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 1e50_1_Q DATA FIRST_RESID 62 DATA SEQUENCE LVRTDSPNFL CSVLPTHWRC NKTLPIAFKV VALGDVPDGT LVTVMAGNDE DATA SEQUENCE NYSAELRNAT AAMKNQVARF NDLRFVGRSG RGKSFTLTIT VFTNPPQVAT DATA SEQUENCE YHRAIKITVD 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.857 176.870 -0.021 0.000 1.165 62 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 62 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 63 V N 0.664 120.556 119.914 -0.036 0.000 3.147 63 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 63 V C -0.820 175.291 176.094 0.028 0.000 1.302 63 V CA -0.694 61.622 62.300 0.026 0.000 1.015 63 V CB 2.842 34.728 31.823 0.105 0.000 1.086 63 V HN 0.774 nan 8.190 nan 0.000 0.437 64 R N 1.620 122.176 120.500 0.093 0.000 2.389 64 R HA 0.500 4.840 4.340 -0.000 0.000 0.295 64 R C 0.266 176.681 176.300 0.191 0.000 1.075 64 R CA 0.197 56.361 56.100 0.107 0.000 1.005 64 R CB 1.207 31.562 30.300 0.091 0.000 0.987 64 R HN 0.978 nan 8.270 nan 0.000 0.452 65 T N 0.141 114.799 114.554 0.175 0.000 2.810 65 T HA 0.096 4.446 4.350 -0.000 0.000 0.277 65 T C 0.762 175.583 174.700 0.202 0.000 0.973 65 T CA -0.692 61.556 62.100 0.247 0.000 0.949 65 T CB 0.748 69.728 68.868 0.187 0.000 1.075 65 T HN 0.557 nan 8.240 nan 0.000 0.537 66 D N 0.306 120.815 120.400 0.182 0.000 2.309 66 D HA -0.009 4.631 4.640 -0.000 0.000 0.212 66 D C 0.816 177.195 176.300 0.131 0.000 0.968 66 D CA 0.745 54.830 54.000 0.141 0.000 0.882 66 D CB -0.086 40.789 40.800 0.125 0.000 0.918 66 D HN 0.508 nan 8.370 nan 0.000 0.503 67 S N 1.296 117.091 115.700 0.160 0.000 2.475 67 S HA 0.188 4.658 4.470 -0.000 0.000 0.281 67 S C -1.777 172.905 174.600 0.138 0.000 1.198 67 S CA -1.462 56.846 58.200 0.181 0.000 1.063 67 S CB 1.647 65.038 63.200 0.318 0.000 0.972 67 S HN -0.110 nan 8.310 nan 0.000 0.486 68 P HA 0.063 nan 4.420 nan 0.000 0.247 68 P C 0.220 177.490 177.300 -0.049 0.000 1.225 68 P CA 0.481 63.595 63.100 0.024 0.000 0.768 68 P CB -0.028 31.682 31.700 0.017 0.000 1.020 69 N N -1.046 117.590 118.700 -0.106 0.000 2.197 69 N HA 0.143 4.883 4.740 -0.000 0.000 0.201 69 N C -0.576 174.480 175.510 -0.757 0.000 1.148 69 N CA -0.057 52.742 53.050 -0.418 0.000 0.883 69 N CB 0.343 38.505 38.487 -0.541 0.000 1.012 69 N HN -0.100 nan 8.380 nan 0.000 0.507 70 F N 0.111 120.061 119.950 0.001 0.000 2.576 70 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 70 F C -0.506 175.279 175.800 -0.026 0.000 1.078 70 F CA -0.850 57.141 58.000 -0.015 0.000 0.921 70 F CB 1.664 40.657 39.000 -0.011 0.000 1.232 70 F HN -0.317 nan 8.300 nan 0.000 0.459 71 L N 2.609 123.914 121.223 0.136 0.000 2.381 71 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 71 L C -0.982 175.855 176.870 -0.056 0.000 0.997 71 L CA -0.832 54.022 54.840 0.023 0.000 0.818 71 L CB 2.096 44.147 42.059 -0.013 0.000 1.310 71 L HN 0.863 nan 8.230 nan 0.000 0.416 72 C N -0.250 118.954 119.300 -0.160 0.000 2.712 72 C HA 0.753 5.213 4.460 -0.000 0.000 0.308 72 C C 0.426 175.227 174.990 -0.315 0.000 1.201 72 C CA -0.955 57.871 59.018 -0.319 0.000 1.554 72 C CB 1.147 28.717 27.740 -0.282 0.000 2.117 72 C HN 0.872 nan 8.230 nan 0.000 0.480 73 S N 2.176 117.646 115.700 -0.383 0.000 2.549 73 S HA 0.449 4.919 4.470 -0.000 0.000 0.283 73 S C 0.086 174.673 174.600 -0.022 0.000 1.320 73 S CA -0.482 57.612 58.200 -0.177 0.000 1.058 73 S CB 0.276 63.375 63.200 -0.168 0.000 0.882 73 S HN 1.081 nan 8.310 nan 0.000 0.498 74 V N 3.803 123.716 119.914 -0.002 0.000 2.843 74 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 74 V C 0.532 176.673 176.094 0.079 0.000 1.065 74 V CA -0.283 62.059 62.300 0.069 0.000 1.116 74 V CB -0.071 31.808 31.823 0.093 0.000 0.968 74 V HN 0.781 nan 8.190 nan 0.000 0.487 75 L N 5.075 126.351 121.223 0.088 0.000 2.332 75 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 75 L C -2.059 174.778 176.870 -0.056 0.000 1.016 75 L CA -1.957 52.868 54.840 -0.024 0.000 0.809 75 L CB 1.909 43.925 42.059 -0.072 0.000 1.280 75 L HN 0.471 nan 8.230 nan 0.000 0.447 76 P HA -0.008 nan 4.420 nan 0.000 0.268 76 P C 0.579 177.885 177.300 0.010 0.000 1.204 76 P CA -0.151 62.906 63.100 -0.071 0.000 0.768 76 P CB 0.851 32.469 31.700 -0.137 0.000 0.842 77 T N 0.065 114.655 114.554 0.060 0.000 2.699 77 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 77 T C 0.688 175.458 174.700 0.116 0.000 1.036 77 T CA 1.413 63.553 62.100 0.066 0.000 1.147 77 T CB -0.647 68.258 68.868 0.063 0.000 0.862 77 T HN 0.635 nan 8.240 nan 0.000 0.446 78 H N -0.556 118.542 119.070 0.048 0.000 2.667 78 H HA 0.559 5.115 4.556 -0.000 0.000 0.353 78 H C -1.613 173.844 175.328 0.216 0.000 1.072 78 H CA -2.008 54.072 56.048 0.052 0.000 1.214 78 H CB 1.085 30.856 29.762 0.014 0.000 1.600 78 H HN 0.463 nan 8.280 nan 0.000 0.527 79 W N 5.664 126.732 121.300 -0.387 0.000 3.038 79 W HA 0.446 5.106 4.660 0.000 0.000 0.347 79 W C -0.872 175.415 176.519 -0.387 0.000 1.219 79 W CA -0.972 56.145 57.345 -0.379 0.000 1.142 79 W CB 2.035 31.345 29.460 -0.251 0.000 1.484 79 W HN 0.523 nan 8.180 nan 0.000 0.586 80 R N 2.064 122.088 120.500 -0.792 0.000 2.428 80 R HA 0.334 4.674 4.340 -0.000 0.000 0.294 80 R C -0.277 175.936 176.300 -0.145 0.000 1.000 80 R CA -0.300 55.506 56.100 -0.491 0.000 0.960 80 R CB 1.232 31.159 30.300 -0.621 0.000 1.076 80 R HN 0.533 nan 8.270 nan 0.000 0.475 81 C N 5.246 124.521 119.300 -0.040 0.000 2.592 81 C HA 0.033 4.493 4.460 -0.000 0.000 0.408 81 C C 0.939 175.972 174.990 0.072 0.000 1.436 81 C CA 0.640 59.703 59.018 0.074 0.000 1.595 81 C CB -1.590 26.185 27.740 0.059 0.000 2.487 81 C HN 1.120 nan 8.230 nan 0.000 0.610 82 N N 1.511 120.300 118.700 0.148 0.000 2.741 82 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 82 N C -0.401 175.183 175.510 0.122 0.000 1.112 82 N CA 1.592 54.717 53.050 0.124 0.000 0.750 82 N CB -0.932 37.596 38.487 0.068 0.000 1.119 82 N HN 0.948 nan 8.380 nan 0.000 0.561 83 K N 0.710 121.207 120.400 0.160 0.000 2.263 83 K HA 0.270 4.590 4.320 -0.000 0.000 0.272 83 K C -0.486 176.381 176.600 0.446 0.000 1.033 83 K CA -0.352 56.034 56.287 0.164 0.000 0.884 83 K CB 0.611 33.048 32.500 -0.105 0.000 1.107 83 K HN 0.139 nan 8.250 nan 0.000 0.460 84 T N 4.267 119.006 114.554 0.308 0.000 2.828 84 T HA -0.119 4.231 4.350 -0.000 0.000 0.282 84 T C 0.668 175.607 174.700 0.399 0.000 1.031 84 T CA 0.405 62.677 62.100 0.286 0.000 1.136 84 T CB 0.035 69.015 68.868 0.188 0.000 1.057 84 T HN 0.440 nan 8.240 nan 0.000 0.499 85 L N 5.412 126.713 121.223 0.131 0.000 2.473 85 L HA 0.138 4.478 4.340 -0.000 0.000 0.268 85 L C -1.011 175.715 176.870 -0.239 0.000 1.215 85 L CA -1.666 53.020 54.840 -0.257 0.000 0.823 85 L CB 0.172 42.111 42.059 -0.200 0.000 1.099 85 L HN 0.507 nan 8.230 nan 0.000 0.483 86 P HA -0.066 nan 4.420 nan 0.000 0.214 86 P C -0.095 177.133 177.300 -0.121 0.000 1.162 86 P CA 1.164 64.100 63.100 -0.273 0.000 0.879 86 P CB 0.139 31.601 31.700 -0.397 0.000 0.786 87 I N -5.034 115.454 120.570 -0.137 0.000 2.797 87 I HA 0.727 4.897 4.170 -0.000 0.000 0.307 87 I C -0.543 175.572 176.117 -0.004 0.000 1.033 87 I CA -1.980 59.291 61.300 -0.048 0.000 1.071 87 I CB 1.998 39.975 38.000 -0.038 0.000 1.255 87 I HN -0.264 nan 8.210 nan 0.000 0.445 88 A N 3.632 126.471 122.820 0.032 0.000 2.409 88 A HA 0.390 4.710 4.320 -0.000 0.000 0.267 88 A C -0.637 177.024 177.584 0.128 0.000 1.127 88 A CA -0.194 51.894 52.037 0.084 0.000 0.795 88 A CB -0.091 18.948 19.000 0.066 0.000 1.061 88 A HN 0.592 nan 8.150 nan 0.000 0.502 89 F N 2.813 122.779 119.950 0.028 0.000 2.504 89 F HA 0.367 4.894 4.527 -0.000 0.000 0.369 89 F C 0.464 176.369 175.800 0.176 0.000 1.082 89 F CA 0.625 58.638 58.000 0.022 0.000 1.216 89 F CB 0.498 39.428 39.000 -0.116 0.000 1.108 89 F HN 0.525 nan 8.300 nan 0.000 0.554 