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 3hh1_1_B DATA FIRST_RESID 7 DATA SEQUENCE HKGTLYVVAT PLGNLDDXTF RAVNTLRNAG AIACEDTRRT SILLKHFGIE DATA SEQUENCE GKRLVSYHSF NEERAVRQVI ELLEEGSDVA LVTDAGTPAI SDPGYTXASA DATA SEQUENCE AHAAGLPVVP VPG 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.326 175.328 -0.004 0.000 0.993 7 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 7 H CB 0.000 29.764 29.762 0.003 0.000 1.292 8 K N 2.310 122.491 120.400 -0.364 0.000 2.098 8 K HA 0.429 4.752 4.320 0.005 0.000 0.258 8 K C 0.817 177.310 176.600 -0.179 0.000 0.973 8 K CA -0.388 55.786 56.287 -0.189 0.000 0.898 8 K CB 1.500 33.897 32.500 -0.171 0.000 1.057 8 K HN 0.669 nan 8.250 nan 0.000 0.447 9 G N 0.340 109.117 108.800 -0.038 0.000 2.572 9 G HA2 0.276 4.239 3.960 0.005 0.000 0.261 9 G HA3 0.276 4.239 3.960 0.005 0.000 0.261 9 G C -0.645 174.207 174.900 -0.080 0.000 1.197 9 G CA -0.191 44.911 45.100 0.003 0.000 0.870 9 G HN 0.352 nan 8.290 nan 0.000 0.548 10 T N 0.395 114.887 114.554 -0.104 0.000 2.824 10 T HA 0.335 4.688 4.350 0.005 0.000 0.280 10 T C -0.381 174.127 174.700 -0.321 0.000 0.995 10 T CA -0.293 61.627 62.100 -0.299 0.000 1.009 10 T CB 1.559 70.092 68.868 -0.559 0.000 0.955 10 T HN 0.328 nan 8.240 nan 0.000 0.452 11 L N 4.731 125.774 121.223 -0.299 0.000 2.295 11 L HA 0.397 4.740 4.340 0.005 0.000 0.288 11 L C -1.334 175.369 176.870 -0.279 0.000 1.079 11 L CA -0.352 54.371 54.840 -0.196 0.000 0.830 11 L CB -0.529 41.456 42.059 -0.123 0.000 1.200 11 L HN 0.547 nan 8.230 nan 0.000 0.438 12 Y N 3.992 124.287 120.300 -0.008 0.000 2.327 12 Y HA 0.420 4.973 4.550 0.004 0.000 0.336 12 Y C 0.189 176.084 175.900 -0.009 0.000 1.035 12 Y CA -0.473 57.623 58.100 -0.008 0.000 1.165 12 Y CB 1.264 39.722 38.460 -0.003 0.000 1.181 12 Y HN 0.249 nan 8.280 nan 0.000 0.494 13 V N 5.431 125.421 119.914 0.126 0.000 2.350 13 V HA 0.379 4.502 4.120 0.005 0.000 0.276 13 V C -0.457 175.686 176.094 0.082 0.000 1.028 13 V CA -0.753 61.591 62.300 0.073 0.000 0.860 13 V CB 0.913 32.752 31.823 0.027 0.000 0.990 13 V HN 0.492 nan 8.190 nan 0.000 0.453 14 V N 4.354 124.311 119.914 0.073 0.000 2.483 14 V HA 0.722 4.844 4.120 0.005 0.000 0.297 14 V C 0.448 176.569 176.094 0.045 0.000 1.027 14 V CA -0.676 61.656 62.300 0.052 0.000 0.855 14 V CB 1.682 33.527 31.823 0.037 0.000 0.995 14 V HN 0.936 nan 8.190 nan 0.000 0.424 15 A N 3.629 126.469 122.820 0.034 0.000 2.340 15 A HA 0.743 5.066 4.320 0.005 0.000 0.268 15 A C 0.545 178.144 177.584 0.025 0.000 1.100 15 A CA -0.142 51.915 52.037 0.032 0.000 0.803 15 A CB 0.483 19.498 19.000 0.026 0.000 1.043 15 A HN 0.979 nan 8.150 nan 0.000 0.488 16 T N 0.879 115.450 114.554 0.027 0.000 2.824 16 T HA 0.701 5.054 4.350 0.005 0.000 0.280 16 T C -2.650 172.059 174.700 0.015 0.000 0.995 16 T CA -1.815 60.299 62.100 0.023 0.000 1.009 16 T CB 1.450 70.334 68.868 0.028 0.000 0.955 16 T HN 0.508 nan 8.240 nan 0.000 0.452 17 P HA 0.340 nan 4.420 nan 0.000 0.276 17 P C -0.307 176.990 177.300 -0.005 0.000 1.244 17 P CA -0.753 62.350 63.100 0.004 0.000 0.801 17 P CB 0.898 32.599 31.700 0.002 0.000 1.006 18 L N 0.980 122.201 121.223 -0.004 0.000 2.452 18 L HA 0.341 4.684 4.340 0.005 0.000 0.267 18 L C 1.756 178.616 176.870 -0.018 0.000 1.188 18 L CA 1.091 55.926 54.840 -0.009 0.000 0.821 18 L CB -0.389 41.668 42.059 -0.004 0.000 1.102 18 L HN 0.845 nan 8.230 nan 0.000 0.470 19 G N 2.427 111.212 108.800 -0.025 0.000 2.561 19 G HA2 -0.356 3.607 3.960 0.005 0.000 0.289 19 G HA3 -0.356 3.607 3.960 0.005 0.000 0.289 19 G C 0.172 175.038 174.900 -0.057 0.000 1.169 19 G CA 0.131 45.211 45.100 -0.034 0.000 0.980 19 G HN 0.711 nan 8.290 nan 0.000 0.550 20 