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 2omk_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMINEHYIP QAIILANGEY PAHELPLRLL AEAQFVVCCX XAANEYISRG DATA SEQUENCE HTPDVIIGDG DSLLPEYKKR FSSIILQXXX XETNDQTKAV HYLQSKGIRK DATA SEQUENCE IAIVGATGKR EDHTLGNISL LVEYMRSGME VRTVTDYGTF IPVSDTQSFA DATA SEQUENCE SYPGQQVSII NFGAKGLKAE GLFYPLSDFT NWWQGTLNEA IADEFTIHCT DATA SEQUENCE GEYLVFLAY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.458 175.510 -0.086 0.000 1.280 -1 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 -1 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 0 A N 1.936 124.705 122.820 -0.084 0.000 2.371 0 A HA 0.378 4.703 4.320 0.008 0.000 0.257 0 A C 0.761 178.262 177.584 -0.138 0.000 1.089 0 A CA -0.252 51.733 52.037 -0.086 0.000 0.794 0 A CB 0.389 19.354 19.000 -0.057 0.000 1.029 0 A HN 0.724 nan 8.150 nan 0.000 0.488 1 M N 2.365 121.884 119.600 -0.136 0.000 2.252 1 M HA 0.141 4.625 4.480 0.008 0.000 0.348 1 M C -0.679 175.503 176.300 -0.198 0.000 1.334 1 M CA 0.429 55.612 55.300 -0.194 0.000 1.071 1 M CB -0.216 32.304 32.600 -0.133 0.000 1.763 1 M HN 0.566 nan 8.290 nan 0.000 0.452 2 I N 6.504 126.872 120.570 -0.336 0.000 2.452 2 I HA 0.042 4.216 4.170 0.008 0.000 0.287 2 I C 0.119 176.175 176.117 -0.101 0.000 1.079 2 I CA -0.064 61.087 61.300 -0.249 0.000 1.387 2 I CB 0.130 37.882 38.000 -0.413 0.000 1.404 2 I HN 0.698 nan 8.210 nan 0.000 0.522 3 N N 5.164 123.860 118.700 -0.007 0.000 2.457 3 N HA 0.165 4.910 4.740 0.008 0.000 0.290 3 N C 0.641 176.212 175.510 0.101 0.000 1.232 3 N CA -0.643 52.440 53.050 0.055 0.000 0.852 3 N CB 1.565 40.098 38.487 0.077 0.000 1.313 3 N HN 0.531 nan 8.380 nan 0.000 0.522 4 E N -0.185 120.090 120.200 0.126 0.000 2.106 4 E HA -0.172 4.182 4.350 0.008 0.000 0.192 4 E C 0.209 176.918 176.600 0.182 0.000 0.984 4 E CA 0.669 57.155 56.400 0.143 0.000 0.806 4 E CB 0.036 29.824 29.700 0.147 0.000 0.750 4 E HN 0.440 nan 8.360 nan 0.000 0.458 5 H N 0.389 119.517 119.070 0.096 0.000 3.460 5 H HA -0.079 4.482 4.556 0.008 0.000 0.238 5 H C -1.376 174.031 175.328 0.133 0.000 1.752 5 H CA -0.007 56.095 56.048 0.090 0.000 1.503 5 H CB -0.770 29.022 29.762 0.050 0.000 1.830 5 H HN 0.129 nan 8.280 nan 0.000 0.614 6 Y N 5.041 125.243 120.300 -0.163 0.000 2.367 6 Y HA 0.219 4.773 4.550 0.007 0.000 0.342 6 Y C -0.819 174.953 175.900 -0.214 0.000 0.979 6 Y CA -1.225 56.787 58.100 -0.146 0.000 1.161 6 Y CB 0.349 38.776 38.460 -0.056 0.000 1.155 6 Y HN 0.357 nan 8.280 nan 0.000 0.503 7 I N 9.559 129.797 120.570 -0.554 0.000 2.405 7 I HA 0.286 4.460 4.170 0.008 0.000 0.280 7 I C -2.468 173.323 176.117 -0.543 0.000 1.027 7 I CA -2.547 58.478 61.300 -0.458 0.000 1.161 7 I CB 0.758 38.558 38.000 -0.333 0.000 1.300 7 I HN 0.472 nan 8.210 nan 0.000 0.463 8 P HA 0.317 nan 4.420 nan 0.000 0.281 8 P C 0.167 177.350 177.300 -0.195 0.000 1.249 8 P CA -0.395 62.465 63.100 -0.400 0.000 0.810 8 P CB 1.415 32.977 31.700 -0.230 0.000 1.008 9 Q N 0.290 120.002 119.800 -0.147 0.000 2.230 9 Q HA 0.154 4.499 4.340 0.008 0.000 0.202 9 Q C 0.535 176.520 176.000 -0.025 0.000 0.963 9 Q CA 0.943 56.694 55.803 -0.088 0.000 0.866 9 Q CB 0.068 28.744 28.738 -0.103 0.000 0.931 9 Q HN 0.601 nan 8.270 nan 0.000 0.452 10 A N 0.195 123.010 122.820 -0.008 0.000 2.572 10 A HA 0.598 4.922 4.320 0.008 0.000 0.295 10 A C -1.413 176.202 177.584 0.052 0.000 1.072 10 A CA -0.714 51.373 52.037 0.083 0.000 0.691 10 A CB 1.507 20.573 19.000 0.110 0.000 1.291 10 A HN 0.053 nan 8.150 nan 0.000 0.404 11 I N 1.610 122.214 120.570 0.056 0.000 2.474 11 I HA 0.422 4.596 4.170 0.008 0.000 0.294 11 I C -0.538 175.563 176.117 -0.027 0.000 1.005 11 I CA -0.425 60.872 61.300 -0.004 0.000 1.113 11 I CB 1.438 39.405 38.000 -0.055 0.000 1.289 11 I HN 0.528 nan 8.210 nan 0.000 0.436 12 I N 6.130 126.676 120.570 -0.041 0.000 2.321 12 I HA 0.208 4.382 4.170 0.008 0.000 0.291 12 I C -0.344 175.704 176.117 -0.114 0.000 0.998 12 I CA -0.784 60.476 61.300 -0.068 0.000 1.227 12 I CB 1.739 39.707 38.000 -0.053 0.000 1.368 12 I HN 0.290 nan 8.210 nan 0.000 0.466 13 L N 8.079 129.197 121.223 -0.175 0.000 2.282 13 L HA 0.600 4.945 4.340 0.008 0.000 0.287 13 L C 0.419 177.220 176.870 -0.116 0.000 1.075 13 L CA 0.132 54.852 54.840 -0.202 0.000 0.839 13 L CB 0.436 42.290 42.059 -0.342 0.000 1.219 13 L HN 0.680 nan 8.230 nan 0.000 0.434 14 A N 3.844 126.621 122.820 -0.073 0.000 2.267 14 A HA 0.280 4.605 4.320 0.008 0.000 0.271 14 A C 0.690 178.276 177.584 0.004 0.000 1.131 14 A CA -0.177 51.843 52.037 -0.029 0.000 0.818 14 A CB 0.147 19.141 19.000 -0.009 0.000 1.118 14 A HN 0.778 nan 8.150 nan 0.000 0.501 15 N N -1.045 117.676 118.700 0.035 0.000 2.279 15 N HA 0.221 4.966 4.740 0.008 0.000 0.226 15 N C 0.607 176.180 175.510 0.104 0.000 1.126 15 N CA 0.593 53.687 53.050 0.073 0.000 0.846 15 N CB -0.128 38.405 38.487 0.077 0.000 1.050 15 N HN 0.714 nan 8.380 nan 0.000 0.502 16 G N -0.432 108.423 108.800 0.091 0.000 2.546 16 G HA2 0.074 4.038 3.960 0.008 0.000 0.239 16 G HA3 0.074 4.038 3.960 0.008 0.000 0.239 16 G C -0.434 174.531 174.900 0.107 0.000 1.476 16 G CA -0.356 44.804 45.100 0.100 0.000 1.064 16 G HN 0.350 nan 8.290 nan 0.000 0.561 17 E N -1.096 119.171 120.200 0.111 0.000 2.344 17 E HA 0.190 4.544 4.350 0.008 0.000 0.270 17 E C -0.717 175.976 176.600 0.155 0.000 1.021 17 E CA -0.368 56.116 56.400 0.139 0.000 0.887 17 E CB 0.260 30.041 29.700 0.135 0.000 0.997 17 E HN 0.293 nan 8.360 nan 0.000 0.429 18 Y N 6.181 126.525 120.300 0.074 0.000 2.712 18 Y HA 0.069 4.623 4.550 0.008 0.000 0.333 18 Y C -1.701 174.247 175.900 0.080 0.000 1.225 18 Y CA -1.329 56.816 58.100 0.075 0.000 1.499 18 Y CB 0.348 38.858 38.460 0.084 0.000 1.288 18 Y HN 0.527 nan 8.280 nan 0.000 0.575 19 P HA 0.034 nan 4.420 nan 0.000 0.266 19 P C -0.827 176.547 177.300 0.123 0.000 1.195 19 P CA 0.507 63.577 63.100 -0.050 0.000 0.768 19 P CB 1.321 32.922 31.700 -0.165 0.000 0.838 20 A N 1.850 124.741 122.820 0.119 0.000 2.138 20 A HA 0.052 4.376 4.320 0.008 0.000 0.203 20 A C 0.991 178.625 177.584 0.082 0.000 1.286 20 A CA 0.257 52.366 52.037 0.119 0.000 0.929 20 A CB -0.543 18.519 19.000 0.104 0.000 0.975 20 A HN 0.685 nan 8.150 nan 0.000 0.480 21 H N 1.359 120.419 119.070 -0.016 0.000 2.707 21 H HA 0.089 4.649 4.556 0.007 0.000 0.359 21 H C 0.868 176.169 175.328 -0.045 0.000 1.113 21 H CA 0.518 56.539 56.048 -0.046 0.000 1.422 21 H CB 1.056 30.797 29.762 -0.035 0.000 1.443 21 H HN 0.421 nan 8.280 nan 0.000 0.591 22 E N 4.460 124.390 120.200 -0.451 0.000 2.085 22 E HA -0.206 4.148 4.350 0.008 0.000 0.194 22 E C 2.097 178.675 176.600 -0.037 0.000 0.994 22 E CA 0.663 56.924 56.400 -0.232 0.000 0.801 22 E CB -0.461 29.049 29.700 -0.318 0.000 0.743 22 E HN 0.512 nan 8.360 nan 0.000 0.453 23 L N 2.543 123.847 121.223 0.136 0.000 1.961 23 L HA -0.091 4.253 4.340 0.008 0.000 0.210 23 L C -0.722 176.203 176.870 0.091 0.000 1.072 23 L CA 2.285 57.189 54.840 0.107 0.000 