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 2p1b_1_F DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 15 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 15 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 16 N N 0.391 118.939 118.700 -0.253 0.000 2.370 16 N HA 0.758 5.498 4.740 0.000 0.000 0.303 16 N C -1.423 173.729 175.510 -0.596 0.000 1.103 16 N CA -0.502 52.408 53.050 -0.234 0.000 0.848 16 N CB 1.490 39.928 38.487 -0.081 0.000 1.235 16 N HN 0.380 nan 8.380 nan 0.000 0.496 17 Y N 0.360 120.735 120.300 0.125 0.000 2.442 17 Y HA 0.335 4.885 4.550 0.000 0.000 0.344 17 Y C 0.108 176.122 175.900 0.191 0.000 0.976 17 Y CA -1.013 57.170 58.100 0.138 0.000 1.040 17 Y CB 1.607 40.148 38.460 0.134 0.000 1.228 17 Y HN 0.400 nan 8.280 nan 0.000 0.451 18 L N 3.852 125.225 121.223 0.251 0.000 2.514 18 L HA 0.092 4.432 4.340 0.000 0.000 0.280 18 L C -0.868 176.172 176.870 0.284 0.000 1.223 18 L CA 0.424 55.383 54.840 0.198 0.000 0.864 18 L CB 0.324 42.447 42.059 0.107 0.000 1.118 18 L HN 0.728 nan 8.230 nan 0.000 0.494 19 F N 3.249 123.245 119.950 0.077 0.000 2.591 19 F HA 0.741 5.268 4.527 0.000 0.000 0.309 19 F C -0.292 175.480 175.800 -0.048 0.000 1.098 19 F CA -0.260 57.763 58.000 0.039 0.000 0.937 19 F CB 2.027 41.022 39.000 -0.009 0.000 1.250 19 F HN 0.388 nan 8.300 nan 0.000 0.447 20 G N 2.226 110.166 108.800 -1.433 0.000 2.667 20 G HA2 0.586 4.547 3.960 0.000 0.000 0.294 20 G HA3 0.586 4.547 3.960 0.000 0.000 0.294 20 G C -1.872 172.325 174.900 -1.172 0.000 1.467 20 G CA -0.307 44.144 45.100 -1.082 0.000 0.852 20 G HN 1.492 nan 8.290 nan 0.000 0.521 21 C N -0.495 118.321 119.300 -0.807 0.000 3.318 21 C HA 0.928 5.388 4.460 0.000 0.000 0.322 21 C C -0.977 173.835 174.990 -0.296 0.000 1.398 21 C CA -0.942 57.685 59.018 -0.652 0.000 1.339 21 C CB 1.362 28.466 27.740 -1.060 0.000 1.668 21 C HN 1.051 nan 8.230 nan 0.000 0.462 22 E N 0.656 120.759 120.200 -0.160 0.000 2.248 22 E HA 0.761 5.111 4.350 0.000 0.000 0.267 22 E C -1.437 175.188 176.600 0.041 0.000 0.877 22 E CA -0.563 55.850 56.400 0.022 0.000 0.759 22 E CB 1.492 31.228 29.700 0.060 0.000 1.182 22 E HN 0.726 nan 8.360 nan 0.000 0.418 23 L N 3.253 124.511 121.223 0.058 0.000 2.333 23 L HA 0.625 4.965 4.340 0.000 0.000 0.269 23 L C 0.186 177.094 176.870 0.063 0.000 1.010 23 L CA -1.086 53.794 54.840 0.067 0.000 0.818 23 L CB 1.471 43.567 42.059 0.062 0.000 1.306 23 L HN 0.430 nan 8.230 nan 0.000 0.430 24 K N 0.491 120.933 120.400 0.070 0.000 2.082 24 K HA 0.568 4.888 4.320 0.000 0.000 0.242 24 K C 0.621 177.260 176.600 0.066 0.000 1.070 24 K CA -0.464 55.862 56.287 0.066 0.000 0.892 24 K CB 1.119 33.654 32.500 0.058 0.000 1.417 24 K HN 0.565 nan 8.250 nan 0.000 0.541 25 A N 0.113 122.965 122.820 0.054 0.000 2.067 25 A HA -0.021 4.299 4.320 0.000 0.000 0.217 25 A C -0.065 177.541 177.584 0.037 0.000 1.156 25 A CA 1.376 53.437 52.037 0.039 0.000 0.683 25 A CB 0.022 19.036 19.000 0.023 0.000 0.808 25 A HN 0.512 nan 8.150 nan 0.000 0.455 26 D N -0.479 119.947 120.400 0.043 0.000 2.319 26 D HA 0.299 4.940 4.640 0.000 0.000 0.237 26 D C -1.240 175.093 176.300 0.055 0.000 1.353 26 D CA -0.127 53.899 54.000 0.044 0.000 0.992 26 D CB 0.617 41.438 40.800 0.034 0.000 1.368 26 D HN 0.424 nan 8.370 nan 0.000 0.564 27 K N 1.568 122.009 120.400 0.068 0.000 2.165 27 K