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 1t2p_1_A DATA FIRST_RESID 62 DATA SEQUENCE KPQIPKDKSK VAGYIEIPDA DIKEPVYPGP ATPEQLNRGV SFAEENESLD DATA SEQUENCE DQNISIAGHT FIDRPNYQFT NLKAAKKGSM VYFKVGNETR KYKMTSIRDV DATA SEQUENCE KPTDVGVLDE QKGKDKQLTL ITCDDYNEKT GVWEKRKIFV ATEVK 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 62 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.601 176.600 0.001 0.000 0.988 62 K CA 0.000 56.287 56.287 0.001 0.000 0.838 62 K CB 0.000 32.502 32.500 0.003 0.000 1.064 63 P HA 0.137 nan 4.420 nan 0.000 0.269 63 P C -0.858 176.449 177.300 0.012 0.000 1.205 63 P CA 0.033 63.136 63.100 0.005 0.000 0.780 63 P CB 0.495 32.203 31.700 0.014 0.000 0.858 64 Q N 0.722 120.533 119.800 0.018 0.000 2.320 64 Q HA 0.502 4.842 4.340 -0.001 0.000 0.272 64 Q C -1.568 174.456 176.000 0.041 0.000 1.023 64 Q CA -0.246 55.569 55.803 0.020 0.000 0.855 64 Q CB 1.239 29.987 28.738 0.016 0.000 1.367 64 Q HN 0.323 nan 8.270 nan 0.000 0.406 65 I N 5.193 125.784 120.570 0.034 0.000 2.304 65 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 65 I C -1.900 174.260 176.117 0.071 0.000 1.018 65 I CA -2.010 59.335 61.300 0.075 0.000 1.260 65 I CB 1.339 39.353 38.000 0.023 0.000 1.390 65 I HN 0.525 nan 8.210 nan 0.000 0.475 66 P HA -0.018 nan 4.420 nan 0.000 0.264 66 P C -0.056 177.287 177.300 0.072 0.000 1.179 66 P CA 0.026 63.167 63.100 0.070 0.000 0.763 66 P CB 0.593 32.337 31.700 0.073 0.000 0.806 67 K N 0.655 121.088 120.400 0.055 0.000 2.228 67 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 67 K C 0.694 177.329 176.600 0.059 0.000 1.051 67 K CA 0.841 57.158 56.287 0.051 0.000 0.960 67 K CB -0.302 32.220 32.500 0.037 0.000 0.743 67 K HN 0.435 nan 8.250 nan 0.000 0.458 68 D N 1.186 121.623 120.400 0.062 0.000 2.338 68 D HA 0.004 4.644 4.640 -0.001 0.000 0.255 68 D C 0.381 176.737 176.300 0.094 0.000 1.237 68 D CA 0.051 54.091 54.000 0.066 0.000 0.883 68 D CB 0.686 41.522 40.800 0.060 0.000 1.087 68 D HN -0.167 nan 8.370 nan 0.000 0.485 69 K N 1.739 122.192 120.400 0.089 0.000 2.360 69 K HA -0.106 4.214 4.320 -0.001 0.000 0.201 69 K C 1.521 178.213 176.600 0.153 0.000 1.046 69 K CA 0.648 57.002 56.287 0.111 0.000 0.940 69 K CB -0.288 32.252 32.500 0.067 0.000 0.748 69 K HN 0.462 nan 8.250 nan 0.000 0.465 70 S N -0.151 115.630 115.700 0.135 0.000 2.575 70 S HA 0.099 4.569 4.470 -0.001 0.000 0.215 70 S C 0.425 175.194 174.600 0.281 0.000 0.966 70 S CA -0.252 58.049 58.200 0.169 0.000 0.911 70 S CB 0.123 63.377 63.200 0.090 0.000 0.780 70 S HN 0.062 nan 8.310 nan 0.000 0.514 71 K N 1.575 122.107 120.400 0.221 0.000 2.159 71 K HA 0.493 4.812 4.320 -0.001 0.000 0.266 71 K C -0.858 175.722 176.600 -0.032 0.000 0.975 71 K CA -0.733 55.623 56.287 0.115 0.000 0.865 71 K CB 2.037 34.578 32.500 0.069 0.000 1.087 71 K HN 0.012 nan 8.250 nan 0.000 0.446 72 V N 2.897 122.660 119.914 -0.251 0.000 2.529 72 V HA -0.041 4.078 4.120 -0.001 0.000 0.292 72 V C 1.069 177.053 176.094 -0.182 0.000 1.028 72 V CA 0.516 62.512 62.300 -0.506 0.000 1.074 72 V CB 0.875 32.447 31.823 -0.419 0.000 0.958 72 V HN 1.032 nan 8.190 nan 0.000 0.481 73 A N 3.674 126.416 122.820 -0.129 0.000 2.063 73 A HA 0.654 4.973 4.320 -0.001 0.000 0.211 73 A C 1.059 178.694 177.584 0.086 0.000 1.177 73 A CA 0.923 53.006 52.037 0.077 0.000 0.759 73 A CB 0.114 19.307 19.000 0.322 0.000 0.857 73 A HN 1.222 nan 8.150 nan 0.000 0.468 74 G N -2.583 106.230 108.800 0.023 0.000 2.341 74 G HA2 0.445 4.404 3.960 -0.001 0.000 0.299 74 G HA3 0.445 4.404 3.960 -0.001 0.000 0.299 74 G C -1.974 172.988 174.900 0.104 0.000 1.274 74 G CA -0.511 44.629 45.100 0.066 0.000 0.853 74 G HN 0.054 nan 8.290 nan 0.000 0.493 75 Y N -0.859 119.444 120.300 0.004 0.000 2.442 75 Y HA 0.725 5.274 4.550 -0.001 0.000 0.344 75 Y C -0.519 175.502 175.900 0.202 0.000 0.976 75 Y CA -0.708 57.427 58.100 0.058 0.000 1.040 75 Y CB 2.332 40.808 38.460 0.027 0.000 1.228 75 Y HN 0.566 nan 8.280 nan 0.000 0.451 76 I N 3.518 124.229 120.570 0.236 0.000 2.433 76 I HA 0.465 4.634 4.170 -0.001 0.000 0.292 76 I C -1.293 174.958 176.117 0.223 0.000 1.001 76 I CA -0.639 60.821 61.300 0.267 0.000 1.119 76 I CB 1.363 39.460 38.000 0.162 0.000 1.289 76 I HN 0.647 nan 8.210 nan 0.000 0.438 77 E N 7.282 127.611 120.200 0.216 0.000 2.275 77 E HA 0.506 4.856 4.350 -0.001 0.000 0.270 77 E C -1.394 175.187 176.600 -0.031 0.000 0.882 77 E CA -0.513 55.975 56.400 0.148 0.000 0.758 77 E CB 2.435 32.305 29.700 0.284 0.000 1.195 77 E HN 0.369 nan 8.360 nan 0.000 0.419 78 I N 3.972 124.496 120.570 -0.078 0.000 2.623 78 I HA 0.211 4.381 4.170 -0.001 0.000 0.275 78 I C -2.128 173.915 176.117 -0.123 0.000 1.108 78 I CA -1.853 59.346 61.300 -0.167 0.000 1.120 78 I CB 1.255 39.126 38.000 -0.215 0.000 1.249 78 I HN 0.309 nan 8.210 nan 0.000 0.500 79 P HA -0.196 nan 4.420 nan 0.000 0.216 79 P C 0.923 178.193 177.300 -0.050 0.000 1.157 79 P CA 1.489 64.553 63.100 -0.061 0.000 0.880 79 P CB 0.251 31.912 31.700 -0.065 0.000 0.791 80 D N -1.365 118.993 120.400 -0.070 0.000 2.309 80 D HA -0.077 4.563 4.640 -0.001 0.000 0.212 