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 2ovs_1_B DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSXIX KDGIYSIIFI SNEDSCGEGI LIKNGNXITG GDIASVYQGV DATA SEQUENCE LSEDEDIILH VHRYNYEIPS VLNIEQDYQL VIPKKVLSND NNLTLHCHVR DATA SEQUENCE GNEKLFVDVY AKFIEPLV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -6 G C 0.000 174.921 174.900 0.034 0.000 0.946 -6 G CA 0.000 45.117 45.100 0.028 0.000 0.502 -5 L N 0.551 121.798 121.223 0.040 0.000 2.350 -5 L HA 0.721 5.060 4.340 -0.000 0.000 0.275 -5 L C 0.777 177.666 176.870 0.031 0.000 1.099 -5 L CA -0.895 53.972 54.840 0.045 0.000 0.808 -5 L CB 1.150 43.245 42.059 0.060 0.000 1.149 -5 L HN 0.780 nan 8.230 nan 0.000 0.442 -4 V N 0.894 120.825 119.914 0.027 0.000 3.040 -4 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 -4 V C -2.701 173.403 176.094 0.017 0.000 1.115 -4 V CA -2.570 59.741 62.300 0.018 0.000 0.998 -4 V CB 1.841 33.672 31.823 0.013 0.000 1.042 -4 V HN 0.570 nan 8.190 nan 0.000 0.433 -3 P HA 0.543 nan 4.420 nan 0.000 0.271 -3 P C -0.721 176.583 177.300 0.008 0.000 1.216 -3 P CA 0.050 63.156 63.100 0.009 0.000 0.771 -3 P CB 0.450 32.153 31.700 0.005 0.000 0.864 -2 R N 1.231 121.735 120.500 0.008 0.000 2.752 -2 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 -2 R C -0.304 175.997 176.300 0.002 0.000 1.026 -2 R CA -0.997 55.106 56.100 0.005 0.000 0.901 -2 R CB 1.376 31.679 30.300 0.006 0.000 1.243 -2 R HN 0.486 nan 8.270 nan 0.000 0.463 -1 G N 0.884 109.684 108.800 0.000 0.000 2.364 -1 G HA2 0.238 4.197 3.960 -0.000 0.000 0.267 -1 G HA3 0.238 4.197 3.960 -0.000 0.000 0.267 -1 G C 0.367 175.263 174.900 -0.006 0.000 1.233 -1 G CA -0.224 44.875 45.100 -0.002 0.000 0.885 -1 G HN 0.559 nan 8.290 nan 0.000 0.490 5 D N 0.620 121.139 120.400 0.198 0.000 2.400 5 D HA 0.501 5.141 4.640 -0.000 0.000 0.238 5 D C 0.728 177.231 176.300 0.338 0.000 1.157 5 D CA 1.460 55.602 54.000 0.237 0.000 0.889 5 D CB 1.201 42.084 40.800 0.139 0.000 1.199 5 D HN 0.739 nan 8.370 nan 0.000 0.436 6 G N -0.396 108.577 108.800 0.287 0.000 2.320 6 G HA2 0.117 4.077 3.960 -0.000 0.000 0.274 6 G HA3 0.117 4.077 3.960 -0.000 0.000 0.274 6 G C -1.437 173.484 174.900 0.034 0.000 1.324 6 G CA -0.876 44.304 45.100 0.134 0.000 0.957 6 G HN 0.407 nan 8.290 nan 0.000 0.481 7 I N 0.631 121.039 120.570 -0.271 0.000 2.378 7 I HA 0.543 4.712 4.170 -0.000 0.000 0.291 7 I C -1.022 174.878 176.117 -0.362 0.000 0.992 7 I CA -0.712 60.486 61.300 -0.170 0.000 1.154 7 I CB 1.634 39.532 38.000 -0.170 0.000 1.315 7 I HN 0.412 nan 8.210 nan 0.000 0.448 8 Y N 3.232 123.477 120.300 -0.093 0.000 2.485 8 Y HA 0.411 4.961 4.550 -0.000 0.000 0.345 8 Y C 0.455 176.337 175.900 -0.031 0.000 0.998 8 Y CA -0.703 57.359 58.100 -0.064 0.000 1.059 8 Y CB 2.124 40.587 38.460 0.005 0.000 1.234 8 Y HN 0.453 nan 8.280 nan 0.000 0.461 9 S N 2.659 118.428 115.700 0.115 0.000 2.585 9 S HA 0.730 5.200 4.470 -0.000 0.000 0.277 9 S C -0.935 173.730 174.600 0.108 0.000 1.241 9 S CA -0.368 57.888 58.200 0.094 0.000 1.041 9 S CB 0.303 63.538 63.200 0.059 0.000 0.987 9 S HN 0.600 nan 8.310 nan 0.000 0.512 10 I N 3.943 124.601 120.570 0.147 0.000 2.686 10 I HA 0.587 4.757 4.170 -0.000 0.000 0.295 10 I C -1.533 174.710 176.117 0.211 0.000 1.114 10 I CA -0.836 60.569 61.300 0.176 0.000 1.038 10 I CB 1.684 39.823 38.000 0.232 0.000 1.238 10 I HN 0.656 nan 8.210 nan 0.000 0.420 11 I N 6.861 127.561 120.570 0.217 0.000 2.582 11 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 11 I C -1.330 174.891 176.117 0.173 0.000 1.066 11 I CA -0.584 60.753 61.300 0.062 0.000 1.053 11 I CB 1.865 39.932 38.000 0.111 0.000 1.241 11 I HN 0.385 nan 8.210 nan 0.000 0.421 12 F N 4.939 124.939 119.950 0.083 0.000 2.631 12 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 12 F C -1.333 174.500 175.800 0.055 0.000 1.097 12 F CA -1.060 56.980 58.000 