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 2oqg_1_D DATA FIRST_RESID 3 DATA SEQUENCE VGTYAELASV FAALSDETRW EILTELGRAD QSASSLATRL PVSRQAIAKH DATA SEQUENCE LNALQACGLV ESVKVGREIR YRALGAELNK TARTLERIGA EWDRRLAAIK DATA SEQUENCE QIAES 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.994 176.094 -0.167 0.000 1.182 3 V CA 0.000 62.110 62.300 -0.316 0.000 1.235 3 V CB 0.000 31.514 31.823 -0.516 0.000 1.184 4 G N 1.227 109.993 108.800 -0.057 0.000 2.462 4 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 4 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 4 G C 1.457 176.393 174.900 0.061 0.000 1.121 4 G CA 2.038 47.141 45.100 0.006 0.000 0.758 4 G HN 0.577 nan 8.290 nan 0.000 0.559 5 T N 0.172 114.772 114.554 0.076 0.000 2.665 5 T HA -0.267 4.083 4.350 0.001 0.000 0.268 5 T C 2.036 176.873 174.700 0.229 0.000 1.035 5 T CA 1.348 63.528 62.100 0.134 0.000 1.151 5 T CB -0.492 68.453 68.868 0.128 0.000 0.862 5 T HN 0.232 nan 8.240 nan 0.000 0.438 6 Y N 2.280 122.613 120.300 0.054 0.000 2.014 6 Y HA -0.151 4.399 4.550 0.000 0.000 0.272 6 Y C 3.067 179.010 175.900 0.071 0.000 1.164 6 Y CA 0.619 58.759 58.100 0.067 0.000 1.114 6 Y CB -1.480 37.015 38.460 0.059 0.000 0.961 6 Y HN 0.292 nan 8.280 nan 0.000 0.489 7 A N -0.020 122.956 122.820 0.261 0.000 1.940 7 A HA -0.279 4.041 4.320 0.001 0.000 0.219 7 A C 2.203 179.857 177.584 0.118 0.000 1.176 7 A CA 2.230 54.361 52.037 0.158 0.000 0.631 7 A CB -0.818 18.249 19.000 0.111 0.000 0.814 7 A HN 0.644 nan 8.150 nan 0.000 0.446 8 E N -0.115 120.151 120.200 0.110 0.000 2.076 8 E HA -0.054 4.297 4.350 0.001 0.000 0.190 8 E C 1.827 178.472 176.600 0.075 0.000 0.979 8 E CA 0.855 57.299 56.400 0.073 0.000 0.807 8 E CB -0.514 29.218 29.700 0.055 0.000 0.761 8 E HN 0.509 nan 8.360 nan 0.000 0.454 9 L N 0.854 122.149 121.223 0.121 0.000 2.013 9 L HA -0.222 4.118 4.340 0.001 0.000 0.212 9 L C 2.785 179.801 176.870 0.244 0.000 1.073 9 L CA 1.499 56.448 54.840 0.181 0.000 0.753 9 L CB -0.642 41.556 42.059 0.232 0.000 0.890 9 L HN 0.375 nan 8.230 nan 0.000 0.432 10 A N -0.171 122.761 122.820 0.187 0.000 1.902 10 A HA -0.231 4.090 4.320 0.001 0.000 0.217 10 A C 2.523 180.193 177.584 0.143 0.000 1.181 10 A CA 2.049 54.191 52.037 0.174 0.000 0.623 10 A CB -0.730 18.337 19.000 0.111 0.000 0.818 10 A HN 0.551 nan 8.150 nan 0.000 0.443 11 S N -0.428 115.328 115.700 0.092 0.000 2.368 11 S HA -0.118 4.352 4.470 0.001 0.000 0.224 11 S C 1.783 176.394 174.600 0.019 0.000 1.029 11 S CA 1.428 59.661 58.200 0.056 0.000 0.988 11 S CB -0.945 62.279 63.200 0.041 0.000 0.838 11 S HN 0.242 nan 8.310 nan 0.000 0.462 12 V N 1.000 120.888 119.914 -0.042 0.000 2.295 12 V HA -0.109 4.011 4.120 0.001 0.000 0.246 12 V C 2.338 178.282 176.094 -0.250 0.000 1.049 12 V CA 2.011 64.194 62.300 -0.195 0.000 1.024 12 V CB -1.065 30.548 31.823 -0.350 0.000 0.648 12 V HN 0.461 nan 8.190 nan 0.000 0.447 13 F N 0.675 120.650 119.950 0.041 0.000 2.234 13 F HA -0.053 4.475 4.527 0.001 0.000 0.299 13 F C 2.398 178.222 175.800 0.040 0.000 1.087 13 F CA 1.086 59.111 58.000 0.041 0.000 1.340 13 F CB -1.083 37.932 39.000 0.025 0.000 1.031 13 F HN 0.084 nan 8.300 nan 0.000 0.500 14 A N 0.117 123.042 122.820 0.174 0.000 1.908 14 A HA -0.106 4.215 4.320 0.001 0.000 0.218 14 A C 2.457 180.096 177.584 0.091 0.000 1.181 14 A CA 1.844 53.950 52.037 0.116 0.000 0.627 14 A CB -1.282 17.771 19.000 0.089 0.000 0.818 14 A HN 0.301 nan 8.150 nan 0.000 0.445 15 A N -0.345 122.513 122.820 0.063 0.000 1.902 15 A HA -0.022 4.298 4.320 0.001 0.000 0.217 15 A C 2.076 179.705 177.584 0.075 0.000 1.181 15 A CA 1.488 53.556 52.037 0.051 0.000 0.623 15 A CB -0.548 18.460 