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 2z0b_1_F DATA FIRST_RESID 8 DATA SEQUENCE PSQVAFEIRG TLLPGEVFAI CGSCDALGNW NPQNAVALLP ENDTGESXLW DATA SEQUENCE KATIVLSRGV SVQYRYFKGY FLEPKTXXXX CQVIVHKWET HLQPRSITPL DATA SEQUENCE ESEIIIDDGQ F 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.294 177.300 -0.010 0.000 1.155 8 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 8 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 9 S N 0.522 116.214 115.700 -0.013 0.000 2.478 9 S HA 0.429 4.899 4.470 0.000 0.000 0.312 9 S C -0.567 174.013 174.600 -0.033 0.000 1.094 9 S CA -0.638 57.547 58.200 -0.027 0.000 1.081 9 S CB 1.561 64.741 63.200 -0.032 0.000 1.007 9 S HN 0.538 nan 8.310 nan 0.000 0.475 10 Q N 3.362 123.137 119.800 -0.042 0.000 2.361 10 Q HA 0.406 4.746 4.340 0.000 0.000 0.250 10 Q C -1.348 174.598 176.000 -0.090 0.000 1.023 10 Q CA -0.296 55.479 55.803 -0.047 0.000 0.915 10 Q CB 0.373 29.088 28.738 -0.038 0.000 1.238 10 Q HN 0.482 nan 8.270 nan 0.000 0.451 11 V N 3.089 122.932 119.914 -0.118 0.000 2.417 11 V HA 0.607 4.727 4.120 0.000 0.000 0.291 11 V C -0.246 175.669 176.094 -0.297 0.000 1.024 11 V CA -0.844 61.286 62.300 -0.283 0.000 0.861 11 V CB 1.354 32.903 31.823 -0.457 0.000 0.985 11 V HN 0.835 nan 8.190 nan 0.000 0.436 12 A N 5.358 127.996 122.820 -0.303 0.000 2.252 12 A HA 0.812 5.132 4.320 0.000 0.000 0.309 12 A C -0.842 176.581 177.584 -0.268 0.000 1.285 12 A CA -0.223 51.709 52.037 -0.175 0.000 0.900 12 A CB -0.012 18.931 19.000 -0.095 0.000 1.157 12 A HN 0.626 nan 8.150 nan 0.000 0.536 13 F N 1.311 121.262 119.950 0.001 0.000 2.420 13 F HA 0.451 4.978 4.527 -0.000 0.000 0.342 13 F C 0.695 176.555 175.800 0.099 0.000 1.113 13 F CA 0.075 58.115 58.000 0.067 0.000 1.059 13 F CB 1.733 40.773 39.000 0.066 0.000 1.128 13 F HN 0.577 nan 8.300 nan 0.000 0.475 14 E N 3.480 123.822 120.200 0.237 0.000 2.266 14 E HA 0.678 5.028 4.350 0.000 0.000 0.268 14 E C -1.416 175.121 176.600 -0.106 0.000 0.879 14 E CA -0.966 55.471 56.400 0.062 0.000 0.762 14 E CB 3.288 33.001 29.700 0.022 0.000 1.199 14 E HN 0.424 nan 8.360 nan 0.000 0.422 15 I N 1.051 121.458 120.570 -0.271 0.000 2.918 15 I HA 0.359 4.529 4.170 0.000 0.000 0.301 15 I C -1.640 174.226 176.117 -0.418 0.000 1.312 15 I CA -0.385 60.618 61.300 -0.495 0.000 1.007 15 I CB 2.027 39.381 38.000 -1.077 0.000 1.281 15 I HN 0.440 nan 8.210 nan 0.000 0.440 16 R N 3.302 123.590 120.500 -0.353 0.000 2.803 16 R HA 0.948 5.288 4.340 0.000 0.000 0.276 16 R C -0.744 175.443 176.300 -0.189 0.000 0.978 16 R CA -0.879 55.104 56.100 -0.194 0.000 0.939 16 R CB 2.043 32.316 30.300 -0.045 0.000 1.179 16 R HN 0.942 nan 8.270 nan 0.000 0.472 17 G N -0.012 108.809 108.800 0.034 0.000 2.320 17 G HA2 0.161 4.121 3.960 0.000 0.000 0.297 17 G HA3 0.161 4.121 3.960 0.000 0.000 0.297 17 G C -1.079 173.993 174.900 0.286 0.000 1.344 17 G CA -0.783 44.447 45.100 0.216 0.000 0.851 17 G HN 0.581 nan 8.290 nan 0.000 0.567 18 T N -1.435 113.207 114.554 0.147 0.000 2.918 18 T HA 0.807 5.157 4.350 0.000 0.000 0.283 18 T C -0.043 174.552 174.700 -0.175 0.000 1.001 18 T CA -0.495 61.621 62.100 0.028 0.000 1.041 18 T CB 1.535 70.419 68.868 0.026 0.000 1.028 18 T HN 0.716 nan 8.240 nan 0.000 0.511 19 L N 0.868 121.970 121.223 -0.203 0.000 2.424 19 L HA 0.537 4.877 4.340 0.000 0.000 0.258 19 L C -0.405 176.356 176.870 -0.182 0.000 0.995 19 L CA -1.247 53.382 54.840 -0.351 0.000 0.821 19 L CB 2.086 43.814 42.059 -0.552 0.000 1.383 19 L HN 0.572 nan 8.230 nan 0.000 0.410 20 L