0.066 0.000 0.952 12 F CB 1.453 40.469 39.000 0.028 0.000 1.307 12 F HN 0.261 nan 8.300 nan 0.000 0.450 13 I N 2.323 123.053 120.570 0.266 0.000 2.582 13 I HA 0.595 4.764 4.170 -0.000 0.000 0.292 13 I C -0.552 175.675 176.117 0.184 0.000 1.066 13 I CA -0.502 60.899 61.300 0.168 0.000 1.053 13 I CB 2.106 40.174 38.000 0.114 0.000 1.241 13 I HN 0.972 nan 8.210 nan 0.000 0.421 14 S N 5.004 120.763 115.700 0.099 0.000 2.713 14 S HA 0.260 4.730 4.470 -0.000 0.000 0.283 14 S C 1.063 175.559 174.600 -0.174 0.000 1.161 14 S CA -0.528 57.650 58.200 -0.038 0.000 0.999 14 S CB 1.210 64.369 63.200 -0.068 0.000 1.039 14 S HN 0.788 nan 8.310 nan 0.000 0.548 15 N N 0.383 118.727 118.700 -0.593 0.000 2.364 15 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 15 N C 0.725 176.069 175.510 -0.276 0.000 1.022 15 N CA 1.150 53.773 53.050 -0.712 0.000 0.883 15 N CB -0.367 37.346 38.487 -1.290 0.000 0.965 15 N HN 0.772 nan 8.380 nan 0.000 0.438 16 E N 0.195 120.270 120.200 -0.210 0.000 2.489 16 E HA -0.031 4.318 4.350 -0.000 0.000 0.193 16 E C -0.582 175.982 176.600 -0.060 0.000 1.057 16 E CA -0.058 56.273 56.400 -0.116 0.000 0.866 16 E CB -0.027 29.608 29.700 -0.107 0.000 0.916 16 E HN 0.258 nan 8.360 nan 0.000 0.500 17 D N -0.215 120.159 120.400 -0.042 0.000 2.835 17 D HA -0.148 4.492 4.640 -0.000 0.000 0.230 17 D C -1.224 175.071 176.300 -0.009 0.000 1.130 17 D CA 0.589 54.584 54.000 -0.008 0.000 0.738 17 D CB -1.118 39.680 40.800 -0.004 0.000 1.090 17 D HN 0.037 nan 8.370 nan 0.000 0.433 18 S N -0.150 115.545 115.700 -0.008 0.000 2.472 18 S HA 0.727 5.197 4.470 -0.000 0.000 0.303 18 S C -0.101 174.504 174.600 0.009 0.000 1.099 18 S CA -0.635 57.563 58.200 -0.003 0.000 1.077 18 S CB 1.866 65.064 63.200 -0.002 0.000 1.031 18 S HN 0.390 nan 8.310 nan 0.000 0.487 19 C N 1.901 121.182 119.300 -0.032 0.000 2.470 19 C HA 1.015 5.474 4.460 -0.000 0.000 0.341 19 C C 0.899 175.753 174.990 -0.226 0.000 1.190 19 C CA -0.517 58.436 59.018 -0.109 0.000 1.904 19 C CB 0.978 28.652 27.740 -0.110 0.000 2.354 19 C HN 1.006 nan 8.230 nan 0.000 0.509 20 G N 0.508 108.926 108.800 -0.636 0.000 2.695 20 G HA2 0.720 4.679 3.960 -0.000 0.000 0.290 20 G HA3 0.720 4.679 3.960 -0.000 0.000 0.290 20 G C -2.022 172.155 174.900 -1.206 0.000 1.410 20 G CA -0.323 44.277 45.100 -0.832 0.000 0.844 20 G HN 0.732 nan 8.290 nan 0.000 0.478 21 E N -1.146 118.715 120.200 -0.563 0.000 2.340 21 E HA 0.679 5.029 4.350 -0.000 0.000 0.273 21 E C -0.215 176.447 176.600 0.103 0.000 0.891 21 E CA -0.863 55.395 56.400 -0.237 0.000 0.757 21 E CB 2.741 32.380 29.700 -0.102 0.000 1.231 21 E HN 0.858 nan 8.360 nan 0.000 0.439 22 G N 0.822 109.768 108.800 0.243 0.000 2.634 22 G HA2 0.590 4.550 3.960 -0.000 0.000 0.309 22 G HA3 0.590 4.550 3.960 -0.000 0.000 0.309 22 G C -1.829 173.210 174.900 0.231 0.000 1.299 22 G CA -0.448 44.836 45.100 0.307 0.000 0.798 22 G HN 0.296 nan 8.290 nan 0.000 0.490 23 I N -0.177 120.520 120.570 0.211 0.000 2.785 23 I HA 0.765 4.934 4.170 -0.000 0.000 0.302 23 I C -0.924 175.300 176.117 0.179 0.000 1.069 23 I CA -1.028 60.362 61.300 0.149 0.000 1.045 23 I CB 2.118 40.162 38.000 0.073 0.000 1.236 23 I HN 0.495 nan 8.210 nan 0.000 0.429 24 L N 6.559 127.886 121.223 0.174 0.000 2.464 24 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 24 L C -1.791 175.186 176.870 0.178 0.000 0.965 24 L CA -0.593 54.350 54.840 0.172 0.000 0.833 24 L CB 1.762 43.906 42.059 0.142 0.000 1.296 24 L HN 0.423 nan 8.230 nan 0.000 0.405 25 I N 4.577 125.222 120.570 0.126 0.000 2.406 25 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 25 I C -0.337 175.853 176.117 0.122 0.000 0.999 25 I CA -0.198 61.180 61.300 0.130 0.000 1.124 25 I CB 1.750 39.788 38.000 0.064 0.000 1.289 25 I HN 0.369 nan 8.210 nan 0.000 0.441 26 K N 5.142 125.650 120.400 0.180 0.000 2.358 26 K HA 0.415 4.735 