HA 0.072 4.392 4.320 0.000 0.000 0.385 27 K C -2.074 174.591 176.600 0.110 0.000 1.630 27 K CA -0.560 55.779 56.287 0.088 0.000 1.165 27 K CB 0.246 32.798 32.500 0.087 0.000 1.401 27 K HN -0.123 nan 8.250 nan 0.000 0.471 28 D N 2.904 123.372 120.400 0.113 0.000 2.350 28 D HA 0.081 4.722 4.640 0.000 0.000 0.249 28 D C -0.822 175.561 176.300 0.140 0.000 1.119 28 D CA 0.333 54.386 54.000 0.088 0.000 0.886 28 D CB 0.461 41.280 40.800 0.032 0.000 1.195 28 D HN 0.392 nan 8.370 nan 0.000 0.437 29 Y N 2.712 123.014 120.300 0.003 0.000 2.326 29 Y HA 0.187 4.737 4.550 0.000 0.000 0.337 29 Y C -0.261 175.623 175.900 -0.025 0.000 1.023 29 Y CA -0.303 57.838 58.100 0.068 0.000 1.143 29 Y CB 0.510 39.031 38.460 0.103 0.000 1.183 29 Y HN 0.347 nan 8.280 nan 0.000 0.485 30 H N 7.086 125.809 119.070 -0.580 0.000 2.459 30 H HA 0.226 4.782 4.556 0.000 0.000 0.332 30 H C -1.510 173.519 175.328 -0.497 0.000 1.094 30 H CA -0.517 55.313 56.048 -0.362 0.000 1.224 30 H CB 1.488 31.108 29.762 -0.238 0.000 1.449 30 H HN 0.690 nan 8.280 nan 0.000 0.484 31 F N 5.340 125.152 119.950 -0.230 0.000 2.366 31 F HA 0.261 4.788 4.527 0.000 0.000 0.366 31 F C -0.571 175.168 175.800 -0.102 0.000 1.096 31 F CA -0.709 57.210 58.000 -0.135 0.000 1.060 31 F CB 0.296 39.275 39.000 -0.036 0.000 1.282 31 F HN 0.388 nan 8.300 nan 0.000 0.450 32 K N 4.616 124.674 120.400 -0.570 0.000 2.395 32 K HA 0.913 5.233 4.320 0.000 0.000 0.247 32 K C -1.730 174.530 176.600 -0.566 0.000 0.973 32 K CA -1.035 54.984 56.287 -0.446 0.000 0.828 32 K CB 2.780 35.144 32.500 -0.226 0.000 1.272 32 K HN 0.299 nan 8.250 nan 0.000 0.439 33 V N 0.012 119.666 119.914 -0.433 0.000 3.103 33 V HA 0.454 4.574 4.120 0.000 0.000 0.311 33 V C -1.389 174.526 176.094 -0.299 0.000 1.322 33 V CA -0.701 61.329 62.300 -0.449 0.000 1.063 33 V CB 2.302 33.676 31.823 -0.747 0.000 1.090 33 V HN 1.127 nan 8.190 nan 0.000 0.462 40 H N 0.704 119.839 119.070 0.108 0.000 2.467 40 H HA 0.457 5.013 4.556 0.000 0.000 0.331 40 H C -0.757 174.671 175.328 0.167 0.000 1.120 40 H CA -0.279 55.875 56.048 0.176 0.000 1.270 40 H CB 1.916 31.810 29.762 0.221 0.000 1.466 40 H HN 0.229 nan 8.280 nan 0.000 0.504 41 Q N 1.770 121.749 119.800 0.299 0.000 2.359 41 Q HA 0.332 4.672 4.340 0.000 0.000 0.274 41 Q C -1.802 174.249 176.000 0.085 0.000 1.074 41 Q CA -0.901 55.003 55.803 0.167 0.000 0.810 41 Q CB 2.210 31.013 28.738 0.109 0.000 1.342 41 Q HN 0.454 nan 8.270 nan 0.000 0.427 42 L N 2.111 123.279 121.223 -0.092 0.000 2.280 42 L HA 0.690 5.030 4.340 0.000 0.000 0.287 42 L C -1.115 175.586 176.870 -0.283 0.000 1.023 42 L CA 0.183 54.776 54.840 -0.412 0.000 0.819 42 L CB 1.691 43.257 42.059 -0.823 0.000 1.212 42 L HN 0.557 nan 8.230 nan 0.000 0.420 43 S N 6.132 121.705 115.700 -0.212 0.000 2.448 43 S HA 0.579 5.049 4.470 0.000 0.000 0.320 43 S C -0.486 174.059 174.600 -0.092 0.000 1.071 43 S CA -0.721 57.426 58.200 -0.088 0.000 1.113 43 S CB 0.183 63.381 63.200 -0.003 0.000 0.972 43 S HN 0.612 nan 8.310 nan 0.000 0.465 44 L N 5.802 126.984 121.223 -0.068 0.000 2.349 44 L HA 0.483 4.823 4.340 0.000 0.000 0.275 44 L C 1.413 178.314 176.870 0.052 0.000 1.115 44 L CA -0.789 54.038 54.840 -0.022 0.000 0.820 44 L CB 0.665 42.692 42.059 -0.054 0.000 1.135 44 L HN 0.642 nan 8.230 nan 0.000 0.445 45 R N 1.351 121.886 120.500 0.059 0.000 1.864 45 