0.749 23 L CB -1.453 40.635 42.059 0.048 0.000 0.889 23 L HN 0.029 nan 8.230 nan 0.000 0.432 24 P HA -0.181 nan 4.420 nan 0.000 0.218 24 P C 2.218 179.521 177.300 0.005 0.000 1.149 24 P CA 1.633 64.764 63.100 0.052 0.000 0.817 24 P CB -0.070 31.659 31.700 0.048 0.000 0.785 25 L N -0.799 120.438 121.223 0.024 0.000 2.056 25 L HA -0.108 4.237 4.340 0.008 0.000 0.207 25 L C 3.002 179.878 176.870 0.011 0.000 1.078 25 L CA 1.521 56.374 54.840 0.021 0.000 0.749 25 L CB -0.615 41.477 42.059 0.054 0.000 0.901 25 L HN -0.114 nan 8.230 nan 0.000 0.433 26 R N -0.162 120.343 120.500 0.008 0.000 2.081 26 R HA -0.127 4.218 4.340 0.008 0.000 0.235 26 R C 2.313 178.612 176.300 -0.003 0.000 1.131 26 R CA 1.129 57.230 56.100 0.002 0.000 0.960 26 R CB -0.370 29.930 30.300 -0.002 0.000 0.856 26 R HN 0.272 nan 8.270 nan 0.000 0.436 27 L N 0.287 121.510 121.223 0.000 0.000 2.042 27 L HA -0.233 4.112 4.340 0.008 0.000 0.210 27 L C 2.271 179.126 176.870 -0.025 0.000 1.076 27 L CA 0.859 55.695 54.840 -0.006 0.000 0.749 27 L CB -0.340 41.726 42.059 0.012 0.000 0.893 27 L HN 0.202 nan 8.230 nan 0.000 0.432 28 L N -0.327 120.871 121.223 -0.041 0.000 2.056 28 L HA -0.097 4.247 4.340 0.008 0.000 0.207 28 L C 2.626 179.472 176.870 -0.040 0.000 1.078 28 L CA 1.983 56.786 54.840 -0.063 0.000 0.749 28 L CB -0.836 41.171 42.059 -0.087 0.000 0.901 28 L HN 0.149 nan 8.230 nan 0.000 0.433 29 A N -1.382 121.413 122.820 -0.042 0.000 1.930 29 A HA -0.176 4.148 4.320 0.008 0.000 0.217 29 A C 2.074 179.656 177.584 -0.004 0.000 1.175 29 A CA 1.607 53.623 52.037 -0.034 0.000 0.627 29 A CB -0.406 18.594 19.000 -0.001 0.000 0.815 29 A HN 0.530 nan 8.150 nan 0.000 0.443 30 E N -0.423 119.775 120.200 -0.003 0.000 2.465 30 E HA 0.378 4.733 4.350 0.008 0.000 0.195 30 E C 0.281 176.883 176.600 0.003 0.000 1.028 30 E CA -0.157 56.245 56.400 0.003 0.000 0.899 30 E CB 0.230 29.930 29.700 -0.000 0.000 1.032 30 E HN 0.583 nan 8.360 nan 0.000 0.468 31 A N 1.057 123.879 122.820 0.003 0.000 2.511 31 A HA -0.051 4.273 4.320 0.008 0.000 0.242 31 A C 0.979 178.585 177.584 0.036 0.000 1.069 31 A CA 0.169 52.212 52.037 0.011 0.000 0.763 31 A CB 0.418 19.417 19.000 -0.001 0.000 1.001 31 A HN 0.240 nan 8.150 nan 0.000 0.498 32 Q N 0.215 120.050 119.800 0.059 0.000 2.187 32 Q HA 0.139 4.483 4.340 0.008 0.000 0.199 32 Q C -0.718 175.397 176.000 0.191 0.000 0.957 32 Q CA 0.949 56.811 55.803 0.098 0.000 0.857 32 Q CB 0.312 29.099 28.738 0.082 0.000 0.929 32 Q HN 0.695 nan 8.270 nan 0.000 0.453 33 F N 0.069 120.017 119.950 -0.003 0.000 2.605 33 F HA 0.357 4.889 4.527 0.008 0.000 0.320 33 F C -1.600 174.193 175.800 -0.011 0.000 1.159 33 F CA -1.020 56.986 58.000 0.009 0.000 0.999 33 F CB 1.675 40.683 39.000 0.013 0.000 1.258 33 F HN -0.411 nan 8.300 nan 0.000 0.464 34 V N 6.083 125.827 119.914 -0.283 0.000 2.487 34 V HA 0.553 4.677 4.120 0.008 0.000 0.298 34 V C -0.934 175.003 176.094 -0.261 0.000 1.028 34 V CA -0.872 61.303 62.300 -0.208 0.000 0.860 34 V CB 1.708 33.389 31.823 -0.237 0.000 0.991 34 V HN 0.524 nan 8.190 nan 0.000 0.427 35 V N 3.647 123.494 119.914 -0.111 0.000 2.384 35 V HA 0.384 4.508 4.120 0.008 0.000 0.287 35 V C -0.036 175.970 176.094 -0.147 0.000 1.020 35 V CA -0.426 61.821 62.300 -0.089 0.000 0.850 35 V CB 1.508 33.364 31.823 0.054 0.000 0.987 35 V HN 0.976 nan 8.190 nan 0.000 0.436 36 C N 4.524 123.727 119.300 -0.162 0.000 2.341 36 C HA 0.610 5.075 4.460 0.008 0.000 0.338 36 C C 0.868 175.805 174.990 -0.089 0.000 1.257 36 C CA -0.599 58.331 59.018 -0.147 0.000 1.883 36 C CB 0.392 28.051 27.740 -0.135 0.000 2.334 36 C HN 0.984 nan 8.230 nan 0.000 0.524 41 A N 1.236 124.100 122.820 0.074 0.000 1.908 41 A HA -0.186 4.138 4.320 0.008 0.000 0.218 41 A C 1.732 179.360 177.584 0.073 0.000 1.181 41 A CA 2.076 54.146 52.037 0.055 0.000 0.627 41 A CB -0.698 18.303 19.000 0.002 0.000 0.818 41 A HN 0.542 nan 8.150 nan 0.000 0.445 42 N N -0.392 118.387 118.700 0.132 0.000 2.120 42 N HA -0.171 4.573 4.740 0.008 0.000 0.188 42 N C 1.748 177.334 175.510 0.128 0.000 1.024 42 N CA 1.667 54.850 53.050 0.221 0.000 0.852 42 N CB -0.323 38.319 38.487 0.259 0.000 1.003 42 N HN 0.634 nan 8.380 nan 0.000 0.424 43 E N 0.328 120.593 120.200 0.108 0.000 2.072 43 E HA -0.145 4.210 4.350 0.008 0.000 0.191 43 E C 1.805 178.407 176.600 0.002 0.000 0.985 43 E CA 0.807 57.218 56.400 0.019 0.000 0.801 43 E CB -0.387 29.333 29.700 0.033 0.000 0.750 43 E HN 0.340 nan 8.360 nan 0.000 0.452 44 Y N 0.470 120.783 120.300 0.023 0.000 2.145 44 Y HA -0.099 4.455 4.550 0.006 0.000 0.286 44 Y C 1.969 177.843 175.900 -0.044 0.000 1.145 44 Y CA 1.684 59.849 58.100 0.108 0.000 1.148 44 Y CB -0.297 38.221 38.460 0.097 0.000 0.981 44 Y HN 0.070 nan 8.280 nan 0.000 0.507 45 I N -0.476 119.955 120.570 -0.231 0.000 2.315 45 I HA -0.291 3.884 4.170 0.008 0.000 0.248 45 I C 2.577 178.421 176.117 -0.456 0.000 1.117 45 I CA 1.531 62.536 61.300 -0.492 0.000 1.404 45 I CB -0.606 36.914 38.000 -0.801 0.000 1.071 45 I HN 0.269 nan 8.210 nan 0.000 0.419 46 S N 0.983 116.488 115.700 -0.326 0.000 2.442 46 S HA -0.136 4.339 4.470 0.008 0.000 0.236 46 S C 1.883 176.358 174.600 -0.208 0.000 1.007 46 S CA 0.749 58.849 58.200 -0.166 0.000 0.965 46 S CB -0.400 62.789 63.200 -0.018 0.000 0.773 46 S HN 0.430 nan 8.310 nan 0.000 0.504 47 R N 0.753 121.076 120.500 -0.294 0.000 2.356 47 R HA 0.296 4.641 4.340 0.008 0.000 0.234 47 R C 1.227 177.117 176.300 -0.683 0.000 0.929 47 R CA 0.356 56.229 56.100 -0.378 0.000 1.084 47 R CB -0.173 29.968 30.300 -0.264 0.000 1.105 47 R HN 0.581 nan 8.270 nan 0.000 0.515 48 G N 1.179 109.649 108.800 -0.549 0.000 2.137 48 G HA2 -0.235 3.730 3.960 0.008 0.000 0.237 48 G HA3 -0.235 3.730 3.960 0.008 0.000 0.237 48 G C -0.179 174.382 174.900 -0.565 0.000 1.002 48 G CA -0.167 44.644 45.100 -0.482 0.000 0.702 48 G HN 0.383 nan 8.290 nan 0.000 0.515 49 H N -0.377 118.432 119.070 -0.435 0.000 2.615 49 H HA 0.729 5.289 4.556 0.007 0.000 0.346 49 H C -0.203 174.822 175.328 -0.506 0.000 1.200 49 H CA 0.145 55.830 56.048 -0.606 0.000 1.264 49 H CB 1.617 30.561 29.762 -1.364 0.000 1.699 49 H HN 0.116 nan 8.280 nan 0.000 0.567 50 T N 4.099 118.539 114.554 -0.190 0.000 2.906 50 T HA 0.273 4.628 4.350 0.008 0.000 0.302 50 T C -2.438 172.257 174.700 -0.007 0.000 1.002 50 T CA -1.221 60.827 62.100 -0.088 0.000 0.988 50 T CB 1.682 70.605 68.868 0.090 0.000 0.972 50 T HN 0.372 nan 8.240 nan 0.000 0.447 51 P HA 0.402 nan 4.420 nan 0.000 0.276 51 P C -0.067 177.134 177.300 -0.164 0.000 1.244 51 P CA -0.349 62.711 63.100 -0.067 0.000 0.801 51 P CB 1.454 33.069 31.700 -0.141 0.000 1.006 52 D N -0.537 119.677 120.400 -0.309 0.000 2.262 52 D HA 0.091 4.735 4.640 0.008 0.000 0.212 52 D C 0.190 176.323 176.300 -0.278 0.000 0.964 52 D CA 1.002 54.744 54.000 -0.431 0.000 0.875 52 D CB 0.629 40.724 40.800 -1.174 0.000 0.996 52 D HN 0.087 nan 8.370 nan 0.000 0.497 53 V N 1.462 121.218 119.914 -0.264 0.000 2.888 53 V HA 0.384 