4.320 -0.000 0.000 0.260 26 K C -0.338 176.338 176.600 0.125 0.000 0.956 26 K CA -0.415 55.954 56.287 0.138 0.000 0.834 26 K CB 1.064 33.669 32.500 0.176 0.000 1.102 26 K HN 0.593 nan 8.250 nan 0.000 0.431 27 N N 2.674 121.420 118.700 0.078 0.000 2.784 27 N HA 0.221 4.961 4.740 -0.000 0.000 0.227 27 N C 0.952 176.494 175.510 0.053 0.000 1.109 27 N CA 0.966 54.053 53.050 0.062 0.000 1.184 27 N CB -0.089 38.422 38.487 0.040 0.000 1.554 27 N HN 0.641 nan 8.380 nan 0.000 0.589 28 G N 0.920 109.742 108.800 0.036 0.000 2.722 28 G HA2 0.173 4.132 3.960 -0.000 0.000 0.201 28 G HA3 0.173 4.132 3.960 -0.000 0.000 0.201 28 G C 0.412 175.329 174.900 0.028 0.000 1.926 28 G CA 0.003 45.121 45.100 0.030 0.000 0.872 28 G HN 0.342 nan 8.290 nan 0.000 0.581 32 T N 1.583 116.167 114.554 0.050 0.000 2.933 32 T HA 0.958 5.308 4.350 -0.000 0.000 0.305 32 T C -0.455 174.255 174.700 0.018 0.000 1.092 32 T CA -0.389 61.727 62.100 0.027 0.000 1.008 32 T CB 2.491 71.355 68.868 -0.006 0.000 1.102 32 T HN 1.125 nan 8.240 nan 0.000 0.469 33 G N -0.356 108.396 108.800 -0.079 0.000 2.427 33 G HA2 0.832 4.792 3.960 -0.000 0.000 0.306 33 G HA3 0.832 4.792 3.960 -0.000 0.000 0.306 33 G C -0.562 173.920 174.900 -0.697 0.000 1.280 33 G CA -0.109 44.883 45.100 -0.179 0.000 0.837 33 G HN 1.724 nan 8.290 nan 0.000 0.482 34 G N -1.082 107.312 108.800 -0.676 0.000 2.328 34 G HA2 0.653 4.613 3.960 -0.000 0.000 0.295 34 G HA3 0.653 4.613 3.960 -0.000 0.000 0.295 34 G C -1.585 173.261 174.900 -0.090 0.000 1.413 34 G CA 0.589 45.218 45.100 -0.785 0.000 0.817 34 G HN 1.264 nan 8.290 nan 0.000 0.546 35 D N -1.942 118.521 120.400 0.106 0.000 2.801 35 D HA 0.497 5.137 4.640 -0.000 0.000 0.277 35 D C 1.383 177.801 176.300 0.196 0.000 1.125 35 D CA -0.334 53.799 54.000 0.222 0.000 1.102 35 D CB 0.382 41.399 40.800 0.361 0.000 1.400 35 D HN 0.628 nan 8.370 nan 0.000 0.601 36 I N -2.812 117.836 120.570 0.130 0.000 2.916 36 I HA 0.261 4.431 4.170 -0.000 0.000 0.267 36 I C 1.500 177.531 176.117 -0.144 0.000 1.263 36 I CA 1.070 62.419 61.300 0.082 0.000 1.471 36 I CB -1.054 36.968 38.000 0.036 0.000 1.089 36 I HN 0.450 nan 8.210 nan 0.000 0.468 37 A N -1.199 121.471 122.820 -0.250 0.000 2.340 37 A HA 0.588 4.907 4.320 -0.000 0.000 0.213 37 A C 0.943 178.105 177.584 -0.705 0.000 1.299 37 A CA 0.056 51.708 52.037 -0.642 0.000 0.994 37 A CB 0.181 18.980 19.000 -0.335 0.000 1.132 37 A HN 0.292 nan 8.150 nan 0.000 0.519 38 S N -0.869 114.755 115.700 -0.127 0.000 2.595 38 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 38 S C -0.660 174.055 174.600 0.191 0.000 1.117 38 S CA -0.114 58.151 58.200 0.109 0.000 0.873 38 S CB 2.046 65.318 63.200 0.119 0.000 1.108 38 S HN 0.976 nan 8.310 nan 0.000 0.477 39 V N -0.291 119.685 119.914 0.104 0.000 3.001 39 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 39 V C -1.843 174.142 176.094 -0.183 0.000 1.099 39 V CA -0.993 61.136 62.300 -0.286 0.000 0.989 39 V CB 1.014 32.751 31.823 -0.143 0.000 1.040 39 V HN 0.958 nan 8.190 nan 0.000 0.434 40 Y N 0.192 120.498 120.300 0.011 0.000 2.524 40 Y HA 0.862 5.412 4.550 -0.000 0.000 0.347 40 Y C -0.392 175.502 175.900 -0.011 0.000 1.005 40 Y CA -0.919 57.167 58.100 -0.024 0.000 1.025 40 Y CB 1.966 40.379 38.460 -0.079 0.000 1.275 40 Y HN 0.693 nan 8.280 nan 0.000 0.460 41 Q N 0.876 120.772 119.800 0.160 0.000 2.340 41 Q HA 0.751 5.091 4.340 -0.000 0.000 0.276 41 Q C -0.962 175.115 176.000 0.128 0.000 1.048 41 Q CA -1.053 54.808 55.803 0.097 0.000 0.832 41 Q CB 3.429 32.188 28.738 0.036 0.000 1.373 41 Q HN 1.085 nan 8.270 nan 0.000 0.409 42 G N 0.033 108.887 108.800 0.089 0.000 2.576 42 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 42 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 42 G C -1.772 173.157 174.900 0.049 0.000 1.442 42 G CA -0.432 44.723 45.100 0.091 0.000 0.792 42 G