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 3opk_1_A DATA FIRST_RESID 12 DATA SEQUENCE PEAVVVLCTA PDEATAQDLA AKVLAEKLAA CATLLPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQMILKT TVSHQQALID CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASLR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.301 177.300 0.002 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 12 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 13 E N 1.028 121.234 120.200 0.009 0.000 1.924 13 E HA 0.627 4.977 4.350 -0.000 0.000 0.261 13 E C 0.353 176.966 176.600 0.021 0.000 1.088 13 E CA -0.003 56.409 56.400 0.020 0.000 0.909 13 E CB 0.714 30.429 29.700 0.024 0.000 1.112 13 E HN 0.800 nan 8.360 nan 0.000 0.425 14 A N 1.178 124.012 122.820 0.025 0.000 2.332 14 A HA 0.783 5.103 4.320 -0.000 0.000 0.258 14 A C 0.639 178.247 177.584 0.041 0.000 1.087 14 A CA 0.259 52.313 52.037 0.030 0.000 0.802 14 A CB 0.705 19.735 19.000 0.051 0.000 1.042 14 A HN 1.714 nan 8.150 nan 0.000 0.489 15 V N -1.151 118.788 119.914 0.041 0.000 3.159 15 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 15 V C -0.320 175.804 176.094 0.050 0.000 1.190 15 V CA -0.420 61.907 62.300 0.045 0.000 1.037 15 V CB 1.117 32.964 31.823 0.040 0.000 1.060 15 V HN 1.624 nan 8.190 nan 0.000 0.437 16 V N -0.024 119.920 119.914 0.050 0.000 2.628 16 V HA 0.930 5.050 4.120 -0.000 0.000 0.306 16 V C -0.505 175.616 176.094 0.045 0.000 1.045 16 V CA -0.637 61.694 62.300 0.051 0.000 0.905 16 V CB 1.490 33.345 31.823 0.054 0.000 0.997 16 V HN 0.942 nan 8.190 nan 0.000 0.436 17 V N 5.808 125.749 119.914 0.045 0.000 2.409 17 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 17 V C -0.004 176.117 176.094 0.046 0.000 1.020 17 V CA -0.483 61.843 62.300 0.044 0.000 0.848 17 V CB 1.437 33.286 31.823 0.043 0.000 0.990 17 V HN 0.840 nan 8.190 nan 0.000 0.430 18 L N 4.697 125.948 121.223 0.045 0.000 2.305 18 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 18 L C -0.120 176.783 176.870 0.056 0.000 1.085 18 L CA -0.034 54.835 54.840 0.049 0.000 0.813 18 L CB 1.216 43.302 42.059 0.046 0.000 1.157 18 L HN 0.735 nan 8.230 nan 0.000 0.436 19 C N 2.087 121.426 119.300 0.065 0.000 2.783 19 C HA 0.648 5.108 4.460 -0.000 0.000 0.312 19 C C 0.031 175.080 174.990 0.099 0.000 1.182 19 C CA -0.200 58.867 59.018 0.081 0.000 1.432 19 C CB 1.990 29.785 27.740 0.090 0.000 1.933 19 C HN 0.842 nan 8.230 nan 0.000 0.473 20 T N 4.312 118.944 114.554 0.130 0.000 2.758 20 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 20 T C 0.029 174.850 174.700 0.201 0.000 0.981 20 T CA -0.043 62.152 62.100 0.158 0.000 0.965 20 T CB 1.145 70.132 68.868 0.200 0.000 0.927 20 T HN 1.067 nan 8.240 nan 0.000 0.448 21 A N 5.027 127.910 122.820 0.105 0.000 2.320 21 A HA 0.770 5.090 4.320 -0.000 0.000 0.334 21 A C -1.600 175.986 177.584 0.002 0.000 1.147 21 A CA -1.887 50.126 52.037 -0.041 0.000 0.820 21 A CB 0.886 19.826 19.000 -0.100 0.000 1.218 21 A HN 0.485 nan 8.150 nan 0.000 0.482 22 P HA -0.006 nan 4.420 nan 0.000 0.219 22 P C -0.264 177.094 177.300 0.096 0.000 1.150 22 P CA 1.662 64.834 63.100 0.121 0.000 0.814 22 P CB -0.122 31.660 31.700 0.137 0.000 0.787 23 D N -3.270 117.147 120.400 0.029 0.000 2.713 23 D HA 0.103 4.743 4.640 -0.000 0.000 0.306 23 D C 0.550 176.852 176.300 0.003 0.000 1.299 23 D CA -0.742 53.278 54.000 0.033 0.000 0.823 23 D CB 0.120 40.942 40.800 0.037 0.000 1.353 23 D HN -0.251 nan 8.370 nan 0.000 0.447 24 E N -0.517 119.688 120.200 0.009 0.000 2.107 24 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 24 E C 1.939 178.532 176.600 -0.012 0.000 0.982 24 E CA 1.024 57.425 56.400 0.001 0.000 0.809 24 E CB -0.114 