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 2r53_1_A DATA FIRST_RESID 26 DATA SEQUENCE KRLKAcRKHE LYVSFQDLGW QDWIIAPKGY AANYcDGEcS FPLNAHMNAT DATA SEQUENCE NHAIVQTLVH LMNPEYVPKP CcAPTKLNAI SVLYFDDNSN VILKKYRNMV DATA SEQUENCE VRAcGcH 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.607 176.600 0.012 0.000 0.988 26 K CA 0.000 56.297 56.287 0.017 0.000 0.838 26 K CB 0.000 32.510 32.500 0.017 0.000 1.064 27 R N 0.327 120.830 120.500 0.006 0.000 2.061 27 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 27 R C 1.210 177.505 176.300 -0.009 0.000 1.140 27 R CA 1.286 57.385 56.100 -0.001 0.000 0.940 27 R CB -0.144 30.153 30.300 -0.006 0.000 0.839 27 R HN 0.308 nan 8.270 nan 0.000 0.429 28 L N 0.700 121.915 121.223 -0.013 0.000 2.769 28 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 28 L C 1.452 178.317 176.870 -0.007 0.000 1.163 28 L CA 0.744 55.568 54.840 -0.027 0.000 0.962 28 L CB 0.190 42.219 42.059 -0.049 0.000 1.258 28 L HN -0.020 nan 8.230 nan 0.000 0.513 29 K N -0.723 119.684 120.400 0.012 0.000 2.358 29 K HA 0.346 4.667 4.320 -0.000 0.000 0.197 29 K C 0.727 177.347 176.600 0.034 0.000 1.025 29 K CA 0.190 56.495 56.287 0.030 0.000 1.104 29 K CB 0.542 33.056 32.500 0.023 0.000 0.855 29 K HN 0.219 nan 8.250 nan 0.000 0.531 30 A N 0.631 123.466 122.820 0.024 0.000 2.257 30 A HA 0.192 4.512 4.320 -0.000 0.000 0.289 30 A C -0.322 177.279 177.584 0.027 0.000 1.095 30 A CA -0.563 51.483 52.037 0.016 0.000 0.836 30 A CB 0.467 19.472 19.000 0.008 0.000 1.111 30 A HN 0.422 nan 8.150 nan 0.000 0.497 31 c N 1.564 120.168 118.600 0.006 0.000 2.519 31 c HA 0.443 5.013 4.570 -0.000 0.000 0.402 31 c C 0.760 174.859 174.090 0.014 0.000 1.475 31 c CA 0.345 56.675 56.329 0.002 0.000 1.504 31 c CB -2.205 40.279 42.510 -0.044 0.000 2.454 31 c HN 0.916 nan 8.230 nan 0.000 0.615 32 R N 4.213 124.749 120.500 0.061 0.000 2.747 32 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 32 R C -1.541 174.828 176.300 0.116 0.000 1.032 32 R CA -1.025 55.104 56.100 0.048 0.000 0.896 32 R CB 0.863 31.163 30.300 0.000 0.000 1.253 32 R HN 0.618 nan 8.270 nan 0.000 0.461 33 K N 1.295 121.718 120.400 0.038 0.000 2.249 33 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 33 K C -1.005 175.582 176.600 -0.022 0.000 1.033 33 K CA -0.287 56.008 56.287 0.013 0.000 0.946 33 K CB 0.619 33.102 32.500 -0.029 0.000 1.005 33 K HN 0.640 nan 8.250 nan 0.000 0.469 34 H N 2.116 120.941 119.070 -0.407 0.000 2.622 34 H HA 0.164 4.720 4.556 -0.000 0.000 0.363 34 H C -0.586 174.463 175.328 -0.466 0.000 1.151 34 H CA -1.109 54.625 56.048 -0.523 0.000 1.184 34 H CB 1.732 30.930 29.762 -0.940 0.000 1.643 34 H HN 0.572 nan 8.280 nan 0.000 0.531 35 E N 2.051 122.152 120.200 -0.165 0.000 2.338 35 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 35 E C -0.707 175.889 176.600 -0.008 0.000 1.029 35 E CA -0.431 55.923 56.400 -0.076 0.000 0.872 35 E CB 1.655 31.329 29.700 -0.043 0.000 1.015 35 E HN 0.232 nan 8.360 nan 0.000 0.417 36 L N 3.908 125.152 121.223 0.035 0.000 2.639 36 L HA 0.259 4.599 4.340 -0.000 0.000 0.264 36 L C -1.934 174.933 176.870 -0.005 0.000 0.948 36 L CA -0.677 54.216 54.840 0.089 0.000 0.912 36 L CB 1.368 43.562 42.059 0.226 0.000 1.294 36 L HN 0.443 nan 8.230 nan 0.000 0.412 37 Y N 4.729 124.952 120.300 -0.128 0.000 2.330 37 Y HA 0.770 5.320 4.550 -0.000 0.000 0.336 37 Y C -0.954 174.773 175.900 -0.289 0.000 1.036 37 Y CA -0.410 57.557 58.100 -0.221 0.000 1.125 37 Y CB 1.587 39.954 38.460 -0.156 0.000 1.194 37 Y HN 0.410 nan 8.280 nan 0.000 0.469 38 V N 5.482 124.754 119.914 -1.070 0.000 2.495 38 V HA 0.348 4.468 4.120 -0.000 0.000 0.298 38 V C -0.451 175.055 176.094 -0.980 0.000 1.031 38 V CA -0.840 60.953 62.300 -0.845 0.000 0.871 38 V CB 1.658 