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 2i2s_1_A DATA FIRST_RESID 62 DATA SEQUENCE GSLLDGPYQP TTFNPPTSYW ILLAPTVEGV VIQGTNNIDR WLATILIEPN DATA SEQUENCE VQTTNRIYNL FGQQVTLSVE NTSQTQWKFI DVSKTTPTGN YTQHGSLFST DATA SEQUENCE PKLYAVMKFS GRIYTYNGTT PNATTGYYST TNYDTVNMTS FCDFYIIPRN DATA SEQUENCE QEEKCTEYIN HGL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.912 174.900 0.019 0.000 0.946 62 G CA 0.000 45.103 45.100 0.005 0.000 0.502 63 S N -0.306 115.410 115.700 0.027 0.000 2.605 63 S HA 0.156 4.626 4.470 0.000 0.000 0.217 63 S C 1.636 176.271 174.600 0.058 0.000 0.958 63 S CA 0.591 58.814 58.200 0.039 0.000 0.919 63 S CB 0.267 63.486 63.200 0.031 0.000 0.780 63 S HN 0.749 nan 8.310 nan 0.000 0.507 64 L N -0.313 120.949 121.223 0.065 0.000 2.425 64 L HA 0.577 4.917 4.340 0.000 0.000 0.215 64 L C -0.304 176.639 176.870 0.122 0.000 1.065 64 L CA 0.382 55.276 54.840 0.090 0.000 0.842 64 L CB 0.462 42.575 42.059 0.090 0.000 1.033 64 L HN 0.289 nan 8.230 nan 0.000 0.474 65 L N 1.233 122.513 121.223 0.096 0.000 2.318 65 L HA 0.435 4.775 4.340 0.000 0.000 0.277 65 L C -1.063 175.885 176.870 0.130 0.000 1.008 65 L CA -0.342 54.566 54.840 0.113 0.000 0.846 65 L CB 0.966 43.009 42.059 -0.027 0.000 1.220 65 L HN -0.016 nan 8.230 nan 0.000 0.423 66 D N 2.914 123.413 120.400 0.165 0.000 2.389 66 D HA 0.637 5.277 4.640 0.000 0.000 0.247 66 D C 0.576 176.854 176.300 -0.036 0.000 1.128 66 D CA 1.210 55.268 54.000 0.097 0.000 0.884 66 D CB 1.336 42.247 40.800 0.185 0.000 1.194 66 D HN 0.785 nan 8.370 nan 0.000 0.441 67 G N 2.335 110.875 108.800 -0.433 0.000 2.331 67 G HA2 0.003 3.964 3.960 0.000 0.000 0.479 67 G HA3 0.003 3.964 3.960 0.000 0.000 0.479 67 G C -2.720 171.851 174.900 -0.548 0.000 1.262 67 G CA -0.990 43.523 45.100 -0.978 0.000 1.029 67 G HN 0.472 nan 8.290 nan 0.000 0.487 68 P HA 0.564 nan 4.420 nan 0.000 0.277 68 P C -1.305 175.369 177.300 -1.043 0.000 1.240 68 P CA -0.062 62.363 63.100 -1.125 0.000 0.798 68 P CB 0.544 31.735 31.700 -0.848 0.000 0.979 69 Y N -0.483 119.282 120.300 -0.891 0.000 2.446 69 Y HA 0.249 4.799 4.550 0.000 0.000 0.338 69 Y C 1.186 176.713 175.900 -0.623 0.000 1.055 69 Y CA -1.050 56.550 58.100 -0.834 0.000 1.101 69 Y CB 1.420 39.096 38.460 -1.307 0.000 1.221 69 Y HN 0.235 nan 8.280 nan 0.000 0.460 70 Q N 2.226 121.932 119.800 -0.157 0.000 2.417 70 Q HA 0.205 4.545 4.340 0.000 0.000 0.241 70 Q C -2.429 173.637 176.000 0.110 0.000 1.008 70 Q CA -2.017 53.764 55.803 -0.036 0.000 0.901 70 Q CB 0.019 28.752 28.738 -0.010 0.000 1.259 70 Q HN 0.336 nan 8.270 nan 0.000 0.489 71 P HA -0.038 nan 4.420 nan 0.000 0.261 71 P C -0.440 176.937 177.300 0.127 0.000 1.173 71 P CA 0.796 63.999 63.100 0.172 0.000 0.760 71 P CB 0.464 32.246 31.700 0.137 0.000 0.783 72 T N 1.600 116.231 114.554 0.127 0.000 2.786 72 T HA 0.397 4.747 4.350 0.000 0.000 0.316 72 T C -1.215 173.572 174.700 0.144 0.000 1.503 72 T CA -0.469 61.697 62.100 0.109 0.000 1.019 72 T CB 0.836 69.765 68.868 0.103 0.000 1.415 72 T HN 0.096 nan 8.240 nan 0.000 0.496 73 T N 3.801 118.427 114.554 0.119 0.000 2.744 73 T HA 0.698 5.048 4.350 0.000 0.000 0.291 73 T C -0.914 173.917 174.700 0.218 0.000 0.957 73 T CA -0.284 61.874 62.100 0.097 0.000 1.002 73 T CB -0.340 68.540 68.868 0.021 0.000 0.919 73 T HN 0.477 nan 8.240 nan 0.000 0.468 74 F N 0.618 120.506 119.950 -0.103 0.000 2.645 74 F HA 0.628 5.156 4.527 0.000 0.000 0.310 74 F C -0.970 174.775 175.800 -0.091 0.000 1.102 74 F CA -1.602 56.344 58.000 -0.090 0.000 0.952 74 F CB 1.359 40.303 39.000 -0.093 0.000 1.326 74 F HN 0.255 nan 8.300 nan 0.000 0.456 75 N N 3.605 122.267 118.700 -0.063 0.000 2.699 75 N HA 0.391 5.131 4.740 0.000 0.000 0.232 75 N C -2.918 172.559 175.510 -0.054 0.000 1.027 75 N CA -1.855 51.104 53.050 -0.153 0.000 0.920 75 N CB 0.840 39.271 38.487 -0.093 0.000 1.148 75 N HN 0.481 nan 8.380 nan 0.000 0.509 76 P HA 0.257 nan 4.420 nan 0.000 0.272 76 P C -2.686 174.643 177.300 0.049 0.000 1.230 76 P CA -0.882 62.283 63.100 0.108 0.000 0.788 76 P CB 0.032 31.816 31.700 0.140 0.000 0.949 77 P HA 0.071 nan 4.420 nan 0.000 0.274 77 P C 0.034 177.462 177.300 0.213 0.000 1.246 77 P CA -0.017 63.151 63.100 0.114 0.000 0.795 77 P CB 0.130 31.903 31.700 0.121 0.000 1.006 78 T N -3.203 111.464 114.554 0.189 0.000 2.828 78 T HA 0.202 4.552 4.350 0.000 0.000 0.290 78 T C 0.565 175.391 174.700 0.209 0.000 1.019 78 T CA -0.075 62.154 62.100 0.214 0.000 1.031 78 T CB -0.451 68.563 68.868 0.244 0.000 1.001 78 T HN 0.419 nan 8.240 nan 0.000 0.531 79 S N -0.196 115.568 115.700 0.106 0.000 3.476 79 S HA -0.156 4.314 4.470 0.000 0.000 0.309 79 S C -0.627 173.738 174.600 -0.391 0.000 1.222 79 S CA 0.750 58.843 58.200 -0.179 0.000 0.922 79 S CB -2.273 60.826 63.200 -0.169 0.000 1.023 79 S HN 0.772 nan 8.310 nan 0.000 0.591 80 Y N -0.821 119.432 120.300 -0.078 0.000 2.350 80 Y HA 0.479 5.030 4.550 0.001 0.000 0.338 80 Y C 0.091 175.984 175.900 -0.011 0.000 0.961 80 Y CA -0.922 57.183 58.100 0.009 0.000 1.100 80 Y CB 0.920 39.441 38.460 0.102 0.000 1.179 80 Y HN 0.295 nan 8.280 nan 0.000 0.454 81 W N 5.067 126.510 121.300 0.239 0.000 2.266 81 W HA 0.342 5.002 4.660 0.000 0.000 0.317 81 W C -0.592 176.098 176.519 0.286 0.000 1.310 81 W CA -0.491 56.987 57.345 0.221 0.000 1.207 81 W CB 0.575 30.141 29.460 0.177 0.000 1.199 81 W HN 0.220 nan 8.180 nan 0.000 0.544 82 I N 6.200 127.093 120.570 0.538 0.000 2.282 82 I HA 0.083 4.253 4.170 0.000 0.000 0.290 82 I C -0.223 176.160 176.117 0.444 0.000 1.090 82 I CA -1.110 60.470 61.300 0.466 0.000 1.231 82 I CB -0.227 37.964 38.000 0.319 0.000 1.434 82 I HN 0.195 nan 8.210 nan 0.000 0.487 83 L N 8.329 129.821 121.223 