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 1tlk_1_A DATA FIRST_RESID 33 DATA SEQUENCE VAEEKPHVKP YFTKTILDMD VVEGSAARFD CKVEGYPDPE VMWFKDDNPV DATA SEQUENCE KESRHFQIDY DEEGNCSLTI SEVCGDDDAK YTCKAVNSLG EATCTAELLV DATA SEQUENCE ETM 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.093 176.094 -0.001 0.000 1.182 33 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 33 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 34 A N 4.040 126.860 122.820 -0.000 0.000 2.429 34 A HA 0.800 5.118 4.320 -0.003 0.000 0.289 34 A C -0.811 176.772 177.584 -0.002 0.000 1.043 34 A CA -0.505 51.531 52.037 -0.001 0.000 0.722 34 A CB 1.571 20.572 19.000 0.002 0.000 1.243 34 A HN 0.688 nan 8.150 nan 0.000 0.415 35 E N 1.303 121.498 120.200 -0.008 0.000 2.249 35 E HA 0.365 4.713 4.350 -0.003 0.000 0.280 35 E C -0.262 176.326 176.600 -0.020 0.000 1.016 35 E CA -0.224 56.168 56.400 -0.013 0.000 0.830 35 E CB 1.131 30.820 29.700 -0.018 0.000 1.081 35 E HN 0.739 nan 8.360 nan 0.000 0.395 36 E N 3.658 123.848 120.200 -0.017 0.000 2.207 36 E HA 0.275 4.623 4.350 -0.003 0.000 0.270 36 E C -0.870 175.679 176.600 -0.086 0.000 0.927 36 E CA -0.834 55.550 56.400 -0.026 0.000 0.799 36 E CB 1.223 30.955 29.700 0.054 0.000 1.172 36 E HN 0.149 nan 8.360 nan 0.000 0.404 37 K N 2.849 123.093 120.400 -0.260 0.000 2.455 37 K HA 0.097 4.415 4.320 -0.003 0.000 0.269 37 K C -2.054 174.450 176.600 -0.160 0.000 0.972 37 K CA -0.849 55.206 56.287 -0.386 0.000 0.938 37 K CB 0.110 32.063 32.500 -0.910 0.000 0.931 37 K HN 0.476 nan 8.250 nan 0.000 0.507 38 P HA 0.080 nan 4.420 nan 0.000 0.276 38 P C -1.035 176.498 177.300 0.387 0.000 1.252 38 P CA -0.127 63.052 63.100 0.131 0.000 0.802 38 P CB 0.519 32.267 31.700 0.079 0.000 1.035 39 H N -0.476 118.708 119.070 0.190 0.000 2.668 39 H HA 0.441 4.994 4.556 -0.004 0.000 0.303 39 H C -0.488 174.929 175.328 0.147 0.000 1.074 39 H CA -0.755 55.421 56.048 0.213 0.000 1.406 39 H CB 0.751 30.587 29.762 0.124 0.000 1.442 39 H HN 0.066 nan 8.280 nan 0.000 0.482 40 V N 4.257 124.318 119.914 0.244 0.000 2.969 40 V HA 0.074 4.192 4.120 -0.003 0.000 0.304 40 V C -0.524 175.651 176.094 0.136 0.000 1.192 40 V CA -1.209 61.200 62.300 0.182 0.000 0.962 40 V CB 2.441 34.400 31.823 0.226 0.000 1.045 40 V HN 0.759 nan 8.190 nan 0.000 0.428 41 K N 3.899 124.369 120.400 0.116 0.000 2.219 41 K HA 0.483 4.801 4.320 -0.003 0.000 0.258 41 K C -2.671 174.002 176.600 0.122 0.000 1.008 41 K CA -1.351 54.985 56.287 0.082 0.000 0.928 41 K CB 0.036 32.571 32.500 0.058 0.000 0.983 41 K HN 0.313 nan 8.250 nan 0.000 0.484 42 P HA -0.013 nan 4.420 nan 0.000 0.269 42 P C -1.398 175.928 177.300 0.045 0.000 1.209 42 P CA 0.140 63.213 63.100 -0.045 0.000 0.776 42 P CB 0.016 31.630 31.700 -0.143 0.000 0.876 43 Y N -0.837 119.343 120.300 -0.201 0.000 2.521 43 Y HA 0.636 5.183 4.550 -0.004 0.000 0.332 43 Y C -1.817 173.920 175.900 -0.271 0.000 1.121 43 Y CA -1.606 56.400 58.100 -0.156 0.000 1.037 43 Y CB 0.499 38.941 38.460 -0.030 0.000 1.330 43 Y HN 0.048 nan 8.280 nan 0.000 0.452 44 F N 2.207 122.226 119.950 0.114 0.000 2.405 44 F HA 0.412 4.937 4.527 -0.004 0.000 0.355 44 F C 1.260 177.136 175.800 0.126 0.000 1.121 44 F CA -0.211 57.818 58.000 0.048 0.000 1.112 44 F CB 2.109 41.128 39.000 0.033 0.000 1.126 44 F HN 0.814 nan 8.300 nan 0.000 0.481 45 T N 1.678 116.369 114.554 0.229 0.000 3.014 45 T HA -0.020 4.328 4.350 -0.003 0.000 0.263 45 T C 0.418 175.232 174.700 0.190 0.000 1.078 45 T CA 0.799 63.026 62.100 0.212 0.000 1.135 45 T CB -0.059 68.888 68.868 0.132 0.000 0.895 45 T HN 0.382 nan 8.240 