19.000 0.014 0.000 0.818 15 A HN 0.477 nan 8.150 nan 0.000 0.443 16 L N 0.614 121.898 121.223 0.102 0.000 2.395 16 L HA -0.075 4.266 4.340 0.001 0.000 0.218 16 L C 2.545 179.531 176.870 0.192 0.000 1.130 16 L CA 1.069 56.038 54.840 0.215 0.000 0.826 16 L CB -0.278 41.931 42.059 0.251 0.000 0.941 16 L HN 0.580 nan 8.230 nan 0.000 0.451 17 S N -2.430 113.347 115.700 0.129 0.000 2.522 17 S HA -0.068 4.402 4.470 0.001 0.000 0.227 17 S C 0.700 175.317 174.600 0.029 0.000 0.986 17 S CA -0.090 58.154 58.200 0.073 0.000 0.929 17 S CB -0.221 63.027 63.200 0.081 0.000 0.769 17 S HN 0.359 nan 8.310 nan 0.000 0.529 18 D N 1.077 121.498 120.400 0.035 0.000 2.193 18 D HA 0.186 4.826 4.640 0.001 0.000 0.244 18 D C 0.551 176.841 176.300 -0.017 0.000 1.064 18 D CA -0.234 53.762 54.000 -0.007 0.000 0.845 18 D CB 1.732 42.512 40.800 -0.032 0.000 1.148 18 D HN 0.280 nan 8.370 nan 0.000 0.464 19 E N 1.708 121.892 120.200 -0.026 0.000 2.106 19 E HA -0.124 4.227 4.350 0.001 0.000 0.192 19 E C 1.196 177.816 176.600 0.032 0.000 0.984 19 E CA 1.064 57.467 56.400 0.004 0.000 0.806 19 E CB 0.407 30.094 29.700 -0.021 0.000 0.750 19 E HN 0.465 nan 8.360 nan 0.000 0.458 20 T N 0.253 114.768 114.554 -0.065 0.000 2.857 20 T HA -0.097 4.253 4.350 0.001 0.000 0.266 20 T C 1.795 176.352 174.700 -0.239 0.000 1.048 20 T CA 1.071 63.115 62.100 -0.094 0.000 1.139 20 T CB -0.155 68.702 68.868 -0.018 0.000 0.874 20 T HN 0.130 nan 8.240 nan 0.000 0.455 21 R N -0.052 120.148 120.500 -0.501 0.000 2.096 21 R HA -0.080 4.260 4.340 0.001 0.000 0.235 21 R C 2.374 178.634 176.300 -0.067 0.000 1.127 21 R CA 1.219 57.082 56.100 -0.396 0.000 0.968 21 R CB -0.298 29.745 30.300 -0.429 0.000 0.861 21 R HN 0.542 nan 8.270 nan 0.000 0.440 22 W N 1.950 123.156 121.300 -0.156 0.000 2.335 22 W HA -0.219 4.441 4.660 0.000 0.000 0.311 22 W C 1.080 177.557 176.519 -0.069 0.000 1.213 22 W CA 1.952 59.245 57.345 -0.087 0.000 1.274 22 W CB -0.177 29.246 29.460 -0.061 0.000 1.148 22 W HN 0.225 nan 8.180 nan 0.000 0.498 23 E N 0.412 120.683 120.200 0.118 0.000 2.058 23 E HA -0.248 4.102 4.350 0.001 0.000 0.194 23 E C 2.129 178.687 176.600 -0.070 0.000 0.997 23 E CA 2.024 58.440 56.400 0.028 0.000 0.801 23 E CB -0.579 29.159 29.700 0.065 0.000 0.746 23 E HN 0.303 nan 8.360 nan 0.000 0.450 24 I N 0.648 121.179 120.570 -0.066 0.000 2.179 24 I HA -0.261 3.910 4.170 0.001 0.000 0.242 24 I C 2.452 178.499 176.117 -0.117 0.000 1.088 24 I CA 0.607 61.863 61.300 -0.073 0.000 1.357 24 I CB -0.179 37.791 38.000 -0.050 0.000 1.051 24 I HN 0.132 nan 8.210 nan 0.000 0.409 25 L N 0.769 121.893 121.223 -0.164 0.000 2.042 25 L HA -0.224 4.116 4.340 0.001 0.000 0.210 25 L C 2.751 179.459 176.870 -0.270 0.000 1.076 25 L CA 2.578 57.290 54.840 -0.213 0.000 0.749 25 L CB -0.959 40.950 42.059 -0.251 0.000 0.893 25 L HN 0.469 nan 8.230 nan 0.000 0.432 26 T N -3.654 110.683 114.554 -0.362 0.000 2.777 26 T HA -0.205 4.145 4.350 0.001 0.000 0.266 26 T C 1.786 176.382 174.700 -0.174 0.000 1.040 26 T CA 1.176 63.077 62.100 -0.331 0.000 1.141 26 T CB -0.483 68.169 68.868 -0.361 0.000 0.868 26 T HN 0.342 nan 8.240 nan 0.000 0.444 27 E N 1.545 121.669 120.200 -0.127 0.000 2.077 27 E HA -0.021 4.329 4.350 0.001 0.000 0.193 27 E C 2.083 178.646 176.600 -0.061 0.000 0.989 27 E CA 1.065 57.422 56.400 -0.073 0.000 0.800 27 E CB -0.813 28.858 29.700 -0.048 0.000 0.746 27 E HN 0.613 nan 8.360 nan 0.000 0.452 28 L N -0.426 120.757 121.223 -0.067 0.000 2.079 28 L HA -0.091 4.249 4.340 0.001 0.000 0.210 28 L C 2.436 179.275 176.870 -0.053 0.000 1.081 28 L CA 1.206 56.022 54.840 -0.040 0.000 0.752 28 L CB -0.702 41.340 42.059 -0.028 0.000 0.896 