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 2zyz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDVLQEQVFK DLKSRGFKII EQLDDKIFIA EKKERYLFYV MVEGVEVTIQ DATA SEQUENCE TLLSVINMGE TLSMPVVLAL VSNDGTVTYY YVRKIRLPRN IYAEAV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 D N 0.642 121.041 120.400 -0.003 0.000 2.077 2 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 2 D C 1.687 177.986 176.300 -0.001 0.000 0.983 2 D CA 1.547 55.551 54.000 0.008 0.000 0.841 2 D CB 0.129 40.935 40.800 0.009 0.000 0.992 2 D HN 0.131 nan 8.370 nan 0.000 0.450 3 V N 0.504 120.412 119.914 -0.009 0.000 2.427 3 V HA -0.158 3.961 4.120 -0.001 0.000 0.248 3 V C 2.017 178.092 176.094 -0.032 0.000 1.051 3 V CA 1.337 63.629 62.300 -0.014 0.000 1.048 3 V CB -0.371 31.444 31.823 -0.013 0.000 0.666 3 V HN 0.212 nan 8.190 nan 0.000 0.456 4 L N -0.529 120.667 121.223 -0.044 0.000 2.017 4 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 4 L C 2.756 179.564 176.870 -0.104 0.000 1.073 4 L CA 2.109 56.907 54.840 -0.069 0.000 0.745 4 L CB -0.801 41.217 42.059 -0.068 0.000 0.894 4 L HN 0.351 nan 8.230 nan 0.000 0.432 5 Q N -0.285 119.452 119.800 -0.105 0.000 2.096 5 Q HA -0.271 4.069 4.340 -0.001 0.000 0.204 5 Q C 2.130 177.987 176.000 -0.240 0.000 0.982 5 Q CA 1.593 57.285 55.803 -0.185 0.000 0.850 5 Q CB -0.139 28.524 28.738 -0.125 0.000 0.901 5 Q HN 0.334 nan 8.270 nan 0.000 0.422 6 E N 0.702 120.864 120.200 -0.063 0.000 2.153 6 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 6 E C 1.939 178.529 176.600 -0.017 0.000 0.988 6 E CA 1.019 57.444 56.400 0.042 0.000 0.811 6 E CB 0.052 29.793 29.700 0.069 0.000 0.746 6 E HN 0.221 nan 8.360 nan 0.000 0.466 7 Q N -0.334 119.426 119.800 -0.066 0.000 2.170 7 Q HA -0.105 4.234 4.340 -0.001 0.000 0.203 7 Q C 2.238 178.183 176.000 -0.092 0.000 0.976 7 Q CA 1.258 57.023 55.803 -0.064 0.000 0.858 7 Q CB -0.218 28.477 28.738 -0.072 0.000 0.907 7 Q HN 0.288 nan 8.270 nan 0.000 0.433 8 V N 0.270 120.074 119.914 -0.184 0.000 2.358 8 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 8 V C 2.017 177.995 176.094 -0.193 0.000 1.047 8 V CA 1.428 63.603 62.300 -0.209 0.000 1.035 8 V CB -0.697 30.949 31.823 -0.295 0.000 0.658 8 V HN 0.132 nan 8.190 nan 0.000 0.452 9 F N 0.882 120.742 119.950 -0.151 0.000 2.102 9 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 9 F C 2.367 178.099 175.800 -0.112 0.000 1.105 9 F CA 1.237 59.116 58.000 -0.202 0.000 1.239 9 F CB -0.792 38.071 39.000 -0.230 0.000 0.991 9 F HN 0.078 nan 8.300 nan 0.000 0.474 10 K N -0.167 120.293 120.400 0.101 0.000 2.057 10 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 10 K C 1.775 178.402 176.600 0.046 0.000 1.049 10 K CA 1.909 58.230 56.287 0.057 0.000 0.931 10 K CB -0.513 32.007 32.500 0.033 0.000 0.714 10 K HN 0.218 nan 8.250 nan 0.000 0.440 11 D N 0.889 121.310 120.400 0.035 0.000 2.097 11 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 11 D C 1.889 178.227 176.300 0.063 0.000 0.984 11 D CA 0.873 54.907 54.000 0.057 0.000 0.826 11 D CB 0.076 40.920 40.800 0.073 0.000 0.973 11 D HN 0.034 nan 8.370 nan 0.000 0.460 12 L N 0.051 121.279 121.223 0.008 0.000 2.046 12 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 12 L C 2.510 179.453 176.870 0.122 0.000 1.077 12 L CA 1.085 55.880 54.840 -0.076 0.000 0.747 12 L CB -0.347 41.533 42.059 -0.299 0.000 