R HA 0.260 4.601 4.340 0.000 0.000 0.174 45 R C 0.381 176.712 176.300 0.052 0.000 1.773 45 R CA 0.663 56.797 56.100 0.056 0.000 1.381 45 R CB -0.187 30.144 30.300 0.052 0.000 1.066 45 R HN 0.747 nan 8.270 nan 0.000 0.482 46 T N -1.077 113.503 114.554 0.044 0.000 2.912 46 T HA 0.625 4.975 4.350 0.000 0.000 0.288 46 T C -0.401 174.318 174.700 0.032 0.000 1.030 46 T CA -0.707 61.414 62.100 0.035 0.000 1.020 46 T CB 2.049 70.931 68.868 0.024 0.000 1.056 46 T HN -0.077 nan 8.240 nan 0.000 0.480 47 V N 2.635 122.563 119.914 0.023 0.000 2.376 47 V HA 0.561 4.681 4.120 0.000 0.000 0.287 47 V C -0.131 175.955 176.094 -0.012 0.000 1.015 47 V CA -0.587 61.720 62.300 0.012 0.000 0.834 47 V CB 1.133 32.965 31.823 0.015 0.000 1.001 47 V HN 1.122 nan 8.190 nan 0.000 0.428 48 S N 4.705 120.391 115.700 -0.024 0.000 2.648 48 S HA 0.743 5.213 4.470 0.000 0.000 0.305 48 S C -0.487 174.003 174.600 -0.184 0.000 1.094 48 S CA -0.679 57.480 58.200 -0.069 0.000 0.983 48 S CB 1.900 65.086 63.200 -0.025 0.000 1.101 48 S HN 0.499 nan 8.310 nan 0.000 0.514 49 L N 1.540 122.633 121.223 -0.217 0.000 2.325 49 L HA 0.557 4.897 4.340 0.000 0.000 0.279 49 L C 0.876 177.531 176.870 -0.358 0.000 1.054 49 L CA -0.592 54.052 54.840 -0.326 0.000 0.804 49 L CB 0.974 42.863 42.059 -0.282 0.000 1.200 49 L HN 0.782 nan 8.230 nan 0.000 0.436 50 G N 0.768 109.293 108.800 -0.458 0.000 2.420 50 G HA2 0.396 4.356 3.960 0.000 0.000 0.284 50 G HA3 0.396 4.356 3.960 0.000 0.000 0.284 50 G C 0.852 175.650 174.900 -0.170 0.000 1.177 50 G CA 0.155 45.020 45.100 -0.393 0.000 0.841 50 G HN 0.874 nan 8.290 nan 0.000 0.527 51 A N 1.719 124.491 122.820 -0.081 0.000 1.971 51 A HA -0.085 4.235 4.320 0.000 0.000 0.222 51 A C 2.584 180.147 177.584 -0.035 0.000 1.182 51 A CA 2.692 54.705 52.037 -0.040 0.000 0.649 51 A CB -1.001 17.994 19.000 -0.008 0.000 0.818 51 A HN 1.070 nan 8.150 nan 0.000 0.458 52 G N -0.112 108.667 108.800 -0.034 0.000 2.552 52 G HA2 0.154 4.114 3.960 0.000 0.000 0.216 52 G HA3 0.154 4.114 3.960 0.000 0.000 0.216 52 G C 1.072 175.964 174.900 -0.013 0.000 1.240 52 G CA 1.304 46.394 45.100 -0.016 0.000 0.796 52 G HN 1.382 nan 8.290 nan 0.000 0.568 53 A N -0.018 122.785 122.820 -0.029 0.000 2.617 53 A HA 0.149 4.469 4.320 0.000 0.000 0.232 53 A C 0.509 178.125 177.584 0.053 0.000 1.027 53 A CA 0.938 52.985 52.037 0.016 0.000 0.806 53 A CB -0.060 18.878 19.000 -0.104 0.000 0.908 53 A HN 0.498 nan 8.150 nan 0.000 0.484 54 K N 0.695 121.164 120.400 0.116 0.000 2.107 54 K HA 0.248 4.568 4.320 0.000 0.000 0.251 54 K C 0.220 176.885 176.600 0.109 0.000 1.012 54 K CA 0.004 56.340 56.287 0.083 0.000 0.920 54 K CB 0.492 33.024 32.500 0.054 0.000 1.033 54 K HN 0.673 nan 8.250 nan 0.000 0.478 55 D N 2.041 122.477 120.400 0.060 0.000 2.982 55 D HA -0.031 4.609 4.640 0.000 0.000 0.238 55 D C -0.838 175.493 176.300 0.052 0.000 1.168 55 D CA -0.111 53.922 54.000 0.056 0.000 0.947 55 D CB -0.290 40.527 40.800 0.029 0.000 1.147 55 D HN 0.414 nan 8.370 nan 0.000 0.450 56 E N -0.615 119.625 120.200 0.067 0.000 2.235 56 E HA 0.343 4.694 4.350 0.000 0.000 0.265 56 E C -0.516 176.071 176.600 -0.021 0.000 0.940 56 E CA -1.323 55.068 56.400 -0.015 0.000 0.819 56 E CB 1.404 31.048 29.700 -0.094 0.000 1.206 56 E HN -0.006 nan 8.360 nan 0.000 0.409 57 L N 2.885 124.074 121.223 -0.057 0.000 2.562 57 