N 1.521 122.637 121.223 -0.178 0.000 2.456 20 L HA 0.417 4.757 4.340 0.000 0.000 0.257 20 L C -2.088 174.745 176.870 -0.062 0.000 1.162 20 L CA -1.747 53.046 54.840 -0.077 0.000 0.808 20 L CB 0.425 42.465 42.059 -0.031 0.000 1.136 20 L HN 0.273 nan 8.230 nan 0.000 0.466 21 P HA 0.030 nan 4.420 nan 0.000 0.261 21 P C 0.624 177.978 177.300 0.091 0.000 1.183 21 P CA 0.827 63.947 63.100 0.034 0.000 0.761 21 P CB 0.538 32.264 31.700 0.043 0.000 0.785 22 G N 1.659 110.489 108.800 0.050 0.000 2.184 22 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 22 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 22 G C 0.179 174.961 174.900 -0.197 0.000 0.975 22 G CA -0.012 45.138 45.100 0.082 0.000 0.642 22 G HN 0.607 nan 8.290 nan 0.000 0.536 23 E N 0.054 119.986 120.200 -0.448 0.000 2.277 23 E HA 0.597 4.947 4.350 0.000 0.000 0.274 23 E C 0.457 176.698 176.600 -0.599 0.000 1.022 23 E CA -0.194 55.698 56.400 -0.846 0.000 0.853 23 E CB 1.666 30.882 29.700 -0.807 0.000 1.086 23 E HN 0.785 nan 8.360 nan 0.000 0.397 24 V N 0.136 119.674 119.914 -0.627 0.000 3.141 24 V HA 0.584 4.704 4.120 0.000 0.000 0.312 24 V C -0.845 174.707 176.094 -0.903 0.000 1.157 24 V CA -1.031 60.817 62.300 -0.752 0.000 1.041 24 V CB 1.157 32.805 31.823 -0.292 0.000 1.071 24 V HN 0.515 nan 8.190 nan 0.000 0.441 25 F N 1.125 120.538 119.950 -0.896 0.000 2.375 25 F HA 0.863 5.390 4.527 -0.000 0.000 0.333 25 F C 0.739 176.315 175.800 -0.374 0.000 1.104 25 F CA 0.505 58.143 58.000 -0.602 0.000 1.149 25 F CB 1.571 40.215 39.000 -0.593 0.000 1.190 25 F HN 1.005 nan 8.300 nan 0.000 0.533 26 A N 3.566 126.232 122.820 -0.257 0.000 2.539 26 A HA 0.760 5.080 4.320 0.000 0.000 0.296 26 A C -1.601 175.808 177.584 -0.293 0.000 1.073 26 A CA -0.683 51.110 52.037 -0.406 0.000 0.700 26 A CB 1.522 20.017 19.000 -0.843 0.000 1.296 26 A HN 0.782 nan 8.150 nan 0.000 0.405 27 I N 0.777 121.260 120.570 -0.146 0.000 2.474 27 I HA 0.659 4.829 4.170 0.000 0.000 0.294 27 I C -1.089 174.982 176.117 -0.076 0.000 1.005 27 I CA -0.566 60.645 61.300 -0.149 0.000 1.113 27 I CB 1.303 39.114 38.000 -0.314 0.000 1.289 27 I HN 0.782 nan 8.210 nan 0.000 0.436 28 C N 5.938 125.265 119.300 0.046 0.000 2.698 28 C HA 0.999 5.459 4.460 0.000 0.000 0.309 28 C C 0.022 174.856 174.990 -0.260 0.000 1.186 28 C CA 0.216 59.303 59.018 0.115 0.000 1.474 28 C CB 0.654 28.755 27.740 0.602 0.000 2.020 28 C HN 1.041 nan 8.230 nan 0.000 0.474 29 G N 1.545 109.961 108.800 -0.641 0.000 2.554 29 G HA2 0.439 4.399 3.960 0.000 0.000 0.306 29 G HA3 0.439 4.399 3.960 0.000 0.000 0.306 29 G C 0.304 174.443 174.900 -1.270 0.000 1.320 29 G CA 0.405 44.723 45.100 -1.303 0.000 0.800 29 G HN 1.348 nan 8.290 nan 0.000 0.481 30 S N -1.802 113.329 115.700 -0.947 0.000 2.660 30 S HA 0.180 4.650 4.470 0.000 0.000 0.228 30 S C 1.003 175.501 174.600 -0.170 0.000 0.966 30 S CA 0.659 58.607 58.200 -0.420 0.000 0.940 30 S CB -1.601 61.615 63.200 0.027 0.000 0.773 30 S HN 1.567 nan 8.310 nan 0.000 0.535 31 C N -1.308 117.878 119.300 -0.189 0.000 3.108 31 C HA 0.653 5.113 4.460 0.000 0.000 0.321 31 C C 1.138 176.083 174.990 -0.075 0.000 1.357 31 C CA -0.726 58.241 59.018 -0.085 0.000 1.562 31 C CB 1.067 28.773 27.740 -0.056 0.000 2.003 31 C HN 0.146 nan 8.230 nan 0.000 0.460 32 D N 0.745 121.125 120.400 -0.033 0.000 2.104 32 D HA -0.089 4.551 4.640 0.000 0.000 0.194 32 D C 2.261 178.547 176.300 -0.022 0.000 0.994 32 D CA 2.427 56.417 54.000 -0.016 0.000 0.830 32 D CB -0.543 40.257 40.800 -0.001 0.000 0.959 32 D HN 0.825 