HN 0.311 nan 8.290 nan 0.000 0.491 43 V N 1.083 121.022 119.914 0.042 0.000 2.444 43 V HA 0.352 4.471 4.120 -0.000 0.000 0.294 43 V C -0.288 175.813 176.094 0.012 0.000 1.022 43 V CA -0.824 61.490 62.300 0.023 0.000 0.850 43 V CB 1.448 33.285 31.823 0.023 0.000 0.992 43 V HN 0.634 nan 8.190 nan 0.000 0.426 44 L N 4.749 125.975 121.223 0.005 0.000 2.698 44 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 44 L C 1.440 178.311 176.870 0.002 0.000 1.154 44 L CA 1.272 56.111 54.840 -0.002 0.000 0.964 44 L CB -0.204 41.853 42.059 -0.003 0.000 1.272 44 L HN 0.989 nan 8.230 nan 0.000 0.483 45 S N 3.561 119.261 115.700 0.000 0.000 2.455 45 S HA 0.017 4.487 4.470 -0.000 0.000 0.199 45 S C 0.777 175.379 174.600 0.003 0.000 1.169 45 S CA 1.225 59.427 58.200 0.004 0.000 1.503 45 S CB -0.222 nan 63.200 nan 0.000 0.960 45 S HN 0.688 nan 8.310 nan 0.000 0.385 46 E N -1.483 118.719 120.200 0.002 0.000 2.631 46 E HA 0.142 4.492 4.350 -0.000 0.000 0.228 46 E C -0.112 176.490 176.600 0.004 0.000 1.220 46 E CA 2.104 58.506 56.400 0.003 0.000 0.756 46 E CB -1.774 27.927 29.700 0.003 0.000 1.168 46 E HN 1.295 nan 8.360 nan 0.000 0.426 47 D N -0.004 120.399 120.400 0.004 0.000 4.435 47 D HA -0.044 4.595 4.640 -0.000 0.000 0.099 47 D C 0.049 176.353 176.300 0.007 0.000 0.396 47 D CA 0.412 54.415 54.000 0.006 0.000 0.574 47 D CB -0.918 nan 40.800 nan 0.000 1.641 47 D HN 0.357 nan 8.370 nan 0.000 0.018 48 E N -0.027 120.176 120.200 0.006 0.000 2.375 48 E HA 0.481 4.831 4.350 -0.000 0.000 0.280 48 E C -2.026 174.576 176.600 0.003 0.000 0.972 48 E CA -0.912 55.492 56.400 0.007 0.000 0.782 48 E CB 1.848 31.554 29.700 0.010 0.000 1.229 48 E HN 0.263 nan 8.360 nan 0.000 0.439 49 D N 1.688 122.089 120.400 0.003 0.000 2.458 49 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 49 D C -0.200 176.090 176.300 -0.018 0.000 1.146 49 D CA 0.304 54.301 54.000 -0.005 0.000 0.877 49 D CB 0.414 41.213 40.800 -0.002 0.000 1.176 49 D HN 0.235 nan 8.370 nan 0.000 0.461 50 I N 3.419 123.972 120.570 -0.028 0.000 2.505 50 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 50 I C 0.058 176.131 176.117 -0.072 0.000 1.104 50 I CA 0.010 61.288 61.300 -0.038 0.000 1.387 50 I CB 0.193 38.170 38.000 -0.038 0.000 1.404 50 I HN 0.155 nan 8.210 nan 0.000 0.528 51 I N 7.686 128.212 120.570 -0.073 0.000 2.339 51 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 51 I C -0.292 175.716 176.117 -0.182 0.000 0.994 51 I CA -0.540 60.664 61.300 -0.160 0.000 1.191 51 I CB 1.630 39.518 38.000 -0.187 0.000 1.343 51 I HN 0.384 nan 8.210 nan 0.000 0.458 52 L N 7.708 128.795 121.223 -0.227 0.000 2.265 52 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 52 L C -0.286 176.424 176.870 -0.266 0.000 1.033 52 L CA -0.270 54.472 54.840 -0.163 0.000 0.814 52 L CB 0.571 42.535 42.059 -0.159 0.000 1.203 52 L HN 0.485 nan 8.230 nan 0.000 0.423 53 H N 5.098 124.130 119.070 -0.062 0.000 2.782 53 H HA 0.249 4.805 4.556 -0.000 0.000 0.285 53 H C -0.481 174.798 175.328 -0.081 0.000 1.093 53 H CA -0.463 55.541 56.048 -0.074 0.000 1.410 53 H CB 1.548 31.291 29.762 -0.031 0.000 1.439 53 H HN 0.325 nan 8.280 nan 0.000 0.469 54 V N 5.371 125.173 119.914 -0.187 0.000 2.383 54 V HA 0.035 4.155 4.120 -0.000 0.000 0.275 54 V C 0.432 176.462 176.094 -0.107 0.000 1.036 54 V CA -0.473 61.683 62.300 -0.239 0.000 0.889 54 V CB 1.075 32.382 31.823 -0.861 0.000 0.985 54 V HN 0.736 nan 8.190 nan 0.000 0.459 55 H N 5.647 124.700 119.070 -0.028 0.000 2.511 55 H HA 0.487 5.043 4.556 -0.000 0.000 0.328 55 H C -0.190 175.161 175.328 0.039 0.000 1.044 55 H CA -1.072 54.986 56.048 0.017 0.000 1.212 55 H CB 1.204 30.992 29.762 0.042 0.000 1.428 55 H HN 0.619 nan 8.280 nan 0.000 0.483 56 R N 4.448 124.632 120.500 -0.526 0.000 2.267 56 R HA 0.007 4.347 4.340 -0.000 0.000 0.319 56 R C -0.327 175.583 176.300 -0.649 