0.896 12 L HN 0.024 nan 8.230 nan 0.000 0.432 13 K N 0.064 120.523 120.400 0.099 0.000 2.009 13 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 13 K C 2.325 178.986 176.600 0.102 0.000 1.049 13 K CA 1.876 58.227 56.287 0.106 0.000 0.929 13 K CB -0.338 32.200 32.500 0.063 0.000 0.714 13 K HN 0.367 nan 8.250 nan 0.000 0.440 14 S N 1.034 116.783 115.700 0.083 0.000 2.423 14 S HA -0.194 4.275 4.470 -0.001 0.000 0.238 14 S C 1.709 176.368 174.600 0.099 0.000 1.028 14 S CA 1.215 59.461 58.200 0.076 0.000 1.000 14 S CB -0.258 62.978 63.200 0.061 0.000 0.797 14 S HN 0.265 nan 8.310 nan 0.000 0.487 15 R N 0.578 121.169 120.500 0.152 0.000 2.359 15 R HA 0.319 4.659 4.340 -0.001 0.000 0.231 15 R C 1.332 177.750 176.300 0.197 0.000 0.913 15 R CA 0.377 56.591 56.100 0.191 0.000 1.075 15 R CB -0.031 30.418 30.300 0.248 0.000 1.087 15 R HN 0.582 nan 8.270 nan 0.000 0.515 16 G N 0.769 109.664 108.800 0.158 0.000 2.147 16 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 16 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 16 G C -0.115 174.800 174.900 0.025 0.000 1.005 16 G CA -0.327 44.815 45.100 0.069 0.000 0.713 16 G HN 0.173 nan 8.290 nan 0.000 0.515 17 F N 0.112 120.087 119.950 0.041 0.000 2.382 17 F HA 0.695 5.222 4.527 -0.001 0.000 0.331 17 F C 0.799 176.633 175.800 0.056 0.000 1.121 17 F CA -0.512 57.528 58.000 0.067 0.000 1.183 17 F CB 1.167 40.206 39.000 0.064 0.000 1.207 17 F HN -0.159 nan 8.300 nan 0.000 0.555 18 K N 2.632 123.171 120.400 0.233 0.000 2.207 18 K HA 0.436 4.755 4.320 -0.001 0.000 0.255 18 K C -0.904 175.814 176.600 0.197 0.000 0.941 18 K CA -0.754 55.633 56.287 0.167 0.000 0.825 18 K CB 1.208 33.763 32.500 0.090 0.000 1.119 18 K HN 0.328 nan 8.250 nan 0.000 0.430 19 I N 5.735 126.373 120.570 0.113 0.000 2.416 19 I HA 0.054 4.223 4.170 -0.001 0.000 0.288 19 I C 1.468 177.646 176.117 0.102 0.000 1.051 19 I CA -0.212 61.153 61.300 0.110 0.000 1.375 19 I CB 0.230 38.184 38.000 -0.077 0.000 1.407 19 I HN 0.454 nan 8.210 nan 0.000 0.516 20 I N 3.442 124.115 120.570 0.172 0.000 2.685 20 I HA 0.192 4.361 4.170 -0.001 0.000 0.251 20 I C 0.796 176.982 176.117 0.114 0.000 1.102 20 I CA 0.915 62.297 61.300 0.137 0.000 1.442 20 I CB -0.142 37.956 38.000 0.162 0.000 1.194 20 I HN 0.632 nan 8.210 nan 0.000 0.448 21 E N 0.653 120.950 120.200 0.162 0.000 2.354 21 E HA 0.219 4.569 4.350 -0.001 0.000 0.283 21 E C -1.326 175.398 176.600 0.207 0.000 0.938 21 E CA -0.443 56.041 56.400 0.140 0.000 0.777 21 E CB 2.083 31.857 29.700 0.123 0.000 1.222 21 E HN -0.023 nan 8.360 nan 0.000 0.423 22 Q N 4.016 123.908 119.800 0.154 0.000 2.296 22 Q HA 0.299 4.638 4.340 -0.001 0.000 0.257 22 Q C -0.012 176.092 176.000 0.175 0.000 0.942 22 Q CA 0.053 55.980 55.803 0.207 0.000 0.939 22 Q CB 1.086 29.907 28.738 0.137 0.000 1.198 22 Q HN 0.686 nan 8.270 nan 0.000 0.429 23 L N 2.002 123.348 121.223 0.206 0.000 2.416 23 L HA 0.378 4.717 4.340 -0.001 0.000 0.216 23 L C 0.146 177.095 176.870 0.132 0.000 1.098 23 L CA 0.263 55.192 54.840 0.148 0.000 0.840 23 L CB 0.334 42.476 42.059 0.138 0.000 0.981 23 L HN 0.623 nan 8.230 nan 0.000 0.462 24 D N -1.761 118.736 120.400 0.162 0.000 2.808 24 D HA 0.035 4.675 4.640 -0.001 0.000 0.294 24 D C -1.601 174.799 176.300 0.166 0.000 1.278 24 D CA -0.656 53.429 54.000 0.143 0.000 0.756 24 D CB 1.187 42.067 40.800 0.134 0.000 