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 G N -0.438 108.308 108.800 -0.089 0.000 2.448 29 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 29 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 29 G C 1.772 176.634 174.900 -0.064 0.000 1.127 29 G CA 0.265 45.312 45.100 -0.089 0.000 0.766 29 G HN 0.297 nan 8.290 nan 0.000 0.552 30 R N 0.036 120.501 120.500 -0.058 0.000 2.090 30 R HA 0.377 4.717 4.340 0.001 0.000 0.228 30 R C 0.667 176.951 176.300 -0.026 0.000 1.110 30 R CA 0.957 57.033 56.100 -0.039 0.000 0.973 30 R CB -0.039 30.240 30.300 -0.035 0.000 0.869 30 R HN 0.360 nan 8.270 nan 0.000 0.440 31 A N 0.804 123.610 122.820 -0.023 0.000 2.590 31 A HA 0.213 4.533 4.320 0.001 0.000 0.296 31 A C -1.866 175.717 177.584 -0.002 0.000 1.050 31 A CA -1.044 50.986 52.037 -0.012 0.000 0.697 31 A CB 0.945 19.940 19.000 -0.008 0.000 1.277 31 A HN 0.020 nan 8.150 nan 0.000 0.411 32 D N 2.252 122.653 120.400 0.002 0.000 2.458 32 D HA 0.395 5.035 4.640 0.001 0.000 0.243 32 D C -0.133 176.185 176.300 0.029 0.000 1.146 32 D CA 0.823 54.834 54.000 0.018 0.000 0.877 32 D CB 0.610 41.413 40.800 0.005 0.000 1.176 32 D HN 0.370 nan 8.370 nan 0.000 0.461 33 Q N 0.633 120.471 119.800 0.064 0.000 2.421 33 Q HA 0.372 4.713 4.340 0.001 0.000 0.280 33 Q C -0.306 175.781 176.000 0.145 0.000 1.085 33 Q CA -0.671 55.175 55.803 0.073 0.000 0.807 33 Q CB 2.373 31.143 28.738 0.054 0.000 1.405 33 Q HN 0.384 nan 8.270 nan 0.000 0.419 34 S N -0.137 115.637 115.700 0.123 0.000 2.686 34 S HA 0.529 4.999 4.470 0.001 0.000 0.270 34 S C 0.985 175.691 174.600 0.176 0.000 1.194 34 S CA 0.481 58.796 58.200 0.193 0.000 0.990 34 S CB 0.895 64.157 63.200 0.103 0.000 1.029 34 S HN 0.664 nan 8.310 nan 0.000 0.560 35 A N 1.417 124.352 122.820 0.192 0.000 1.930 35 A HA 0.039 4.359 4.320 0.001 0.000 0.217 35 A C 2.382 179.991 177.584 0.041 0.000 1.175 35 A CA 1.867 53.941 52.037 0.063 0.000 0.627 35 A CB -1.253 17.779 19.000 0.052 0.000 0.815 35 A HN 0.704 nan 8.150 nan 0.000 0.443 36 S N -0.386 115.347 115.700 0.054 0.000 2.359 36 S HA -0.168 4.302 4.470 0.001 0.000 0.224 36 S C 2.396 177.012 174.600 0.028 0.000 1.035 36 S CA 1.680 59.900 58.200 0.034 0.000 1.018 36 S CB -0.357 62.863 63.200 0.033 0.000 0.876 36 S HN 0.746 nan 8.310 nan 0.000 0.448 37 S N 0.935 116.655 115.700 0.035 0.000 2.382 37 S HA -0.011 4.459 4.470 0.001 0.000 0.228 37 S C 1.815 176.427 174.600 0.020 0.000 1.027 37 S CA 0.893 59.108 58.200 0.026 0.000 0.991 37 S CB -0.426 62.793 63.200 0.031 0.000 0.823 37 S HN 0.448 nan 8.310 nan 0.000 0.469 38 L N 0.883 122.119 121.223 0.021 0.000 2.056 38 L HA -0.033 4.307 4.340 0.001 0.000 0.207 38 L C 3.026 179.900 176.870 0.007 0.000 1.078 38 L CA 1.194 56.038 54.840 0.008 0.000 0.749 38 L CB -0.698 41.357 42.059 -0.007 0.000 0.901 38 L HN 0.456 nan 8.230 nan 0.000 0.433 39 A N -0.578 122.247 122.820 0.009 0.000 1.902 39 A HA -0.192 4.129 4.320 0.001 0.000 0.217 39 A C 2.342 179.932 177.584 0.010 0.000 1.181 39 A CA 2.274 54.317 52.037 0.009 0.000 0.623 39 A CB -0.867 18.138 19.000 0.009 0.000 0.818 39 A HN 0.373 nan 8.150 nan 0.000 0.443 40 T N -0.408 114.152 114.554 0.011 0.000 2.746 40 T HA -0.112 4.238 4.350 0.001 0.000 0.267 40 T C 2.028 176.733 174.700 0.009 0.000 1.039 40 T CA 1.673 63.779 62.100 0.010 0.000 1.142 40 T CB -0.177 68.697 68.868 0.010 0.000 0.866 40 T HN 0.525 nan 8.240 nan 0.000 0.444 41 R N -0.255 120.251 120.500 0.009 0.000 2.173 41 R HA 0.287 4.627 4.340 0.001 0.000 0.208 41 R C 0.298 176.602 176.300 0.007 0.000 1.035 41 R CA 0.398 56.502 56.100 0.007 0.000 1.004 41 R CB 0.102 30.405 30.300 0.005 0.000 0.917 41 R HN 0.300 nan 8.270 nan 0.000 0.462 42 