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 1xuf_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 5.684 125.601 119.914 0.005 0.000 2.465 17 V HA 0.271 nan 4.120 nan 0.000 0.279 17 V C 0.219 176.327 176.094 0.023 0.000 1.045 17 V CA -1.395 60.907 62.300 0.003 0.000 0.938 17 V CB 0.198 32.027 31.823 0.010 0.000 0.986 17 V HN 0.991 9.092 8.190 0.029 0.106 0.467 18 G N 6.847 115.654 108.800 0.012 0.000 2.246 18 G HA2 -0.382 nan 3.960 nan 0.000 0.273 18 G HA3 -0.382 nan 3.960 nan 0.000 0.273 18 G C -0.813 174.114 174.900 0.044 0.000 1.055 18 G CA 0.393 45.502 45.100 0.015 0.000 0.851 18 G HN 0.769 9.059 8.290 0.000 0.000 0.500 19 G N -1.391 107.439 108.800 0.050 0.000 2.702 19 G HA2 0.579 nan 3.960 nan 0.000 0.254 19 G HA3 0.579 nan 3.960 nan 0.000 0.254 19 G C -1.595 173.395 174.900 0.150 0.000 1.380 19 G CA -1.260 43.896 45.100 0.092 0.000 1.042 19 G HN -0.505 7.797 8.290 0.021 0.000 0.557 20 Y N -6.281 114.003 120.300 -0.025 0.000 2.605 20 Y HA 0.398 nan 4.550 nan 0.000 0.343 20 Y C -1.333 174.546 175.900 -0.036 0.000 1.036 20 Y CA -3.080 55.005 58.100 -0.026 0.000 1.065 20 Y CB 0.851 39.299 38.460 -0.020 0.000 1.288 20 Y HN 0.148 8.296 8.280 -0.220 0.000 0.481 21 T N 3.478 118.006 114.554 -0.043 0.000 2.817 21 T HA -0.170 nan 4.350 nan 0.000 0.295 21 T C 0.419 175.017 174.700 -0.170 0.000 0.958 21 T CA 1.703 63.735 62.100 -0.114 0.000 1.157 21 T CB -0.679 68.183 68.868 -0.011 0.000 0.898 21 T HN 0.169 8.462 8.240 0.090 0.000 0.536 22 c N 5.042 123.469 118.600 -0.288 0.000 2.413 22 c HA -0.135 nan 4.570 nan 0.000 0.276 22 c C 0.743 174.801 174.090 -0.054 0.000 1.248 22 c CA 0.518 56.706 56.329 -0.236 0.000 1.742 22 c CB -0.677 41.680 42.510 -0.254 0.000 2.017 22 c HN 0.628 8.670 8.230 -0.313 0.000 0.481 23 G N -1.971 106.801 108.800 -0.047 0.000 3.067 23 G HA2 -0.269 nan 3.960 nan 0.000 0.686 23 G HA3 -0.269 nan 3.960 nan 0.000 0.686 23 G C -1.536 173.354 174.900 -0.017 0.000 1.119 23 G CA -0.815 44.282 45.100 -0.006 0.000 0.790 23 G HN -0.364 7.856 8.290 -0.071 0.028 0.605 24 A N 3.700 126.522 122.820 0.004 0.000 2.572 24 A HA -0.276 nan 4.320 nan 0.000 0.256 24 A C 0.179 177.764 177.584 0.002 0.000 1.041 24 A CA 1.111 53.158 52.037 0.015 0.000 0.790 24 A CB -0.311 18.705 19.000 0.026 0.000 0.947 24 A HN 0.373 8.531 8.150 0.013 0.000 0.518 25 N N -0.244 118.454 118.700 -0.003 0.000 2.708 25 N HA -0.347 nan 4.740 nan 0.000 0.249 25 N C 0.775 176.258 175.510 -0.045 0.000 1.097 25 N CA 1.541 54.578 53.050 -0.022 0.000 0.710 25 N CB -1.200 37.285 38.487 -0.002 0.000 1.032 25 N HN 0.479 8.866 8.380 0.012 0.000 0.551 26 T N -7.808 106.711 114.554 -0.058 0.000 3.088 26 T HA -0.051 nan 4.350 nan 0.000 0.259 26 T C 0.456 175.090 174.700 -0.109 0.000 1.122 26 T CA 1.697 63.766 62.100 -0.052 0.000 1.095 26 T CB 0.640 69.493 68.868 -0.024 0.000 0.930 26 T HN -0.094 8.074 8.240 -0.057 0.038 0.508 27 V N 3.007 122.795 119.914 -0.211 0.000 2.233 27 V HA 0.485 nan 4.120 nan 0.000 0.261 27 V C -1.291 174.437 176.094 -0.610 0.000 1.076 27 V CA -3.642 58.384 62.300 -0.457 0.000 1.001 27 V CB -1.112 30.455 31.823 -0.426 0.000 1.206 27 V HN 0.058 8.095 8.190 -0.178 0.047 0.468 28 P HA -0.083 nan 4.420 nan 0.000 0.228 28 P C 0.089 177.299 177.300 -0.149 0.000 1.151 28 P CA 1.988 64.971 63.100 -0.195 0.000 0.770 28 P CB -0.205 31.466 31.700 -0.047 0.000 0.786 29 Y N -5.719 114.606 120.300 0.041 0.000 2.457 29 Y HA 0.248 nan 4.550 nan 0.000 0.263 29 Y C -0.714 175.223 175.900 0.062 0.000 1.164 29 Y CA -3.362 54.768 58.100 0.050 0.000 1.274 29 Y CB -1.483 37.002 38.460 0.042 0.000 1.097 29 Y HN -0.488 6.957 8.280 -1.271 0.073 0.523 30 Q N 2.358 122.044 119.800 -0.189 0.000 2.313 30 Q HA 0.083 nan 4.340 nan 0.000 0.266 30 Q C -1.414 174.676 176.000 0.150 0.000 0.989 30 Q CA 0.568 56.368 55.803 -0.004 0.000 0.890 30 Q CB 0.575 29.207 28.738 -0.176 0.000 1.200 30 Q HN -0.369 7.571 8.270 -0.447 0.062 0.396 31 V N 1.177 121.220 119.914 0.214 0.000 2.864 31 V HA 0.828 nan 4.120 nan 0.000 0.314 31 V C -2.172 174.100 176.094 0.297 0.000 1.073 31 V CA -3.409 59.021 62.300 0.218 0.000 0.956 31 V CB 3.228 35.127 31.823 0.127 0.000 1.023 31 V HN 0.104 8.418 8.190 0.207 0.000 0.435 32 S N 1.562 117.367 115.700 0.175 0.000 2.451 32 S HA 0.756 nan 4.470 nan 0.000 0.301 32 S C -0.934 