nan 8.370 nan 0.000 0.452 33 A N 0.016 122.819 122.820 -0.029 0.000 2.070 33 A HA -0.082 4.238 4.320 0.000 0.000 0.220 33 A C 2.074 179.626 177.584 -0.053 0.000 1.159 33 A CA 0.870 52.891 52.037 -0.027 0.000 0.656 33 A CB -0.385 18.604 19.000 -0.018 0.000 0.800 33 A HN 0.277 nan 8.150 nan 0.000 0.453 34 L N -1.831 119.333 121.223 -0.098 0.000 2.728 34 L HA 0.302 4.642 4.340 0.000 0.000 0.238 34 L C 1.444 178.256 176.870 -0.098 0.000 1.143 34 L CA 0.416 55.169 54.840 -0.145 0.000 0.937 34 L CB 0.158 42.054 42.059 -0.271 0.000 1.225 34 L HN 0.524 nan 8.230 nan 0.000 0.507 35 G N 0.246 109.019 108.800 -0.046 0.000 2.141 35 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 35 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 35 G C 0.355 175.262 174.900 0.011 0.000 0.982 35 G CA 0.038 45.147 45.100 0.014 0.000 0.662 35 G HN 0.428 nan 8.290 nan 0.000 0.527 36 N N -1.278 117.381 118.700 -0.069 0.000 2.725 36 N HA -0.237 4.503 4.740 0.000 0.000 0.251 36 N C 0.898 176.474 175.510 0.111 0.000 1.031 36 N CA 1.813 54.843 53.050 -0.033 0.000 0.720 36 N CB -1.662 36.851 38.487 0.043 0.000 0.930 36 N HN 1.282 nan 8.380 nan 0.000 0.543 37 W N -3.083 118.275 121.300 0.097 0.000 2.902 37 W HA -0.273 4.387 4.660 -0.000 0.000 0.278 37 W C 0.630 177.232 176.519 0.139 0.000 1.066 37 W CA 0.398 57.806 57.345 0.105 0.000 0.570 37 W CB -1.562 27.909 29.460 0.017 0.000 2.092 37 W HN 0.301 nan 8.180 nan 0.000 1.423 38 N N 0.766 119.639 118.700 0.289 0.000 2.462 38 N HA 0.242 4.982 4.740 0.000 0.000 0.242 38 N C -1.216 174.431 175.510 0.229 0.000 1.010 38 N CA -2.140 51.044 53.050 0.223 0.000 0.939 38 N CB 1.263 39.836 38.487 0.144 0.000 1.127 38 N HN -0.254 nan 8.380 nan 0.000 0.509 39 P HA -0.132 nan 4.420 nan 0.000 0.219 39 P C 0.978 178.339 177.300 0.102 0.000 1.146 39 P CA 1.027 64.220 63.100 0.156 0.000 0.808 39 P CB 0.430 32.037 31.700 -0.155 0.000 0.779 40 Q N -0.546 119.293 119.800 0.065 0.000 2.170 40 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 40 Q C 1.026 177.091 176.000 0.109 0.000 0.976 40 Q CA 1.370 57.201 55.803 0.046 0.000 0.858 40 Q CB -1.110 27.653 28.738 0.041 0.000 0.907 40 Q HN 0.518 nan 8.270 nan 0.000 0.433 41 N N -0.257 118.525 118.700 0.136 0.000 2.238 41 N HA 0.299 5.039 4.740 0.000 0.000 0.222 41 N C -0.293 175.320 175.510 0.173 0.000 1.133 41 N CA -0.172 52.963 53.050 0.142 0.000 0.854 41 N CB 0.698 39.244 38.487 0.098 0.000 1.041 41 N HN 0.082 nan 8.380 nan 0.000 0.510 42 A N 0.470 123.444 122.820 0.257 0.000 2.346 42 A HA 0.363 4.683 4.320 0.000 0.000 0.252 42 A C 0.198 177.941 177.584 0.266 0.000 1.089 42 A CA -0.120 52.087 52.037 0.284 0.000 0.797 42 A CB 0.473 19.756 19.000 0.471 0.000 1.047 42 A HN 0.034 nan 8.150 nan 0.000 0.494 43 V N 1.155 121.144 119.914 0.124 0.000 2.370 43 V HA 0.503 4.623 4.120 0.000 0.000 0.279 43 V C 0.762 176.824 176.094 -0.054 0.000 1.029 43 V CA -0.270 62.048 62.300 0.030 0.000 0.870 43 V CB 0.711 32.525 31.823 -0.015 0.000 0.984 43 V HN 1.092 nan 8.190 nan 0.000 0.451 44 A N 5.843 128.499 122.820 -0.274 0.000 2.450 44 A HA 0.599 4.919 4.320 0.000 0.000 0.255 44 A C -0.278 177.230 177.584 -0.128 0.000 1.096 44 A CA -0.193 51.573 52.037 -0.452 0.000 0.778 44 A CB -0.002 18.392 19.000 -1.010 0.000 1.031 44 A HN 0.696 nan 8.150 nan 0.000 0.494 45 L N 1.674 122.921 121.223 0.040 0.000 2.475 45 L HA 0.477 4.817 4.340 0.000 0.000 0.253 45 L C 0.304 177.391 176.870 0.361 0.000 1.198 45 L CA 0.480 55.460 54.840 0.234 0.000 0.814 45 L CB 0.459 42.746 42.059 