0.448 0.000 2.325 83 L HA 0.336 4.677 4.340 0.000 0.000 0.284 83 L C -0.439 176.660 176.870 0.382 0.000 1.089 83 L CA 0.234 55.272 54.840 0.330 0.000 0.836 83 L CB 0.210 42.425 42.059 0.261 0.000 1.184 83 L HN 0.356 nan 8.230 nan 0.000 0.444 84 L N 5.506 126.903 121.223 0.291 0.000 2.322 84 L HA 0.720 5.060 4.340 0.000 0.000 0.279 84 L C 0.314 177.336 176.870 0.252 0.000 1.036 84 L CA -0.399 54.626 54.840 0.309 0.000 0.807 84 L CB 1.552 43.789 42.059 0.297 0.000 1.226 84 L HN 0.729 nan 8.230 nan 0.000 0.433 85 A N 3.797 126.766 122.820 0.248 0.000 2.978 85 A HA 0.577 4.897 4.320 0.000 0.000 0.341 85 A C -2.419 175.252 177.584 0.145 0.000 1.105 85 A CA -1.243 50.903 52.037 0.182 0.000 0.819 85 A CB -0.386 18.726 19.000 0.185 0.000 1.080 85 A HN 0.399 nan 8.150 nan 0.000 0.476 86 P HA 0.250 nan 4.420 nan 0.000 0.274 86 P C 0.676 177.970 177.300 -0.010 0.000 1.246 86 P CA 0.197 63.364 63.100 0.111 0.000 0.795 86 P CB 1.303 33.102 31.700 0.165 0.000 1.006 87 T N -1.781 112.760 114.554 -0.022 0.000 3.286 87 T HA 0.176 4.527 4.350 0.000 0.000 0.237 87 T C 1.059 175.694 174.700 -0.108 0.000 0.969 87 T CA 0.450 62.504 62.100 -0.077 0.000 1.298 87 T CB -0.829 68.032 68.868 -0.011 0.000 1.053 87 T HN 0.361 nan 8.240 nan 0.000 0.402 88 V N 1.610 121.531 119.914 0.010 0.000 3.109 88 V HA 0.710 4.830 4.120 0.000 0.000 0.317 88 V C -0.193 175.999 176.094 0.163 0.000 1.074 88 V CA -1.480 60.887 62.300 0.112 0.000 1.033 88 V CB 0.961 32.845 31.823 0.102 0.000 1.111 88 V HN 0.727 nan 8.190 nan 0.000 0.458 89 E N 1.437 121.803 120.200 0.276 0.000 2.437 89 E HA 0.563 4.913 4.350 0.000 0.000 0.263 89 E C 0.319 177.001 176.600 0.137 0.000 1.030 89 E CA 0.571 57.104 56.400 0.222 0.000 0.934 89 E CB 0.247 30.041 29.700 0.157 0.000 0.943 89 E HN 1.758 nan 8.360 nan 0.000 0.444 90 G N 0.500 109.391 108.800 0.150 0.000 2.332 90 G HA2 0.121 4.081 3.960 0.000 0.000 0.265 90 G HA3 0.121 4.081 3.960 0.000 0.000 0.265 90 G C -1.139 173.801 174.900 0.067 0.000 1.329 90 G CA -0.532 44.674 45.100 0.177 0.000 0.949 90 G HN 0.703 nan 8.290 nan 0.000 0.476 91 V N 1.484 121.396 119.914 -0.002 0.000 2.470 91 V HA 0.296 4.416 4.120 0.000 0.000 0.276 91 V C 1.617 177.752 176.094 0.070 0.000 1.040 91 V CA 0.045 62.297 62.300 -0.080 0.000 1.008 91 V CB 0.838 32.517 31.823 -0.239 0.000 0.990 91 V HN 0.721 nan 8.190 nan 0.000 0.477 92 V N 5.435 125.432 119.914 0.138 0.000 2.346 92 V HA 0.187 4.308 4.120 0.000 0.000 0.244 92 V C 0.592 176.887 176.094 0.334 0.000 1.037 92 V CA 1.484 63.931 62.300 0.244 0.000 1.029 92 V CB -0.007 31.961 31.823 0.242 0.000 0.663 92 V HN 0.763 nan 8.190 nan 0.000 0.454 93 I N -0.241 120.496 120.570 0.279 0.000 2.828 93 I HA 0.366 4.536 4.170 0.000 0.000 0.295 93 I C -1.880 174.301 176.117 0.106 0.000 1.459 93 I CA -0.573 60.827 61.300 0.166 0.000 1.015 93 I CB 2.132 40.194 38.000 0.104 0.000 1.345 93 I HN 0.382 nan 8.210 nan 0.000 0.449 94 Q N 5.545 125.343 119.800 -0.003 0.000 2.421 94 Q HA 0.877 5.217 4.340 0.000 0.000 0.280 94 Q C -1.394 174.590 176.000 -0.027 0.000 1.085 94 Q CA -0.933 54.814 55.803 -0.093 0.000 0.807 94 Q CB 2.949 31.393 28.738 -0.489 0.000 1.405 94 Q HN 0.800 nan 8.270 nan 0.000 0.419 95 G N 0.135 109.057 108.800 0.203 0.000 2.720 95 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 95 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 95 G C -1.677 173.367 174.900 0.240 0.000 1.437 95 G CA -0.350 44.861 45.100 0.185 0.000 0.886 95 G HN 0.585 nan 8.290 nan 0.000 0.509 96 T N -1.039 113.509 114.554 -0.010 0.000 2.932 96 T HA 0.417 4.767 4.350 0.000 0.000 0.318 96 T C 0.141 174.607 174.700 -0.390 0.000 1.265 96 T CA -0.381 61.482 62.100 -0.394 0.000 1.036 96 T CB 1.466 69.813 68.868 -0.869 0.000 1.209 96 T HN 0.723 nan 8.240 nan 0.000 0.484 97 N N 2.596 120.990 118.700 -0.510 0.000 2.280 97 N HA 0.104 4.844 4.740 0.000 0.000 0.192 97 N C 0.426 175.682 175.510 -0.424 0.000 1.109 97 N CA -0.058 52.767 53.050 -0.375 0.000 0.855 97 N CB -0.320 38.003 38.487 -0.274 0.000 0.974 97 N HN 0.637 nan 8.380 nan 0.000 0.482 98 N N -0.523 117.767 118.700 -0.683 0.000 2.753 98 N HA -0.182 4.558 4.740 0.000 0.000 0.251 98 N C 0.033 175.360 175.510 -0.306 0.000 1.097 98 N CA 1.260 54.028 53.050 -0.469 0.000 0.786 98 N CB -1.223 37.174 38.487 -0.150 0.000 1.137 98 N HN 0.483 nan 8.380 nan 0.000 0.566 99 I N -0.458 119.822 120.570 -0.483 0.000 3.623 99 I HA 0.019 4.189 4.170 0.000 0.000 0.253 99 I C 0.584 176.695 176.117 -0.010 0.000 1.144 99 I CA 0.698 61.915 61.300 -0.138 0.000 1.461 99 I CB 0.238 38.169 38.000 -0.115 0.000 1.575 99 I HN -0.026 nan 8.210 nan 0.000 0.445 100 D N -0.323 119.988 120.400 -0.148 0.000 2.615 100 D HA 0.170 4.810 4.640 0.000 0.000 0.274 100 D C 0.261 176.573 176.300 0.019 0.000 1.512 100 D CA -0.202 53.840 54.000 0.070 0.000 0.803 100 D CB 0.350 41.174 40.800 0.039 0.000 1.182 100 D HN -0.059 nan 8.370 nan 0.000 0.473 101 R N 0.580 120.926 120.500 -0.256 0.000 2.518 101 R HA 0.381 4.721 4.340 0.000 0.000 0.296 101 R C -2.078 173.986 176.300 -0.393 0.000 1.080 101 R CA -0.428 55.576 56.100 -0.160 0.000 0.922 101 R CB 0.779 30.998 30.300 -0.135 0.000 1.184 101 R HN 0.052 nan 8.270 nan 0.000 0.445 102 W N 6.663 127.906 121.300 -0.096 0.000 2.336 102 W HA 0.419 5.079 4.660 0.000 0.000 0.315 102 W C -1.103 175.562 176.519 0.244 0.000 1.016 102 W CA -0.930 56.356 57.345 -0.098 0.000 1.318 102 W CB 1.673 30.926 29.460 -0.345 0.000 1.247 102 W HN 0.283 nan 8.180 nan 0.000 0.414 103 L N 3.081 124.576 121.223 0.452 0.000 2.365 103 L HA 0.847 5.187 4.340 0.000 0.000 0.273 103 L C -0.402 176.658 176.870 0.317 0.000 1.000 103 L CA -0.232 54.785 54.840 0.296 0.000 0.819 103 