80 D C 1.554 177.825 176.300 -0.048 0.000 0.968 80 D CA 1.269 55.239 54.000 -0.049 0.000 0.882 80 D CB -0.357 40.413 40.800 -0.050 0.000 0.918 80 D HN 0.185 nan 8.370 nan 0.000 0.503 81 A N 0.043 122.822 122.820 -0.069 0.000 2.390 81 A HA 0.074 4.394 4.320 -0.001 0.000 0.232 81 A C 0.169 177.729 177.584 -0.040 0.000 1.233 81 A CA -0.080 51.915 52.037 -0.070 0.000 0.907 81 A CB 0.436 19.357 19.000 -0.132 0.000 0.967 81 A HN -0.057 nan 8.150 nan 0.000 0.512 82 D N -0.647 119.738 120.400 -0.025 0.000 2.870 82 D HA -0.150 4.489 4.640 -0.001 0.000 0.228 82 D C -0.288 176.021 176.300 0.015 0.000 1.147 82 D CA 0.964 54.966 54.000 0.003 0.000 0.757 82 D CB -1.447 39.358 40.800 0.009 0.000 1.091 82 D HN 0.546 nan 8.370 nan 0.000 0.429 83 I N 0.534 121.107 120.570 0.004 0.000 2.336 83 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 83 I C 0.524 176.683 176.117 0.069 0.000 0.991 83 I CA -0.354 60.965 61.300 0.031 0.000 1.227 83 I CB 1.676 39.682 38.000 0.010 0.000 1.366 83 I HN -0.173 nan 8.210 nan 0.000 0.466 84 K N 6.481 126.940 120.400 0.098 0.000 2.716 84 K HA 0.365 4.685 4.320 -0.001 0.000 0.249 84 K C -1.438 175.234 176.600 0.120 0.000 1.004 84 K CA -0.464 55.926 56.287 0.173 0.000 0.968 84 K CB 1.218 33.836 32.500 0.197 0.000 1.214 84 K HN 0.452 nan 8.250 nan 0.000 0.476 85 E N 3.520 123.720 120.200 0.001 0.000 2.314 85 E HA 0.387 4.736 4.350 -0.001 0.000 0.272 85 E C -2.793 173.352 176.600 -0.758 0.000 0.884 85 E CA -2.248 53.992 56.400 -0.266 0.000 0.753 85 E CB 2.198 31.780 29.700 -0.196 0.000 1.213 85 E HN 0.379 nan 8.360 nan 0.000 0.432 86 P HA 0.150 nan 4.420 nan 0.000 0.275 86 P C -0.615 176.346 177.300 -0.565 0.000 1.227 86 P CA -0.350 62.094 63.100 -1.093 0.000 0.781 86 P CB 0.718 32.031 31.700 -0.645 0.000 0.906 87 V N 4.357 123.974 119.914 -0.495 0.000 2.417 87 V HA 0.328 4.448 4.120 -0.001 0.000 0.291 87 V C -0.376 175.467 176.094 -0.417 0.000 1.024 87 V CA -0.396 61.666 62.300 -0.397 0.000 0.861 87 V CB 0.346 31.925 31.823 -0.407 0.000 0.985 87 V HN 0.424 nan 8.190 nan 0.000 0.436 88 Y N 4.621 124.765 120.300 -0.261 0.000 2.488 88 Y HA 0.511 5.061 4.550 0.000 0.000 0.325 88 Y C -2.080 173.806 175.900 -0.024 0.000 1.204 88 Y CA -2.669 55.366 58.100 -0.108 0.000 1.229 88 Y CB 0.950 39.359 38.460 -0.085 0.000 1.274 88 Y HN 0.434 nan 8.280 nan 0.000 0.493 89 P HA 0.065 nan 4.420 nan 0.000 0.268 89 P C -0.029 177.432 177.300 0.268 0.000 1.208 89 P CA 0.159 63.465 63.100 0.343 0.000 0.777 89 P CB 0.571 32.409 31.700 0.230 0.000 0.875 90 G N 2.086 111.063 108.800 0.295 0.000 2.532 90 G HA2 0.475 4.435 3.960 -0.001 0.000 0.291 90 G HA3 0.475 4.435 3.960 -0.001 0.000 0.291 90 G C -2.508 172.469 174.900 0.129 0.000 1.349 90 G CA -1.397 43.822 45.100 0.198 0.000 1.038 90 G HN 0.332 nan 8.290 nan 0.000 0.518 91 P HA 0.271 nan 4.420 nan 0.000 0.274 91 P C -0.442 176.921 177.300 0.106 0.000 1.246 91 P CA -0.105 63.064 63.100 0.115 0.000 0.795 91 P CB 1.136 32.899 31.700 0.104 0.000 1.006 92 A N 1.571 124.469 122.820 0.130 0.000 2.981 92 A HA 0.325 4.644 4.320 -0.001 0.000 0.280 92 A C 0.967 178.692 177.584 0.234 0.000 1.797 92 A CA -0.011 52.098 52.037 0.120 0.000 1.456 92 A CB -1.626 17.413 19.000 0.066 0.000 1.057 92 A HN 0.599 nan 8.150 nan 0.000 0.602 93 T N -1.039 113.552 114.554 0.061 0.000 2.862 93 T HA 0.491 4.841 4.350 -0.001 0.000 0.276 93 T C -1.909 172.740 174.700 -0.086 0.000 0.974 93 T CA -1.764 60.235 62.100 -0.167 0.000 0.966 93 T CB 0.952 69.703 68.868 -0.195 0.000 1.072 93 T HN 0.105 nan 8.240 nan 0.000 0.538 94 P HA -0.087 nan 4.420 nan 0.000 0.216 94 P C 1.482 178.784 177.300 0.003 0.000 1.150 94 P CA 1.098 64.190 63.100 -0.013 0.000 0.837 94 P CB 0.095 31.680 31.700 -0.192 0.000 0.786 95 E N -0.466 119.688 120.200 -0.076 0.000 2.031 95 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 95 E C 1.994 178.543 176.600 -0.085 0.000 0.994 95 E CA 1.113 57.473 56.400 -0.066 0.000 0.800 95 E CB -0.352 29.307 29.700 -0.069 0.000 0.752 95 E HN 0.067 nan 8.360 nan 0.000 0.447 96 Q N 0.129 119.879 119.800 -0.082 0.000 2.061 96 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 96 Q C 2.197 178.102 176.000 -0.159 0.000 0.984 96 Q CA 0.905 56.637 55.803 -0.119 0.000 0.846 96 Q CB -0.270 28.437 28.738 -0.051 0.000 0.902 96 Q HN 0.374 nan 8.270 nan 0.000 0.421 97 L N 1.095 122.265 121.223 -0.087 0.000 2.456 97 L HA -0.097 4.242 4.340 -0.001 0.000 0.224 97 L C 1.754 178.620 176.870 -0.006 0.000 1.148 97 L CA 1.016 55.799 54.840 -0.095 0.000 0.825 97 L CB -1.155 40.818 42.059 -0.143 0.000 0.937 97 L HN 0.251 nan 8.230 nan 0.000 0.450 98 N N 0.418 119.106 118.700 -0.020 0.000 2.354 98 N HA -0.094 4.645 4.740 -0.001 0.000 0.179 98 N C 1.937 177.386 175.510 -0.101 0.000 1.021 98 N CA 0.794 53.837 53.050 -0.011 0.000 0.887 98 N CB 0.227 38.699 38.487 -0.025 0.000 0.974 98 N HN 0.242 nan 8.380 nan 0.000 0.437 99 R N -1.039 119.305 120.500 -0.260 0.000 2.075 99 R HA 0.277 4.616 4.340 -0.001 0.000 0.226 99 R C 0.850 176.870 176.300 -0.466 0.000 1.114 99 R CA 0.940 56.743 56.100 -0.495 0.000 0.972 99 R CB -0.006 29.710 