L HA 0.031 4.371 4.340 0.000 0.000 0.271 57 L C -0.604 176.190 176.870 -0.127 0.000 1.167 57 L CA 0.787 55.608 54.840 -0.032 0.000 0.917 57 L CB -0.313 41.728 42.059 -0.030 0.000 1.187 57 L HN 0.509 nan 8.230 nan 0.000 0.482 58 H N 6.516 125.581 119.070 -0.008 0.000 2.457 58 H HA 0.461 5.017 4.556 0.000 0.000 0.335 58 H C -0.576 174.750 175.328 -0.003 0.000 1.115 58 H CA -0.699 55.344 56.048 -0.008 0.000 1.219 58 H CB 1.926 31.677 29.762 -0.017 0.000 1.471 58 H HN 0.401 nan 8.280 nan 0.000 0.491 59 I N 4.095 124.720 120.570 0.091 0.000 2.439 59 I HA 0.100 4.270 4.170 0.000 0.000 0.283 59 I C -0.113 176.040 176.117 0.060 0.000 1.023 59 I CA -0.634 60.702 61.300 0.060 0.000 1.100 59 I CB 1.879 39.896 38.000 0.029 0.000 1.238 59 I HN 0.189 nan 8.210 nan 0.000 0.445 60 V N 6.830 126.778 119.914 0.056 0.000 2.406 60 V HA 0.244 4.364 4.120 0.000 0.000 0.272 60 V C 0.391 176.502 176.094 0.029 0.000 1.043 60 V CA -0.415 61.911 62.300 0.043 0.000 0.915 60 V CB 1.344 33.188 31.823 0.036 0.000 0.988 60 V HN 0.831 nan 8.190 nan 0.000 0.466 61 E N 4.818 125.030 120.200 0.020 0.000 2.263 61 E HA 0.868 5.218 4.350 0.000 0.000 0.264 61 E C -0.886 175.706 176.600 -0.014 0.000 0.923 61 E CA -1.064 55.341 56.400 0.008 0.000 0.802 61 E CB 2.390 32.097 29.700 0.011 0.000 1.228 61 E HN 0.652 nan 8.360 nan 0.000 0.417 62 A N 2.079 124.879 122.820 -0.033 0.000 2.374 62 A HA 0.427 4.747 4.320 0.000 0.000 0.305 62 A C -1.112 176.439 177.584 -0.055 0.000 1.053 62 A CA -0.689 51.306 52.037 -0.069 0.000 0.726 62 A CB 1.643 20.555 19.000 -0.148 0.000 1.229 62 A HN 0.711 nan 8.150 nan 0.000 0.431 63 E N 1.294 121.462 120.200 -0.053 0.000 2.176 63 E HA 0.695 5.045 4.350 0.000 0.000 0.267 63 E C -0.416 176.165 176.600 -0.032 0.000 0.893 63 E CA -0.340 56.040 56.400 -0.033 0.000 0.761 63 E CB 1.635 31.321 29.700 -0.025 0.000 1.133 63 E HN 1.010 nan 8.360 nan 0.000 0.409 64 A N 4.034 126.845 122.820 -0.015 0.000 2.534 64 A HA 0.539 4.859 4.320 0.000 0.000 0.300 64 A C -1.255 176.341 177.584 0.019 0.000 1.223 64 A CA -0.797 51.239 52.037 -0.003 0.000 0.666 64 A CB 1.152 20.140 19.000 -0.020 0.000 1.316 64 A HN 0.659 nan 8.150 nan 0.000 0.468 65 M N 1.829 121.448 119.600 0.031 0.000 2.233 65 M HA 0.261 4.741 4.480 0.000 0.000 0.355 65 M C 0.144 176.484 176.300 0.067 0.000 1.191 65 M CA -0.465 54.861 55.300 0.044 0.000 1.101 65 M CB 0.860 33.486 32.600 0.043 0.000 1.592 65 M HN 0.919 nan 8.290 nan 0.000 0.461 66 N N 1.788 120.532 118.700 0.075 0.000 2.593 66 N HA 0.050 4.790 4.740 0.000 0.000 0.304 66 N C 0.222 175.832 175.510 0.167 0.000 1.296 66 N CA -0.263 52.854 53.050 0.112 0.000 0.950 66 N CB -0.035 38.510 38.487 0.098 0.000 1.127 66 N HN 0.554 nan 8.380 nan 0.000 0.587 67 Y N -0.225 120.089 120.300 0.024 0.000 2.373 67 Y HA 0.031 4.581 4.550 0.000 0.000 0.293 67 Y C 0.811 176.721 175.900 0.017 0.000 1.129 67 Y CA 1.152 59.265 58.100 0.021 0.000 1.226 67 Y CB -0.081 38.391 38.460 0.020 0.000 1.000 67 Y HN 0.562 nan 8.280 nan 0.000 0.549 68 E N -0.846 119.367 120.200 0.021 0.000 2.359 68 E HA 0.208 4.558 4.350 0.000 0.000 0.187 68 E C 1.934 178.506 176.600 -0.048 0.000 1.081 68 E CA 0.533 56.898 56.400 -0.059 0.000 0.929 68 E CB -0.694 29.003 29.700 -0.006 0.000 1.086 68 E HN 0.479 nan 8.360 nan 0.000 0.462 69 G N 1.214 109.993 108.800 -0.035 0.000 2.412 69 G