L CB 1.695 43.795 42.059 0.069 0.000 1.284 103 L HN 0.392 nan 8.230 nan 0.000 0.418 104 A N 1.873 124.797 122.820 0.172 0.000 2.594 104 A HA 0.873 5.194 4.320 0.000 0.000 0.291 104 A C -1.179 176.411 177.584 0.010 0.000 1.105 104 A CA -0.531 51.539 52.037 0.056 0.000 0.694 104 A CB 1.748 20.715 19.000 -0.055 0.000 1.291 104 A HN 0.511 nan 8.150 nan 0.000 0.410 105 T N 1.763 116.321 114.554 0.007 0.000 2.812 105 T HA 0.590 4.940 4.350 0.000 0.000 0.282 105 T C -0.107 174.534 174.700 -0.098 0.000 0.990 105 T CA -0.113 61.969 62.100 -0.030 0.000 0.960 105 T CB 0.583 69.449 68.868 -0.003 0.000 0.948 105 T HN 0.816 nan 8.240 nan 0.000 0.438 106 I N 0.980 121.433 120.570 -0.194 0.000 2.607 106 I HA 0.828 4.999 4.170 0.000 0.000 0.305 106 I C -1.126 174.867 176.117 -0.205 0.000 0.995 106 I CA -1.346 59.787 61.300 -0.278 0.000 1.148 106 I CB 1.332 38.950 38.000 -0.637 0.000 1.323 106 I HN 0.374 nan 8.210 nan 0.000 0.461 107 L N 6.374 127.496 121.223 -0.169 0.000 2.322 107 L HA 0.666 5.006 4.340 0.000 0.000 0.281 107 L C -0.972 175.855 176.870 -0.071 0.000 1.014 107 L CA -0.339 54.349 54.840 -0.254 0.000 0.815 107 L CB 1.340 43.243 42.059 -0.260 0.000 1.247 107 L HN 0.594 nan 8.230 nan 0.000 0.421 108 I N 4.906 125.414 120.570 -0.103 0.000 2.498 108 I HA 0.385 4.555 4.170 0.000 0.000 0.290 108 I C -0.125 175.851 176.117 -0.235 0.000 1.032 108 I CA -0.820 60.427 61.300 -0.089 0.000 1.073 108 I CB 1.775 39.724 38.000 -0.084 0.000 1.251 108 I HN 0.640 nan 8.210 nan 0.000 0.426 109 E N 6.421 126.314 120.200 -0.512 0.000 2.409 109 E HA 0.258 4.608 4.350 0.000 0.000 0.257 109 E C -2.689 173.477 176.600 -0.724 0.000 1.150 109 E CA -1.584 54.085 56.400 -1.217 0.000 0.942 109 E CB -0.131 28.913 29.700 -1.093 0.000 0.979 109 E HN 0.151 nan 8.360 nan 0.000 0.447 110 P HA 0.024 nan 4.420 nan 0.000 0.269 110 P C -0.822 176.337 177.300 -0.235 0.000 1.217 110 P CA 0.239 63.127 63.100 -0.354 0.000 0.783 110 P CB 0.036 31.562 31.700 -0.291 0.000 0.898 111 N N -1.834 116.790 118.700 -0.127 0.000 2.738 111 N HA -0.123 4.617 4.740 0.000 0.000 0.249 111 N C -1.130 174.327 175.510 -0.088 0.000 1.047 111 N CA 0.080 53.077 53.050 -0.088 0.000 0.707 111 N CB -1.646 36.791 38.487 -0.083 0.000 0.937 111 N HN 0.058 nan 8.380 nan 0.000 0.545 112 V N 1.147 121.014 119.914 -0.080 0.000 2.328 112 V HA 0.159 4.279 4.120 0.000 0.000 0.278 112 V C 0.649 176.724 176.094 -0.033 0.000 1.021 112 V CA -0.491 61.770 62.300 -0.065 0.000 0.838 112 V CB 1.407 33.184 31.823 -0.076 0.000 0.999 112 V HN 0.217 nan 8.190 nan 0.000 0.447 113 Q N 1.966 121.749 119.800 -0.030 0.000 2.373 113 Q HA 0.247 4.587 4.340 0.000 0.000 0.255 113 Q C 0.374 176.367 176.000 -0.012 0.000 0.980 113 Q CA -0.274 55.519 55.803 -0.017 0.000 0.882 113 Q CB 0.476 29.203 28.738 -0.019 0.000 1.249 113 Q HN 0.709 nan 8.270 nan 0.000 0.438 114 T N 2.197 116.750 114.554 -0.003 0.000 2.819 114 T HA 0.038 4.388 4.350 0.000 0.000 0.282 114 T C 0.046 174.743 174.700 -0.004 0.000 1.013 114 T CA 0.547 62.648 62.100 0.002 0.000 1.159 114 T CB 0.027 68.899 68.868 0.006 0.000 1.007 114 T HN 0.574 nan 8.240 nan 0.000 0.514 115 T N 3.090 117.643 114.554 -0.002 0.000 2.885 115 T HA 0.318 4.668 4.350 0.000 0.000 0.322 115 T C -1.190 173.507 174.700 -0.005 0.000 1.387 115 T CA -0.966 61.128 62.100 -0.010 0.000 1.041 115 T CB 0.917 69.771 68.868 -0.024 0.000 1.287 115 T HN 0.424 nan 8.240 nan 0.000 0.491 116 N N 2.668 121.360 118.700 -0.013 0.000 2.488 116 N HA 0.491 5.232 4.740 0.000 0.000 0.274 116 N C -0.372 175.104 175.510 -0.056 0.000 1.111 116 N CA -0.065 52.976 53.050 -0.015 0.000 0.974 116 N CB 0.615 39.092 38.487 -0.015 0.000 1.089 116 N HN 0.444 nan 8.380 nan 0.000 0.465 117 R N 1.521 121.973 120.500 -0.080 0.000 2.750 117 R HA 0.531 4.871 4.340 0.000 0.000 0.281 117 R C -0.419 175.670 176.300 -0.352 0.000 0.972 117 R CA -0.773 55.173 56.100 -0.257 0.000 0.912 117 R CB 1.944 32.017 30.300 -0.378 0.000 1.187 117 R HN 0.449 nan 8.270 nan 0.000 0.464 118 I N 3.129 123.453 120.570 -0.409 0.000 2.342 118 I HA 0.256 4.426 4.170 0.000 0.000 0.291 118 I C -0.860 174.952 176.117 -0.509 0.000 1.010 118 I CA -0.340 60.773 61.300 -0.311 0.000 1.308 118 I CB 0.572 38.468 38.000 -0.173 0.000 1.400 118 I HN 0.383 nan 8.210 nan 0.000 0.488 119 Y N 4.336 124.584 120.300 -0.086 0.000 2.429 119 Y HA 0.329 4.880 4.550 0.001 0.000 0.342 119 Y C 0.308 176.134 175.900 -0.124 0.000 1.004 119 Y CA -1.058 56.968 58.100 -0.124 0.000 1.075 119 Y CB 1.206 39.573 38.460 -0.154 0.000 1.214 119 Y HN 0.432 nan 8.280 nan 0.000 0.455 120 N N 4.490 123.185 118.700 -0.009 0.000 2.482 120 N HA 0.237 4.977 4.740 0.000 0.000 0.242 120 N C -1.313 174.136 175.510 -0.102 0.000 1.100 120 N CA 0.072 53.084 53.050 -0.063 0.000 0.946 120 N CB 0.434 38.849 38.487 -0.121 0.000 1.227 120 N HN 0.515 nan 8.380 nan 0.000 0.508 121 L N 2.880 124.088 121.223 -0.026 0.000 2.298 121 L HA 0.385 4.725 4.340 0.000 0.000 0.284 121 L C 0.007 176.987 176.870 0.182 0.000 1.013 121 L CA -0.745 54.065 54.840 -0.050 0.000 0.824 121 L CB 0.444 42.463 42.059 -0.066 0.000 1.221 121 L HN 0.417 nan 8.230 nan 0.000 0.418 122 F N 2.337 122.395 119.950 0.181 0.000 3.091 122 F HA -0.245 4.282 4.527 0.001 0.000 0.288 122 F C 1.411 177.298 175.800 0.146 0.000 0.907 122 F CA 0.963 59.087 58.000 0.206 0.000 1.028 122 F CB -1.885 37.281 39.000 0.276 0.000 1.022 122 F HN 0.858 nan 8.300 nan 0.000 0.665 123 G N -0.214 108.705 108.800 0.199 0.000 2.141 123 G HA2 -0.189 3.772 3.960 0.000 0.000 0.242 123 G HA3 -0.189 3.772 3.960 0.000 0.000 0.242 123 G C -0.016 174.950 174.900 0.111 0.000 0.982 123 G CA 0.311 45.496 45.100 0.142 0.000 0.662 123 G HN 1.019 