4.509 4.120 0.008 0.000 0.309 53 V C -0.623 175.375 176.094 -0.159 0.000 1.114 53 V CA -0.719 61.484 62.300 -0.162 0.000 0.940 53 V CB 2.971 34.698 31.823 -0.161 0.000 1.021 53 V HN -0.084 nan 8.190 nan 0.000 0.426 54 I N 4.735 125.228 120.570 -0.128 0.000 2.406 54 I HA 0.504 4.678 4.170 0.008 0.000 0.290 54 I C -0.702 175.354 176.117 -0.103 0.000 0.999 54 I CA -0.414 60.827 61.300 -0.099 0.000 1.124 54 I CB 1.917 39.885 38.000 -0.053 0.000 1.289 54 I HN 0.406 nan 8.210 nan 0.000 0.441 55 I N 5.785 126.298 120.570 -0.096 0.000 2.307 55 I HA 0.671 4.845 4.170 0.008 0.000 0.289 55 I C 0.535 176.628 176.117 -0.041 0.000 1.021 55 I CA 0.043 61.293 61.300 -0.083 0.000 1.224 55 I CB 1.195 39.140 38.000 -0.092 0.000 1.376 55 I HN 0.805 nan 8.210 nan 0.000 0.470 56 G N 4.456 113.240 108.800 -0.026 0.000 2.340 56 G HA2 0.121 4.086 3.960 0.008 0.000 0.299 56 G HA3 0.121 4.086 3.960 0.008 0.000 0.299 56 G C -0.990 173.911 174.900 0.003 0.000 1.291 56 G CA -0.426 44.671 45.100 -0.004 0.000 0.841 56 G HN 0.553 nan 8.290 nan 0.000 0.500 57 D N -1.490 118.918 120.400 0.013 0.000 2.368 57 D HA 0.401 5.045 4.640 0.008 0.000 0.218 57 D C 1.629 177.941 176.300 0.019 0.000 1.112 57 D CA 0.982 54.991 54.000 0.015 0.000 0.834 57 D CB 0.441 41.251 40.800 0.017 0.000 0.953 57 D HN 1.857 nan 8.370 nan 0.000 0.505 58 G N 0.752 109.566 108.800 0.023 0.000 2.336 58 G HA2 -0.322 3.642 3.960 0.008 0.000 0.233 58 G HA3 -0.322 3.642 3.960 0.008 0.000 0.233 58 G C 0.556 175.475 174.900 0.032 0.000 1.053 58 G CA 0.181 45.299 45.100 0.029 0.000 0.625 58 G HN 0.392 nan 8.290 nan 0.000 0.511 59 D N 1.008 121.424 120.400 0.027 0.000 2.370 59 D HA 0.475 5.119 4.640 0.008 0.000 0.230 59 D C 1.958 178.276 176.300 0.031 0.000 1.143 59 D CA 0.770 54.785 54.000 0.026 0.000 0.834 59 D CB 0.424 41.236 40.800 0.021 0.000 0.944 59 D HN 0.363 nan 8.370 nan 0.000 0.504 60 S N -0.289 115.434 115.700 0.038 0.000 2.341 60 S HA 0.099 4.574 4.470 0.008 0.000 0.216 60 S C 1.009 175.647 174.600 0.063 0.000 1.034 60 S CA 0.106 58.333 58.200 0.046 0.000 0.964 60 S CB 0.211 63.436 63.200 0.041 0.000 0.882 60 S HN 0.243 nan 8.310 nan 0.000 0.469 61 L N 2.265 123.537 121.223 0.083 0.000 2.467 61 L HA 0.176 4.521 4.340 0.008 0.000 0.270 61 L C -0.120 176.791 176.870 0.068 0.000 1.205 61 L CA -0.313 54.604 54.840 0.127 0.000 0.828 61 L CB 0.164 42.331 42.059 0.180 0.000 1.101 61 L HN 0.236 nan 8.230 nan 0.000 0.479 62 L N 4.572 125.808 121.223 0.022 0.000 2.499 62 L HA -0.009 4.335 4.340 0.008 0.000 0.273 62 L C -1.218 175.585 176.870 -0.111 0.000 1.195 62 L CA -1.163 53.591 54.840 -0.143 0.000 0.882 62 L CB 0.391 42.173 42.059 -0.461 0.000 1.133 62 L HN 0.459 nan 8.230 nan 0.000 0.483 63 P HA -0.273 nan 4.420 nan 0.000 0.218 63 P C 1.295 178.563 177.300 -0.052 0.000 1.152 63 P CA 1.321 64.395 63.100 -0.043 0.000 0.857 63 P CB 0.171 31.844 31.700 -0.046 0.000 0.787 64 E N -1.686 118.427 120.200 -0.146 0.000 2.160 64 E HA -0.224 4.130 4.350 0.008 0.000 0.195 64 E C 1.246 177.859 176.600 0.022 0.000 0.991 64 E CA 1.147 57.468 56.400 -0.133 0.000 0.810 64 E CB -0.238 29.302 29.700 -0.267 0.000 0.742 64 E HN 0.281 nan 8.360 nan 0.000 0.466 65 Y N 0.082 120.432 120.300 0.083 0.000 2.503 65 Y HA 0.169 4.723 4.550 0.006 0.000 0.278 65 Y C 2.003 178.005 175.900 0.169 0.000 1.111 65 Y CA 0.136 58.337 58.100 0.169 0.000 1.270 65 Y CB -0.171 38.427 38.460 0.229 0.000 1.063 65 Y HN -0.086 nan 8.280 nan 0.000 0.548 66 K N 1.222 121.754 120.400 0.220 0.000 2.103 66 K HA -0.164 4.160 4.320 0.008 0.000 0.207 66 K C 1.504 178.149 176.600 0.076 0.000 1.048 66 K CA 1.497 57.872 56.287 0.146 0.000 0.930 66 K CB -0.129 32.420 32.500 0.082 0.000 0.716 66 K HN 0.350 nan 8.250 nan 0.000 0.444 67 K N 0.171 120.595 120.400 0.041 0.000 2.668 67 K HA 0.008 4.333 4.320 0.008 0.000 0.204 67 K C 0.740 177.292 176.600 -0.080 0.000 1.016 67 K CA 0.614 56.895 56.287 -0.011 0.000 1.131 67 K CB 0.372 32.866 32.500 -0.010 0.000 0.891 67 K HN -0.033 nan 8.250 nan 0.000 0.499 68 R N -0.879 119.534 120.500 -0.145 0.000 2.769 68 R HA 0.252 4.596 4.340 0.008 0.000 0.191 68 R C 0.145 176.076 176.300 -0.615 0.000 0.881 68 R CA 0.173 55.993 56.100 -0.465 0.000 1.133 68 R CB 0.333 30.189 30.300 -0.739 0.000 1.607 68 R HN 0.150 nan 8.270 nan 0.000 0.613 69 F N 0.803 120.779 119.950 0.044 0.000 2.764 69 F HA 0.251 4.782 4.527 0.008 0.000 0.310 69 F C 1.477 177.296 175.800 0.031 0.000 1.124 69 F CA -0.202 57.817 58.000 0.032 0.000 1.252 69 F CB 0.926 39.946 39.000 0.032 0.000 1.010 69 F HN -0.038 nan 8.300 nan 0.000 0.518 70 S N -0.561 115.219 115.700 0.133 0.000 2.423 70 S HA -0.173 4.302 4.470 0.008 0.000 0.231 70 S C 2.132 176.778 174.600 0.076 0.000 1.014 70 S CA 1.305 59.563 58.200 0.096 0.000 0.965 70 S CB -0.618 62.617 63.200 0.058 0.000 0.785 70 S HN 0.376 nan 8.310 nan 0.000 0.495 71 S N 2.667 118.410 115.700 0.071 0.000 2.428 71 S HA 0.063 4.537 4.470 0.008 0.000 0.230 71 S C 1.738 176.380 174.600 0.070 0.000 1.014 71 S CA 0.606 58.842 58.200 0.059 0.000 0.957 71 S CB -0.999 62.229 63.200 0.046 0.000 0.784 71 S HN 0.866 nan 8.310 nan 0.000 0.499 72 I N -1.255 119.372 120.570 0.094 0.000 3.875 72 I HA 0.469 4.643 4.170 0.008 0.000 0.329 72 I C -0.100 176.031 176.117 0.023 0.000 1.295 72 I CA -0.543 60.799 61.300 0.070 0.000 1.129 72 I CB -0.281 37.775 38.000 0.093 0.000 1.008 72 I HN 0.066 nan 8.210 nan 0.000 0.413 73 I N 2.290 122.880 120.570 0.033 0.000 2.474 73 I HA 0.340 4.515 4.170 0.008 0.000 0.287 73 I C -0.531 175.576 176.117 -0.017 0.000 1.048 73 I CA -0.385 60.918 61.300 0.006 0.000 1.383 73 I CB 1.477 39.497 38.000 0.032 0.000 1.412 73 I HN 0.161 nan 8.210 nan 0.000 0.531 74 L N 5.923 127.114 121.223 -0.053 0.000 2.422 74 L HA 0.380 4.725 4.340 0.008 0.000 0.264 74 L C -0.194 176.650 176.870 -0.043 0.000 0.984 74 L CA -0.225 54.581 54.840 -0.058 0.000 0.819 74 L CB 1.954 43.931 42.059 -0.137 0.000 1.330 74 L HN 0.568 nan 8.230 nan 0.000 0.410 81 T N 0.506 115.073 114.554 0.023 0.000 2.644 81 T HA 0.365 4.720 4.350 0.008 0.000 0.288 81 T C -0.575 174.117 174.700 -0.013 0.000 1.332 81 T CA -0.864 61.244 62.100 0.013 0.000 1.077 81 T CB -0.008 68.875 68.868 0.025 0.000 1.799 81 T HN 0.507 nan 8.240 nan 0.000 0.451 82 N N 0.513 119.194 118.700 -0.031 0.000 2.489 82 N HA 0.291 5.036 4.740 0.008 0.000 0.284 82 N C -0.066 175.414 175.510 -0.050 0.000 1.158 82 N CA -0.478 52.538 53.050 -0.057 0.000 0.965 82 N CB 0.506 38.936 38.487 -0.096 0.000 1.195 82 N HN 0.521 nan 8.380 nan 0.000 0.506 83 D N 0.039 120.406 120.400 -0.054 0.000 2.144 83 D HA -0.202 4.442 4.640 0.008 0.000 0.199 83 D C 1.429 177.696 176.300 -0.055 0.000 0.984 83 D CA 1.221 55.194 54.000 -0.046 0.000 0.834 83 D CB -0.058 40.719 40.800 -0.037 0.000 0.955 83 D HN 0.791 nan 8.370 nan 0.000 0.465 84 Q N 0.272 120.043 119.800 -0.049 0.000 2.061 84 Q HA -0.151 4.194 4.340 0.008 0.000 0.204 84 Q C 1.741 177.678 176.000 -0.105 0.000 0.984 84 Q CA 