29.590 29.700 0.006 0.000 0.756 24 E HN 0.494 nan 8.360 nan 0.000 0.459 25 A N 0.930 123.743 122.820 -0.012 0.000 1.883 25 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 25 A C 2.380 179.943 177.584 -0.036 0.000 1.186 25 A CA 2.137 54.164 52.037 -0.018 0.000 0.624 25 A CB -0.981 18.012 19.000 -0.010 0.000 0.822 25 A HN 0.187 nan 8.150 nan 0.000 0.444 26 T N 0.130 114.651 114.554 -0.055 0.000 2.777 26 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 26 T C 2.223 176.854 174.700 -0.116 0.000 1.040 26 T CA 1.438 63.476 62.100 -0.103 0.000 1.141 26 T CB -0.454 68.321 68.868 -0.155 0.000 0.868 26 T HN 0.606 nan 8.240 nan 0.000 0.444 27 A N 1.433 124.201 122.820 -0.086 0.000 1.902 27 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 27 A C 2.291 179.849 177.584 -0.043 0.000 1.181 27 A CA 1.618 53.617 52.037 -0.063 0.000 0.623 27 A CB -0.671 18.312 19.000 -0.027 0.000 0.818 27 A HN 0.527 nan 8.150 nan 0.000 0.443 28 Q N -0.650 119.130 119.800 -0.033 0.000 2.084 28 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 28 Q C 1.609 177.589 176.000 -0.033 0.000 0.978 28 Q CA 1.464 57.252 55.803 -0.024 0.000 0.844 28 Q CB -0.187 28.541 28.738 -0.017 0.000 0.898 28 Q HN 0.581 nan 8.270 nan 0.000 0.426 29 D N 0.508 120.883 120.400 -0.043 0.000 2.104 29 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 29 D C 1.926 178.186 176.300 -0.065 0.000 0.994 29 D CA 0.983 54.955 54.000 -0.048 0.000 0.830 29 D CB -0.132 40.641 40.800 -0.045 0.000 0.959 29 D HN 0.186 nan 8.370 nan 0.000 0.452 30 L N 0.602 121.782 121.223 -0.072 0.000 1.994 30 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 30 L C 2.592 179.428 176.870 -0.057 0.000 1.071 30 L CA 1.251 56.049 54.840 -0.070 0.000 0.745 30 L CB -0.482 41.535 42.059 -0.069 0.000 0.892 30 L HN -0.026 nan 8.230 nan 0.000 0.431 31 A N 0.072 122.869 122.820 -0.038 0.000 1.892 31 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 31 A C 2.527 180.092 177.584 -0.030 0.000 1.188 31 A CA 2.025 54.049 52.037 -0.021 0.000 0.631 31 A CB -0.854 18.142 19.000 -0.006 0.000 0.822 31 A HN 0.438 nan 8.150 nan 0.000 0.447 32 A N -0.651 122.147 122.820 -0.038 0.000 1.908 32 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 32 A C 2.189 179.734 177.584 -0.065 0.000 1.181 32 A CA 2.099 54.111 52.037 -0.041 0.000 0.627 32 A CB -0.430 18.548 19.000 -0.037 0.000 0.818 32 A HN 0.361 nan 8.150 nan 0.000 0.445 33 K N 0.114 120.451 120.400 -0.105 0.000 2.026 33 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 33 K C 2.068 178.591 176.600 -0.127 0.000 1.048 33 K CA 1.963 58.149 56.287 -0.169 0.000 0.929 33 K CB -0.722 31.585 32.500 -0.322 0.000 0.713 33 K HN 0.508 nan 8.250 nan 0.000 0.439 34 V N -1.088 118.771 119.914 -0.092 0.000 2.719 34 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 34 V C 2.365 178.434 176.094 -0.041 0.000 1.065 34 V CA 0.997 63.264 62.300 -0.054 0.000 1.086 34 V CB -0.578 31.230 31.823 -0.026 0.000 0.700 34 V HN 0.076 nan 8.190 nan 0.000 0.467 35 L N 0.777 121.977 121.223 -0.039 0.000 2.095 35 L HA 0.101 4.441 4.340 -0.000 0.000 0.204 35 L C 3.002 179.850 176.870 -0.037 0.000 1.080 35 L CA 1.379 56.199 54.840 -0.034 0.000 0.759 35 L CB -0.792 41.258 42.059 -0.015 0.000 0.914 35 L HN 0.379 nan 8.230 nan 0.000 0.439 36 A N -0.371 122.426 122.820 -0.039 0.000 1.972 36 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 36 A C 1.985 179.549 177.584 -0.033 0.000 1.169 36 A CA 1.298 53.314 52.037 -0.035 0.000 0.635 36 A CB -0.246 18.730 19.000 -0.039 0.000 0.810 36 A HN 0.343 nan 8.150 nan 0.000 0.446 37 E N -0.173 120.005 120.200 -0.036 0.000 2.502 37 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 