90 K N 4.536 124.606 120.400 -0.551 0.000 2.375 90 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 90 K C -1.632 174.631 176.600 -0.561 0.000 0.942 90 K CA -1.104 54.974 56.287 -0.349 0.000 0.806 90 K CB 2.700 35.086 32.500 -0.190 0.000 1.227 90 K HN 0.317 nan 8.250 nan 0.000 0.430 91 V N 2.689 122.458 119.914 -0.242 0.000 2.407 91 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 91 V C -0.629 175.443 176.094 -0.037 0.000 1.018 91 V CA -0.906 61.305 62.300 -0.149 0.000 0.842 91 V CB 1.720 33.544 31.823 0.001 0.000 0.996 91 V HN 0.458 nan 8.190 nan 0.000 0.426 92 V N 4.514 124.421 119.914 -0.012 0.000 2.370 92 V HA 0.653 4.773 4.120 -0.000 0.000 0.279 92 V C 0.617 176.762 176.094 0.086 0.000 1.029 92 V CA -0.510 61.798 62.300 0.014 0.000 0.870 92 V CB 1.526 33.331 31.823 -0.030 0.000 0.984 92 V HN 0.939 nan 8.190 nan 0.000 0.451 93 A N 4.815 127.680 122.820 0.074 0.000 2.309 93 A HA 0.601 4.921 4.320 -0.000 0.000 0.290 93 A C 0.686 178.174 177.584 -0.161 0.000 1.206 93 A CA -0.349 51.662 52.037 -0.043 0.000 0.850 93 A CB 0.527 19.560 19.000 0.055 0.000 1.118 93 A HN 0.708 nan 8.150 nan 0.000 0.523 94 L N 3.143 124.197 121.223 -0.282 0.000 2.044 94 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 94 L C 1.851 178.613 176.870 -0.179 0.000 1.075 94 L CA 1.938 56.661 54.840 -0.195 0.000 0.747 94 L CB -0.886 41.057 42.059 -0.195 0.000 0.903 94 L HN 0.758 nan 8.230 nan 0.000 0.435 95 G N 0.471 109.120 108.800 -0.251 0.000 2.353 95 G HA2 0.262 4.222 3.960 -0.000 0.000 0.284 95 G HA3 0.262 4.222 3.960 -0.000 0.000 0.284 95 G C -0.674 174.154 174.900 -0.120 0.000 1.172 95 G CA -0.512 44.487 45.100 -0.167 0.000 0.854 95 G HN 0.370 nan 8.290 nan 0.000 0.485 96 D N 1.239 121.598 120.400 -0.069 0.000 2.581 96 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 96 D C -0.084 176.205 176.300 -0.018 0.000 1.145 96 D CA 0.223 54.200 54.000 -0.038 0.000 0.866 96 D CB 1.019 41.804 40.800 -0.026 0.000 1.151 96 D HN -0.010 nan 8.370 nan 0.000 0.500 97 V N 3.577 123.492 119.914 0.002 0.000 2.604 97 V HA 0.301 4.421 4.120 -0.000 0.000 0.305 97 V C -2.062 174.048 176.094 0.027 0.000 1.043 97 V CA -1.785 60.537 62.300 0.036 0.000 0.888 97 V CB 1.742 33.617 31.823 0.088 0.000 0.995 97 V HN 0.501 nan 8.190 nan 0.000 0.429 98 P HA 0.109 nan 4.420 nan 0.000 0.266 98 P C -0.606 176.703 177.300 0.016 0.000 1.195 98 P CA -0.102 63.010 63.100 0.020 0.000 0.768 98 P CB 0.332 32.046 31.700 0.024 0.000 0.838 99 D N 1.355 121.758 120.400 0.005 0.000 2.399 99 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 99 D C 1.558 177.857 176.300 -0.001 0.000 1.133 99 D CA 1.193 55.191 54.000 -0.003 0.000 0.890 99 D CB 0.552 41.347 40.800 -0.008 0.000 1.201 99 D HN 0.665 nan 8.370 nan 0.000 0.432 100 G N 1.620 110.415 108.800 -0.009 0.000 2.199 100 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 100 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 100 G C 0.574 175.479 174.900 0.009 0.000 0.982 100 G CA 0.340 45.437 45.100 -0.005 0.000 0.632 100 G HN 0.566 nan 8.290 nan 0.000 0.529 101 T N 2.259 116.824 114.554 0.018 0.000 2.853 101 T HA 0.463 4.813 4.350 -0.000 0.000 0.298 101 T C 0.487 175.205 174.700 0.030 0.000 0.978 101 T CA -0.016 62.110 62.100 0.045 0.000 1.152 101 T CB 1.266 70.169 68.868 0.058 0.000 0.914 101 T HN 0.252 nan 8.240 nan 0.000 0.539 102 L N 4.673 125.945 121.223 0.082 0.000 2.380 102 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 102 L C -0.084 176.743 176.870 -0.072 0.000 1.138 102 L CA 0.276 55.148 54.840 0.054 0.000 0.832 102 L CB 0.977 43.167 42.059 0.218 0.000 1.124 102 L HN 0.392 nan 8.230 nan 0.000 0.454 103 V N 1.770 121.580 119.914 -0.173 0.000 2.588 103 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 103 V C -0.065 175.938 176.094 -0.152 0.000 1.042 103 V CA -0.640 61.519 62.300 -0.236 0.000 0.877 103 V CB 2.033 33.763 31.823 -0.156 