32.969 31.823 -0.853 0.000 0.988 38 V HN 0.803 nan 8.190 nan 0.000 0.432 39 S N 3.572 118.964 115.700 -0.514 0.000 2.480 39 S HA 0.451 4.921 4.470 -0.000 0.000 0.286 39 S C 0.765 175.190 174.600 -0.292 0.000 1.180 39 S CA -0.434 57.550 58.200 -0.360 0.000 1.075 39 S CB 0.463 63.625 63.200 -0.063 0.000 0.996 39 S HN 0.429 nan 8.310 nan 0.000 0.487 40 F N 2.905 122.773 119.950 -0.135 0.000 2.269 40 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 40 F C 2.534 178.294 175.800 -0.066 0.000 1.082 40 F CA 1.215 59.079 58.000 -0.226 0.000 1.360 40 F CB -0.642 38.302 39.000 -0.094 0.000 1.041 40 F HN 0.715 nan 8.300 nan 0.000 0.512 41 Q N 0.246 120.159 119.800 0.189 0.000 2.170 41 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 41 Q C 1.282 177.343 176.000 0.101 0.000 0.976 41 Q CA 1.560 57.466 55.803 0.173 0.000 0.858 41 Q CB -0.064 28.758 28.738 0.139 0.000 0.907 41 Q HN 0.303 nan 8.270 nan 0.000 0.433 42 D N -0.172 120.244 120.400 0.026 0.000 2.347 42 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 42 D C 1.176 177.465 176.300 -0.018 0.000 0.976 42 D CA 0.491 54.488 54.000 -0.005 0.000 0.884 42 D CB 0.388 41.159 40.800 -0.047 0.000 0.915 42 D HN 0.250 nan 8.370 nan 0.000 0.526 43 L N -0.844 120.352 121.223 -0.044 0.000 2.463 43 L HA 0.269 4.609 4.340 -0.000 0.000 0.219 43 L C 1.615 178.616 176.870 0.219 0.000 1.088 43 L CA 0.589 55.373 54.840 -0.094 0.000 0.849 43 L CB 0.113 41.810 42.059 -0.603 0.000 1.012 43 L HN 0.121 nan 8.230 nan 0.000 0.468 44 G N -2.303 106.694 108.800 0.328 0.000 2.141 44 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.164 44 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.164 44 G C 0.374 175.624 174.900 0.582 0.000 1.009 44 G CA -0.260 45.078 45.100 0.398 0.000 0.677 44 G HN 0.353 nan 8.290 nan 0.000 0.508 45 W N 0.552 121.914 121.300 0.104 0.000 3.305 45 W HA 0.219 4.879 4.660 -0.000 0.000 0.392 45 W C 1.825 178.522 176.519 0.296 0.000 1.121 45 W CA 0.134 57.600 57.345 0.201 0.000 1.909 45 W CB 0.322 29.958 29.460 0.293 0.000 1.065 45 W HN 0.546 nan 8.180 nan 0.000 0.714 46 Q N 1.057 121.108 119.800 0.419 0.000 2.133 46 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 46 Q C 0.675 176.844 176.000 0.281 0.000 0.991 46 Q CA 2.351 58.336 55.803 0.303 0.000 0.867 46 Q CB 0.155 29.015 28.738 0.203 0.000 0.911 46 Q HN 0.149 nan 8.270 nan 0.000 0.417 47 D N -2.004 118.563 120.400 0.278 0.000 2.479 47 D HA 0.002 4.642 4.640 -0.000 0.000 0.216 47 D C 0.758 177.268 176.300 0.351 0.000 1.110 47 D CA 0.251 54.403 54.000 0.254 0.000 0.841 47 D CB 0.030 40.928 40.800 0.163 0.000 1.040 47 D HN 0.534 nan 8.370 nan 0.000 0.505 48 W N 0.771 122.136 121.300 0.109 0.000 3.114 48 W HA 0.369 5.029 4.660 -0.000 0.000 0.279 48 W C -0.297 176.340 176.519 0.196 0.000 1.277 48 W CA -0.418 57.007 57.345 0.133 0.000 1.630 48 W CB -0.572 28.878 29.460 -0.018 0.000 1.087 48 W HN -0.200 nan 8.180 nan 0.000 0.637 49 I N 2.020 122.694 120.570 0.173 0.000 2.396 49 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 49 I C 1.028 177.200 176.117 0.092 0.000 0.999 49 I CA -0.501 60.788 61.300 -0.017 0.000 1.310 49 I CB 1.138 39.242 38.000 0.173 0.000 1.404 49 I HN -0.087 nan 8.210 nan 0.000 0.496 50 I N 6.110 126.677 120.570 -0.004 0.000 2.729 50 I HA 0.411 4.581 4.170 -0.000 0.000 0.256 50 I C 0.551 176.704 176.117 0.060 0.000 1.115 50 I CA 0.457 61.761 61.300 0.006 0.000 1.446 50 I CB 0.016 37.917 38.000 -0.164 0.000 1.176 50 I HN 0.687 nan 8.210 nan 0.000 0.446 51 A N 0.589 123.445 122.820 0.061 0.000 2.590 51 A HA 0.530 4.850 4.320 -0.000 0.000 0.296 51 A C -2.763 174.917 177.584 0.160 0.000 1.050 51 A CA -0.843 51.270 52.037 0.128 0.000 0.697 51 A CB 0.492 19.539 19.000 0.078 0.000 1.277 51 A HN -0.157 nan 8.150 