173.585 174.600 -0.135 0.000 1.116 32 S CA -2.069 56.163 58.200 0.055 0.000 1.093 32 S CB 1.294 64.318 63.200 -0.294 0.000 1.017 32 S HN 0.253 8.625 8.310 0.104 0.000 0.482 33 L N 5.728 126.725 121.223 -0.376 0.000 2.295 33 L HA 0.685 nan 4.340 nan 0.000 0.285 33 L C -1.813 174.738 176.870 -0.532 0.000 1.035 33 L CA -1.098 53.450 54.840 -0.487 0.000 0.806 33 L CB 1.147 42.731 42.059 -0.792 0.000 1.214 33 L HN 0.690 8.621 8.230 -0.498 0.000 0.426 38 G N 0.776 109.246 108.800 -0.551 0.000 2.278 38 G HA2 -0.254 nan 3.960 nan 0.000 0.210 38 G HA3 -0.254 nan 3.960 nan 0.000 0.210 38 G C -2.039 172.702 174.900 -0.266 0.000 1.000 38 G CA 0.179 45.053 45.100 -0.377 0.000 0.635 38 G HN 0.328 8.733 8.290 -0.418 -0.366 0.495 39 Y N -6.653 113.609 120.300 -0.064 0.000 2.604 39 Y HA 0.241 nan 4.550 nan 0.000 0.331 39 Y C -2.477 173.425 175.900 0.002 0.000 1.158 39 Y CA -3.494 54.578 58.100 -0.047 0.000 1.056 39 Y CB 0.934 39.366 38.460 -0.047 0.000 1.330 39 Y HN -1.238 6.387 8.280 -1.087 0.003 0.457 40 H N 2.711 121.813 119.070 0.052 0.000 3.004 40 H HA -0.230 nan 4.556 nan 0.000 0.316 40 H C -0.474 175.008 175.328 0.257 0.000 1.014 40 H CA 0.481 56.528 56.048 -0.002 0.000 1.454 40 H CB -0.029 29.650 29.762 -0.138 0.000 1.472 40 H HN 0.259 8.629 8.280 0.151 0.000 0.571 41 F N 2.732 122.329 119.950 -0.589 0.000 2.699 41 F HA 0.353 nan 4.527 nan 0.000 0.295 41 F C -1.425 174.213 175.800 -0.269 0.000 1.052 41 F CA -0.491 57.378 58.000 -0.218 0.000 1.239 41 F CB 1.315 40.317 39.000 0.003 0.000 1.018 41 F HN 0.016 7.844 8.300 -0.787 0.000 0.627 42 c N -1.012 116.924 118.600 -1.107 0.000 3.318 42 c HA 0.440 nan 4.570 nan 0.000 0.322 42 c C -1.391 172.521 174.090 -0.296 0.000 1.398 42 c CA -0.518 55.514 56.329 -0.494 0.000 1.339 42 c CB 4.424 46.623 42.510 -0.520 0.000 1.668 42 c HN -0.773 6.444 8.230 -1.689 0.000 0.462 43 G N -1.084 107.732 108.800 0.027 0.000 2.705 43 G HA2 0.810 nan 3.960 nan 0.000 0.299 43 G HA3 0.810 nan 3.960 nan 0.000 0.299 43 G C -2.402 172.524 174.900 0.043 0.000 1.315 43 G CA -1.638 43.558 45.100 0.160 0.000 1.045 43 G HN 0.802 9.110 8.290 0.031 0.000 0.517 44 G N -3.999 104.862 108.800 0.102 0.000 2.495 44 G HA2 0.344 nan 3.960 nan 0.000 0.294 44 G HA3 0.344 nan 3.960 nan 0.000 0.294 44 G C -3.189 171.796 174.900 0.142 0.000 1.397 44 G CA 0.444 45.597 45.100 0.089 0.000 0.790 44 G HN -0.595 7.791 8.290 0.159 0.000 0.486 45 S N -1.700 114.088 115.700 0.146 0.000 2.594 45 S HA 0.697 nan 4.470 nan 0.000 0.296 45 S C -1.738 172.961 174.600 0.166 0.000 1.124 45 S CA -2.165 56.147 58.200 0.188 0.000 1.011 45 S CB 2.278 65.575 63.200 0.160 0.000 1.016 45 S HN 0.471 8.856 8.310 0.124 0.000 0.485 46 L N 8.416 129.753 121.223 0.189 0.000 2.369 46 L HA 0.297 nan 4.340 nan 0.000 0.279 46 L C -0.578 176.379 176.870 0.145 0.000 1.108 46 L CA -0.030 54.906 54.840 0.160 0.000 0.852 46 L CB 0.677 42.828 42.059 0.153 0.000 1.169 46 L HN 0.261 8.633 8.230 0.237 0.000 0.452 47 I N 2.486 123.136 120.570 0.133 0.000 4.035 47 I HA 0.192 nan 4.170 nan 0.000 0.321 47 I C -0.678 175.496 176.117 0.095 0.000 1.289 47 I CA 0.220 61.577 61.300 0.095 0.000 1.236 47 I CB 0.571 38.614 38.000 0.071 0.000 1.076 47 I HN 0.288 8.593 8.210 0.158 0.000 0.418 48 N N -1.255 117.526 118.700 0.135 0.000 3.116 48 N HA 0.098 nan 4.740 nan 0.000 0.244 48 N C -0.304 175.288 175.510 0.138 0.000 1.485 48 N CA -0.851 52.276 53.050 0.129 0.000 0.884 48 N CB 1.219 39.791 38.487 0.141 0.000 1.415 48 N HN -0.834 7.643 8.380 0.163 0.000 0.524 49 S N -3.079 112.687 115.700 0.110 0.000 2.507 49 S HA -0.351 nan 4.470 nan 0.000 0.235 49 S C 0.867 175.502 174.600 0.059 0.000 0.988 49 S CA 2.874 61.120 58.200 0.077 0.000 0.944 49 S CB -0.273 62.960 63.200 0.055 0.000 0.762 49 S HN 0.391 8.762 8.310 0.102 0.000 0.526 50 Q N -0.481 119.371 119.800 0.087 0.000 2.214 50 Q HA 0.222 nan 4.340 nan 0.000 0.229 50 Q C -1.569 174.308 176.000 -0.204 0.000 0.835 50 Q CA 0.157 55.919 55.803 -0.069 0.000 0.953 50 Q CB 2.760 31.417 28.738 -0.135 0.000 1.131 50 Q HN 0.122 8.786 8.270 0.183 -0.284 0.501 51 W N -2.336 118.966 121.300 0.004 0.000 2.785 51 W HA 0.406 nan 4.660 nan 0.000 0.333 51 W C -1.760 174.768 176.519 0.015 0.000 1.062 51 W CA -0.651 56.693 57.345 -0.002 0.000 1.233 51 W CB 3.114 32.560 29.460 -0.024 