37 E C -0.349 176.244 176.600 -0.011 0.000 1.062 37 E CA 0.160 56.548 56.400 -0.020 0.000 0.867 37 E CB -0.167 29.524 29.700 -0.016 0.000 0.888 37 E HN 0.620 nan 8.360 nan 0.000 0.510 38 K N 0.383 120.763 120.400 -0.032 0.000 3.077 38 K HA -0.189 4.131 4.320 -0.000 0.000 0.264 38 K C 0.749 177.326 176.600 -0.038 0.000 1.008 38 K CA 0.159 56.411 56.287 -0.058 0.000 0.740 38 K CB -1.721 30.742 32.500 -0.061 0.000 1.273 38 K HN 0.188 nan 8.250 nan 0.000 0.477 39 L N -0.865 120.352 121.223 -0.011 0.000 2.477 39 L HA 0.178 4.518 4.340 -0.000 0.000 0.220 39 L C 0.897 177.748 176.870 -0.032 0.000 1.106 39 L CA 0.363 55.226 54.840 0.038 0.000 0.851 39 L CB 0.331 42.422 42.059 0.054 0.000 0.994 39 L HN 0.375 nan 8.230 nan 0.000 0.462 40 A N -1.074 121.704 122.820 -0.071 0.000 2.435 40 A HA 0.728 5.048 4.320 -0.000 0.000 0.304 40 A C 0.437 177.942 177.584 -0.131 0.000 1.064 40 A CA 0.065 52.052 52.037 -0.083 0.000 0.727 40 A CB 1.462 20.447 19.000 -0.024 0.000 1.284 40 A HN 0.027 nan 8.150 nan 0.000 0.415 41 A N 0.127 122.846 122.820 -0.169 0.000 1.975 41 A HA 0.398 4.718 4.320 -0.000 0.000 0.215 41 A C 1.020 178.595 177.584 -0.015 0.000 1.170 41 A CA 1.565 53.445 52.037 -0.262 0.000 0.656 41 A CB -0.895 17.814 19.000 -0.484 0.000 0.821 41 A HN 2.238 nan 8.150 nan 0.000 0.449 42 C N -4.782 114.566 119.300 0.080 0.000 3.292 42 C HA 0.794 5.254 4.460 -0.000 0.000 0.338 42 C C -0.504 174.551 174.990 0.107 0.000 1.323 42 C CA -0.714 58.398 59.018 0.156 0.000 1.232 42 C CB 0.989 28.911 27.740 0.304 0.000 1.517 42 C HN 1.164 nan 8.230 nan 0.000 0.470 43 A N 0.735 123.609 122.820 0.090 0.000 2.393 43 A HA 0.897 5.217 4.320 -0.000 0.000 0.306 43 A C -0.468 177.152 177.584 0.060 0.000 1.050 43 A CA -0.172 51.903 52.037 0.063 0.000 0.724 43 A CB 1.453 20.476 19.000 0.039 0.000 1.248 43 A HN 1.081 nan 8.150 nan 0.000 0.424 44 T N 2.870 117.455 114.554 0.052 0.000 2.807 44 T HA 0.571 4.921 4.350 -0.000 0.000 0.279 44 T C -0.504 174.215 174.700 0.033 0.000 0.993 44 T CA -0.168 61.956 62.100 0.040 0.000 0.970 44 T CB 0.500 69.391 68.868 0.038 0.000 0.950 44 T HN 0.460 nan 8.240 nan 0.000 0.441 45 L N 4.261 125.500 121.223 0.026 0.000 2.296 45 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 45 L C -0.546 176.338 176.870 0.023 0.000 1.023 45 L CA -0.872 53.982 54.840 0.024 0.000 0.812 45 L CB 1.192 43.262 42.059 0.018 0.000 1.223 45 L HN 0.396 nan 8.230 nan 0.000 0.421 46 L N 5.206 126.446 121.223 0.027 0.000 2.337 46 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 46 L C -2.261 174.629 176.870 0.034 0.000 1.018 46 L CA -1.713 53.143 54.840 0.027 0.000 0.876 46 L CB 1.259 43.334 42.059 0.028 0.000 1.236 46 L HN 0.328 nan 8.230 nan 0.000 0.436 47 P HA 0.245 nan 4.420 nan 0.000 0.277 47 P C 0.655 177.982 177.300 0.045 0.000 1.271 47 P CA -0.061 63.061 63.100 0.037 0.000 0.795 47 P CB 0.809 32.525 31.700 0.026 0.000 1.101 48 G N -1.307 107.528 108.800 0.059 0.000 2.246 48 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.273 48 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.273 48 G C 0.263 175.220 174.900 0.096 0.000 1.055 48 G CA 0.000 45.142 45.100 0.069 0.000 0.851 48 G HN 0.773 nan 8.290 nan 0.000 0.500 49 A N -0.138 122.748 122.820 0.110 0.000 2.331 49 A HA 0.797 5.117 4.320 -0.000 0.000 0.283 49 A C 0.576 178.244 177.584 0.139 0.000 1.142 49 A CA 0.460 52.556 52.037 0.098 0.000 0.812 49 A CB 0.874 19.919 19.000 0.075 0.000 1.074 49 A HN 0.706 nan 8.150 nan 0.000 0.497 50 T N 2.472 117.079 114.554 0.089 0.000 2.758 50 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 50 T C 0.063 174.713 174.700 -0.082 0.000 0.981 50 T CA -0.049 62.057 62.100 0.010 