan 8.150 nan 0.000 0.455 23 V N -1.453 118.493 119.914 0.052 0.000 3.214 23 V HA 0.486 4.606 4.120 0.000 0.000 0.330 23 V C 1.140 177.196 176.094 -0.063 0.000 1.403 23 V CA 1.061 63.375 62.300 0.023 0.000 1.143 23 V CB -0.219 31.656 31.823 0.087 0.000 1.098 23 V HN 1.142 nan 8.190 nan 0.000 0.463 24 G N -0.567 108.179 108.800 -0.089 0.000 2.211 24 G HA2 -0.234 3.726 3.960 0.000 0.000 0.201 24 G HA3 -0.234 3.726 3.960 0.000 0.000 0.201 24 G C -0.209 174.446 174.900 -0.408 0.000 0.997 24 G CA -0.207 44.724 45.100 -0.281 0.000 0.652 24 G HN 0.440 nan 8.290 nan 0.000 0.500 25 W N 2.321 123.492 121.300 -0.216 0.000 2.304 25 W HA 0.630 5.290 4.660 0.000 0.000 0.313 25 W C 0.210 176.606 176.519 -0.204 0.000 1.323 25 W CA -0.453 56.747 57.345 -0.242 0.000 1.223 25 W CB 0.541 29.940 29.460 -0.101 0.000 1.237 25 W HN -0.010 nan 8.180 nan 0.000 0.535 26 N N 2.981 121.609 118.700 -0.120 0.000 2.405 26 N HA 0.215 4.955 4.740 0.000 0.000 0.299 26 N C -0.755 174.954 175.510 0.332 0.000 1.075 26 N CA -0.767 52.325 53.050 0.070 0.000 0.884 26 N CB 1.464 40.001 38.487 0.083 0.000 1.194 26 N HN 0.455 nan 8.380 nan 0.000 0.491 27 E N 1.265 121.625 120.200 0.268 0.000 2.259 27 E HA 0.285 4.635 4.350 0.000 0.000 0.281 27 E C -0.045 176.709 176.600 0.257 0.000 1.027 27 E CA -0.435 56.118 56.400 0.255 0.000 0.838 27 E CB 1.326 31.119 29.700 0.155 0.000 1.066 27 E HN 0.288 nan 8.360 nan 0.000 0.401 28 L N 2.503 123.868 121.223 0.237 0.000 2.456 28 L HA 0.112 4.452 4.340 0.000 0.000 0.257 28 L C 1.532 178.458 176.870 0.094 0.000 1.162 28 L CA -0.106 54.817 54.840 0.138 0.000 0.808 28 L CB 0.528 42.635 42.059 0.080 0.000 1.136 28 L HN 0.640 nan 8.230 nan 0.000 0.466 29 E N 1.170 121.406 120.200 0.059 0.000 2.175 29 E HA 0.016 4.366 4.350 0.000 0.000 0.195 29 E C 1.809 178.428 176.600 0.031 0.000 0.934 29 E CA 0.813 57.240 56.400 0.046 0.000 0.870 29 E CB 0.194 29.918 29.700 0.039 0.000 0.838 29 E HN 0.945 nan 8.360 nan 0.000 0.474 30 G N 2.158 110.970 108.800 0.019 0.000 2.509 30 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 30 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 30 G C 0.683 175.592 174.900 0.014 0.000 1.124 30 G CA 0.214 45.321 45.100 0.011 0.000 0.776 30 G HN 0.120 nan 8.290 nan 0.000 0.547 31 R N -0.641 119.873 120.500 0.023 0.000 2.698 31 R HA 0.463 4.803 4.340 0.000 0.000 0.275 31 R C -2.028 174.300 176.300 0.048 0.000 1.001 31 R CA -1.036 55.082 56.100 0.030 0.000 0.896 31 R CB 1.164 31.482 30.300 0.030 0.000 1.218 31 R HN -0.148 nan 8.270 nan 0.000 0.462 32 D N 1.493 121.921 120.400 0.046 0.000 2.402 32 D HA 0.515 5.155 4.640 0.000 0.000 0.235 32 D C -1.099 175.250 176.300 0.082 0.000 1.226 32 D CA 0.364 54.399 54.000 0.057 0.000 0.918 32 D CB 0.857 41.681 40.800 0.039 0.000 1.043 32 D HN 0.733 nan 8.370 nan 0.000 0.506 33 A N 3.192 126.083 