0.000 1.067 56 R CA 0.005 55.771 56.100 -0.557 0.000 0.936 56 R CB -0.262 29.621 30.300 -0.696 0.000 1.006 56 R HN 0.742 nan 8.270 nan 0.000 0.452 57 Y N 0.792 120.859 120.300 -0.389 0.000 2.445 57 Y HA 0.471 5.021 4.550 -0.000 0.000 0.247 57 Y C -0.244 175.606 175.900 -0.084 0.000 1.129 57 Y CA -0.814 57.189 58.100 -0.162 0.000 1.251 57 Y CB 0.515 38.984 38.460 0.015 0.000 1.176 57 Y HN 0.382 nan 8.280 nan 0.000 0.522 58 N N 0.487 118.833 118.700 -0.590 0.000 2.576 58 N HA 0.129 4.869 4.740 -0.000 0.000 0.269 58 N C -1.216 174.108 175.510 -0.311 0.000 1.058 58 N CA -0.693 52.149 53.050 -0.346 0.000 0.860 58 N CB 0.457 38.676 38.487 -0.446 0.000 1.249 58 N HN 0.267 nan 8.380 nan 0.000 0.525 59 Y N 1.137 121.377 120.300 -0.100 0.000 2.529 59 Y HA 0.165 4.715 4.550 -0.000 0.000 0.290 59 Y C 1.431 177.300 175.900 -0.051 0.000 1.177 59 Y CA 0.457 58.516 58.100 -0.068 0.000 1.305 59 Y CB 0.559 38.995 38.460 -0.040 0.000 1.047 59 Y HN 0.540 nan 8.280 nan 0.000 0.522 60 E N 0.091 120.323 120.200 0.054 0.000 2.481 60 E HA 0.079 4.428 4.350 -0.000 0.000 0.195 60 E C -0.001 176.595 176.600 -0.006 0.000 1.047 60 E CA 0.336 56.754 56.400 0.030 0.000 0.867 60 E CB 0.403 30.116 29.700 0.022 0.000 0.858 60 E HN 0.379 nan 8.360 nan 0.000 0.513 61 I N 1.781 122.323 120.570 -0.047 0.000 2.474 61 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 61 I C -2.430 173.652 176.117 -0.058 0.000 1.005 61 I CA -2.805 58.461 61.300 -0.057 0.000 1.113 61 I CB 1.801 39.745 38.000 -0.092 0.000 1.289 61 I HN -0.275 nan 8.210 nan 0.000 0.436 62 P HA 0.082 nan 4.420 nan 0.000 0.275 62 P C -0.603 176.684 177.300 -0.023 0.000 1.228 62 P CA -0.312 62.775 63.100 -0.021 0.000 0.786 62 P CB 0.841 32.535 31.700 -0.010 0.000 0.927 63 S N 1.669 117.358 115.700 -0.019 0.000 2.586 63 S HA 0.095 4.565 4.470 -0.000 0.000 0.274 63 S C 1.163 175.776 174.600 0.021 0.000 1.281 63 S CA -0.638 57.566 58.200 0.007 0.000 1.035 63 S CB 0.607 63.808 63.200 0.001 0.000 0.962 63 S HN 0.247 nan 8.310 nan 0.000 0.512 64 V N 4.803 124.762 119.914 0.075 0.000 2.867 64 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 64 V C 1.343 177.427 176.094 -0.016 0.000 1.099 64 V CA 1.776 64.118 62.300 0.070 0.000 1.122 64 V CB -0.636 31.315 31.823 0.213 0.000 0.708 64 V HN 0.859 nan 8.190 nan 0.000 0.490 65 L N -0.494 120.688 121.223 -0.069 0.000 2.664 65 L HA 0.345 4.685 4.340 -0.000 0.000 0.233 65 L C 0.842 177.625 176.870 -0.146 0.000 1.113 65 L CA 0.075 54.817 54.840 -0.163 0.000 0.896 65 L CB -0.011 41.858 42.059 -0.318 0.000 1.163 65 L HN 0.269 nan 8.230 nan 0.000 0.497 66 N N 0.602 119.248 118.700 -0.091 0.000 2.740 66 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 66 N C 0.755 176.223 175.510 -0.070 0.000 1.062 66 N CA 0.740 53.753 53.050 -0.061 0.000 0.704 66 N CB -1.341 37.115 38.487 -0.052 0.000 0.968 66 N HN 0.389 nan 8.380 nan 0.000 0.547 67 I N 0.474 120.985 120.570 -0.098 0.000 2.480 67 I HA -0.110 4.059 4.170 -0.000 0.000 0.251 67 I C 0.516 176.646 176.117 0.021 0.000 1.124 67 I CA 0.554 61.800 61.300 -0.089 0.000 1.444 67 I CB 0.006 37.872 38.000 -0.223 0.000 1.098 67 I HN 0.080 nan 8.210 nan 0.000 0.428 68 E N 2.110 122.359 120.200 0.081 0.000 2.694 68 E HA -0.218 4.131 4.350 -0.000 0.000 0.272 68 E C -0.203 176.583 176.600 0.311 0.000 1.040 68 E CA 0.690 57.215 56.400 0.209 0.000 0.809 68 E CB -2.026 27.756 29.700 0.137 0.000 1.389 68 E HN 0.850 nan 8.360 nan 0.000 0.413 69 Q N -2.116 117.847 119.800 0.272 0.000 2.943 69 Q HA 0.470 4.810 4.340 -0.000 0.000 0.305 69 Q C -1.486 174.669 176.000 0.259 0.000 0.873 69 Q CA -1.004 54.969 55.803 0.283 0.000 0.773 69 Q CB 0.589 29.439 28.738 0.186 0.000 1.501 69 Q HN -0.186 nan 8.270 nan 0.000 0.442 70 D N 0.833 121.363 120.400 0.217 0.000 2.382 70 D HA 0.405 5.045 4.640 -0.000 0.000 0.240 70 D C -0.748 175.701 176.300 