L N 1.664 122.892 121.223 0.008 0.000 2.333 42 L HA 0.393 4.733 4.340 0.001 0.000 0.269 42 L C -2.106 174.772 176.870 0.014 0.000 1.010 42 L CA -2.359 52.487 54.840 0.011 0.000 0.818 42 L CB 1.933 43.998 42.059 0.010 0.000 1.306 42 L HN -0.187 nan 8.230 nan 0.000 0.430 43 P HA 0.111 nan 4.420 nan 0.000 0.230 43 P C -0.706 176.608 177.300 0.024 0.000 1.791 43 P CA 0.227 63.338 63.100 0.019 0.000 1.020 43 P CB 0.567 32.279 31.700 0.019 0.000 1.977 44 V N 1.091 121.019 119.914 0.024 0.000 3.114 44 V HA 0.541 4.662 4.120 0.001 0.000 0.308 44 V C -0.357 175.752 176.094 0.025 0.000 1.168 44 V CA -0.733 61.587 62.300 0.032 0.000 1.015 44 V CB 2.657 34.505 31.823 0.041 0.000 1.050 44 V HN 0.375 nan 8.190 nan 0.000 0.433 45 S N 4.613 120.329 115.700 0.027 0.000 2.610 45 S HA 0.448 4.918 4.470 0.001 0.000 0.273 45 S C 0.880 175.483 174.600 0.005 0.000 1.274 45 S CA -0.448 57.759 58.200 0.013 0.000 1.023 45 S CB 1.231 64.436 63.200 0.008 0.000 0.962 45 S HN 0.791 nan 8.310 nan 0.000 0.523 46 R N 0.750 121.249 120.500 -0.002 0.000 2.127 46 R HA -0.161 4.179 4.340 0.001 0.000 0.238 46 R C 2.401 178.686 176.300 -0.025 0.000 1.134 46 R CA 1.617 57.711 56.100 -0.010 0.000 0.975 46 R CB -0.446 29.851 30.300 -0.005 0.000 0.865 46 R HN 0.858 nan 8.270 nan 0.000 0.447 47 Q N 0.840 120.624 119.800 -0.027 0.000 2.050 47 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 47 Q C 2.125 178.073 176.000 -0.086 0.000 0.980 47 Q CA 1.748 57.522 55.803 -0.047 0.000 0.840 47 Q CB -0.097 28.618 28.738 -0.038 0.000 0.898 47 Q HN 0.393 nan 8.270 nan 0.000 0.424 48 A N 0.682 123.461 122.820 -0.068 0.000 1.902 48 A HA -0.157 4.163 4.320 0.001 0.000 0.217 48 A C 2.002 179.529 177.584 -0.095 0.000 1.181 48 A CA 1.338 53.309 52.037 -0.110 0.000 0.623 48 A CB -0.677 18.356 19.000 0.054 0.000 0.818 48 A HN 0.485 nan 8.150 nan 0.000 0.443 49 I N -0.139 120.419 120.570 -0.019 0.000 2.208 49 I HA -0.309 3.861 4.170 0.001 0.000 0.245 49 I C 2.976 179.038 176.117 -0.091 0.000 1.097 49 I CA 1.110 62.395 61.300 -0.025 0.000 1.363 49 I CB -0.338 37.639 38.000 -0.037 0.000 1.051 49 I HN 0.364 nan 8.210 nan 0.000 0.413 50 A N 0.795 123.556 122.820 -0.098 0.000 1.858 50 A HA -0.285 4.036 4.320 0.001 0.000 0.216 50 A C 2.381 179.892 177.584 -0.123 0.000 1.190 50 A CA 2.122 54.099 52.037 -0.100 0.000 0.617 50 A CB -0.646 18.314 19.000 -0.067 0.000 0.827 50 A HN 0.379 nan 8.150 nan 0.000 0.443 51 K N -1.241 119.051 120.400 -0.180 0.000 2.015 51 K HA -0.282 4.038 4.320 0.001 0.000 0.216 51 K C 2.015 178.499 176.600 -0.193 0.000 1.052 51 K CA 2.058 58.199 56.287 -0.244 0.000 0.937 51 K CB -0.404 31.834 32.500 -0.438 0.000 0.719 51 K HN 0.618 nan 8.250 nan 0.000 0.446 52 H N 0.341 119.381 119.070 -0.049 0.000 2.428 52 H HA -0.020 4.537 4.556 0.001 0.000 0.296 52 H C 2.211 177.489 175.328 -0.084 0.000 1.062 52 H CA 1.166 57.185 56.048 -0.049 0.000 1.350 52 H CB -0.123 29.615 29.762 -0.040 0.000 1.403 52 H HN 0.226 nan 8.280 nan 0.000 0.533 53 L N 0.495 121.692 121.223 -0.044 0.000 2.056 53 L HA -0.163 4.178 4.340 0.001 0.000 0.207 53 L C 2.557 179.374 176.870 -0.088 0.000 1.078 53 L CA 0.871 55.605 54.840 -0.178 0.000 0.749 53 L CB -0.352 41.427 42.059 -0.466 0.000 0.901 53 L HN 0.284 nan 8.230 nan 0.000 0.433 54 N N 0.461 119.129 118.700 -0.054 0.000 2.069 54 N HA -0.201 4.539 4.740 0.001 0.000 0.191 54 N C 1.815 177.333 175.510 0.013 0.000 1.031 54 N CA 1.701 54.746 53.050 -0.008 0.000 0.852 54 N CB 0.126 38.605 38.487 -0.013 0.000 1.018 54 N HN 0.321 nan 8.380 nan 0.000 0.423 55 A N 1.373 124.207 122.820 0.024 0.000 1.898 55 A HA -0.047 4.273 4.320 0.001 0.000 0.216 55 A C 2.488 180.093 177.584 0.034 