0.000 0.996 103 V HN 0.893 nan 8.190 nan 0.000 0.425 104 T N 1.231 115.646 114.554 -0.232 0.000 2.901 104 T HA 0.874 5.224 4.350 -0.000 0.000 0.293 104 T C -0.955 173.711 174.700 -0.056 0.000 1.084 104 T CA -0.781 61.281 62.100 -0.063 0.000 1.008 104 T CB 2.035 70.776 68.868 -0.212 0.000 1.170 104 T HN 0.359 nan 8.240 nan 0.000 0.509 105 V N 1.780 121.638 119.914 -0.092 0.000 2.823 105 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 105 V C -0.439 175.519 176.094 -0.226 0.000 1.072 105 V CA -0.886 61.281 62.300 -0.221 0.000 0.937 105 V CB 1.810 33.348 31.823 -0.474 0.000 1.013 105 V HN 0.970 nan 8.190 nan 0.000 0.430 106 M N 2.729 122.211 119.600 -0.197 0.000 2.501 106 M HA 0.840 5.320 4.480 -0.000 0.000 0.293 106 M C -0.700 175.493 176.300 -0.179 0.000 1.192 106 M CA -0.481 54.711 55.300 -0.181 0.000 0.886 106 M CB 2.580 35.119 32.600 -0.102 0.000 1.710 106 M HN 0.755 nan 8.290 nan 0.000 0.457 107 A N 1.071 123.740 122.820 -0.251 0.000 2.413 107 A HA 1.067 5.387 4.320 -0.000 0.000 0.307 107 A C -0.525 176.838 177.584 -0.369 0.000 1.087 107 A CA -0.376 51.490 52.037 -0.285 0.000 0.750 107 A CB 1.956 20.695 19.000 -0.436 0.000 1.296 107 A HN 1.007 nan 8.150 nan 0.000 0.423 108 G N 0.109 108.844 108.800 -0.108 0.000 2.356 108 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 108 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 108 G C -1.225 173.902 174.900 0.379 0.000 1.423 108 G CA 0.126 45.292 45.100 0.110 0.000 0.806 108 G HN 1.776 nan 8.290 nan 0.000 0.527 109 N N -1.869 117.029 118.700 0.329 0.000 3.632 109 N HA 0.307 5.047 4.740 -0.000 0.000 0.361 109 N C 0.211 175.833 175.510 0.187 0.000 1.476 109 N CA 0.198 53.393 53.050 0.243 0.000 0.783 109 N CB 0.033 38.646 38.487 0.209 0.000 2.639 109 N HN 0.317 nan 8.380 nan 0.000 0.512 110 D N 0.110 120.588 120.400 0.131 0.000 2.088 110 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 110 D C 1.153 177.531 176.300 0.130 0.000 0.983 110 D CA 1.920 55.984 54.000 0.107 0.000 0.846 110 D CB -0.179 40.659 40.800 0.063 0.000 0.992 110 D HN 0.601 nan 8.370 nan 0.000 0.448 111 E N 0.453 120.717 120.200 0.107 0.000 1.995 111 E HA -0.131 4.219 4.350 -0.000 0.000 0.207 111 E C 0.715 177.397 176.600 0.135 0.000 1.016 111 E CA 0.609 57.071 56.400 0.104 0.000 0.865 111 E CB -0.285 29.456 29.700 0.069 0.000 0.797 111 E HN 0.093 nan 8.360 nan 0.000 0.491 112 N N 0.420 119.207 118.700 0.144 0.000 2.470 112 N HA -0.032 4.708 4.740 -0.000 0.000 0.268 112 N C 0.119 175.690 175.510 0.102 0.000 1.136 112 N CA 0.117 53.212 53.050 0.075 0.000 0.961 112 N CB 0.598 39.206 38.487 0.202 0.000 1.067 112 N HN 0.211 nan 8.380 nan 0.000 0.468 113 Y N 1.119 121.466 120.300 0.078 0.000 2.479 113 Y HA 0.353 4.903 4.550 0.000 0.000 0.283 113 Y C 0.908 176.805 175.900 -0.005 0.000 1.109 113 Y CA -0.329 57.802 58.100 0.051 0.000 1.239 113 Y CB 0.140 38.623 38.460 0.039 0.000 1.108 113 Y HN 0.353 nan 8.280 nan 0.000 0.548 114 S N 1.177 116.705 115.700 -0.286 0.000 2.359 114 S HA 0.691 5.161 4.470 -0.000 0.000 0.148 114 S C -0.225 174.188 174.600 -0.311 0.000 1.610 114 S CA -0.512 57.587 58.200 -0.168 0.000 1.274 114 S CB -0.898 62.328 63.200 0.043 0.000 1.380 114 S HN 0.658 nan 8.310 nan 0.000 0.380 115 A N 2.036 124.606 122.820 -0.418 0.000 2.587 115 A HA 0.168 4.488 4.320 -0.000 0.000 0.233 115 A C 0.433 177.835 177.584 -0.305 0.000 1.049 115 A CA 0.266 52.044 52.037 -0.431 0.000 0.754 115 A CB 0.021 18.461 19.000 -0.933 0.000 0.977 115 A HN 0.794 nan 8.150 nan 0.000 0.509 116 E N 0.961 121.047 120.200 -0.190 0.000 2.360 116 E HA 0.444 4.794 4.350 -0.000 0.000 0.269 116 E C -0.874 175.624 176.600 -0.170 0.000 1.022 116 E CA -0.027 56.288 56.400 -0.143 0.000 0.887 116 E CB 0.282 29.934 29.700 -0.080 0.000 0.990 116 E HN 0.545 nan 8.360 nan 0.000 0.426 117 L N 3.037 124.143 121.223 -0.196 0.000 2.350 117 L HA 0.596 4.936 4.340 -0.000 