1.271 24 D HN -0.199 nan 8.370 nan 0.000 0.425 25 D N 1.010 121.491 120.400 0.135 0.000 2.554 25 D HA 0.080 4.719 4.640 -0.001 0.000 0.251 25 D C 0.421 176.831 176.300 0.182 0.000 1.213 25 D CA 1.388 55.469 54.000 0.135 0.000 0.900 25 D CB 0.227 41.090 40.800 0.105 0.000 1.135 25 D HN 0.368 nan 8.370 nan 0.000 0.522 26 K N 0.884 121.401 120.400 0.195 0.000 3.548 26 K HA -0.187 4.133 4.320 -0.001 0.000 0.296 26 K C -0.386 176.406 176.600 0.319 0.000 1.324 26 K CA 0.609 57.010 56.287 0.190 0.000 0.976 26 K CB -1.165 31.380 32.500 0.075 0.000 1.294 26 K HN 0.494 nan 8.250 nan 0.000 0.464 27 I N 1.596 122.377 120.570 0.352 0.000 2.406 27 I HA 0.515 4.684 4.170 -0.001 0.000 0.290 27 I C -0.153 176.197 176.117 0.388 0.000 0.999 27 I CA -1.031 60.457 61.300 0.313 0.000 1.124 27 I CB 0.986 39.120 38.000 0.223 0.000 1.289 27 I HN 0.017 nan 8.210 nan 0.000 0.441 28 F N 4.967 125.072 119.950 0.258 0.000 2.686 28 F HA 0.737 5.264 4.527 -0.001 0.000 0.311 28 F C -1.550 174.437 175.800 0.311 0.000 1.128 28 F CA -1.152 57.003 58.000 0.259 0.000 0.946 28 F CB 1.104 40.278 39.000 0.290 0.000 1.336 28 F HN 0.084 nan 8.300 nan 0.000 0.457 29 I N 2.115 122.961 120.570 0.459 0.000 2.377 29 I HA 0.790 4.959 4.170 -0.001 0.000 0.293 29 I C -0.246 176.192 176.117 0.535 0.000 0.987 29 I CA -0.859 60.676 61.300 0.392 0.000 1.185 29 I CB 1.617 39.771 38.000 0.257 0.000 1.341 29 I HN 0.964 nan 8.210 nan 0.000 0.455 30 A N 5.036 128.222 122.820 0.610 0.000 2.527 30 A HA 0.802 5.122 4.320 -0.001 0.000 0.293 30 A C -1.236 176.742 177.584 0.657 0.000 1.117 30 A CA -0.548 51.846 52.037 0.595 0.000 0.723 30 A CB 2.139 21.477 19.000 0.563 0.000 1.313 30 A HN 0.731 nan 8.150 nan 0.000 0.411 31 E N 0.615 121.148 120.200 0.555 0.000 2.275 31 E HA 0.556 4.905 4.350 -0.001 0.000 0.270 31 E C -0.531 176.114 176.600 0.076 0.000 0.882 31 E CA -0.527 56.076 56.400 0.338 0.000 0.758 31 E CB 1.692 31.494 29.700 0.169 0.000 1.195 31 E HN 0.619 nan 8.360 nan 0.000 0.419 32 K N 2.921 123.231 120.400 -0.150 0.000 2.830 32 K HA 0.262 4.582 4.320 -0.001 0.000 0.250 32 K C 1.034 177.540 176.600 -0.156 0.000 1.395 32 K CA -0.154 55.882 56.287 -0.420 0.000 0.886 32 K CB 0.219 32.121 32.500 -0.997 0.000 1.889 32 K HN 0.278 nan 8.250 nan 0.000 0.368 33 K N 0.969 121.317 120.400 -0.085 0.000 2.067 33 K HA -0.038 4.282 4.320 -0.001 0.000 0.203 33 K C 0.660 177.222 176.600 -0.063 0.000 1.048 33 K CA 1.086 57.345 56.287 -0.048 0.000 0.954 33 K CB 0.207 32.699 32.500 -0.013 0.000 0.737 33 K HN 0.334 nan 8.250 nan 0.000 0.444 34 E N 0.307 120.439 120.200 -0.114 0.000 2.334 34 E HA 0.345 4.695 4.350 -0.001 0.000 0.256 34 E C -0.855 175.610 176.600 -0.226 0.000 0.958 34 E CA -1.027 55.247 56.400 -0.209 0.000 0.821 34 E CB 1.076 30.594 29.700 -0.304 0.000 1.269 34 E HN -0.111 nan 8.360 nan 0.000 0.413 35 R N 0.555 120.946 120.500 -0.182 0.000 2.357 35 R HA 0.339 4.679 4.340 -0.001 0.000 0.296 35 R C -0.968 175.225 176.300 -0.178 0.000 1.052 35 R CA -0.313 55.758 56.100 -0.048 0.000 0.988 35 R CB 0.416 30.733 30.300 0.030 0.000 1.025 35 R HN 0.476 nan 8.270 nan 0.000 0.469 36 Y N 1.027 121.419 120.300 0.152 0.000 2.524 36 Y HA 0.346 4.896 4.550 -0.000 0.000 0.344 36 Y C -0.243 175.631 175.900 -0.044 0.000 1.012 36 Y CA -1.264 56.827 58.100 -0.015 0.000 1.068 36 Y CB 1.364 39.700 38.460 -0.206 0.000 1.249 36 Y HN 