0.000 1.181 55 A CA 0.789 52.852 52.037 0.043 0.000 0.620 55 A CB -0.678 18.372 19.000 0.082 0.000 0.819 55 A HN 0.323 nan 8.150 nan 0.000 0.442 56 L N -0.900 120.339 121.223 0.027 0.000 2.083 56 L HA -0.250 4.091 4.340 0.001 0.000 0.209 56 L C 2.874 179.753 176.870 0.016 0.000 1.083 56 L CA 1.532 56.377 54.840 0.009 0.000 0.752 56 L CB -0.497 41.555 42.059 -0.011 0.000 0.899 56 L HN 0.486 nan 8.230 nan 0.000 0.433 57 Q N -0.494 119.325 119.800 0.032 0.000 2.119 57 Q HA -0.129 4.212 4.340 0.001 0.000 0.201 57 Q C 2.381 178.401 176.000 0.035 0.000 0.972 57 Q CA 1.406 57.240 55.803 0.052 0.000 0.847 57 Q CB -0.202 28.589 28.738 0.087 0.000 0.903 57 Q HN 0.548 nan 8.270 nan 0.000 0.433 58 A N 0.495 123.333 122.820 0.030 0.000 2.066 58 A HA -0.124 4.197 4.320 0.001 0.000 0.218 58 A C 2.132 179.727 177.584 0.020 0.000 1.157 58 A CA 1.225 53.277 52.037 0.025 0.000 0.670 58 A CB -0.552 18.463 19.000 0.026 0.000 0.804 58 A HN 0.660 nan 8.150 nan 0.000 0.453 59 C N -3.515 115.793 119.300 0.014 0.000 2.906 59 C HA 0.578 5.039 4.460 0.001 0.000 0.274 59 C C 1.682 176.667 174.990 -0.008 0.000 1.257 59 C CA 0.251 59.272 59.018 0.004 0.000 1.695 59 C CB -0.582 27.157 27.740 -0.002 0.000 1.958 59 C HN 1.563 nan 8.230 nan 0.000 0.619 60 G N 1.333 110.132 108.800 -0.001 0.000 2.141 60 G HA2 -0.228 3.732 3.960 0.001 0.000 0.231 60 G HA3 -0.228 3.732 3.960 0.001 0.000 0.231 60 G C 0.421 175.311 174.900 -0.017 0.000 0.984 60 G CA 0.461 45.557 45.100 -0.006 0.000 0.660 60 G HN 0.578 nan 8.290 nan 0.000 0.525 61 L N -0.256 120.954 121.223 -0.022 0.000 2.446 61 L HA 0.382 4.722 4.340 0.001 0.000 0.219 61 L C 1.354 178.211 176.870 -0.021 0.000 1.116 61 L CA 1.102 55.919 54.840 -0.038 0.000 0.844 61 L CB 0.357 42.382 42.059 -0.056 0.000 0.970 61 L HN 0.517 nan 8.230 nan 0.000 0.457 62 V N -2.740 117.180 119.914 0.010 0.000 3.078 62 V HA 0.608 4.728 4.120 0.001 0.000 0.311 62 V C -1.137 175.001 176.094 0.074 0.000 1.138 62 V CA -0.792 61.536 62.300 0.046 0.000 1.007 62 V CB 2.091 33.960 31.823 0.077 0.000 1.045 62 V HN 0.266 nan 8.190 nan 0.000 0.432 63 E N 1.619 121.866 120.200 0.078 0.000 2.343 63 E HA 0.755 5.105 4.350 0.001 0.000 0.270 63 E C -0.812 175.798 176.600 0.016 0.000 0.895 63 E CA -0.733 55.698 56.400 0.053 0.000 0.767 63 E CB 2.210 31.913 29.700 0.004 0.000 1.248 63 E HN 1.052 nan 8.360 nan 0.000 0.440 64 S N 0.574 116.225 115.700 -0.082 0.000 2.541 64 S HA 0.612 5.083 4.470 0.001 0.000 0.283 64 S C 0.051 174.504 174.600 -0.244 0.000 1.196 64 S CA -0.622 57.348 58.200 -0.383 0.000 1.062 64 S CB 1.274 64.181 63.200 -0.487 0.000 1.009 64 S HN 0.888 nan 8.310 nan 0.000 0.502 65 V N -0.129 119.620 119.914 -0.275 0.000 2.638 65 V HA 0.620 4.740 4.120 0.001 0.000 0.306 65 V C -0.501 175.497 176.094 -0.161 0.000 1.052 65 V CA -1.064 61.138 62.300 -0.163 0.000 0.885 65 V CB 1.420 33.177 31.823 -0.109 0.000 0.999 65 V HN 1.039 nan 8.190 nan 0.000 0.424 66 K N 3.359 123.692 120.400 -0.112 0.000 2.349 66 K HA 0.592 4.912 4.320 0.001 0.000 0.288 66 K C -1.063 175.497 176.600 -0.066 0.000 1.058 66 K CA -0.342 55.893 56.287 -0.087 0.000 0.953 66 K CB 1.202 33.664 32.500 -0.064 0.000 0.997 66 K HN 0.760 nan 8.250 nan 0.000 0.477 67 V N 5.309 125.186 119.914 -0.060 0.000 2.305 67 V HA 0.321 4.442 4.120 0.001 0.000 0.275 67 V C 0.802 176.876 176.094 -0.032 0.000 1.020 67 V CA -0.016 62.257 62.300 -0.044 0.000 0.811 67 V CB 0.191 31.988 31.823 -0.043 0.000 1.031 67 V HN 1.196 nan 8.190 nan 0.000 0.439 68 G N 5.788 114.572 108.800 -0.027 0.000 2.583 68 G HA2 -0.336 3.625 3.960 0.001 0.000 0.292 68 G HA3 -0.336 3.625 3.960 0.001 0.000 0.292 68 G C 0.630 175.518 174.900 -0.021 