0.000 1.413 51 W HN -0.263 8.248 8.180 0.290 -0.157 0.489 52 V N 2.613 122.678 119.914 0.251 0.000 2.628 52 V HA 0.722 nan 4.120 nan 0.000 0.306 52 V C -1.703 174.504 176.094 0.188 0.000 1.045 52 V CA -1.578 60.826 62.300 0.173 0.000 0.905 52 V CB 2.924 34.811 31.823 0.107 0.000 0.997 52 V HN 0.907 9.150 8.190 0.262 0.104 0.436 53 V N 5.984 125.988 119.914 0.150 0.000 2.483 53 V HA 0.758 nan 4.120 nan 0.000 0.295 53 V C -1.693 174.468 176.094 0.111 0.000 1.035 53 V CA -1.864 60.518 62.300 0.137 0.000 0.896 53 V CB 1.401 33.298 31.823 0.125 0.000 0.986 53 V HN 0.654 8.928 8.190 0.139 0.000 0.447 54 S N 4.774 120.532 115.700 0.097 0.000 2.998 54 S HA 0.513 nan 4.470 nan 0.000 0.321 54 S C -2.209 172.411 174.600 0.032 0.000 1.171 54 S CA -1.374 56.859 58.200 0.055 0.000 0.882 54 S CB 2.938 66.155 63.200 0.028 0.000 1.301 54 S HN 0.892 9.271 8.310 0.115 0.000 0.629 55 A N -0.377 122.429 122.820 -0.024 0.000 2.312 55 A HA 0.355 nan 4.320 nan 0.000 0.326 55 A C 0.435 177.943 177.584 -0.127 0.000 1.172 55 A CA -1.167 50.834 52.037 -0.059 0.000 0.821 55 A CB 1.219 20.174 19.000 -0.075 0.000 1.166 55 A HN 0.099 8.218 8.150 -0.052 0.000 0.493 56 A N 4.210 126.894 122.820 -0.226 0.000 2.019 56 A HA -0.212 nan 4.320 nan 0.000 0.219 56 A C 1.573 178.944 177.584 -0.354 0.000 1.164 56 A CA 3.012 54.790 52.037 -0.432 0.000 0.644 56 A CB -0.598 17.767 19.000 -1.057 0.000 0.805 56 A HN 0.717 8.744 8.150 -0.213 -0.006 0.449 57 H N -3.905 115.056 119.070 -0.183 0.000 2.559 57 H HA -0.051 nan 4.556 nan 0.000 0.273 57 H C 0.393 175.795 175.328 0.123 0.000 1.000 57 H CA 1.650 57.731 56.048 0.054 0.000 1.195 57 H CB -0.783 29.068 29.762 0.148 0.000 1.368 57 H HN 0.078 8.581 8.280 -0.050 -0.253 0.592 58 c N -0.977 117.519 118.600 -0.172 0.000 2.697 58 c HA 0.050 nan 4.570 nan 0.000 0.267 58 c C -0.519 173.673 174.090 0.170 0.000 1.278 58 c CA 0.454 56.792 56.329 0.015 0.000 1.708 58 c CB -1.534 40.955 42.510 -0.036 0.000 1.860 58 c HN -0.409 7.519 8.230 -0.208 0.177 0.589 59 Y N 2.847 123.159 120.300 0.020 0.000 2.610 59 Y HA -0.247 nan 4.550 nan 0.000 0.332 59 Y C -1.616 174.281 175.900 -0.006 0.000 1.201 59 Y CA 1.416 59.531 58.100 0.025 0.000 1.465 59 Y CB 0.610 39.064 38.460 -0.009 0.000 1.283 59 Y HN -0.478 7.764 8.280 0.197 0.157 0.563 60 K N 5.887 125.667 120.400 -1.035 0.000 2.578 60 K HA 0.169 nan 4.320 nan 0.000 0.287 60 K C -1.570 174.507 176.600 -0.872 0.000 1.010 60 K CA -1.345 54.359 56.287 -0.971 0.000 0.889 60 K CB 2.399 34.517 32.500 -0.637 0.000 1.514 60 K HN -0.040 7.738 8.250 -0.787 0.000 0.424 61 S N -0.503 114.884 115.700 -0.522 0.000 2.632 61 S HA 0.032 nan 4.470 nan 0.000 0.271 61 S C 0.933 175.394 174.600 -0.232 0.000 1.260 61 S CA 1.299 59.334 58.200 -0.275 0.000 1.010 61 S CB 0.270 63.391 63.200 -0.132 0.000 0.965 61 S HN 0.321 8.379 8.310 -0.420 0.000 0.534 62 G N 0.840 109.549 108.800 -0.152 0.000 2.291 62 G HA2 -0.396 nan 3.960 nan 0.000 0.271 62 G HA3 -0.396 nan 3.960 nan 0.000 0.271 62 G C -1.504 173.303 174.900 -0.155 0.000 1.099 62 G CA -0.025 44.990 45.100 -0.141 0.000 0.919 62 G HN 0.309 8.533 8.290 -0.110 0.000 0.496 63 I N -0.266 120.243 120.570 -0.102 0.000 2.331 63 I HA 0.122 nan 4.170 nan 0.000 0.292 63 I C -1.676 174.422 176.117 -0.032 0.000 0.998 63 I CA -0.553 60.731 61.300 -0.027 0.000 1.267 63 I CB 0.281 38.317 38.000 0.060 0.000 1.386 63 I HN -0.486 7.674 8.210 -0.084 0.000 0.476 64 Q N 7.298 127.074 119.800 -0.041 0.000 3.018 64 Q HA 0.807 nan 4.340 nan 0.000 0.209 64 Q C -1.680 174.292 176.000 -0.047 0.000 1.036 64 Q CA -1.733 54.038 55.803 -0.053 0.000 0.886 64 Q CB 3.858 32.536 28.738 -0.100 0.000 2.058 64 Q HN 0.654 8.905 8.270 -0.032 0.000 0.452 65 R N -3.312 117.206 120.500 0.030 0.000 2.725 65 R HA 0.488 nan 4.340 nan 0.000 0.276 65 R C -1.403 174.984 176.300 0.146 0.000 1.189 65 R CA -0.086 56.103 56.100 0.147 0.000 1.083 65 R CB 2.464 32.740 30.300 -0.040 0.000 1.262 65 R HN 0.383 8.638 8.270 -0.025 0.000 0.415 70 E N -0.649 119.646 120.200 0.158 0.000 2.349 70 E HA 0.091 nan 4.350 nan 0.000 0.265 70 E C -1.382 175.379 176.600 0.268 0.000 1.064 70 E CA 0.331 56.843 56.400 0.186 0.000 0.886 70 E CB 1.380 31.146 29.700 0.111 0.000 1.036 70 E HN -0.608 7.819 8.360 0.180 0.042 0.413 71 D N 0.983 121.525 120.400 0.237 0.000 2.880 