0.380 0.000 1.134 45 L HN 0.628 nan 8.230 nan 0.000 0.478 46 L N 1.263 122.610 121.223 0.207 0.000 2.341 46 L HA 0.529 4.869 4.340 0.000 0.000 0.267 46 L C -2.312 174.264 176.870 -0.489 0.000 1.009 46 L CA -1.952 52.828 54.840 -0.100 0.000 0.819 46 L CB 2.100 44.087 42.059 -0.119 0.000 1.323 46 L HN 0.366 nan 8.230 nan 0.000 0.425 47 P HA 0.032 nan 4.420 nan 0.000 0.265 47 P C -1.109 175.892 177.300 -0.498 0.000 1.193 47 P CA -0.030 62.393 63.100 -1.128 0.000 0.765 47 P CB 0.549 31.678 31.700 -0.950 0.000 0.823 48 E N 2.327 122.313 120.200 -0.357 0.000 2.092 48 E HA 0.213 4.563 4.350 0.000 0.000 0.271 48 E C -0.302 176.206 176.600 -0.152 0.000 0.919 48 E CA -0.167 56.120 56.400 -0.188 0.000 0.760 48 E CB -0.146 29.489 29.700 -0.108 0.000 1.106 48 E HN 0.250 nan 8.360 nan 0.000 0.408 49 N N 2.819 121.441 118.700 -0.130 0.000 2.205 49 N HA 0.003 4.743 4.740 0.000 0.000 0.201 49 N C 0.107 175.576 175.510 -0.068 0.000 1.128 49 N CA 0.240 53.231 53.050 -0.098 0.000 0.867 49 N CB 0.518 38.944 38.487 -0.102 0.000 0.996 49 N HN 0.495 nan 8.380 nan 0.000 0.503 50 D N 0.329 120.691 120.400 -0.064 0.000 2.348 50 D HA -0.109 4.531 4.640 0.000 0.000 0.216 50 D C 1.262 177.539 176.300 -0.038 0.000 0.970 50 D CA 1.095 55.066 54.000 -0.048 0.000 0.889 50 D CB -0.361 40.411 40.800 -0.046 0.000 0.912 50 D HN 0.208 nan 8.370 nan 0.000 0.524 51 T N -5.042 109.489 114.554 -0.038 0.000 3.044 51 T HA 0.455 4.805 4.350 0.000 0.000 0.260 51 T C 1.595 176.280 174.700 -0.025 0.000 1.019 51 T CA 0.059 62.142 62.100 -0.029 0.000 0.921 51 T CB 0.220 69.073 68.868 -0.025 0.000 1.053 51 T HN 0.300 nan 8.240 nan 0.000 0.533 52 G N 1.705 110.487 108.800 -0.030 0.000 2.153 52 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 52 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 52 G C -0.206 174.682 174.900 -0.020 0.000 0.994 52 G CA 0.048 45.133 45.100 -0.026 0.000 0.698 52 G HN 0.651 nan 8.290 nan 0.000 0.521 53 E N 0.274 120.461 120.200 -0.021 0.000 2.374 53 E HA 0.484 4.834 4.350 0.000 0.000 0.260 53 E C 0.533 177.129 176.600 -0.006 0.000 1.101 53 E CA 0.064 56.458 56.400 -0.009 0.000 0.907 53 E CB 0.771 30.467 29.700 -0.006 0.000 1.014 53 E HN 0.258 nan 8.360 nan 0.000 0.427 57 W N 4.415 125.660 121.300 -0.092 0.000 2.761 57 W HA 0.821 5.481 4.660 -0.000 0.000 0.340 57 W C -0.509 175.973 176.519 -0.061 0.000 1.072 57 W CA -0.458 56.858 57.345 -0.049 0.000 1.215 57 W CB 1.976 31.445 29.460 0.015 0.000 1.420 57 W HN 0.528 nan 8.180 nan 0.000 0.519 58 K N 1.451 121.947 120.400 0.160 0.000 2.502 58 K HA 0.859 5.179 4.320 0.000 0.000 0.257 58 K C -1.624 175.054 176.600 0.131 0.000 0.938 58 K CA -0.798 55.560 56.287 0.118 0.000 0.819 58 K CB 2.030 34.553 32.500 0.038 0.000 1.333 58 K HN 0.546 nan 8.250 nan 0.000 0.434 59 A N 1.967 124.885 122.820 0.162 0.000 2.381 59 A HA 0.504 4.824 4.320 0.000 0.000 0.299 59 A C -1.150 176.526 177.584 0.154 0.000 1.049 59 A CA -0.597 51.524 52.037 0.139 0.000 0.715 59 A CB 1.675 20.760 19.000 0.142 0.000 1.222 59 A HN 0.554 nan 8.150 nan 0.000 0.428 60 T N 2.816 117.420 114.554 0.083 0.000 2.767 60 T HA 0.620 4.970 4.350 0.000 0.000 0.284 60 T C -0.357 174.384 174.700 0.069 0.000 0.973 60 T CA 0.258 62.393 62.100 0.058 0.000 0.996 60 T CB 0.052 68.927 68.868 0.011 0.000 0.927 60 T HN 0.439 nan 8.240 nan 0.000 0.456 61 I N 2.593 123.220 120.570 0.095 0.000 2.582 61 I HA 0.367 4.537 4.170 0.000 0.000 0.292 61 I C -0.512 175.639 176.117 0.057 0.000 1.066 61 I CA -1.175 60.181 61.300 0.093 0.000 1.053 