nan 0.000 0.480 46 K N 1.665 122.195 120.400 0.217 0.000 2.501 46 K HA 0.424 4.742 4.320 -0.003 0.000 0.252 46 K C -1.116 175.594 176.600 0.183 0.000 0.934 46 K CA -0.610 55.781 56.287 0.174 0.000 0.797 46 K CB 1.932 34.517 32.500 0.142 0.000 1.270 46 K HN 0.105 nan 8.250 nan 0.000 0.431 47 T N 0.538 115.137 114.554 0.075 0.000 2.926 47 T HA 0.494 4.842 4.350 -0.003 0.000 0.289 47 T C 0.539 175.241 174.700 0.004 0.000 1.054 47 T CA -1.069 60.992 62.100 -0.066 0.000 1.015 47 T CB 0.791 69.574 68.868 -0.142 0.000 1.167 47 T HN 0.621 nan 8.240 nan 0.000 0.526 48 I N 0.280 120.835 120.570 -0.025 0.000 2.529 48 I HA 0.515 4.683 4.170 -0.003 0.000 0.284 48 I C -1.176 175.014 176.117 0.123 0.000 1.082 48 I CA -0.898 60.485 61.300 0.138 0.000 1.406 48 I CB 0.266 38.395 38.000 0.215 0.000 1.405 48 I HN 0.281 nan 8.210 nan 0.000 0.548 49 L N 5.138 126.473 121.223 0.185 0.000 2.344 49 L HA 0.468 4.806 4.340 -0.003 0.000 0.272 49 L C -0.047 176.952 176.870 0.215 0.000 1.035 49 L CA -0.390 54.537 54.840 0.144 0.000 0.807 49 L CB 0.921 43.034 42.059 0.090 0.000 1.237 49 L HN 0.601 nan 8.230 nan 0.000 0.442 50 D N 2.268 122.761 120.400 0.156 0.000 2.424 50 D HA 0.348 4.986 4.640 -0.003 0.000 0.244 50 D C 0.005 176.376 176.300 0.118 0.000 1.134 50 D CA 0.522 54.626 54.000 0.173 0.000 0.881 50 D CB 0.987 41.857 40.800 0.117 0.000 1.191 50 D HN 0.285 nan 8.370 nan 0.000 0.445 51 M N 1.243 120.918 119.600 0.125 0.000 2.501 51 M HA 0.246 4.724 4.480 -0.003 0.000 0.293 51 M C -1.297 175.027 176.300 0.039 0.000 1.192 51 M CA -0.855 54.456 55.300 0.018 0.000 0.886 51 M CB 2.366 34.883 32.600 -0.139 0.000 1.710 51 M HN 0.079 nan 8.290 nan 0.000 0.457 52 D N 1.166 121.570 120.400 0.007 0.000 2.350 52 D HA 0.732 5.370 4.640 -0.003 0.000 0.245 52 D C -1.216 175.077 176.300 -0.011 0.000 1.036 52 D CA -0.182 53.829 54.000 0.018 0.000 0.848 52 D CB 2.510 43.321 40.800 0.018 0.000 1.307 52 D HN 0.149 nan 8.370 nan 0.000 0.469 53 V N 1.452 121.367 119.914 0.001 0.000 3.012 53 V HA 0.298 4.416 4.120 -0.003 0.000 0.307 53 V C -0.419 175.675 176.094 0.000 0.000 1.166 53 V CA -0.901 61.389 62.300 -0.017 0.000 0.974 53 V CB 2.477 34.274 31.823 -0.044 0.000 1.040 53 V HN 0.314 nan 8.190 nan 0.000 0.428 54 V N 2.794 122.703 119.914 -0.008 0.000 2.614 54 V HA 0.180 4.298 4.120 -0.003 0.000 0.291 54 V C 0.661 176.757 176.094 0.003 0.000 1.049 54 V CA -0.169 62.131 62.300 -0.001 0.000 1.038 54 V CB 1.210 33.029 31.823 -0.006 0.000 0.980 54 V HN 0.895 nan 8.190 nan 0.000 0.481 55 E N 2.691 122.898 120.200 0.012 0.000 2.452 55 E HA 0.245 4.593 4.350 -0.003 0.000 0.261 55 E C 1.200 177.804 176.600 0.007 0.000 0.987 55 E CA 1.044 57.454 56.400 0.017 0.000 0.926 55 E CB 0.500 30.212 29.700 0.019 0.000 0.934 55 E HN 1.009 nan 8.360 nan 0.000 0.452 56 G N 2.599 111.405 108.800 0.009 0.000 2.358 56 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.224 56 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.224 56 G C 0.553 175.446 174.900 -0.013 0.000 1.073 56 G CA 0.283 45.383 45.100 0.000 0.000 0.635 56 G HN 0.636 nan 8.290 nan 0.000 0.509 57 S N 0.659 116.347 115.700 -0.019 0.000 2.641 57 S HA 0.745 5.213 4.470 -0.003 0.000 0.261 57 S C 0.585 175.150 174.600 -0.058 0.000 1.257 57 S CA 0.972 59.150 58.200 -0.037 0.000 0.983 57 S CB 1.101 64.278 63.200 -0.037 0.000 0.990 57 S HN 1.927 nan 8.310 nan 0.000 0.572 58 A N 0.450 123.223 122.820 -0.078 0.000 2.325 58 A HA 0.839 5.157 4.320 -0.003 0.000 0.333 58 A C -0.301 177.198 177.584 -0.141 0.000 1.155 58 A CA -0.373 51.595 52.037 -0.114 0.000 0.814 58 A CB 1.037 19.968 