0.345 nan 8.280 nan 0.000 0.468 37 L N 2.940 124.165 121.223 0.003 0.000 2.257 37 L HA 0.523 4.863 4.340 -0.001 0.000 0.290 37 L C -1.601 175.129 176.870 -0.234 0.000 1.044 37 L CA -0.293 54.524 54.840 -0.038 0.000 0.810 37 L CB -0.387 41.665 42.059 -0.011 0.000 1.193 37 L HN 0.407 nan 8.230 nan 0.000 0.425 38 F N 5.114 124.877 119.950 -0.311 0.000 2.399 38 F HA 0.401 4.928 4.527 -0.001 0.000 0.334 38 F C -0.580 175.054 175.800 -0.276 0.000 1.097 38 F CA -0.053 57.669 58.000 -0.463 0.000 1.076 38 F CB 1.232 39.569 39.000 -1.106 0.000 1.162 38 F HN 0.396 nan 8.300 nan 0.000 0.495 39 Y N 2.857 123.124 120.300 -0.056 0.000 2.346 39 Y HA 0.629 5.179 4.550 -0.001 0.000 0.332 39 Y C -1.349 174.573 175.900 0.037 0.000 0.985 39 Y CA -1.471 56.625 58.100 -0.008 0.000 1.112 39 Y CB 1.243 39.698 38.460 -0.010 0.000 1.170 39 Y HN 0.312 nan 8.280 nan 0.000 0.447 40 V N 7.867 127.565 119.914 -0.360 0.000 2.432 40 V HA 0.392 4.512 4.120 -0.001 0.000 0.275 40 V C -0.174 175.609 176.094 -0.519 0.000 1.043 40 V CA -0.299 61.823 62.300 -0.297 0.000 0.925 40 V CB 1.086 32.822 31.823 -0.146 0.000 0.985 40 V HN 0.794 nan 8.190 nan 0.000 0.466 41 M N 5.206 124.603 119.600 -0.339 0.000 2.134 41 M HA 0.458 4.937 4.480 -0.001 0.000 0.310 41 M C -0.954 175.243 176.300 -0.172 0.000 0.966 41 M CA -0.578 54.558 55.300 -0.272 0.000 0.922 41 M CB 2.009 34.489 32.600 -0.199 0.000 1.537 41 M HN 0.327 nan 8.290 nan 0.000 0.424 42 V N 2.414 122.244 119.914 -0.142 0.000 2.498 42 V HA 0.120 4.240 4.120 -0.001 0.000 0.279 42 V C 0.497 176.541 176.094 -0.082 0.000 1.048 42 V CA -0.555 61.683 62.300 -0.104 0.000 0.967 42 V CB 1.290 33.061 31.823 -0.087 0.000 0.988 42 V HN 0.818 nan 8.190 nan 0.000 0.473 43 E N 3.185 123.339 120.200 -0.076 0.000 2.765 43 E HA 0.122 4.472 4.350 -0.001 0.000 0.256 43 E C 1.272 177.843 176.600 -0.049 0.000 0.935 43 E CA 1.088 57.451 56.400 -0.061 0.000 0.954 43 E CB -0.024 29.643 29.700 -0.056 0.000 0.908 43 E HN 1.053 nan 8.360 nan 0.000 0.500 44 G N 2.666 111.440 108.800 -0.043 0.000 2.217 44 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 44 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 44 G C 0.033 174.916 174.900 -0.029 0.000 0.990 44 G CA 0.069 45.150 45.100 -0.033 0.000 0.627 44 G HN 0.544 nan 8.290 nan 0.000 0.522 45 V N 1.631 121.525 119.914 -0.034 0.000 2.318 45 V HA 0.541 4.661 4.120 -0.001 0.000 0.271 45 V C 0.400 176.483 176.094 -0.018 0.000 1.030 45 V CA -0.499 61.785 62.300 -0.026 0.000 0.844 45 V CB 1.334 33.136 31.823 -0.034 0.000 1.015 45 V HN 0.433 nan 8.190 nan 0.000 0.460 46 E N 3.688 123.884 120.200 -0.007 0.000 2.366 46 E HA 0.517 4.867 4.350 -0.001 0.000 0.266 46 E C -0.533 176.080 176.600 0.022 0.000 1.051 46 E CA -0.322 56.079 56.400 0.003 0.000 0.884 46 E CB 1.630 31.330 29.700 0.001 0.000 1.006 46 E HN 0.632 nan 8.360 nan 0.000 0.417 47 V N 1.349 121.286 119.914 0.037 0.000 2.638 47 V HA 0.539 4.659 4.120 -0.001 0.000 0.306 47 V C 0.030 176.152 176.094 0.046 0.000 1.052 47 V CA -0.422 61.917 62.300 0.065 0.000 0.885 47 V CB 1.142 33.049 31.823 0.140 0.000 0.999 47 V HN 0.846 nan 8.190 nan 0.000 0.424 48 T N 1.930 116.504 114.554 0.034 0.000 2.855 48 T HA 0.119 4.468 4.350 -0.001 0.000 0.322 48 T C 1.005 175.712 174.700 0.012 0.000 1.088 48 T CA 0.756 62.867 62.100 0.018 0.000 1.104 48 T CB 0.647 69.522 68.868 0.012 