HA2 -0.354 3.606 3.960 0.000 0.000 0.252 69 G HA3 -0.354 3.606 3.960 0.000 0.000 0.252 69 G C 0.591 175.493 174.900 0.003 0.000 1.038 69 G CA 0.741 45.830 45.100 -0.018 0.000 0.628 69 G HN 0.399 nan 8.290 nan 0.000 0.531 70 S N 3.464 119.169 115.700 0.008 0.000 2.576 70 S HA 0.528 4.998 4.470 0.000 0.000 0.276 70 S C -1.786 172.828 174.600 0.024 0.000 1.339 70 S CA -0.426 57.783 58.200 0.014 0.000 1.039 70 S CB 1.870 65.078 63.200 0.014 0.000 0.902 70 S HN 0.534 nan 8.310 nan 0.000 0.516 71 P HA 0.490 nan 4.420 nan 0.000 0.281 71 P C -0.713 176.602 177.300 0.025 0.000 1.249 71 P CA -0.546 62.569 63.100 0.024 0.000 0.810 71 P CB 0.611 32.324 31.700 0.021 0.000 1.008 72 I N -2.175 118.411 120.570 0.026 0.000 3.074 72 I HA 0.599 4.769 4.170 0.000 0.000 0.310 72 I C -0.937 175.191 176.117 0.019 0.000 1.153 72 I CA -1.513 59.803 61.300 0.026 0.000 0.993 72 I CB 2.793 40.815 38.000 0.036 0.000 1.237 72 I HN 0.043 nan 8.210 nan 0.000 0.443 73 K N 2.625 123.036 120.400 0.019 0.000 2.213 73 K HA 0.733 5.053 4.320 0.000 0.000 0.270 73 K C -1.305 175.309 176.600 0.024 0.000 1.002 73 K CA -0.758 55.538 56.287 0.015 0.000 0.868 73 K CB 2.453 34.961 32.500 0.013 0.000 1.093 73 K HN 0.430 nan 8.250 nan 0.000 0.454 74 V N 1.959 121.886 119.914 0.023 0.000 2.823 74 V HA 0.269 4.389 4.120 0.000 0.000 0.312 74 V C -0.496 175.623 176.094 0.040 0.000 1.072 74 V CA -0.758 61.569 62.300 0.045 0.000 0.937 74 V CB 2.521 34.388 31.823 0.073 0.000 1.013 74 V HN 0.755 nan 8.190 nan 0.000 0.430 75 T N 5.502 120.089 114.554 0.056 0.000 2.738 75 T HA 0.388 4.739 4.350 0.000 0.000 0.298 75 T C 1.154 175.902 174.700 0.080 0.000 0.962 75 T CA -0.173 61.959 62.100 0.052 0.000 0.972 75 T CB 0.815 69.710 68.868 0.044 0.000 0.928 75 T HN 0.426 nan 8.240 nan 0.000 0.474 76 L N 2.060 123.325 121.223 0.069 0.000 2.072 76 L HA 0.279 4.619 4.340 0.000 0.000 0.205 76 L C 1.286 178.210 176.870 0.091 0.000 1.079 76 L CA 0.711 55.612 54.840 0.101 0.000 0.752 76 L CB -0.154 41.934 42.059 0.049 0.000 0.906 76 L HN 0.698 nan 8.230 nan 0.000 0.436 77 A N -1.775 121.082 122.820 0.062 0.000 2.601 77 A HA 0.636 4.956 4.320 0.000 0.000 0.291 77 A C -0.968 176.645 177.584 0.047 0.000 1.075 77 A CA -0.432 51.637 52.037 0.052 0.000 0.671 77 A CB 1.240 20.268 19.000 0.046 0.000 1.277 77 A HN -0.130 nan 8.150 nan 0.000 0.417 78 T N 1.450 116.030 114.554 0.042 0.000 2.847 78 T HA 0.608 4.958 4.350 0.000 0.000 0.291 78 T C -0.812 173.916 174.700 0.046 0.000 0.998 78 T CA -0.064 62.064 62.100 0.046 0.000 0.967 78 T CB 0.239 69.128 68.868 0.035 0.000 0.954 78 T HN 0.494 nan 8.240 nan 0.000 0.441 79 L N 2.691 123.954 121.223 0.067 0.000 2.333 79 L HA 0.728 5.068 4.340 0.000 0.000 0.269 79 L C -0.041 176.882 176.870 0.089 0.000 1.010 79 L CA -0.928 53.944 54.840 0.053 0.000 0.818 79 L CB 1.913 43.979 42.059 0.011 0.000 1.306 79 L HN 0.329 nan 8.230 nan 0.000 0.430 80 K N 1.846 122.280 120.400 0.056 0.000 2.656 80 K HA 0.198 4.518 4.320 0.000 0.000 0.253 80 K C 0.300 176.920 176.600 0.033 0.000 1.002 80 K CA -0.615 55.715 56.287 0.072 0.000 0.880 80 K CB 1.788 34.318 32.500 0.050 0.000 1.232 80 K HN 0.557 nan 8.250 nan 0.000 0.456 81 M N 2.565 122.183 119.600 0.029 0.000 2.147 81 M HA -0.231 4.249 4.480 0.000 0.000 0.253 81 M C 1.389 177.690 176.300 0.001 0.000 1.075 81 M CA 2.817 58.115 55.300 -0.002 0.000 1.085 81 M CB -0.382 32.219 32.600 0.001 0.000 1.305 81 M HN 0.561 nan 8.290 nan 0.000 0.409 82 S N -1.962 113.744 115.700 0.010 0.000 2.754 82 S HA 0.208 4.678 4.470 0.000 0.000 0.223 82 S C 1.001 175.605 174.600 0.006 0.000 0.951 82 S CA 0.205 58.409 58.200 0.006 0.000 0.954 82 S CB -0.329 62.876 63.200 0.008 0.000 0.780 82 S HN 0.354 nan 8.310 nan 0.000 0.509 83 V N -0.251 119.667 119.914 0.007 0.000 3.889 83 V HA 0.373 4.493 4.120 0.000 0.000 0.184 83 V C 0.099 176.195 176.094 0.004 0.000 1.311 83 V CA 0.048 62.352 62.300 0.007 0.000 1.277 83 V CB 0.251 32.081 31.823 0.011 0.000 1.364 83 V HN 0.505 nan 8.190 nan 0.000 0.567 84 Q N 0.843 120.646 119.800 0.005 0.000 2.786 84 Q HA 0.325 4.665 4.340 0.000 0.000 0.240 84 Q C -2.486 173.510 176.000 -0.007 0.000 0.928 84 Q CA -1.456 54.347 55.803 0.001 0.000 0.721 84 Q CB 2.558 31.300 28.738 0.006 0.000 1.318 84 Q HN 0.248 nan 8.270 nan 0.000 0.474 85 P HA -0.010 nan 4.420 nan 0.000 0.218 85 P C -0.283 176.988 177.300 -0.047 0.000 1.152 85 P CA 0.832 63.908 63.100 -0.041 0.000 0.826 85 P CB 0.436 32.112 31.700 -0.039 0.000 0.790 86 T N -0.184 114.354 114.554 -0.027 0.000 2.841 86 T HA 0.504 4.854 4.350 0.000 0.000 0.283 86 T C -0.786 173.910 174.700 -0.005 0.000 1.000 86 T CA -0.490 61.599 62.100 -0.019 0.000 0.977 86 T CB 2.028 70.888 68.868 -0.012 0.000 0.979 86 T HN -0.404 nan 8.240 nan 0.000 0.446 87 V N 2.216 122.130 119.914 0.001 0.000 2.588 87 V HA 0.669 4.789 4.120 0.000 0.000 0.304 87 V C -0.231 175.875 176.094 0.021 0.000 1.042 87 V CA -0.690 61.617 62.300 0.013 0.000 0.877 87 V CB 2.102 33.936 31.823 0.020 0.000 0.996 87 V HN 0.910 nan 8.190 nan 0.000 0.425 88 S N 4.317 120.030 115.700 0.022 0.000 2.454 88 S HA 0.626 5.096 4.470 0.000 0.000 0.306 88 S C 0.369 174.991 174.600 0.037 0.000 1.100 88 S CA -0.643 57.573 58.200 0.028 0.000 1.087 88 S CB 1.057 64.268 63.200 0.019 0.000 1.019 88 S HN 0.603 nan 8.310 nan 0.000 0.480 89 L N 3.916 125.172 121.223 0.056 0.000 2.693 89 L HA 0.392 4.732 4.340 0.000 0.000 0.235 89 L C 1.573 178.477 176.870 0.056 0.000 1.127 89 L CA -0.087 54.798 54.840 0.076 0.000 0.914 89 L CB -0.562 41.591 42.059 0.156 0.000 1.193 89 L HN 0.935 nan 8.230 nan 0.000 0.502 90 G N 1.353 110.178 108.800 0.041 0.000 2.390 90 G HA2 -0.150 3.810 3.960 0.000 0.000 0.299 90 G HA3 -0.150 3.810 3.960 0.000 0.000 0.299 90 G C 0.885 175.807 174.900 0.038 0.000 1.002 90 G CA 0.501 45.618 45.100 0.028 0.000 0.979 90 G HN 0.843 nan 8.290 nan 0.000 0.513 91 G N -1.275 107.564 108.800 0.065 0.000 2.370 91 G HA2 -0.106 3.854 3.960 0.000 0.000 0.268 91 G HA3 -0.106 3.854 3.960 0.000 0.000 0.268 91 G C 0.140 175.122 174.900 0.137 0.000 1.122 91 G CA 0.127 45.273 45.100 0.076 0.000 0.963 91 G HN 1.681 nan 8.290 nan 0.000 0.500 92 F N 1.250 121.184 119.950 -0.026 0.000 2.462 92 F HA 0.380 4.907 4.527 0.000 0.000 0.360 92 F C 0.720 176.492 175.800 -0.046 0.000 1.134 92 F CA -0.731 57.251 58.000 -0.030 0.000 1.148 92 F CB 0.357 39.340 39.000 -0.028 0.000 1.147 92 F HN 0.299 nan 8.300 nan 0.000 0.550 93 E N 6.737 127.173 120.200 0.395 0.000 2.283 93 E HA 0.412 4.762 4.350 0.000 0.000 0.278 93 E C -0.655 176.016 176.600 0.118 0.000 1.027 93 E CA -0.410 56.084 56.400 0.157 0.000 0.843 93 E CB 1.991 31.756 29.700 0.107 0.000 1.062 93 E HN 0.586 nan 8.360 nan 0.000 0.401 