19.000 -0.115 0.000 1.206 58 A HN 1.388 nan 8.150 nan 0.000 0.482 59 A N 1.658 124.364 122.820 -0.191 0.000 2.414 59 A HA 0.806 5.124 4.320 -0.003 0.000 0.306 59 A C -0.309 177.070 177.584 -0.341 0.000 1.054 59 A CA -0.630 51.242 52.037 -0.275 0.000 0.724 59 A CB 1.204 20.018 19.000 -0.310 0.000 1.267 59 A HN 0.879 nan 8.150 nan 0.000 0.418 60 R N 1.660 121.922 120.500 -0.397 0.000 2.561 60 R HA 0.630 4.968 4.340 -0.003 0.000 0.297 60 R C -1.921 174.090 176.300 -0.482 0.000 0.969 60 R CA -0.459 55.432 56.100 -0.348 0.000 0.879 60 R CB 1.065 31.253 30.300 -0.187 0.000 1.178 60 R HN 0.601 nan 8.270 nan 0.000 0.445 61 F N 1.751 121.621 119.950 -0.134 0.000 2.420 61 F HA 0.334 4.860 4.527 -0.002 0.000 0.342 61 F C -0.025 175.815 175.800 0.067 0.000 1.113 61 F CA -0.345 57.645 58.000 -0.015 0.000 1.059 61 F CB 1.856 40.890 39.000 0.057 0.000 1.128 61 F HN 0.435 nan 8.300 nan 0.000 0.475 62 D N 1.811 122.392 120.400 0.302 0.000 2.649 62 D HA 0.659 5.297 4.640 -0.003 0.000 0.249 62 D C -1.198 175.265 176.300 0.271 0.000 1.112 62 D CA -0.068 54.083 54.000 0.251 0.000 0.850 62 D CB 1.366 42.250 40.800 0.140 0.000 1.399 62 D HN 0.678 nan 8.370 nan 0.000 0.503 63 C N 0.926 120.404 119.300 0.297 0.000 3.318 63 C HA 0.893 5.351 4.460 -0.003 0.000 0.329 63 C C -1.236 173.920 174.990 0.278 0.000 1.449 63 C CA -1.021 58.166 59.018 0.282 0.000 1.397 63 C CB 1.145 29.060 27.740 0.291 0.000 1.810 63 C HN 0.664 nan 8.230 nan 0.000 0.449 64 K N 0.636 121.214 120.400 0.296 0.000 2.588 64 K HA 0.683 5.001 4.320 -0.003 0.000 0.250 64 K C -1.851 174.800 176.600 0.085 0.000 0.972 64 K CA -0.285 56.112 56.287 0.184 0.000 0.821 64 K CB 1.934 34.514 32.500 0.134 0.000 1.249 64 K HN 0.761 nan 8.250 nan 0.000 0.442 65 V N 3.430 123.332 119.914 -0.020 0.000 2.513 65 V HA 0.480 4.598 4.120 -0.003 0.000 0.299 65 V C -0.282 175.638 176.094 -0.291 0.000 1.035 65 V CA -0.790 61.339 62.300 -0.286 0.000 0.889 65 V CB 1.662 33.312 31.823 -0.288 0.000 0.988 65 V HN 0.764 nan 8.190 nan 0.000 0.440 66 E N 1.730 121.595 120.200 -0.558 0.000 2.264 66 E HA 0.862 5.211 4.350 -0.003 0.000 0.260 66 E C 0.149 176.436 176.600 -0.522 0.000 0.961 66 E CA -0.179 55.837 56.400 -0.640 0.000 0.834 66 E CB 2.154 31.163 29.700 -1.151 0.000 1.230 66 E HN 1.065 nan 8.360 nan 0.000 0.412 67 G N 0.056 108.699 108.800 -0.261 0.000 2.334 67 G HA2 0.183 4.141 3.960 -0.003 0.000 0.566 67 G HA3 0.183 4.141 3.960 -0.003 0.000 0.566 67 G C -2.168 172.788 174.900 0.093 0.000 1.413 67 G CA -0.901 44.172 45.100 -0.045 0.000 0.993 67 G HN 0.399 nan 8.290 nan 0.000 0.642 68 Y N 0.950 121.220 120.300 -0.050 0.000 2.424 68 Y HA 0.565 5.114 4.550 -0.002 0.000 0.323 68 Y C -2.540 173.267 175.900 -0.156 0.000 1.174 68 Y CA -1.567 56.488 58.100 -0.075 0.000 1.060 68 Y CB 2.453 40.892 38.460 -0.035 0.000 1.314 68 Y HN 0.598 nan 8.280 nan 0.000 0.439 69 P HA 0.029 nan 4.420 nan 0.000 0.265 69 P C -0.849 176.278 177.300 -0.288 0.000 1.187 69 P CA 0.369 62.927 63.100 -0.904 0.000 0.766 69 P CB 0.602 31.904 31.700 -0.664 0.000 0.820 70 D N 4.486 124.823 120.400 -0.105 0.000 2.662 70 D HA -0.018 4.621 4.640 -0.003 0.000 0.233 70 D C -1.773 174.515 176.300 -0.019 0.000 1.129 70 D CA 0.055 54.052 54.000 -0.005 0.000 0.851 70 D CB -0.900 39.913 40.800 0.022 0.000 1.152 70 D HN 0.305 nan 8.370 nan 0.000 0.507 71 P HA 0.041 nan 4.420 nan 0.000 0.271 71 P C -0.426 176.906 177.300 0.053 0.000 1.238 71 P CA -0.064 63.028 63.100 -0.013 0.000 0.794 71 P CB 0.632 32.289 31.700 -0.072 0.000 0.959 72 E N -0.602 119.598 120.200 0.001 0.000 2.207 72 E HA 0.486 4.834 4.350 -0.003 0.000 0.270 72 E C -1.040 175.514 176.600 -0.077 0.000 0.927 72 E CA -0.980 55.428 56.400 0.013 0.000 0.799 72 E CB 1.589 31.296 29.700 0.013 0.000 1.172 72 E HN 0.069 nan 8.360 nan 0.000 0.404 73 V N 3.292 123.124 119.914 -0.137 0.000 2.540 73 V HA 0.508 4.626 4.120 -0.003 0.000 0.302 73 V C -0.273 175.737 176.094 -0.140 0.000 1.035 73 V CA -0.787 61.371 62.300 -0.235 0.000 0.873 73 V CB 1.241 32.738 31.823 -0.543 0.000 0.992 73 V HN 0.635 nan 8.190 nan 0.000 0.428 74 M N 2.502 122.008 119.600 -0.156 0.000 2.457 74 M HA 0.673 5.152 4.480 -0.003 0.000 0.300 74 M C -1.990 174.140 176.300 -0.284 0.000 1.141 74 M CA -0.410 54.787 55.300 -0.172 0.000 0.901 74 M CB 2.431 34.913 32.600 -0.196 0.000 1.687 74 M HN 0.511 nan 8.290 nan 0.000 0.449 75 W N 1.608 122.705 121.300 -0.338 0.000 2.627 75 W HA 0.768 5.427 4.660 -0.001 0.000 0.339 75 W C -1.392 174.790 176.519 -0.562 0.000 1.058 75 W CA 0.014 57.214 57.345 -0.242 0.000 1.223 75 W CB 1.510 30.867 29.460 -0.171 0.000 1.389 75 W HN 0.451 nan 8.180 nan 0.000 0.541 76 F N 1.224 121.246 119.950 0.121 0.000 2.599 76 F HA 0.408 4.934 4.527 -0.002 0.000 0.311 76 F C -0.196 175.566 175.800 -0.063 0.000 1.076 76 F CA -1.527 56.469 58.000 -0.007 0.000 0.937 76 F CB 2.133 41.095 39.000 -0.063 0.000 1.282 76 F HN 0.052 nan 8.300 nan 0.000 0.460 77 K N 1.989 122.385 120.400 -0.008 0.000 2.527 77 K HA 0.274 4.592 4.320 -0.003 0.000 0.240 77 K C -1.288 175.194 176.600 -0.197 0.000 0.989 77 K CA -0.309 55.784 56.287 -0.324 0.000 0.985 77 K CB 0.412 32.712 32.500 -0.333 0.000 1.221 77 K HN 0.672 nan 8.250 nan 0.000 0.458 78 D N 4.008 124.285 120.400 -0.205 0.000 2.760 78 D HA -0.163 4.475 4.640 -0.003 0.000 0.244 78 D C -0.418 175.851 176.300 -0.051 0.000 1.123 78 D CA 1.608 55.535 54.000 -0.121 0.000 0.719 78 D CB -0.801 39.929 40.800 -0.116 0.000 1.045 78 D HN 0.968 nan 8.370 nan 0.000 0.426 79 D N -1.352 119.026 120.400 -0.038 0.000 2.837 79 D HA -0.229 4.410 4.640 -0.003 0.000 0.195 79 D C 0.149 176.513 176.300 0.107 0.000 1.033 79 D CA 1.562 55.545 54.000 -0.029 0.000 1.021 79 D CB -0.902 39.870 40.800 -0.046 0.000 1.101 79 D HN 0.625 nan 8.370 nan 0.000 0.431 80 N N 0.327 119.112 118.700 0.141 0.000 2.430 80 N HA 0.353 5.091 4.740 -0.003 0.000 0.292 80 N C -2.707 172.886 175.510 0.139 0.000 1.051 80 N CA -1.775 51.358 53.050 0.139 0.000 0.917 80 N CB 1.528 40.038 38.487 0.038 0.000 1.164 80 N HN -0.149 nan 8.380 nan 0.000 0.484 81 P HA 0.020 nan 4.420 nan 0.000 0.269 81 P C -0.842 176.323 177.300 -0.225 0.000 1.209 81 P CA -0.100 62.836 63.100 -0.273 0.000 0.776 81 P CB 0.833 32.413 31.700 -0.201 0.000 0.876 82 V N 4.186 123.912 119.914 -0.313 0.000 2.347 82 V HA 0.232 4.350 4.120 -0.003 0.000 0.280 82 V C 0.508 176.492 176.094 -0.183 0.000 1.021 82 V CA -0.415 61.712 62.300 -0.288 0.000 0.847 82 V CB 0.871 32.466 31.823 -0.380 0.000 0.990 82 V HN 0.425 nan 8.190 nan 0.000 0.444 83 K N 3.923 124.272 120.400 -0.086 0.000 2.183 83 K HA 0.329 4.647 4.320 -0.003 0.000 0.274 83 K C 0.206 176.853 176.600 0.078 0.000 1.009 83 K CA -0.509 55.776 56.287 -0.002 0.000 0.888 83 K CB 0.971 33.488 32.500 0.028 0.000 1.078 83 K HN 0.693 nan 8.250 nan 0.000 0.459 84 E N 1.941 122.178 120.200 0.063 0.000 2.465 84 E HA -0.047 4.301 4.350 -0.003 0.000 0.260 84 E C -0.522 176.156 176.600 0.130 0.000 0.980 84 E CA 0.552 57.014 56.400 0.102 0.000 0.927 84 E CB 0.567 30.301 29.700 0.057 0.000 0.934 84 E HN 0.727 nan 8.360 nan 0.000 0.459 85 S N 2.791 118.593 115.700 0.170 0.000 2.973 85 S HA 0.369 4.837 4.470 -0.003 0.000 0.317 85 S C 0.462 175.100 