0.000 0.996 48 T HN 0.967 nan 8.240 nan 0.000 0.549 49 I N 1.500 122.073 120.570 0.005 0.000 2.361 49 I HA -0.101 4.069 4.170 -0.001 0.000 0.251 49 I C 2.465 178.575 176.117 -0.011 0.000 1.133 49 I CA 1.517 62.817 61.300 -0.001 0.000 1.413 49 I CB -0.730 37.269 38.000 -0.002 0.000 1.073 49 I HN 0.752 nan 8.210 nan 0.000 0.424 50 Q N -0.401 119.393 119.800 -0.010 0.000 2.084 50 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 50 Q C 2.224 178.205 176.000 -0.033 0.000 0.978 50 Q CA 2.492 58.284 55.803 -0.018 0.000 0.844 50 Q CB -0.770 27.961 28.738 -0.011 0.000 0.898 50 Q HN 0.452 nan 8.270 nan 0.000 0.426 51 T N 0.791 115.327 114.554 -0.030 0.000 2.708 51 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 51 T C 1.637 176.261 174.700 -0.126 0.000 1.037 51 T CA 1.156 63.220 62.100 -0.060 0.000 1.146 51 T CB -0.345 68.512 68.868 -0.017 0.000 0.865 51 T HN 0.153 nan 8.240 nan 0.000 0.435 52 L N 0.936 122.108 121.223 -0.085 0.000 2.046 52 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 52 L C 2.141 178.953 176.870 -0.096 0.000 1.077 52 L CA 1.543 56.321 54.840 -0.104 0.000 0.747 52 L CB -0.671 41.378 42.059 -0.016 0.000 0.896 52 L HN 0.253 nan 8.230 nan 0.000 0.432 53 L N -1.286 119.901 121.223 -0.060 0.000 2.083 53 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 53 L C 2.713 179.546 176.870 -0.062 0.000 1.083 53 L CA 1.454 56.266 54.840 -0.048 0.000 0.752 53 L CB -0.833 41.208 42.059 -0.030 0.000 0.899 53 L HN 0.378 nan 8.230 nan 0.000 0.433 54 S N -0.296 115.358 115.700 -0.076 0.000 2.368 54 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 54 S C 1.958 176.497 174.600 -0.102 0.000 1.030 54 S CA 1.422 59.576 58.200 -0.078 0.000 0.999 54 S CB -0.128 63.026 63.200 -0.077 0.000 0.844 54 S HN 0.197 nan 8.310 nan 0.000 0.459 55 V N 1.976 121.789 119.914 -0.168 0.000 2.358 55 V HA -0.126 3.993 4.120 -0.001 0.000 0.246 55 V C 2.277 178.305 176.094 -0.110 0.000 1.047 55 V CA 1.860 64.043 62.300 -0.195 0.000 1.035 55 V CB -0.670 30.913 31.823 -0.400 0.000 0.658 55 V HN 0.507 nan 8.190 nan 0.000 0.452 56 I N 0.537 121.055 120.570 -0.087 0.000 2.226 56 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 56 I C 2.509 178.605 176.117 -0.036 0.000 1.100 56 I CA 1.940 63.213 61.300 -0.045 0.000 1.374 56 I CB -0.556 37.426 38.000 -0.030 0.000 1.057 56 I HN 0.443 nan 8.210 nan 0.000 0.413 57 N N 1.020 119.697 118.700 -0.040 0.000 2.142 57 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 57 N C 2.107 177.601 175.510 -0.027 0.000 1.023 57 N CA 1.151 54.184 53.050 -0.029 0.000 0.852 57 N CB 0.001 38.471 38.487 -0.029 0.000 0.998 57 N HN 0.280 nan 8.380 nan 0.000 0.424 58 M N 0.395 119.975 119.600 -0.034 0.000 2.106 58 M HA -0.132 4.347 4.480 -0.001 0.000 0.259 58 M C 2.119 178.410 176.300 -0.016 0.000 1.068 58 M CA 1.791 57.077 55.300 -0.023 0.000 1.100 58 M CB -0.433 32.150 32.600 -0.028 0.000 1.351 58 M HN 0.261 nan 8.290 nan 0.000 0.404 59 G N -0.478 108.309 108.800 -0.021 0.000 2.422 59 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 59 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 59 G C 1.258 176.149 174.900 -0.014 0.000 1.146 59 G CA 0.747 45.838 45.100 -0.015 0.000 0.769 59 G HN 0.519 nan 8.290 nan 0.000 0.547 60 E N -0.123 120.067 120.200 -0.016 0.000 2.051 60 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 60 