nan 8.290 nan 0.000 0.527 124 Q N -0.859 119.012 119.800 0.117 0.000 2.421 124 Q HA 0.696 5.037 4.340 0.000 0.000 0.280 124 Q C -0.511 175.530 176.000 0.068 0.000 1.085 124 Q CA -1.078 54.777 55.803 0.087 0.000 0.807 124 Q CB 1.245 30.041 28.738 0.097 0.000 1.405 124 Q HN 0.260 nan 8.270 nan 0.000 0.419 125 Q N 1.050 120.875 119.800 0.043 0.000 2.297 125 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 125 Q C -0.902 175.130 176.000 0.052 0.000 1.006 125 Q CA -0.175 55.644 55.803 0.027 0.000 0.896 125 Q CB 1.391 30.130 28.738 0.003 0.000 1.186 125 Q HN 0.413 nan 8.270 nan 0.000 0.392 126 V N 2.864 122.815 119.914 0.063 0.000 2.444 126 V HA 0.243 4.364 4.120 0.000 0.000 0.294 126 V C -0.168 175.979 176.094 0.087 0.000 1.022 126 V CA -0.728 61.630 62.300 0.097 0.000 0.850 126 V CB 2.071 33.962 31.823 0.114 0.000 0.992 126 V HN 0.722 nan 8.190 nan 0.000 0.426 127 T N 7.095 121.693 114.554 0.074 0.000 2.733 127 T HA 0.629 4.979 4.350 0.000 0.000 0.294 127 T C -0.307 174.449 174.700 0.093 0.000 0.956 127 T CA -0.082 62.050 62.100 0.052 0.000 0.987 127 T CB 0.217 69.097 68.868 0.020 0.000 0.920 127 T HN 0.339 nan 8.240 nan 0.000 0.470 128 L N 2.253 123.555 121.223 0.132 0.000 2.346 128 L HA 0.545 4.885 4.340 0.000 0.000 0.274 128 L C 0.503 177.437 176.870 0.107 0.000 1.007 128 L CA -0.989 53.934 54.840 0.139 0.000 0.818 128 L CB 2.040 44.202 42.059 0.173 0.000 1.284 128 L HN 0.497 nan 8.230 nan 0.000 0.424 129 S N 2.708 118.450 115.700 0.070 0.000 2.416 129 S HA 0.528 4.998 4.470 0.000 0.000 0.287 129 S C -0.449 174.180 174.600 0.049 0.000 1.139 129 S CA -0.653 57.575 58.200 0.048 0.000 1.058 129 S CB 0.106 63.325 63.200 0.032 0.000 0.967 129 S HN 0.403 nan 8.310 nan 0.000 0.495 130 V N 2.747 122.694 119.914 0.054 0.000 3.001 130 V HA 0.928 5.048 4.120 0.000 0.000 0.314 130 V C -0.802 175.309 176.094 0.029 0.000 1.099 130 V CA -0.930 61.398 62.300 0.047 0.000 0.989 130 V CB 1.769 33.643 31.823 0.085 0.000 1.040 130 V HN 0.908 nan 8.190 nan 0.000 0.434 131 E N 1.780 121.995 120.200 0.025 0.000 2.392 131 E HA 0.490 4.840 4.350 0.000 0.000 0.279 131 E C -1.986 174.638 176.600 0.039 0.000 0.964 131 E CA -0.852 55.562 56.400 0.024 0.000 0.777 131 E CB 2.413 32.130 29.700 0.029 0.000 1.249 131 E HN 0.697 nan 8.360 nan 0.000 0.449 132 N N 1.493 120.213 118.700 0.034 0.000 2.609 132 N HA 0.136 4.877 4.740 0.000 0.000 0.268 132 N C -0.140 175.410 175.510 0.067 0.000 1.106 132 N CA -0.158 52.943 53.050 0.085 0.000 0.823 132 N CB 1.575 40.072 38.487 0.018 0.000 1.263 132 N HN 0.603 nan 8.380 nan 0.000 0.533 133 T N -1.034 113.575 114.554 0.092 0.000 3.118 133 T HA 0.044 4.395 4.350 0.000 0.000 0.260 133 T C 0.883 175.579 174.700 -0.006 0.000 1.139 133 T CA -0.023 62.092 62.100 0.025 0.000 1.085 133 T CB -0.139 68.734 68.868 0.008 0.000 0.934 133 T HN 0.305 nan 8.240 nan 0.000 0.518 134 S N 1.074 116.790 115.700 0.026 0.000 2.525 134 S HA 0.079 4.550 4.470 0.000 0.000 0.285 134 S C 1.238 175.829 174.600 -0.015 0.000 1.283 134 S CA -0.464 57.728 58.200 -0.013 0.000 1.072 134 S CB 0.635 63.884 63.200 0.082 0.000 0.867 134 S HN 0.536 nan 8.310 nan 0.000 0.492 135 Q N 2.371 122.154 119.800 -0.027 0.000 2.311 135 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 135 Q C 1.650 177.639 176.000 -0.018 0.000 0.954 135 Q CA 1.473 57.260 55.803 -0.027 0.000 0.885 135 Q CB 0.127 28.851 28.738 -0.023 0.000 0.963 135 Q HN 0.988 nan 8.270 nan 0.000 0.471 136 T N -4.518 110.040 114.554 0.007 0.000 2.966 136 T HA 0.173 4.523 4.350 0.000 0.000 0.254 136 T C 0.542 175.298 174.700 0.094 0.000 0.961 136 T CA -0.332 61.792 62.100 0.040 0.000 0.915 136 T CB 0.465 69.362 68.868 0.049 0.000 1.186 136 T HN -0.063 nan 8.240 nan 0.000 0.505 137 Q N 0.263 120.133 119.800 0.118 0.000 2.309 137 Q HA 0.475 4.815 4.340 0.000 0.000 0.264 137 Q C -1.367 174.766 176.000 0.223 0.000 1.008 137 Q CA -1.041 54.904 55.803 0.236 0.000 0.853 137 Q CB 1.652 30.559 28.738 0.282 0.000 1.314 137 Q HN 0.360 nan 8.270 nan 0.000 0.448 138 W N 1.759 123.098 121.300 0.066 0.000 2.126 138 W HA 0.246 4.906 4.660 -0.000 0.000 0.346 138 W C 0.337 176.808 176.519 -0.081 0.000 1.279 138 W CA 0.077 57.393 57.345 -0.048 0.000 1.259 138 W CB 0.443 29.815 29.460 -0.147 0.000 1.133 138 W HN 0.296 nan 8.180 nan 0.000 0.592 139 K N 2.374 122.754 120.400 -0.034 0.000 2.463 139 K HA 0.381 4.702 4.320 0.000 0.000 0.255 139 K C -1.637 174.765 176.600 -0.331 0.000 0.942 139 K CA -0.662 55.488 56.287 -0.229 0.000 0.814 139 K CB 0.549 32.885 32.500 -0.274 0.000 1.122 139 K HN 0.262 nan 8.250 nan 0.000 0.425 140 F N 4.961 124.796 119.950 -0.193 0.000 2.404 140 F HA 0.438 4.965 4.527 0.000 0.000 0.345 140 F C 0.341 175.990 175.800 -0.251 0.000 1.110 140 F CA -0.560 57.269 58.000 -0.284 0.000 1.130 140 F CB 0.960 39.651 39.000 -0.515 0.000 1.129 140 F HN 0.219 nan 8.300 nan 0.000 0.500 141 I N 3.265 123.793 120.570 -0.070 0.000 2.465 141 I HA 0.256 4.426 4.170 0.000 0.000 0.291 141 I C -0.878 175.232 176.117 -0.012 0.000 1.014 141 I CA -0.967 60.308 61.300 -0.042 0.000 1.093 141 I CB 1.671 39.616 38.000 -0.092 0.000 1.267 141 I HN 0.423 nan 8.210 nan 0.000 0.431 142 D N 5.428 125.889 120.400 0.101 0.000 2.302 142 D HA 0.365 5.005 4.640 0.000 0.000 0.248 142 D C -0.528 175.812 176.300 0.066 0.000 1.094 142 D CA -0.027 54.033 54.000 0.100 0.000 0.897 142 D CB 2.635 43.550 40.800 0.191 0.000 1.200 142 D HN 0.043 nan 8.370 nan 0.000 0.429 143 V N 1.351 121.283 119.914 0.030 0.000 2.588 143 V HA 0.468 4.588 4.120 0.000 0.000 0.304 143 V C -0.463 175.785 176.094 0.256 0.000 1.042 143 V CA -0.381 61.978 62.300 0.098 0.000 0.877 143 V CB 2.053 33.827 31.823 -0.082 0.000 