71 D HA 0.051 nan 4.640 nan 0.000 0.168 71 D C -1.119 175.356 176.300 0.291 0.000 1.452 71 D CA 0.908 55.070 54.000 0.270 0.000 1.553 71 D CB 2.580 43.462 40.800 0.136 0.000 1.386 71 D HN 0.169 8.637 8.370 0.164 0.000 0.208 72 N N 1.448 120.241 118.700 0.155 0.000 2.416 72 N HA 0.065 nan 4.740 nan 0.000 0.265 72 N C 2.194 177.710 175.510 0.010 0.000 1.195 72 N CA 0.206 53.319 53.050 0.106 0.000 0.943 72 N CB 0.219 38.749 38.487 0.071 0.000 1.115 72 N HN -0.582 8.092 8.380 0.120 -0.222 0.481 73 I N 0.988 121.478 120.570 -0.133 0.000 3.334 73 I HA -0.250 nan 4.170 nan 0.000 0.282 73 I C -0.027 176.002 176.117 -0.147 0.000 1.313 73 I CA 1.598 62.730 61.300 -0.280 0.000 1.396 73 I CB -0.895 36.725 38.000 -0.633 0.000 1.054 73 I HN 0.454 8.593 8.210 -0.119 0.000 0.495 74 N N -2.213 116.449 118.700 -0.064 0.000 2.205 74 N HA 0.134 nan 4.740 nan 0.000 0.201 74 N C -0.737 174.773 175.510 0.002 0.000 1.128 74 N CA 0.336 53.368 53.050 -0.030 0.000 0.867 74 N CB 1.920 40.401 38.487 -0.011 0.000 0.996 74 N HN -0.121 8.524 8.380 -0.042 -0.291 0.503 75 V N 0.401 120.325 119.914 0.018 0.000 2.483 75 V HA 0.074 nan 4.120 nan 0.000 0.297 75 V C -1.002 175.124 176.094 0.054 0.000 1.027 75 V CA -0.772 61.549 62.300 0.034 0.000 0.855 75 V CB 2.567 34.410 31.823 0.033 0.000 0.995 75 V HN -0.831 7.473 8.190 0.013 -0.106 0.424 76 V N 6.758 126.713 119.914 0.068 0.000 2.421 76 V HA -0.064 nan 4.120 nan 0.000 0.271 76 V C -0.032 176.083 176.094 0.035 0.000 1.031 76 V CA 0.617 62.962 62.300 0.075 0.000 1.032 76 V CB -0.819 31.047 31.823 0.073 0.000 1.009 76 V HN 0.318 8.543 8.190 0.059 0.000 0.477 77 E N 8.005 128.222 120.200 0.029 0.000 2.511 77 E HA 0.151 nan 4.350 nan 0.000 0.209 77 E C 0.528 177.129 176.600 0.002 0.000 0.986 77 E CA -0.151 56.260 56.400 0.019 0.000 0.974 77 E CB 0.867 30.585 29.700 0.030 0.000 1.030 77 E HN 0.280 9.148 8.360 0.031 -0.489 0.490 78 G N -1.378 107.412 108.800 -0.017 0.000 2.260 78 G HA2 -0.272 nan 3.960 nan 0.000 0.179 78 G HA3 -0.272 nan 3.960 nan 0.000 0.179 78 G C -0.312 174.561 174.900 -0.045 0.000 1.002 78 G CA 0.261 45.341 45.100 -0.033 0.000 0.677 78 G HN 0.052 8.557 8.290 -0.024 -0.230 0.486 79 N N -0.808 117.870 118.700 -0.038 0.000 2.159 79 N HA 0.104 nan 4.740 nan 0.000 0.217 79 N C -1.061 174.417 175.510 -0.053 0.000 1.223 79 N CA -0.232 52.797 53.050 -0.035 0.000 0.896 79 N CB 1.334 39.818 38.487 -0.005 0.000 1.064 79 N HN 0.321 8.688 8.380 -0.022 0.000 0.518 80 E N 0.329 120.467 120.200 -0.102 0.000 2.383 80 E HA 0.045 nan 4.350 nan 0.000 0.264 80 E C -1.562 174.862 176.600 -0.293 0.000 1.050 80 E CA 0.814 57.110 56.400 -0.172 0.000 0.896 80 E CB 0.615 30.129 29.700 -0.309 0.000 0.982 80 E HN -0.240 8.047 8.360 -0.122 0.000 0.424 81 Q N 1.733 121.413 119.800 -0.201 0.000 2.290 81 Q HA 0.233 nan 4.340 nan 0.000 0.269 81 Q C -1.620 174.371 176.000 -0.014 0.000 1.016 81 Q CA -0.981 54.720 55.803 -0.169 0.000 0.754 81 Q CB 2.561 31.267 28.738 -0.054 0.000 1.247 81 Q HN 0.185 8.426 8.270 -0.049 0.000 0.451 82 F N 3.899 123.831 119.950 -0.029 0.000 2.388 82 F HA 0.763 nan 4.527 nan 0.000 0.358 82 F C -0.604 175.174 175.800 -0.038 0.000 1.122 82 F CA -2.464 55.513 58.000 -0.038 0.000 1.056 82 F CB 1.060 40.033 39.000 -0.044 0.000 1.155 82 F HN 0.323 8.509 8.300 -0.189 0.000 0.461 83 I N 5.597 126.245 120.570 0.129 0.000 2.499 83 I HA 0.160 nan 4.170 nan 0.000 0.288 83 I C -1.328 174.800 176.117 0.017 0.000 1.048 83 I CA -1.168 60.160 61.300 0.047 0.000 1.062 83 I CB 3.726 41.736 38.000 0.016 0.000 1.238 83 I HN 0.621 8.910 8.210 0.133 0.000 0.426 84 S N 5.760 121.459 115.700 -0.003 0.000 2.593 84 S HA 0.164 nan 4.470 nan 0.000 0.269 84 S C -0.950 173.623 174.600 -0.044 0.000 1.334 84 S CA -0.580 57.606 58.200 -0.024 0.000 1.015 84 S CB 1.018 64.202 63.200 -0.027 0.000 0.912 84 S HN 0.336 8.646 8.310 -0.001 0.000 0.541 85 A N 3.177 125.968 122.820 -0.049 0.000 2.304 85 A HA 0.501 nan 4.320 nan 0.000 0.301 85 A C -0.881 176.659 177.584 -0.074 0.000 1.132 85 A CA -1.078 50.917 52.037 -0.070 0.000 0.819 85 A CB 1.157 20.128 19.000 -0.047 0.000 1.094 85 A HN -0.233 7.892 8.150 -0.041 0.000 0.492 86 S N 1.291 116.925 115.700 -0.110 0.000 2.404 86 S HA -0.035 nan 4.470 nan 0.000 0.223 86 S C 0.672 175.230 174.600 -0.069 0.000 1.040 86 S CA 1.285 