122.820 0.117 0.000 2.599 33 A HA 0.551 4.871 4.320 0.000 0.000 0.294 33 A C -0.903 176.834 177.584 0.255 0.000 1.055 33 A CA -0.877 51.261 52.037 0.168 0.000 0.683 33 A CB 0.652 19.751 19.000 0.166 0.000 1.278 33 A HN 0.461 nan 8.150 nan 0.000 0.412 34 I N -0.597 120.162 120.570 0.316 0.000 2.648 34 I HA 1.009 5.179 4.170 0.000 0.000 0.304 34 I C -0.563 175.995 176.117 0.736 0.000 1.009 34 I CA -0.863 60.709 61.300 0.454 0.000 1.114 34 I CB 1.768 39.950 38.000 0.303 0.000 1.293 34 I HN 0.954 nan 8.210 nan 0.000 0.449 35 F N 2.600 122.861 119.950 0.519 0.000 2.713 35 F HA 0.790 5.317 4.527 0.000 0.000 0.311 35 F C -1.533 174.198 175.800 -0.115 0.000 1.141 35 F CA -0.902 57.343 58.000 0.409 0.000 0.939 35 F CB 1.725 40.914 39.000 0.315 0.000 1.325 35 F HN 0.795 nan 8.300 nan 0.000 0.453 36 K N 2.079 121.912 120.400 -0.945 0.000 2.568 36 K HA 0.355 4.675 4.320 0.000 0.000 0.273 36 K C -2.156 173.880 176.600 -0.941 0.000 0.951 36 K CA -0.655 54.768 56.287 -1.440 0.000 0.854 36 K CB 2.554 33.692 32.500 -2.269 0.000 1.424 36 K HN 0.999 nan 8.250 nan 0.000 0.427 37 Q N 3.019 122.298 119.800 -0.869 0.000 2.293 37 Q HA 0.411 4.751 4.340 0.000 0.000 0.261 37 Q C -1.589 174.062 176.000 -0.583 0.000 0.960 37 Q CA -0.632 54.902 55.803 -0.448 0.000 0.882 37 Q CB 0.767 29.396 28.738 -0.180 0.000 1.275 37 Q HN 0.382 nan 8.270 nan 0.000 0.445 38 F N 1.831 121.681 119.950 -0.167 0.000 2.458 38 F HA 0.444 4.971 4.527 0.000 0.000 0.330 38 F C 0.120 175.734 175.800 -0.310 0.000 1.082 38 F CA -0.682 57.123 58.000 -0.324 0.000 0.995 38 F CB 1.580 40.330 39.000 -0.416 0.000 1.170 38 F HN 0.519 nan 8.300 nan 0.000 0.478 39 H N 2.604 121.373 119.070 -0.502 0.000 2.667 39 H HA 0.512 5.068 4.556 0.000 0.000 0.353 39 H C -1.692 173.248 175.328 -0.647 0.000 1.072 39 H CA -0.882 54.952 56.048 -0.358 0.000 1.214 39 H CB 1.357 30.994 29.762 -0.207 0.000 1.600 39 H HN 0.487 nan 8.280 nan 0.000 0.527 40 F N 1.714 121.727 119.950 0.105 0.000 2.654 40 F HA 0.334 4.861 4.527 0.000 0.000 0.334 40 F C 1.771 177.638 175.800 0.112 0.000 1.078 40 F CA -0.892 57.154 58.000 0.076 0.000 0.986 40 F CB 1.143 40.108 39.000 -0.060 0.000 1.362 40 F HN 0.364 nan 8.300 nan 0.000 0.498 41 K N -0.446 120.134 120.400 0.299 0.000 2.032 41 K HA -0.120 4.200 4.320 0.000 0.000 0.209 41 K C -0.327 176.362 176.600 0.149 0.000 1.048 41 K CA 2.003 58.408 56.287 0.196 0.000 0.927 41 K CB -0.149 32.434 32.500 0.138 0.000 0.712 41 K HN 0.747 nan 8.250 nan 0.000 0.441 42 D N -3.261 117.169 120.400 0.050 0.000 2.759 42 D HA -0.028 4.612 4.640 0.000 0.000 0.321 42 D C 0.365 176.473 176.300 -0.320 0.000 1.267 42 D CA -0.732 53.169 54.000 -0.164 0.000 0.933 42 D CB -0.260 40.537 40.800 -0.005 0.000 1.431 42 D HN -0.147 nan 8.370 nan 0.000 0.504 43 F N 0.901 120.463 119.950 -0.647 0.000 2.084 43 F HA -0.050 4.477 4.527 0.000 