30.300 -0.974 0.000 0.869 99 R HN 0.195 nan 8.270 nan 0.000 0.437 100 G N -0.889 107.686 108.800 -0.375 0.000 2.327 100 G HA2 0.117 4.077 3.960 -0.001 0.000 0.291 100 G HA3 0.117 4.077 3.960 -0.001 0.000 0.291 100 G C -1.313 173.464 174.900 -0.205 0.000 1.290 100 G CA -0.995 43.996 45.100 -0.181 0.000 0.857 100 G HN -0.064 nan 8.290 nan 0.000 0.520 101 V N 0.792 120.538 119.914 -0.281 0.000 2.788 101 V HA 0.454 4.573 4.120 -0.001 0.000 0.307 101 V C 0.517 176.447 176.094 -0.273 0.000 1.069 101 V CA 0.713 62.746 62.300 -0.444 0.000 1.173 101 V CB 0.897 32.365 31.823 -0.591 0.000 0.925 101 V HN 0.887 nan 8.190 nan 0.000 0.492 102 S N 2.921 118.435 115.700 -0.310 0.000 2.588 102 S HA 0.639 5.109 4.470 -0.001 0.000 0.275 102 S C -0.788 173.669 174.600 -0.239 0.000 1.130 102 S CA -0.667 57.395 58.200 -0.230 0.000 0.855 102 S CB 1.419 64.576 63.200 -0.071 0.000 1.116 102 S HN 0.387 nan 8.310 nan 0.000 0.472 103 F N 1.580 121.530 119.950 -0.000 0.000 2.563 103 F HA 0.241 4.768 4.527 -0.001 0.000 0.363 103 F C 1.719 177.519 175.800 -0.001 0.000 1.123 103 F CA 0.020 58.014 58.000 -0.009 0.000 1.307 103 F CB 0.498 39.508 39.000 0.017 0.000 1.115 103 F HN 0.831 nan 8.300 nan 0.000 0.592 104 A N 2.395 125.328 122.820 0.188 0.000 1.930 104 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 104 A C 0.533 178.202 177.584 0.141 0.000 1.175 104 A CA 1.069 53.183 52.037 0.129 0.000 0.627 104 A CB -0.431 18.630 19.000 0.103 0.000 0.815 104 A HN 0.794 nan 8.150 nan 0.000 0.443 105 E N -1.428 118.855 120.200 0.139 0.000 2.207 105 E HA 0.322 4.672 4.350 -0.001 0.000 0.270 105 E C 0.264 176.919 176.600 0.093 0.000 0.927 105 E CA -0.422 56.037 56.400 0.099 0.000 0.799 105 E CB 1.645 31.382 29.700 0.063 0.000 1.172 105 E HN 0.401 nan 8.360 nan 0.000 0.404 106 E N 2.259 122.503 120.200 0.074 0.000 2.106 106 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 106 E C 0.935 177.554 176.600 0.031 0.000 0.984 106 E CA 1.068 57.506 56.400 0.063 0.000 0.806 106 E CB 0.154 29.887 29.700 0.055 0.000 0.750 106 E HN 0.513 nan 8.360 nan 0.000 0.458 107 N N 1.190 119.900 118.700 0.016 0.000 2.362 107 N HA -0.075 4.665 4.740 -0.001 0.000 0.204 107 N C -0.106 175.381 175.510 -0.039 0.000 1.166 107 N CA 0.047 53.093 53.050 -0.006 0.000 0.831 107 N CB 0.112 38.600 38.487 0.002 0.000 1.008 107 N HN 0.014 nan 8.380 nan 0.000 0.472 108 E N 0.982 121.142 120.200 -0.067 0.000 2.442 108 E HA 0.121 4.471 4.350 -0.001 0.000 0.262 108 E C -0.916 175.562 176.600 -0.203 0.000 1.004 108 E CA 0.216 56.526 56.400 -0.149 0.000 0.928 108 E CB 0.569 30.123 29.700 -0.243 0.000 0.937 108 E HN 0.157 nan 8.360 nan 0.000 0.446 109 S N 4.403 120.003 115.700 -0.166 0.000 2.538 109 S HA 0.266 4.736 4.470 -0.001 0.000 0.288 109 S C 0.411 174.953 174.600 -0.097 0.000 1.108 109 S CA -0.828 57.297 58.200 -0.125 0.000 0.971 109 S CB 1.031 64.196 63.200 -0.058 0.000 1.041 109 S HN 0.480 nan 8.310 nan 0.000 0.483 110 L N 2.611 123.799 121.223 -0.059 0.000 2.549 110 L HA -0.029 4.311 4.340 -0.001 0.000 0.229 110 L C 1.729 178.644 176.870 0.076 0.000 1.158 110 L CA 1.432 56.303 54.840 0.052 0.000 0.842 110 L CB -1.184 40.932 42.059 0.096 0.000 0.952 110 L HN 0.774 nan 8.230 nan 0.000 0.452 111 D N -1.856 118.565 120.400 0.035 0.000 2.369 111 D HA -0.033 4.607 4.640 -0.001 0.000 0.211 111 D C 0.172 176.495 176.300 0.037 0.000 1.077 111 D CA -0.308 53.717 54.000 0.041 0.000 0.842 111 D CB 0.256 41.070 40.800 0.024 0.000 0.947 111 D HN 0.146 nan 8.370 nan 0.000 0.509 112 D N 1.190 121.606 120.400 0.027 0.000 2.368 112 D HA -0.051 4.588 4.640 -0.001 0.000 0.240 112 D C 1.385 177.711 176.300 0.043 0.000 1.169 112 D CA -0.171 53.843 54.000 0.023 0.000 0.906 112 D CB 1.165 41.966 40.800 0.003 0.000 1.187 112 D HN -0.159 nan 8.370 nan 0.000 0.435 113 Q N 1.119 120.941 119.800 0.038 0.000 2.167 113 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 113 Q C -0.274 175.760 176.000 0.056 0.000 0.970 113 Q CA 1.174 57.006 55.803 0.050 0.000 0.855 113 Q CB 0.091 28.851 28.738 0.037 0.000 0.911 113 Q HN 0.448 nan 8.270 nan 0.000 0.438 114 N N -0.169 118.552 118.700 0.035 0.000 2.399 114 N HA 0.337 5.077 4.740 -0.001 0.000 0.284 114 N C -1.651 173.860 175.510 0.001 0.000 1.025 114 N CA -0.306 52.757 53.050 0.021 0.000 0.885 114 N CB 1.068 39.563 38.487 0.014 0.000 1.339 114 N HN -0.008 nan 8.380 nan 0.000 0.487 115 I N 2.029 122.585 120.570 -0.023 0.000 2.354 115 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 115 I C -0.219 175.869 176.117 -0.049 0.000 0.989 115 I CA -0.595 60.676 61.300 -0.049 0.000 1.188 115 I CB 1.659 39.603 38.000 -0.094 0.000 1.342 115 I HN 0.443 nan 8.210 nan 0.000 0.457 116 S N 7.111 122.825 115.700 0.024 0.000 2.451 116 S HA 0.651 5.121 4.470 -0.001 0.000 0.301 116 S C -0.361 174.306 174.600 0.112 0.000 1.116 116 S CA -0.495 57.731 58.200 0.043 0.000 1.093 116 S CB 1.228 64.459 63.200 0.052 0.000 1.017 116 S HN 0.342 nan 8.310 nan 0.000 0.482 117 I N 2.351 122.944 120.570 0.038 0.000 2.498 117 I HA 0.604 4.774 4.170 -0.001 0.000 0.290 117 I C -0.098 176.046 176.117 