174.600 0.065 0.000 1.196 85 S CA -0.915 57.356 58.200 0.118 0.000 0.894 85 S CB 0.726 64.017 63.200 0.152 0.000 1.292 85 S HN 0.476 nan 8.310 nan 0.000 0.614 86 R N -0.007 120.514 120.500 0.036 0.000 2.115 86 R HA 0.182 4.520 4.340 -0.003 0.000 0.226 86 R C 2.004 178.283 176.300 -0.035 0.000 1.100 86 R CA 1.603 57.705 56.100 0.002 0.000 0.980 86 R CB -0.913 29.388 30.300 0.003 0.000 0.875 86 R HN 0.772 nan 8.270 nan 0.000 0.445 87 H N -0.673 118.267 119.070 -0.216 0.000 2.448 87 H HA 0.173 4.727 4.556 -0.003 0.000 0.292 87 H C -0.552 174.410 175.328 -0.611 0.000 1.035 87 H CA 0.429 56.199 56.048 -0.463 0.000 1.349 87 H CB 0.353 29.682 29.762 -0.721 0.000 1.425 87 H HN -0.016 nan 8.280 nan 0.000 0.539 88 F N 1.656 121.607 119.950 0.001 0.000 2.325 88 F HA 0.339 4.865 4.527 -0.002 0.000 0.369 88 F C -0.139 175.599 175.800 -0.103 0.000 1.095 88 F CA -0.765 57.188 58.000 -0.079 0.000 1.082 88 F CB 1.048 40.044 39.000 -0.006 0.000 1.289 88 F HN 0.072 nan 8.300 nan 0.000 0.462 89 Q N 4.362 124.190 119.800 0.047 0.000 2.290 89 Q HA 0.628 4.966 4.340 -0.003 0.000 0.259 89 Q C -1.033 174.913 176.000 -0.090 0.000 0.941 89 Q CA -0.336 55.455 55.803 -0.022 0.000 0.912 89 Q CB 1.372 30.080 28.738 -0.050 0.000 1.244 89 Q HN 0.625 nan 8.270 nan 0.000 0.441 90 I N 3.230 123.757 120.570 -0.072 0.000 2.545 90 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 90 I C -0.852 175.269 176.117 0.007 0.000 1.040 90 I CA -0.767 60.468 61.300 -0.109 0.000 1.068 90 I CB 2.102 40.041 38.000 -0.102 0.000 1.251 90 I HN 0.495 nan 8.210 nan 0.000 0.424 91 D N 4.645 125.078 120.400 0.055 0.000 2.732 91 D HA 0.354 4.992 4.640 -0.003 0.000 0.229 91 D C -1.630 174.831 176.300 0.270 0.000 1.152 91 D CA -0.272 53.806 54.000 0.129 0.000 0.854 91 D CB 3.245 44.096 40.800 0.084 0.000 1.590 91 D HN 0.283 nan 8.370 nan 0.000 0.468 92 Y N 1.717 122.061 120.300 0.073 0.000 2.317 92 Y HA 0.194 4.742 4.550 -0.003 0.000 0.329 92 Y C -0.785 175.146 175.900 0.052 0.000 1.101 92 Y CA -0.901 57.250 58.100 0.085 0.000 1.228 92 Y CB 0.524 39.041 38.460 0.095 0.000 1.123 92 Y HN 0.179 nan 8.280 nan 0.000 0.457 93 D N 2.606 123.030 120.400 0.040 0.000 2.352 93 D HA 0.042 4.680 4.640 -0.003 0.000 0.238 93 D C 0.912 177.043 176.300 -0.282 0.000 1.286 93 D CA 0.362 54.302 54.000 -0.099 0.000 0.923 93 D CB 0.917 41.705 40.800 -0.020 0.000 1.146 93 D HN 0.684 nan 8.370 nan 0.000 0.471 94 E N -0.096 120.001 120.200 -0.172 0.000 2.285 94 E HA -0.052 4.297 4.350 -0.003 0.000 0.194 94 E C 1.090 177.618 176.600 -0.120 0.000 0.997 94 E CA 0.540 56.839 56.400 -0.167 0.000 0.845 94 E CB 0.089 29.732 29.700 -0.095 0.000 0.782 94 E HN 0.414 nan 8.360 nan 0.000 0.491 95 E N -0.080 120.076 120.200 -0.073 0.000 2.502 95 E HA 0.018 4.366 4.350 -0.003 0.000 0.194 95 E C 0.727 177.321 176.600 -0.010 0.000 1.062 95 E CA 0.391 56.771 56.400 -0.032 0.000 0.867 95 E CB 0.227 29.924 29.700 -0.005 0.000 0.888 95 E HN 0.412 nan 8.360 nan 0.000 0.510 96 G N 1.765 110.559 108.800 -0.010 0.000 2.175 96 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.244 96 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.244 96 G C -0.055 174.984 174.900 0.231 0.000 0.982 96 G CA 0.009 45.184 45.100 0.125 0.000 0.641 96 G HN 0.271 nan 8.290 nan 0.000 0.527 97 N N 0.229 119.033 118.700 0.174 0.000 2.452 97 N HA 0.439 5.177 4.740 -0.003 0.000 0.266 97 N C -0.147 175.555 175.510 0.320 0.000 1.175 97 N CA 0.596 53.763 53.050 0.196 0.000 0.945 97 N CB 0.921 39.484 38.487 0.126 0.000 1.063 97 N HN 0.392 nan 8.380 nan 0.000 0.472 98 C N 2.963 122.458 119.300 0.326 0.000 