0.000 0.296 43 F C 1.973 177.646 175.800 -0.212 0.000 1.111 43 F CA 1.896 59.621 58.000 -0.459 0.000 1.224 43 F CB -0.510 38.285 39.000 -0.342 0.000 0.991 43 F HN 0.467 nan 8.300 nan 0.000 0.471 44 N N 0.726 119.317 118.700 -0.182 0.000 2.133 44 N HA -0.266 4.474 4.740 0.000 0.000 0.193 44 N C 1.939 177.293 175.510 -0.260 0.000 1.012 44 N CA 1.923 54.862 53.050 -0.184 0.000 0.871 44 N CB -0.142 38.322 38.487 -0.038 0.000 1.011 44 N HN 0.384 nan 8.380 nan 0.000 0.435 45 R N 0.134 120.461 120.500 -0.289 0.000 2.080 45 R HA 0.149 4.489 4.340 0.000 0.000 0.222 45 R C 2.457 178.339 176.300 -0.697 0.000 1.107 45 R CA 0.966 56.842 56.100 -0.375 0.000 0.980 45 R CB -0.360 29.788 30.300 -0.253 0.000 0.879 45 R HN 0.177 nan 8.270 nan 0.000 0.439 46 A N 0.918 123.260 122.820 -0.795 0.000 1.873 46 A HA -0.219 4.101 4.320 0.000 0.000 0.218 46 A C 1.965 179.218 177.584 -0.553 0.000 1.193 46 A CA 1.395 52.943 52.037 -0.815 0.000 0.629 46 A CB -0.680 18.067 19.000 -0.422 0.000 0.826 46 A HN 0.309 nan 8.150 nan 0.000 0.447 47 F N 0.731 120.199 119.950 -0.804 0.000 2.206 47 F HA 0.066 4.593 4.527 0.000 0.000 0.298 47 F C 2.449 178.003 175.800 -0.409 0.000 1.090 47 F CA 1.126 58.728 58.000 -0.662 0.000 1.323 47 F CB -0.697 37.806 39.000 -0.829 0.000 1.028 47 F HN 0.231 nan 8.300 nan 0.000 0.492 48 G N -0.328 108.308 108.800 -0.273 0.000 2.476 48 G HA2 -0.371 3.589 3.960 0.000 0.000 0.218 48 G HA3 -0.371 3.589 3.960 0.000 0.000 0.218 48 G C 1.682 176.449 174.900 -0.222 0.000 1.164 48 G CA 1.004 45.984 45.100 -0.200 0.000 0.768 48 G HN 0.437 nan 8.290 nan 0.000 0.560 49 F N 0.884 120.566 119.950 -0.446 0.000 2.134 49 F HA 0.074 4.601 4.527 0.000 0.000 0.299 49 F C 2.683 178.318 175.800 -0.275 0.000 1.097 49 F CA 1.571 59.352 58.000 -0.365 0.000 1.264 49 F CB -0.149 38.526 39.000 -0.542 0.000 1.001 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 M N -0.223 119.030 119.600 -0.579 0.000 2.117 50 M HA -0.215 4.265 4.480 0.000 0.000 0.262 50 M C 2.040 178.048 176.300 -0.485 0.000 1.065 50 M CA 2.239 57.138 55.300 -0.669 0.000 1.114 50 M CB -0.583 31.420 32.600 -0.995 0.000 1.361 50 M HN 0.122 nan 8.290 nan 0.000 0.408 51 T N -0.296 113.901 114.554 -0.595 0.000 2.708 51 T HA -0.117 4.233 4.350 0.000 0.000 0.266 51 T C 1.805 176.396 174.700 -0.181 0.000 1.037 51 T CA 1.125 62.998 62.100 -0.379 0.000 1.146 51 T CB -0.225 68.446 68.868 -0.327 0.000 0.865 51 T HN 0.362 nan 8.240 nan 0.000 0.435 52 R N 0.293 120.698 120.500 -0.158 0.000 2.120 52 R HA -0.024 4.316 4.340 0.000 0.000 0.234 52 R C 2.401 178.722 176.300 0.036 0.000 1.123 52 R CA 0.885 56.967 56.100 -0.030 0.000 0.975 52 R CB -0.462 29.833 30.300 -0.009 0.000 0.866 52 R HN 0.259 nan 8.270 nan 0.000 0.446 53 V N 0.514 120.370 119.914 -0.098 0.000 2.591 53 V HA -0.139 3.981 4.120 0.000 0.000 0.249 53 V C 2.346 178.378 