1.766 57.540 55.803 -0.048 0.000 0.846 84 Q CB -0.017 28.727 28.738 0.010 0.000 0.902 84 Q HN 0.136 nan 8.270 nan 0.000 0.421 85 T N 0.956 115.470 114.554 -0.066 0.000 2.777 85 T HA -0.110 4.245 4.350 0.008 0.000 0.266 85 T C 1.603 176.087 174.700 -0.360 0.000 1.040 85 T CA 1.517 63.503 62.100 -0.189 0.000 1.141 85 T CB -0.067 68.756 68.868 -0.075 0.000 0.868 85 T HN 0.322 nan 8.240 nan 0.000 0.444 86 K N 1.173 121.478 120.400 -0.158 0.000 2.057 86 K HA -0.002 4.323 4.320 0.008 0.000 0.207 86 K C 2.649 179.240 176.600 -0.014 0.000 1.049 86 K CA 1.208 57.464 56.287 -0.052 0.000 0.931 86 K CB -0.279 32.214 32.500 -0.010 0.000 0.714 86 K HN 0.277 nan 8.250 nan 0.000 0.440 87 A N 1.085 123.870 122.820 -0.058 0.000 1.902 87 A HA -0.129 4.196 4.320 0.008 0.000 0.217 87 A C 2.403 179.979 177.584 -0.014 0.000 1.181 87 A CA 1.441 53.472 52.037 -0.011 0.000 0.623 87 A CB -0.700 18.271 19.000 -0.048 0.000 0.818 87 A HN 0.068 nan 8.150 nan 0.000 0.443 88 V N -0.246 119.546 119.914 -0.204 0.000 2.295 88 V HA -0.321 3.804 4.120 0.008 0.000 0.246 88 V C 2.316 178.372 176.094 -0.062 0.000 1.049 88 V CA 2.387 64.512 62.300 -0.291 0.000 1.024 88 V CB -1.186 30.146 31.823 -0.818 0.000 0.648 88 V HN 0.746 nan 8.190 nan 0.000 0.447 89 H N -2.139 116.885 119.070 -0.078 0.000 2.387 89 H HA -0.210 4.351 4.556 0.008 0.000 0.299 89 H C 2.215 177.549 175.328 0.009 0.000 1.090 89 H CA 1.830 57.865 56.048 -0.022 0.000 1.332 89 H CB -0.083 29.688 29.762 0.015 0.000 1.386 89 H HN 0.543 nan 8.280 nan 0.000 0.516 90 Y N 1.688 122.030 120.300 0.070 0.000 2.097 90 Y HA -0.250 4.305 4.550 0.008 0.000 0.282 90 Y C 2.184 178.078 175.900 -0.009 0.000 1.152 90 Y CA 1.361 59.479 58.100 0.029 0.000 1.136 90 Y CB -0.543 37.937 38.460 0.033 0.000 0.975 90 Y HN 0.043 nan 8.280 nan 0.000 0.498 91 L N 0.241 121.430 121.223 -0.057 0.000 2.083 91 L HA -0.261 4.083 4.340 0.008 0.000 0.209 91 L C 2.715 179.454 176.870 -0.217 0.000 1.083 91 L CA 1.907 56.628 54.840 -0.197 0.000 0.752 91 L CB -0.666 41.364 42.059 -0.048 0.000 0.899 91 L HN 0.343 nan 8.230 nan 0.000 0.433 92 Q N -0.065 119.663 119.800 -0.120 0.000 2.170 92 Q HA -0.215 4.130 4.340 0.008 0.000 0.203 92 Q C 2.305 178.222 176.000 -0.137 0.000 0.976 92 Q CA 1.875 57.618 55.803 -0.100 0.000 0.858 92 Q CB 0.016 28.735 28.738 -0.032 0.000 0.907 92 Q HN 0.564 nan 8.270 nan 0.000 0.433 93 S N -0.496 115.102 115.700 -0.170 0.000 2.447 93 S HA -0.027 4.448 4.470 0.008 0.000 0.233 93 S C 1.350 175.812 174.600 -0.231 0.000 1.006 93 S CA 0.509 58.602 58.200 -0.177 0.000 0.957 93 S CB 0.080 63.189 63.200 -0.151 0.000 0.773 93 S HN 0.188 nan 8.310 nan 0.000 0.507 94 K N 0.879 121.080 120.400 -0.332 0.000 2.437 94 K HA 0.296 4.620 4.320 0.008 0.000 0.198 94 K C 1.307 177.764 176.600 -0.238 0.000 1.024 94 K CA 0.514 56.606 56.287 -0.325 0.000 1.148 94 K CB -0.226 31.982 32.500 -0.488 0.000 0.860 94 K HN 0.579 nan 8.250 nan 0.000 0.515 95 G N 1.545 110.233 108.800 -0.186 0.000 2.162 95 G HA2 -0.227 3.737 3.960 0.008 0.000 0.260 95 G HA3 -0.227 3.737 3.960 0.008 0.000 0.260 95 G C 0.262 175.078 174.900 -0.141 0.000 0.976 95 G CA -0.227 44.789 45.100 -0.141 0.000 0.655 95 G HN 0.234 nan 8.290 nan 0.000 0.533 96 I N 0.385 120.850 120.570 -0.175 0.000 2.588 96 I HA 0.261 4.435 4.170 0.008 0.000 0.283 96 I C 1.396 177.449 176.117 -0.107 0.000 1.119 96 I CA 0.259 61.466 61.300 -0.155 0.000 1.419 96 I CB 1.037 38.922 38.000 -0.192 0.000 1.394 96 I HN 0.082 nan 8.210 nan 0.000 0.562 97 R N 3.605 124.055 120.500 -0.083 0.000 2.453 97 R HA 0.195 4.540 4.340 0.008 0.000 0.233 97 R C 0.249 176.531 176.300 -0.031 0.000 0.895 97 R CA 0.030 56.099 56.100 -0.053 0.000 1.028 97 R CB 0.692 30.965 30.300 -0.046 0.000 1.255 97 R HN 0.472 nan 8.270 nan 0.000 0.571 98 K N 1.294 121.665 120.400 -0.048 0.000 2.483 98 K HA 0.498 4.822 4.320 0.008 0.000 0.256 98 K C -1.152 175.424 176.600 -0.040 0.000 0.961 98 K CA -0.214 56.051 56.287 -0.037 0.000 0.873 98 K CB 0.921 33.353 32.500 -0.113 0.000 1.107 98 K HN -0.118 nan 8.250 nan 0.000 0.432 99 I N 2.463 123.072 120.570 0.066 0.000 2.769 99 I HA 0.505 4.680 4.170 0.008 0.000 0.298 99 I C -0.868 175.380 176.117 0.218 0.000 1.128 99 I CA -1.054 60.289 61.300 0.072 0.000 1.031 99 I CB 2.293 40.304 38.000 0.018 0.000 1.235 99 I HN 0.636 nan 8.210 nan 0.000 0.423 100 A N 6.168 129.092 122.820 0.173 0.000 2.342 100 A HA 0.855 5.179 4.320 0.008 0.000 0.323 100 A C -0.880 176.749 177.584 0.074 0.000 1.125 100 A CA -0.476 51.676 52.037 0.192 0.000 0.785 100 A CB 0.902 20.044 19.000 0.236 0.000 1.221 100 A HN 0.615 nan 8.150 nan 0.000 0.463 101 I N 2.606 123.212 120.570 0.059 0.000 2.359 101 I HA 0.501 4.676 4.170 0.008 0.000 0.294 101 I C -0.087 176.042 176.117 0.021 0.000 0.987 101 I CA -0.791 60.523 61.300 0.022 0.000 1.225 101 I CB 1.776 39.794 38.000 0.031 0.000 1.366 101 I HN 0.542 nan 8.210 nan 0.000 0.466 102 V N 1.814 121.713 119.914 -0.025 0.000 2.960 102 V HA 0.895 5.020 4.120 0.008 0.000 0.315 102 V C 0.655 176.709 176.094 -0.068 0.000 1.087 102 V CA -0.322 61.952 62.300 -0.042 0.000 0.982 102 V CB 1.279 33.045 31.823 -0.094 0.000 1.039 102 V HN 1.039 nan 8.190 nan 0.000 0.437 103 G N 1.341 110.110 108.800 -0.051 0.000 2.221 103 G HA2 -0.079 3.886 3.960 0.008 0.000 0.265 103 G HA3 -0.079 3.886 3.960 0.008 0.000 0.265 103 G C 0.730 175.641 174.900 0.018 0.000 1.041 103 G CA 0.575 45.654 45.100 -0.035 0.000 0.807 103 G HN 2.089 nan 8.290 nan 0.000 0.502 104 A N -1.065 121.779 122.820 0.040 0.000 2.238 104 A HA 0.578 4.902 4.320 0.008 0.000 0.210 104 A C 1.552 179.174 177.584 0.063 0.000 1.179 104 A CA 1.992 54.055 52.037 0.044 0.000 0.827 104 A CB 0.094 19.115 19.000 0.035 0.000 0.856 104 A HN 1.764 nan 8.150 nan 0.000 0.488 105 T N -6.661 107.946 114.554 0.089 0.000 2.888 105 T HA 0.576 4.930 4.350 0.008 0.000 0.288 105 T C 0.783 175.548 174.700 0.109 0.000 1.063 105 T CA 0.204 62.364 62.100 0.099 0.000 1.010 105 T CB 1.388 70.335 68.868 0.131 0.000 1.214 105 T HN 1.557 nan 8.240 nan 0.000 0.533 106 G N 0.339 109.200 108.800 0.102 0.000 2.176 106 G HA2 -0.175 3.789 3.960 0.008 0.000 0.232 106 G HA3 -0.175 3.789 3.960 0.008 0.000 0.232 106 G C 0.114 175.062 174.900 0.080 0.000 0.986 106 G CA 0.516 45.679 45.100 0.105 0.000 0.643 106 G HN 0.878 nan 8.290 nan 0.000 0.522 107 K N -0.218 120.220 120.400 0.064 0.000 2.367 107 K HA 0.508 4.833 4.320 0.008 0.000 0.260 107 K C 0.992 177.591 176.600 -0.002 0.000 0.980 107 K CA -0.610 55.696 56.287 0.031 0.000 1.412 107 K CB 0.374 32.891 32.500 0.027 0.000 2.934 107 K HN 0.324 nan 8.250 nan 0.000 0.985 108 R N 1.737 122.195 120.500 -0.071 0.000 2.502 108 R HA -0.034 4.310 4.340 0.008 0.000 0.292 108 R C -0.053 176.228 176.300 -0.032 0.000 0.998 108 R CA 0.329 56.365 56.100 -0.105 0.000 1.056 108 R CB 0.097 30.239 30.300 -0.263 0.000 0.939 108 R HN 0.455 nan 8.270 nan 0.000 0.411 109 E N 1.694 121.897 120.200 0.004 0.000 2.204 109 E HA -0.194 4.161 