2.408 98 C HA 0.774 5.232 4.460 -0.003 0.000 0.321 98 C C -0.334 174.889 174.990 0.390 0.000 1.245 98 C CA -0.305 58.931 59.018 0.362 0.000 1.523 98 C CB -0.076 27.803 27.740 0.232 0.000 2.178 98 C HN 0.793 nan 8.230 nan 0.000 0.488 99 S N 5.167 121.054 115.700 0.312 0.000 2.556 99 S HA 0.784 5.252 4.470 -0.003 0.000 0.271 99 S C -1.643 172.792 174.600 -0.275 0.000 1.135 99 S CA -0.644 57.635 58.200 0.132 0.000 0.858 99 S CB 1.620 64.872 63.200 0.088 0.000 1.114 99 S HN 1.161 nan 8.310 nan 0.000 0.468 100 L N 2.266 123.190 121.223 -0.499 0.000 2.372 100 L HA 0.741 5.080 4.340 -0.003 0.000 0.274 100 L C -0.940 175.763 176.870 -0.279 0.000 0.988 100 L CA 0.196 54.648 54.840 -0.647 0.000 0.833 100 L CB 2.023 43.288 42.059 -1.323 0.000 1.236 100 L HN 0.864 nan 8.230 nan 0.000 0.410 101 T N 6.415 120.847 114.554 -0.203 0.000 2.770 101 T HA 0.586 4.934 4.350 -0.003 0.000 0.283 101 T C -0.183 174.416 174.700 -0.168 0.000 0.988 101 T CA -0.078 61.922 62.100 -0.167 0.000 0.957 101 T CB 0.790 69.578 68.868 -0.133 0.000 0.930 101 T HN 0.408 nan 8.240 nan 0.000 0.443 102 I N 2.647 123.079 120.570 -0.230 0.000 2.330 102 I HA 0.199 4.367 4.170 -0.003 0.000 0.289 102 I C 1.355 177.236 176.117 -0.393 0.000 1.001 102 I CA -0.471 60.579 61.300 -0.418 0.000 1.193 102 I CB 1.590 39.397 38.000 -0.321 0.000 1.345 102 I HN 0.627 nan 8.210 nan 0.000 0.461 103 S N 4.060 119.495 115.700 -0.441 0.000 2.368 103 S HA -0.113 4.355 4.470 -0.003 0.000 0.225 103 S C 0.398 174.914 174.600 -0.140 0.000 1.030 103 S CA 1.201 59.261 58.200 -0.235 0.000 0.999 103 S CB -0.197 62.904 63.200 -0.165 0.000 0.844 103 S HN 0.670 nan 8.310 nan 0.000 0.459 104 E N 0.437 120.572 120.200 -0.107 0.000 2.542 104 E HA 0.347 4.696 4.350 -0.003 0.000 0.298 104 E C -1.567 175.063 176.600 0.051 0.000 0.980 104 E CA -0.188 56.201 56.400 -0.019 0.000 0.792 104 E CB 1.768 31.478 29.700 0.016 0.000 1.463 104 E HN -0.057 nan 8.360 nan 0.000 0.389 105 V N 3.289 123.212 119.914 0.015 0.000 2.540 105 V HA -0.007 4.111 4.120 -0.003 0.000 0.297 105 V C 0.702 176.860 176.094 0.107 0.000 1.024 105 V CA -0.037 62.308 62.300 0.075 0.000 1.105 105 V CB -0.600 31.238 31.823 0.025 0.000 0.938 105 V HN 0.842 nan 8.190 nan 0.000 0.482 106 C N 3.320 122.709 119.300 0.149 0.000 2.768 106 C HA 0.791 5.249 4.460 -0.003 0.000 0.411 106 C C 1.945 176.987 174.990 0.086 0.000 1.793 106 C CA -0.043 59.022 59.018 0.079 0.000 1.747 106 C CB 0.678 28.429 27.740 0.019 0.000 2.128 106 C HN 0.857 nan 8.230 nan 0.000 0.472 107 G N -0.556 108.277 108.800 0.056 0.000 2.408 107 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.215 107 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.215 107 G C 1.224 176.170 174.900 0.078 0.000 1.156 107 G CA 1.064 46.201 45.100 0.061 0.000 0.793 107 G HN 0.901 nan 8.290 nan 0.000 0.535 108 D N 0.876 121.314 120.400 0.063 0.000 2.351 108 D HA -0.098 4.540 4.640 -0.003 0.000 0.216 108 D C 0.949 177.343 176.300 0.156 0.000 0.968 108 D CA 0.706 54.752 54.000 0.076 0.000 0.899 108 D CB -0.117 40.701 40.800 0.031 0.000 0.907 108 D HN 0.220 nan 8.370 nan 0.000 0.514 109 D N 0.448 120.982 120.400 0.223 0.000 2.347 109 D HA -0.064 4.574 4.640 -0.003 0.000 0.213 109 D C 0.464 177.001 176.300 0.395 0.000 0.985 109 D CA 0.157 54.392 54.000 0.391 0.000 0.879 109 D CB -0.086 40.984 40.800 0.449 0.000 0.919 109 D HN 0.297 nan 8.370 nan 0.000 0.526 110 D N 0.925 121.469 120.400 0.241 0.000 2.412 110 D HA 0.262 4.900 4.640 -0.003 0.000 0.257 110 D C -0.233 176.151 176.300 0.141 0.000 1.217 110 D CA 0.442 54.560 54.000 0.198 0.000 0.897 110 