176.094 -0.104 0.000 1.053 53 V CA 1.650 63.915 62.300 -0.057 0.000 1.068 53 V CB -0.356 31.339 31.823 -0.215 0.000 0.689 53 V HN 0.354 nan 8.190 nan 0.000 0.462 54 A N 0.195 122.998 122.820 -0.028 0.000 1.902 54 A HA -0.157 4.163 4.320 0.000 0.000 0.217 54 A C 2.165 179.686 177.584 -0.105 0.000 1.181 54 A CA 1.755 53.779 52.037 -0.021 0.000 0.623 54 A CB -0.496 18.537 19.000 0.055 0.000 0.818 54 A HN 0.504 nan 8.150 nan 0.000 0.443 55 L N -1.177 119.984 121.223 -0.103 0.000 2.056 55 L HA -0.202 4.138 4.340 0.000 0.000 0.207 55 L C 2.766 179.510 176.870 -0.209 0.000 1.078 55 L CA 1.566 56.338 54.840 -0.115 0.000 0.749 55 L CB -0.475 41.543 42.059 -0.069 0.000 0.901 55 L HN 0.341 nan 8.230 nan 0.000 0.433 56 Q N 0.226 119.826 119.800 -0.335 0.000 2.046 56 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 56 Q C 2.331 178.063 176.000 -0.446 0.000 0.975 56 Q CA 1.987 57.440 55.803 -0.583 0.000 0.836 56 Q CB -0.460 27.488 28.738 -1.316 0.000 0.896 56 Q HN 0.428 nan 8.270 nan 0.000 0.428 57 A N 0.633 123.209 122.820 -0.408 0.000 1.917 57 A HA -0.225 4.095 4.320 0.000 0.000 0.219 57 A C 1.982 179.272 177.584 -0.490 0.000 1.182 57 A CA 1.847 53.602 52.037 -0.470 0.000 0.633 57 A CB -0.567 18.125 19.000 -0.513 0.000 0.819 57 A HN 0.389 nan 8.150 nan 0.000 0.448 58 E N -0.477 119.544 120.200 -0.298 0.000 2.107 58 E HA -0.139 4.211 4.350 0.000 0.000 0.191 58 E C 1.993 178.507 176.600 -0.143 0.000 0.982 58 E CA 1.034 57.336 56.400 -0.163 0.000 0.809 58 E CB -0.231 29.436 29.700 -0.055 0.000 0.756 58 E HN 0.690 nan 8.360 nan 0.000 0.459 59 K N 0.699 120.994 120.400 -0.174 0.000 2.001 59 K HA -0.124 4.196 4.320 0.000 0.000 0.214 59 K C 2.180 178.701 176.600 -0.132 0.000 1.050 59 K CA 1.262 57.462 56.287 -0.146 0.000 0.934 59 K CB -0.093 32.298 32.500 -0.181 0.000 0.718 59 K HN 0.050 nan 8.250 nan 0.000 0.443 60 L N -0.255 120.864 121.223 -0.172 0.000 2.418 60 L HA 0.003 4.343 4.340 0.000 0.000 0.218 60 L C 0.273 177.092 176.870 -0.084 0.000 1.125 60 L CA 0.188 54.948 54.840 -0.133 0.000 0.835 60 L CB -0.237 41.725 42.059 -0.161 0.000 0.953 60 L HN 0.349 nan 8.230 nan 0.000 0.454 61 D N 0.288 120.618 120.400 -0.117 0.000 2.737 61 D HA -0.268 4.372 4.640 0.000 0.000 0.243 61 D C -0.280 176.037 176.300 0.029 0.000 1.109 61 D CA 0.681 54.665 54.000 -0.027 0.000 0.702 61 D CB -1.201 39.620 40.800 0.034 0.000 1.068 61 D HN 0.544 nan 8.370 nan 0.000 0.432 62 H N 0.189 119.091 119.070 -0.280 0.000 3.181 62 H HA 0.459 5.015 4.556 0.000 0.000 0.331 62 H C -1.041 174.074 175.328 -0.355 0.000 0.988 62 H CA -0.613 55.331 56.048 -0.172 0.000 1.449 62 H CB 0.622 30.295 29.762 -0.149 0.000 1.749 62 H HN 0.145 nan 8.280 nan 0.000 0.501 63 H N 4.716 123.544 119.070 -0.403 0.000 2.472 63 H HA 0.378 4.934 4.556 0.000 0.000 0.338 63 H C -2.108 172.976 175.328 -0.408 0.000 1.133 