59.427 58.200 -0.097 0.000 0.957 86 S CB 1.019 64.137 63.200 -0.137 0.000 0.826 86 S HN 0.731 8.841 8.310 -0.155 0.107 0.491 87 K N -0.927 119.424 120.400 -0.082 0.000 2.575 87 K HA 0.210 nan 4.320 nan 0.000 0.279 87 K C -2.639 173.971 176.600 0.016 0.000 0.969 87 K CA -0.506 55.772 56.287 -0.015 0.000 0.868 87 K CB 2.534 35.033 32.500 -0.002 0.000 1.457 87 K HN -0.803 7.364 8.250 -0.140 0.000 0.426 88 S N 0.524 116.283 115.700 0.099 0.000 2.502 88 S HA 0.742 nan 4.470 nan 0.000 0.304 88 S C -1.182 173.519 174.600 0.169 0.000 1.097 88 S CA -0.626 57.675 58.200 0.167 0.000 1.045 88 S CB 1.630 64.991 63.200 0.269 0.000 1.019 88 S HN 0.185 8.560 8.310 0.108 0.000 0.481 89 I N 6.583 127.268 120.570 0.191 0.000 2.410 89 I HA 0.152 nan 4.170 nan 0.000 0.286 89 I C -1.763 174.483 176.117 0.214 0.000 1.009 89 I CA -0.769 60.642 61.300 0.184 0.000 1.111 89 I CB 2.882 41.005 38.000 0.205 0.000 1.262 89 I HN 0.884 9.117 8.210 0.214 0.105 0.443 90 V N 7.262 127.235 119.914 0.098 0.000 2.649 90 V HA 0.051 nan 4.120 nan 0.000 0.292 90 V C -0.244 175.916 176.094 0.110 0.000 1.055 90 V CA -1.141 61.188 62.300 0.049 0.000 1.023 90 V CB 0.174 31.929 31.823 -0.114 0.000 0.992 90 V HN 0.317 8.530 8.190 0.038 0.000 0.480 91 H N 7.699 126.755 119.070 -0.022 0.000 3.115 91 H HA -0.056 nan 4.556 nan 0.000 0.324 91 H C 0.890 176.138 175.328 -0.134 0.000 1.007 91 H CA 0.534 56.380 56.048 -0.336 0.000 1.385 91 H CB 1.362 30.816 29.762 -0.512 0.000 1.351 91 H HN -0.297 8.019 8.280 0.061 0.000 0.592 92 P HA -0.124 nan 4.420 nan 0.000 0.218 92 P C -0.347 176.954 177.300 0.002 0.000 1.148 92 P CA 1.911 64.898 63.100 -0.188 0.000 0.822 92 P CB 0.263 31.848 31.700 -0.191 0.000 0.784 93 S N -2.512 113.315 115.700 0.211 0.000 2.574 93 S HA 0.082 nan 4.470 nan 0.000 0.242 93 S C -0.971 173.746 174.600 0.195 0.000 0.982 93 S CA -0.385 57.936 58.200 0.203 0.000 0.977 93 S CB 0.542 63.850 63.200 0.180 0.000 0.814 93 S HN -0.469 8.070 8.310 0.406 0.015 0.464 94 Y N 4.124 124.481 120.300 0.094 0.000 2.717 94 Y HA -0.324 nan 4.550 nan 0.000 0.330 94 Y C -1.249 174.650 175.900 -0.002 0.000 1.217 94 Y CA 1.469 59.579 58.100 0.016 0.000 1.506 94 Y CB 0.366 38.834 38.460 0.013 0.000 1.268 94 Y HN -0.743 7.671 8.280 0.323 0.059 0.561 95 N N 7.459 125.767 118.700 -0.652 0.000 2.442 95 N HA 0.230 nan 4.740 nan 0.000 0.274 95 N C -0.202 174.680 175.510 -1.046 0.000 1.002 95 N CA -1.050 51.611 53.050 -0.648 0.000 0.910 95 N CB 2.035 40.339 38.487 -0.306 0.000 1.244 95 N HN -0.161 7.910 8.380 -0.514 0.000 0.492 96 S N 5.060 120.210 115.700 -0.917 0.000 2.489 96 S HA -0.009 nan 4.470 nan 0.000 0.228 96 S C 0.801 175.217 174.600 -0.308 0.000 0.995 96 S CA 2.064 59.917 58.200 -0.578 0.000 0.934 96 S CB 0.099 63.204 63.200 -0.158 0.000 0.771 96 S HN 0.493 8.418 8.310 -0.642 0.000 0.522 97 N N 1.660 120.190 118.700 -0.283 0.000 2.251 97 N HA 0.007 nan 4.740 nan 0.000 0.181 97 N C 1.491 176.841 175.510 -0.267 0.000 1.019 97 N CA 1.967 54.884 53.050 -0.221 0.000 0.862 97 N CB 0.363 38.750 38.487 -0.166 0.000 0.992 97 N HN 0.096 8.488 8.380 -0.305 -0.196 0.429 98 T N -5.206 109.188 114.554 -0.267 0.000 3.057 98 T HA 0.099 nan 4.350 nan 0.000 0.254 98 T C 0.548 175.069 174.700 -0.298 0.000 1.094 98 T CA 0.126 62.069 62.100 -0.261 0.000 1.088 98 T CB 1.236 70.006 68.868 -0.164 0.000 0.934 98 T HN -0.270 8.144 8.240 -0.258 -0.329 0.497 99 L N -2.837 118.219 121.223 -0.278 0.000 4.351 99 L HA -0.471 nan 4.340 nan 0.000 0.410 99 L C -1.369 175.527 176.870 0.044 0.000 1.150 99 L CA 0.292 55.055 54.840 -0.128 0.000 0.961 99 L CB -2.625 39.288 42.059 -0.243 0.000 2.130 99 L HN 0.056 8.088 8.230 -0.330 0.000 0.787 100 N N 0.176 118.859 118.700 -0.029 0.000 2.530 100 N HA -0.039 nan 4.740 nan 0.000 0.273 100 N C -0.112 175.446 175.510 0.080 0.000 1.173 100 N CA 0.844 53.919 53.050 0.042 0.000 0.967 100 N CB 1.024 39.508 38.487 -0.005 0.000 1.109 100 N HN -0.749 7.508 8.380 -0.130 0.045 0.453 101 N N -0.116 118.634 118.700 0.084 0.000 2.754 101 N HA -0.469 nan 4.740 nan 0.000 0.248 101 N C -1.272 174.226 175.510 -0.020 0.000 1.093 101 N CA 1.524 54.533 53.050 -0.069 0.000 0.699 101 N CB -1.224 37.124 38.487 -0.231 0.000 1.016 101 N HN 0.627 9.079 8.380 0.120 0.000 0.552 102 D N -0.320 120.140 120.400 0.099 0.000 2.541 102 D HA -0.009 nan 4.640 nan 0.000 0.231 102 D C -1.533 174.713 176.300 -0.090 0.000 1.163 102 D CA -0.059 54.000 54.000 0.098 0.000 1.077 102 D CB -0.577 40.373 40.800 0.250 0.000 1.110 102 D HN -0.187 8.253 8.370 0.118 0.000 0.499 103 I N 1.436 121.887 120.570 -0.198 0.000 2.680 103 I HA 0.380 nan 4.170 nan 0.000 0.291 103 I C -3.172 172.956 176.117 0.018 0.000 1.244 103 I CA -0.960 60.258 61.300 -0.136 0.000 1.042 103 I CB 3.652 41.439 38.000 -0.354 0.000 1.277 103 I HN -0.160 7.878 8.210 -0.214 0.043 0.423 104 M N 7.035 126.707 119.600 0.119 0.000 2.446 104 M HA 0.725 nan 4.480 nan 0.000 0.294 104 M C -2.610 173.833 176.300 0.240 0.000 1.158 104 M CA -1.238 54.187 55.300 0.208 0.000 0.899 104 M CB 4.603 37.265 32.600 0.103 0.000 1.687 104 M HN 0.554 8.808 8.290 0.096 0.093 0.455 105 L N 3.143 124.526 121.223 0.267 0.000 2.334 105 L HA 0.789 nan 4.340 nan 0.000 0.275 105 L C -1.316 175.714 176.870 0.266 0.000 1.036 105 L CA -0.903 54.083 54.840 0.244 0.000 0.807 105 L CB 2.291 44.432 42.059 0.137 0.000 1.231 105 L HN 0.619 9.038 8.230 0.316 0.000 0.438 106 I N 1.094 121.815 120.570 0.251 0.000 2.468 106 I HA 0.327 nan 4.170 nan 0.000 0.285 106 I C -2.040 174.034 176.117 -0.073 0.000 1.039 106 I CA -0.888 60.468 61.300 0.093 0.000 1.074 106 I CB 2.693 40.734 38.000 0.068 0.000 1.228 106 I HN 0.774 9.170 8.210 0.309 0.000 0.436 107 K N 7.398 127.565 120.400 -0.387 0.000 2.201 107 K HA 0.524 nan 4.320 nan 0.000 0.278 107 K C -1.218 175.110 176.600 -0.455 0.000 1.027 107 K CA -1.192 54.552 56.287 -0.905 0.000 0.909 107 K CB 1.886 33.594 32.500 -1.320 0.000 1.062 107 K HN 0.660 8.761 8.250 -0.248 0.000 0.465 108 L N 5.840 126.830 121.223 -0.388 0.000 2.395 108 L HA 0.050 nan 4.340 nan 0.000 0.269 108 L C 0.623 177.378 176.870 -0.193 0.000 1.133 108 L CA 0.086 54.799 54.840 -0.212 0.000 0.812 108 L CB 0.245 42.220 42.059 -0.139 0.000 1.125 108 L HN 0.804 8.631 8.230 -0.490 0.110 0.452 109 K N 2.562 122.889 120.400 -0.121 0.000 2.148 109 K HA -0.276 nan 4.320 nan 0.000 0.204 109 K C -0.320 176.233 176.600 -0.079 0.000 1.050 109 K CA 2.722 58.952 56.287 -0.096 0.000 0.942 109 K CB 0.424 32.886 32.500 -0.064 0.000 0.724 109 K HN 0.633 8.825 8.250 -0.097 0.000 0.446 110 S N -3.367 112.293 115.700 -0.067 0.000 2.599 110 S HA 0.148 nan 4.470 nan 0.000 0.294 110 S C -1.457 173.113 174.600 -0.050 0.000 1.094 110 S CA -1.436 56.734 58.200 -0.050 0.000 0.931 110 S CB 2.760 65.940 63.200 -0.034 0.000 1.093 110 S HN -0.778 7.493 8.310 -0.065 0.000 0.488 111 A N 0.850 123.649 122.820 -0.034 0.000 2.462 111 A HA 0.027 nan 4.320 nan 0.000 0.243 111 A C -0.471 177.107 177.584 -0.011 0.000 1.076 111 A CA 0.012 52.038 52.037 -0.019 0.000 0.773 111 A CB 0.148 19.147 19.000 -0.001 0.000 1.010 111 A HN 0.185 8.318 8.150 -0.029 0.000 0.493 112 A N 2.509 125.329 122.820 0.000 0.000 2.313 112 A HA 0.140 nan 4.320 nan 0.000 0.261 112 A C -1.078 176.511 177.584 0.008 0.000 1.090 112 A CA -0.674 51.367 52.037 0.006 0.000 0.807 112 A CB 0.688 19.700 19.000 0.021 0.000 1.055 112 A HN 0.443 8.488 8.150 0.005 0.107 0.492 113 S N -0.894 114.807 115.700 0.002 0.000 2.429 113 S HA 0.121 nan 4.470 nan 0.000 0.302 113 S C -0.792 173.815 174.600 0.011 0.000 1.115 113 S CA -0.940 57.262 58.200 0.003 0.000 1.095 113 S CB 0.357 63.553 63.200 -0.007 0.000 0.987 113 S HN -0.007 8.664 8.310 -0.004 -0.363 0.474 114 L N 6.635 127.869 121.223 0.019 0.000 2.307 114 L HA 0.378 nan 4.340 nan 0.000 0.282 114 L C -0.944 175.939 176.870 0.021 0.000 1.051 114 L CA -0.507 54.349 54.840 0.027 0.000 0.804 114 L CB 0.930 43.012 42.059 0.037 0.000 1.197 114 L HN 0.265 8.506 8.230 0.018 0.000 0.431 115 N N 4.306 123.019 118.700 0.022 0.000 3.522 115 N HA 0.226 nan 4.740 nan 0.000 0.328 115 N C -0.979 174.544 175.510 0.022 0.000 1.623 115 N CA -0.491 52.569 53.050 0.018 0.000 0.812 115 N CB 1.420 39.913 38.487 0.010 0.000 2.008 115 N HN 0.567 8.963 8.380 0.027 0.000 0.601 116 S N -1.555 114.156 115.700 0.018 0.000 2.414 116 S HA -0.055 nan 4.470 nan 0.000 0.227 116 S C 0.788 175.397 174.600 0.015 0.000 1.022 116 S CA 2.544 60.757 58.200 0.020 0.000 0.958 116 S CB 0.295 63.505 63.200 0.017 0.000 0.797 116 S HN 0.110 8.429 8.310 0.014 0.000 0.493 117 R N -1.211 119.294 120.500 0.009 0.000 2.193 117 R HA -0.054 nan 4.340 nan 