61 I CB 2.350 40.447 38.000 0.161 0.000 1.241 61 I HN 0.271 nan 8.210 nan 0.000 0.421 62 V N 6.806 126.739 119.914 0.031 0.000 2.432 62 V HA 0.403 4.523 4.120 0.000 0.000 0.271 62 V C 0.098 176.204 176.094 0.020 0.000 1.046 62 V CA -0.206 62.102 62.300 0.015 0.000 0.945 62 V CB 0.803 32.630 31.823 0.006 0.000 0.992 62 V HN 0.441 nan 8.190 nan 0.000 0.471 63 L N 3.149 124.382 121.223 0.017 0.000 2.301 63 L HA 0.573 4.913 4.340 0.000 0.000 0.264 63 L C 0.302 177.179 176.870 0.011 0.000 1.016 63 L CA -0.587 54.265 54.840 0.021 0.000 0.821 63 L CB 2.303 44.386 42.059 0.039 0.000 1.346 63 L HN 0.483 nan 8.230 nan 0.000 0.429 64 S N 0.726 116.434 115.700 0.013 0.000 2.528 64 S HA 0.319 4.789 4.470 0.000 0.000 0.277 64 S C -0.038 174.569 174.600 0.012 0.000 1.297 64 S CA -0.628 57.579 58.200 0.011 0.000 1.052 64 S CB 0.539 63.746 63.200 0.012 0.000 0.917 64 S HN 0.389 nan 8.310 nan 0.000 0.492 65 R N 1.212 121.717 120.500 0.007 0.000 2.570 65 R HA 0.269 4.609 4.340 0.000 0.000 0.277 65 R C 1.460 177.767 176.300 0.012 0.000 1.039 65 R CA 0.877 56.981 56.100 0.007 0.000 1.065 65 R CB 0.003 30.305 30.300 0.003 0.000 0.964 65 R HN 1.059 nan 8.270 nan 0.000 0.428 66 G N 1.280 110.090 108.800 0.015 0.000 2.184 66 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 66 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 66 G C 0.025 174.940 174.900 0.025 0.000 0.975 66 G CA 0.156 45.267 45.100 0.019 0.000 0.642 66 G HN 0.438 nan 8.290 nan 0.000 0.536 67 V N 1.360 121.291 119.914 0.028 0.000 2.370 67 V HA 0.645 4.765 4.120 0.000 0.000 0.279 67 V C 0.888 177.010 176.094 0.047 0.000 1.029 67 V CA 0.041 62.362 62.300 0.034 0.000 0.870 67 V CB 1.543 33.383 31.823 0.028 0.000 0.984 67 V HN 0.532 nan 8.190 nan 0.000 0.451 68 S N 4.788 120.520 115.700 0.054 0.000 2.531 68 S HA 0.472 4.942 4.470 0.000 0.000 0.279 68 S C -0.495 174.155 174.600 0.083 0.000 1.305 68 S CA -0.278 57.966 58.200 0.073 0.000 1.058 68 S CB 0.586 63.827 63.200 0.070 0.000 0.899 68 S HN 0.522 nan 8.310 nan 0.000 0.493 69 V N 5.469 125.450 119.914 0.113 0.000 2.588 69 V HA 0.429 4.549 4.120 0.000 0.000 0.304 69 V C -0.794 175.417 176.094 0.195 0.000 1.042 69 V CA -0.831 61.537 62.300 0.115 0.000 0.877 69 V CB 2.040 33.913 31.823 0.083 0.000 0.996 69 V HN 0.859 nan 8.190 nan 0.000 0.425 70 Q N 3.665 123.572 119.800 0.178 0.000 2.235 70 Q HA 0.773 5.113 4.340 0.000 0.000 0.256 70 Q C -1.021 175.072 176.000 0.156 0.000 0.951 70 Q CA -0.447 55.501 55.803 0.242 0.000 0.890 70 Q CB 1.999 30.953 28.738 0.359 0.000 1.279 70 Q HN 0.787 nan 8.270 nan 0.000 0.444 71 Y N -1.955 118.350 120.300 0.008 0.000 2.638 71 Y HA 0.814 5.364 4.550 -0.000 0.000 0.335 71 Y C -1.337 174.598 175.900 0.057 0.000 1.155 71 Y CA -1.330 56.639 58.100 -0.218 0.000 1.046 71 Y CB 1.727 39.917 38.460 -0.450 0.000 1.303 71 Y HN 0.531 nan 8.280 nan 0.000 0.460 72 R N 1.187 121.798 120.500 0.186 0.000 2.626 72 R HA 0.507 4.847 4.340 0.000 0.000 0.274 72 R C -2.043 174.423 176.300 0.278 0.000 1.031 72 R CA -0.841 55.422 56.100 0.272 0.000 0.898 72 R CB 1.800 32.476 30.300 0.626 0.000 1.222 72 R HN 0.777 nan 8.270 nan 0.000 0.455 73 Y N 2.804 123.329 120.300 0.375 0.000 2.307 73 Y HA 0.422 4.972 4.550 0.000 0.000 0.324 73 Y C 0.102 176.332 175.900 0.550 0.000 1.238 73 Y CA -0.042 58.271 58.100 0.355 0.000 1.280 73 Y CB 0.860 39.520 38.460 0.334 0.000 1.248 73 Y HN 0.434 nan 8.280 nan 0.000 0.508 74 F N -1.404 118.834 119.950 0.479 0.000 2.626 74 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 