E C 2.744 179.337 176.600 -0.013 0.000 0.991 60 E CA 1.424 57.815 56.400 -0.015 0.000 0.799 60 E CB -0.243 29.448 29.700 -0.015 0.000 0.748 60 E HN 0.304 nan 8.360 nan 0.000 0.449 61 T N 1.177 115.725 114.554 -0.011 0.000 2.788 61 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 61 T C 1.428 176.125 174.700 -0.005 0.000 1.044 61 T CA 0.789 62.884 62.100 -0.007 0.000 1.139 61 T CB -0.000 68.864 68.868 -0.006 0.000 0.867 61 T HN -0.038 nan 8.240 nan 0.000 0.454 62 L N 1.160 122.381 121.223 -0.003 0.000 2.591 62 L HA 0.312 4.652 4.340 -0.001 0.000 0.228 62 L C 1.041 177.908 176.870 -0.006 0.000 1.133 62 L CA 0.349 55.190 54.840 0.001 0.000 0.880 62 L CB -0.800 41.265 42.059 0.010 0.000 1.033 62 L HN 0.090 nan 8.230 nan 0.000 0.450 63 S N 0.020 115.712 115.700 -0.013 0.000 3.614 63 S HA -0.229 4.240 4.470 -0.001 0.000 0.360 63 S C 0.284 174.864 174.600 -0.034 0.000 1.023 63 S CA 0.800 58.986 58.200 -0.022 0.000 1.114 63 S CB -1.494 61.692 63.200 -0.023 0.000 0.907 63 S HN 0.436 nan 8.310 nan 0.000 0.470 64 M N 1.076 120.657 119.600 -0.031 0.000 2.457 64 M HA 0.439 4.918 4.480 -0.001 0.000 0.300 64 M C -2.515 173.766 176.300 -0.031 0.000 1.141 64 M CA -2.061 53.211 55.300 -0.047 0.000 0.901 64 M CB 2.343 34.928 32.600 -0.024 0.000 1.687 64 M HN -0.158 nan 8.290 nan 0.000 0.449 65 P HA 0.182 nan 4.420 nan 0.000 0.272 65 P C -1.021 176.320 177.300 0.069 0.000 1.223 65 P CA -0.321 62.801 63.100 0.036 0.000 0.784 65 P CB 0.650 32.407 31.700 0.095 0.000 0.923 66 V N 2.738 122.684 119.914 0.054 0.000 2.427 66 V HA 0.308 4.427 4.120 -0.001 0.000 0.286 66 V C 0.346 176.435 176.094 -0.009 0.000 1.034 66 V CA -0.567 61.730 62.300 -0.005 0.000 0.893 66 V CB 1.830 33.655 31.823 0.003 0.000 0.982 66 V HN 0.267 nan 8.190 nan 0.000 0.452 67 V N 5.955 125.747 119.914 -0.203 0.000 2.531 67 V HA 0.454 4.574 4.120 -0.001 0.000 0.301 67 V C -0.285 175.762 176.094 -0.078 0.000 1.034 67 V CA -0.571 61.580 62.300 -0.248 0.000 0.865 67 V CB 1.849 33.237 31.823 -0.725 0.000 0.995 67 V HN 0.650 nan 8.190 nan 0.000 0.424 68 L N 4.286 125.545 121.223 0.060 0.000 2.265 68 L HA 0.685 5.024 4.340 -0.001 0.000 0.288 68 L C 0.576 177.528 176.870 0.136 0.000 1.058 68 L CA -0.283 54.625 54.840 0.113 0.000 0.809 68 L CB 1.279 43.401 42.059 0.105 0.000 1.179 68 L HN 0.749 nan 8.230 nan 0.000 0.429 69 A N 6.292 129.181 122.820 0.116 0.000 2.294 69 A HA 0.626 4.946 4.320 -0.001 0.000 0.316 69 A C -0.331 177.174 177.584 -0.132 0.000 1.359 69 A CA -0.485 51.566 52.037 0.024 0.000 0.956 69 A CB 0.101 19.180 19.000 0.131 0.000 1.155 69 A HN 0.681 nan 8.150 nan 0.000 0.544 70 L N 3.418 124.531 121.223 -0.184 0.000 2.276 70 L HA 0.510 4.849 4.340 -0.001 0.000 0.286 70 L C -0.663 176.096 176.870 -0.184 0.000 1.061 70 L CA -0.721 54.025 54.840 -0.157 0.000 0.807 70 L CB 1.298 43.291 42.059 -0.109 0.000 1.177 70 L HN 0.374 nan 8.230 nan 0.000 0.429 71 V N 1.708 121.529 119.914 -0.154 0.000 2.448 71 V HA 0.332 4.452 4.120 -0.001 0.000 0.295 71 V C 0.412 176.443 176.094 -0.105 0.000 1.025 71 V CA -0.654 61.562 62.300 -0.141 0.000 0.859 71 V CB 1.662 33.402 31.823 -0.138 0.000 0.988 71 V HN 0.931 nan 8.190 nan 0.000 0.431 72 S N 3.185 118.831 115.700 -0.091 0.000 2.617 72 S HA 0.094 4.563 4.470 -0.001 0.000 0.259 72 S C 1.159 175.722 174.600 -0.061 0.000 1.301 72 S CA 0.264 58.422 58.200 -0.069 