0.000 0.260 117 L C -0.477 176.287 176.870 -0.178 0.000 1.015 117 L CA -1.234 53.442 54.840 -0.274 0.000 0.821 117 L CB 1.981 43.786 42.059 -0.424 0.000 1.370 117 L HN 0.405 nan 8.230 nan 0.000 0.416 118 R N 1.381 121.776 120.500 -0.175 0.000 2.534 118 R HA 0.428 4.768 4.340 -0.000 0.000 0.301 118 R C -0.690 175.564 176.300 -0.077 0.000 0.961 118 R CA -0.438 55.610 56.100 -0.088 0.000 0.871 118 R CB 0.680 30.957 30.300 -0.040 0.000 1.170 118 R HN 0.629 nan 8.270 nan 0.000 0.446 119 N N 2.511 121.199 118.700 -0.020 0.000 2.714 119 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 119 N C -0.650 174.922 175.510 0.103 0.000 1.024 119 N CA 1.148 54.224 53.050 0.043 0.000 0.726 119 N CB -1.088 37.436 38.487 0.063 0.000 0.908 119 N HN 0.678 nan 8.380 nan 0.000 0.542 120 A N -1.116 121.732 122.820 0.046 0.000 2.379 120 A HA 0.233 4.553 4.320 -0.000 0.000 0.236 120 A C 0.652 178.427 177.584 0.317 0.000 1.272 120 A CA 0.391 52.458 52.037 0.049 0.000 0.886 120 A CB 0.483 19.389 19.000 -0.158 0.000 0.962 120 A HN 0.219 nan 8.150 nan 0.000 0.504 121 T N 0.892 115.599 114.554 0.255 0.000 2.807 121 T HA 0.675 5.025 4.350 -0.000 0.000 0.279 121 T C -0.365 174.283 174.700 -0.086 0.000 0.993 121 T CA 0.136 62.307 62.100 0.119 0.000 0.970 121 T CB 1.523 70.422 68.868 0.052 0.000 0.950 121 T HN 0.561 nan 8.240 nan 0.000 0.441 122 A N 2.018 124.629 122.820 -0.349 0.000 2.539 122 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 122 A C -0.824 176.556 177.584 -0.340 0.000 1.073 122 A CA -0.951 50.749 52.037 -0.561 0.000 0.700 122 A CB 1.389 19.557 19.000 -1.387 0.000 1.296 122 A HN 1.027 nan 8.150 nan 0.000 0.405 123 A N 1.578 124.254 122.820 -0.241 0.000 2.305 123 A HA 0.680 5.000 4.320 -0.000 0.000 0.322 123 A C -0.043 177.454 177.584 -0.144 0.000 1.187 123 A CA -0.372 51.580 52.037 -0.141 0.000 0.825 123 A CB 0.467 19.416 19.000 -0.085 0.000 1.164 123 A HN 1.044 nan 8.150 nan 0.000 0.498 124 M N 2.351 121.894 119.600 -0.096 0.000 2.211 124 M HA 0.365 4.845 4.480 -0.000 0.000 0.356 124 M C -0.194 176.077 176.300 -0.048 0.000 1.216 124 M CA 0.361 55.618 55.300 -0.071 0.000 1.134 124 M CB 0.437 33.023 32.600 -0.024 0.000 1.564 124 M HN 0.679 nan 8.290 nan 0.000 0.463 125 K N 3.917 124.288 120.400 -0.049 0.000 2.565 125 K HA 0.275 4.595 4.320 -0.000 0.000 0.249 125 K C -0.904 175.677 176.600 -0.031 0.000 0.958 125 K CA -0.481 55.784 56.287 -0.037 0.000 0.806 125 K CB 0.905 33.380 32.500 -0.042 0.000 1.194 125 K HN 0.879 nan 8.250 nan 0.000 0.434 126 N N 4.182 122.869 118.700 -0.023 0.000 2.776 126 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 126 N C -0.773 174.724 175.510 -0.022 0.000 1.111 126 N CA 1.319 54.356 53.050 -0.022 0.000 0.711 126 N CB -0.752 37.721 38.487 -0.024 0.000 1.065 126 N HN 0.888 nan 8.380 nan 0.000 0.556 127 Q N -4.358 115.432 119.800 -0.016 0.000 2.385 127 Q HA -0.184 4.156 4.340 -0.000 0.000 0.215 127 Q C -0.538 175.457 176.000 -0.008 0.000 0.671 127 Q CA 1.222 57.019 55.803 -0.010 0.000 1.335 127 Q CB -1.890 26.834 28.738 -0.023 0.000 1.425 127 Q HN 0.422 nan 8.270 nan 0.000 0.781 128 V N 0.504 120.403 119.914 -0.024 0.000 2.443 128 V HA 0.748 4.868 4.120 -0.000 0.000 0.293 128 V C -0.083 175.969 176.094 -0.070 0.000 1.021 128 V CA -0.165 62.110 62.300 -0.042 0.000 0.848 128 V CB 1.859 33.653 31.823 -0.048 0.000 0.998 128 V HN 0.249 nan 8.190 nan 0.000 0.424 129 A N 6.323 129.088 122.820 -0.092 0.000 2.322 129 A HA 0.691 5.011 4.320 -0.000 0.000 0.327 129 A C 0.233 177.677 177.584 -0.234 0.000 1.394 129 A CA -0.664 51.260 52.037 -0.189 0.000 0.921 129 A CB 0.222 19.095 19.000 -0.211 0.000 1.153 129 A HN 0.896 nan 8.150 nan 0.000 0.523 130 R N 1.636 122.009 120.500 -0.212 0.000 2.346 130 R HA 0.617 4.957 4.340 -0.000 0.000 0.311 130 R C -1.747 174.459 176.300 -0.156 0.000 0.983 130 R CA -0.445 55.592 56.100 -0.106 0.000 0.880 130 R CB 0.760 31.031 