0.045 0.000 1.032 117 I CA -0.699 60.597 61.300 -0.006 0.000 1.073 117 I CB 1.846 39.786 38.000 -0.100 0.000 1.251 117 I HN 0.670 nan 8.210 nan 0.000 0.426 118 A N 4.197 126.961 122.820 -0.093 0.000 2.320 118 A HA 0.972 5.292 4.320 -0.001 0.000 0.334 118 A C -0.201 177.051 177.584 -0.554 0.000 1.147 118 A CA -0.512 51.410 52.037 -0.190 0.000 0.820 118 A CB 1.540 20.406 19.000 -0.224 0.000 1.218 118 A HN 0.841 nan 8.150 nan 0.000 0.482 119 G N -0.491 107.906 108.800 -0.672 0.000 2.704 119 G HA2 0.533 4.492 3.960 -0.001 0.000 0.293 119 G HA3 0.533 4.492 3.960 -0.001 0.000 0.293 119 G C -1.340 173.202 174.900 -0.596 0.000 1.421 119 G CA -0.589 43.908 45.100 -1.005 0.000 0.870 119 G HN 0.874 nan 8.290 nan 0.000 0.492 120 H N -0.485 118.265 119.070 -0.532 0.000 2.615 120 H HA 0.517 5.072 4.556 -0.001 0.000 0.363 120 H C 0.066 175.339 175.328 -0.091 0.000 1.148 120 H CA 0.759 56.620 56.048 -0.313 0.000 1.401 120 H CB 1.153 30.827 29.762 -0.146 0.000 1.461 120 H HN 0.332 nan 8.280 nan 0.000 0.588 121 T N 4.560 119.257 114.554 0.238 0.000 2.833 121 T HA 0.231 4.581 4.350 -0.001 0.000 0.297 121 T C -1.121 173.802 174.700 0.372 0.000 1.015 121 T CA -0.508 61.740 62.100 0.248 0.000 0.963 121 T CB 0.051 69.022 68.868 0.171 0.000 0.955 121 T HN 0.401 nan 8.240 nan 0.000 0.449 122 F N 5.469 125.528 119.950 0.183 0.000 2.610 122 F HA 0.278 4.804 4.527 -0.001 0.000 0.355 122 F C 1.399 177.234 175.800 0.059 0.000 1.140 122 F CA -1.388 56.671 58.000 0.099 0.000 1.037 122 F CB 0.726 39.750 39.000 0.040 0.000 1.287 122 F HN 0.616 nan 8.300 nan 0.000 0.457 123 I N -0.189 120.515 120.570 0.223 0.000 2.315 123 I HA -0.245 3.925 4.170 -0.001 0.000 0.251 123 I C 0.976 176.975 176.117 -0.197 0.000 1.125 123 I CA 1.676 62.990 61.300 0.024 0.000 1.392 123 I CB -0.327 37.710 38.000 0.062 0.000 1.065 123 I HN 0.405 nan 8.210 nan 0.000 0.424 124 D N 1.180 121.256 120.400 -0.540 0.000 2.309 124 D HA -0.042 4.597 4.640 -0.001 0.000 0.212 124 D C 0.554 176.489 176.300 -0.609 0.000 0.968 124 D CA 1.048 54.623 54.000 -0.708 0.000 0.882 124 D CB 0.001 40.084 40.800 -1.195 0.000 0.918 124 D HN 0.455 nan 8.370 nan 0.000 0.503 125 R N -0.603 119.574 120.500 -0.537 0.000 2.721 125 R HA 0.161 4.500 4.340 -0.001 0.000 0.272 125 R C -2.140 174.131 176.300 -0.048 0.000 1.721 125 R CA -1.271 54.675 56.100 -0.256 0.000 1.325 125 R CB 1.730 31.869 30.300 -0.268 0.000 1.271 125 R HN -0.074 nan 8.270 nan 0.000 0.556 126 P HA -0.212 nan 4.420 nan 0.000 0.218 126 P C 0.185 177.513 177.300 0.047 0.000 1.150 126 P CA 1.338 64.445 63.100 0.011 0.000 0.841 126 P CB 0.237 31.934 31.700 -0.006 0.000 0.784 127 N N -2.810 115.927 118.700 0.061 0.000 2.338 127 N HA 0.043 4.783 4.740 -0.001 0.000 0.251 127 N C -0.509 175.080 175.510 0.132 0.000 1.199 127 N CA -0.298 52.798 53.050 0.076 0.000 0.879 127 N CB 0.167 38.684 38.487 0.051 0.000 1.159 127 N HN 0.182 nan 8.380 nan 0.000 0.514 128 Y N 2.935 123.249 120.300 0.022 0.000 2.365 128 Y HA 0.071 4.621 4.550 -0.000 0.000 0.340 128 Y C 1.328 177.258 175.900 0.050 0.000 1.016 128 Y CA 0.135 58.259 58.100 0.039 0.000 1.196 128 Y CB 0.091 38.595 38.460 0.073 0.000 1.167 128 Y HN 0.185 nan 8.280 nan 0.000 0.509 129 Q N 2.985 122.539 119.800 -0.411 0.000 2.224 129 Q HA -0.403 3.936 4.340 -0.001 0.000 0.415 129 Q C 0.531 176.528 176.000 -0.006 0.000 0.619 129 Q CA 2.427 57.980 55.803 -0.417 0.000 0.957 129 Q CB -1.331 26.939 28.738 -0.780 0.000 2.552 129 Q HN 0.852 nan 8.270 nan 0.000 0.903 130 F N 0.612 120.433 119.950 -0.216 0.000 2.639 130 F HA 0.109 4.635 4.527 -0.001 0.000 0.300 130 F C 1.886 177.609 175.800 -0.130 0.000 1.109 130 F CA -0.112 57.768 58.000 -0.201 0.000 1.335 130 F CB 0.390 39.243 39.000 -0.246 0.000 1.014 130 F HN 0.361 nan 8.300 nan 0.000 0.537 131 T N -0.235 114.397 114.554 0.130 0.000 2.746 131 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 131 T C 1.552 176.285 174.700 0.056 0.000 1.039 131 T CA 1.428 63.598 62.100 0.117 0.000 1.142 131 T CB -0.260 68.703 68.868 0.158 0.000 0.866 131 T HN 0.148 nan 8.240 nan 0.000 0.444 132 N N 0.524 119.239 118.700 0.024 0.000 2.314 132 N HA 0.119 4.858 4.740 -0.001 0.000 0.200 132 N C 1.261 176.716 175.510 -0.092 0.000 1.135 132 N CA -0.127 52.915 53.050 -0.014 0.000 0.835 132 N CB -0.299 38.186 38.487 -0.003 0.000 0.989 132 N HN 0.094 nan 8.380 nan 0.000 0.478 133 L N 1.317 122.421 121.223 -0.199 0.000 2.081 133 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 133 L C 2.195 178.855 176.870 -0.351 0.000 1.080 133 L CA 1.671 56.229 54.840 -0.471 0.000 0.754 133 L CB -0.559 40.932 42.059 -0.947 0.000 0.893 133 L HN 0.236 nan 8.230 nan 0.000 0.433 134 K N -0.160 120.188 120.400 -0.087 0.000 2.442 134 K HA -0.076 4.244 4.320 -0.001 0.000 0.199 134 K C 1.644 178.293 176.600 0.081 0.000 1.044 134 K CA 1.334 57.721 56.287 0.167 0.000 0.941 134 K CB -1.037 31.574 32.500 0.185 0.000 0.759 134 K HN 0.376 nan 8.250 nan 0.000 0.472 135 A N 1.273 124.094 122.820 0.000 0.000 2.067 135 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 135 A C 1.360 178.941 177.584 -0.006 0.000 