0.000 0.984 72 S CB 0.437 63.602 63.200 -0.058 0.000 0.954 72 S HN 0.902 nan 8.310 nan 0.000 0.572 73 N N 0.541 119.212 118.700 -0.049 0.000 2.453 73 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 73 N C 0.355 175.842 175.510 -0.039 0.000 1.041 73 N CA 1.263 54.288 53.050 -0.042 0.000 0.900 73 N CB -0.538 37.928 38.487 -0.034 0.000 0.961 73 N HN 0.827 nan 8.380 nan 0.000 0.443 74 D N -2.902 117.475 120.400 -0.039 0.000 2.501 74 D HA 0.272 4.912 4.640 -0.001 0.000 0.224 74 D C 0.895 177.171 176.300 -0.039 0.000 1.202 74 D CA -0.202 53.778 54.000 -0.034 0.000 0.829 74 D CB -0.177 40.606 40.800 -0.027 0.000 1.023 74 D HN 0.269 nan 8.370 nan 0.000 0.499 75 G N -0.350 108.419 108.800 -0.051 0.000 2.154 75 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.186 75 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.186 75 G C 0.130 174.990 174.900 -0.066 0.000 1.000 75 G CA -0.052 45.013 45.100 -0.058 0.000 0.664 75 G HN 0.365 nan 8.290 nan 0.000 0.513 76 T N 0.957 115.469 114.554 -0.069 0.000 2.817 76 T HA 0.550 4.900 4.350 -0.001 0.000 0.293 76 T C 0.306 174.934 174.700 -0.120 0.000 0.964 76 T CA -0.152 61.903 62.100 -0.076 0.000 1.085 76 T CB 2.382 71.215 68.868 -0.058 0.000 0.921 76 T HN 0.511 nan 8.240 nan 0.000 0.502 77 V N 3.789 123.609 119.914 -0.157 0.000 2.459 77 V HA 0.576 4.696 4.120 -0.001 0.000 0.295 77 V C 0.170 176.043 176.094 -0.368 0.000 1.029 77 V CA -0.724 61.402 62.300 -0.290 0.000 0.874 77 V CB 1.859 33.473 31.823 -0.350 0.000 0.985 77 V HN 0.972 nan 8.190 nan 0.000 0.438 78 T N 4.128 118.429 114.554 -0.421 0.000 2.886 78 T HA 0.676 5.025 4.350 -0.001 0.000 0.292 78 T C -1.272 173.205 174.700 -0.372 0.000 1.012 78 T CA -0.392 61.531 62.100 -0.296 0.000 0.982 78 T CB 1.214 70.046 68.868 -0.059 0.000 1.018 78 T HN 0.427 nan 8.240 nan 0.000 0.451 79 Y N 1.097 121.379 120.300 -0.031 0.000 2.377 79 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 79 Y C -0.689 175.124 175.900 -0.146 0.000 1.011 79 Y CA -1.105 56.956 58.100 -0.064 0.000 1.093 79 Y CB 1.193 39.565 38.460 -0.147 0.000 1.201 79 Y HN 0.557 nan 8.280 nan 0.000 0.455 80 Y N 1.346 121.609 120.300 -0.061 0.000 2.409 80 Y HA 0.400 4.950 4.550 -0.001 0.000 0.343 80 Y C -0.700 175.110 175.900 -0.151 0.000 0.973 80 Y CA -1.710 56.319 58.100 -0.119 0.000 1.064 80 Y CB 1.090 39.529 38.460 -0.035 0.000 1.207 80 Y HN 0.524 nan 8.280 nan 0.000 0.452 81 Y N 1.879 122.235 120.300 0.093 0.000 2.480 81 Y HA 0.374 4.924 4.550 -0.001 0.000 0.338 81 Y C 0.227 176.186 175.900 0.098 0.000 1.220 81 Y CA -0.123 58.013 58.100 0.060 0.000 1.430 81 Y CB 0.585 39.064 38.460 0.032 0.000 1.311 81 Y HN 0.350 nan 8.280 nan 0.000 0.575 82 V N 4.242 124.290 119.914 0.223 0.000 2.925 82 V HA 0.741 4.861 4.120 -0.001 0.000 0.311 82 V C -1.106 175.043 176.094 0.092 0.000 1.104 82 V CA -0.751 61.634 62.300 0.142 0.000 0.954 82 V CB 1.991 33.875 31.823 0.102 0.000 1.022 82 V HN 0.939 nan 8.190 nan 0.000 0.427 83 R N 3.625 124.163 120.500 0.064 0.000 2.739 83 R HA 0.570 4.910 4.340 -0.001 0.000 0.271 83 R C -1.501 174.812 176.300 0.022 0.000 1.010 83 R CA -1.082 55.037 56.100 0.033 0.000 0.897 83 R CB 1.995 32.307 30.300 0.021 0.000 1.236 83 R HN 0.597 nan 8.270 nan 0.000 0.466 84 K N 2.272 122.678 120.400 0.009 0.000 2.312 84 K HA 0.286 4.605 4.320 -0.001 0.000 0.287 84 K C -0.498 176.105 176.600 