0.249 0.000 1.146 70 D CA 0.881 54.984 54.000 0.172 0.000 0.897 70 D CB 0.287 41.191 40.800 0.174 0.000 1.197 70 D HN 0.488 nan 8.370 nan 0.000 0.432 71 Y N -2.166 118.164 120.300 0.050 0.000 2.744 71 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 71 Y C -1.280 174.607 175.900 -0.022 0.000 1.263 71 Y CA -1.179 56.930 58.100 0.014 0.000 1.065 71 Y CB 0.945 39.398 38.460 -0.012 0.000 1.306 71 Y HN 0.171 nan 8.280 nan 0.000 0.459 72 Q N 1.377 121.230 119.800 0.089 0.000 2.353 72 Q HA 0.660 4.999 4.340 -0.000 0.000 0.268 72 Q C -1.588 174.391 176.000 -0.034 0.000 1.045 72 Q CA -0.872 54.856 55.803 -0.124 0.000 0.811 72 Q CB 3.159 31.785 28.738 -0.186 0.000 1.305 72 Q HN 0.644 nan 8.270 nan 0.000 0.447 73 L N 1.854 122.984 121.223 -0.155 0.000 2.325 73 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 73 L C -0.629 176.105 176.870 -0.228 0.000 1.023 73 L CA -1.126 53.628 54.840 -0.143 0.000 0.811 73 L CB 1.874 43.841 42.059 -0.153 0.000 1.249 73 L HN 0.318 nan 8.230 nan 0.000 0.431 74 V N 4.320 124.040 119.914 -0.324 0.000 2.407 74 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 74 V C 0.180 176.145 176.094 -0.215 0.000 1.037 74 V CA -0.508 61.609 62.300 -0.305 0.000 0.900 74 V CB 1.496 33.040 31.823 -0.466 0.000 0.983 74 V HN 0.362 nan 8.190 nan 0.000 0.459 75 I N 7.090 127.578 120.570 -0.138 0.000 2.331 75 I HA 0.395 4.564 4.170 -0.000 0.000 0.292 75 I C -2.179 173.908 176.117 -0.050 0.000 0.998 75 I CA -2.975 58.269 61.300 -0.094 0.000 1.267 75 I CB 1.123 39.070 38.000 -0.089 0.000 1.386 75 I HN 0.387 nan 8.210 nan 0.000 0.476 76 P HA 0.071 nan 4.420 nan 0.000 0.267 76 P C 0.679 177.976 177.300 -0.004 0.000 1.200 76 P CA -0.131 62.974 63.100 0.008 0.000 0.772 76 P CB 1.006 32.723 31.700 0.029 0.000 0.855 77 K N 1.955 122.356 120.400 0.002 0.000 2.296 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 77 K C 0.228 176.827 176.600 -0.001 0.000 1.048 77 K CA 0.965 57.250 56.287 -0.002 0.000 0.966 77 K CB 0.214 32.715 32.500 0.001 0.000 0.754 77 K HN 0.252 nan 8.250 nan 0.000 0.466 78 K N 1.244 121.646 120.400 0.003 0.000 2.221 78 K HA 0.353 4.673 4.320 -0.000 0.000 0.258 78 K C -0.934 175.670 176.600 0.008 0.000 0.944 78 K CA -0.657 55.632 56.287 0.004 0.000 0.823 78 K CB 2.277 34.780 32.500 0.004 0.000 1.113 78 K HN -0.167 nan 8.250 nan 0.000 0.431 79 V N 2.695 122.613 119.914 0.008 0.000 3.078 79 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 79 V C -0.579 175.527 176.094 0.021 0.000 1.138 79 V CA -1.044 61.264 62.300 0.014 0.000 1.007 79 V CB 2.572 34.398 31.823 0.004 0.000 1.045 79 V HN 0.561 nan 8.190 nan 0.000 0.432 80 L N 3.360 124.603 121.223 0.033 0.000 2.255 80 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 80 L C 0.139 177.040 176.870 0.053 0.000 1.046 80 L CA 0.216 55.079 54.840 0.040 0.000 0.816 80 L CB 1.211 43.297 42.059 0.046 0.000 1.197 80 L HN 0.901 nan 8.230 nan 0.000 0.427 81 S N 1.994 117.721 115.700 0.045 0.000 2.720 81 S HA 0.659 5.129 4.470 -0.000 0.000 0.287 81 S C -0.809 173.821 174.600 0.050 0.000 1.168 81 S CA -0.973 57.260 58.200 0.054 0.000 0.832 81 S CB 2.567 65.791 63.200 0.040 0.000 1.166 81 S HN 0.418 nan 8.310 nan 0.000 0.493 82 N N -0.342 118.392 118.700 0.057 0.000 3.294 82 N HA 0.484 5.223 4.740 -0.000 0.000 0.355 82 N C -0.713 174.809 175.510 0.019 0.000 1.497 82 N CA -0.674 52.402 53.050 0.043 0.000 0.707 82 N CB 0.796 39.321 38.487 0.064 0.000 1.732 82 N HN 0.720 nan 8.380 nan 0.000 0.640 83 D N 0.002 120.399 120.400 -0.006 0.000 2.339 83 D HA 0.182 4.821 4.640 -0.000 0.000 0.217 83 D C -0.102 176.135 176.300 -0.107 0.000 1.050 83 D CA 0.493 54.454 54.000 -0.066 0.000 0.856 83 D CB 0.394 41.149 40.800 -0.075 0.000 0.922 83 D HN 0.298 nan 8.370 nan 0.000 0.518 84 N N -0.059 118.642 118.700 0.001 0.000 1.900 84 N HA 0.039 4.779 4.740 -0.000 0.000 0.227 