4.350 0.008 0.000 0.194 109 E C 1.168 177.811 176.600 0.071 0.000 0.989 109 E CA 1.715 58.140 56.400 0.041 0.000 0.824 109 E CB -0.031 29.695 29.700 0.043 0.000 0.756 109 E HN 0.834 nan 8.360 nan 0.000 0.477 110 D N -0.409 120.038 120.400 0.079 0.000 2.178 110 D HA -0.201 4.443 4.640 0.008 0.000 0.202 110 D C 1.493 177.904 176.300 0.185 0.000 0.974 110 D CA 1.324 55.398 54.000 0.123 0.000 0.841 110 D CB -0.687 40.186 40.800 0.121 0.000 0.953 110 D HN 0.424 nan 8.370 nan 0.000 0.478 111 H N -0.019 119.060 119.070 0.014 0.000 2.357 111 H HA -0.045 4.518 4.556 0.012 0.000 0.301 111 H C 1.826 177.147 175.328 -0.012 0.000 1.082 111 H CA 1.500 57.550 56.048 0.005 0.000 1.342 111 H CB 0.164 29.934 29.762 0.013 0.000 1.389 111 H HN 0.143 nan 8.280 nan 0.000 0.511 112 T N 1.389 116.017 114.554 0.123 0.000 2.652 112 T HA -0.154 4.200 4.350 0.008 0.000 0.267 112 T C 2.277 176.950 174.700 -0.044 0.000 1.039 112 T CA 1.008 63.126 62.100 0.031 0.000 1.153 112 T CB -0.353 68.534 68.868 0.030 0.000 0.863 112 T HN 0.187 nan 8.240 nan 0.000 0.428 113 L N 0.480 121.690 121.223 -0.021 0.000 2.046 113 L HA -0.045 4.300 4.340 0.008 0.000 0.208 113 L C 3.020 179.839 176.870 -0.086 0.000 1.077 113 L CA 1.457 56.252 54.840 -0.074 0.000 0.747 113 L CB -1.077 40.993 42.059 0.018 0.000 0.896 113 L HN 0.371 nan 8.230 nan 0.000 0.432 114 G N -0.138 108.641 108.800 -0.035 0.000 2.433 114 G HA2 -0.284 3.681 3.960 0.008 0.000 0.216 114 G HA3 -0.284 3.681 3.960 0.008 0.000 0.216 114 G C 1.365 176.205 174.900 -0.100 0.000 1.186 114 G CA 0.827 45.894 45.100 -0.055 0.000 0.779 114 G HN 0.303 nan 8.290 nan 0.000 0.543 115 N N 0.583 119.229 118.700 -0.091 0.000 2.104 115 N HA -0.090 4.654 4.740 0.008 0.000 0.190 115 N C 2.081 177.490 175.510 -0.167 0.000 1.024 115 N CA 0.786 53.781 53.050 -0.093 0.000 0.853 115 N CB -0.205 38.252 38.487 -0.050 0.000 1.008 115 N HN 0.187 nan 8.380 nan 0.000 0.424 116 I N 0.735 121.155 120.570 -0.250 0.000 2.353 116 I HA -0.128 4.047 4.170 0.008 0.000 0.248 116 I C 2.288 178.182 176.117 -0.372 0.000 1.119 116 I CA 0.952 62.000 61.300 -0.421 0.000 1.417 116 I CB -1.475 36.128 38.000 -0.661 0.000 1.078 116 I HN 0.147 nan 8.210 nan 0.000 0.421 117 S N 0.966 116.515 115.700 -0.253 0.000 2.423 117 S HA -0.092 4.383 4.470 0.008 0.000 0.231 117 S C 2.004 176.412 174.600 -0.321 0.000 1.014 117 S CA 0.751 58.850 58.200 -0.169 0.000 0.965 117 S CB -0.815 62.384 63.200 -0.002 0.000 0.785 117 S HN 0.433 nan 8.310 nan 0.000 0.495 118 L N 0.637 121.638 121.223 -0.371 0.000 2.291 118 L HA 0.114 4.459 4.340 0.008 0.000 0.214 118 L C 2.425 178.687 176.870 -1.014 0.000 1.120 118 L CA 0.480 54.951 54.840 -0.615 0.000 0.799 118 L CB -0.532 41.207 42.059 -0.533 0.000 0.925 118 L HN 0.309 nan 8.230 nan 0.000 0.446 119 L N -1.055 119.772 121.223 -0.659 0.000 2.043 119 L HA -0.268 4.077 4.340 0.008 0.000 0.212 119 L C 2.516 179.135 176.870 -0.418 0.000 1.075 119 L CA 1.109 55.688 54.840 -0.436 0.000 0.752 119 L CB -0.570 41.336 42.059 -0.256 0.000 0.891 119 L HN 0.071 nan 8.230 nan 0.000 0.432 120 V N -0.221 119.377 119.914 -0.526 0.000 2.594 120 V HA -0.237 3.888 4.120 0.008 0.000 0.253 120 V C 2.339 178.259 176.094 -0.290 0.000 1.069 120 V CA 1.679 63.709 62.300 -0.451 0.000 1.082 120 V CB -0.334 31.059 31.823 -0.716 0.000 0.680 120 V HN 0.500 nan 8.190 nan 0.000 0.469 121 E N -1.121 118.871 120.200 -0.347 0.000 2.112 121 E HA -0.159 4.196 4.350 0.008 0.000 0.190 121 E C 2.159 178.717 176.600 -0.070 0.000 0.979 121 E CA 1.019 57.293 56.400 -0.210 0.000 0.814 121 E CB -0.185 29.376 29.700 -0.233 0.000 0.762 121 E HN 0.652 nan 8.360 nan 0.000 0.460 122 Y N 1.392 121.664 120.300 -0.046 0.000 2.181 122 Y HA -0.201 4.353 4.550 0.007 0.000 0.288 122 Y C 2.512 178.401 175.900 -0.018 0.000 1.146 122 Y CA 1.246 59.338 58.100 -0.013 0.000 1.164 122 Y CB -0.955 37.486 38.460 -0.031 0.000 0.982 122 Y HN 0.135 nan 8.280 nan 0.000 0.515 123 M N 0.721 120.375 119.600 0.090 0.000 2.175 123 M HA -0.094 4.391 4.480 0.008 0.000 0.264 123 M C 2.026 178.336 176.300 0.016 0.000 1.063 123 M CA 2.034 57.352 55.300 0.032 0.000 1.119 123 M CB -0.659 31.925 32.600 -0.027 0.000 1.377 123 M HN 0.165 nan 8.290 nan 0.000 0.415 124 R N 0.689 121.193 120.500 0.007 0.000 2.189 124 R HA 0.093 4.438 4.340 0.008 0.000 0.218 124 R C 1.454 177.767 176.300 0.021 0.000 1.074 124 R CA 1.533 57.637 56.100 0.006 0.000 0.991 124 R CB -0.797 29.501 30.300 -0.003 0.000 0.883 124 R HN 0.357 nan 8.270 nan 0.000 0.457 125 S N 0.054 115.782 115.700 0.046 0.000 2.481 125 S HA 0.108 4.583 4.470 0.008 0.000 0.231 125 S C 1.375 175.990 174.600 0.026 0.000 0.996 125 S CA 0.831 59.059 58.200 0.045 0.000 0.942 125 S CB 0.346 63.603 63.200 0.095 0.000 0.768 125 S HN 0.778 nan 8.310 nan 0.000 0.520 126 G N 0.438 109.254 108.800 0.027 0.000 2.175 126 G HA2 -0.159 3.806 3.960 0.008 0.000 0.182 126 G HA3 -0.159 3.806 3.960 0.008 0.000 0.182 126 G C -0.039 174.869 174.900 0.014 0.000 1.003 126 G CA -0.432 44.675 45.100 0.011 0.000 0.666 126 G HN 0.237 nan 8.290 nan 0.000 0.506 127 M N 0.924 120.545 119.600 0.036 0.000 2.277 127 M HA 0.438 4.922 4.480 0.008 0.000 0.350 127 M C 0.279 176.605 176.300 0.043 0.000 1.180 127 M CA -0.585 54.735 55.300 0.033 0.000 1.103 127 M CB 1.243 33.866 32.600 0.039 0.000 1.577 127 M HN 0.305 nan 8.290 nan 0.000 0.459 128 E N 2.620 122.847 120.200 0.045 0.000 2.055 128 E HA 0.506 4.860 4.350 0.008 0.000 0.274 128 E C -1.692 174.982 176.600 0.123 0.000 0.949 128 E CA -0.377 56.069 56.400 0.077 0.000 0.775 128 E CB 0.793 30.551 29.700 0.096 0.000 1.097 128 E HN 0.457 nan 8.360 nan 0.000 0.404 129 V N 5.031 125.003 119.914 0.097 0.000 2.789 129 V HA 0.564 4.688 4.120 0.008 0.000 0.311 129 V C -0.227 175.883 176.094 0.027 0.000 1.073 129 V CA -0.878 61.483 62.300 0.102 0.000 0.921 129 V CB 2.038 33.933 31.823 0.120 0.000 1.009 129 V HN 0.672 nan 8.190 nan 0.000 0.426 130 R N 1.342 121.840 120.500 -0.003 0.000 2.744 130 R HA 0.706 5.050 4.340 0.008 0.000 0.279 130 R C -1.142 175.171 176.300 0.022 0.000 0.977 130 R CA -0.719 55.326 56.100 -0.093 0.000 0.906 130 R CB 2.488 32.535 30.300 -0.422 0.000 1.197 130 R HN 0.682 nan 8.270 nan 0.000 0.463 131 T N 1.932 116.535 114.554 0.081 0.000 2.758 131 T HA 0.309 4.664 4.350 0.008 0.000 0.285 131 T C -0.469 174.323 174.700 0.152 0.000 0.981 131 T CA -0.471 61.711 62.100 0.137 0.000 0.965 131 T CB 1.326 70.298 68.868 0.174 0.000 0.927 131 T HN 0.117 nan 8.240 nan 0.000 0.448 132 V N 4.848 124.827 119.914 0.108 0.000 2.370 132 V HA 0.563 4.687 4.120 0.008 0.000 0.283 132 V C 0.830 176.992 176.094 0.112 0.000 1.023 132 V CA -0.655 61.699 62.300 0.089 0.000 0.857 132 V CB 1.358 33.237 31.823 0.094 0.000 0.985 132 V HN 1.090 nan 8.190 nan 0.000 0.443 133 T N -0.005 114.613 114.554 0.106 0.000 2.844 133 T HA 0.349 4.704 4.350 0.008 0.000 0.274 133 T C 0.480 175.227 174.700 0.078 0.000 0.991 133 T CA -0.590 61.593 62.100 0.139 0.000 0.983 