0.000 0.213 117 R C -1.310 174.993 176.300 0.003 0.000 1.055 117 R CA 1.194 57.295 56.100 0.002 0.000 0.995 117 R CB 1.005 31.306 30.300 0.003 0.000 0.893 117 R HN -0.249 8.332 8.270 0.009 -0.306 0.459 118 V N -1.868 118.055 119.914 0.016 0.000 2.482 118 V HA 0.299 nan 4.120 nan 0.000 0.295 118 V C -2.340 173.781 176.094 0.046 0.000 1.026 118 V CA -1.561 60.756 62.300 0.028 0.000 0.856 118 V CB 2.129 33.969 31.823 0.027 0.000 1.001 118 V HN -0.880 7.464 8.190 0.017 -0.144 0.424 119 A N 6.811 129.674 122.820 0.072 0.000 2.594 119 A HA 0.671 nan 4.320 nan 0.000 0.291 119 A C -2.773 174.899 177.584 0.146 0.000 1.105 119 A CA -1.107 50.988 52.037 0.097 0.000 0.694 119 A CB 3.219 22.279 19.000 0.100 0.000 1.291 119 A HN 0.157 8.243 8.150 0.076 0.110 0.410 120 S N -1.356 114.421 115.700 0.128 0.000 2.693 120 S HA 0.322 nan 4.470 nan 0.000 0.276 120 S C -0.869 173.806 174.600 0.124 0.000 1.192 120 S CA -0.962 57.319 58.200 0.135 0.000 0.994 120 S CB 1.301 64.557 63.200 0.094 0.000 1.012 120 S HN -0.114 8.256 8.310 0.100 0.000 0.550 121 I N 0.534 121.139 120.570 0.058 0.000 2.493 121 I HA 0.151 nan 4.170 nan 0.000 0.298 121 I C -1.059 175.026 176.117 -0.054 0.000 0.998 121 I CA -1.708 59.545 61.300 -0.079 0.000 1.137 121 I CB 3.044 40.816 38.000 -0.379 0.000 1.310 121 I HN 0.004 8.258 8.210 0.074 0.000 0.445 122 S N 7.349 123.015 115.700 -0.057 0.000 2.576 122 S HA 0.066 nan 4.470 nan 0.000 0.276 122 S C -0.974 173.601 174.600 -0.042 0.000 1.339 122 S CA 0.512 58.691 58.200 -0.036 0.000 1.039 122 S CB 0.684 63.866 63.200 -0.030 0.000 0.902 122 S HN 0.467 8.735 8.310 -0.069 0.000 0.516 123 L N 1.911 123.122 121.223 -0.019 0.000 2.395 123 L HA 0.227 nan 4.340 nan 0.000 0.269 123 L C -1.322 175.544 176.870 -0.006 0.000 1.133 123 L CA -2.700 52.138 54.840 -0.003 0.000 0.812 123 L CB 0.081 42.145 42.059 0.009 0.000 1.125 123 L HN 0.117 8.338 8.230 -0.014 0.000 0.452 124 P HA 0.047 nan 4.420 nan 0.000 0.275 124 P C -0.999 176.298 177.300 -0.004 0.000 1.227 124 P CA -0.310 62.785 63.100 -0.008 0.000 0.781 124 P CB 0.628 32.324 31.700 -0.007 0.000 0.906 128 c N 1.507 120.076 118.600 -0.052 0.000 2.676 128 c HA -0.029 nan 4.570 nan 0.000 0.416 128 c C 0.240 174.263 174.090 -0.110 0.000 1.299 128 c CA -0.402 55.880 56.329 -0.079 0.000 2.048 128 c CB 0.064 42.528 42.510 -0.077 0.000 2.713 128 c HN 0.058 8.260 8.230 -0.046 0.000 0.624 129 A N 2.982 125.699 122.820 -0.172 0.000 2.363 129 A HA 0.251 nan 4.320 nan 0.000 0.270 129 A C -0.621 176.843 177.584 -0.199 0.000 1.121 129 A CA -0.243 51.680 52.037 -0.191 0.000 0.800 129 A CB 0.639 19.488 19.000 -0.251 0.000 1.052 129 A HN 0.182 8.205 8.150 -0.211 0.000 0.493 133 G N 1.205 109.972 108.800 -0.056 0.000 2.308 133 G HA2 -0.307 nan 3.960 nan 0.000 0.221 133 G HA3 -0.307 nan 3.960 nan 0.000 0.221 133 G C -0.103 174.766 174.900 -0.051 0.000 1.032 133 G CA -0.087 44.986 45.100 -0.045 0.000 0.623 133 G HN 0.439 8.695 8.290 -0.056 0.000 0.506 134 T N 4.032 118.543 114.554 -0.070 0.000 2.928 134 T HA -0.152 nan 4.350 nan 0.000 0.305 134 T C -1.321 173.341 174.700 -0.063 0.000 1.035 134 T CA 1.223 63.281 62.100 -0.070 0.000 1.145 134 T CB 0.186 68.995 68.868 -0.098 0.000 0.963 134 T HN -0.496 7.613 8.240 -0.085 0.079 0.545 135 Q N 4.544 124.320 119.800 -0.040 0.000 2.241 135 Q HA 0.622 nan 4.340 nan 0.000 0.254 135 Q C -1.228 174.758 176.000 -0.023 0.000 0.917 135 Q CA -0.524 55.266 55.803 -0.022 0.000 0.919 135 Q CB 2.023 30.763 28.738 0.003 0.000 1.237 135 Q HN 0.157 8.407 8.270 -0.034 0.000 0.434 136 c N 3.588 122.176 118.600 -0.020 0.000 2.848 136 c HA 0.821 nan 4.570 nan 0.000 0.317 136 c C -1.575 172.523 174.090 0.013 0.000 1.260 136 c CA -1.824 54.493 56.329 -0.020 0.000 1.656 136 c CB 3.843 46.321 42.510 -0.052 0.000 2.174 136 c HN 0.583 8.690 8.230 -0.020 0.111 0.479 137 L N 0.870 122.109 121.223 0.026 0.000 2.296 137 L HA 0.848 nan 4.340 nan 0.000 0.286 137 L C -2.332 174.557 176.870 0.033 0.000 1.023 137 L CA -1.184 53.691 54.840 0.059 0.000 0.812 137 L CB 2.300 44.416 42.059 0.096 0.000 1.223 137 L HN 0.573 8.811 8.230 0.014 0.000 0.421 138 I N 7.829 128.410 120.570 0.018 0.000 2.530 138 I HA 0.684 nan 4.170 nan 0.000 0.297 138 I C -1.958 174.144 176.117 -0.026 0.000 1.011 138 I CA -1.167 60.134 61.300 0.001 0.000 1.107 138 