0.000 0.965 50 T CB 0.798 69.683 68.868 0.030 0.000 0.927 50 T HN 0.574 nan 8.240 nan 0.000 0.448 51 S N 3.333 118.946 115.700 -0.146 0.000 2.525 51 S HA 0.685 5.155 4.470 -0.000 0.000 0.290 51 S C -0.513 173.858 174.600 -0.382 0.000 1.152 51 S CA -0.782 57.259 58.200 -0.266 0.000 1.072 51 S CB 0.700 63.766 63.200 -0.225 0.000 1.027 51 S HN 0.471 nan 8.310 nan 0.000 0.500 52 L N 2.909 123.827 121.223 -0.508 0.000 2.386 52 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 52 L C -1.487 175.046 176.870 -0.561 0.000 0.993 52 L CA -0.721 53.877 54.840 -0.402 0.000 0.819 52 L CB 1.338 43.283 42.059 -0.190 0.000 1.294 52 L HN 0.670 nan 8.230 nan 0.000 0.414 53 Y N 0.954 121.268 120.300 0.023 0.000 2.609 53 Y HA 0.518 5.068 4.550 -0.000 0.000 0.342 53 Y C -1.189 174.792 175.900 0.134 0.000 1.058 53 Y CA -0.934 57.199 58.100 0.056 0.000 1.055 53 Y CB 2.024 40.492 38.460 0.014 0.000 1.292 53 Y HN 0.338 nan 8.280 nan 0.000 0.476 54 Y N 0.518 120.909 120.300 0.153 0.000 2.333 54 Y HA 0.565 5.115 4.550 0.000 0.000 0.324 54 Y C -1.590 174.341 175.900 0.053 0.000 1.033 54 Y CA -1.238 56.904 58.100 0.070 0.000 1.224 54 Y CB 0.511 38.994 38.460 0.038 0.000 1.120 54 Y HN 0.750 nan 8.280 nan 0.000 0.457 55 W N 4.497 125.667 121.300 -0.217 0.000 2.619 55 W HA 0.641 5.301 4.660 -0.000 0.000 0.327 55 W C 0.221 176.561 176.519 -0.298 0.000 1.027 55 W CA -0.908 56.309 57.345 -0.213 0.000 1.233 55 W CB 0.618 30.008 29.460 -0.117 0.000 1.370 55 W HN 0.743 nan 8.180 nan 0.000 0.453 56 E N 2.406 122.439 120.200 -0.278 0.000 2.328 56 E HA -0.175 4.175 4.350 -0.000 0.000 0.233 56 E C 1.533 177.978 176.600 -0.258 0.000 1.219 56 E CA 1.735 58.005 56.400 -0.216 0.000 0.717 56 E CB -1.148 28.472 29.700 -0.133 0.000 1.210 56 E HN 2.303 nan 8.360 nan 0.000 0.381 57 G N 0.107 108.629 108.800 -0.463 0.000 2.176 57 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.253 57 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.253 57 G C 0.145 174.911 174.900 -0.223 0.000 0.979 57 G CA 0.606 45.502 45.100 -0.340 0.000 0.641 57 G HN 0.323 nan 8.290 nan 0.000 0.530 58 K N 0.028 120.262 120.400 -0.275 0.000 2.397 58 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 58 K C -0.518 176.122 176.600 0.065 0.000 0.932 58 K CA -1.128 55.135 56.287 -0.040 0.000 0.795 58 K CB 1.186 33.663 32.500 -0.038 0.000 1.159 58 K HN 0.037 nan 8.250 nan 0.000 0.424 59 L N 3.513 124.865 121.223 0.215 0.000 2.360 59 L HA 0.208 4.548 4.340 -0.000 0.000 0.276 59 L C -0.379 176.564 176.870 0.121 0.000 1.121 59 L CA 0.589 55.566 54.840 0.229 0.000 0.845 59 L CB 0.818 42.977 42.059 0.167 0.000 1.143 59 L HN 0.660 nan 8.230 nan 0.000 0.452 60 E N 3.806 124.090 120.200 0.139 0.000 2.158 60 E HA 0.330 4.680 4.350 -0.000 0.000 0.271 60 E C -1.191 175.476 176.600 0.113 0.000 0.911 60 E CA -0.542 55.928 56.400 0.117 0.000 0.767 60 E CB 1.063 30.845 29.700 0.135 0.000 1.120 60 E HN 0.607 nan 8.360 nan 0.000 0.405 61 Q N 3.431 123.242 119.800 0.018 0.000 2.316 61 Q HA 0.344 4.684 4.340 -0.000 0.000 0.264 61 Q C -1.068 174.826 176.000 -0.177 0.000 0.987 61 Q CA -0.516 55.228 55.803 -0.098 0.000 0.852 61 Q CB 1.414 30.065 28.738 -0.144 0.000 1.287 61 Q HN 0.588 nan 8.270 nan 0.000 0.448 62 E N 1.936 121.996 120.200 -0.232 0.000 2.392 62 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 62 E C -1.700 174.654 176.600 -0.411 0.000 0.924 62 E CA -0.815 55.459 56.400 -0.210 0.000 0.784 62 E CB 1.709 31.460 29.700 0.086 0.000 1.292 62 E HN 0.472 nan 8.360 nan 0.000 0.447 63 Y N 0.676 121.038 120.300 0.103 0.000 2.331 63 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 63 Y C 0.097 176.060 175.900 0.105 0.000 0.960 63 Y