0.996 143 V HN 0.571 nan 8.190 nan 0.000 0.425 144 S N 5.500 121.433 115.700 0.389 0.000 2.575 144 S HA 0.711 5.181 4.470 0.000 0.000 0.278 144 S C -1.125 173.616 174.600 0.235 0.000 1.139 144 S CA -0.792 57.596 58.200 0.313 0.000 0.954 144 S CB 1.293 64.568 63.200 0.126 0.000 1.054 144 S HN 0.864 nan 8.310 nan 0.000 0.483 145 K N 1.481 121.918 120.400 0.062 0.000 2.371 145 K HA 0.588 4.908 4.320 0.000 0.000 0.251 145 K C 0.292 176.939 176.600 0.079 0.000 0.934 145 K CA -0.760 55.448 56.287 -0.132 0.000 0.798 145 K CB 1.372 33.488 32.500 -0.640 0.000 1.204 145 K HN 0.511 nan 8.250 nan 0.000 0.427 146 T N -2.184 112.404 114.554 0.057 0.000 3.069 146 T HA 0.067 4.417 4.350 0.000 0.000 0.252 146 T C 0.358 175.156 174.700 0.162 0.000 1.053 146 T CA 0.305 62.484 62.100 0.132 0.000 0.964 146 T CB -0.272 68.639 68.868 0.072 0.000 1.005 146 T HN 0.748 nan 8.240 nan 0.000 0.532 147 T N -0.939 113.628 114.554 0.022 0.000 2.909 147 T HA 0.525 4.875 4.350 0.000 0.000 0.299 147 T C -2.557 171.845 174.700 -0.496 0.000 1.073 147 T CA -1.779 60.269 62.100 -0.088 0.000 0.999 147 T CB 2.393 71.206 68.868 -0.091 0.000 1.098 147 T HN -0.290 nan 8.240 nan 0.000 0.477 148 P HA -0.053 nan 4.420 nan 0.000 0.222 148 P C 1.238 178.163 177.300 -0.626 0.000 1.147 148 P CA 1.131 63.567 63.100 -1.107 0.000 0.790 148 P CB -0.217 31.059 31.700 -0.706 0.000 0.780 149 T N -5.001 109.324 114.554 -0.382 0.000 3.054 149 T HA 0.362 4.712 4.350 0.000 0.000 0.255 149 T C 1.143 175.717 174.700 -0.210 0.000 1.035 149 T CA -0.041 61.911 62.100 -0.247 0.000 0.941 149 T CB -0.199 68.574 68.868 -0.159 0.000 1.026 149 T HN -0.001 nan 8.240 nan 0.000 0.533 150 G N 1.282 109.930 108.800 -0.253 0.000 2.510 150 G HA2 0.516 4.477 3.960 0.000 0.000 0.280 150 G HA3 0.516 4.477 3.960 0.000 0.000 0.280 150 G C -0.565 174.207 174.900 -0.214 0.000 1.386 150 G CA -0.759 44.227 45.100 -0.191 0.000 1.047 150 G HN 0.271 nan 8.290 nan 0.000 0.527 151 N N -1.322 117.288 118.700 -0.149 0.000 2.417 151 N HA 0.355 5.095 4.740 0.000 0.000 0.300 151 N C -1.248 174.194 175.510 -0.114 0.000 1.102 151 N CA -0.401 52.594 53.050 -0.091 0.000 0.886 151 N CB 1.285 39.770 38.487 -0.003 0.000 1.203 151 N HN 0.350 nan 8.380 nan 0.000 0.496 152 Y N 0.126 120.448 120.300 0.036 0.000 2.377 152 Y HA 0.149 4.699 4.550 0.001 0.000 0.330 152 Y C 1.405 177.330 175.900 0.041 0.000 1.108 152 Y CA -0.200 57.936 58.100 0.060 0.000 1.308 152 Y CB 0.543 39.041 38.460 0.063 0.000 1.216 152 Y HN 0.360 nan 8.280 nan 0.000 0.518 153 T N 0.359 115.037 114.554 0.207 0.000 2.945 153 T HA 0.527 4.877 4.350 0.000 0.000 0.286 153 T C -0.632 174.016 174.700 -0.086 0.000 1.025 153 T CA -1.269 60.864 62.100 0.055 0.000 1.039 153 T CB 1.455 70.371 68.868 0.080 0.000 1.068 153 T HN 0.564 nan 8.240 nan 0.000 0.497 154 Q N 1.184 120.794 119.800 -0.316 0.000 2.271 154 Q HA 0.478 4.818 4.340 0.000 0.000 0.258 154 Q C -0.539 175.127 176.000 -0.557 0.000 0.936 154 Q CA -0.819 54.817 55.803 -0.279 0.000 0.909 154 Q CB 1.165 29.829 28.738 -0.124 0.000 1.253 154 Q HN 0.672 nan 8.270 nan 0.000 0.440 155 H N -0.096 119.051 119.070 0.129 0.000 3.008 155 H HA 0.286 4.842 4.556 0.000 0.000 0.354 155 H C 0.109 175.571 175.328 0.223 0.000 1.252 155 H CA -0.531 55.632 56.048 0.193 0.000 1.117 155 H CB 1.891 31.852 29.762 0.332 0.000 1.857 155 H HN 0.897 nan 8.280 nan 0.000 0.547 156 G N 1.649 110.647 108.800 0.329 0.000 2.371 156 G HA2 -0.287 3.673 3.960 0.000 0.000 0.299 156 G HA3 -0.287 3.673 3.960 0.000 0.000 0.299 156 G C -0.131 174.909 174.900 0.234 0.000 1.014 156 G CA 0.643 45.903 45.100 0.267 0.000 1.097 156 G HN 0.495 nan 8.290 nan 0.000 0.512 157 S N -0.783 115.001 115.700 0.141 0.000 2.549 157 S HA 0.365 4.836 4.470 0.000 0.000 0.286 157 S C 0.315 174.934 174.600 0.032 0.000 1.314 157 S CA -0.026 58.176 58.200 0.004 0.000 1.062 157 S CB 1.616 64.737 63.200 -0.131 0.000 0.865 157 S HN 0.939 nan 8.310 nan 0.000 0.498 158 L N 4.308 125.548 121.223 0.029 0.000 2.325 158 L HA 0.587 4.927 4.340 0.000 0.000 0.281 158 L C -1.498 175.364 176.870 -0.013 0.000 1.004 158 L CA -0.354 54.582 54.840 0.159 0.000 0.823 158 L CB 0.393 42.696 42.059 0.407 0.000 1.236 158 L HN 0.492 nan 8.230 nan 0.000 0.415 159 F N 3.847 123.942 119.950 0.241 0.000 2.404 159 F HA 0.560 5.087 4.527 0.000 0.000 0.358 159 F C 0.688 176.619 175.800 0.219 0.000 1.120 159 F CA -0.005 58.117 58.000 0.203 0.000 1.144 159 F CB 1.543 40.621 39.000 0.131 0.000 1.133 159 F HN 0.538 nan 8.300 nan 0.000 0.495 160 S N 2.078 118.015 115.700 0.395 0.000 2.538 160 S HA 0.433 4.904 4.470 0.000 0.000 0.288 160 S C 0.330 175.110 174.600 0.300 0.000 1.108 160 S CA -0.487 57.917 58.200 0.341 0.000 0.971 160 S CB 1.589 65.079 63.200 0.482 0.000 1.041 160 S HN 0.616 nan 8.310 nan 0.000 0.483 161 T N 4.626 119.302 114.554 0.203 0.000 2.953 161 T HA 0.164 4.514 4.350 0.000 0.000 0.247 161 T C -1.241 173.520 174.700 0.102 0.000 1.029 161 T CA 0.787 62.988 62.100 0.168 0.000 1.144 161 T CB -0.825 68.116 68.868 0.122 0.000 0.870 161 T HN 0.522 nan 8.240 nan 0.000 0.446 162 P HA 0.057 nan 4.420 nan 0.000 0.222 162 P C 0.119 177.430 177.300 0.018 0.000 1.147 162 P CA 0.905 64.027 63.100 0.036 0.000 0.790 162 P CB -0.089 31.628 31.700 0.029 0.000 0.780 163 K N -1.994 118.459 120.400 0.088 0.000 3.192 163 K HA -0.155 4.165 4.320 0.000 0.000 0.278 163 K C -0.505 176.251 176.600 0.260 0.000 1.164 163 K CA 0.197 56.566 56.287 0.136 0.000 0.816 163 K CB -2.343 29.994 32.500 -0.272 0.000 1.256 163 K HN 0.260 nan 8.250 nan 0.000 0.497 164 L N 0.643 121.963 121.223 0.160 0.000 2.325 164 L HA 0.570 4.910 4.340 0.000 0.000 0.278 164 L C -0.074 176.712 176.870 -0.140 0.000 