0.000 1.203 68 G CA 0.705 45.793 45.100 -0.021 0.000 0.987 68 G HN 1.061 nan 8.290 nan 0.000 0.554 69 R N 0.675 121.165 120.500 -0.017 0.000 2.555 69 R HA 0.504 4.845 4.340 0.001 0.000 0.272 69 R C 0.033 176.324 176.300 -0.016 0.000 1.089 69 R CA 0.256 56.347 56.100 -0.015 0.000 1.126 69 R CB 0.257 30.552 30.300 -0.010 0.000 1.250 69 R HN 0.402 nan 8.270 nan 0.000 0.551 70 E N 0.608 120.794 120.200 -0.023 0.000 2.410 70 E HA 0.415 4.765 4.350 0.001 0.000 0.269 70 E C -0.748 175.823 176.600 -0.049 0.000 0.937 70 E CA -1.058 55.327 56.400 -0.024 0.000 0.793 70 E CB 2.054 31.743 29.700 -0.018 0.000 1.314 70 E HN 0.014 nan 8.360 nan 0.000 0.447 71 I N 1.708 122.242 120.570 -0.059 0.000 2.436 71 I HA 0.379 4.550 4.170 0.001 0.000 0.289 71 I C 0.235 176.248 176.117 -0.173 0.000 1.010 71 I CA -0.420 60.793 61.300 -0.145 0.000 1.098 71 I CB 1.337 39.241 38.000 -0.161 0.000 1.266 71 I HN 0.232 nan 8.210 nan 0.000 0.434 72 R N 4.537 124.894 120.500 -0.239 0.000 2.828 72 R HA 0.615 4.955 4.340 0.001 0.000 0.264 72 R C -1.468 174.588 176.300 -0.406 0.000 1.022 72 R CA -0.820 55.174 56.100 -0.177 0.000 1.021 72 R CB 2.164 32.422 30.300 -0.069 0.000 1.163 72 R HN 0.330 nan 8.270 nan 0.000 0.494 73 Y N 0.215 120.507 120.300 -0.013 0.000 2.377 73 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 73 Y C 0.185 176.071 175.900 -0.023 0.000 1.011 73 Y CA -0.664 57.426 58.100 -0.016 0.000 1.093 73 Y CB 1.750 40.201 38.460 -0.014 0.000 1.201 73 Y HN 0.273 nan 8.280 nan 0.000 0.455 74 R N 1.981 122.536 120.500 0.092 0.000 2.534 74 R HA 0.831 5.171 4.340 0.001 0.000 0.301 74 R C -1.141 175.177 176.300 0.030 0.000 0.961 74 R CA -0.780 55.341 56.100 0.035 0.000 0.871 74 R CB 1.145 31.443 30.300 -0.002 0.000 1.170 74 R HN 0.830 nan 8.270 nan 0.000 0.446 75 A N 4.971 127.792 122.820 0.001 0.000 2.388 75 A HA 0.360 4.681 4.320 0.001 0.000 0.257 75 A C -0.406 177.161 177.584 -0.029 0.000 1.095 75 A CA -0.412 51.609 52.037 -0.026 0.000 0.791 75 A CB 0.358 19.322 19.000 -0.059 0.000 1.029 75 A HN 0.728 nan 8.150 nan 0.000 0.489 76 L N 3.676 124.878 121.223 -0.034 0.000 2.321 76 L HA 0.302 4.642 4.340 0.001 0.000 0.272 76 L C 1.552 178.398 176.870 -0.041 0.000 1.050 76 L CA -0.413 54.408 54.840 -0.030 0.000 0.893 76 L CB 1.070 43.115 42.059 -0.022 0.000 1.272 76 L HN 1.001 nan 8.230 nan 0.000 0.435 77 G N 1.488 110.265 108.800 -0.040 0.000 2.448 77 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 77 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 77 G C 1.571 176.450 174.900 -0.035 0.000 1.127 77 G CA 0.967 46.042 45.100 -0.042 0.000 0.766 77 G HN 0.705 nan 8.290 nan 0.000 0.552 78 A N 0.874 123.677 122.820 -0.029 0.000 1.940 78 A HA -0.089 4.232 4.320 0.001 0.000 0.219 78 A C 2.161 179.728 177.584 -0.028 0.000 1.176 78 A CA 2.245 54.268 52.037 -0.024 0.000 0.631 78 A CB -0.336 18.653 19.000 -0.019 0.000 0.814 78 A HN 0.423 nan 8.150 nan 0.000 0.446 79 E N 0.005 120.183 120.200 -0.036 0.000 2.107 79 E HA -0.048 4.302 4.350 0.001 0.000 0.191 79 E C 1.839 178.403 176.600 -0.060 0.000 0.982 79 E CA 0.825 57.197 56.400 -0.045 0.000 0.809 79 E CB -0.340 29.330 29.700 -0.050 0.000 0.756 79 E HN 0.588 nan 8.360 nan 0.000 0.459 80 L N 0.483 121.669 121.223 -0.061 0.000 2.017 80 L HA -0.187 4.153 4.340 0.001 0.000 0.208 80 L C 2.424 179.274 176.870 -0.033 0.000 1.073 80 L CA 1.727 56.531 54.840 -0.059 0.000 0.745 80 L CB -0.643 41.383 42.059 -0.055 0.000 0.894 80 L HN 0.285 nan 8.230 nan 0.000 0.432 81 N N 0.445 119.130 118.700 -0.025 0.000 2.069 81 N HA -0.273 4.468 4.740 0.001 0.000 0.191 81 N C 1.868 177.373 175.510 -0.010 0.000 1.031 81 N CA 1.604 54.646 53.050 -0.013 