63 H CA -1.990 53.842 56.048 -0.361 0.000 1.216 63 H CB 0.924 30.526 29.762 -0.266 0.000 1.497 63 H HN 0.507 nan 8.280 nan 0.000 0.500 64 P HA 0.193 nan 4.420 nan 0.000 0.278 64 P C -0.704 176.396 177.300 -0.333 0.000 1.266 64 P CA -0.737 62.144 63.100 -0.365 0.000 0.807 64 P CB 1.346 32.694 31.700 -0.586 0.000 1.094 65 E N 0.691 120.848 120.200 -0.072 0.000 2.063 65 E HA 0.279 4.629 4.350 0.000 0.000 0.265 65 E C -0.931 175.871 176.600 0.336 0.000 0.919 65 E CA -0.420 56.049 56.400 0.115 0.000 0.756 65 E CB 0.450 30.247 29.700 0.161 0.000 1.120 65 E HN 0.390 nan 8.360 nan 0.000 0.414 66 W N 3.158 124.603 121.300 0.241 0.000 2.950 66 W HA 0.611 5.271 4.660 0.000 0.000 0.340 66 W C -1.750 174.967 176.519 0.329 0.000 1.139 66 W CA -2.142 55.392 57.345 0.316 0.000 1.188 66 W CB -0.104 29.521 29.460 0.275 0.000 1.426 66 W HN 0.231 nan 8.180 nan 0.000 0.531 67 F N 3.602 123.813 119.950 0.436 0.000 2.520 67 F HA 0.553 5.080 4.527 0.000 0.000 0.322 67 F C -0.707 175.206 175.800 0.189 0.000 1.103 67 F CA -0.765 57.376 58.000 0.235 0.000 0.926 67 F CB 1.431 40.549 39.000 0.196 0.000 1.154 67 F HN 0.537 nan 8.300 nan 0.000 0.453 68 N N 4.902 123.244 118.700 -0.596 0.000 2.260 68 N HA 0.586 5.326 4.740 0.000 0.000 0.293 68 N C -2.376 172.822 175.510 -0.519 0.000 1.058 68 N CA -0.492 52.333 53.050 -0.376 0.000 0.824 68 N CB 2.493 40.863 38.487 -0.195 0.000 1.551 68 N HN 0.458 nan 8.380 nan 0.000 0.475 69 V N 4.494 124.277 119.914 -0.218 0.000 2.445 69 V HA 0.301 4.421 4.120 0.000 0.000 0.283 69 V C 0.168 176.340 176.094 0.130 0.000 1.014 69 V CA -0.563 61.695 62.300 -0.070 0.000 0.852 69 V CB -0.081 31.754 31.823 0.020 0.000 1.021 69 V HN 0.941 nan 8.190 nan 0.000 0.435 70 Y N 4.939 125.243 120.300 0.007 0.000 2.817 70 Y HA -0.449 4.101 4.550 0.000 0.000 0.471 70 Y C 1.674 177.722 175.900 0.247 0.000 1.142 70 Y CA 2.610 60.766 58.100 0.092 0.000 2.725 70 Y CB -0.619 37.852 38.460 0.018 0.000 1.169 70 Y HN 0.853 nan 8.280 nan 0.000 0.619 71 N N 2.094 120.724 118.700 -0.118 0.000 2.314 71 N HA 0.134 4.874 4.740 0.000 0.000 0.200 71 N C -0.980 174.547 175.510 0.027 0.000 1.135 71 N CA 0.601 53.567 53.050 -0.140 0.000 0.835 71 N CB -0.039 38.365 38.487 -0.137 0.000 0.989 71 N HN 0.559 nan 8.380 nan 0.000 0.478 72 K N 0.034 120.460 120.400 0.042 0.000 2.324 72 K HA 0.577 4.897 4.320 0.000 0.000 0.253 72 K C -1.207 175.524 176.600 0.219 0.000 0.932 72 K CA -0.882 55.451 56.287 0.076 0.000 0.799 72 K CB 3.043 35.554 32.500 0.019 0.000 1.154 72 K HN -0.212 nan 8.250 nan 0.000 0.425 73 V N 2.280 122.407 119.914 0.355 0.000 2.482 73 V HA 0.165 4.285 4.120 0.000 0.000 0.295 73 V C -1.025 175.408 176.094 0.564 0.000 1.026 73 V CA -0.865 61.697 62.300 0.436 0.000 0.856 73 V CB 1.084 33.213 31.823 0.510 0.000 1.001 73 V HN 0.791 nan 8.190 nan 0.000 0.424 74 H N 5.310 124.687 