133 T CB 1.404 70.431 68.868 0.265 0.000 1.310 133 T HN 0.402 nan 8.240 nan 0.000 0.596 134 D N -0.814 119.607 120.400 0.036 0.000 2.363 134 D HA 0.126 4.771 4.640 0.008 0.000 0.226 134 D C 0.368 176.400 176.300 -0.446 0.000 1.020 134 D CA 0.921 54.815 54.000 -0.177 0.000 0.892 134 D CB -0.107 40.483 40.800 -0.350 0.000 0.900 134 D HN 0.613 nan 8.370 nan 0.000 0.531 135 Y N -1.209 119.076 120.300 -0.025 0.000 2.425 135 Y HA 0.416 4.969 4.550 0.005 0.000 0.261 135 Y C 1.312 176.782 175.900 -0.717 0.000 1.084 135 Y CA -0.171 57.856 58.100 -0.122 0.000 1.248 135 Y CB 1.514 40.024 38.460 0.083 0.000 1.270 135 Y HN -0.082 nan 8.280 nan 0.000 0.524 136 G N -0.620 107.563 108.800 -1.029 0.000 2.325 136 G HA2 0.414 4.378 3.960 0.008 0.000 0.295 136 G HA3 0.414 4.378 3.960 0.008 0.000 0.295 136 G C -1.516 172.775 174.900 -1.014 0.000 1.274 136 G CA -0.739 43.425 45.100 -1.560 0.000 0.857 136 G HN -0.260 nan 8.290 nan 0.000 0.499 137 T N 0.609 114.548 114.554 -1.025 0.000 2.848 137 T HA 0.592 4.947 4.350 0.008 0.000 0.285 137 T C -1.130 173.283 174.700 -0.478 0.000 0.995 137 T CA -0.141 61.670 62.100 -0.482 0.000 0.970 137 T CB 1.276 69.978 68.868 -0.276 0.000 0.976 137 T HN 0.333 nan 8.240 nan 0.000 0.441 138 F N 2.648 122.578 119.950 -0.033 0.000 2.411 138 F HA 0.564 5.095 4.527 0.006 0.000 0.350 138 F C 0.350 176.123 175.800 -0.045 0.000 1.114 138 F CA -0.763 57.265 58.000 0.046 0.000 1.135 138 F CB 0.750 39.803 39.000 0.089 0.000 1.120 138 F HN 0.328 nan 8.300 nan 0.000 0.495 139 I N 6.099 126.758 120.570 0.148 0.000 2.439 139 I HA 0.287 4.461 4.170 0.008 0.000 0.283 139 I C -2.429 173.701 176.117 0.023 0.000 1.023 139 I CA -2.270 59.059 61.300 0.049 0.000 1.100 139 I CB 1.899 39.940 38.000 0.068 0.000 1.238 139 I HN 0.283 nan 8.210 nan 0.000 0.445 140 P HA 0.280 nan 4.420 nan 0.000 0.275 140 P C -0.878 176.306 177.300 -0.193 0.000 1.227 140 P CA -0.145 62.857 63.100 -0.163 0.000 0.781 140 P CB 1.725 33.312 31.700 -0.187 0.000 0.906 141 V N 1.234 120.940 119.914 -0.347 0.000 3.114 141 V HA 0.673 4.797 4.120 0.008 0.000 0.308 141 V C -0.041 175.791 176.094 -0.437 0.000 1.168 141 V CA -0.788 61.242 62.300 -0.450 0.000 1.015 141 V CB 2.007 33.376 31.823 -0.757 0.000 1.050 141 V HN 0.763 nan 8.190 nan 0.000 0.433 142 S N 0.367 115.946 115.700 -0.202 0.000 2.549 142 S HA 0.785 5.259 4.470 0.008 0.000 0.280 142 S C -0.821 173.864 174.600 0.141 0.000 1.109 142 S CA -0.517 57.689 58.200 0.009 0.000 0.905 142 S CB 2.067 65.274 63.200 0.012 0.000 1.081 142 S HN 0.946 nan 8.310 nan 0.000 0.477 143 D N 0.745 121.309 120.400 0.274 0.000 3.395 143 D HA -0.165 4.479 4.640 0.008 0.000 0.238 143 D C -0.316 176.133 176.300 0.249 0.000 1.741 143 D CA 1.325 55.457 54.000 0.219 0.000 1.135 143 D CB -1.428 39.441 40.800 0.114 0.000 0.767 143 D HN 0.778 nan 8.370 nan 0.000 0.934 144 T N 0.740 115.375 114.554 0.135 0.000 2.870 144 T HA 0.383 4.738 4.350 0.008 0.000 0.300 144 T C 0.278 174.989 174.700 0.019 0.000 0.989 144 T CA 0.295 62.436 62.100 0.069 0.000 1.139 144 T CB 0.975 69.875 68.868 0.052 0.000 0.920 144 T HN 0.401 nan 8.240 nan 0.000 0.537 145 Q N 2.288 122.089 119.800 0.002 0.000 2.295 145 Q HA 0.465 4.809 4.340 0.008 0.000 0.268 145 Q C -1.004 174.857 176.000 -0.232 0.000 1.010 145 Q CA -0.637 55.076 55.803 -0.151 0.000 0.856 145 Q CB 1.612 30.239 28.738 -0.185 0.000 1.349 145 Q HN 0.701 nan 8.270 nan 0.000 0.412 146 S N 2.261 117.734 115.700 -0.379 0.000 2.565 146 S HA 0.879 5.353 4.470 0.008 0.000 0.290 146 S C -0.796 173.420 174.600 -0.640 0.000 1.150 146 S CA -0.444 57.560 58.200 -0.327 0.000 1.058 146 S CB 0.721 63.810 63.200 -0.186 0.000 1.032 146 S HN 0.385 nan 8.310 nan 0.000 0.510 147 F N 0.408 120.039 119.950 -0.531 0.000 2.556 147 F HA 0.681 5.212 4.527 0.008 0.000 0.314 147 F C 0.466 175.982 175.800 -0.473 0.000 1.106 147 F CA -0.917 56.712 58.000 -0.617 0.000 0.911 147 F CB 1.864 40.145 39.000 -1.198 0.000 1.190 147 F HN 0.911 nan 8.300 nan 0.000 0.448 148 A N 2.065 124.845 122.820 -0.065 0.000 2.388 148 A HA 0.717 5.042 4.320 0.008 0.000 0.257 148 A C -0.041 177.596 177.584 0.089 0.000 1.095 148 A CA 0.194 52.240 52.037 0.015 0.000 0.791 148 A CB 0.187 19.213 19.000 0.043 0.000 1.029 148 A HN 0.923 nan 8.150 nan 0.000 0.489 149 S N 0.214 116.001 115.700 0.145 0.000 2.688 149 S HA 0.788 5.263 4.470 0.008 0.000 0.275 149 S C -0.952 173.772 174.600 0.207 0.000 1.175 149 S CA -0.537 57.772 58.200 0.181 0.000 0.818 149 S CB 0.857 64.237 63.200 0.300 0.000 1.157 149 S HN 1.526 nan 8.310 nan 0.000 0.482 150 Y N -2.139 118.235 120.300 0.123 0.000 2.499 150 Y HA 0.851 5.406 4.550 0.007 0.000 0.347 150 Y C -3.417 172.529 175.900 0.077 0.000 0.987 150 Y CA -3.126 55.027 58.100 0.087 0.000 1.044 150 Y CB 0.520 39.020 38.460 0.067 0.000 1.245 150 Y HN 0.386 nan 8.280 nan 0.000 0.461 151 P HA 0.165 nan 4.420 nan 0.000 0.261 151 P C 0.782 178.153 177.300 0.118 0.000 1.183 151 P CA 2.254 65.422 63.100 0.114 0.000 0.761 151 P CB 0.691 32.465 31.700 0.123 0.000 0.785 152 G N 1.921 110.711 108.800 -0.016 0.000 2.194 152 G HA2 -0.265 3.700 3.960 0.008 0.000 0.236 152 G HA3 -0.265 3.700 3.960 0.008 0.000 0.236 152 G C 0.261 175.079 174.900 -0.136 0.000 0.987 152 G CA -0.259 44.826 45.100 -0.026 0.000 0.635 152 G HN 0.636 nan 8.290 nan 0.000 0.520 153 Q N 1.042 120.566 119.800 -0.460 0.000 2.289 153 Q HA 0.312 4.657 4.340 0.008 0.000 0.273 153 Q C 0.209 176.018 176.000 -0.318 0.000 1.029 153 Q CA -0.037 55.359 55.803 -0.678 0.000 0.896 153 Q CB 0.319 28.346 28.738 -1.185 0.000 1.182 153 Q HN 0.383 nan 8.270 nan 0.000 0.385 154 Q N 2.385 122.072 119.800 -0.190 0.000 2.313 154 Q HA 0.227 4.572 4.340 0.008 0.000 0.266 154 Q C -1.018 174.891 176.000 -0.151 0.000 0.989 154 Q CA 0.053 55.783 55.803 -0.120 0.000 0.890 154 Q CB 1.413 30.132 28.738 -0.031 0.000 1.200 154 Q HN 0.428 nan 8.270 nan 0.000 0.396 155 V N 1.946 121.764 119.914 -0.159 0.000 2.577 155 V HA 0.336 4.461 4.120 0.008 0.000 0.303 155 V C -0.457 175.579 176.094 -0.096 0.000 1.042 155 V CA -0.621 61.562 62.300 -0.194 0.000 0.872 155 V CB 2.226 33.779 31.823 -0.449 0.000 0.998 155 V HN 0.668 nan 8.190 nan 0.000 0.423 156 S N 5.272 120.968 115.700 -0.007 0.000 2.473 156 S HA 0.738 5.212 4.470 0.008 0.000 0.307 156 S C -0.537 174.093 174.600 0.049 0.000 1.094 156 S CA -0.408 57.803 58.200 0.019 0.000 1.070 156 S CB 1.325 64.559 63.200 0.056 0.000 1.019 156 S HN 0.547 nan 8.310 nan 0.000 0.480 157 I N 3.707 124.288 120.570 0.020 0.000 2.389 157 I HA 0.467 4.642 4.170 0.008 0.000 0.288 157 I C -0.716 175.470 176.117 0.114 0.000 0.999 157 I CA -0.378 61.001 61.300 0.131 0.000 1.129 157 I CB 1.211 39.333 38.000 0.203 0.000 1.288 157 I HN 0.415 nan 8.210 nan 0.000 0.444 158 I N 5.363 126.071 120.570 0.231 0.000 2.389 158 I HA 0.286 4.461 4.170 0.008 0.000 0.288 158 I C -0.265 176.039 176.117 0.312 0.000 0.999 158 I CA -0.690 60.721 61.300 0.185 0.000 1.129 158 I CB 1.657 39.724 