0.000 0.852 81 N CB -0.051 38.428 38.487 -0.013 0.000 1.018 81 N HN 0.105 nan 8.380 nan 0.000 0.423 82 K N -0.824 119.568 120.400 -0.014 0.000 2.057 82 K HA -0.109 4.211 4.320 0.001 0.000 0.207 82 K C 1.593 178.192 176.600 -0.002 0.000 1.049 82 K CA 1.714 57.996 56.287 -0.008 0.000 0.931 82 K CB -0.223 32.270 32.500 -0.011 0.000 0.714 82 K HN 0.239 nan 8.250 nan 0.000 0.440 83 T N 0.640 115.186 114.554 -0.014 0.000 2.708 83 T HA -0.118 4.232 4.350 0.001 0.000 0.266 83 T C 1.858 176.585 174.700 0.044 0.000 1.037 83 T CA 1.339 63.439 62.100 0.001 0.000 1.146 83 T CB -0.282 68.533 68.868 -0.088 0.000 0.865 83 T HN 0.398 nan 8.240 nan 0.000 0.435 84 A N 1.599 124.437 122.820 0.030 0.000 1.902 84 A HA -0.100 4.221 4.320 0.001 0.000 0.217 84 A C 2.382 179.976 177.584 0.018 0.000 1.181 84 A CA 1.459 53.520 52.037 0.039 0.000 0.623 84 A CB -0.474 18.543 19.000 0.027 0.000 0.818 84 A HN 0.386 nan 8.150 nan 0.000 0.443 85 R N -1.106 119.398 120.500 0.007 0.000 2.092 85 R HA -0.056 4.284 4.340 0.001 0.000 0.231 85 R C 2.271 178.565 176.300 -0.010 0.000 1.119 85 R CA 1.731 57.829 56.100 -0.003 0.000 0.970 85 R CB -0.563 29.735 30.300 -0.003 0.000 0.864 85 R HN 0.517 nan 8.270 nan 0.000 0.440 86 T N 1.218 115.773 114.554 0.002 0.000 2.746 86 T HA -0.098 4.252 4.350 0.001 0.000 0.267 86 T C 1.586 176.263 174.700 -0.039 0.000 1.039 86 T CA 0.978 63.077 62.100 -0.003 0.000 1.142 86 T CB -0.112 68.774 68.868 0.030 0.000 0.866 86 T HN 0.002 nan 8.240 nan 0.000 0.444 87 L N 1.176 122.387 121.223 -0.019 0.000 2.131 87 L HA -0.022 4.319 4.340 0.001 0.000 0.210 87 L C 2.559 179.349 176.870 -0.133 0.000 1.092 87 L CA 1.462 56.254 54.840 -0.079 0.000 0.759 87 L CB -0.630 41.425 42.059 -0.006 0.000 0.903 87 L HN 0.191 nan 8.230 nan 0.000 0.435 88 E N -0.674 119.478 120.200 -0.080 0.000 2.047 88 E HA -0.220 4.131 4.350 0.001 0.000 0.191 88 E C 2.278 178.813 176.600 -0.109 0.000 0.987 88 E CA 0.753 57.104 56.400 -0.083 0.000 0.799 88 E CB -0.237 29.438 29.700 -0.042 0.000 0.752 88 E HN 0.416 nan 8.360 nan 0.000 0.449 89 R N 0.847 121.291 120.500 -0.093 0.000 2.094 89 R HA -0.162 4.178 4.340 0.001 0.000 0.239 89 R C 2.459 178.660 176.300 -0.166 0.000 1.137 89 R CA 1.617 57.661 56.100 -0.093 0.000 0.943 89 R CB -0.316 29.948 30.300 -0.060 0.000 0.850 89 R HN 0.117 nan 8.270 nan 0.000 0.433 90 I N -0.311 120.103 120.570 -0.261 0.000 2.202 90 I HA -0.122 4.048 4.170 0.001 0.000 0.242 90 I C 2.512 178.152 176.117 -0.795 0.000 1.091 90 I CA 1.365 62.355 61.300 -0.518 0.000 1.368 90 I CB -0.598 37.043 38.000 -0.599 0.000 1.058 90 I HN 0.413 nan 8.210 nan 0.000 0.410 91 G N 0.468 108.921 108.800 -0.579 0.000 2.448 91 G HA2 -0.181 3.780 3.960 0.001 0.000 0.219 91 G HA3 -0.181 3.780 3.960 0.001 0.000 0.219 91 G C 1.843 176.639 174.900 -0.173 0.000 1.127 91 G CA 0.799 45.660 45.100 -0.400 0.000 0.766 91 G HN 0.482 nan 8.290 nan 0.000 0.552 92 A N 0.556 123.290 122.820 -0.143 0.000 1.898 92 A HA 0.011 4.332 4.320 0.001 0.000 0.216 92 A C 2.131 179.706 177.584 -0.016 0.000 1.181 92 A CA 1.869 53.873 52.037 -0.055 0.000 0.620 92 A CB -0.399 18.572 19.000 -0.048 0.000 0.819 92 A HN 0.418 nan 8.150 nan 0.000 0.442 93 E N -0.885 119.286 120.200 -0.049 0.000 2.031 93 E HA -0.225 4.126 4.350 0.001 0.000 0.193 93 E C 1.838 178.558 176.600 0.200 0.000 0.994 93 E CA 1.600 58.034 56.400 0.056 0.000 0.800 93 E CB -0.256 29.483 29.700 0.064 0.000 0.752 93 E HN 0.759 nan 8.360 nan 0.000 0.447 94 W N 1.645 122.950 121.300 0.008 0.000 2.338 94 W HA -0.146 4.514 4.660 0.000 0.000 0.304 94 W C 1.895 178.415 176.519 0.001 0.000 1.212 94 W CA 0.734 58.081 57.345 0.003 0.000 1.264 94 W CB -1.234 28.225 