D CB 0.656 41.529 40.800 0.122 0.000 1.132 110 D HN 0.048 nan 8.370 nan 0.000 0.493 111 A N 3.469 126.380 122.820 0.152 0.000 2.456 111 A HA 0.345 4.663 4.320 -0.003 0.000 0.294 111 A C -1.332 176.210 177.584 -0.070 0.000 1.057 111 A CA -0.904 51.100 52.037 -0.056 0.000 0.623 111 A CB 0.874 19.714 19.000 -0.266 0.000 1.338 111 A HN 0.479 nan 8.150 nan 0.000 0.464 112 K N 0.718 121.005 120.400 -0.188 0.000 2.263 112 K HA 0.660 4.978 4.320 -0.003 0.000 0.272 112 K C -1.769 174.682 176.600 -0.247 0.000 1.033 112 K CA -0.254 55.968 56.287 -0.108 0.000 0.884 112 K CB 0.598 33.064 32.500 -0.056 0.000 1.107 112 K HN 0.531 nan 8.250 nan 0.000 0.460 113 Y N 1.558 121.788 120.300 -0.117 0.000 2.352 113 Y HA 0.352 4.900 4.550 -0.003 0.000 0.326 113 Y C 0.144 175.954 175.900 -0.149 0.000 1.166 113 Y CA -0.385 57.619 58.100 -0.160 0.000 1.182 113 Y CB 2.340 40.556 38.460 -0.408 0.000 1.216 113 Y HN 0.581 nan 8.280 nan 0.000 0.474 114 T N 1.432 116.035 114.554 0.082 0.000 2.912 114 T HA 0.376 4.725 4.350 -0.003 0.000 0.299 114 T C -1.609 172.979 174.700 -0.186 0.000 1.052 114 T CA -0.628 61.435 62.100 -0.061 0.000 0.996 114 T CB 1.367 70.194 68.868 -0.069 0.000 1.070 114 T HN 0.726 nan 8.240 nan 0.000 0.465 115 C N 3.389 122.415 119.300 -0.457 0.000 2.346 115 C HA 0.675 5.133 4.460 -0.003 0.000 0.326 115 C C -0.502 174.354 174.990 -0.224 0.000 1.224 115 C CA -0.690 57.908 59.018 -0.701 0.000 1.408 115 C CB -0.142 26.851 27.740 -1.244 0.000 2.089 115 C HN 0.856 nan 8.230 nan 0.000 0.456 116 K N 3.989 124.332 120.400 -0.095 0.000 2.274 116 K HA 0.728 5.046 4.320 -0.003 0.000 0.262 116 K C -0.708 175.883 176.600 -0.014 0.000 0.961 116 K CA -0.112 56.190 56.287 0.026 0.000 0.833 116 K CB 1.600 34.167 32.500 0.112 0.000 1.102 116 K HN 0.809 nan 8.250 nan 0.000 0.436 117 A N 3.484 126.299 122.820 -0.008 0.000 2.318 117 A HA 0.619 4.937 4.320 -0.003 0.000 0.317 117 A C -0.783 176.756 177.584 -0.075 0.000 1.159 117 A CA -0.661 51.307 52.037 -0.115 0.000 0.799 117 A CB 0.895 19.714 19.000 -0.302 0.000 1.194 117 A HN 0.479 nan 8.150 nan 0.000 0.479 118 V N 1.001 120.879 119.914 -0.061 0.000 3.007 118 V HA 0.930 5.048 4.120 -0.003 0.000 0.311 118 V C -1.004 175.061 176.094 -0.048 0.000 1.120 118 V CA -0.822 61.453 62.300 -0.042 0.000 0.980 118 V CB 2.015 33.827 31.823 -0.019 0.000 1.033 118 V HN 1.216 nan 8.190 nan 0.000 0.429 119 N N 0.949 119.618 118.700 -0.052 0.000 3.039 119 N HA 0.352 5.090 4.740 -0.003 0.000 0.257 119 N C 0.561 176.031 175.510 -0.067 0.000 1.497 119 N CA -0.053 52.953 53.050 -0.073 0.000 0.861 119 N CB 1.094 39.518 38.487 -0.105 0.000 1.479 119 N HN 0.471 nan 8.380 nan 0.000 0.547 120 S N -0.357 115.289 115.700 -0.090 0.000 2.413 120 S HA -0.129 4.339 4.470 -0.003 0.000 0.237 120 S C 1.361 175.938 174.600 -0.038 0.000 1.044 120 S CA 1.538 59.697 58.200 -0.068 0.000 1.024 120 S CB -0.405 62.742 63.200 -0.089 0.000 0.829 120 S HN 0.493 nan 8.310 nan 0.000 0.475 121 L N -0.051 121.150 121.223 -0.037 0.000 2.640 121 L HA 0.420 4.758 4.340 -0.003 0.000 0.230 121 L C 0.991 177.861 176.870 -0.000 0.000 1.123 121 L CA 0.449 55.285 54.840 -0.006 0.000 0.900 121 L CB 0.215 42.280 42.059 0.009 0.000 1.146 121 L HN 0.372 nan 8.230 nan 0.000 0.484 122 G N -1.484 107.310 108.800 -0.010 0.000 2.341 122 G HA2 0.186 4.144 3.960 -0.003 0.000 0.293 122 G HA3 0.186 4.144 3.960 -0.003 0.000 0.293 122 G C -1.650 173.244 174.900 -0.010 0.000 1.298 122 G CA -0.725 44.374 45.100 -0.003 0.000 0.868 122 G HN -0.169 nan 8.290 nan 0.000 0.540 123 E N -0.970 119.230 120.200 -0.001 0.000 2.312 123 E HA 