nan 0.000 0.411 52 P HA 0.339 nan 4.420 nan 0.000 0.289 52 P C -0.187 177.373 177.300 0.432 0.000 1.299 52 P CA -0.070 63.203 63.100 0.290 0.000 0.766 52 P CB 0.733 32.589 31.700 0.260 0.000 1.226 53 K N -1.255 119.334 120.400 0.315 0.000 2.367 53 K HA 0.341 4.661 4.320 -0.000 0.000 0.194 53 K C 1.079 177.714 176.600 0.057 0.000 1.027 53 K CA 0.297 56.779 56.287 0.326 0.000 1.075 53 K CB 0.147 32.779 32.500 0.220 0.000 0.845 53 K HN 0.728 nan 8.250 nan 0.000 0.529 54 G N 0.480 109.155 108.800 -0.208 0.000 2.488 54 G HA2 0.454 4.414 3.960 -0.000 0.000 0.301 54 G HA3 0.454 4.414 3.960 -0.000 0.000 0.301 54 G C -2.044 172.541 174.900 -0.525 0.000 1.339 54 G CA -0.757 43.867 45.100 -0.794 0.000 0.803 54 G HN 0.051 nan 8.290 nan 0.000 0.482 55 Y N -2.552 117.129 120.300 -1.032 0.000 2.624 55 Y HA 0.784 5.334 4.550 -0.000 0.000 0.334 55 Y C -0.279 175.316 175.900 -0.508 0.000 1.155 55 Y CA -1.495 56.308 58.100 -0.496 0.000 1.046 55 Y CB 1.240 39.547 38.460 -0.255 0.000 1.316 55 Y HN 1.267 nan 8.280 nan 0.000 0.457 56 A N 1.558 124.294 122.820 -0.139 0.000 2.666 56 A HA 0.638 4.958 4.320 -0.000 0.000 0.312 56 A C 1.002 178.519 177.584 -0.113 0.000 1.471 56 A CA 0.067 52.040 52.037 -0.107 0.000 1.134 56 A CB -0.749 18.302 19.000 0.086 0.000 1.129 56 A HN 1.418 nan 8.150 nan 0.000 0.539 57 A N 3.026 125.617 122.820 -0.381 0.000 1.929 57 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 57 A C 1.091 178.681 177.584 0.011 0.000 1.176 57 A CA 1.010 52.976 52.037 -0.119 0.000 0.628 57 A CB -0.512 18.334 19.000 -0.257 0.000 0.816 57 A HN 0.888 nan 8.150 nan 0.000 0.444 58 N N -2.924 115.774 118.700 -0.004 0.000 6.841 58 N HA -0.165 4.575 4.740 -0.000 0.000 0.420 58 N C -0.459 175.140 175.510 0.149 0.000 0.944 58 N CA 1.706 54.775 53.050 0.031 0.000 1.444 58 N CB -0.964 37.521 38.487 -0.003 0.000 0.807 58 N HN 1.199 nan 8.380 nan 0.000 0.332 59 Y N -3.958 116.346 120.300 0.006 0.000 2.687 59 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 59 Y C -1.319 174.565 175.900 -0.026 0.000 1.189 59 Y CA -1.337 56.749 58.100 -0.023 0.000 1.097 59 Y CB 0.398 38.822 38.460 -0.061 0.000 1.342 59 Y HN 0.755 nan 8.280 nan 0.000 0.461 60 c N 2.404 121.100 118.600 0.159 0.000 2.365 60 c HA 0.823 5.393 4.570 -0.000 0.000 0.351 60 c C -0.576 173.545 174.090 0.052 0.000 1.240 60 c CA 0.213 56.571 56.329 0.048 0.000 2.062 60 c CB 0.607 43.131 42.510 0.024 0.000 2.387 60 c HN 0.768 nan 8.230 nan 0.000 0.537 61 D N -0.510 119.840 120.400 -0.083 0.000 2.648 61 D HA 0.623 5.263 4.640 -0.000 0.000 0.244 61 D C -0.538 175.738 176.300 -0.040 0.000 1.244 61 D CA 0.871 54.800 54.000 -0.119 0.000 0.772 61 D CB 1.940 42.589 40.800 -0.251 0.000 1.379 61 D HN 1.185 nan 8.370 nan 0.000 0.428 62 G N 1.123 109.915 108.800 -0.013 0.000 2.402 62 G HA2 0.140 4.100 3.960 -0.000 0.000 0.666 62 G HA3 0.140 4.100 3.960 -0.000 0.000 0.666 62 G C -1.061 173.834 174.900 -0.008 0.000 1.402 62 G CA -0.892 44.224 45.100 0.026 0.000 0.920 62 G HN 0.462 nan 8.290 nan 0.000 0.651 63 E N -0.920 119.275 120.200 -0.008 0.000 2.383 63 E HA 0.417 4.767 4.350 -0.000 0.000 0.264 63 E C -0.195 176.376 176.600 -0.048 0.000 1.050 63 E CA -0.037 56.344 56.400 -0.031 0.000 0.896 63 E CB 1.102 30.790 29.700 -0.021 0.000 0.982 63 E HN 0.494 nan 8.360 nan 0.000 0.424 64 c N 3.148 121.700 118.600 -0.080 0.000 2.271 64 c HA 0.549 5.119 4.570 -0.000 0.000 0.323 64 c C -0.204 173.799 174.090 -0.144 0.000 1.245 64 c CA -0.332 55.933 56.329 -0.107 0.000 1.548 64 c CB -0.991 41.448 42.510 -0.118 0.000 2.214 64 c HN 0.711 nan 8.230 nan 0.000 0.477 65 S N 2.335 117.947 115.700 -0.147 0.000 2.615 65 S HA 0.685 5.155 4.470 -0.000 0.000 0.268 65 S C -0.950 173.554 174.600 -0.160 0.000 1.146 65 S CA -0.758 57.323 58.200 -0.198 0.000 0.818 65 S CB 0.236 63.395 63.200 -0.069 0.000 1.111 65 S HN 0.287 nan 8.310 nan 0.000 0.465 66 F N 2.859 122.821 119.950 0.020 0.000 2.595 66 F HA 0.382 4.909 4.527 0.000 0.000 0.359 66 F C -1.216 174.594 175.800 0.016 0.000 1.147 66 F CA -0.939 57.072 58.000 0.018 0.000 1.341 66 F CB -0.227 38.786 39.000 0.021 0.000 1.104 66 F HN 0.423 nan 8.300 nan 0.000 0.603 67 P HA 0.389 nan 4.420 nan 0.000 0.279 67 P C -1.144 176.269 177.300 0.189 0.000 1.239 67 P CA -0.161 63.088 63.100 0.250 0.000 0.789 67 P CB 1.276 33.059 31.700 0.138 0.000 0.933 68 L N 2.315 123.692 121.223 0.256 0.000 2.371 68 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 68 L C 0.036 176.988 176.870 0.137 0.000 1.006 68 L CA -0.755 54.168 54.840 0.139 0.000 0.818 68 L CB 2.280 44.382 42.059 0.073 0.000 1.354 68 L HN 0.375 nan 8.230 nan 0.000 0.415 69 N N 0.589 119.341 118.700 0.087 0.000 2.504 69 N HA 0.384 5.124 4.740 -0.000 0.000 0.280 69 N C 0.118 175.652 175.510 0.040 0.000 1.052 69 N CA -0.188 52.914 53.050 0.087 0.000 0.887 69 N CB 2.246 40.791 38.487 0.096 0.000 1.323 69 N HN 0.740 nan 8.380 nan 0.000 0.509 70 A N 2.714 125.515 122.820 -0.032 0.000 2.066 70 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 70 A C 0.995 178.449 177.584 -0.216 0.000 1.157 70 A CA 1.254 53.203 52.037 -0.146 0.000 0.670 70 A CB -0.496 18.358 19.000 -0.245 0.000 0.804 70 A HN 0.822 nan 8.150 nan 0.000 0.453 71 H N -1.791 117.310 119.070 0.051 0.000 2.551 71 H HA 0.278 4.834 4.556 -0.000 0.000 0.266 71 H C 1.183 176.535 175.328 0.041 0.000 0.964 71 H CA 0.439 56.512 56.048 0.042 0.000 1.180 71 H CB 0.102 29.885 29.762 0.035 0.000 1.408 71 H HN 0.366 nan 8.280 nan 0.000 0.563 72 M N -0.790 118.879 119.600 0.116 0.000 2.424 72 M HA 0.159 4.639 4.480 -0.000 0.000 0.243 72 M C 1.082 177.422 176.300 0.068 0.000 0.874 72 M CA -0.621 54.731 55.300 0.085 0.000 1.442 72 M CB 0.447 33.091 32.600 0.074 0.000 1.345 72 M HN 0.029 nan 8.290 nan 0.000 0.767 73 N N 0.379 119.112 118.700 0.055 0.000 2.396 73 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 73 N C 0.264 175.811 175.510 0.061 0.000 1.015 73 N CA 0.800 53.880 53.050 0.051 0.000 0.893 73 N CB -0.388 38.106 38.487 0.011 0.000 0.956 73 N HN 0.445 nan 8.380 nan 0.000 0.445 74 A N 0.292 123.146 122.820 0.056 0.000 2.261 74 A HA 0.580 4.900 4.320 -0.000 0.000 0.323 74 A C 0.551 178.189 177.584 0.091 0.000 1.107 74 A CA -0.393 51.686 52.037 0.070 0.000 0.883 74 A CB 0.824 19.841 19.000 0.029 0.000 1.251 74 A HN 0.206 nan 8.150 nan 0.000 0.502 75 T N -2.561 112.057 114.554 0.107 0.000 2.930 75 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 75 T C 0.548 175.273 174.700 0.043 0.000 1.052 75 T CA -0.406 61.732 62.100 0.064 0.000 1.017 75 T CB 1.078 69.994 68.868 0.079 0.000 1.137 75 T HN 0.546 nan 8.240 nan 0.000 0.511 76 N N -0.287 118.425 118.700 0.020 0.000 2.104 76 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 76 N C 1.840 177.370 175.510 0.033 0.000 1.024 76 N CA 0.999 54.059 53.050 0.017 0.000 0.853 76 N CB -0.313 38.179 38.487 0.009 0.000 1.008 76 N HN 0.654 nan 8.380 nan 0.000 0.424 77 H N 0.857 119.929 119.070 0.003 0.000 2.352 77 H HA -0.042 4.514 4.556 0.000 0.000 0.299 77 H C 1.878 177.212 175.328 0.010 0.000 1.097 77 H CA 1.701 57.754 56.048 0.008 0.000 1.311 77 H CB -0.046 29.716 29.762 -0.000 0.000 1.377 77 H HN 0.273 nan 8.280 nan 0.000 0.504 78 A N 0.888 123.774 122.820 0.111 0.000 1.972 78 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 78 A C 2.773 180.318 177.584 -0.064 0.000 1.169 78 A CA 1.195 53.260 52.037 0.046 0.000 0.635 78 A CB -0.638 18.398 19.000 0.061 0.000 0.810 78 A HN 0.437 nan 8.150 nan 0.000 0.446 79 I N -0.648 119.900 120.570 -0.035 0.000 2.202 79 