N N 1.839 120.508 118.700 -0.051 0.000 2.416 20 N HA 0.267 5.010 4.740 0.005 0.000 0.265 20 N C 1.789 177.239 175.510 -0.100 0.000 1.195 20 N CA 0.150 53.154 53.050 -0.077 0.000 0.943 20 N CB 0.527 38.992 38.487 -0.037 0.000 1.115 20 N HN 0.470 nan 8.380 nan 0.000 0.481 21 L N 1.987 123.073 121.223 -0.228 0.000 2.353 21 L HA -0.116 4.227 4.340 0.005 0.000 0.220 21 L C 0.917 177.771 176.870 -0.027 0.000 1.133 21 L CA 0.715 55.420 54.840 -0.225 0.000 0.798 21 L CB -0.115 41.571 42.059 -0.621 0.000 0.922 21 L HN 0.444 nan 8.230 nan 0.000 0.445 22 D N -0.235 120.150 120.400 -0.024 0.000 2.378 22 D HA -0.053 4.590 4.640 0.005 0.000 0.222 22 D C 0.616 176.968 176.300 0.087 0.000 0.980 22 D CA 0.631 54.701 54.000 0.118 0.000 0.907 22 D CB -0.086 40.776 40.800 0.104 0.000 0.899 22 D HN 0.333 nan 8.370 nan 0.000 0.527 26 F N 0.731 120.634 119.950 -0.077 0.000 2.171 26 F HA 0.129 4.659 4.527 0.005 0.000 0.300 26 F C 2.901 178.623 175.800 -0.130 0.000 1.090 26 F CA 1.506 59.444 58.000 -0.104 0.000 1.293 26 F CB -0.214 38.750 39.000 -0.060 0.000 1.013 26 F HN 0.630 nan 8.300 nan 0.000 0.486 27 R N 0.534 121.074 120.500 0.066 0.000 2.083 27 R HA -0.212 4.131 4.340 0.005 0.000 0.237 27 R C 2.347 178.573 176.300 -0.122 0.000 1.137 27 R CA 1.537 57.616 56.100 -0.034 0.000 0.951 27 R CB -0.567 29.720 30.300 -0.022 0.000 0.851 27 R HN 0.278 nan 8.270 nan 0.000 0.434 28 A N 0.099 122.847 122.820 -0.120 0.000 1.902 28 A HA -0.104 4.219 4.320 0.005 0.000 0.217 28 A C 2.262 179.714 177.584 -0.220 0.000 1.181 28 A CA 1.643 53.589 52.037 -0.152 0.000 0.623 28 A CB -0.484 18.447 19.000 -0.115 0.000 0.818 28 A HN 0.249 nan 8.150 nan 0.000 0.443 29 V N 0.806 120.529 119.914 -0.318 0.000 2.548 29 V HA -0.199 3.924 4.120 0.005 0.000 0.249 29 V C 2.201 178.139 176.094 -0.261 0.000 1.055 29 V CA 1.870 63.913 62.300 -0.428 0.000 1.065 29 V CB -0.995 30.344 31.823 -0.807 0.000 0.681 29 V HN 0.517 nan 8.190 nan 0.000 0.462 30 N N 0.805 119.389 118.700 -0.193 0.000 2.149 30 N HA -0.168 4.575 4.740 0.005 0.000 0.188 30 N C 2.131 177.536 175.510 -0.176 0.000 1.019 30 N CA 2.092 55.059 53.050 -0.139 0.000 0.857 30 N CB -0.601 37.828 38.487 -0.098 0.000 0.997 30 N HN 0.716 nan 8.380 nan 0.000 0.426 31 T N -0.939 113.464 114.554 -0.252 0.000 2.867 31 T HA -0.028 4.325 4.350 0.005 0.000 0.268 31 T C 2.083 176.707 174.700 -0.126 0.000 1.057 31 T CA 0.735 62.653 62.100 -0.304 0.000 1.136 31 T CB -0.471 68.138 68.868 -0.433 0.000 0.874 31 T HN 0.130 nan 8.240 nan 0.000 0.466 32 L N 0.273 121.433 121.223 -0.106 0.000 2.056 32 L HA 0.036 4.379 4.340 0.005 0.000 0.207 32 L C 3.248 180.098 176.870 -0.033 0.000 1.078 32 L CA 1.421 56.231 54.840 -0.050 0.000 0.749 32 L CB -0.581 41.443 42.059 -0.057 0.000 0.901 32 L HN 0.186 nan 8.230 nan 0.000 0.433 33 R N 0.216 120.683 120.500 -0.054 0.000 2.115 33 R HA -0.072 4.270 4.340 0.005 0.000 0.230 33 R C 1.559 177.851 176.300 -0.013 0.000 1.111 33 R CA 1.145 57.229 56.100 -0.027 0.000 0.976 33 R CB -0.371 29.909 30.300 -0.033 0.000 0.870 33 R HN 0.399 nan 8.270 nan 0.000 0.445 34 N N 0.368 119.054 118.700 -0.023 0.000 2.336 34 N HA 0.081 4.823 4.740 0.005 0.000 0.189 34 N C -0.156 175.374 175.510 0.033 0.000 1.113 34 N CA 0.216 53.266 53.050 0.000 0.000 0.858 34 N CB 0.535 39.014 38.487 -0.013 0.000 0.970 34 N HN 0.131 nan 8.380 nan 0.000 0.471 35 A N -0.124 122.717 122.820 0.035 0.000 2.388 35 A HA 0.543 4.866 4.320 0.005 0.000 0.257 35 A C 1.524 179.138 177.584 0.050 0.000 1.095 35 A CA -0.059 52.016 52.037 0.062 0.000 0.791 35 A CB 0.330 19.367 19.000 0.063 0.000 1.029 35 A HN 0.217 nan 8.150 nan 0.000 0.489 36 G N 0.564 109.397 108.800 0.055 0.000 2.448 