74 F C -1.533 174.302 175.800 0.057 0.000 1.088 74 F CA -1.658 56.464 58.000 0.203 0.000 0.949 74 F CB 1.521 40.118 39.000 -0.672 0.000 1.322 74 F HN 0.179 nan 8.300 nan 0.000 0.461 75 K N 1.774 122.220 120.400 0.077 0.000 2.213 75 K HA 0.746 5.066 4.320 0.000 0.000 0.270 75 K C -0.236 176.388 176.600 0.039 0.000 1.002 75 K CA -0.596 55.505 56.287 -0.312 0.000 0.868 75 K CB 1.621 33.794 32.500 -0.546 0.000 1.093 75 K HN 1.028 nan 8.250 nan 0.000 0.454 76 G N 1.630 110.401 108.800 -0.048 0.000 2.561 76 G HA2 0.354 4.314 3.960 0.000 0.000 0.310 76 G HA3 0.354 4.314 3.960 0.000 0.000 0.310 76 G C -2.060 172.734 174.900 -0.176 0.000 1.292 76 G CA -0.620 44.526 45.100 0.076 0.000 0.811 76 G HN 0.404 nan 8.290 nan 0.000 0.482 77 Y N -0.623 119.692 120.300 0.024 0.000 2.376 77 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 77 Y C -0.726 175.149 175.900 -0.042 0.000 0.965 77 Y CA -0.486 57.637 58.100 0.039 0.000 1.078 77 Y CB 2.294 40.744 38.460 -0.016 0.000 1.193 77 Y HN 0.325 nan 8.280 nan 0.000 0.452 78 F N 4.816 124.846 119.950 0.133 0.000 2.308 78 F HA 0.501 5.028 4.527 -0.000 0.000 0.370 78 F C -0.497 175.364 175.800 0.102 0.000 1.100 78 F CA -0.518 57.546 58.000 0.106 0.000 1.108 78 F CB 0.521 39.562 39.000 0.069 0.000 1.293 78 F HN 0.189 nan 8.300 nan 0.000 0.478 79 L N 2.637 123.966 121.223 0.176 0.000 2.322 79 L HA 0.510 4.850 4.340 0.000 0.000 0.269 79 L C 0.114 177.043 176.870 0.097 0.000 1.012 79 L CA -1.301 53.615 54.840 0.126 0.000 0.815 79 L CB 1.222 43.326 42.059 0.074 0.000 1.295 79 L HN 0.336 nan 8.230 nan 0.000 0.438 80 E N 1.113 121.359 120.200 0.076 0.000 2.392 80 E HA 0.244 4.594 4.350 0.000 0.000 0.259 80 E C -2.246 174.379 176.600 0.041 0.000 1.108 80 E CA -1.669 54.767 56.400 0.060 0.000 0.916 80 E CB 0.094 29.823 29.700 0.049 0.000 0.989 80 E HN 0.265 nan 8.360 nan 0.000 0.432 81 P HA 0.032 nan 4.420 nan 0.000 0.267 81 P C 0.285 177.596 177.300 0.018 0.000 1.200 81 P CA 0.197 63.312 63.100 0.025 0.000 0.772 81 P CB 0.510 32.225 31.700 0.026 0.000 0.855 82 K N 0.098 120.504 120.400 0.011 0.000 2.444 82 K HA 0.078 4.398 4.320 0.000 0.000 0.193 82 K C 0.747 177.351 176.600 0.006 0.000 1.024 82 K CA 0.605 56.895 56.287 0.006 0.000 1.077 82 K CB 0.091 32.591 32.500 -0.000 0.000 0.833 82 K HN 0.656 nan 8.250 nan 0.000 0.517 89 Q N 0.787 120.599 119.800 0.020 0.000 2.305 89 Q HA 0.797 5.137 4.340 0.000 0.000 0.271 89 Q C -1.698 174.259 176.000 -0.072 0.000 1.046 89 Q CA -0.309 55.483 55.803 -0.018 0.000 0.798 89 Q CB 1.923 30.651 28.738 -0.016 0.000 1.286 89 Q HN 0.586 nan 8.270 nan 0.000 0.435 90 V N 5.114 124.942 119.914 -0.144 0.000 2.409 90 V HA 0.557 4.677 4.120 0.000 0.000 0.291 90 V C -0.704 175.260 176.094 -0.215 0.000 1.020 90 V CA -0.611 61.500 62.300 -0.315 0.000 0.848 90 V CB 1.403 32.939 31.823 -0.478 0.000 0.990 90 V HN 0.702 nan 8.190 nan 0.000 0.430 91 I N 5.286 125.763 120.570 -0.155 0.000 2.355 91 I HA 0.367 4.537 4.170 0.000 0.000 0.288 91 I C -0.005 176.056 176.117 -0.093 0.000 0.999 91 I CA -0.282 60.962 61.300 -0.094 0.000 1.163 91 I CB 1.889 39.870 38.000 -0.032 0.000 1.316 91 I HN 0.293 nan 8.210 nan 0.000 0.454 92 V N 5.992 125.748 119.914 -0.262 0.000 2.488 92 V HA 0.063 4.183 4.120 0.000 0.000 0.277 92 V C 1.302 177.361 176.094 -0.057 0.000 1.046 92 V CA -0.021 62.039 62.300 -0.401 0.000 0.986 92 V CB 0.737 32.045 31.823 -0.859 0.000 0.989 92 V HN 0.848 nan 8.190 nan 0.000 0.475 93 H N 4.722 123.766 119.070 -0.044 0.000 2.344 93 H HA 0.251 4.807 4.556 