1.158 135 A CA 0.850 52.886 52.037 -0.002 0.000 0.661 135 A CB -0.316 18.672 19.000 -0.021 0.000 0.801 135 A HN 0.487 nan 8.150 nan 0.000 0.452 136 A N 0.910 123.717 122.820 -0.022 0.000 2.309 136 A HA 0.551 4.871 4.320 -0.001 0.000 0.290 136 A C 0.233 177.844 177.584 0.046 0.000 1.206 136 A CA -0.596 51.429 52.037 -0.020 0.000 0.850 136 A CB 0.319 19.265 19.000 -0.089 0.000 1.118 136 A HN 0.239 nan 8.150 nan 0.000 0.523 137 K N 1.521 121.937 120.400 0.027 0.000 2.416 137 K HA 0.333 4.653 4.320 -0.001 0.000 0.244 137 K C 0.125 176.739 176.600 0.024 0.000 1.044 137 K CA -0.905 55.402 56.287 0.033 0.000 0.972 137 K CB 0.496 33.007 32.500 0.018 0.000 1.286 137 K HN 0.723 nan 8.250 nan 0.000 0.500 138 K N 0.204 120.614 120.400 0.016 0.000 2.511 138 K HA 0.003 4.323 4.320 -0.001 0.000 0.280 138 K C 0.675 177.282 176.600 0.011 0.000 1.008 138 K CA 1.441 57.735 56.287 0.012 0.000 1.050 138 K CB -0.255 32.248 32.500 0.005 0.000 0.889 138 K HN 0.739 nan 8.250 nan 0.000 0.484 139 G N 2.125 110.933 108.800 0.014 0.000 2.234 139 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 139 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 139 G C -0.045 174.858 174.900 0.005 0.000 0.997 139 G CA 0.178 45.285 45.100 0.013 0.000 0.623 139 G HN 0.649 nan 8.290 nan 0.000 0.514 140 S N 2.664 118.361 115.700 -0.005 0.000 2.546 140 S HA 0.444 4.913 4.470 -0.001 0.000 0.290 140 S C 0.976 175.546 174.600 -0.051 0.000 1.290 140 S CA 0.114 58.294 58.200 -0.032 0.000 1.069 140 S CB 0.400 63.574 63.200 -0.043 0.000 0.846 140 S HN 0.329 nan 8.310 nan 0.000 0.495 141 M N 3.350 122.897 119.600 -0.089 0.000 2.238 141 M HA 0.255 4.735 4.480 -0.001 0.000 0.347 141 M C -0.293 175.841 176.300 -0.276 0.000 1.173 141 M CA 0.143 55.356 55.300 -0.145 0.000 1.147 141 M CB 0.271 32.759 32.600 -0.185 0.000 1.547 141 M HN 0.289 nan 8.290 nan 0.000 0.455 142 V N 4.836 124.640 119.914 -0.182 0.000 2.638 142 V HA 0.449 4.569 4.120 -0.001 0.000 0.306 142 V C -1.171 174.969 176.094 0.076 0.000 1.052 142 V CA -0.734 61.479 62.300 -0.144 0.000 0.885 142 V CB 2.007 33.805 31.823 -0.042 0.000 0.999 142 V HN 0.710 nan 8.190 nan 0.000 0.424 143 Y N 4.282 124.707 120.300 0.208 0.000 2.364 143 Y HA 0.617 5.167 4.550 0.000 0.000 0.340 143 Y C -0.615 175.499 175.900 0.356 0.000 0.975 143 Y CA -0.907 57.350 58.100 0.263 0.000 1.089 143 Y CB 2.140 40.697 38.460 0.162 0.000 1.192 143 Y HN 0.608 nan 8.280 nan 0.000 0.454 144 F N 4.776 124.976 119.950 0.417 0.000 2.434 144 F HA 0.501 5.029 4.527 0.001 0.000 0.355 144 F C -1.064 174.890 175.800 0.258 0.000 1.115 144 F CA -1.595 56.589 58.000 0.307 0.000 1.010 144 F CB 0.643 39.845 39.000 0.336 0.000 1.234 144 F HN 0.338 nan 8.300 nan 0.000 0.439 145 K N 6.275 126.641 120.400 -0.057 0.000 2.185 145 K HA 0.682 5.002 4.320 -0.001 0.000 0.269 145 K C -0.717 175.680 176.600 -0.339 0.000 0.987 145 K CA -0.863 55.321 56.287 -0.172 0.000 0.865 145 K CB 2.264 34.749 32.500 -0.024 0.000 1.090 145 K HN 0.457 nan 8.250 nan 0.000 0.450 146 V N -1.253 118.468 119.914 -0.321 0.000 3.181 146 V HA 0.555 4.675 4.120 -0.001 0.000 0.314 146 V C 1.290 177.312 176.094 -0.120 0.000 1.173 146 V CA -0.541 61.617 62.300 -0.236 0.000 1.052 146 V CB 1.020 32.688 31.823 -0.259 0.000 1.123 146 V HN 0.793 nan 8.190 nan 0.000 0.454 147 G N 1.465 110.221 108.800 -0.073 0.000 2.574 147 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.220 147 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.220 147 G C 0.933 175.800 174.900 -0.055 0.000 1.173 147 G CA 1.466 46.535 45.100 -0.052 0.000 0.772 147 G HN 1.130 nan 8.290 nan 0.000 0.585 148 N N 0.453 119.121 118.700 -0.053 0.000 2.230 148 N HA 0.085 4.824 4.740 -0.001 0.000 0.202 148 N C 0.109 175.587 175.510 -0.053 0.000 1.119 148 N CA 0.622 53.644 53.050 -0.046 0.000 0.851 148 N CB 0.239 38.707 38.487 -0.032 0.000 0.990 148 N HN 0.691 nan 8.380 nan 0.000 0.497 149 E N -1.556 118.602 120.200 -0.072 0.000 2.388 149 E HA 0.257 4.607 4.350 -0.001 0.000 0.281 149 E C -1.770 174.779 176.600 -0.086 0.000 1.046 149 E CA -0.846 55.513 56.400 -0.069 0.000 0.825 149 E CB 0.558 30.229 29.700 -0.048 0.000 1.243 149 E HN -0.149 nan 8.360 nan 0.000 0.438 150 T N 1.984 116.498 114.554 -0.066 0.000 2.788 150 T HA 0.398 4.748 4.350 -0.001 0.000 0.296 150 T C -0.503 174.197 174.700 0.000 0.000 1.009 150 T CA -0.649 61.421 62.100 -0.049 0.000 0.949 150 T CB 0.488 69.295 68.868 -0.101 0.000 0.946 150 T HN 0.249 nan 8.240 nan 0.000 0.453 151 R N 2.938 123.494 120.500 0.093 0.000 2.349 151 R HA 0.468 4.808 4.340 -0.001 0.000 0.299 151 R C -0.085 176.282 176.300 0.112 0.000 1.027 151 R CA -0.999 55.141 56.100 0.068 0.000 0.958 151 R CB 0.952 31.384 30.300 0.219 0.000 1.047 151 R HN 0.330 nan 8.270 nan 0.000 0.468 152 K N 3.411 123.739 120.400 -0.119 0.000 2.221 152 K HA 0.396 4.716 4.320 -0.001 0.000 0.258 152 K C -0.949 175.525 176.600 -0.210 0.000 0.944 152 K CA -0.624 55.695 56.287 0.054 0.000 0.823 152 K CB 1.503 34.062 32.500 0.099 0.000 1.113 152 K HN 0.422 nan 8.250 nan 0.000 0.431 153 Y N -0.174 120.200 120.300 0.124 0.000 2.609 