0.006 0.000 1.062 84 K CA -0.442 55.849 56.287 0.006 0.000 0.934 84 K CB 0.659 33.159 32.500 -0.001 0.000 1.027 84 K HN 0.485 nan 8.250 nan 0.000 0.478 85 I N 4.441 125.016 120.570 0.008 0.000 2.519 85 I HA 0.151 4.321 4.170 -0.001 0.000 0.287 85 I C 0.259 176.379 176.117 0.004 0.000 1.047 85 I CA -0.289 61.016 61.300 0.008 0.000 1.381 85 I CB 1.067 39.075 38.000 0.013 0.000 1.417 85 I HN 0.493 nan 8.210 nan 0.000 0.540 86 R N 5.430 125.931 120.500 0.001 0.000 2.312 86 R HA 0.365 4.705 4.340 -0.001 0.000 0.310 86 R C -1.124 175.177 176.300 0.001 0.000 1.064 86 R CA -0.766 55.334 56.100 -0.001 0.000 0.983 86 R CB 0.933 31.230 30.300 -0.004 0.000 1.139 86 R HN 0.381 nan 8.270 nan 0.000 0.536 87 L N 5.374 126.598 121.223 0.003 0.000 2.369 87 L HA 0.320 4.659 4.340 -0.001 0.000 0.279 87 L C -1.709 175.162 176.870 0.002 0.000 1.108 87 L CA -1.577 53.267 54.840 0.005 0.000 0.852 87 L CB 0.259 42.323 42.059 0.008 0.000 1.169 87 L HN 0.446 nan 8.230 nan 0.000 0.452 88 P HA 0.133 nan 4.420 nan 0.000 0.274 88 P C -0.665 176.630 177.300 -0.007 0.000 1.231 88 P CA -0.631 62.465 63.100 -0.007 0.000 0.790 88 P CB 0.538 32.232 31.700 -0.010 0.000 0.951 89 R N 1.975 122.466 120.500 -0.014 0.000 2.698 89 R HA -0.025 4.315 4.340 -0.001 0.000 0.266 89 R C 0.316 176.601 176.300 -0.024 0.000 1.026 89 R CA -0.136 55.955 56.100 -0.016 0.000 1.102 89 R CB 0.021 30.308 30.300 -0.021 0.000 0.978 89 R HN 0.409 nan 8.270 nan 0.000 0.436 90 N N 3.959 122.650 118.700 -0.014 0.000 2.406 90 N HA -0.017 4.722 4.740 -0.001 0.000 0.251 90 N C 0.700 176.165 175.510 -0.075 0.000 1.069 90 N CA -0.196 52.849 53.050 -0.009 0.000 0.947 90 N CB 0.759 39.272 38.487 0.042 0.000 1.111 90 N HN 0.682 nan 8.380 nan 0.000 0.497 91 I N 4.375 124.821 120.570 -0.206 0.000 2.454 91 I HA -0.164 4.005 4.170 -0.001 0.000 0.254 91 I C 0.526 176.429 176.117 -0.357 0.000 1.156 91 I CA 1.492 62.590 61.300 -0.338 0.000 1.433 91 I CB -0.254 37.435 38.000 -0.518 0.000 1.082 91 I HN 0.603 nan 8.210 nan 0.000 0.432 92 Y N 0.666 120.966 120.300 0.000 0.000 2.490 92 Y HA 0.469 5.018 4.550 -0.000 0.000 0.281 92 Y C 1.519 177.419 175.900 0.001 0.000 1.174 92 Y CA -0.084 58.016 58.100 0.001 0.000 1.295 92 Y CB -0.808 37.653 38.460 0.001 0.000 1.062 92 Y HN 0.092 nan 8.280 nan 0.000 0.522 93 A N 1.294 124.166 122.820 0.087 0.000 2.567 93 A HA -0.007 4.312 4.320 -0.001 0.000 0.240 93 A C 0.333 177.947 177.584 0.049 0.000 1.053 93 A CA -0.258 51.814 52.037 0.059 0.000 0.755 93 A CB 0.030 19.046 19.000 0.028 0.000 0.978 93 A HN 0.208 nan 8.150 nan 0.000 0.507 94 E N 1.226 121.454 120.200 0.047 0.000 2.392 94 E HA 0.308 4.657 4.350 -0.001 0.000 0.264 94 E C 0.762 177.375 176.600 0.022 0.000 1.024 94 E CA 0.547 56.968 56.400 0.035 0.000 0.903 94 E CB 0.773 30.491 29.700 0.030 0.000 0.963 94 E HN 0.764 nan 8.360 nan 0.000 0.432 95 A N 2.889 125.719 122.820 0.017 0.000 2.561 95 A HA 0.172 4.492 4.320 -0.001 0.000 0.234 95 A C 0.281 177.871 177.584 0.010 0.000 1.055 95 A CA -0.084 51.960 52.037 0.011 0.000 0.756 95 A CB 0.302 19.307 19.000 0.009 0.000 0.986 95 A HN 0.352 nan 8.150 nan 0.000 0.505 96 V N 0.000 119.918 119.914 0.007 0.000 2.409 96 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 96 V CA 0.000 62.304 62.300 0.006 0.000 1.235 96 V CB 0.000 31.826 31.823 0.006 0.000 1.184 96 V HN 0.000 nan 8.190 nan 0.000 0.556