119.070 0.512 0.000 2.552 74 H HA 0.700 5.256 4.556 0.000 0.000 0.311 74 H C -0.761 174.920 175.328 0.588 0.000 1.071 74 H CA -0.450 55.907 56.048 0.515 0.000 1.307 74 H CB 0.945 30.985 29.762 0.463 0.000 1.416 74 H HN 0.609 nan 8.280 nan 0.000 0.464 75 I N 4.910 125.822 120.570 0.571 0.000 2.474 75 I HA 0.269 4.439 4.170 0.000 0.000 0.294 75 I C -0.401 176.113 176.117 0.661 0.000 1.005 75 I CA -0.593 61.108 61.300 0.669 0.000 1.113 75 I CB 2.142 40.550 38.000 0.680 0.000 1.289 75 I HN 0.592 nan 8.210 nan 0.000 0.436 76 T N 6.757 121.675 114.554 0.608 0.000 2.861 76 T HA 0.671 5.021 4.350 0.000 0.000 0.287 76 T C -0.519 174.402 174.700 0.369 0.000 1.003 76 T CA -0.563 61.863 62.100 0.543 0.000 0.977 76 T CB 1.628 70.739 68.868 0.406 0.000 0.996 76 T HN 0.277 nan 8.240 nan 0.000 0.448 77 L N 2.018 123.447 121.223 0.343 0.000 2.385 77 L HA 0.791 5.131 4.340 0.000 0.000 0.273 77 L C -0.144 176.838 176.870 0.186 0.000 0.990 77 L CA -0.591 54.377 54.840 0.214 0.000 0.821 77 L CB 2.150 44.314 42.059 0.175 0.000 1.279 77 L HN 0.602 nan 8.230 nan 0.000 0.412 78 S N 0.095 115.887 115.700 0.154 0.000 2.638 78 S HA 0.634 5.104 4.470 0.000 0.000 0.274 78 S C -0.932 173.781 174.600 0.187 0.000 1.157 78 S CA -0.508 57.783 58.200 0.151 0.000 0.826 78 S CB 2.497 65.763 63.200 0.111 0.000 1.139 78 S HN 0.536 nan 8.310 nan 0.000 0.474 79 T N 1.329 115.994 114.554 0.185 0.000 2.823 79 T HA 0.356 4.706 4.350 0.000 0.000 0.279 79 T C 0.637 175.429 174.700 0.153 0.000 0.998 79 T CA -0.474 61.769 62.100 0.238 0.000 0.994 79 T CB 1.180 70.178 68.868 0.218 0.000 0.960 79 T HN 0.702 nan 8.240 nan 0.000 0.448 80 H N 2.222 121.325 119.070 0.055 0.000 2.399 80 H HA 0.110 4.666 4.556 0.000 0.000 0.300 80 H C 1.884 177.230 175.328 0.031 0.000 1.048 80 H CA 1.359 57.424 56.048 0.028 0.000 1.370 80 H CB 0.299 30.063 29.762 0.004 0.000 1.428 80 H HN 0.854 nan 8.280 nan 0.000 0.534 81 E N 0.205 120.518 120.200 0.189 0.000 2.136 81 E HA -0.252 4.098 4.350 0.000 0.000 0.208 81 E C 2.257 178.869 176.600 0.019 0.000 1.035 81 E CA 2.528 58.999 56.400 0.119 0.000 0.838 81 E CB 0.085 29.846 29.700 0.102 0.000 0.748 81 E HN 0.595 nan 8.360 nan 0.000 0.459 82 C N -2.405 116.897 119.300 0.003 0.000 5.163 82 C HA 0.740 5.200 4.460 0.000 0.000 0.213 82 C C 1.881 176.830 174.990 -0.068 0.000 1.982 82 C CA 0.596 59.600 59.018 -0.023 0.000 1.432 82 C CB 0.193 27.932 27.740 -0.003 0.000 1.804 82 C HN 0.400 nan 8.230 nan 0.000 0.575 83 A N -0.968 121.823 122.820 -0.048 0.000 2.408 83 A HA 0.594 4.914 4.320 0.000 0.000 0.195 83 A C 0.512 178.085 177.584 -0.019 0.000 2.215 83 A CA 1.076 53.073 52.037 -0.066 0.000 1.224 83 A CB -0.746 18.222 19.000 -0.053 0.000 0.924 83 A HN 2.022 nan 8.150 nan 0.000 0.450 84 G N -0.738 108.068 108.800 0.010 0.000 2.393 84 G HA2 0.445 4.405 3.960 0.000 0.000 0.264 84 G