153 Y HA 0.449 4.999 4.550 -0.001 0.000 0.342 153 Y C -0.144 175.773 175.900 0.029 0.000 1.058 153 Y CA -1.123 57.018 58.100 0.069 0.000 1.055 153 Y CB 1.995 40.490 38.460 0.058 0.000 1.292 153 Y HN 0.266 nan 8.280 nan 0.000 0.476 154 K N 1.491 122.004 120.400 0.189 0.000 2.376 154 K HA 0.457 4.777 4.320 -0.001 0.000 0.257 154 K C -0.964 175.682 176.600 0.076 0.000 0.939 154 K CA -1.092 55.252 56.287 0.095 0.000 0.809 154 K CB 2.050 34.589 32.500 0.065 0.000 1.121 154 K HN 0.622 nan 8.250 nan 0.000 0.425 155 M N 2.918 122.543 119.600 0.040 0.000 2.260 155 M HA -0.031 4.448 4.480 -0.001 0.000 0.348 155 M C 0.414 176.733 176.300 0.032 0.000 1.342 155 M CA 0.632 55.952 55.300 0.033 0.000 1.040 155 M CB 0.462 33.079 32.600 0.028 0.000 1.810 155 M HN 0.779 nan 8.290 nan 0.000 0.453 156 T N 0.680 115.250 114.554 0.026 0.000 2.891 156 T HA 0.376 4.726 4.350 -0.001 0.000 0.294 156 T C 0.951 175.648 174.700 -0.005 0.000 1.065 156 T CA -0.305 61.803 62.100 0.012 0.000 0.936 156 T CB 0.489 69.362 68.868 0.009 0.000 1.415 156 T HN 0.586 nan 8.240 nan 0.000 0.572 157 S N -0.142 115.547 115.700 -0.018 0.000 2.527 157 S HA 0.217 4.687 4.470 -0.001 0.000 0.222 157 S C 0.834 175.393 174.600 -0.068 0.000 0.985 157 S CA -0.128 58.051 58.200 -0.035 0.000 0.921 157 S CB -0.331 62.852 63.200 -0.028 0.000 0.772 157 S HN 0.536 nan 8.310 nan 0.000 0.529 158 I N 4.600 125.129 120.570 -0.068 0.000 2.270 158 I HA 0.187 4.357 4.170 -0.001 0.000 0.300 158 I C 0.398 176.405 176.117 -0.183 0.000 1.186 158 I CA 0.364 61.600 61.300 -0.107 0.000 1.431 158 I CB -1.344 36.614 38.000 -0.071 0.000 1.485 158 I HN 0.293 nan 8.210 nan 0.000 0.650 159 R N 2.271 122.593 120.500 -0.297 0.000 2.698 159 R HA 0.448 4.788 4.340 -0.001 0.000 0.275 159 R C -0.384 175.359 176.300 -0.929 0.000 1.001 159 R CA -0.799 54.911 56.100 -0.649 0.000 0.896 159 R CB 1.350 31.480 30.300 -0.283 0.000 1.218 159 R HN 0.155 nan 8.270 nan 0.000 0.462 160 D N 0.504 119.707 120.400 -1.996 0.000 2.751 160 D HA -0.149 4.490 4.640 -0.001 0.000 0.233 160 D C -0.624 175.403 176.300 -0.454 0.000 1.149 160 D CA 1.371 54.731 54.000 -1.067 0.000 0.682 160 D CB -0.492 40.057 40.800 -0.418 0.000 1.068 160 D HN 0.524 nan 8.370 nan 0.000 0.429 161 V N -2.282 117.385 119.914 -0.412 0.000 2.628 161 V HA 0.584 4.703 4.120 -0.001 0.000 0.306 161 V C 0.562 176.584 176.094 -0.120 0.000 1.045 161 V CA -1.102 61.076 62.300 -0.203 0.000 0.905 161 V CB 1.949 33.668 31.823 -0.175 0.000 0.997 161 V HN 0.037 nan 8.190 nan 0.000 0.436 162 K N 3.989 124.350 120.400 -0.064 0.000 2.326 162 K HA 0.299 4.618 4.320 -0.001 0.000 0.275 162 K C -1.841 174.746 176.600 -0.022 0.000 1.018 162 K CA -1.271 55.002 56.287 -0.024 0.000 0.962 162 K CB 1.134 33.630 32.500 -0.007 0.000 0.953 162 K HN 0.483 nan 8.250 nan 0.000 0.475 163 P HA -0.161 nan 4.420 nan 0.000 0.221 163 P C 0.707 178.005 177.300 -0.003 0.000 1.145 163 P CA 1.199 64.299 63.100 0.000 0.000 0.795 163 P CB 0.055 31.766 31.700 0.019 0.000 0.775 164 T N -5.268 109.285 114.554 -0.002 0.000 3.284 164 T HA 0.018 4.368 4.350 -0.001 0.000 0.252 164 T C 0.800 175.493 174.700 -0.010 0.000 1.144 164 T CA 0.498 62.597 62.100 -0.003 0.000 1.021 164 T CB -0.546 68.323 68.868 0.000 0.000 0.984 164 T HN 0.078 nan 8.240 nan 0.000 0.545 165 D N -0.318 120.072 120.400 -0.017 0.000 2.489 165 D HA 0.249 4.889 4.640 -0.001 0.000 0.231 165 D C 1.339 177.624 176.300 -0.025 0.000 1.114 165 D CA 0.177 54.163 54.000 -0.024 0.000 0.842 165 D CB 1.148 41.927 40.800 -0.035 0.000 1.133 165 D HN 0.390 nan 8.370 nan 0.000 0.506 166 V N -0.434 119.466 119.914 -0.023 0.000 3.914 166 V HA 0.366 4.486 4.120 -0.001 0.000 0.187 166 V C 0.537 176.624 176.094 -0.011 0.000 1.258 166 V CA 0.342 62.629 62.300 -0.021 0.000 1.298 166 V CB 0.151 31.957 31.823 -0.029 0.000 1.453 166 V HN 0.183 nan 8.190 nan 0.000 0.553 167 G N 1.353 110.148 108.800 -0.008 0.000 2.815 167 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.234 167 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.234 167 G C -0.841 174.060 174.900 0.001 0.000 0.971 167 G CA 0.191 45.291 45.100 -0.001 0.000 1.124 167 G HN 0.811 nan 8.290 nan 0.000 0.435 168 V N 3.174 123.090 119.914 0.003 0.000 3.147 168 V HA 0.850 4.970 4.120 -0.001 0.000 0.306 168 V C 0.736 176.835 176.094 0.009 0.000 1.209 168 V CA -0.338 61.965 62.300 0.005 0.000 1.023 168 V CB 1.995 33.819 31.823 0.002 0.000 1.059 168 V HN 1.252 nan 8.190 nan 0.000 0.435 169 L N -0.183 121.046 121.223 0.010 0.000 2.931 169 L HA 0.746 5.086 4.340 -0.001 0.000 0.237 169 L C 0.738 177.616 176.870 0.012 0.000 1.986 169 L CA -0.440 54.408 54.840 0.013 0.000 2.186 169 L CB 0.562 42.630 42.059 0.014 0.000 2.326 169 L HN 0.600 nan 8.230 nan 0.000 0.575 170 D N -0.748 119.659 120.400 0.012 0.000 2.336 170 D HA -0.097 4.542 4.640 -0.001 0.000 0.229 170 D C 0.238 176.545 176.300 0.012 0.000 1.061 170 D CA 0.017 54.024 54.000 0.012 0.000 0.875 170 D CB -0.633 40.173 40.800 0.011 0.000 0.904 170 D HN 0.726 nan 8.370 nan 0.000 0.525 171 E N 1.182 121.389 120.200 0.011 0.000 1.800 171 E HA 0.005 