36 G HA2 0.403 4.366 3.960 0.005 0.000 0.218 36 G HA3 0.403 4.366 3.960 0.005 0.000 0.218 36 G C 0.526 175.450 174.900 0.040 0.000 1.135 36 G CA 1.259 46.385 45.100 0.043 0.000 0.784 36 G HN 1.690 nan 8.290 nan 0.000 0.543 37 A N -0.993 121.854 122.820 0.046 0.000 2.612 37 A HA 0.683 5.005 4.320 0.005 0.000 0.293 37 A C -1.612 176.004 177.584 0.053 0.000 1.075 37 A CA -0.672 51.392 52.037 0.044 0.000 0.680 37 A CB 0.907 19.932 19.000 0.041 0.000 1.279 37 A HN 0.119 nan 8.150 nan 0.000 0.411 38 I N 1.422 122.023 120.570 0.052 0.000 2.382 38 I HA 0.554 4.727 4.170 0.005 0.000 0.286 38 I C 0.501 176.660 176.117 0.070 0.000 1.002 38 I CA -0.466 60.870 61.300 0.060 0.000 1.135 38 I CB 1.862 39.892 38.000 0.049 0.000 1.288 38 I HN 0.774 nan 8.210 nan 0.000 0.448 39 A N 6.310 129.194 122.820 0.106 0.000 2.289 39 A HA 0.748 5.071 4.320 0.005 0.000 0.298 39 A C -0.254 177.457 177.584 0.211 0.000 1.208 39 A CA -0.366 51.773 52.037 0.170 0.000 0.845 39 A CB 0.453 19.580 19.000 0.212 0.000 1.125 39 A HN 0.946 nan 8.150 nan 0.000 0.517 40 C N 0.462 119.765 119.300 0.005 0.000 3.288 40 C HA 0.673 5.136 4.460 0.005 0.000 0.318 40 C C 0.775 175.252 174.990 -0.855 0.000 1.356 40 C CA -0.446 58.431 59.018 -0.235 0.000 1.359 40 C CB 1.115 28.789 27.740 -0.109 0.000 1.688 40 C HN 0.978 nan 8.230 nan 0.000 0.467 41 E N -0.086 119.599 120.200 -0.859 0.000 2.190 41 E HA -0.017 4.336 4.350 0.005 0.000 0.191 41 E C -0.281 176.078 176.600 -0.401 0.000 0.978 41 E CA 0.740 56.647 56.400 -0.822 0.000 0.839 41 E CB 0.239 29.660 29.700 -0.466 0.000 0.787 41 E HN 0.738 nan 8.360 nan 0.000 0.473 42 D N 0.163 120.432 120.400 -0.218 0.000 2.420 42 D HA 0.023 4.665 4.640 0.005 0.000 0.255 42 D C 0.767 177.034 176.300 -0.056 0.000 1.185 42 D CA -0.036 53.917 54.000 -0.078 0.000 0.904 42 D CB 1.264 42.041 40.800 -0.039 0.000 1.102 42 D HN 0.068 nan 8.370 nan 0.000 0.534 43 T N 1.271 115.804 114.554 -0.036 0.000 2.788 43 T HA -0.191 4.162 4.350 0.005 0.000 0.268 43 T C 1.837 176.536 174.700 -0.002 0.000 1.044 43 T CA 0.885 62.974 62.100 -0.018 0.000 1.139 43 T CB 0.076 68.944 68.868 0.001 0.000 0.867 43 T HN 0.337 nan 8.240 nan 0.000 0.454 44 R N 0.799 121.301 120.500 0.003 0.000 2.073 44 R HA -0.045 4.298 4.340 0.005 0.000 0.234 44 R C 2.780 179.082 176.300 0.004 0.000 1.134 44 R CA 1.106 57.209 56.100 0.006 0.000 0.952 44 R CB -0.077 30.227 30.300 0.006 0.000 0.850 44 R HN 0.224 nan 8.270 nan 0.000 0.433 45 R N -0.294 120.206 120.500 0.000 0.000 2.092 45 R HA -0.042 4.301 4.340 0.005 0.000 0.231 45 R C 2.192 178.497 176.300 0.009 0.000 1.119 45 R CA 1.738 57.838 56.100 0.001 0.000 0.970 45 R CB -0.882 29.417 30.300 -0.003 0.000 0.864 45 R HN 0.327 nan 8.270 nan 0.000 0.440 46 T N 1.075 115.633 114.554 0.007 0.000 2.746 46 T HA -0.076 4.277 4.350 0.005 0.000 0.267 46 T C 2.043 176.763 174.700 0.034 0.000 1.039 46 T CA 1.658 63.770 62.100 0.020 0.000 1.142 46 T CB -0.128 68.744 68.868 0.006 0.000 0.866 46 T HN 0.214 nan 8.240 nan 0.000 0.444 47 S N 1.136 116.850 115.700 0.024 0.000 2.368 47 S HA -0.012 4.461 4.470 0.005 0.000 0.225 47 S C 2.043 176.664 174.600 0.036 0.000 1.030 47 S CA 0.896 59.114 58.200 0.030 0.000 0.999 47 S CB -0.439 62.773 63.200 0.020 0.000 0.844 47 S HN 0.414 nan 8.310 nan 0.000 0.459 48 I N 1.043 121.629 120.570 0.026 0.000 2.208 48 I HA -0.205 3.968 4.170 0.005 0.000 0.245 48 I C 2.328 178.471 176.117 0.044 0.000 1.097 48 I CA 0.903 62.217 61.300 0.024 0.000 1.363 48 I CB -0.337 37.665 38.000 0.005 0.000 1.051 48 I HN 0.244 nan 8.210 nan 0.000 0.413 49 L N 0.716 121.974 121.223 0.058 0.000 2.017 49 L HA -0.205 4.138 4.340 0.005 0.000 0.208 49 L C 2.324 179.328 176.870 