0.723 5.071 4.350 -0.003 0.000 0.267 123 E C -0.676 175.941 176.600 0.028 0.000 0.894 123 E CA -0.756 55.645 56.400 0.002 0.000 0.773 123 E CB 2.288 31.988 29.700 0.001 0.000 1.241 123 E HN 1.224 nan 8.360 nan 0.000 0.432 124 A N 1.772 124.626 122.820 0.056 0.000 2.520 124 A HA 0.677 4.995 4.320 -0.003 0.000 0.298 124 A C -1.052 176.729 177.584 0.327 0.000 1.051 124 A CA -0.427 51.717 52.037 0.178 0.000 0.690 124 A CB 2.296 21.381 19.000 0.143 0.000 1.281 124 A HN 0.425 nan 8.150 nan 0.000 0.402 125 T N 0.491 115.214 114.554 0.282 0.000 2.923 125 T HA 0.660 5.008 4.350 -0.003 0.000 0.311 125 T C -0.934 173.655 174.700 -0.184 0.000 1.183 125 T CA 0.088 62.226 62.100 0.063 0.000 1.020 125 T CB 1.119 69.968 68.868 -0.033 0.000 1.165 125 T HN 1.858 nan 8.240 nan 0.000 0.482 126 C N 1.078 120.124 119.300 -0.422 0.000 2.994 126 C HA 0.977 5.435 4.460 -0.003 0.000 0.305 126 C C -0.454 174.343 174.990 -0.322 0.000 1.251 126 C CA -0.546 58.191 59.018 -0.468 0.000 1.478 126 C CB 1.081 28.369 27.740 -0.754 0.000 1.922 126 C HN 0.816 nan 8.230 nan 0.000 0.472 127 T N 1.347 115.775 114.554 -0.209 0.000 2.909 127 T HA 0.920 5.269 4.350 -0.003 0.000 0.299 127 T C -0.321 174.333 174.700 -0.075 0.000 1.073 127 T CA 0.056 62.073 62.100 -0.138 0.000 0.999 127 T CB 1.759 70.564 68.868 -0.104 0.000 1.098 127 T HN 1.690 nan 8.240 nan 0.000 0.477 128 A N 1.739 124.533 122.820 -0.044 0.000 2.602 128 A HA 0.813 5.131 4.320 -0.003 0.000 0.290 128 A C -1.568 176.086 177.584 0.115 0.000 1.114 128 A CA -0.871 51.198 52.037 0.053 0.000 0.683 128 A CB 1.441 20.529 19.000 0.147 0.000 1.281 128 A HN 0.631 nan 8.150 nan 0.000 0.416 129 E N 0.186 120.508 120.200 0.205 0.000 2.227 129 E HA 0.518 4.867 4.350 -0.003 0.000 0.268 129 E C -1.503 175.321 176.600 0.375 0.000 0.907 129 E CA -0.583 55.964 56.400 0.246 0.000 0.786 129 E CB 2.540 32.330 29.700 0.150 0.000 1.191 129 E HN 0.511 nan 8.360 nan 0.000 0.411 130 L N 3.268 124.741 121.223 0.417 0.000 2.319 130 L HA 0.309 4.648 4.340 -0.003 0.000 0.281 130 L C -1.255 175.762 176.870 0.246 0.000 1.005 130 L CA -0.998 54.078 54.840 0.394 0.000 0.828 130 L CB 1.102 43.498 42.059 0.562 0.000 1.227 130 L HN 0.295 nan 8.230 nan 0.000 0.415 131 L N 6.465 127.786 121.223 0.163 0.000 2.276 131 L HA 0.403 4.741 4.340 -0.003 0.000 0.286 131 L C -0.763 176.163 176.870 0.093 0.000 1.024 131 L CA -0.186 54.723 54.840 0.114 0.000 0.826 131 L CB 1.554 43.664 42.059 0.085 0.000 1.211 131 L HN 0.258 nan 8.230 nan 0.000 0.422 132 V N 5.811 125.783 119.914 0.096 0.000 2.370 132 V HA 0.174 4.292 4.120 -0.003 0.000 0.257 132 V C 0.446 176.572 176.094 0.052 0.000 1.064 132 V CA -0.424 61.922 62.300 0.076 0.000 0.975 132 V CB -0.080 31.797 31.823 0.089 0.000 1.067 132 V HN 0.724 nan 8.190 nan 0.000 0.485 133 E N 3.179 123.402 120.200 0.038 0.000 2.344 133 E HA 0.232 4.580 4.350 -0.003 0.000 0.270 133 E C 0.409 177.023 176.600 0.022 0.000 1.021 133 E CA -0.115 56.302 56.400 0.028 0.000 0.887 133 E CB 0.951 30.662 29.700 0.019 0.000 0.997 133 E HN 0.719 nan 8.360 nan 0.000 0.429 134 T N 1.310 115.877 114.554 0.021 0.000 2.771 134 T HA 0.516 4.865 4.350 -0.003 0.000 0.281 134 T C 0.079 174.786 174.700 0.012 0.000 0.982 134 T CA -0.981 61.129 62.100 0.017 0.000 0.978 134 T CB 0.703 69.582 68.868 0.018 0.000 0.930 134 T HN 0.519 nan 8.240 nan 0.000 0.447 135 M N 0.000 119.606 119.600 0.009 0.000 2.572 135 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 135 M CA 0.000 55.304 55.300 0.007 0.000 0.988 135 M CB 0.000 32.603 32.600 0.005 0.000 1.302 135 M HN 0.000 nan 8.290 nan 0.000 0.411