4.355 4.350 -0.001 0.000 0.262 171 E C -0.518 176.089 176.600 0.012 0.000 1.219 171 E CA -0.082 56.325 56.400 0.010 0.000 1.051 171 E CB -0.281 29.424 29.700 0.009 0.000 1.074 171 E HN 0.074 nan 8.360 nan 0.000 0.433 172 Q N 2.743 122.551 119.800 0.013 0.000 2.275 172 Q HA 0.177 4.517 4.340 -0.001 0.000 0.258 172 Q C -0.065 175.944 176.000 0.015 0.000 0.960 172 Q CA -0.759 55.053 55.803 0.015 0.000 0.801 172 Q CB 1.748 30.498 28.738 0.020 0.000 1.302 172 Q HN 0.228 nan 8.270 nan 0.000 0.433 173 K N 1.007 121.415 120.400 0.013 0.000 1.993 173 K HA 0.021 4.341 4.320 -0.001 0.000 0.220 173 K C 1.317 177.926 176.600 0.015 0.000 1.028 173 K CA 1.444 57.739 56.287 0.012 0.000 0.994 173 K CB -0.518 31.988 32.500 0.010 0.000 0.788 173 K HN 0.727 nan 8.250 nan 0.000 0.445 174 G N 1.351 110.159 108.800 0.014 0.000 3.605 174 G HA2 0.039 3.998 3.960 -0.001 0.000 0.277 174 G HA3 0.039 3.998 3.960 -0.001 0.000 0.277 174 G C 0.136 175.047 174.900 0.019 0.000 1.093 174 G CA -0.302 44.808 45.100 0.016 0.000 0.821 174 G HN 0.159 nan 8.290 nan 0.000 0.532 175 K N 1.322 121.735 120.400 0.021 0.000 2.436 175 K HA 0.075 4.395 4.320 -0.001 0.000 0.275 175 K C -0.349 176.271 176.600 0.032 0.000 0.999 175 K CA -0.544 55.758 56.287 0.024 0.000 0.980 175 K CB 0.414 32.929 32.500 0.024 0.000 0.919 175 K HN 0.008 nan 8.250 nan 0.000 0.484 176 D N 3.572 123.993 120.400 0.035 0.000 2.515 176 D HA -0.070 4.570 4.640 -0.001 0.000 0.232 176 D C 0.078 176.418 176.300 0.067 0.000 1.157 176 D CA 0.621 54.647 54.000 0.044 0.000 0.871 176 D CB 0.441 41.266 40.800 0.042 0.000 1.200 176 D HN 0.292 nan 8.370 nan 0.000 0.466 177 K N 1.601 122.049 120.400 0.080 0.000 2.440 177 K HA 0.065 4.384 4.320 -0.001 0.000 0.270 177 K C 0.551 177.273 176.600 0.203 0.000 0.980 177 K CA 0.153 56.519 56.287 0.132 0.000 0.953 177 K CB 0.386 32.972 32.500 0.143 0.000 0.925 177 K HN 0.648 nan 8.250 nan 0.000 0.497 178 Q N 0.352 120.282 119.800 0.217 0.000 2.630 178 Q HA 0.570 4.910 4.340 -0.001 0.000 0.295 178 Q C -1.510 174.499 176.000 0.015 0.000 0.944 178 Q CA -0.942 54.972 55.803 0.185 0.000 0.766 178 Q CB 1.117 29.910 28.738 0.093 0.000 1.471 178 Q HN 0.385 nan 8.270 nan 0.000 0.416 179 L N 1.038 122.154 121.223 -0.177 0.000 2.386 179 L HA 0.624 4.963 4.340 -0.001 0.000 0.271 179 L C -0.905 175.863 176.870 -0.170 0.000 0.993 179 L CA -0.842 53.814 54.840 -0.306 0.000 0.819 179 L CB 2.598 44.264 42.059 -0.656 0.000 1.294 179 L HN 0.767 nan 8.230 nan 0.000 0.414 180 T N 4.181 118.667 114.554 -0.113 0.000 2.788 180 T HA 0.513 4.863 4.350 -0.001 0.000 0.296 180 T C -0.192 174.485 174.700 -0.038 0.000 1.009 180 T CA -0.386 61.686 62.100 -0.046 0.000 0.949 180 T CB 0.644 69.506 68.868 -0.009 0.000 0.946 180 T HN 0.254 nan 8.240 nan 0.000 0.453 181 L N 4.817 126.019 121.223 -0.036 0.000 2.275 181 L HA 0.603 4.943 4.340 -0.001 0.000 0.288 181 L C -0.272 176.639 176.870 0.068 0.000 1.046 181 L CA -0.791 54.010 54.840 -0.065 0.000 0.805 181 L CB 1.004 42.828 42.059 -0.390 0.000 1.193 181 L HN 0.511 nan 8.230 nan 0.000 0.426 182 I N 2.253 122.915 120.570 0.152 0.000 2.418 182 I HA 0.234 4.404 4.170 -0.001 0.000 0.287 182 I C 0.388 176.611 176.117 0.177 0.000 1.008 182 I CA -0.511 60.880 61.300 0.152 0.000 1.104 182 I CB 2.127 40.172 38.000 0.076 0.000 1.264 182 I HN 0.581 nan 8.210 nan 0.000 0.438 183 T N 2.256 116.912 114.554 0.169 0.000 2.869 183 T HA 0.523 4.873 4.350 -0.001 0.000 0.295 183 T C -0.273 174.398 174.700 -0.048 0.000 0.987 183 T CA -0.452 61.714 62.100 0.109 0.000 1.109 183 T CB 0.875 69.831 68.868 0.146 0.000 0.932 183 T HN 0.587 nan 8.240 nan 0.000 0.518 184 C N 2.842 121.982 119.300 -0.267 0.000 2.634 184 C HA 0.910 5.370 4.460 -0.001 0.000 0.313 184 C C -0.482 174.294 174.990 -0.356 0.000 1.198 184 C CA -0.539 58.204 59.018 -0.458 0.000 1.605 184 C CB 1.620 28.582 27.740 -1.297 0.000 2.196 184 C HN 1.117 nan 8.230 nan 0.000 0.486 185 D N 0.064 120.520 120.400 0.092 0.000 2.663 185 D HA 0.359 4.999 4.640 -0.001 0.000 0.233 185 D C -1.654 174.984 176.300 0.564 0.000 1.240 185 D CA -0.007 54.203 54.000 0.349 0.000 0.774 185 D CB 1.312 42.248 40.800 0.227 0.000 1.443 185 D HN 0.686 nan 8.370 nan 0.000 0.441 186 D N 1.028 121.721 120.400 0.489 0.000 2.990 186 D HA -0.247 4.393 4.640 -0.001 0.000 0.245 186 D C -1.038 175.344 176.300 0.137 0.000 1.120 186 D CA 0.570 54.727 54.000 0.261 0.000 0.838 186 D CB -1.592 39.307 40.800 0.164 0.000 1.000 186 D HN 0.276 nan 8.370 nan 0.000 0.420 187 Y N 1.247 121.381 120.300 -0.277 0.000 2.425 187 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 187 Y C 0.447 176.097 175.900 -0.416 0.000 1.157 187 Y CA -0.322 57.278 58.100 -0.832 0.000 1.372 187 Y CB 0.665 38.156 38.460 -1.616 0.000 1.253 187 Y HN 0.180 nan 8.280 nan 0.000 0.536 188 N N 5.324 123.467 118.700 -0.928 0.000 2.511 188 N HA 0.101 4.841 4.740 -0.001 0.000 0.249 188 N C 0.236 175.260 175.510 -0.810 0.000 0.971 188 N CA -0.109 52.575 53.050 -0.610 0.000 0.938 188 N CB 0.793 39.042 38.487 -0.397 0.000 1.131 188 N HN 0.897 nan 8.380 nan 0.000 0.505 189 E N 2.098 122.032 