0.223 0.000 1.073 49 L CA 1.876 56.789 54.840 0.122 0.000 0.745 49 L CB -0.398 41.732 42.059 0.119 0.000 0.894 49 L HN 0.117 nan 8.230 nan 0.000 0.432 50 L N -0.382 120.936 121.223 0.158 0.000 2.046 50 L HA -0.229 4.114 4.340 0.005 0.000 0.208 50 L C 2.690 179.641 176.870 0.135 0.000 1.077 50 L CA 1.789 56.725 54.840 0.160 0.000 0.747 50 L CB -0.689 41.425 42.059 0.093 0.000 0.896 50 L HN 0.336 nan 8.230 nan 0.000 0.432 51 K N -0.370 120.079 120.400 0.082 0.000 2.097 51 K HA -0.275 4.048 4.320 0.005 0.000 0.206 51 K C 2.183 178.782 176.600 -0.001 0.000 1.049 51 K CA 1.650 57.960 56.287 0.038 0.000 0.933 51 K CB -0.147 32.366 32.500 0.022 0.000 0.717 51 K HN 0.295 nan 8.250 nan 0.000 0.442 52 H N -0.842 118.153 119.070 -0.126 0.000 2.390 52 H HA -0.141 4.418 4.556 0.004 0.000 0.298 52 H C 0.875 175.934 175.328 -0.449 0.000 1.106 52 H CA 2.246 58.095 56.048 -0.332 0.000 1.297 52 H CB -0.009 29.456 29.762 -0.496 0.000 1.375 52 H HN 0.198 nan 8.280 nan 0.000 0.509 53 F N -0.610 119.345 119.950 0.007 0.000 2.693 53 F HA 0.273 4.802 4.527 0.004 0.000 0.303 53 F C 1.810 177.578 175.800 -0.053 0.000 1.097 53 F CA 0.516 58.486 58.000 -0.050 0.000 1.330 53 F CB 0.371 39.370 39.000 -0.001 0.000 1.067 53 F HN 0.354 nan 8.300 nan 0.000 0.565 54 G N 1.405 110.242 108.800 0.061 0.000 2.176 54 G HA2 -0.317 3.645 3.960 0.005 0.000 0.252 54 G HA3 -0.317 3.645 3.960 0.005 0.000 0.252 54 G C 0.142 175.077 174.900 0.059 0.000 1.024 54 G CA -0.124 44.998 45.100 0.037 0.000 0.755 54 G HN 0.359 nan 8.290 nan 0.000 0.507 55 I N 1.067 121.688 120.570 0.086 0.000 2.291 55 I HA 0.330 4.502 4.170 0.005 0.000 0.290 55 I C 0.467 176.614 176.117 0.051 0.000 1.050 55 I CA -0.248 61.093 61.300 0.069 0.000 1.245 55 I CB 0.731 38.779 38.000 0.081 0.000 1.405 55 I HN 0.139 nan 8.210 nan 0.000 0.478 56 E N 3.899 124.121 120.200 0.036 0.000 2.221 56 E HA 0.528 4.880 4.350 0.005 0.000 0.268 56 E C 0.714 177.329 176.600 0.025 0.000 0.933 56 E CA -0.434 55.983 56.400 0.028 0.000 0.809 56 E CB 1.926 31.638 29.700 0.021 0.000 1.190 56 E HN 0.796 nan 8.360 nan 0.000 0.406 57 G N 1.665 110.479 108.800 0.023 0.000 2.176 57 G HA2 -0.224 3.739 3.960 0.005 0.000 0.253 57 G HA3 -0.224 3.739 3.960 0.005 0.000 0.253 57 G C 0.045 174.959 174.900 0.023 0.000 0.979 57 G CA -0.119 44.994 45.100 0.021 0.000 0.641 57 G HN 0.271 nan 8.290 nan 0.000 0.530 58 K N 0.733 121.149 120.400 0.026 0.000 2.350 58 K HA 0.257 4.579 4.320 0.005 0.000 0.279 58 K C 0.802 177.418 176.600 0.027 0.000 1.027 58 K CA -0.557 55.747 56.287 0.028 0.000 0.969 58 K CB 1.017 33.536 32.500 0.031 0.000 0.954 58 K HN 0.525 nan 8.250 nan 0.000 0.474 59 R N 3.680 124.197 120.500 0.027 0.000 2.347 59 R HA 0.154 4.497 4.340 0.005 0.000 0.304 59 R C -0.493 175.824 176.300 0.029 0.000 1.072 59 R CA -0.232 55.884 56.100 0.027 0.000 0.980 59 R CB 0.269 30.585 30.300 0.027 0.000 0.986 59 R HN 0.466 nan 8.270 nan 0.000 0.448 60 L N 4.908 126.146 121.223 0.026 0.000 2.295 60 L HA 0.409 4.752 4.340 0.005 0.000 0.285 60 L C -0.575 176.309 176.870 0.023 0.000 1.035 60 L CA -1.131 53.722 54.840 0.023 0.000 0.806 60 L CB 1.944 44.010 42.059 0.013 0.000 1.214 60 L HN 0.395 nan 8.230 nan 0.000 0.426 61 V N 2.151 122.082 119.914 0.029 0.000 2.334 61 V HA 0.143 4.266 4.120 0.005 0.000 0.281 61 V C 0.469 176.568 176.094 0.009 0.000 1.016 61 V CA -0.348 61.974 62.300 0.036 0.000 0.832 61 V CB 1.460 33.317 31.823 0.057 0.000 0.999 61 V HN 0.841 nan 8.190 nan 0.000 0.439 62 S N 4.727 120.413 115.700 -0.022 0.000 2.525 62 S HA 0.106 4.578 4.470 0.005 0.000 0.285 62 S C 0.271 174.817 174.600 -0.090 0.000 1.283 62 S CA -0.151 57.966 58.200 -0.139 0.000 1.072 62 S