38.000 0.112 0.000 1.288 158 I HN 0.527 nan 8.210 nan 0.000 0.444 159 N N 4.968 123.797 118.700 0.216 0.000 2.529 159 N HA 0.278 5.023 4.740 0.008 0.000 0.278 159 N C -0.809 174.729 175.510 0.047 0.000 1.146 159 N CA 0.215 53.411 53.050 0.244 0.000 0.980 159 N CB 0.637 39.237 38.487 0.189 0.000 1.124 159 N HN 0.325 nan 8.380 nan 0.000 0.458 160 F N 0.976 121.012 119.950 0.144 0.000 2.761 160 F HA 0.356 4.887 4.527 0.007 0.000 0.367 160 F C 1.306 177.157 175.800 0.085 0.000 1.386 160 F CA -0.133 57.920 58.000 0.088 0.000 1.177 160 F CB 0.453 39.482 39.000 0.048 0.000 1.092 160 F HN 0.713 nan 8.300 nan 0.000 0.517 161 G N 0.041 108.937 108.800 0.161 0.000 2.179 161 G HA2 -0.088 3.877 3.960 0.008 0.000 0.220 161 G HA3 -0.088 3.877 3.960 0.008 0.000 0.220 161 G C 0.427 175.387 174.900 0.100 0.000 0.990 161 G CA -0.273 44.892 45.100 0.109 0.000 0.646 161 G HN 0.707 nan 8.290 nan 0.000 0.517 162 A N 0.107 123.007 122.820 0.132 0.000 2.445 162 A HA 0.619 4.944 4.320 0.008 0.000 0.242 162 A C 0.517 178.107 177.584 0.009 0.000 1.075 162 A CA 0.703 52.796 52.037 0.095 0.000 0.777 162 A CB 0.374 19.450 19.000 0.127 0.000 1.013 162 A HN 0.436 nan 8.150 nan 0.000 0.493 163 K N 0.108 120.506 120.400 -0.002 0.000 2.318 163 K HA 0.572 4.897 4.320 0.008 0.000 0.249 163 K C 0.497 177.068 176.600 -0.048 0.000 0.942 163 K CA -0.129 56.137 56.287 -0.034 0.000 0.808 163 K CB 1.884 34.375 32.500 -0.015 0.000 1.189 163 K HN 1.534 nan 8.250 nan 0.000 0.428 164 G N 1.745 110.500 108.800 -0.075 0.000 2.176 164 G HA2 -0.255 3.710 3.960 0.008 0.000 0.252 164 G HA3 -0.255 3.710 3.960 0.008 0.000 0.252 164 G C -0.088 174.761 174.900 -0.086 0.000 1.024 164 G CA -0.271 44.787 45.100 -0.070 0.000 0.755 164 G HN 0.454 nan 8.290 nan 0.000 0.507 165 L N 0.224 121.355 121.223 -0.153 0.000 2.559 165 L HA 0.380 4.724 4.340 0.008 0.000 0.274 165 L C 0.965 177.755 176.870 -0.133 0.000 1.205 165 L CA 0.890 55.617 54.840 -0.189 0.000 0.907 165 L CB 0.428 42.293 42.059 -0.323 0.000 1.153 165 L HN 0.573 nan 8.230 nan 0.000 0.490 166 K N 3.029 123.409 120.400 -0.034 0.000 2.551 166 K HA 0.925 5.249 4.320 0.008 0.000 0.269 166 K C -1.609 175.078 176.600 0.146 0.000 0.949 166 K CA -1.000 55.302 56.287 0.024 0.000 0.849 166 K CB 2.097 34.602 32.500 0.009 0.000 1.411 166 K HN 0.416 nan 8.250 nan 0.000 0.432 167 A N 1.431 124.338 122.820 0.146 0.000 2.527 167 A HA 0.709 5.034 4.320 0.008 0.000 0.293 167 A C -1.625 176.073 177.584 0.190 0.000 1.117 167 A CA -0.763 51.397 52.037 0.206 0.000 0.723 167 A CB 1.675 20.767 19.000 0.153 0.000 1.313 167 A HN 0.736 nan 8.150 nan 0.000 0.411 168 E N -0.603 119.732 120.200 0.225 0.000 2.238 168 E HA 0.601 4.955 4.350 0.008 0.000 0.267 168 E C 0.460 177.174 176.600 0.191 0.000 0.887 168 E CA 0.260 56.762 56.400 0.171 0.000 0.769 168 E CB 1.755 31.560 29.700 0.174 0.000 1.187 168 E HN 1.808 nan 8.360 nan 0.000 0.416 169 G N 1.438 110.319 108.800 0.135 0.000 2.157 169 G HA2 -0.229 3.735 3.960 0.008 0.000 0.239 169 G HA3 -0.229 3.735 3.960 0.008 0.000 0.239 169 G C -0.260 174.685 174.900 0.076 0.000 0.982 169 G CA -0.173 45.016 45.100 0.149 0.000 0.650 169 G HN 0.296 nan 8.290 nan 0.000 0.527 170 L N -0.724 120.508 121.223 0.015 0.000 2.334 170 L HA 0.641 4.986 4.340 0.008 0.000 0.273 170 L C 1.465 178.318 176.870 -0.027 0.000 1.013 170 L CA -1.245 53.559 54.840 -0.061 0.000 0.816 170 L CB 1.228 43.220 42.059 -0.112 0.000 1.278 170 L HN 0.004 nan 8.230 nan 0.000 0.431 171 F N 1.557 121.393 119.950 -0.190 0.000 2.134 171 F HA -0.072 4.460 4.527 0.008 0.000 0.299 171 F C 0.340 175.931 175.800 -0.348 0.000 1.097 171 F CA 1.040 58.852 58.000 -0.313 0.000 1.264 171 F CB 0.137 38.844 39.000 -0.488 0.000 1.001 171 F HN 0.211 nan 8.300 nan 0.000 0.479 172 Y N 1.222 121.570 120.300 0.080 0.000 2.387 172 Y HA 0.364 4.919 4.550 0.007 0.000 0.336 172 Y C -1.864 174.044 175.900 0.013 0.000 1.067 172 Y CA -3.005 55.109 58.100 0.024 0.000 1.114 172 Y CB 0.439 38.975 38.460 0.128 0.000 1.208 172 Y HN -0.159 nan 8.280 nan 0.000 0.458 173 P HA 0.157 nan 4.420 nan 0.000 0.274 173 P C -0.857 176.523 177.300 0.133 0.000 1.237 173 P CA -0.088 63.069 63.100 0.096 0.000 0.793 173 P CB 1.288 33.016 31.700 0.047 0.000 0.977 174 L N 0.803 122.061 121.223 0.058 0.000 2.358 174 L HA 0.589 4.934 4.340 0.008 0.000 0.268 174 L C 1.060 177.776 176.870 -0.256 0.000 1.032 174 L CA -0.460 54.361 54.840 -0.031 0.000 0.805 174 L CB 1.406 43.422 42.059 -0.071 0.000 1.253 174 L HN 0.570 nan 8.230 nan 0.000 0.452 175 S N -1.715 113.563 115.700 -0.704 0.000 2.705 175 S HA 0.390 4.865 4.470 0.008 0.000 0.280 175 S C -1.269 172.767 174.600 -0.939 0.000 1.174 175 S CA -1.010 56.827 58.200 -0.605 0.000 0.823 175 S CB 1.737 64.737 63.200 -0.333 0.000 1.162 175 S HN 0.475 nan 8.310 nan 0.000 0.487 176 D N 1.624 121.716 120.400 -0.513 0.000 2.508 176 D HA 0.345 4.990 4.640 0.008 0.000 0.224 176 D C -0.535 175.591 176.300 -0.291 0.000 1.171 176 D CA -0.010 53.760 54.000 -0.383 0.000 1.006 176 D CB -0.934 39.751 40.800 -0.191 0.000 1.073 176 D HN 0.396 nan 8.370 nan 0.000 0.513 177 F N 0.462 120.354 119.950 -0.097 0.000 2.628 177 F HA -0.009 4.523 4.527 0.008 0.000 0.362 177 F C 2.192 177.919 175.800 -0.121 0.000 1.148 177 F CA 0.098 58.013 58.000 -0.140 0.000 1.352 177 F CB 0.520 39.433 39.000 -0.146 0.000 1.081 177 F HN 0.156 nan 8.300 nan 0.000 0.605 178 T N -2.859 111.719 114.554 0.039 0.000 2.966 178 T HA 0.180 4.535 4.350 0.008 0.000 0.254 178 T C -0.003 174.655 174.700 -0.071 0.000 0.961 178 T CA -0.235 61.851 62.100 -0.024 0.000 0.915 178 T CB 0.102 68.944 68.868 -0.043 0.000 1.186 178 T HN 0.422 nan 8.240 nan 0.000 0.505 179 N N -0.591 118.002 118.700 -0.178 0.000 2.262 179 N HA 0.365 5.110 4.740 0.008 0.000 0.295 179 N C -0.142 175.217 175.510 -0.252 0.000 1.161 179 N CA -0.929 51.968 53.050 -0.254 0.000 0.767 179 N CB 1.329 39.660 38.487 -0.260 0.000 1.499 179 N HN 0.002 nan 8.380 nan 0.000 0.476 180 W N 1.417 122.595 121.300 -0.203 0.000 2.363 180 W HA -0.061 4.602 4.660 0.006 0.000 0.296 180 W C 1.969 178.375 176.519 -0.189 0.000 1.212 180 W CA 0.210 57.453 57.345 -0.169 0.000 1.260 180 W CB -1.167 28.253 29.460 -0.066 0.000 1.131 180 W HN 0.725 nan 8.180 nan 0.000 0.530 181 W N 1.347 122.681 121.300 0.056 0.000 2.421 181 W HA -0.126 4.539 4.660 0.007 0.000 0.270 181 W C 1.379 177.807 176.519 -0.151 0.000 1.233 181 W CA 0.996 58.315 57.345 -0.044 0.000 1.226 181 W CB -1.437 27.985 29.460 -0.064 0.000 1.121 181 W HN 0.127 nan 8.180 nan 0.000 0.579 182 Q N 0.884 120.119 119.800 -0.942 0.000 2.084 182 Q HA -0.072 4.272 4.340 0.008 0.000 0.202 182 Q C 2.523 177.938 176.000 -0.974 0.000 0.978 182 Q CA 1.999 57.120 55.803 -1.136 0.000 0.844 182 Q CB -0.617 27.489 28.738 -1.052 0.000 0.898 182 Q HN 0.423 nan 8.270 nan 0.000 0.426 183 G N 0.645 108.707 108.800 -1.231 0.000 3.189 183 G HA2 0.016 3.981 3.960 0.008 0.000 0.225 183 G HA3 0.016 3.981 3.960 0.008 0.000 0.225 