CA -0.478 57.672 58.100 0.083 0.000 1.130 63 Y CB 1.570 40.066 38.460 0.060 0.000 1.164 63 Y HN 0.362 nan 8.280 nan 0.000 0.458 64 E N 0.988 121.319 120.200 0.218 0.000 2.446 64 E HA 0.745 5.095 4.350 -0.000 0.000 0.267 64 E C -1.531 175.150 176.600 0.134 0.000 0.955 64 E CA -1.247 55.263 56.400 0.182 0.000 0.842 64 E CB 2.663 32.488 29.700 0.207 0.000 1.504 64 E HN 0.209 nan 8.360 nan 0.000 0.438 65 V N 1.517 121.494 119.914 0.105 0.000 2.448 65 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 65 V C -0.685 175.452 176.094 0.070 0.000 1.025 65 V CA -0.732 61.612 62.300 0.073 0.000 0.859 65 V CB 1.515 33.367 31.823 0.047 0.000 0.988 65 V HN 0.522 nan 8.190 nan 0.000 0.431 66 Q N 4.804 124.640 119.800 0.060 0.000 2.322 66 Q HA 0.552 4.892 4.340 -0.000 0.000 0.256 66 Q C -0.696 175.332 176.000 0.047 0.000 0.960 66 Q CA 0.169 56.006 55.803 0.057 0.000 0.934 66 Q CB 1.121 29.888 28.738 0.048 0.000 1.200 66 Q HN 0.710 nan 8.270 nan 0.000 0.435 67 M N 4.351 123.981 119.600 0.050 0.000 2.367 67 M HA 0.478 4.958 4.480 -0.000 0.000 0.339 67 M C -0.561 175.766 176.300 0.045 0.000 1.177 67 M CA -0.487 54.839 55.300 0.043 0.000 1.068 67 M CB 1.294 33.920 32.600 0.042 0.000 1.602 67 M HN 0.515 nan 8.290 nan 0.000 0.457 68 I N 3.771 124.367 120.570 0.043 0.000 2.439 68 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 68 I C -1.342 174.806 176.117 0.052 0.000 1.021 68 I CA -0.667 60.661 61.300 0.046 0.000 1.091 68 I CB 1.515 39.542 38.000 0.045 0.000 1.242 68 I HN 0.489 nan 8.210 nan 0.000 0.439 69 L N 6.465 127.718 121.223 0.051 0.000 2.322 69 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 69 L C -0.315 176.587 176.870 0.054 0.000 1.014 69 L CA -0.588 54.282 54.840 0.049 0.000 0.815 69 L CB 1.334 43.416 42.059 0.038 0.000 1.247 69 L HN 0.325 nan 8.230 nan 0.000 0.421 70 K N 1.309 121.746 120.400 0.062 0.000 2.240 70 K HA 0.768 5.088 4.320 -0.000 0.000 0.271 70 K C -0.214 176.391 176.600 0.007 0.000 1.018 70 K CA -0.221 56.108 56.287 0.070 0.000 0.874 70 K CB 1.691 34.279 32.500 0.146 0.000 1.098 70 K HN 0.629 nan 8.250 nan 0.000 0.458 71 T N -0.001 114.551 114.554 -0.003 0.000 2.626 71 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 71 T C -1.206 173.470 174.700 -0.039 0.000 1.181 71 T CA -0.555 61.513 62.100 -0.053 0.000 1.053 71 T CB 0.777 69.633 68.868 -0.020 0.000 1.566 71 T HN 0.639 nan 8.240 nan 0.000 0.486 72 T N -0.624 113.906 114.554 -0.039 0.000 2.940 72 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 72 T C 1.365 176.110 174.700 0.077 0.000 1.033 72 T CA -0.488 61.621 62.100 0.016 0.000 1.033 72 T CB 1.124 69.996 68.868 0.007 0.000 1.079 72 T HN 0.262 nan 8.240 nan 0.000 0.496 73 V N 1.892 121.842 119.914 0.060 0.000 2.392 73 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 73 V C 3.017 179.149 176.094 0.063 0.000 1.059 73 V CA 2.567 64.899 62.300 0.054 0.000 1.051 73 V CB -1.230 30.615 31.823 0.036 0.000 0.658 73 V HN 1.091 nan 8.190 nan 0.000 0.455 74 S N -0.886 114.870 115.700 0.094 0.000 2.419 74 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 74 S C 1.655 176.222 174.600 -0.055 0.000 1.016 74 S CA 1.359 59.579 58.200 0.034 0.000 0.974 74 S CB -0.549 62.680 63.200 0.049 0.000 0.786 74 S HN 0.793 nan 8.310 nan 0.000 0.492 75 H N 1.408 120.467 119.070 -0.019 0.000 2.586 75 H HA 0.157 4.713 4.556 -0.000 0.000 0.273 75 H C 2.313 177.635 175.328 -0.009 0.000 0.997 75 H CA 0.643 56.680 56.048 -0.019 0.000 1.177 75 H CB 0.093 29.836 29.762 -0.032 0.000 1.471 75 H HN 0.763 nan 8.280 nan 0.000 0.538 76 Q N 1.069 120.925 119.800 0.094 0.000 2.124 76 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 76 Q C 1.975 178.000 