HA3 0.445 4.405 3.960 0.000 0.000 0.264 84 G C -0.977 173.950 174.900 0.045 0.000 1.221 84 G CA -0.434 44.688 45.100 0.037 0.000 0.912 84 G HN 0.597 nan 8.290 nan 0.000 0.483 85 L N 1.713 122.962 121.223 0.042 0.000 2.720 85 L HA 0.227 4.567 4.340 0.000 0.000 0.289 85 L C 0.973 177.845 176.870 0.002 0.000 1.232 85 L CA 0.880 55.735 54.840 0.026 0.000 0.915 85 L CB -0.139 41.932 42.059 0.019 0.000 1.184 85 L HN 0.791 nan 8.230 nan 0.000 0.491 86 S N 1.350 117.038 115.700 -0.021 0.000 2.661 86 S HA 0.314 4.784 4.470 0.000 0.000 0.285 86 S C 0.529 175.068 174.600 -0.102 0.000 1.138 86 S CA -0.985 57.182 58.200 -0.055 0.000 0.855 86 S CB 1.947 65.115 63.200 -0.053 0.000 1.136 86 S HN 0.623 nan 8.310 nan 0.000 0.484 87 E N 0.760 120.898 120.200 -0.104 0.000 2.085 87 E HA -0.193 4.157 4.350 0.000 0.000 0.194 87 E C 2.019 178.509 176.600 -0.184 0.000 0.994 87 E CA 1.297 57.627 56.400 -0.118 0.000 0.801 87 E CB -0.187 29.456 29.700 -0.095 0.000 0.743 87 E HN 0.566 nan 8.360 nan 0.000 0.453 88 R N 0.968 121.307 120.500 -0.268 0.000 2.115 88 R HA -0.191 4.149 4.340 0.000 0.000 0.239 88 R C 2.069 178.060 176.300 -0.514 0.000 1.133 88 R CA 1.928 57.736 56.100 -0.486 0.000 0.935 88 R CB -0.479 29.341 30.300 -0.799 0.000 0.853 88 R HN 0.228 nan 8.270 nan 0.000 0.433 89 D N 0.675 120.827 120.400 -0.414 0.000 2.123 89 D HA -0.169 4.471 4.640 0.000 0.000 0.196 89 D C 2.016 178.201 176.300 -0.193 0.000 0.992 89 D CA 1.108 55.009 54.000 -0.165 0.000 0.833 89 D CB -0.179 40.619 40.800 -0.003 0.000 0.954 89 D HN 0.123 nan 8.370 nan 0.000 0.455 90 I N 1.847 122.307 120.570 -0.183 0.000 2.118 90 I HA -0.259 3.911 4.170 0.000 0.000 0.241 90 I C 2.201 178.218 176.117 -0.166 0.000 1.070 90 I CA 1.025 62.217 61.300 -0.179 0.000 1.327 90 I CB -1.223 36.699 38.000 -0.130 0.000 1.034 90 I HN 0.102 nan 8.210 nan 0.000 0.405 91 N N 0.448 119.063 118.700 -0.141 0.000 2.018 91 N HA -0.227 4.513 4.740 0.000 0.000 0.196 91 N C 1.917 177.399 175.510 -0.048 0.000 1.043 91 N CA 1.345 54.340 53.050 -0.093 0.000 0.856 91 N CB -0.153 38.263 38.487 -0.118 0.000 1.042 91 N HN 0.119 nan 8.380 nan 0.000 0.423 92 L N 1.699 122.870 121.223 -0.086 0.000 2.013 92 L HA -0.154 4.186 4.340 0.000 0.000 0.212 92 L C 2.344 179.240 176.870 0.043 0.000 1.073 92 L CA 1.712 56.540 54.840 -0.019 0.000 0.753 92 L CB -1.042 40.992 42.059 -0.042 0.000 0.890 92 L HN 0.136 nan 8.230 nan 0.000 0.432 93 A N -1.469 121.280 122.820 -0.119 0.000 1.903 93 A HA -0.278 4.042 4.320 0.000 0.000 0.219 93 A C 2.377 179.932 177.584 -0.049 0.000 1.191 93 A CA 2.445 54.313 52.037 -0.281 0.000 0.638 93 A CB -1.059 17.497 19.000 -0.741 0.000 0.823 93 A HN 0.582 nan 8.150 nan 0.000 0.451 94 S N -1.094 114.588 115.700 -0.030 0.000 2.348 94 S HA -0.127 4.343 4.470 0.000 0.000 0.221 94 S C 1.698 176.360 174.600 0.104 0.000 1.033 94 S