30.300 -0.049 0.000 1.100 130 R HN 0.309 nan 8.270 nan 0.000 0.453 131 F N 1.971 121.928 119.950 0.012 0.000 2.424 131 F HA 0.155 4.682 4.527 -0.000 0.000 0.356 131 F C 0.784 176.605 175.800 0.034 0.000 1.110 131 F CA -0.912 57.114 58.000 0.044 0.000 1.161 131 F CB 1.000 40.070 39.000 0.117 0.000 1.115 131 F HN 0.620 nan 8.300 nan 0.000 0.507 132 N N 3.462 122.243 118.700 0.135 0.000 2.498 132 N HA 0.082 4.822 4.740 -0.000 0.000 0.277 132 N C -0.976 174.598 175.510 0.107 0.000 1.208 132 N CA 0.289 53.394 53.050 0.091 0.000 1.029 132 N CB -0.351 38.161 38.487 0.042 0.000 1.403 132 N HN 0.587 nan 8.380 nan 0.000 0.500 133 D N 1.440 121.911 120.400 0.120 0.000 4.465 133 D HA -0.218 4.422 4.640 -0.000 0.000 0.244 133 D C -1.492 174.860 176.300 0.087 0.000 1.062 133 D CA 0.246 54.305 54.000 0.099 0.000 1.227 133 D CB -0.684 40.162 40.800 0.078 0.000 0.829 133 D HN 0.429 nan 8.370 nan 0.000 0.402 134 L N 3.636 124.900 121.223 0.069 0.000 2.292 134 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 134 L C -0.037 176.806 176.870 -0.046 0.000 1.065 134 L CA 0.085 54.889 54.840 -0.060 0.000 0.806 134 L CB 1.069 43.001 42.059 -0.212 0.000 1.175 134 L HN 0.404 nan 8.230 nan 0.000 0.431 135 R N 3.923 124.356 120.500 -0.112 0.000 2.686 135 R HA 0.496 4.836 4.340 -0.000 0.000 0.286 135 R C -1.535 174.701 176.300 -0.106 0.000 0.969 135 R CA -0.596 55.530 56.100 0.043 0.000 0.898 135 R CB 1.624 31.977 30.300 0.089 0.000 1.183 135 R HN 0.446 nan 8.270 nan 0.000 0.456 136 F N 2.591 122.568 119.950 0.044 0.000 2.313 136 F HA 0.185 4.712 4.527 -0.000 0.000 0.369 136 F C 1.243 177.079 175.800 0.060 0.000 1.109 136 F CA -0.646 57.379 58.000 0.042 0.000 1.132 136 F CB 0.993 40.075 39.000 0.136 0.000 1.291 136 F HN 0.272 nan 8.300 nan 0.000 0.496 137 V N 2.386 122.364 119.914 0.107 0.000 2.283 137 V HA -0.048 4.072 4.120 -0.000 0.000 0.243 137 V C 1.820 177.976 176.094 0.104 0.000 1.039 137 V CA 1.323 63.670 62.300 0.079 0.000 1.016 137 V CB -1.026 30.804 31.823 0.011 0.000 0.650 137 V HN 0.793 nan 8.190 nan 0.000 0.449 138 G N 0.073 108.920 108.800 0.078 0.000 2.699 138 G HA2 0.370 4.330 3.960 -0.000 0.000 0.246 138 G HA3 0.370 4.330 3.960 -0.000 0.000 0.246 138 G C -0.215 174.876 174.900 0.318 0.000 1.219 138 G CA -0.276 44.889 45.100 0.108 0.000 0.866 138 G HN 0.424 nan 8.290 nan 0.000 0.572 139 R N -1.042 119.678 120.500 0.367 0.000 2.807 139 R HA 0.388 4.728 4.340 -0.000 0.000 0.276 139 R C 1.092 177.573 176.300 0.302 0.000 0.979 139 R CA -0.240 56.069 56.100 0.348 0.000 0.928 139 R CB 1.900 32.283 30.300 0.139 0.000 1.191 139 R HN 0.584 nan 8.270 nan 0.000 0.471 140 S N 0.201 115.728 115.700 -0.288 0.000 2.527 140 S HA 0.108 4.578 4.470 -0.000 0.000 0.222 140 S C 1.277 175.757 174.600 -0.198 0.000 0.985 140 S CA 0.215 58.058 58.200 -0.595 0.000 0.921 140 S CB -0.150 62.421 63.200 -1.049 0.000 0.772 140 S HN 0.990 nan 8.310 nan 0.000 0.529 141 G N 3.537 112.275 108.800 -0.103 0.000 2.614 141 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.303 141 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.303 141 G C 0.802 175.652 174.900 -0.083 0.000 1.270 141 G CA 0.487 45.554 45.100 -0.056 0.000 0.988 141 G HN 0.448 nan 8.290 nan 0.000 0.551 142 R N 1.591 122.057 120.500 -0.058 0.000 2.193 142 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 142 R C 1.819 178.077 176.300 -0.070 0.000 1.055 142 R CA 1.045 57.107 56.100 -0.063 0.000 0.995 142 R CB -1.346 28.930 30.300 -0.040 0.000 0.893 142 R HN 0.900 nan 8.270 nan 0.000 0.459 143 G N 1.453 110.215 108.800 -0.062 0.000 2.716 143 G HA2 0.274 4.234 3.960 -0.000 0.000 0.251 143 G HA3 0.274 4.234 3.960 -0.000 0.000 0.251 143 G C -0.049 174.794 174.900 -0.095 0.000 1.224 143 G CA 0.054 45.121 45.100 -0.054 0.000 0.891 143 G HN 0.417 nan 8.290 nan 0.000 0.561 144 K N -0.084 120.276 120.400 -0.066 0.000 2.336 144 K HA 0.470 4.790 