0.000 0.000 0.307 93 H C 0.818 176.167 175.328 0.034 0.000 1.057 93 H CA 0.614 56.680 56.048 0.029 0.000 1.373 93 H CB 0.648 30.460 29.762 0.082 0.000 1.421 93 H HN 0.512 nan 8.280 nan 0.000 0.532 94 K N 0.217 120.510 120.400 -0.179 0.000 2.553 94 K HA 0.131 4.451 4.320 0.000 0.000 0.250 94 K C -1.945 174.775 176.600 0.200 0.000 0.953 94 K CA -0.589 55.640 56.287 -0.097 0.000 0.800 94 K CB 1.562 33.871 32.500 -0.317 0.000 1.243 94 K HN 0.093 nan 8.250 nan 0.000 0.435 95 W N 2.219 123.660 121.300 0.235 0.000 2.253 95 W HA 0.253 4.914 4.660 0.000 0.000 0.348 95 W C 0.405 177.061 176.519 0.228 0.000 1.229 95 W CA -0.263 57.273 57.345 0.318 0.000 1.335 95 W CB 0.641 30.200 29.460 0.166 0.000 1.165 95 W HN 0.417 nan 8.180 nan 0.000 0.631 96 E N 0.440 120.830 120.200 0.317 0.000 2.415 96 E HA -0.013 4.337 4.350 0.000 0.000 0.263 96 E C 0.366 177.006 176.600 0.067 0.000 0.995 96 E CA 0.515 56.824 56.400 -0.152 0.000 0.915 96 E CB 0.606 30.158 29.700 -0.246 0.000 0.951 96 E HN 0.349 nan 8.360 nan 0.000 0.449 97 T N 1.760 116.332 114.554 0.029 0.000 3.235 97 T HA -0.056 4.294 4.350 0.000 0.000 0.251 97 T C 0.310 175.025 174.700 0.026 0.000 1.060 97 T CA -0.142 61.983 62.100 0.042 0.000 0.949 97 T CB -0.322 68.575 68.868 0.048 0.000 1.020 97 T HN 0.386 nan 8.240 nan 0.000 0.564 98 H N 3.143 122.172 119.070 -0.067 0.000 3.362 98 H HA 0.063 4.619 4.556 0.000 0.000 0.248 98 H C 0.036 175.330 175.328 -0.056 0.000 1.276 98 H CA -0.511 55.500 56.048 -0.062 0.000 1.520 98 H CB -0.243 29.473 29.762 -0.076 0.000 1.624 98 H HN 0.068 nan 8.280 nan 0.000 0.502 99 L N 4.500 125.549 121.223 -0.291 0.000 2.653 99 L HA -0.188 4.152 4.340 0.000 0.000 0.288 99 L C 0.584 177.220 176.870 -0.390 0.000 1.243 99 L CA 1.165 55.842 54.840 -0.271 0.000 0.906 99 L CB -0.436 41.504 42.059 -0.198 0.000 1.154 99 L HN 0.855 nan 8.230 nan 0.000 0.498 100 Q N 0.626 120.286 119.800 -0.234 0.000 3.097 100 Q HA -0.098 4.242 4.340 0.000 0.000 0.068 100 Q C -2.310 173.635 176.000 -0.092 0.000 1.636 100 Q CA -0.695 55.004 55.803 -0.173 0.000 0.314 100 Q CB -1.354 27.287 28.738 -0.162 0.000 0.590 100 Q HN 0.616 nan 8.270 nan 0.000 0.321 101 P HA 0.185 nan 4.420 nan 0.000 0.270 101 P C 0.293 177.604 177.300 0.019 0.000 1.223 101 P CA -0.065 63.059 63.100 0.040 0.000 0.785 101 P CB 0.536 32.287 31.700 0.084 0.000 0.923 102 R N 0.537 120.937 120.500 -0.167 0.000 2.637 102 R HA 0.578 4.918 4.340 0.000 0.000 0.269 102 R C 0.284 176.387 176.300 -0.329 0.000 1.089 102 R CA -0.102 55.769 56.100 -0.382 0.000 1.177 102 R CB 0.429 30.151 30.300 -0.964 0.000 1.091 102 R HN 0.430 nan 8.270 nan 0.000 0.540 103 S N 0.707 116.366 115.700 -0.068 0.000 2.541 103 S HA 0.613 5.083 4.470 0.000 0.000 0.271 103 S C -1.438 173.339 174.600 0.294 0.000 1.133 103 S CA -0.797 57.499 58.200 0.161 0.000 0.876 103 S CB 1.202 64.469 63.200 0.112 0.000 1.105 103 S HN 0.535 nan 8.310 nan 0.000 0.470 104 I N 2.482 123.240 120.570 0.314 0.000 2.692 104 I HA 0.523 4.693 4.170 0.000 0.000 0.293 104 I C -1.366 174.840 176.117 0.149 0.000 1.200 104 I CA -0.276 61.169 61.300 0.240 0.000 1.036 104 I CB 2.306 40.478 38.000 0.288 0.000 1.258 104 I HN 0.645 nan 8.210 nan 0.000 0.421 105 T N 7.626 122.239 114.554 0.098 0.000 3.060 105 T HA 0.391 4.741 4.350 0.000 0.000 0.367 105 T C -2.576 172.149 174.700 0.043 0.000 1.229 105 T CA -1.021 61.119 62.100 0.067 0.000 1.104 105 T CB 0.618 69.519 68.868 0.056 0.000 1.083 105 T HN 0.383 nan 8.240 nan 0.000 0.524 106 P HA 0.262 nan 4.420 nan 0.000 0.271 