176.000 0.042 0.000 0.977 76 Q CA 1.464 57.304 55.803 0.062 0.000 0.850 76 Q CB -0.031 28.735 28.738 0.048 0.000 0.901 76 Q HN 0.174 nan 8.270 nan 0.000 0.429 77 Q N 0.965 120.779 119.800 0.024 0.000 2.079 77 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 77 Q C 2.097 178.107 176.000 0.017 0.000 0.974 77 Q CA 2.085 57.897 55.803 0.015 0.000 0.840 77 Q CB -0.526 28.212 28.738 0.000 0.000 0.898 77 Q HN 0.524 nan 8.270 nan 0.000 0.430 78 A N 0.056 122.882 122.820 0.010 0.000 1.898 78 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 78 A C 1.959 179.567 177.584 0.039 0.000 1.181 78 A CA 1.329 53.375 52.037 0.015 0.000 0.620 78 A CB -0.845 18.150 19.000 -0.008 0.000 0.819 78 A HN 0.454 nan 8.150 nan 0.000 0.442 79 L N 0.298 121.553 121.223 0.052 0.000 1.990 79 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 79 L C 2.260 179.160 176.870 0.051 0.000 1.072 79 L CA 2.021 56.893 54.840 0.053 0.000 0.755 79 L CB -0.675 41.417 42.059 0.056 0.000 0.889 79 L HN 0.450 nan 8.230 nan 0.000 0.432 80 I N -0.318 120.280 120.570 0.046 0.000 2.208 80 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 80 I C 2.027 178.173 176.117 0.049 0.000 1.097 80 I CA 1.542 62.869 61.300 0.044 0.000 1.363 80 I CB -0.522 37.499 38.000 0.034 0.000 1.051 80 I HN 0.334 nan 8.210 nan 0.000 0.413 81 D N -0.184 120.243 120.400 0.045 0.000 2.144 81 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 81 D C 2.174 178.519 176.300 0.076 0.000 0.978 81 D CA 1.029 55.057 54.000 0.047 0.000 0.833 81 D CB -0.500 40.321 40.800 0.034 0.000 0.961 81 D HN 0.389 nan 8.370 nan 0.000 0.470 82 C N 0.290 119.644 119.300 0.091 0.000 2.446 82 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 82 C C 2.783 177.890 174.990 0.195 0.000 1.275 82 C CA 0.234 59.343 59.018 0.151 0.000 1.727 82 C CB -1.206 26.589 27.740 0.092 0.000 2.010 82 C HN 0.261 nan 8.230 nan 0.000 0.486 83 L N 0.759 122.056 121.223 0.123 0.000 2.046 83 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 83 L C 2.764 179.736 176.870 0.171 0.000 1.077 83 L CA 2.054 56.975 54.840 0.134 0.000 0.747 83 L CB -0.689 41.432 42.059 0.104 0.000 0.896 83 L HN 0.383 nan 8.230 nan 0.000 0.432 84 K N -0.632 119.838 120.400 0.117 0.000 2.057 84 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 84 K C 2.420 179.075 176.600 0.093 0.000 1.049 84 K CA 1.606 57.946 56.287 0.087 0.000 0.931 84 K CB -0.084 32.442 32.500 0.042 0.000 0.714 84 K HN 0.101 nan 8.250 nan 0.000 0.440 85 S N -0.175 115.570 115.700 0.075 0.000 2.368 85 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 85 S C 1.719 176.265 174.600 -0.089 0.000 1.030 85 S CA 1.011 59.199 58.200 -0.020 0.000 0.999 85 S CB -0.275 62.895 63.200 -0.049 0.000 0.844 85 S HN 0.445 nan 8.310 nan 0.000 0.459 86 H N -0.906 118.194 119.070 0.050 0.000 2.551 86 H HA 0.114 4.670 4.556 -0.000 0.000 0.266 86 H C 0.564 175.909 175.328 0.028 0.000 0.964 86 H CA 0.403 56.468 56.048 0.028 0.000 1.180 86 H CB -0.220 29.546 29.762 0.007 0.000 1.408 86 H HN 0.412 nan 8.280 nan 0.000 0.563 87 H N 2.671 121.771 119.070 0.050 0.000 2.764 87 H HA 0.016 4.572 4.556 0.000 0.000 0.341 87 H C -1.412 173.907 175.328 -0.015 0.000 1.072 87 H CA -1.874 54.161 56.048 -0.023 0.000 1.444 87 H CB 1.696 31.429 29.762 -0.048 0.000 1.458 87 H HN 0.092 nan 8.280 nan 0.000 0.572 88 P HA -0.120 nan 4.420 nan 0.000 0.220 88 P C -0.067 177.457 177.300 0.373 0.000 1.148 88 P CA 0.962 64.170 63.100 0.180 0.000 0.803 88 P CB 0.118 31.877 31.700 0.099 0.000 0.782 89 Y N 0.239 120.768 120.300 0.382 0.000 2.326 89 Y HA 0.151 4.701 4.550 -0.000 0.000 0.333 89 Y C 2.083 177.994 175.900 0.018 0.000 1.240 89 Y CA -1.307 56.858 58.100 0.109 