4.320 -0.000 0.000 0.262 144 K C 1.256 177.776 176.600 -0.134 0.000 0.992 144 K CA 0.319 56.559 56.287 -0.078 0.000 0.927 144 K CB -0.291 32.190 32.500 -0.033 0.000 0.956 144 K HN 1.619 nan 8.250 nan 0.000 0.495 145 S N -0.132 115.483 115.700 -0.141 0.000 2.563 145 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 145 S C 0.095 174.638 174.600 -0.095 0.000 1.364 145 S CA -0.528 57.549 58.200 -0.204 0.000 1.010 145 S CB -0.144 62.991 63.200 -0.108 0.000 0.877 145 S HN 0.409 nan 8.310 nan 0.000 0.549 146 F N 0.433 120.396 119.950 0.023 0.000 2.444 146 F HA 0.333 4.860 4.527 -0.000 0.000 0.331 146 F C 1.380 177.216 175.800 0.061 0.000 1.167 146 F CA -0.562 57.471 58.000 0.054 0.000 1.262 146 F CB 0.220 39.272 39.000 0.088 0.000 1.196 146 F HN 0.486 nan 8.300 nan 0.000 0.583 147 T N 4.156 118.887 114.554 0.296 0.000 2.756 147 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 147 T C -0.257 174.504 174.700 0.102 0.000 0.985 147 T CA -0.533 61.663 62.100 0.160 0.000 0.955 147 T CB 0.477 69.451 68.868 0.176 0.000 0.930 147 T HN 0.137 nan 8.240 nan 0.000 0.451 148 L N 3.366 124.648 121.223 0.098 0.000 2.439 148 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 148 L C 0.921 177.786 176.870 -0.008 0.000 1.179 148 L CA 0.584 55.452 54.840 0.046 0.000 0.828 148 L CB 0.700 42.806 42.059 0.077 0.000 1.106 148 L HN 0.599 nan 8.230 nan 0.000 0.467 149 T N 4.241 118.767 114.554 -0.048 0.000 3.068 149 T HA 0.470 4.820 4.350 -0.000 0.000 0.364 149 T C -0.004 174.642 174.700 -0.091 0.000 1.161 149 T CA -0.299 61.767 62.100 -0.057 0.000 1.155 149 T CB -0.130 68.712 68.868 -0.043 0.000 1.060 149 T HN 0.247 nan 8.240 nan 0.000 0.513 150 I N 3.049 123.563 120.570 -0.093 0.000 2.363 150 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 150 I C 0.420 176.392 176.117 -0.243 0.000 1.075 150 I CA -0.028 61.185 61.300 -0.145 0.000 1.333 150 I CB 0.397 38.309 38.000 -0.147 0.000 1.415 150 I HN 0.362 nan 8.210 nan 0.000 0.502 151 T N 6.174 120.556 114.554 -0.288 0.000 2.874 151 T HA 0.255 4.605 4.350 -0.000 0.000 0.321 151 T C 0.106 174.503 174.700 -0.505 0.000 1.075 151 T CA -0.415 61.475 62.100 -0.350 0.000 0.966 151 T CB 0.954 69.628 68.868 -0.323 0.000 1.001 151 T HN 0.202 nan 8.240 nan 0.000 0.476 152 V N 5.278 124.963 119.914 -0.383 0.000 2.352 152 V HA 0.173 4.293 4.120 -0.000 0.000 0.253 152 V C 0.142 176.231 176.094 -0.008 0.000 1.083 152 V CA -0.635 61.509 62.300 -0.260 0.000 0.993 152 V CB -0.997 30.664 31.823 -0.270 0.000 1.111 152 V HN 0.717 nan 8.190 nan 0.000 0.490 153 F N 4.151 124.088 119.950 -0.021 0.000 2.563 153 F HA 0.117 4.644 4.527 -0.000 0.000 0.323 153 F C 1.314 177.123 175.800 0.014 0.000 1.297 153 F CA 0.276 58.275 58.000 -0.002 0.000 1.026 153 F CB -1.276 37.720 39.000 -0.006 0.000 1.410 153 F HN 0.434 nan 8.300 nan 0.000 0.656 154 T N 1.223 115.911 114.554 0.222 0.000 2.864 154 T HA 0.428 4.778 4.350 -0.000 0.000 0.276 154 T C -0.028 174.733 174.700 0.101 0.000 1.006 154 T CA -0.963 61.222 62.100 0.141 0.000 0.970 154 T CB 0.949 69.898 68.868 0.136 0.000 1.420 154 T HN 0.341 nan 8.240 nan 0.000 0.601 155 N N 1.358 120.100 118.700 0.071 0.000 2.682 155 N HA 0.425 5.165 4.740 -0.000 0.000 0.252 155 N C -2.556 172.980 175.510 0.044 0.000 1.081 155 N CA -1.294 51.783 53.050 0.045 0.000 0.844 155 N CB 0.308 38.811 38.487 0.027 0.000 1.167 155 N HN 0.385 nan 8.380 nan 0.000 0.523 156 P HA 0.441 nan 4.420 nan 0.000 0.277 156 P C -2.778 174.575 177.300 0.089 0.000 1.276 156 P CA -1.107 62.026 63.100 0.055 0.000 0.788 156 P CB 0.173 31.902 31.700 0.048 0.000 1.114 157 P HA 0.160 nan 4.420 nan 0.000 0.275 157 P C -0.748 176.632 177.300 0.134 0.000 1.228 157 P CA 0.006 63.205 63.100 0.165 0.000 0.786 157 P CB 0.891 32.725 31.700 0.224 0.000 0.927 158 Q N 0.569 120.444 119.800 0.126 0.000 2.309 158 Q HA 0.565 4.905 4.340 -0.000 0.000 0.264 158 Q C -0.915 175.083 