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 79 I C 2.340 178.466 176.117 0.015 0.000 1.091 79 I CA 1.095 62.397 61.300 0.004 0.000 1.368 79 I CB -0.319 37.754 38.000 0.121 0.000 1.058 79 I HN 0.147 nan 8.210 nan 0.000 0.410 80 V N 0.530 120.418 119.914 -0.044 0.000 2.343 80 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 80 V C 2.466 178.506 176.094 -0.090 0.000 1.051 80 V CA 2.131 64.392 62.300 -0.065 0.000 1.036 80 V CB -0.761 30.980 31.823 -0.136 0.000 0.654 80 V HN 0.521 nan 8.190 nan 0.000 0.451 81 Q N -0.288 119.405 119.800 -0.178 0.000 2.084 81 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 81 Q C 2.236 178.227 176.000 -0.016 0.000 0.978 81 Q CA 2.249 57.994 55.803 -0.098 0.000 0.844 81 Q CB -0.208 28.487 28.738 -0.071 0.000 0.898 81 Q HN 0.651 nan 8.270 nan 0.000 0.426 82 T N 1.274 115.785 114.554 -0.071 0.000 2.720 82 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 82 T C 1.734 176.476 174.700 0.070 0.000 1.037 82 T CA 1.299 63.343 62.100 -0.092 0.000 1.144 82 T CB -0.170 68.443 68.868 -0.425 0.000 0.864 82 T HN 0.255 nan 8.240 nan 0.000 0.444 83 L N 0.570 121.866 121.223 0.122 0.000 2.056 83 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 83 L C 2.617 179.554 176.870 0.112 0.000 1.078 83 L CA 0.803 55.754 54.840 0.184 0.000 0.749 83 L CB -0.531 41.638 42.059 0.183 0.000 0.901 83 L HN 0.148 nan 8.230 nan 0.000 0.433 84 V N -0.739 119.226 119.914 0.086 0.000 2.515 84 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 84 V C 2.413 178.562 176.094 0.091 0.000 1.058 84 V CA 1.956 64.300 62.300 0.074 0.000 1.064 84 V CB -0.760 31.103 31.823 0.067 0.000 0.675 84 V HN 0.539 nan 8.190 nan 0.000 0.461 85 H N 0.326 119.416 119.070 0.033 0.000 2.353 85 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 85 H C 1.983 177.335 175.328 0.040 0.000 1.090 85 H CA 1.756 57.824 56.048 0.034 0.000 1.327 85 H CB -0.272 29.495 29.762 0.008 0.000 1.383 85 H HN 0.340 nan 8.280 nan 0.000 0.508 86 L N -0.458 120.727 121.223 -0.063 0.000 2.265 86 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 86 L C 2.220 179.036 176.870 -0.091 0.000 1.117 86 L CA 1.254 56.041 54.840 -0.088 0.000 0.782 86 L CB -0.247 41.859 42.059 0.077 0.000 0.914 86 L HN 0.451 nan 8.230 nan 0.000 0.441 87 M N -1.156 118.412 119.600 -0.054 0.000 2.534 87 M HA 0.037 4.517 4.480 -0.000 0.000 0.263 87 M C -0.219 176.050 176.300 -0.052 0.000 1.152 87 M CA 0.788 56.066 55.300 -0.038 0.000 1.145 87 M CB 0.363 32.959 32.600 -0.007 0.000 1.333 87 M HN 0.163 nan 8.290 nan 0.000 0.477 88 N N -0.419 118.247 118.700 -0.058 0.000 2.687 88 N HA 0.142 4.882 4.740 -0.000 0.000 0.275 88 N C -2.303 173.188 175.510 -0.032 0.000 1.789 88 N CA -0.887 52.149 53.050 -0.023 0.000 0.806 88 N CB 0.404 38.908 38.487 0.029 0.000 1.256 88 N HN -0.023 nan 8.380 nan 0.000 0.500 89 P HA -0.148 nan 4.420 nan 0.000 0.226 89 P C 0.039 177.350 177.300 0.018 0.000 1.146 89 P CA 1.270 64.200 63.100 -0.284 0.000 0.773 89 P CB 0.450 31.923 31.700 -0.378 0.000 0.772 90 E N -2.605 117.631 120.200 0.059 0.000 2.472 90 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 90 E C 1.449 178.150 176.600 0.169 0.000 1.033 90 E CA 0.243 56.704 56.400 0.102 0.000 0.886 90 E CB -0.408 29.342 29.700 0.083 0.000 0.944 90 E HN 0.258 nan 8.360 nan 0.000 0.492 91 Y N -0.087 120.228 120.300 0.025 0.000 2.464 91 Y HA 0.252 4.802 4.550 0.000 0.000 0.288 91 Y C 0.080 176.012 175.900 0.053 0.000 1.133 91 Y CA 0.165 58.284 58.100 0.031 0.000 1.223 91 Y CB 1.070 39.541 38.460 0.018 0.000 1.187 91 Y HN -0.264 nan 8.280 nan 0.000 0.539 92 V N 4.200 124.224 119.914 0.183 0.000 2.487 92 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 92 V C -2.405 173.825 176.094 0.227 0.000 1.028 92 V CA -2.047 60.337 62.300 0.140 0.000 