1.023 164 L CA -1.067 53.800 54.840 0.046 0.000 0.811 164 L CB 0.794 42.840 42.059 -0.023 0.000 1.249 164 L HN -0.030 nan 8.230 nan 0.000 0.431 165 Y N 1.574 121.657 120.300 -0.362 0.000 2.633 165 Y HA 0.816 5.366 4.550 0.001 0.000 0.339 165 Y C -0.554 175.263 175.900 -0.139 0.000 1.045 165 Y CA -0.941 56.852 58.100 -0.512 0.000 1.098 165 Y CB 2.242 40.223 38.460 -0.799 0.000 1.296 165 Y HN 0.589 nan 8.280 nan 0.000 0.494 166 A N 1.810 124.363 122.820 -0.446 0.000 2.574 166 A HA 0.802 5.122 4.320 0.000 0.000 0.297 166 A C -2.182 175.566 177.584 0.274 0.000 1.062 166 A CA -0.573 51.486 52.037 0.036 0.000 0.686 166 A CB 1.366 20.359 19.000 -0.011 0.000 1.285 166 A HN 0.521 nan 8.150 nan 0.000 0.403 167 V N 1.950 122.189 119.914 0.543 0.000 2.888 167 V HA 0.800 4.920 4.120 0.000 0.000 0.309 167 V C -0.455 175.783 176.094 0.239 0.000 1.114 167 V CA -0.356 62.197 62.300 0.422 0.000 0.940 167 V CB 2.060 34.043 31.823 0.267 0.000 1.021 167 V HN 1.084 nan 8.190 nan 0.000 0.426 168 M N 3.543 123.095 119.600 -0.080 0.000 2.371 168 M HA 0.548 5.029 4.480 0.000 0.000 0.287 168 M C -1.673 174.606 176.300 -0.035 0.000 1.149 168 M CA -0.623 54.491 55.300 -0.310 0.000 0.929 168 M CB 2.343 34.203 32.600 -1.233 0.000 1.683 168 M HN 0.574 nan 8.290 nan 0.000 0.470 169 K N 4.068 124.507 120.400 0.064 0.000 2.284 169 K HA 0.468 4.788 4.320 0.000 0.000 0.287 169 K C -1.519 175.305 176.600 0.374 0.000 1.081 169 K CA -0.119 56.319 56.287 0.253 0.000 0.910 169 K CB 0.823 33.444 32.500 0.202 0.000 1.088 169 K HN 0.527 nan 8.250 nan 0.000 0.478 170 F N 1.497 121.537 119.950 0.150 0.000 2.596 170 F HA 0.062 4.589 4.527 0.000 0.000 0.311 170 F C -0.243 175.363 175.800 -0.322 0.000 1.116 170 F CA -0.783 57.195 58.000 -0.036 0.000 0.957 170 F CB 1.638 40.514 39.000 -0.206 0.000 1.250 170 F HN 0.666 nan 8.300 nan 0.000 0.444 171 S N 3.376 118.241 115.700 -1.391 0.000 3.244 171 S HA 0.030 4.500 4.470 0.000 0.000 0.291 171 S C 0.947 174.915 174.600 -1.054 0.000 0.833 171 S CA 1.355 58.779 58.200 -1.292 0.000 1.348 171 S CB -1.946 60.486 63.200 -1.280 0.000 0.910 171 S HN 2.717 nan 8.310 nan 0.000 0.461 172 G N 0.968 108.825 108.800 -1.572 0.000 2.159 172 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 172 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 172 G C 0.040 174.695 174.900 -0.408 0.000 0.977 172 G CA 0.351 44.995 45.100 -0.761 0.000 0.652 172 G HN 1.033 nan 8.290 nan 0.000 0.531 173 R N -0.924 119.324 120.500 -0.420 0.000 2.808 173 R HA 0.701 5.042 4.340 0.000 0.000 0.272 173 R C -0.653 175.667 176.300 0.033 0.000 0.995 173 R CA -1.113 54.885 56.100 -0.169 0.000 0.917 173 R CB 1.327 31.384 30.300 -0.404 0.000 1.217 173 R HN 0.064 nan 8.270 nan 0.000 0.471 174 I N 2.619 123.236 120.570 0.079 0.000 2.330 174 I HA 0.265 4.436 4.170 0.000 0.000 0.289 174 I C -0.580 175.625 176.117 0.147 0.000 1.001 174 I CA -0.697 60.705 61.300 0.170 0.000 1.193 174 I CB 0.560 38.680 38.000 0.200 0.000 1.345 174 I HN 0.487 nan 8.210 nan 0.000 0.461 175 Y N 4.622 124.985 120.300 0.105 0.000 2.334 175 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 175 Y C 1.141 177.192 175.900 0.251 0.000 1.130 175 Y CA -0.092 58.084 58.100 0.125 0.000 1.163 175 Y CB 1.724 40.151 38.460 -0.054 0.000 1.207 175 Y HN 0.662 nan 8.280 nan 0.000 0.471 176 T N -1.417 113.386 114.554 0.415 0.000 2.696 176 T HA 0.567 4.917 4.350 0.000 0.000 0.291 176 T C -1.534 173.214 174.700 0.080 0.000 1.095 176 T CA -0.934 61.351 62.100 0.308 0.000 1.026 176 T CB 1.032 70.109 68.868 0.349 0.000 1.390 176 T HN 0.314 nan 8.240 nan 0.000 0.513 177 Y N 1.429 121.632 120.300 -0.161 0.000 2.387 177 Y HA 0.631 5.181 4.550 0.000 0.000 0.330 177 Y C 0.965 176.920 175.900 0.092 0.000 1.133 177 Y CA -0.441 57.605 58.100 -0.091 0.000 1.152 177 Y CB 1.664 39.969 38.460 -0.259 0.000 1.215 177 Y HN 0.898 nan 8.280 nan 0.000 0.466 178 N N 0.019 118.864 118.700 0.241 0.000 2.732 178 N HA 0.723 5.463 4.740 0.000 0.000 0.259 178 N C -0.408 175.229 175.510 0.212 0.000 1.402 178 N CA -0.555 52.634 53.050 0.232 0.000 0.829 178 N CB 2.446 41.039 38.487 0.176 0.000 1.495 178 N HN 0.855 nan 8.380 nan 0.000 0.511 179 G N -0.121 108.817 108.800 0.230 0.000 2.418 179 G HA2 -0.054 3.906 3.960 0.000 0.000 0.206 179 G HA3 -0.054 3.906 3.960 0.000 0.000 0.206 179 G C -1.437 173.652 174.900 0.316 0.000 1.202 179 G CA -0.322 44.921 45.100 0.238 0.000 1.061 179 G HN 0.786 nan 8.290 nan 0.000 0.563 180 T N 1.268 115.968 114.554 0.242 0.000 2.937 180 T HA 0.635 4.985 4.350 0.000 0.000 0.297 180 T C 0.373 175.160 174.700 0.146 0.000 0.991 180 T CA 0.388 62.634 62.100 0.243 0.000 0.990 180 T CB 1.278 70.247 68.868 0.167 0.000 0.991 180 T HN 1.438 nan 8.240 nan 0.000 0.440 181 T N 1.389 116.025 114.554 0.137 0.000 2.930 181 T HA 0.269 4.619 4.350 0.000 0.000 0.306 181 T C -1.812 172.897 174.700 0.015 0.000 1.045 181 T CA -1.212 60.910 62.100 0.037 0.000 1.134 181 T CB 0.577 69.458 68.868 0.021 0.000 0.961 181 T HN 0.273 nan 8.240 nan 0.000 0.545 182 P HA 0.238 nan 4.420 nan 0.000 0.249 182 P C -0.216 177.029 177.300 -0.091 0.000 1.544 182 P CA -0.303 62.684 63.100 -0.188 0.000 0.932 182 P CB -0.019 31.532 31.700 -0.248 0.000 1.524 183 N N 0.097 118.793 118.700 -0.006 0.000 2.416 183 N HA 0.199 4.939 4.740 0.000 0.000 0.267 183 N C 0.158 175.706 175.510 0.064 0.000 1.294 183 N CA -0.239 52.831 53.050 0.032 0.000 0.891 183 N CB 1.071 39.584 38.487 0.044 0.000 1.238 183 N HN 0.099 nan 8.380 nan 0.000 0.508 184 A N 0.850 123.712 122.820 0.070 0.000 2.407 184 A HA 0.479 4.799 4.320 0.000 0.000 0.248 184 A C 0.944 178.634 177.584 0.176 0.000 1.082 184 A CA 0.144 52.265 52.037 0.139 0.000 