0.000 1.365 89 Y CB -0.188 38.255 38.460 -0.028 0.000 1.289 89 Y HN -0.129 nan 8.280 nan 0.000 0.548 90 Q N 1.269 121.156 119.800 0.145 0.000 2.016 90 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 90 Q C 0.020 176.035 176.000 0.025 0.000 0.978 90 Q CA 1.916 57.753 55.803 0.058 0.000 0.833 90 Q CB -0.154 28.593 28.738 0.016 0.000 0.895 90 Q HN 0.722 nan 8.270 nan 0.000 0.427 91 T N 3.302 117.862 114.554 0.009 0.000 3.466 91 T HA 0.359 4.708 4.350 -0.000 0.000 0.297 91 T C -2.574 172.114 174.700 -0.020 0.000 1.640 91 T CA -1.131 60.959 62.100 -0.017 0.000 1.631 91 T CB 1.079 69.932 68.868 -0.024 0.000 0.928 91 T HN 0.302 nan 8.240 nan 0.000 0.688 92 P HA 0.202 nan 4.420 nan 0.000 0.272 92 P C -0.154 177.115 177.300 -0.052 0.000 1.223 92 P CA -0.387 62.623 63.100 -0.150 0.000 0.784 92 P CB 1.111 32.334 31.700 -0.794 0.000 0.923 93 E N 1.815 122.034 120.200 0.031 0.000 2.351 93 E HA 0.193 4.543 4.350 -0.000 0.000 0.266 93 E C -1.008 175.611 176.600 0.033 0.000 1.031 93 E CA -0.086 56.347 56.400 0.056 0.000 0.911 93 E CB -0.110 29.653 29.700 0.104 0.000 0.986 93 E HN 0.356 nan 8.360 nan 0.000 0.446 94 L N 6.507 127.748 121.223 0.029 0.000 2.504 94 L HA 0.412 4.752 4.340 -0.000 0.000 0.265 94 L C -1.054 175.836 176.870 0.034 0.000 0.975 94 L CA -0.428 54.431 54.840 0.031 0.000 0.864 94 L CB 0.947 43.019 42.059 0.023 0.000 1.212 94 L HN 0.542 nan 8.230 nan 0.000 0.416 95 L N 3.545 124.791 121.223 0.038 0.000 2.388 95 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 95 L C -0.737 176.154 176.870 0.035 0.000 0.998 95 L CA -1.047 53.814 54.840 0.035 0.000 0.817 95 L CB 2.771 44.852 42.059 0.036 0.000 1.338 95 L HN 0.134 nan 8.230 nan 0.000 0.414 96 V N 3.179 123.113 119.914 0.033 0.000 2.459 96 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 96 V C -0.164 175.949 176.094 0.032 0.000 1.029 96 V CA -0.534 61.787 62.300 0.034 0.000 0.874 96 V CB 1.815 33.658 31.823 0.033 0.000 0.985 96 V HN 0.474 nan 8.190 nan 0.000 0.438 97 L N 6.390 127.634 121.223 0.035 0.000 2.334 97 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 97 L C -2.362 174.530 176.870 0.037 0.000 1.014 97 L CA -1.835 53.025 54.840 0.033 0.000 0.815 97 L CB 2.409 44.488 42.059 0.033 0.000 1.268 97 L HN 0.421 nan 8.230 nan 0.000 0.428 98 P HA 0.150 nan 4.420 nan 0.000 0.278 98 P C -0.822 176.505 177.300 0.046 0.000 1.238 98 P CA -0.338 62.785 63.100 0.039 0.000 0.794 98 P CB 1.646 33.368 31.700 0.036 0.000 0.955 99 V N 3.139 123.084 119.914 0.052 0.000 2.364 99 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 99 V C 1.677 177.813 176.094 0.070 0.000 1.036 99 V CA 0.139 62.477 62.300 0.063 0.000 0.880 99 V CB 0.330 32.195 31.823 0.069 0.000 0.991 99 V HN 0.732 nan 8.190 nan 0.000 0.460 100 T N 0.280 114.885 114.554 0.085 0.000 3.060 100 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 100 T C 0.345 175.154 174.700 0.182 0.000 1.079 100 T CA 0.369 62.530 62.100 0.101 0.000 1.013 100 T CB -0.030 68.884 68.868 0.077 0.000 0.975 100 T HN 0.716 nan 8.240 nan 0.000 0.518 101 H N -1.045 118.045 119.070 0.034 0.000 2.932 101 H HA 0.628 5.184 4.556 0.000 0.000 0.307 101 H C -0.492 174.865 175.328 0.049 0.000 1.391 101 H CA 0.152 56.222 56.048 0.037 0.000 1.130 101 H CB 1.486 31.265 29.762 0.027 0.000 1.836 101 H HN 0.409 nan 8.280 nan 0.000 0.522 102 G N 0.590 109.155 108.800 -0.392 0.000 2.322 102 G HA2 0.269 4.229 3.960 -0.000 0.000 0.295 102 G HA3 0.269 4.229 3.960 -0.000 0.000 0.295 102 G C -1.636 173.127 174.900 -0.228 0.000 1.369 102 G CA -0.588 44.416 45.100 -0.160 0.000 0.821 102 G HN 0.706 nan 8.290 nan 0.000 0.536 103 D N -0.460 119.912 120.400 -0.047 0.000 2.383 103 D HA 