CB -0.010 63.168 63.200 -0.036 0.000 0.867 62 S HN 0.739 nan 8.310 nan 0.000 0.492 63 Y N 2.642 122.835 120.300 -0.178 0.000 2.801 63 Y HA 0.475 5.027 4.550 0.004 0.000 0.318 63 Y C 0.120 175.969 175.900 -0.084 0.000 1.073 63 Y CA -1.206 56.835 58.100 -0.098 0.000 1.360 63 Y CB -1.401 37.022 38.460 -0.061 0.000 1.220 63 Y HN 0.658 nan 8.280 nan 0.000 0.536 64 H N -0.296 118.828 119.070 0.090 0.000 2.929 64 H HA 0.070 4.628 4.556 0.004 0.000 0.358 64 H C 1.294 176.712 175.328 0.150 0.000 1.111 64 H CA 0.934 57.047 56.048 0.109 0.000 1.409 64 H CB 1.029 30.841 29.762 0.083 0.000 1.373 64 H HN 0.353 nan 8.280 nan 0.000 0.610 65 S N 1.567 117.440 115.700 0.288 0.000 2.380 65 S HA -0.288 4.185 4.470 0.005 0.000 0.229 65 S C 1.913 176.633 174.600 0.200 0.000 1.050 65 S CA 1.809 60.133 58.200 0.207 0.000 1.100 65 S CB -0.387 62.922 63.200 0.182 0.000 0.984 65 S HN 0.606 nan 8.310 nan 0.000 0.434 66 F N 4.141 124.147 119.950 0.094 0.000 2.091 66 F HA -0.176 4.352 4.527 0.003 0.000 0.299 66 F C 1.873 177.713 175.800 0.066 0.000 1.103 66 F CA 1.840 59.877 58.000 0.061 0.000 1.228 66 F CB -0.430 38.592 39.000 0.037 0.000 0.984 66 F HN 0.346 nan 8.300 nan 0.000 0.477 67 N N 0.248 118.984 118.700 0.060 0.000 2.276 67 N HA -0.073 4.669 4.740 0.005 0.000 0.212 67 N C 1.284 176.787 175.510 -0.011 0.000 1.127 67 N CA 0.648 53.666 53.050 -0.054 0.000 0.834 67 N CB -0.258 38.289 38.487 0.100 0.000 1.014 67 N HN 0.417 nan 8.380 nan 0.000 0.491 68 E N 1.669 121.878 120.200 0.014 0.000 2.058 68 E HA -0.214 4.138 4.350 0.005 0.000 0.194 68 E C 1.363 177.960 176.600 -0.004 0.000 0.997 68 E CA 1.678 58.102 56.400 0.039 0.000 0.801 68 E CB -0.040 29.688 29.700 0.046 0.000 0.746 68 E HN 0.525 nan 8.360 nan 0.000 0.450 69 E N -0.161 120.013 120.200 -0.044 0.000 2.085 69 E HA -0.240 4.112 4.350 0.005 0.000 0.194 69 E C 2.271 178.848 176.600 -0.039 0.000 0.994 69 E CA 1.246 57.617 56.400 -0.049 0.000 0.801 69 E CB -0.190 29.466 29.700 -0.073 0.000 0.743 69 E HN 0.167 nan 8.360 nan 0.000 0.453 70 R N 0.554 121.027 120.500 -0.045 0.000 2.075 70 R HA -0.100 4.243 4.340 0.005 0.000 0.232 70 R C 2.269 178.569 176.300 0.001 0.000 1.126 70 R CA 1.235 57.321 56.100 -0.024 0.000 0.963 70 R CB -0.174 30.111 30.300 -0.026 0.000 0.858 70 R HN 0.158 nan 8.270 nan 0.000 0.435 71 A N 0.209 123.041 122.820 0.020 0.000 1.902 71 A HA -0.101 4.222 4.320 0.005 0.000 0.217 71 A C 2.240 179.837 177.584 0.022 0.000 1.181 71 A CA 1.532 53.594 52.037 0.042 0.000 0.623 71 A CB -0.550 18.501 19.000 0.086 0.000 0.818 71 A HN 0.225 nan 8.150 nan 0.000 0.443 72 V N 0.576 120.492 119.914 0.002 0.000 2.287 72 V HA -0.308 3.815 4.120 0.005 0.000 0.248 72 V C 2.709 178.792 176.094 -0.019 0.000 1.053 72 V CA 2.432 64.720 62.300 -0.019 0.000 1.027 72 V CB -0.876 30.926 31.823 -0.035 0.000 0.646 72 V HN 0.787 nan 8.190 nan 0.000 0.447 73 R N 0.121 120.611 120.500 -0.017 0.000 2.103 73 R HA -0.256 4.087 4.340 0.005 0.000 0.242 73 R C 2.252 178.547 176.300 -0.007 0.000 1.142 73 R CA 2.247 58.337 56.100 -0.015 0.000 0.960 73 R CB -0.385 29.905 30.300 -0.016 0.000 0.858 73 R HN 0.598 nan 8.270 nan 0.000 0.439 74 Q N -0.050 119.751 119.800 0.001 0.000 2.084 74 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 74 Q C 2.239 178.244 176.000 0.009 0.000 0.978 74 Q CA 1.831 57.640 55.803 0.009 0.000 0.844 74 Q CB 0.060 28.809 28.738 0.018 0.000 0.898 74 Q HN 0.246 nan 8.270 nan 0.000 0.426 75 V N 0.852 120.769 119.914 0.006 0.000 2.379 75 V HA -0.208 3.915 4.120 0.005 0.000 0.245 75 V C 2.134 178.222 176.094 -0.009 0.000 1.044 75 V CA 1.042 63.344 62.300 0.003 0.000 1.036 75 V CB -0.346 31.477 31.823 0.000 0.000 0.664 75 V HN 