84 N C -0.530 175.083 175.510 0.171 0.000 1.411 84 N CA -0.134 52.958 53.050 0.070 0.000 0.780 84 N CB 1.189 39.727 38.487 0.086 0.000 1.082 84 N HN 0.065 nan 8.380 nan 0.000 0.505 85 N N 0.979 119.769 118.700 0.149 0.000 2.242 85 N HA 0.606 5.346 4.740 -0.000 0.000 0.292 85 N C -1.128 174.460 175.510 0.129 0.000 1.125 85 N CA -0.404 52.743 53.050 0.162 0.000 0.783 85 N CB 3.060 41.709 38.487 0.271 0.000 1.558 85 N HN 0.007 nan 8.380 nan 0.000 0.472 86 L N -1.744 119.526 121.223 0.079 0.000 2.653 86 L HA 0.762 5.101 4.340 -0.000 0.000 0.257 86 L C -0.870 176.056 176.870 0.093 0.000 0.969 86 L CA -0.800 54.086 54.840 0.076 0.000 0.869 86 L CB 2.090 44.163 42.059 0.023 0.000 1.439 86 L HN 0.595 nan 8.230 nan 0.000 0.414 87 T N 0.327 114.952 114.554 0.118 0.000 2.906 87 T HA 0.912 5.262 4.350 -0.000 0.000 0.295 87 T C -0.870 173.881 174.700 0.085 0.000 1.075 87 T CA -0.710 61.475 62.100 0.141 0.000 1.005 87 T CB 1.977 70.957 68.868 0.186 0.000 1.136 87 T HN 1.211 nan 8.240 nan 0.000 0.498 88 L N -1.759 119.517 121.223 0.088 0.000 2.622 88 L HA 0.633 4.972 4.340 -0.000 0.000 0.258 88 L C -1.118 175.817 176.870 0.108 0.000 0.996 88 L CA -1.059 53.826 54.840 0.075 0.000 0.858 88 L CB 1.405 43.479 42.059 0.024 0.000 1.449 88 L HN 1.008 nan 8.230 nan 0.000 0.411 89 H N 0.730 119.801 119.070 0.002 0.000 2.587 89 H HA 0.661 5.217 4.556 -0.000 0.000 0.325 89 H C -1.721 173.615 175.328 0.014 0.000 1.012 89 H CA -0.346 55.698 56.048 -0.007 0.000 1.213 89 H CB 1.590 31.305 29.762 -0.079 0.000 1.431 89 H HN 0.895 nan 8.280 nan 0.000 0.492 90 C N 7.216 126.380 119.300 -0.226 0.000 2.319 90 C HA 0.314 4.774 4.460 -0.000 0.000 0.323 90 C C 0.394 175.319 174.990 -0.108 0.000 1.277 90 C CA -0.853 58.082 59.018 -0.138 0.000 1.517 90 C CB -0.025 27.627 27.740 -0.146 0.000 2.206 90 C HN 0.862 nan 8.230 nan 0.000 0.486 91 H N 0.279 119.326 119.070 -0.038 0.000 2.567 91 H HA 0.691 5.247 4.556 -0.000 0.000 0.345 91 H C -0.824 174.528 175.328 0.039 0.000 1.169 91 H CA -0.645 55.433 56.048 0.050 0.000 1.227 91 H CB 0.942 30.780 29.762 0.127 0.000 1.607 91 H HN 0.359 nan 8.280 nan 0.000 0.534 92 V N 2.423 122.412 119.914 0.125 0.000 2.572 92 V HA 0.016 4.136 4.120 -0.000 0.000 0.291 92 V C 1.189 177.346 176.094 0.105 0.000 1.039 92 V CA -0.179 62.161 62.300 0.066 0.000 1.055 92 V CB 0.391 32.224 31.823 0.017 0.000 0.969 92 V HN 0.731 nan 8.190 nan 0.000 0.482 93 R N 3.529 124.034 120.500 0.009 0.000 2.446 93 R HA 0.325 4.665 4.340 -0.000 0.000 0.314 93 R C 1.195 177.554 176.300 0.099 0.000 1.003 93 R CA 1.101 57.217 56.100 0.028 0.000 1.018 93 R CB -0.325 29.961 30.300 -0.023 0.000 0.945 93 R HN 1.110 nan 8.270 nan 0.000 0.419 94 G N 2.958 111.847 108.800 0.149 0.000 2.213 94 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 94 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 94 G C -0.281 174.677 174.900 0.097 0.000 0.992 94 G CA 0.085 45.246 45.100 0.102 0.000 0.632 94 G HN 0.651 nan 8.290 nan 0.000 0.511 95 N N 0.463 119.250 118.700 0.146 0.000 2.664 95 N HA 0.269 5.009 4.740 -0.000 0.000 0.268 95 N C 0.787 176.380 175.510 0.138 0.000 1.222 95 N CA -0.167 52.941 53.050 0.098 0.000 0.805 95 N CB 1.057 39.576 38.487 0.053 0.000 1.399 95 N HN 0.290 nan 8.380 nan 0.000 0.547 96 E N 1.369 121.578 120.200 0.016 0.000 2.338 96 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 96 E C 1.443 178.158 176.600 0.191 0.000 1.007 96 E CA 0.954 57.315 56.400 -0.065 0.000 0.849 96 E CB 0.223 29.768 29.700 -0.258 0.000 0.774 96 E HN 0.677 nan 8.360 nan 0.000 0.506 97 K N 0.645 121.136 120.400 0.151 0.000 2.432 97 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 97 K C 0.782 177.427 176.600 0.076 0.000 1.038 97 K CA 0.670 57.062 56.287 0.175 0.000 0.986 97 K CB -0.051 32.489 32.500 0.067 0.000 0.782 97 K HN -0.097 nan 8.250 nan 0.000 0.485 98 L N 