0.434 5.074 4.640 -0.000 0.000 0.252 103 D C 1.747 178.065 176.300 0.031 0.000 1.166 103 D CA 0.706 54.703 54.000 -0.006 0.000 0.879 103 D CB 1.018 41.843 40.800 0.042 0.000 1.164 103 D HN 0.261 nan 8.370 nan 0.000 0.462 104 T N 2.583 117.133 114.554 -0.006 0.000 2.720 104 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 104 T C 1.063 175.792 174.700 0.048 0.000 1.037 104 T CA 1.183 63.287 62.100 0.005 0.000 1.144 104 T CB -0.139 68.729 68.868 0.001 0.000 0.864 104 T HN 0.496 nan 8.240 nan 0.000 0.444 105 D N -0.106 120.334 120.400 0.068 0.000 2.117 105 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 105 D C 1.781 178.160 176.300 0.130 0.000 0.982 105 D CA 0.857 54.906 54.000 0.082 0.000 0.828 105 D CB -0.405 40.437 40.800 0.069 0.000 0.967 105 D HN 0.385 nan 8.370 nan 0.000 0.464 106 Y N 1.598 121.931 120.300 0.055 0.000 2.128 106 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 106 Y C 2.283 178.290 175.900 0.179 0.000 1.154 106 Y CA 1.327 59.494 58.100 0.112 0.000 1.149 106 Y CB -0.460 38.031 38.460 0.052 0.000 0.976 106 Y HN -0.100 nan 8.280 nan 0.000 0.505 107 L N -1.239 120.053 121.223 0.115 0.000 2.083 107 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 107 L C 2.786 179.629 176.870 -0.044 0.000 1.083 107 L CA 1.538 56.392 54.840 0.024 0.000 0.752 107 L CB -0.785 41.298 42.059 0.041 0.000 0.899 107 L HN 0.190 nan 8.230 nan 0.000 0.433 108 S N -0.693 115.004 115.700 -0.005 0.000 2.356 108 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 108 S C 1.734 176.312 174.600 -0.036 0.000 1.032 108 S CA 1.302 59.492 58.200 -0.016 0.000 1.005 108 S CB -0.396 62.815 63.200 0.017 0.000 0.867 108 S HN 0.552 nan 8.310 nan 0.000 0.449 109 W N 2.012 123.197 121.300 -0.191 0.000 2.335 109 W HA -0.112 4.548 4.660 -0.000 0.000 0.311 109 W C 1.984 178.337 176.519 -0.276 0.000 1.213 109 W CA 1.617 58.828 57.345 -0.223 0.000 1.274 109 W CB -0.755 28.558 29.460 -0.245 0.000 1.148 109 W HN 0.346 nan 8.180 nan 0.000 0.498 110 L N 1.225 122.180 121.223 -0.447 0.000 2.013 110 L HA -0.329 4.011 4.340 -0.000 0.000 0.212 110 L C 2.627 179.175 176.870 -0.536 0.000 1.073 110 L CA 2.434 56.892 54.840 -0.636 0.000 0.753 110 L CB -1.021 40.830 42.059 -0.345 0.000 0.890 110 L HN 0.228 nan 8.230 nan 0.000 0.432 111 N N -0.265 118.231 118.700 -0.340 0.000 2.142 111 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 111 N C 1.819 177.158 175.510 -0.285 0.000 1.023 111 N CA 1.338 54.229 53.050 -0.265 0.000 0.852 111 N CB 0.011 38.409 38.487 -0.148 0.000 0.998 111 N HN 0.456 nan 8.380 nan 0.000 0.424 112 A N 0.456 123.106 122.820 -0.284 0.000 1.978 112 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 112 A C 2.407 179.795 177.584 -0.326 0.000 1.170 112 A CA 1.680 53.567 52.037 -0.251 0.000 0.636 112 A CB -0.772 18.113 19.000 -0.191 0.000 0.810 112 A HN 0.396 nan 8.150 nan 0.000 0.448 113 S N -0.801 114.579 115.700 -0.534 0.000 2.442 113 S HA 0.068 4.538 4.470 -0.000 0.000 0.236 113 S C 0.748 175.125 174.600 -0.371 0.000 1.007 113 S CA 0.387 58.259 58.200 -0.546 0.000 0.965 113 S CB -0.404 62.253 63.200 -0.904 0.000 0.773 113 S HN 0.452 nan 8.310 nan 0.000 0.504 114 L N 1.803 122.807 121.223 -0.366 0.000 2.399 114 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 114 L C 0.850 177.622 176.870 -0.163 0.000 1.089 114 L CA -1.013 53.611 54.840 -0.360 0.000 0.802 114 L CB 0.664 42.313 42.059 -0.684 0.000 1.180 114 L HN 0.244 nan 8.230 nan 0.000 0.454 115 R N 0.000 120.493 120.500 -0.012 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.148 56.100 0.079 0.000 0.921 115 R CB 0.000 30.361 30.300 0.101 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535