0.355 nan 8.190 nan 0.000 0.453 76 I N -0.021 120.538 120.570 -0.018 0.000 2.208 76 I HA -0.174 3.999 4.170 0.005 0.000 0.245 76 I C 2.619 178.725 176.117 -0.017 0.000 1.097 76 I CA 1.492 62.777 61.300 -0.025 0.000 1.363 76 I CB -1.254 36.727 38.000 -0.031 0.000 1.051 76 I HN 0.391 nan 8.210 nan 0.000 0.413 77 E N 0.700 120.894 120.200 -0.010 0.000 2.058 77 E HA -0.197 4.156 4.350 0.005 0.000 0.194 77 E C 2.450 179.051 176.600 0.002 0.000 0.997 77 E CA 1.055 57.452 56.400 -0.004 0.000 0.801 77 E CB -0.320 29.380 29.700 -0.001 0.000 0.746 77 E HN 0.462 nan 8.360 nan 0.000 0.450 78 L N 0.459 121.686 121.223 0.006 0.000 2.017 78 L HA -0.192 4.151 4.340 0.005 0.000 0.208 78 L C 2.612 179.490 176.870 0.013 0.000 1.073 78 L CA 0.824 55.672 54.840 0.014 0.000 0.745 78 L CB -0.353 41.718 42.059 0.021 0.000 0.894 78 L HN 0.111 nan 8.230 nan 0.000 0.432 79 L N -0.875 120.348 121.223 0.001 0.000 2.046 79 L HA -0.202 4.141 4.340 0.005 0.000 0.208 79 L C 2.608 179.471 176.870 -0.012 0.000 1.077 79 L CA 1.081 55.915 54.840 -0.010 0.000 0.747 79 L CB -0.581 41.459 42.059 -0.033 0.000 0.896 79 L HN 0.260 nan 8.230 nan 0.000 0.432 80 E N 0.254 120.446 120.200 -0.014 0.000 2.208 80 E HA -0.176 4.177 4.350 0.005 0.000 0.193 80 E C 1.800 178.402 176.600 0.003 0.000 0.988 80 E CA 0.827 57.219 56.400 -0.014 0.000 0.828 80 E CB -0.041 29.649 29.700 -0.017 0.000 0.763 80 E HN 0.581 nan 8.360 nan 0.000 0.478 81 E N -0.409 119.798 120.200 0.012 0.000 2.511 81 E HA 0.044 4.397 4.350 0.005 0.000 0.196 81 E C 0.851 177.476 176.600 0.042 0.000 1.066 81 E CA 0.380 56.793 56.400 0.022 0.000 0.871 81 E CB 0.246 29.957 29.700 0.019 0.000 0.863 81 E HN 0.340 nan 8.360 nan 0.000 0.520 82 G N 0.925 109.757 108.800 0.054 0.000 2.159 82 G HA2 -0.221 3.742 3.960 0.005 0.000 0.227 82 G HA3 -0.221 3.742 3.960 0.005 0.000 0.227 82 G C 0.207 175.175 174.900 0.114 0.000 0.986 82 G CA 0.078 45.244 45.100 0.111 0.000 0.651 82 G HN 0.193 nan 8.290 nan 0.000 0.523 83 S N 1.178 116.921 115.700 0.072 0.000 2.508 83 S HA 0.558 5.031 4.470 0.005 0.000 0.284 83 S C -0.159 174.486 174.600 0.075 0.000 1.192 83 S CA -0.694 57.549 58.200 0.072 0.000 1.070 83 S CB 1.434 64.666 63.200 0.053 0.000 1.004 83 S HN 0.309 nan 8.310 nan 0.000 0.493 84 D N 1.464 121.928 120.400 0.106 0.000 2.362 84 D HA 0.359 5.002 4.640 0.005 0.000 0.242 84 D C -0.354 176.012 176.300 0.110 0.000 1.132 84 D CA -0.001 54.078 54.000 0.131 0.000 0.907 84 D CB 0.861 41.819 40.800 0.263 0.000 1.195 84 D HN 0.132 nan 8.370 nan 0.000 0.429 85 V N 0.579 120.555 119.914 0.103 0.000 2.656 85 V HA 0.605 4.728 4.120 0.005 0.000 0.307 85 V C -0.194 175.981 176.094 0.135 0.000 1.051 85 V CA -0.983 61.372 62.300 0.091 0.000 0.893 85 V CB 1.846 33.698 31.823 0.047 0.000 0.999 85 V HN 0.680 nan 8.190 nan 0.000 0.426 86 A N 4.916 127.811 122.820 0.126 0.000 2.276 86 A HA 0.793 5.116 4.320 0.005 0.000 0.316 86 A C -0.755 176.893 177.584 0.106 0.000 1.229 86 A CA -0.399 51.718 52.037 0.134 0.000 0.851 86 A CB 0.728 19.785 19.000 0.095 0.000 1.165 86 A HN 0.904 nan 8.150 nan 0.000 0.513 87 L N 4.413 125.696 121.223 0.101 0.000 2.276 87 L HA 0.586 4.929 4.340 0.005 0.000 0.286 87 L C -1.281 175.663 176.870 0.122 0.000 1.024 87 L CA -0.585 54.318 54.840 0.105 0.000 0.826 87 L CB 1.120 43.191 42.059 0.020 0.000 1.211 87 L HN 0.430 nan 8.230 nan 0.000 0.422 88 V N 3.629 123.642 119.914 0.165 0.000 2.370 88 V HA 0.380 4.503 4.120 0.005 0.000 0.283 88 V C 0.489 176.682 176.094 0.165 0.000 1.023 88 V CA -0.470 61.904 62.300 0.124 0.000 0.857 88 V CB 1.769 33.641 31.823 0.081 0.000 0.985 88 V HN 0.853 nan 8.190 nan 0.000 0.443 89 T N 0.698 115.329 114.554 0.128 0.000 