94 I N 1.801 122.338 120.570 -0.056 0.000 2.582 94 I HA 0.193 4.363 4.170 0.000 0.000 0.292 94 I C -0.358 175.741 176.117 -0.031 0.000 1.066 94 I CA -0.727 60.520 61.300 -0.089 0.000 1.053 94 I CB 2.399 40.244 38.000 -0.259 0.000 1.241 94 I HN 0.352 nan 8.210 nan 0.000 0.421 95 T N 6.595 121.162 114.554 0.021 0.000 2.771 95 T HA 0.323 4.673 4.350 0.000 0.000 0.291 95 T C -2.304 172.435 174.700 0.064 0.000 0.954 95 T CA -1.065 61.071 62.100 0.060 0.000 1.045 95 T CB 0.784 69.695 68.868 0.071 0.000 0.917 95 T HN 0.343 nan 8.240 nan 0.000 0.484 96 P HA 0.291 nan 4.420 nan 0.000 0.272 96 P C -2.421 174.910 177.300 0.052 0.000 1.240 96 P CA -1.402 61.762 63.100 0.106 0.000 0.791 96 P CB -0.420 31.372 31.700 0.152 0.000 0.978 97 P HA 0.224 nan 4.420 nan 0.000 0.276 97 P C -0.957 176.377 177.300 0.056 0.000 1.244 97 P CA -0.178 62.944 63.100 0.038 0.000 0.801 97 P CB 1.055 32.762 31.700 0.010 0.000 1.006 98 V N 1.655 121.619 119.914 0.083 0.000 3.007 98 V HA 0.545 4.665 4.120 0.000 0.000 0.311 98 V C -1.269 174.826 176.094 0.002 0.000 1.120 98 V CA -0.742 61.572 62.300 0.024 0.000 0.980 98 V CB 2.372 34.180 31.823 -0.025 0.000 1.033 98 V HN 0.317 nan 8.190 nan 0.000 0.429 99 V N 6.056 125.927 119.914 -0.071 0.000 2.628 99 V HA 0.584 4.704 4.120 0.000 0.000 0.306 99 V C -0.461 175.588 176.094 -0.076 0.000 1.045 99 V CA -0.627 61.569 62.300 -0.173 0.000 0.905 99 V CB 1.790 33.421 31.823 -0.319 0.000 0.997 99 V HN 0.798 nan 8.190 nan 0.000 0.436 100 L N 5.797 127.017 121.223 -0.005 0.000 2.343 100 L HA 0.727 5.067 4.340 0.000 0.000 0.278 100 L C -0.094 176.804 176.870 0.046 0.000 0.996 100 L CA -0.538 54.332 54.840 0.050 0.000 0.831 100 L CB 1.548 43.698 42.059 0.152 0.000 1.232 100 L HN 0.797 nan 8.230 nan 0.000 0.413 101 R N 2.535 123.047 120.500 0.019 0.000 2.888 101 R HA 0.735 5.075 4.340 0.000 0.000 0.264 101 R C -1.590 174.732 176.300 0.036 0.000 1.045 101 R CA -1.033 55.085 56.100 0.029 0.000 0.962 101 R CB 1.747 32.053 30.300 0.009 0.000 1.210 101 R HN 0.278 nan 8.270 nan 0.000 0.479 102 L N 2.286 123.536 121.223 0.044 0.000 2.272 102 L HA 0.309 4.649 4.340 0.000 0.000 0.284 102 L C 1.183 178.073 176.870 0.033 0.000 1.045 102 L CA -0.014 54.856 54.840 0.051 0.000 0.842 102 L CB 1.173 43.274 42.059 0.070 0.000 1.224 102 L HN 0.896 nan 8.230 nan 0.000 0.430 103 K N 3.022 123.437 120.400 0.026 0.000 2.026 103 K HA -0.064 4.256 4.320 0.000 0.000 0.208 103 K C 0.284 176.885 176.600 0.003 0.000 1.048 103 K CA 1.513 57.808 56.287 0.014 0.000 0.929 103 K CB 0.143 32.652 32.500 0.014 0.000 0.713 103 K HN 0.734 nan 8.250 nan 0.000 0.439 104 C N -1.856 117.441 119.300 -0.006 0.000 2.985 104 C HA 0.853 5.313 4.460 0.000 0.000 0.314 104 C C -0.028 174.903 174.990 -0.099 0.000 1.215 104 C CA -0.055 58.938 59.018 -0.042 0.000 1.414 104 C CB 1.023 28.736 27.740 -0.044 0.000 1.842 104 C HN 0.780 nan 8.230 nan 0.000 0.477 105 G N 2.254 110.946 108.800 -0.180 0.000 2.408 105 G HA2 0.407 4.367 3.960 0.000 0.000 0.682 105 G HA3 0.407 4.367 3.960 0.000 0.000 0.682 105 G C -0.033 174.774 174.900 -0.154 0.000 1.303 105 G CA 0.358 45.192 45.100 -0.444 0.000 0.966 105 G HN 2.325 nan 8.290 nan 0.000 0.560 106 S N -1.038 114.637 115.700 -0.041 0.000 2.787 106 S HA 0.578 5.048 4.470 0.000 0.000 0.255 106 S C 1.806 176.509 174.600 0.172 0.000 1.051 106 S CA 