0.860 92 V CB 1.581 33.502 31.823 0.163 0.000 0.991 92 V HN -0.009 nan 8.190 nan 0.000 0.427 93 P HA 0.333 nan 4.420 nan 0.000 0.278 93 P C -0.694 176.508 177.300 -0.163 0.000 1.266 93 P CA -0.659 62.444 63.100 0.004 0.000 0.807 93 P CB 1.265 32.947 31.700 -0.030 0.000 1.094 94 K N 0.985 121.125 120.400 -0.434 0.000 2.276 94 K HA 0.254 4.574 4.320 -0.000 0.000 0.259 94 K C -1.964 174.531 176.600 -0.175 0.000 1.001 94 K CA -1.197 54.848 56.287 -0.404 0.000 0.927 94 K CB -0.846 31.403 32.500 -0.419 0.000 0.969 94 K HN 0.391 nan 8.250 nan 0.000 0.490 95 P HA 0.042 nan 4.420 nan 0.000 0.273 95 P C -0.668 176.594 177.300 -0.065 0.000 1.250 95 P CA -0.620 62.451 63.100 -0.049 0.000 0.793 95 P CB 0.463 32.145 31.700 -0.030 0.000 1.011 96 C N -1.354 117.925 119.300 -0.034 0.000 2.562 96 C HA 0.616 5.076 4.460 -0.000 0.000 0.332 96 C C 0.251 175.202 174.990 -0.065 0.000 1.201 96 C CA -1.069 57.919 59.018 -0.049 0.000 1.803 96 C CB 0.859 28.578 27.740 -0.036 0.000 2.328 96 C HN 0.669 nan 8.230 nan 0.000 0.500 97 c N 3.261 121.818 118.600 -0.072 0.000 2.555 97 c HA 0.689 5.259 4.570 -0.000 0.000 0.385 97 c C 0.675 174.718 174.090 -0.078 0.000 1.296 97 c CA 1.025 57.297 56.329 -0.094 0.000 1.757 97 c CB -1.760 40.713 42.510 -0.062 0.000 2.445 97 c HN 1.321 nan 8.230 nan 0.000 0.571 98 A N 7.191 129.931 122.820 -0.134 0.000 2.569 98 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 98 A C -2.992 174.562 177.584 -0.050 0.000 1.136 98 A CA -1.348 50.659 52.037 -0.049 0.000 0.710 98 A CB 1.191 20.219 19.000 0.046 0.000 1.303 98 A HN 0.575 nan 8.150 nan 0.000 0.413 99 P HA 0.179 nan 4.420 nan 0.000 0.268 99 P C 0.657 178.031 177.300 0.122 0.000 1.204 99 P CA 0.510 63.644 63.100 0.057 0.000 0.768 99 P CB 0.791 32.530 31.700 0.066 0.000 0.842 100 T N -0.539 114.077 114.554 0.103 0.000 2.971 100 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 100 T C 0.330 175.084 174.700 0.090 0.000 1.022 100 T CA 0.106 62.296 62.100 0.151 0.000 0.980 100 T CB 0.273 69.220 68.868 0.132 0.000 1.044 100 T HN 0.285 nan 8.240 nan 0.000 0.501 101 K N 0.756 121.196 120.400 0.067 0.000 2.535 101 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 101 K C -2.069 174.563 176.600 0.052 0.000 0.942 101 K CA -0.822 55.498 56.287 0.054 0.000 0.798 101 K CB 1.772 34.299 32.500 0.045 0.000 1.267 101 K HN 0.167 nan 8.250 nan 0.000 0.434 102 L N 2.999 124.254 121.223 0.053 0.000 2.381 102 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 102 L C -0.526 176.377 176.870 0.055 0.000 0.997 102 L CA -0.927 53.948 54.840 0.058 0.000 0.818 102 L CB 2.344 44.440 42.059 0.061 0.000 1.310 102 L HN 0.675 nan 8.230 nan 0.000 0.416 103 N N 0.277 119.013 118.700 0.061 0.000 2.404 103 N HA 0.736 5.476 4.740 -0.000 0.000 0.297 103 N C -0.675 174.872 175.510 0.062 0.000 1.163 103 N CA -0.643 52.441 53.050 0.057 0.000 0.864 103 N CB 2.281 40.802 38.487 0.056 0.000 1.247 103 N HN 0.672 nan 8.380 nan 0.000 0.510 104 A N 0.738 123.590 122.820 0.054 0.000 2.246 104 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 104 A C -0.464 177.150 177.584 0.051 0.000 1.103 104 A CA -0.187 51.884 52.037 0.056 0.000 0.844 104 A CB 0.022 19.051 19.000 0.047 0.000 1.136 104 A HN 0.656 nan 8.150 nan 0.000 0.500 105 I N -2.966 117.636 120.570 0.053 0.000 2.722 105 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 105 I C -0.409 175.753 176.117 0.076 0.000 1.161 105 I CA -0.409 60.918 61.300 0.045 0.000 1.032 105 I CB 2.131 40.106 38.000 -0.042 0.000 1.244 105 I HN 0.239 nan 8.210 nan 0.000 0.421 106 S N 3.270 119.010 115.700 0.065 0.000 2.509 106 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 106 S C -0.382 174.267 174.600 0.082 0.000 1.118 106 S CA -0.658 57.568 58.200 0.044 0.000 1.074 106 S CB 