106 P C 0.038 177.340 177.300 0.003 0.000 1.220 106 P CA -0.219 62.884 63.100 0.005 0.000 0.768 106 P CB 1.267 32.964 31.700 -0.005 0.000 0.848 107 L N 0.363 121.583 121.223 -0.004 0.000 2.854 107 L HA 0.229 4.569 4.340 0.000 0.000 0.249 107 L C 1.100 177.965 176.870 -0.009 0.000 1.091 107 L CA 0.126 54.964 54.840 -0.002 0.000 0.935 107 L CB 0.048 42.108 42.059 0.002 0.000 1.367 107 L HN 0.266 nan 8.230 nan 0.000 0.524 108 E N 0.084 120.274 120.200 -0.017 0.000 2.250 108 E HA 0.149 4.499 4.350 0.000 0.000 0.265 108 E C 0.603 177.187 176.600 -0.027 0.000 1.033 108 E CA 0.003 56.390 56.400 -0.021 0.000 0.888 108 E CB 2.011 31.696 29.700 -0.025 0.000 1.151 108 E HN -0.156 nan 8.360 nan 0.000 0.412 109 S N 0.971 116.656 115.700 -0.025 0.000 2.368 109 S HA -0.112 4.358 4.470 0.000 0.000 0.225 109 S C 0.335 174.913 174.600 -0.036 0.000 1.030 109 S CA 1.239 59.423 58.200 -0.026 0.000 0.999 109 S CB 0.206 63.394 63.200 -0.021 0.000 0.844 109 S HN 0.320 nan 8.310 nan 0.000 0.459 110 E N 0.431 120.606 120.200 -0.041 0.000 2.210 110 E HA 0.563 4.913 4.350 0.000 0.000 0.266 110 E C -1.043 175.516 176.600 -0.068 0.000 0.883 110 E CA -0.373 55.995 56.400 -0.054 0.000 0.761 110 E CB 1.857 31.530 29.700 -0.045 0.000 1.156 110 E HN 0.391 nan 8.360 nan 0.000 0.412 111 I N 2.731 123.241 120.570 -0.100 0.000 2.656 111 I HA 0.432 4.602 4.170 0.000 0.000 0.292 111 I C -0.504 175.515 176.117 -0.164 0.000 1.144 111 I CA -0.770 60.456 61.300 -0.124 0.000 1.038 111 I CB 2.075 39.986 38.000 -0.149 0.000 1.244 111 I HN 0.306 nan 8.210 nan 0.000 0.420 112 I N 6.041 126.530 120.570 -0.135 0.000 2.389 112 I HA 0.388 4.558 4.170 0.000 0.000 0.288 112 I C -0.695 175.343 176.117 -0.132 0.000 0.999 112 I CA -0.592 60.626 61.300 -0.137 0.000 1.129 112 I CB 1.687 39.639 38.000 -0.080 0.000 1.288 112 I HN 0.271 nan 8.210 nan 0.000 0.444 113 I N 5.209 125.669 120.570 -0.182 0.000 2.337 113 I HA 0.180 4.350 4.170 0.000 0.000 0.285 113 I C -0.222 175.912 176.117 0.029 0.000 1.041 113 I CA -0.191 61.058 61.300 -0.084 0.000 1.199 113 I CB 0.993 38.904 38.000 -0.148 0.000 1.370 113 I HN 0.533 nan 8.210 nan 0.000 0.470 114 D N 5.707 126.127 120.400 0.033 0.000 2.411 114 D HA 0.110 4.750 4.640 0.000 0.000 0.225 114 D C 0.486 176.825 176.300 0.064 0.000 1.156 114 D CA -0.066 53.957 54.000 0.038 0.000 0.874 114 D CB 0.894 41.700 40.800 0.010 0.000 1.034 114 D HN 0.303 nan 8.370 nan 0.000 0.502 115 D N 2.982 123.440 120.400 0.096 0.000 2.336 115 D HA 0.144 4.784 4.640 0.000 0.000 0.229 115 D C 1.475 177.768 176.300 -0.010 0.000 1.061 115 D CA 0.619 54.677 54.000 0.097 0.000 0.875 115 D CB 0.344 41.311 40.800 0.278 0.000 0.904 115 D HN 0.726 nan 8.370 nan 0.000 0.525 116 G N 0.906 109.688 108.800 -0.030 0.000 2.559 116 G HA2 -0.261 3.699 3.960 0.000 0.000 0.282 116 G HA3 -0.261 3.699 3.960 0.000 0.000 0.282 116 G C -0.083 174.775 174.900 -0.071 0.000 1.177 116 G CA -0.362 44.715 45.100 -0.038 0.000 0.960 116 G HN 0.224 nan 8.290 nan 0.000 0.540 117 Q N 0.170 119.941 119.800 -0.048 0.000 2.282 117 Q HA 0.631 4.971 4.340 0.000 0.000 0.260 117 Q C 0.069 176.058 176.000 -0.018 0.000 0.964 117 Q CA -0.737 55.051 55.803 -0.026 0.000 0.880 117 Q CB 1.823 30.575 28.738 0.023 0.000 1.286 117 Q HN 0.511 nan 8.270 nan 0.000 0.445 118 F N 0.000 119.851 119.950 -0.165 0.000 2.286 118 F HA 0.000 4.527 4.527 0.000 0.000 0.279 118 F CA 0.000 57.937 58.000 -0.105 0.000 1.383 118 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 118 F HN 0.000 nan 8.300 nan 0.000 0.574