2.909 89 T HA 0.418 4.771 4.350 0.005 0.000 0.286 89 T C -0.270 174.477 174.700 0.079 0.000 1.002 89 T CA -0.911 61.271 62.100 0.136 0.000 1.074 89 T CB 1.126 70.059 68.868 0.109 0.000 0.984 89 T HN 0.510 nan 8.240 nan 0.000 0.495 90 D N 1.603 122.043 120.400 0.066 0.000 2.449 90 D HA 0.368 5.011 4.640 0.005 0.000 0.236 90 D C 0.601 176.921 176.300 0.033 0.000 1.149 90 D CA 0.215 54.236 54.000 0.035 0.000 0.878 90 D CB 0.283 41.100 40.800 0.028 0.000 1.198 90 D HN 0.932 nan 8.370 nan 0.000 0.446 91 A N 1.328 124.160 122.820 0.021 0.000 2.540 91 A HA 0.521 4.844 4.320 0.005 0.000 0.239 91 A C 0.842 178.436 177.584 0.016 0.000 1.061 91 A CA 0.721 52.767 52.037 0.016 0.000 0.758 91 A CB -0.084 18.919 19.000 0.006 0.000 0.991 91 A HN 0.750 nan 8.150 nan 0.000 0.502 92 G N -0.513 108.297 108.800 0.015 0.000 2.312 92 G HA2 0.512 4.474 3.960 0.005 0.000 0.347 92 G HA3 0.512 4.474 3.960 0.005 0.000 0.347 92 G C -0.722 174.187 174.900 0.016 0.000 1.564 92 G CA 0.003 45.112 45.100 0.014 0.000 0.981 92 G HN 1.707 nan 8.290 nan 0.000 0.678 93 T N 2.012 116.574 114.554 0.012 0.000 3.143 93 T HA 0.711 5.064 4.350 0.005 0.000 0.312 93 T C -2.142 172.563 174.700 0.008 0.000 0.986 93 T CA -0.532 61.575 62.100 0.012 0.000 1.024 93 T CB 1.240 70.115 68.868 0.011 0.000 1.030 93 T HN 0.827 nan 8.240 nan 0.000 0.448 94 P HA 0.711 nan 4.420 nan 0.000 0.276 94 P C -1.285 176.023 177.300 0.014 0.000 1.244 94 P CA -0.723 62.382 63.100 0.008 0.000 0.801 94 P CB 0.926 32.627 31.700 0.002 0.000 1.006 95 A N 2.378 125.210 122.820 0.020 0.000 2.258 95 A HA 0.510 4.833 4.320 0.005 0.000 0.316 95 A C -0.165 177.438 177.584 0.030 0.000 1.279 95 A CA -0.717 51.338 52.037 0.030 0.000 0.876 95 A CB 0.176 19.201 19.000 0.042 0.000 1.170 95 A HN 0.424 nan 8.150 nan 0.000 0.520 96 I N 2.182 122.770 120.570 0.030 0.000 2.342 96 I HA 0.441 4.614 4.170 0.005 0.000 0.291 96 I C 0.545 176.696 176.117 0.057 0.000 1.010 96 I CA 0.075 61.391 61.300 0.026 0.000 1.308 96 I CB 0.980 38.989 38.000 0.015 0.000 1.400 96 I HN 0.564 nan 8.210 nan 0.000 0.488 97 S N 4.444 120.183 115.700 0.065 0.000 2.609 97 S HA 0.212 4.685 4.470 0.005 0.000 0.250 97 S C 0.466 175.127 174.600 0.102 0.000 1.112 97 S CA -0.614 57.653 58.200 0.112 0.000 1.102 97 S CB 0.552 63.855 63.200 0.172 0.000 1.124 97 S HN 0.636 nan 8.310 nan 0.000 0.460 98 D N 4.415 124.873 120.400 0.097 0.000 2.117 98 D HA 0.020 4.663 4.640 0.005 0.000 0.197 98 D C -1.000 175.380 176.300 0.134 0.000 0.987 98 D CA 1.499 55.567 54.000 0.114 0.000 0.829 98 D CB -0.169 40.684 40.800 0.088 0.000 0.961 98 D HN 0.459 nan 8.370 nan 0.000 0.460 99 P HA -0.033 nan 4.420 nan 0.000 0.216 99 P C 1.460 178.677 177.300 -0.138 0.000 1.150 99 P CA 1.637 64.796 63.100 0.097 0.000 0.837 99 P CB -0.259 31.612 31.700 0.285 0.000 0.786 100 G N -1.084 107.563 108.800 -0.255 0.000 2.421 100 G HA2 -0.310 3.652 3.960 0.005 0.000 0.216 100 G HA3 -0.310 3.652 3.960 0.005 0.000 0.216 100 G C 1.592 176.354 174.900 -0.230 0.000 1.171 100 G CA 0.637 45.398 45.100 -0.566 0.000 0.775 100 G HN 0.218 nan 8.290 nan 0.000 0.543 101 Y N 2.195 122.398 120.300 -0.162 0.000 2.165 101 Y HA -0.046 4.507 4.550 0.005 0.000 0.286 101 Y C 1.945 177.788 175.900 -0.094 0.000 1.155 101 Y CA 1.272 59.311 58.100 -0.103 0.000 1.164 101 Y CB -0.769 37.657 38.460 -0.057 0.000 0.978 101 Y HN 0.107 nan 8.280 nan 0.000 0.513 105 S N 0.964 116.448 115.700 -0.360 0.000 2.370 105 S HA -0.050 4.422 4.470 0.005 0.000 0.226 105 S C 2.205 176.716 174.600 -0.148 0.000 1.033 105 S CA 1.935 59.946 58.200 -0.315 0.000 1.011 105 S CB -0.377 62.500 63.200 -0.538 0.000 0.852 105 S HN 1.168 nan 8.310 nan 0.000 0.457 106 A N 