0.785 184 A CB 0.241 19.329 19.000 0.147 0.000 1.020 184 A HN 0.270 nan 8.150 nan 0.000 0.489 185 T N -1.132 113.523 114.554 0.168 0.000 2.883 185 T HA 0.750 5.100 4.350 0.000 0.000 0.284 185 T C 0.211 174.885 174.700 -0.044 0.000 1.041 185 T CA -0.016 62.138 62.100 0.089 0.000 1.007 185 T CB 0.970 69.872 68.868 0.057 0.000 1.220 185 T HN 1.076 nan 8.240 nan 0.000 0.552 186 T N -1.931 112.515 114.554 -0.179 0.000 2.922 186 T HA 0.726 5.076 4.350 0.000 0.000 0.285 186 T C 0.336 175.042 174.700 0.011 0.000 1.005 186 T CA -0.454 61.496 62.100 -0.249 0.000 1.061 186 T CB 0.972 69.766 68.868 -0.124 0.000 1.007 186 T HN 1.171 nan 8.240 nan 0.000 0.502 187 G N 0.451 109.279 108.800 0.045 0.000 2.694 187 G HA2 0.684 4.645 3.960 0.000 0.000 0.290 187 G HA3 0.684 4.645 3.960 0.000 0.000 0.290 187 G C -1.845 172.958 174.900 -0.163 0.000 1.386 187 G CA -1.205 43.843 45.100 -0.087 0.000 0.872 187 G HN 1.063 nan 8.290 nan 0.000 0.475 188 Y N -1.845 118.119 120.300 -0.559 0.000 2.597 188 Y HA 0.774 5.324 4.550 0.000 0.000 0.340 188 Y C -2.144 173.225 175.900 -0.886 0.000 1.097 188 Y CA -2.315 55.320 58.100 -0.776 0.000 1.037 188 Y CB 1.513 39.285 38.460 -1.146 0.000 1.305 188 Y HN 0.503 nan 8.280 nan 0.000 0.463 189 Y N 0.746 121.017 120.300 -0.048 0.000 2.332 189 Y HA 0.505 5.055 4.550 0.001 0.000 0.326 189 Y C -0.186 175.716 175.900 0.003 0.000 0.978 189 Y CA -1.157 56.917 58.100 -0.043 0.000 1.205 189 Y CB 2.083 40.517 38.460 -0.043 0.000 1.131 189 Y HN 0.690 nan 8.280 nan 0.000 0.462 190 S N 2.419 118.198 115.700 0.133 0.000 2.546 190 S HA 0.201 4.671 4.470 0.000 0.000 0.290 190 S C 0.037 174.667 174.600 0.049 0.000 1.262 190 S CA 0.089 58.319 58.200 0.051 0.000 1.083 190 S CB 0.036 63.258 63.200 0.036 0.000 0.859 190 S HN 0.570 nan 8.310 nan 0.000 0.495 191 T N 3.369 117.943 114.554 0.033 0.000 2.890 191 T HA 0.251 4.602 4.350 0.000 0.000 0.295 191 T C 0.052 174.778 174.700 0.043 0.000 0.993 191 T CA -0.653 61.472 62.100 0.042 0.000 0.979 191 T CB 1.208 70.117 68.868 0.068 0.000 0.967 191 T HN 0.490 nan 8.240 nan 0.000 0.441 192 T N 4.671 119.228 114.554 0.006 0.000 2.933 192 T HA 0.010 4.360 4.350 0.000 0.000 0.306 192 T C 0.819 175.516 174.700 -0.005 0.000 1.045 192 T CA 0.059 62.158 62.100 -0.002 0.000 1.143 192 T CB -0.103 68.748 68.868 -0.029 0.000 1.003 192 T HN 0.699 nan 8.240 nan 0.000 0.540 193 N N 1.146 119.855 118.700 0.015 0.000 2.705 193 N HA -0.226 4.515 4.740 0.000 0.000 0.255 193 N C 0.644 176.115 175.510 -0.066 0.000 1.008 193 N CA 1.072 54.104 53.050 -0.031 0.000 0.742 193 N CB -1.626 36.814 38.487 -0.079 0.000 0.906 193 N HN 0.927 nan 8.380 nan 0.000 0.541 194 Y N 0.531 120.786 120.300 -0.075 0.000 2.193 194 Y HA -0.226 4.325 4.550 0.000 0.000 0.285 194 Y C 1.771 177.635 175.900 -0.061 0.000 1.166 194 Y CA 1.884 59.944 58.100 -0.067 0.000 1.181 194 Y CB -0.386 38.038 38.460 -0.061 0.000 0.976 194 Y HN 0.288 nan 8.280 nan 0.000 0.520 195 D N 0.116 119.803 120.400 -1.189 0.000 2.312 195 D HA -0.148 4.492 4.640 0.000 0.000 0.211 195 D C 1.625 177.683 176.300 -0.402 0.000 0.964 195 D CA 1.572 55.017 54.000 -0.926 0.000 0.877 195 D CB -0.892 39.374 40.800 -0.890 0.000 0.924 195 D HN 0.624 nan 8.370 nan 0.000 0.515 196 T N -1.852 112.522 114.554 -0.300 0.000 3.081 196 T HA 0.140 4.490 4.350 0.000 0.000 0.250 196 T C 0.987 175.582 174.700 -0.174 0.000 1.100 196 T CA -0.392 61.591 62.100 -0.196 0.000 1.038 196 T CB -0.333 68.440 68.868 -0.158 0.000 0.962 196 T HN -0.088 nan 8.240 nan 0.000 0.516 197 V N 3.667 123.473 119.914 -0.179 0.000 2.475 197 V HA 0.076 4.196 4.120 0.000 0.000 0.292 197 V C 0.577 176.562 176.094 -0.182 0.000 1.003 197 V CA -0.287 61.916 62.300 -0.162 0.000 1.120 197 V CB -0.415 31.336 31.823 -0.121 0.000 0.937 197 V HN 0.535 nan 8.190 nan 0.000 0.476 198 N N 5.387 123.984 118.700 -0.170 0.000 2.514 198 N HA 0.481 5.221 4.740 0.000 0.000 0.277 198 N C -0.510 174.861 175.510 -0.233 0.000 1.126 198 N CA -0.231 52.699 53.050 -0.201 0.000 0.978 198 N CB 1.364 39.777 38.487 -0.124 0.000 1.106 198 N HN 0.565 nan 8.380 nan 0.000 0.461 199 M N 0.701 120.041 119.600 -0.433 0.000 2.535 199 M HA 0.295 4.776 4.480 0.000 0.000 0.314 199 M C -0.521 175.518 176.300 -0.435 0.000 1.153 199 M CA -0.585 54.437 55.300 -0.463 0.000 0.924 199 M CB 2.239 34.427 32.600 -0.687 0.000 1.710 199 M HN 0.225 nan 8.290 nan 0.000 0.451 200 T N 0.941 115.290 114.554 -0.342 0.000 2.833 200 T HA 0.302 4.652 4.350 0.000 0.000 0.297 200 T C -0.501 173.843 174.700 -0.593 0.000 1.015 200 T CA -0.506 61.336 62.100 -0.431 0.000 0.963 200 T CB 1.203 69.758 68.868 -0.521 0.000 0.955 200 T HN 0.627 nan 8.240 nan 0.000 0.449 201 S N 2.082 117.571 115.700 -0.351 0.000 2.513 201 S HA 0.420 4.891 4.470 0.000 0.000 0.276 201 S C 0.139 174.538 174.600 -0.336 0.000 1.254 201 S CA -0.642 57.400 58.200 -0.262 0.000 1.053 201 S CB 0.011 63.106 63.200 -0.175 0.000 0.958 201 S HN 0.538 nan 8.310 nan 0.000 0.491 202 F N 3.131 123.134 119.950 0.089 0.000 2.664 202 F HA 0.282 4.809 4.527 0.000 0.000 0.303 202 F C 1.046 176.909 175.800 0.105 0.000 1.092 202 F CA -0.551 57.499 58.000 0.083 0.000 1.305 202 F CB -0.217 38.811 39.000 0.047 0.000 1.054 202 F HN 0.665 nan 8.300 nan 0.000 0.565 203 C N -2.901 116.550 119.300 0.253 0.000 3.213 203 C HA 0.558 5.018 4.460 0.000 0.000 0.319 203 C C -0.373 174.768 174.990 0.252 0.000 1.386 203 C CA -1.369 57.781 59.018 0.220 0.000 1.494 203 C CB 1.085 28.951 27.740 0.210 0.000 1.905 203 C HN 0.018 nan 8.230 nan 0.000 0.456 204 D N 1.216 121.714 120.400 0.163 0.000 2.443 204 D HA 0.499 5.139 4.640 0.000 0.000 0.239 204 D C -0.380 176.023 176.300 0.172 0.000 1.136 204 D CA 0.798 54.840 