1.449 122.706 121.223 0.057 0.000 2.280 98 L HA 0.667 5.007 4.340 -0.000 0.000 0.287 98 L C -0.552 176.315 176.870 -0.005 0.000 1.023 98 L CA -1.591 53.172 54.840 -0.129 0.000 0.819 98 L CB 0.403 42.394 42.059 -0.114 0.000 1.212 98 L HN 0.509 nan 8.230 nan 0.000 0.420 99 F N 2.256 122.174 119.950 -0.054 0.000 2.779 99 F HA 0.866 5.393 4.527 -0.000 0.000 0.316 99 F C -1.002 174.715 175.800 -0.137 0.000 1.164 99 F CA -1.509 56.415 58.000 -0.127 0.000 0.924 99 F CB 1.397 40.255 39.000 -0.237 0.000 1.348 99 F HN 0.131 nan 8.300 nan 0.000 0.467 100 V N -1.114 118.884 119.914 0.139 0.000 2.789 100 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 100 V C -1.652 174.506 176.094 0.106 0.000 1.073 100 V CA -0.614 61.760 62.300 0.124 0.000 0.921 100 V CB 1.812 33.632 31.823 -0.005 0.000 1.009 100 V HN 0.797 nan 8.190 nan 0.000 0.426 101 D N 2.717 123.241 120.400 0.208 0.000 2.303 101 D HA 0.609 5.249 4.640 -0.000 0.000 0.236 101 D C -0.693 175.730 176.300 0.205 0.000 1.068 101 D CA -0.039 54.071 54.000 0.183 0.000 0.830 101 D CB 2.383 43.325 40.800 0.236 0.000 1.109 101 D HN 0.519 nan 8.370 nan 0.000 0.496 102 V N 2.969 122.984 119.914 0.169 0.000 2.513 102 V HA 0.296 4.415 4.120 -0.000 0.000 0.299 102 V C -0.749 175.476 176.094 0.220 0.000 1.035 102 V CA -0.900 61.519 62.300 0.199 0.000 0.889 102 V CB 1.689 33.565 31.823 0.087 0.000 0.988 102 V HN 0.426 nan 8.190 nan 0.000 0.440 103 Y N 3.570 123.948 120.300 0.130 0.000 2.350 103 Y HA 0.792 5.342 4.550 -0.000 0.000 0.338 103 Y C -0.157 175.819 175.900 0.127 0.000 0.961 103 Y CA -0.905 57.259 58.100 0.107 0.000 1.100 103 Y CB 1.436 39.951 38.460 0.092 0.000 1.179 103 Y HN 0.785 nan 8.280 nan 0.000 0.454 104 A N 6.697 129.148 122.820 -0.615 0.000 2.342 104 A HA 0.685 5.004 4.320 -0.000 0.000 0.323 104 A C -1.393 175.844 177.584 -0.578 0.000 1.125 104 A CA -1.013 50.765 52.037 -0.431 0.000 0.785 104 A CB 1.200 20.097 19.000 -0.170 0.000 1.221 104 A HN 0.729 nan 8.150 nan 0.000 0.463 105 K N 2.265 122.522 120.400 -0.238 0.000 2.376 105 K HA 0.472 4.791 4.320 -0.000 0.000 0.257 105 K C -1.439 175.233 176.600 0.121 0.000 0.939 105 K CA -0.571 55.687 56.287 -0.048 0.000 0.809 105 K CB 1.087 33.591 32.500 0.007 0.000 1.121 105 K HN 0.591 nan 8.250 nan 0.000 0.425 106 F N 5.825 125.736 119.950 -0.065 0.000 2.538 106 F HA 0.140 4.667 4.527 -0.000 0.000 0.371 106 F C 0.587 176.233 175.800 -0.257 0.000 1.087 106 F CA 0.173 57.917 58.000 -0.427 0.000 1.250 106 F CB 0.422 39.215 39.000 -0.345 0.000 1.110 106 F HN 0.551 nan 8.300 nan 0.000 0.570 107 I N 2.864 122.866 120.570 -0.947 0.000 2.900 107 I HA 0.125 4.295 4.170 -0.000 0.000 0.251 107 I C -0.247 175.382 176.117 -0.814 0.000 1.102 107 I CA 0.222 61.149 61.300 -0.621 0.000 1.457 107 I CB 0.008 37.778 38.000 -0.382 0.000 1.285 107 I HN 0.608 nan 8.210 nan 0.000 0.459 108 E N 0.953 120.443 120.200 -1.183 0.000 2.401 108 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 108 E C -2.876 173.387 176.600 -0.561 0.000 1.039 108 E CA -1.832 54.136 56.400 -0.720 0.000 0.814 108 E CB 1.779 31.299 29.700 -0.300 0.000 1.275 108 E HN -0.203 nan 8.360 nan 0.000 0.448 109 P HA 0.193 nan 4.420 nan 0.000 0.276 109 P C -0.569 176.736 177.300 0.008 0.000 1.261 109 P CA -0.622 62.549 63.100 0.118 0.000 0.800 109 P CB 0.612 32.428 31.700 0.194 0.000 1.066 110 L N -0.568 120.676 121.223 0.036 0.000 2.375 110 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 110 L C 0.356 177.236 176.870 0.017 0.000 1.058 110 L CA -0.893 53.955 54.840 0.013 0.000 0.803 110 L CB -0.497 41.575 42.059 0.022 0.000 1.212 110 L HN 0.070 nan 8.230 nan 0.000 0.451 111 V N 0.000 119.917 119.914 0.006 0.000 2.409 111 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 111 V CA 0.000 62.304 62.300 0.006 0.000 1.235 111 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556