1.855 65.059 63.200 0.008 0.000 1.038 106 S HN 0.911 nan 8.310 nan 0.000 0.498 107 V N 1.508 121.462 119.914 0.067 0.000 2.876 107 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 107 V C -1.016 175.076 176.094 -0.003 0.000 1.085 107 V CA -0.898 61.449 62.300 0.078 0.000 0.945 107 V CB 1.627 33.521 31.823 0.119 0.000 1.017 107 V HN 0.783 nan 8.190 nan 0.000 0.428 108 L N 5.413 126.606 121.223 -0.049 0.000 2.287 108 L HA 0.708 5.048 4.340 -0.000 0.000 0.287 108 L C -0.847 175.887 176.870 -0.227 0.000 1.022 108 L CA -0.516 54.218 54.840 -0.176 0.000 0.814 108 L CB 1.403 43.363 42.059 -0.165 0.000 1.217 108 L HN 1.014 nan 8.230 nan 0.000 0.420 109 Y N 2.148 122.174 120.300 -0.457 0.000 2.644 109 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 109 Y C -1.650 173.961 175.900 -0.483 0.000 1.119 109 Y CA -1.576 56.170 58.100 -0.589 0.000 1.060 109 Y CB 1.202 39.028 38.460 -1.057 0.000 1.294 109 Y HN 0.240 nan 8.280 nan 0.000 0.472 110 F N 2.210 122.115 119.950 -0.075 0.000 2.422 110 F HA 0.365 4.892 4.527 0.000 0.000 0.333 110 F C 0.072 175.985 175.800 0.188 0.000 1.095 110 F CA -0.516 57.480 58.000 -0.006 0.000 1.038 110 F CB 1.343 40.372 39.000 0.047 0.000 1.156 110 F HN 0.787 nan 8.300 nan 0.000 0.483 111 D N 0.351 120.980 120.400 0.381 0.000 2.595 111 D HA 0.082 4.722 4.640 -0.000 0.000 0.268 111 D C 0.372 176.793 176.300 0.203 0.000 1.181 111 D CA -0.535 53.657 54.000 0.320 0.000 1.085 111 D CB 0.170 41.107 40.800 0.228 0.000 1.186 111 D HN 0.521 nan 8.370 nan 0.000 0.621 112 D N -1.177 119.307 120.400 0.140 0.000 2.348 112 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 112 D C 0.221 176.543 176.300 0.037 0.000 0.970 112 D CA 0.271 54.314 54.000 0.070 0.000 0.889 112 D CB -0.353 40.479 40.800 0.053 0.000 0.912 112 D HN 0.211 nan 8.370 nan 0.000 0.524 113 N N 0.297 119.028 118.700 0.051 0.000 2.251 113 N HA -0.008 4.732 4.740 -0.000 0.000 0.217 113 N C 0.016 175.546 175.510 0.033 0.000 1.124 113 N CA 0.013 53.081 53.050 0.030 0.000 0.843 113 N CB 0.723 39.229 38.487 0.031 0.000 1.024 113 N HN -0.017 nan 8.380 nan 0.000 0.501 114 S N 0.292 116.012 115.700 0.034 0.000 3.382 114 S HA -0.163 4.307 4.470 -0.000 0.000 0.293 114 S C -0.151 174.605 174.600 0.259 0.000 1.262 114 S CA 0.178 58.401 58.200 0.039 0.000 0.969 114 S CB -1.350 61.819 63.200 -0.051 0.000 1.136 114 S HN 0.423 nan 8.310 nan 0.000 0.635 115 N N 1.221 120.035 118.700 0.190 0.000 2.520 115 N HA 0.239 4.979 4.740 -0.000 0.000 0.273 115 N C -0.127 175.403 175.510 0.033 0.000 1.155 115 N CA 0.075 53.181 53.050 0.095 0.000 0.967 115 N CB 1.311 39.809 38.487 0.018 0.000 1.092 115 N HN 0.178 nan 8.380 nan 0.000 0.457 116 V N 4.295 124.139 119.914 -0.117 0.000 2.406 116 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 116 V C 0.572 176.435 176.094 -0.386 0.000 1.043 116 V CA -0.392 61.682 62.300 -0.376 0.000 0.915 116 V CB 0.299 31.897 31.823 -0.375 0.000 0.988 116 V HN 0.445 nan 8.190 nan 0.000 0.466 117 I N 5.590 125.793 120.570 -0.611 0.000 2.474 117 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 117 I C -0.727 175.013 176.117 -0.628 0.000 1.005 117 I CA -0.806 60.106 61.300 -0.646 0.000 1.113 117 I CB 2.049 39.502 38.000 -0.912 0.000 1.289 117 I HN 0.403 nan 8.210 nan 0.000 0.436 118 L N 7.025 128.029 121.223 -0.365 0.000 2.296 118 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 118 L C -0.693 176.068 176.870 -0.182 0.000 1.023 118 L CA -0.006 54.690 54.840 -0.241 0.000 0.812 118 L CB 0.914 42.873 42.059 -0.166 0.000 1.223 118 L HN 0.516 nan 8.230 nan 0.000 0.421 119 K N 4.286 124.608 120.400 -0.131 0.000 2.378 119 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 119 K C -1.299 175.144 176.600 -0.262 0.000 0.931 119 K CA -0.856 55.321 56.287 -0.183 0.000 0.794 119 K CB 1.678 34.087 32.500 -0.151 0.000 1.181 119 K HN 0.601 nan 8.250 nan 0.000 0.425 120 K N 3.368 123.601 120.400 -0.279 0.000 2.213 120 K HA 0.239 4.559 4.320 -0.000 0.000 0.270 120 K C -1.539 174.889 176.600 -0.288 0.000 1.002 120 K CA -0.533 55.635 56.287 -0.197 0.000 0.868 120 K CB 0.646 33.089 32.500 -0.096 0.000 1.093 120 K HN 0.423 nan 8.250 nan 0.000 0.454 121 Y N 3.300 123.605 120.300 0.010 0.000 2.334 121 Y HA 0.324 4.874 4.550 -0.000 0.000 0.336 121 Y C 0.354 176.256 175.900 0.003 0.000 0.960 121 Y CA -0.680 57.427 58.100 0.012 0.000 1.164 121 Y CB 1.247 39.709 38.460 0.003 0.000 1.155 121 Y HN 0.405 nan 8.280 nan 0.000 0.478 122 R N 2.284 122.877 120.500 0.155 0.000 2.615 122 R HA 0.159 4.499 4.340 -0.000 0.000 0.270 122 R C 0.007 176.366 176.300 0.099 0.000 1.081 122 R CA -0.531 55.628 56.100 0.099 0.000 1.154 122 R CB 0.295 30.636 30.300 0.069 0.000 1.063 122 R HN 0.743 nan 8.270 nan 0.000 0.519 123 N N 1.349 120.095 118.700 0.076 0.000 2.688 123 N HA -0.192 4.548 4.740 -0.000 0.000 0.258 123 N C 0.060 175.617 175.510 0.079 0.000 1.016 123 N CA 0.843 53.936 53.050 0.072 0.000 0.747 123 N CB -0.327 38.199 38.487 0.065 0.000 0.895 123 N HN 0.579 nan 8.380 nan 0.000 0.543 124 M N -1.290 118.359 119.600 0.081 0.000 2.449 124 M HA 0.146 4.626 4.480 -0.000 0.000 0.262 124 M C 0.328 176.736 176.300 0.181 0.000 1.152 124 M CA 0.558 55.912 55.300 0.091 0.000 1.104 124 M CB 0.683 33.261 32.600 -0.037 0.000 1.416 124 M HN -0.074 nan 8.290 nan 0.000 0.519 125 V N 1.453 121.452 119.914 0.142 0.000 2.409 125 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 125 V C -0.037 176.118 176.094 0.100 0.000 1.020 125 V CA -0.910 61.481 62.300 0.152 0.000 0.848 125 V CB 2.359 34.269 31.823 0.145 0.000 0.990 125 V HN -0.127 nan 8.190 nan 0.000 0.430 126 V N 6.796 126.763 119.914 0.088 0.000 2.455 126 V HA 0.288 4.408 4.120 -0.000 0.000 0.273 126 V C 1.215 177.337 176.094 0.046 0.000 1.045 126 V CA -0.045 62.294 62.300 0.064 0.000 0.976 126 V CB 1.033 32.892 31.823 0.060 0.000 0.993 126 V HN 0.806 nan 8.190 nan 0.000 0.475 127 R N 3.106 123.631 120.500 0.041 0.000 2.167 127 R HA 0.464 4.804 4.340 -0.000 0.000 0.201 127 R C 0.385 176.697 176.300 0.019 0.000 1.024 127 R CA 0.819 56.937 56.100 0.030 0.000 1.053 127 R CB 0.743 31.064 30.300 0.034 0.000 0.987 127 R HN 0.703 nan 8.270 nan 0.000 0.493 128 A N 0.014 122.848 122.820 0.023 0.000 2.572 128 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 128 A C -1.019 176.572 177.584 0.011 0.000 1.072 128 A CA -0.599 51.447 52.037 0.014 0.000 0.691 128 A CB 1.465 20.477 19.000 0.020 0.000 1.291 128 A HN 0.198 nan 8.150 nan 0.000 0.404 129 c N -0.182 118.412 118.600 -0.010 0.000 2.779 129 c HA 1.032 5.602 4.570 -0.000 0.000 0.314 129 c C 0.694 174.726 174.090 -0.096 0.000 1.231 129 c CA -0.007 56.296 56.329 -0.045 0.000 1.652 129 c CB 1.525 44.015 42.510 -0.034 0.000 2.198 129 c HN 1.466 nan 8.230 nan 0.000 0.483 130 G N -0.436 108.224 108.800 -0.233 0.000 2.684 130 G HA2 0.580 4.540 3.960 -0.000 0.000 0.290 130 G HA3 0.580 4.540 3.960 -0.000 0.000 0.290 130 G C -1.616 172.984 174.900 -0.499 0.000 1.425 130 G CA -0.320 44.590 45.100 -0.316 0.000 0.822 130 G HN 0.829 nan 8.290 nan 0.000 0.482 131 c N 1.080 119.491 118.600 -0.315 0.000 2.303 131 c HA 0.655 5.225 4.570 -0.000 0.000 0.341 131 c C 0.461 174.496 174.090 -0.091 0.000 1.244 131 c CA -0.165 56.039 56.329 -0.209 0.000 1.765 131 c CB -1.764 40.683 42.510 -0.104 0.000 2.379 131 c HN 0.714 nan 8.230 nan 0.000 0.530 132 H N 0.000 119.064 119.070 -0.010 0.000 2.539 132 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 132 H CA 0.000 56.048 56.048 0.000 0.000 1.023 132 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496