183 G C 0.292 174.907 174.900 -0.475 0.000 1.159 183 G CA 0.163 44.450 45.100 -1.355 0.000 0.763 183 G HN 0.314 nan 8.290 nan 0.000 0.549 184 T N -1.661 112.729 114.554 -0.273 0.000 2.904 184 T HA 0.444 4.798 4.350 0.008 0.000 0.290 184 T C 0.828 175.496 174.700 -0.052 0.000 1.018 184 T CA -0.442 61.599 62.100 -0.097 0.000 1.075 184 T CB 1.298 70.154 68.868 -0.020 0.000 0.986 184 T HN 0.550 nan 8.240 nan 0.000 0.523 185 L N -0.939 120.277 121.223 -0.013 0.000 3.730 185 L HA -0.169 4.175 4.340 0.008 0.000 0.410 185 L C 0.605 177.525 176.870 0.083 0.000 1.234 185 L CA -0.125 54.728 54.840 0.022 0.000 0.911 185 L CB -2.190 39.883 42.059 0.024 0.000 1.942 185 L HN 0.778 nan 8.230 nan 0.000 0.860 186 N N 1.483 120.222 118.700 0.065 0.000 2.322 186 N HA 0.404 5.148 4.740 0.008 0.000 0.270 186 N C -0.101 175.404 175.510 -0.010 0.000 1.286 186 N CA 0.130 53.262 53.050 0.136 0.000 0.948 186 N CB 1.051 39.575 38.487 0.062 0.000 1.164 186 N HN 0.413 nan 8.380 nan 0.000 0.551 187 E N -0.810 119.355 120.200 -0.059 0.000 2.321 187 E HA 0.502 4.857 4.350 0.008 0.000 0.281 187 E C -1.577 174.924 176.600 -0.165 0.000 0.910 187 E CA -0.803 55.514 56.400 -0.139 0.000 0.770 187 E CB 1.369 30.976 29.700 -0.154 0.000 1.225 187 E HN 0.626 nan 8.360 nan 0.000 0.417 188 A N 4.005 126.687 122.820 -0.230 0.000 2.440 188 A HA 0.292 4.617 4.320 0.008 0.000 0.251 188 A C 0.903 178.461 177.584 -0.043 0.000 1.089 188 A CA -0.114 51.827 52.037 -0.159 0.000 0.779 188 A CB -0.211 18.725 19.000 -0.106 0.000 1.022 188 A HN 0.678 nan 8.150 nan 0.000 0.492 189 I N -1.269 119.315 120.570 0.025 0.000 4.018 189 I HA 0.576 4.750 4.170 0.008 0.000 0.337 189 I C 0.622 176.784 176.117 0.075 0.000 1.327 189 I CA 0.465 61.802 61.300 0.062 0.000 1.100 189 I CB 0.018 38.070 38.000 0.086 0.000 1.025 189 I HN 0.540 nan 8.210 nan 0.000 0.396 190 A N 0.966 123.842 122.820 0.092 0.000 2.701 190 A HA 0.499 4.824 4.320 0.008 0.000 0.290 190 A C -0.470 177.192 177.584 0.130 0.000 1.267 190 A CA -0.295 51.805 52.037 0.106 0.000 0.709 190 A CB 0.423 19.485 19.000 0.103 0.000 1.352 190 A HN 0.068 nan 8.150 nan 0.000 0.519 191 D N 0.229 120.703 120.400 0.124 0.000 2.349 191 D HA 0.171 4.815 4.640 0.008 0.000 0.215 191 D C 0.050 176.426 176.300 0.127 0.000 1.016 191 D CA 0.905 54.983 54.000 0.129 0.000 0.870 191 D CB 0.664 41.524 40.800 0.101 0.000 0.917 191 D HN 0.530 nan 8.370 nan 0.000 0.524 192 E N -0.040 120.244 120.200 0.141 0.000 2.375 192 E HA 0.348 4.703 4.350 0.008 0.000 0.280 192 E C -1.559 175.170 176.600 0.215 0.000 0.972 192 E CA -0.755 55.712 56.400 0.112 0.000 0.782 192 E CB 1.583 31.314 29.700 0.052 0.000 1.229 192 E HN -0.101 nan 8.360 nan 0.000 0.439 193 F N -0.332 119.692 119.950 0.123 0.000 2.588 193 F HA 0.761 5.293 4.527 0.007 0.000 0.314 193 F C -1.058 174.856 175.800 0.190 0.000 1.069 193 F CA -0.667 57.406 58.000 0.121 0.000 0.931 193 F CB 2.121 41.165 39.000 0.073 0.000 1.260 193 F HN 0.119 nan 8.300 nan 0.000 0.465 194 T N 3.779 118.507 114.554 0.289 0.000 2.848 194 T HA 0.608 4.963 4.350 0.008 0.000 0.285 194 T C -0.658 174.122 174.700 0.134 0.000 0.995 194 T CA -0.405 61.767 62.100 0.121 0.000 0.970 194 T CB 1.451 70.292 68.868 -0.044 0.000 0.976 194 T HN 0.579 nan 8.240 nan 0.000 0.441 195 I N 3.816 124.477 120.570 0.152 0.000 2.354 195 I HA 0.341 4.515 4.170 0.008 0.000 0.292 195 I C 0.075 176.132 176.117 -0.099 0.000 0.989 195 I CA -0.852 60.515 61.300 0.112 0.000 1.188 195 I CB 0.965 39.125 38.000 0.267 0.000 1.342 195 I HN 0.527 nan 8.210 nan 0.000 0.457 196 H N 5.526 124.636 119.070 0.066 0.000 2.457 196 H HA 0.642 5.203 4.556 0.008 0.000 0.335 196 H C -0.337 174.974 175.328 -0.028 0.000 1.115 196 H CA -0.556 55.515 56.048 0.038 0.000 1.219 196 H CB 2.079 31.857 29.762 0.026 0.000 1.471 196 H HN 0.867 nan 8.280 nan 0.000 0.491 197 C N 0.450 119.810 119.300 0.101 0.000 3.233 197 C HA 0.487 4.952 4.460 0.008 0.000 0.358 197 C C -0.675 174.361 174.990 0.077 0.000 1.461 197 C CA -0.855 58.184 59.018 0.035 0.000 1.180 197 C CB 1.254 28.946 27.740 -0.081 0.000 1.604 197 C HN 0.732 nan 8.230 nan 0.000 0.437 198 T N 1.228 115.818 114.554 0.060 0.000 2.809 198 T HA 0.837 5.191 4.350 0.008 0.000 0.284 198 T C 0.239 174.996 174.700 0.096 0.000 0.992 198 T CA 0.923 63.069 62.100 0.077 0.000 0.957 198 T CB 0.831 69.729 68.868 0.051 0.000 0.942 198 T HN 2.531 nan 8.240 nan 0.000 0.439 199 G N 3.044 111.924 108.800 0.133 0.000 2.373 199 G HA2 0.029 3.993 3.960 0.008 0.000 0.634 199 G HA3 0.029 3.993 3.960 0.008 0.000 0.634 199 G C -1.595 173.453 174.900 0.247 0.000 1.267 199 G CA -1.003 44.188 45.100 0.152 0.000 1.008 199 G HN 0.658 nan 8.290 nan 0.000 0.497 200 E N -0.414 119.931 120.200 0.241 0.000 2.214 200 E HA 0.687 5.041 4.350 0.008 0.000 0.274 200 E C -0.557 176.298 176.600 0.426 0.000 0.977 200 E CA -0.576 55.964 56.400 0.233 0.000 0.827 200 E CB 1.755 31.522 29.700 0.113 0.000 1.130 200 E HN 0.794 nan 8.360 nan 0.000 0.394 201 Y N -0.407 119.987 120.300 0.156 0.000 2.725 201 Y HA 0.673 5.228 4.550 0.007 0.000 0.333 201 Y C -1.956 174.045 175.900 0.168 0.000 1.242 201 Y CA -1.537 56.718 58.100 0.259 0.000 1.059 201 Y CB 1.054 39.654 38.460 0.234 0.000 1.306 201 Y HN 0.404 nan 8.280 nan 0.000 0.454 202 L N 1.844 123.279 121.223 0.353 0.000 2.410 202 L HA 0.825 5.169 4.340 0.008 0.000 0.270 202 L C -1.779 175.267 176.870 0.293 0.000 0.983 202 L CA -0.740 54.211 54.840 0.185 0.000 0.822 202 L CB 2.173 44.343 42.059 0.185 0.000 1.285 202 L HN 0.655 nan 8.230 nan 0.000 0.409 203 V N 4.994 125.034 119.914 0.210 0.000 2.459 203 V HA 0.434 4.558 4.120 0.008 0.000 0.295 203 V C -0.768 175.402 176.094 0.127 0.000 1.029 203 V CA -0.442 61.947 62.300 0.149 0.000 0.874 203 V CB 1.463 33.269 31.823 -0.028 0.000 0.985 203 V HN 0.643 nan 8.190 nan 0.000 0.438 204 F N 6.010 125.891 119.950 -0.116 0.000 2.388 204 F HA 0.643 5.174 4.527 0.008 0.000 0.358 204 F C -0.498 175.131 175.800 -0.284 0.000 1.122 204 F CA -0.615 57.157 58.000 -0.380 0.000 1.056 204 F CB 0.966 39.598 39.000 -0.614 0.000 1.155 204 F HN 0.318 nan 8.300 nan 0.000 0.461 205 L N 7.079 127.832 121.223 -0.783 0.000 2.262 205 L HA 0.559 4.904 4.340 0.008 0.000 0.288 205 L C 0.307 176.628 176.870 -0.915 0.000 1.035 205 L CA -0.806 53.685 54.840 -0.583 0.000 0.820 205 L CB 1.062 42.943 42.059 -0.298 0.000 1.204 205 L HN 0.773 nan 8.230 nan 0.000 0.424 206 A N 3.979 126.437 122.820 -0.603 0.000 2.425 206 A HA 0.314 4.639 4.320 0.008 0.000 0.249 206 A C -0.130 177.331 177.584 -0.204 0.000 1.084 206 A CA -0.111 51.677 52.037 -0.416 0.000 0.781 206 A CB 0.040 19.021 19.000 -0.032 0.000 1.019 206 A HN 0.607 nan 8.150 nan 0.000 0.490 207 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 207 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 207 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 207 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 207 Y HN 0.000 nan 8.280 nan 0.000 0.758