176.000 -0.004 0.000 1.008 158 Q CA -1.025 54.850 55.803 0.120 0.000 0.853 158 Q CB 2.239 31.137 28.738 0.267 0.000 1.314 158 Q HN 0.226 nan 8.270 nan 0.000 0.448 159 V N 1.018 120.945 119.914 0.021 0.000 2.656 159 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 159 V C -1.003 175.084 176.094 -0.012 0.000 1.051 159 V CA -0.755 61.520 62.300 -0.041 0.000 0.893 159 V CB 1.828 33.655 31.823 0.007 0.000 0.999 159 V HN 0.824 nan 8.190 nan 0.000 0.426 160 A N 2.791 125.565 122.820 -0.076 0.000 2.332 160 A HA 0.783 5.103 4.320 -0.000 0.000 0.300 160 A C -0.180 177.406 177.584 0.003 0.000 1.153 160 A CA -0.435 51.606 52.037 0.008 0.000 0.764 160 A CB 1.300 20.304 19.000 0.006 0.000 1.174 160 A HN 0.688 nan 8.150 nan 0.000 0.467 161 T N 1.474 116.037 114.554 0.015 0.000 2.928 161 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 161 T C -1.292 173.410 174.700 0.004 0.000 1.008 161 T CA 0.308 62.366 62.100 -0.071 0.000 1.057 161 T CB 0.554 69.296 68.868 -0.209 0.000 1.018 161 T HN 0.482 nan 8.240 nan 0.000 0.493 162 Y N 3.401 123.566 120.300 -0.225 0.000 2.541 162 Y HA 0.254 4.804 4.550 -0.000 0.000 0.350 162 Y C 0.010 175.838 175.900 -0.120 0.000 1.075 162 Y CA -0.972 57.064 58.100 -0.108 0.000 1.302 162 Y CB -0.013 38.450 38.460 0.005 0.000 1.094 162 Y HN 0.707 nan 8.280 nan 0.000 0.579 163 H N 3.735 122.735 119.070 -0.118 0.000 2.757 163 H HA 0.279 4.835 4.556 -0.000 0.000 0.370 163 H C 0.384 175.593 175.328 -0.199 0.000 1.172 163 H CA 0.404 56.391 56.048 -0.102 0.000 1.426 163 H CB 0.672 30.392 29.762 -0.070 0.000 1.438 163 H HN 0.599 nan 8.280 nan 0.000 0.612 164 R N 0.014 120.539 120.500 0.042 0.000 3.322 164 R HA -0.203 4.137 4.340 -0.000 0.000 0.253 164 R C 0.692 176.950 176.300 -0.070 0.000 0.987 164 R CA 0.461 56.545 56.100 -0.027 0.000 0.666 164 R CB -1.729 28.541 30.300 -0.051 0.000 1.072 164 R HN 0.706 nan 8.270 nan 0.000 0.447 165 A N 0.245 123.063 122.820 -0.003 0.000 1.984 165 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 165 A C 0.982 178.605 177.584 0.065 0.000 1.173 165 A CA 1.089 53.186 52.037 0.099 0.000 0.673 165 A CB 0.606 19.803 19.000 0.328 0.000 0.830 165 A HN 0.434 nan 8.150 nan 0.000 0.453 166 I N -0.847 119.724 120.570 0.002 0.000 2.739 166 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 166 I C -1.917 174.097 176.117 -0.172 0.000 1.558 166 I CA -0.620 60.626 61.300 -0.090 0.000 1.050 166 I CB 1.666 39.526 38.000 -0.233 0.000 1.432 166 I HN -0.014 nan 8.210 nan 0.000 0.432 167 K N 7.644 127.968 120.400 -0.126 0.000 2.185 167 K HA 0.636 4.956 4.320 -0.000 0.000 0.269 167 K C -1.075 175.498 176.600 -0.045 0.000 0.987 167 K CA -0.736 55.442 56.287 -0.182 0.000 0.865 167 K CB 1.775 34.198 32.500 -0.130 0.000 1.090 167 K HN 0.330 nan 8.250 nan 0.000 0.450 168 I N 2.759 123.215 120.570 -0.189 0.000 2.465 168 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 168 I C 0.384 176.519 176.117 0.031 0.000 1.014 168 I CA -0.508 60.780 61.300 -0.019 0.000 1.093 168 I CB 1.448 39.505 38.000 0.095 0.000 1.267 168 I HN 0.734 nan 8.210 nan 0.000 0.431 169 T N 1.380 115.982 114.554 0.080 0.000 2.887 169 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 169 T C 0.961 175.667 174.700 0.010 0.000 1.087 169 T CA -0.630 61.511 62.100 0.070 0.000 1.009 169 T CB 1.905 70.863 68.868 0.150 0.000 1.203 169 T HN 0.111 nan 8.240 nan 0.000 0.518 170 V N 0.468 120.386 119.914 0.006 0.000 2.490 170 V HA 0.002 4.122 4.120 -0.000 0.000 0.250 170 V C 0.872 176.931 176.094 -0.058 0.000 1.061 170 V CA 1.656 63.946 62.300 -0.017 0.000 1.064 170 V CB -0.766 31.052 31.823 -0.009 0.000 0.670 170 V HN 0.809 nan 8.190 nan 0.000 0.461 171 D N 0.000 120.366 120.400 -0.057 0.000 6.856 171 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 171 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 171 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683