CA 1.365 59.591 58.200 0.042 0.000 1.010 94 S CB -0.647 62.564 63.200 0.018 0.000 0.891 94 S HN 0.605 nan 8.310 nan 0.000 0.442 95 F N 2.900 122.853 119.950 0.005 0.000 2.043 95 F HA -0.175 4.352 4.527 0.000 0.000 0.297 95 F C 2.031 177.875 175.800 0.073 0.000 1.121 95 F CA 1.362 59.372 58.000 0.016 0.000 1.199 95 F CB -0.504 38.478 39.000 -0.030 0.000 0.968 95 F HN 0.077 nan 8.300 nan 0.000 0.478 96 I N 0.217 120.982 120.570 0.326 0.000 2.113 96 I HA -0.348 3.822 4.170 0.000 0.000 0.242 96 I C 2.401 178.682 176.117 0.273 0.000 1.064 96 I CA 1.791 63.264 61.300 0.287 0.000 1.320 96 I CB -0.940 37.316 38.000 0.426 0.000 1.028 96 I HN 0.242 nan 8.210 nan 0.000 0.406 97 E N 0.630 121.021 120.200 0.317 0.000 2.160 97 E HA -0.247 4.103 4.350 0.000 0.000 0.195 97 E C 2.149 178.833 176.600 0.140 0.000 0.991 97 E CA 1.299 57.892 56.400 0.321 0.000 0.810 97 E CB -0.200 29.689 29.700 0.316 0.000 0.742 97 E HN 0.598 nan 8.360 nan 0.000 0.466 98 Q N -0.244 119.553 119.800 -0.003 0.000 2.083 98 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 98 Q C 2.339 178.286 176.000 -0.089 0.000 0.969 98 Q CA 1.020 56.773 55.803 -0.083 0.000 0.838 98 Q CB 0.117 28.727 28.738 -0.212 0.000 0.900 98 Q HN 0.098 nan 8.270 nan 0.000 0.436 99 V N 0.942 120.758 119.914 -0.163 0.000 2.343 99 V HA -0.291 3.829 4.120 0.000 0.000 0.247 99 V C 2.229 178.430 176.094 0.179 0.000 1.051 99 V CA 1.824 64.094 62.300 -0.051 0.000 1.036 99 V CB -0.899 30.871 31.823 -0.089 0.000 0.654 99 V HN 0.406 nan 8.190 nan 0.000 0.451 100 A N -0.414 122.542 122.820 0.225 0.000 1.978 100 A HA -0.157 4.163 4.320 0.000 0.000 0.220 100 A C 2.322 179.963 177.584 0.095 0.000 1.170 100 A CA 1.968 54.059 52.037 0.091 0.000 0.636 100 A CB -0.545 18.447 19.000 -0.013 0.000 0.810 100 A HN 0.382 nan 8.150 nan 0.000 0.448 101 V N 0.707 120.666 119.914 0.075 0.000 2.667 101 V HA -0.184 3.936 4.120 0.000 0.000 0.252 101 V C 2.901 179.022 176.094 0.045 0.000 1.065 101 V CA 2.014 64.342 62.300 0.047 0.000 1.083 101 V CB -0.650 31.191 31.823 0.030 0.000 0.692 101 V HN 0.831 nan 8.190 nan 0.000 0.468 102 S N -0.561 115.167 115.700 0.048 0.000 2.399 102 S HA -0.186 4.284 4.470 0.000 0.000 0.231 102 S C 1.693 176.328 174.600 0.058 0.000 1.022 102 S CA 1.552 59.775 58.200 0.039 0.000 0.983 102 S CB -0.220 62.995 63.200 0.024 0.000 0.803 102 S HN 0.407 nan 8.310 nan 0.000 0.480 103 M N 2.015 121.676 119.600 0.101 0.000 2.198 103 M HA 0.244 4.724 4.480 0.000 0.000 0.218 103 M C 1.399 177.782 176.300 0.139 0.000 1.236 103 M CA 1.108 56.484 55.300 0.126 0.000 1.176 103 M CB -0.952 31.747 32.600 0.165 0.000 1.109 103 M HN 0.373 nan 8.290 nan 0.000 0.449 104 T N 0.000 114.670 114.554 0.194 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.148 62.100 0.080 0.000 1.349 104 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658