54.000 0.069 0.000 0.879 204 D CB 0.463 41.223 40.800 -0.067 0.000 1.195 204 D HN 0.676 nan 8.370 nan 0.000 0.443 205 F N -0.525 119.341 119.950 -0.139 0.000 2.662 205 F HA 0.615 5.142 4.527 0.000 0.000 0.312 205 F C -1.571 174.080 175.800 -0.248 0.000 1.113 205 F CA -1.208 56.761 58.000 -0.052 0.000 0.951 205 F CB 0.986 40.042 39.000 0.093 0.000 1.344 205 F HN 0.114 nan 8.300 nan 0.000 0.462 206 Y N 1.427 121.856 120.300 0.216 0.000 2.598 206 Y HA 0.717 5.268 4.550 0.000 0.000 0.340 206 Y C -0.418 175.684 175.900 0.336 0.000 1.038 206 Y CA -1.441 56.732 58.100 0.122 0.000 1.100 206 Y CB 1.726 40.202 38.460 0.027 0.000 1.281 206 Y HN 0.376 nan 8.280 nan 0.000 0.488 207 I N 3.386 124.231 120.570 0.459 0.000 2.406 207 I HA 0.432 4.602 4.170 0.000 0.000 0.290 207 I C -0.756 175.605 176.117 0.407 0.000 0.999 207 I CA -0.724 60.840 61.300 0.440 0.000 1.124 207 I CB 1.329 39.531 38.000 0.337 0.000 1.289 207 I HN 0.568 nan 8.210 nan 0.000 0.441 208 I N 8.095 128.938 120.570 0.456 0.000 2.533 208 I HA 0.530 4.700 4.170 0.000 0.000 0.290 208 I C -2.630 173.730 176.117 0.404 0.000 1.056 208 I CA -2.122 59.411 61.300 0.389 0.000 1.057 208 I CB 2.991 41.178 38.000 0.311 0.000 1.240 208 I HN 0.237 nan 8.210 nan 0.000 0.423 209 P HA 0.144 nan 4.420 nan 0.000 0.269 209 P C 0.024 177.320 177.300 -0.006 0.000 1.209 209 P CA -0.167 62.894 63.100 -0.065 0.000 0.776 209 P CB 0.586 32.236 31.700 -0.083 0.000 0.876 210 R N 2.660 123.050 120.500 -0.183 0.000 2.127 210 R HA -0.234 4.107 4.340 0.000 0.000 0.238 210 R C 1.569 177.813 176.300 -0.093 0.000 1.134 210 R CA 1.722 57.743 56.100 -0.133 0.000 0.975 210 R CB -0.483 29.553 30.300 -0.440 0.000 0.865 210 R HN 0.401 nan 8.270 nan 0.000 0.447 211 N N 0.325 118.951 118.700 -0.122 0.000 2.443 211 N HA -0.123 4.617 4.740 0.000 0.000 0.184 211 N C 0.434 175.923 175.510 -0.035 0.000 1.037 211 N CA 0.987 53.987 53.050 -0.083 0.000 0.896 211 N CB 0.257 38.697 38.487 -0.078 0.000 0.959 211 N HN 0.275 nan 8.380 nan 0.000 0.442 212 Q N -0.232 119.569 119.800 0.001 0.000 2.225 212 Q HA 0.042 4.382 4.340 0.000 0.000 0.259 212 Q C 0.483 176.494 176.000 0.018 0.000 0.872 212 Q CA -0.109 55.702 55.803 0.012 0.000 1.042 212 Q CB 0.661 29.421 28.738 0.036 0.000 1.142 212 Q HN 0.565 nan 8.270 nan 0.000 0.463 213 E N 1.680 121.903 120.200 0.039 0.000 2.118 213 E HA -0.237 4.114 4.350 0.000 0.000 0.195 213 E C 1.563 178.116 176.600 -0.079 0.000 0.992 213 E CA 1.049 57.466 56.400 0.027 0.000 0.804 213 E CB 0.284 30.058 29.700 0.123 0.000 0.741 213 E HN 0.381 nan 8.360 nan 0.000 0.458 214 E N 0.094 120.254 120.200 -0.066 0.000 2.118 214 E HA -0.252 4.098 4.350 0.000 0.000 0.195 214 E C 1.908 178.416 176.600 -0.154 0.000 0.992 214 E CA 1.213 57.561 56.400 -0.087 0.000 0.804 214 E CB 0.086 29.744 29.700 -0.070 0.000 0.741 214 E HN -0.010 nan 8.360 nan 0.000 0.458 215 K N 0.064 120.353 120.400 -0.186 0.000 2.155 215 K HA -0.070 4.250 4.320 0.000 0.000 0.203 215 K C 2.026 178.361 176.600 -0.442 0.000 1.052 215 K CA 0.777 56.858 56.287 -0.344 0.000 0.948 215 K CB -0.530 31.804 32.500 -0.276 0.000 0.728 215 K HN 0.154 nan 8.250 nan 0.000 0.448 216 C N 0.247 119.403 119.300 -0.240 0.000 2.432 216 C HA -0.118 4.342 4.460 0.000 0.000 0.277 216 C C 2.351 177.123 174.990 -0.364 0.000 1.249 216 C CA 1.725 60.603 59.018 -0.234 0.000 1.725 216 C CB -1.037 26.484 27.740 -0.365 0.000 2.028 216 C HN 0.550 nan 8.230 nan 0.000 0.477 217 T N 0.104 114.480 114.554 -0.297 0.000 2.720 217 T HA -0.212 4.138 4.350 0.000 0.000 0.268 217 T C 1.756 176.325 174.700 -0.220 0.000 1.037 217 T CA 1.864 63.822 62.100 -0.236 0.000 1.144 217 T CB -0.501 68.362 68.868 -0.009 0.000 0.864 217 T HN 0.743 nan 8.240 nan 0.000 0.444 218 E N -0.201 119.879 120.200 -0.200 0.000 2.097 218 E HA -0.201 4.149 4.350 0.000 0.000 0.196 218 E C 1.888 178.443 176.600 -0.075 0.000 1.000 218 E CA 1.313 57.642 56.400 -0.119 0.000 0.804 218 E CB -0.149 29.389 29.700 -0.271 0.000 0.740 218 E HN 0.556 nan 8.360 nan 0.000 0.454 219 Y N 0.483 120.710 120.300 -0.122 0.000 2.200 219 Y HA -0.174 4.377 4.550 0.001 0.000 0.290 219 Y C 2.344 178.125 175.900 -0.199 0.000 1.137 219 Y CA 0.480 58.495 58.100 -0.143 0.000 1.163 219 Y CB -0.379 37.977 38.460 -0.174 0.000 0.988 219 Y HN 0.142 nan 8.280 nan 0.000 0.518 220 I N 0.305 120.755 120.570 -0.200 0.000 2.208 220 I HA -0.320 3.850 4.170 0.000 0.000 0.245 220 I C 1.739 177.736 176.117 -0.201 0.000 1.097 220 I CA 1.481 62.580 61.300 -0.335 0.000 1.363 220 I CB -1.023 36.498 38.000 -0.799 0.000 1.051 220 I HN 0.322 nan 8.210 nan 0.000 0.413 221 N N -0.521 118.048 118.700 -0.218 0.000 2.333 221 N HA -0.072 4.668 4.740 0.000 0.000 0.178 221 N C 1.574 176.801 175.510 -0.473 0.000 1.018 221 N CA 0.971 53.815 53.050 -0.343 0.000 0.882 221 N CB 0.046 38.266 38.487 -0.446 0.000 0.984 221 N HN 0.518 nan 8.380 nan 0.000 0.434 222 H N -1.135 117.936 119.070 0.001 0.000 3.241 222 H HA 0.314 4.870 4.556 0.000 0.000 0.260 222 H C 0.994 176.348 175.328 0.043 0.000 1.084 222 H CA 0.607 56.668 56.048 0.021 0.000 1.203 222 H CB 1.572 31.338 29.762 0.006 0.000 1.524 222 H HN 0.158 nan 8.280 nan 0.000 0.521 223 G N 1.298 110.184 108.800 0.145 0.000 2.710 223 G HA2 -0.202 3.758 3.960 0.000 0.000 0.668 223 G HA3 -0.202 3.758 3.960 0.000 0.000 0.668 223 G C -0.416 174.567 174.900 0.138 0.000 1.320 223 G CA -0.391 44.764 45.100 0.093 0.000 0.860 223 G HN 0.120 nan 8.290 nan 0.000 0.538 224 L N 0.000 121.185 121.223 -0.064 0.000 2.949 224 L HA 0.000 4.340 4.340 0.000 0.000 0.249 224 L CA 0.000 54.694 54.840 -0.243 0.000 0.813 224 L CB 0.000 41.797 42.059 -0.436 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502