1.432 124.161 122.820 -0.152 0.000 1.902 106 A HA 0.121 4.444 4.320 0.005 0.000 0.217 106 A C 2.352 179.888 177.584 -0.080 0.000 1.181 106 A CA 1.696 53.671 52.037 -0.103 0.000 0.623 106 A CB -1.050 17.893 19.000 -0.096 0.000 0.818 106 A HN 0.518 nan 8.150 nan 0.000 0.443 107 A N -1.038 121.736 122.820 -0.077 0.000 1.902 107 A HA -0.169 4.154 4.320 0.005 0.000 0.217 107 A C 2.062 179.632 177.584 -0.022 0.000 1.181 107 A CA 2.110 54.112 52.037 -0.057 0.000 0.623 107 A CB -0.853 18.107 19.000 -0.066 0.000 0.818 107 A HN 0.718 nan 8.150 nan 0.000 0.443 108 H N 0.147 119.146 119.070 -0.118 0.000 2.353 108 H HA 0.064 4.623 4.556 0.005 0.000 0.300 108 H C 2.144 177.421 175.328 -0.085 0.000 1.090 108 H CA 1.672 57.660 56.048 -0.101 0.000 1.327 108 H CB -0.353 29.346 29.762 -0.105 0.000 1.383 108 H HN 0.371 nan 8.280 nan 0.000 0.508 109 A N 0.492 123.219 122.820 -0.155 0.000 1.972 109 A HA -0.026 4.297 4.320 0.005 0.000 0.219 109 A C 2.431 179.917 177.584 -0.164 0.000 1.169 109 A CA 1.509 53.431 52.037 -0.192 0.000 0.635 109 A CB -1.049 17.884 19.000 -0.111 0.000 0.810 109 A HN 0.567 nan 8.150 nan 0.000 0.446 110 A N -1.792 120.954 122.820 -0.124 0.000 2.238 110 A HA 0.404 4.727 4.320 0.005 0.000 0.208 110 A C 1.754 179.274 177.584 -0.107 0.000 1.177 110 A CA 1.180 53.158 52.037 -0.099 0.000 0.804 110 A CB -0.948 18.007 19.000 -0.074 0.000 0.823 110 A HN 1.895 nan 8.150 nan 0.000 0.482 111 G N -1.265 107.450 108.800 -0.143 0.000 2.137 111 G HA2 -0.205 3.758 3.960 0.005 0.000 0.237 111 G HA3 -0.205 3.758 3.960 0.005 0.000 0.237 111 G C -0.012 174.840 174.900 -0.081 0.000 1.002 111 G CA 0.319 45.342 45.100 -0.128 0.000 0.702 111 G HN 0.441 nan 8.290 nan 0.000 0.515 112 L N 0.558 121.741 121.223 -0.067 0.000 2.357 112 L HA 0.487 4.830 4.340 0.005 0.000 0.273 112 L C -1.804 175.036 176.870 -0.051 0.000 1.080 112 L CA -2.348 52.452 54.840 -0.067 0.000 0.803 112 L CB 1.124 43.140 42.059 -0.071 0.000 1.174 112 L HN -0.128 nan 8.230 nan 0.000 0.443 113 P HA 0.100 nan 4.420 nan 0.000 0.271 113 P C -1.080 176.133 177.300 -0.145 0.000 1.220 113 P CA -0.098 62.940 63.100 -0.104 0.000 0.768 113 P CB 0.766 32.380 31.700 -0.144 0.000 0.848 114 V N 4.969 124.810 119.914 -0.121 0.000 2.444 114 V HA 0.328 4.451 4.120 0.005 0.000 0.294 114 V C -0.090 175.914 176.094 -0.149 0.000 1.022 114 V CA -0.588 61.622 62.300 -0.151 0.000 0.850 114 V CB 2.112 33.864 31.823 -0.118 0.000 0.992 114 V HN 0.200 nan 8.190 nan 0.000 0.426 115 V N 7.406 127.211 119.914 -0.183 0.000 2.409 115 V HA 0.430 4.553 4.120 0.005 0.000 0.290 115 V C -2.307 173.805 176.094 0.029 0.000 1.017 115 V CA -1.751 60.499 62.300 -0.083 0.000 0.841 115 V CB 2.216 33.974 31.823 -0.108 0.000 1.003 115 V HN 0.711 nan 8.190 nan 0.000 0.426 116 P HA 0.242 nan 4.420 nan 0.000 0.275 116 P C -0.659 176.695 177.300 0.090 0.000 1.227 116 P CA -0.081 63.052 63.100 0.054 0.000 0.781 116 P CB 1.448 33.162 31.700 0.024 0.000 0.906 117 V N 5.486 125.455 119.914 0.092 0.000 2.370 117 V HA 0.253 4.376 4.120 0.005 0.000 0.279 117 V C -1.872 174.245 176.094 0.037 0.000 1.029 117 V CA -1.701 60.640 62.300 0.069 0.000 0.870 117 V CB 0.628 32.480 31.823 0.049 0.000 0.984 117 V HN 0.550 nan 8.190 nan 0.000 0.451 118 P HA 0.413 nan 4.420 nan 0.000 0.266 118 P C 0.164 177.474 177.300 0.016 0.000 1.195 118 P CA 0.353 63.466 63.100 0.022 0.000 0.768 118 P CB 0.711 32.424 31.700 0.022 0.000 0.838 119 G N 0.000 108.809 108.800 0.016 0.000 5.446 119 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 119 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 119 G CA 0.000 45.108 45.100 0.013 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925