29.460 -0.003 0.000 1.142 94 W HN 0.200 nan 8.180 nan 0.000 0.512 95 D N -0.458 120.073 120.400 0.218 0.000 2.144 95 D HA -0.155 4.486 4.640 0.001 0.000 0.199 95 D C 2.116 178.469 176.300 0.089 0.000 0.984 95 D CA 1.432 55.505 54.000 0.121 0.000 0.834 95 D CB -0.416 40.427 40.800 0.073 0.000 0.955 95 D HN 0.082 nan 8.370 nan 0.000 0.465 96 R N 0.507 121.059 120.500 0.086 0.000 2.082 96 R HA -0.090 4.250 4.340 0.001 0.000 0.234 96 R C 2.334 178.674 176.300 0.066 0.000 1.136 96 R CA 1.521 57.660 56.100 0.065 0.000 0.935 96 R CB -0.085 30.253 30.300 0.063 0.000 0.842 96 R HN 0.024 nan 8.270 nan 0.000 0.430 97 R N -0.047 120.505 120.500 0.087 0.000 2.091 97 R HA -0.170 4.171 4.340 0.001 0.000 0.238 97 R C 2.176 178.504 176.300 0.046 0.000 1.136 97 R CA 1.636 57.775 56.100 0.064 0.000 0.959 97 R CB -0.404 29.939 30.300 0.071 0.000 0.856 97 R HN 0.223 nan 8.270 nan 0.000 0.437 98 L N 0.616 121.874 121.223 0.057 0.000 2.017 98 L HA -0.098 4.242 4.340 0.001 0.000 0.208 98 L C 2.299 179.187 176.870 0.030 0.000 1.073 98 L CA 2.216 57.079 54.840 0.038 0.000 0.745 98 L CB -0.819 41.270 42.059 0.049 0.000 0.894 98 L HN 0.266 nan 8.230 nan 0.000 0.432 99 A N -0.596 122.246 122.820 0.036 0.000 1.908 99 A HA -0.176 4.145 4.320 0.001 0.000 0.218 99 A C 2.454 180.050 177.584 0.021 0.000 1.181 99 A CA 2.055 54.108 52.037 0.027 0.000 0.627 99 A CB -1.251 17.766 19.000 0.028 0.000 0.818 99 A HN 0.576 nan 8.150 nan 0.000 0.445 100 A N 0.596 123.430 122.820 0.024 0.000 1.940 100 A HA -0.127 4.194 4.320 0.001 0.000 0.219 100 A C 2.138 179.730 177.584 0.013 0.000 1.176 100 A CA 1.656 53.705 52.037 0.019 0.000 0.631 100 A CB -0.811 18.202 19.000 0.021 0.000 0.814 100 A HN 0.918 nan 8.150 nan 0.000 0.446 101 I N -3.772 116.806 120.570 0.012 0.000 2.286 101 I HA -0.124 4.046 4.170 0.001 0.000 0.245 101 I C 1.832 177.952 176.117 0.005 0.000 1.104 101 I CA 1.503 62.807 61.300 0.006 0.000 1.397 101 I CB -0.591 37.410 38.000 0.001 0.000 1.072 101 I HN -0.022 nan 8.210 nan 0.000 0.417 102 K N 1.282 121.686 120.400 0.007 0.000 2.147 102 K HA -0.198 4.122 4.320 0.001 0.000 0.205 102 K C 2.115 178.718 176.600 0.006 0.000 1.049 102 K CA 1.542 57.833 56.287 0.006 0.000 0.936 102 K CB -0.467 32.038 32.500 0.008 0.000 0.722 102 K HN 0.530 nan 8.250 nan 0.000 0.446 103 Q N 0.417 120.222 119.800 0.008 0.000 2.119 103 Q HA -0.117 4.223 4.340 0.001 0.000 0.201 103 Q C 2.014 178.017 176.000 0.005 0.000 0.972 103 Q CA 1.056 56.863 55.803 0.007 0.000 0.847 103 Q CB -0.040 28.703 28.738 0.009 0.000 0.903 103 Q HN 0.197 nan 8.270 nan 0.000 0.433 104 I N 0.023 120.596 120.570 0.005 0.000 2.235 104 I HA -0.061 4.110 4.170 0.001 0.000 0.241 104 I C 1.928 178.046 176.117 0.002 0.000 1.085 104 I CA 1.669 62.971 61.300 0.003 0.000 1.378 104 I CB -0.586 37.416 38.000 0.003 0.000 1.076 104 I HN 0.192 nan 8.210 nan 0.000 0.415 105 A N -0.391 122.430 122.820 0.001 0.000 1.897 105 A HA -0.026 4.295 4.320 0.001 0.000 0.215 105 A C 1.191 178.774 177.584 -0.000 0.000 1.181 105 A CA 1.052 53.089 52.037 -0.000 0.000 0.620 105 A CB -0.476 18.523 19.000 -0.002 0.000 0.821 105 A HN 0.575 nan 8.150 nan 0.000 0.443 106 E N -1.377 118.823 120.200 0.001 0.000 2.339 106 E HA 0.486 4.837 4.350 0.001 0.000 0.262 106 E C -0.610 175.991 176.600 0.002 0.000 0.934 106 E CA -0.640 55.761 56.400 0.001 0.000 0.802 106 E CB 1.688 31.389 29.700 0.001 0.000 1.275 106 E HN 0.180 nan 8.360 nan 0.000 0.427 107 S N 0.000 115.701 115.700 0.002 0.000 2.498 107 S HA 0.000 4.470 4.470 0.001 0.000 0.327 107 S CA 0.000 58.201 58.200 0.002 0.000 1.107 107 S CB 0.000 63.201 63.200 0.002 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517