1.091 59.340 58.200 0.082 0.000 1.124 106 S CB 0.607 63.829 63.200 0.037 0.000 1.104 106 S HN 2.898 nan 8.310 nan 0.000 0.623 107 G N 3.064 112.088 108.800 0.374 0.000 2.575 107 G HA2 -0.208 3.752 3.960 0.000 0.000 0.267 107 G HA3 -0.208 3.752 3.960 0.000 0.000 0.267 107 G C -2.771 172.153 174.900 0.040 0.000 1.264 107 G CA -0.300 44.861 45.100 0.102 0.000 0.935 107 G HN 0.504 nan 8.290 nan 0.000 0.568 108 P HA 0.362 nan 4.420 nan 0.000 0.265 108 P C -0.377 176.781 177.300 -0.236 0.000 1.187 108 P CA 0.220 63.275 63.100 -0.076 0.000 0.766 108 P CB 1.011 32.690 31.700 -0.036 0.000 0.820 109 V N 4.316 124.128 119.914 -0.170 0.000 2.447 109 V HA 0.194 4.314 4.120 0.000 0.000 0.292 109 V C 0.082 176.130 176.094 -0.077 0.000 1.021 109 V CA -0.655 61.517 62.300 -0.214 0.000 0.850 109 V CB 0.877 32.640 31.823 -0.100 0.000 1.005 109 V HN 0.578 nan 8.190 nan 0.000 0.426 110 H N 4.778 123.796 119.070 -0.087 0.000 2.511 110 H HA 0.627 5.183 4.556 0.000 0.000 0.346 110 H C -0.302 174.973 175.328 -0.088 0.000 1.128 110 H CA -0.800 55.189 56.048 -0.098 0.000 1.342 110 H CB 1.522 31.227 29.762 -0.094 0.000 1.470 110 H HN 0.467 nan 8.280 nan 0.000 0.546 111 I N 2.044 122.622 120.570 0.013 0.000 2.500 111 I HA 0.122 4.292 4.170 0.000 0.000 0.286 111 I C 0.278 176.359 176.117 -0.060 0.000 1.063 111 I CA -0.550 60.747 61.300 -0.005 0.000 1.062 111 I CB 1.604 39.616 38.000 0.021 0.000 1.223 111 I HN 0.553 nan 8.210 nan 0.000 0.435 112 S N 4.589 120.293 115.700 0.006 0.000 2.718 112 S HA 1.010 5.480 4.470 0.000 0.000 0.292 112 S C 0.063 174.761 174.600 0.163 0.000 1.125 112 S CA -0.045 58.161 58.200 0.011 0.000 1.013 112 S CB 2.342 65.546 63.200 0.008 0.000 1.192 112 S HN 1.072 nan 8.310 nan 0.000 0.535 113 G N -0.587 108.320 108.800 0.179 0.000 2.362 113 G HA2 0.339 4.299 3.960 0.000 0.000 0.288 113 G HA3 0.339 4.299 3.960 0.000 0.000 0.288 113 G C -2.240 172.780 174.900 0.201 0.000 1.305 113 G CA -0.903 44.309 45.100 0.186 0.000 0.910 113 G HN 0.833 nan 8.290 nan 0.000 0.518 114 Q N -0.746 119.124 119.800 0.117 0.000 2.399 114 Q HA 0.567 4.907 4.340 0.000 0.000 0.276 114 Q C -1.252 174.837 176.000 0.148 0.000 1.098 114 Q CA -1.064 54.833 55.803 0.155 0.000 0.827 114 Q CB 2.679 31.479 28.738 0.104 0.000 1.386 114 Q HN 0.541 nan 8.270 nan 0.000 0.443 115 H N 1.760 120.950 119.070 0.201 0.000 2.725 115 H HA 0.373 4.929 4.556 0.000 0.000 0.283 115 H C -1.301 174.216 175.328 0.316 0.000 1.110 115 H CA -0.536 55.673 56.048 0.268 0.000 1.289 115 H CB -0.045 29.977 29.762 0.433 0.000 1.400 115 H HN 0.489 nan 8.280 nan 0.000 0.493 116 L N 4.823 126.311 121.223 0.442 0.000 2.349 116 L HA 0.375 4.716 4.340 0.000 0.000 0.275 116 L C -0.028 177.027 176.870 0.309 0.000 1.115 116 L CA -0.661 54.353 54.840 0.290 0.000 0.820 116 L CB 1.314 43.470 42.059 0.162 0.000 1.135 116 L HN 0.221 nan 8.230 nan 0.000 0.445 117 V N 2.398 122.418 119.914 0.176 0.000 2.789 117 V HA 0.615 4.736 4.120 0.000 0.000 0.311 117 V C 0.469 176.524 176.094 -0.064 0.000 1.073 117 V CA -0.589 61.714 62.300 0.004 0.000 0.921 117 V CB 1.951 33.787 31.823 0.021 0.000 1.009 117 V HN 1.048 nan 8.190 nan 0.000 0.426 118 A N 0.000 122.704 122.820 -0.193 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 118 A CB 0.000 18.912 19.000 -0.146 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486