120.200 -0.442 0.000 2.160 189 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 189 E C 0.871 177.353 176.600 -0.196 0.000 0.991 189 E CA 1.218 57.481 56.400 -0.229 0.000 0.810 189 E CB 0.348 30.027 29.700 -0.034 0.000 0.742 189 E HN 0.581 nan 8.360 nan 0.000 0.466 190 K N -0.291 119.998 120.400 -0.186 0.000 2.211 190 K HA -0.088 4.232 4.320 -0.001 0.000 0.203 190 K C 2.045 178.561 176.600 -0.140 0.000 1.050 190 K CA 1.629 57.838 56.287 -0.130 0.000 0.945 190 K CB 0.081 32.517 32.500 -0.105 0.000 0.732 190 K HN 0.206 nan 8.250 nan 0.000 0.451 191 T N -4.265 110.163 114.554 -0.210 0.000 3.010 191 T HA 0.206 4.556 4.350 -0.001 0.000 0.257 191 T C 1.171 175.745 174.700 -0.209 0.000 1.020 191 T CA 0.244 62.237 62.100 -0.178 0.000 0.938 191 T CB 0.846 69.614 68.868 -0.167 0.000 1.049 191 T HN 0.231 nan 8.240 nan 0.000 0.522 192 G N 1.484 110.072 108.800 -0.354 0.000 2.221 192 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.265 192 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.265 192 G C 0.077 174.795 174.900 -0.303 0.000 1.041 192 G CA 0.445 45.368 45.100 -0.295 0.000 0.807 192 G HN 1.688 nan 8.290 nan 0.000 0.502 193 V N -4.294 115.294 119.914 -0.543 0.000 2.876 193 V HA 0.865 4.985 4.120 -0.001 0.000 0.312 193 V C -0.176 175.712 176.094 -0.344 0.000 1.085 193 V CA -2.341 59.803 62.300 -0.260 0.000 0.945 193 V CB 1.439 33.201 31.823 -0.102 0.000 1.017 193 V HN 0.363 nan 8.190 nan 0.000 0.428 194 W N 2.793 124.111 121.300 0.030 0.000 2.437 194 W HA 0.521 5.180 4.660 -0.001 0.000 0.312 194 W C 1.387 177.912 176.519 0.010 0.000 1.242 194 W CA -0.128 57.257 57.345 0.067 0.000 1.340 194 W CB 1.014 30.527 29.460 0.089 0.000 1.327 194 W HN 0.712 nan 8.180 nan 0.000 0.476 195 E N 2.322 122.609 120.200 0.145 0.000 2.085 195 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 195 E C 0.064 176.740 176.600 0.127 0.000 0.994 195 E CA 1.282 57.736 56.400 0.090 0.000 0.801 195 E CB 0.052 29.778 29.700 0.043 0.000 0.743 195 E HN 0.428 nan 8.360 nan 0.000 0.453 196 K N 1.117 121.626 120.400 0.182 0.000 2.281 196 K HA 0.387 4.707 4.320 -0.001 0.000 0.272 196 K C -0.255 176.434 176.600 0.147 0.000 1.048 196 K CA -0.127 56.248 56.287 0.147 0.000 0.898 196 K CB 1.392 33.979 32.500 0.145 0.000 1.128 196 K HN -0.133 nan 8.250 nan 0.000 0.460 197 R N 2.132 122.699 120.500 0.113 0.000 2.673 197 R HA 0.379 4.719 4.340 -0.001 0.000 0.281 197 R C -1.137 175.213 176.300 0.082 0.000 0.991 197 R CA -1.076 55.083 56.100 0.098 0.000 0.896 197 R CB 1.661 32.024 30.300 0.105 0.000 1.201 197 R HN 0.151 nan 8.270 nan 0.000 0.457 198 K N 2.199 122.664 120.400 0.108 0.000 2.397 198 K HA 0.485 4.805 4.320 -0.001 0.000 0.253 198 K C -0.843 175.846 176.600 0.148 0.000 0.932 198 K CA -0.558 55.791 56.287 0.105 0.000 0.795 198 K CB 1.385 34.003 32.500 0.197 0.000 1.159 198 K HN 0.359 nan 8.250 nan 0.000 0.424 199 I N 3.747 124.313 120.570 -0.007 0.000 2.428 199 I HA 0.442 4.612 4.170 -0.001 0.000 0.296 199 I C -0.551 175.466 176.117 -0.167 0.000 0.985 199 I CA -0.664 60.643 61.300 0.013 0.000 1.260 199 I CB 0.643 38.623 38.000 -0.033 0.000 1.389 199 I HN 0.447 nan 8.210 nan 0.000 0.484 200 F N 4.127 124.024 119.950 -0.090 0.000 2.562 200 F HA 0.414 4.941 4.527 -0.001 0.000 0.319 200 F C -0.158 175.573 175.800 -0.114 0.000 1.154 200 F CA -0.760 57.172 58.000 -0.114 0.000 0.931 200 F CB 1.839 40.732 39.000 -0.178 0.000 1.198 200 F HN -0.043 nan 8.300 nan 0.000 0.444 201 V N 3.207 123.145 119.914 0.039 0.000 2.417 201 V HA 0.845 4.965 4.120 -0.001 0.000 0.291 201 V C -0.235 175.864 176.094 0.009 0.000 1.024 201 V CA -0.729 61.575 62.300 0.005 0.000 0.861 201 V CB 1.411 33.229 31.823 -0.008 0.000 0.985 201 V HN 0.847 nan 8.190 nan 0.000 0.436 202 A N 3.444 126.254 122.820 -0.016 0.000 2.343 202 A HA 0.844 5.164 4.320 -0.001 0.000 0.316 202 A C 0.080 177.733 177.584 0.115 0.000 1.104 202 A CA -0.509 51.543 52.037 0.026 0.000 0.768 202 A CB 1.434 20.416 19.000 -0.030 0.000 1.213 202 A HN 0.880 nan 8.150 nan 0.000 0.456 203 T N -0.128 114.532 114.554 0.177 0.000 2.824 203 T HA 0.551 4.901 4.350 -0.001 0.000 0.280 203 T C -0.030 174.831 174.700 0.269 0.000 0.995 203 T CA -0.611 61.623 62.100 0.223 0.000 1.009 203 T CB 1.188 70.124 68.868 0.114 0.000 0.955 203 T HN 0.741 nan 8.240 nan 0.000 0.452 204 E N 1.557 121.898 120.200 0.235 0.000 2.437 204 E HA 0.236 4.586 4.350 -0.001 0.000 0.263 204 E C 0.284 176.851 176.600 -0.056 0.000 1.030 204 E CA -0.707 55.616 56.400 -0.128 0.000 0.934 204 E CB 0.561 30.120 29.700 -0.235 0.000 0.943 204 E HN 0.685 nan 8.360 nan 0.000 0.444 205 V N 2.278 122.135 119.914 -0.095 0.000 2.649 205 V HA 0.366 4.486 4.120 -0.001 0.000 0.292 205 V C -0.083 175.989 176.094 -0.037 0.000 1.055 205 V CA -1.041 61.239 62.300 -0.033 0.000 1.023 205 V CB 1.055 32.870 31.823 -0.013 0.000 0.992 205 V HN 0.820 nan 8.190 nan 0.000 0.480 206 K N 0.000 120.391 120.400 -0.014 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 206 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 206 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543