I CB 2.828 40.826 38.000 -0.003 0.000 1.285 138 I HN 1.128 9.253 8.210 0.034 0.105 0.436 139 S N 4.634 120.306 115.700 -0.046 0.000 2.556 139 S HA 0.801 nan 4.470 nan 0.000 0.271 139 S C -1.161 173.312 174.600 -0.212 0.000 1.135 139 S CA -2.084 56.015 58.200 -0.168 0.000 0.858 139 S CB 3.609 66.686 63.200 -0.206 0.000 1.114 139 S HN -0.023 8.286 8.310 -0.002 0.000 0.468 140 G N -1.632 106.944 108.800 -0.373 0.000 2.320 140 G HA2 0.336 nan 3.960 nan 0.000 0.296 140 G HA3 0.336 nan 3.960 nan 0.000 0.296 140 G C -2.507 172.092 174.900 -0.501 0.000 1.306 140 G CA 0.656 45.526 45.100 -0.383 0.000 0.836 140 G HN 0.086 8.114 8.290 -0.436 0.000 0.517 141 W N 0.281 121.506 121.300 -0.126 0.000 2.693 141 W HA 0.395 nan 4.660 nan 0.000 0.415 141 W C -0.074 176.421 176.519 -0.039 0.000 0.932 141 W CA -1.379 55.849 57.345 -0.195 0.000 2.200 141 W CB 0.656 29.812 29.460 -0.506 0.000 1.188 141 W HN 0.503 8.771 8.180 0.146 0.000 0.665 142 G N -0.601 108.311 108.800 0.187 0.000 2.588 142 G HA2 -0.119 nan 3.960 nan 0.000 0.278 142 G HA3 -0.119 nan 3.960 nan 0.000 0.278 142 G C -0.861 174.007 174.900 -0.053 0.000 1.307 142 G CA -0.547 44.683 45.100 0.218 0.000 1.016 142 G HN -0.351 8.218 8.290 0.109 -0.214 0.503 143 N N -0.649 117.842 118.700 -0.348 0.000 2.407 143 N HA -0.096 nan 4.740 nan 0.000 0.250 143 N C 1.112 176.453 175.510 -0.282 0.000 1.236 143 N CA 0.707 53.339 53.050 -0.696 0.000 0.879 143 N CB 1.111 39.203 38.487 -0.658 0.000 1.088 143 N HN -0.026 8.274 8.380 -0.132 0.000 0.450 144 T N 0.616 115.021 114.554 -0.249 0.000 3.054 144 T HA 0.129 nan 4.350 nan 0.000 0.255 144 T C -0.101 174.547 174.700 -0.085 0.000 1.035 144 T CA -0.170 61.858 62.100 -0.121 0.000 0.941 144 T CB 1.088 69.907 68.868 -0.082 0.000 1.026 144 T HN 0.590 8.633 8.240 -0.327 0.000 0.533 145 K N 2.101 122.440 120.400 -0.102 0.000 2.156 145 K HA 0.297 nan 4.320 nan 0.000 0.254 145 K C -0.729 175.848 176.600 -0.037 0.000 0.950 145 K CA -0.759 55.496 56.287 -0.054 0.000 0.849 145 K CB 1.076 33.547 32.500 -0.047 0.000 1.100 145 K HN -0.667 7.740 8.250 -0.162 -0.254 0.434 146 S N 1.367 117.059 115.700 -0.013 0.000 2.406 146 S HA -0.062 nan 4.470 nan 0.000 0.224 146 S C -0.002 174.602 174.600 0.008 0.000 1.030 146 S CA 1.578 59.779 58.200 0.002 0.000 0.958 146 S CB 0.664 63.870 63.200 0.010 0.000 0.811 146 S HN 0.357 8.661 8.310 -0.010 0.000 0.489 147 S N -0.421 115.283 115.700 0.005 0.000 2.500 147 S HA 0.202 nan 4.470 nan 0.000 0.301 147 S C -1.167 173.439 174.600 0.009 0.000 1.092 147 S CA -0.191 58.016 58.200 0.011 0.000 1.030 147 S CB 1.774 64.981 63.200 0.012 0.000 1.031 147 S HN -0.513 7.798 8.310 0.001 0.000 0.483 148 G N 0.565 109.375 108.800 0.017 0.000 2.760 148 G HA2 -0.299 nan 3.960 nan 0.000 0.246 148 G HA3 -0.299 nan 3.960 nan 0.000 0.246 148 G C -2.338 172.571 174.900 0.015 0.000 1.359 148 G CA -0.469 44.645 45.100 0.022 0.000 0.861 148 G HN -0.016 8.288 8.290 0.023 0.000 0.541 149 T N -3.843 110.729 114.554 0.030 0.000 2.881 149 T HA 0.420 nan 4.350 nan 0.000 0.290 149 T C -1.602 173.117 174.700 0.032 0.000 1.000 149 T CA -1.633 60.488 62.100 0.035 0.000 0.978 149 T CB 2.715 71.685 68.868 0.170 0.000 0.997 149 T HN -0.343 7.923 8.240 0.042 0.000 0.443 150 S N 2.496 118.149 115.700 -0.079 0.000 2.616 150 S HA 0.238 nan 4.470 nan 0.000 0.276 150 S C -2.487 172.039 174.600 -0.124 0.000 1.159 150 S CA 0.296 58.500 58.200 0.007 0.000 1.000 150 S CB 1.528 64.726 63.200 -0.004 0.000 1.117 150 S HN 0.789 9.318 8.310 -0.295 -0.396 0.464 151 Y N 5.937 126.268 120.300 0.051 0.000 2.331 151 Y HA 0.304 nan 4.550 nan 0.000 0.338 151 Y C -1.540 174.399 175.900 0.065 0.000 0.992 151 Y CA -3.077 55.063 58.100 0.066 0.000 1.121 151 Y CB 0.536 39.043 38.460 0.078 0.000 1.184 151 Y HN 0.030 8.526 8.280 0.359 0.000 0.469 152 P HA 0.097 nan 4.420 nan 0.000 0.276 152 P C -1.558 175.865 177.300 0.204 0.000 1.244 152 P CA -0.374 62.816 63.100 0.150 0.000 0.801 152 P CB 1.462 33.217 31.700 0.091 0.000 1.006 153 D N -0.758 119.737 120.400 0.158 0.000 2.240 153 D HA -0.015 nan 4.640 nan 0.000 0.206 153 D C -1.103 175.337 176.300 0.234 0.000 0.963 153 D CA 1.303 55.389 54.000 0.143 0.000 0.863 153 D CB 0.590 41.439 40.800 0.083 0.000 0.973 153 D HN 0.543 8.987 8.370 0.122 0.000 0.501 154 V N -7.931 112.115 119.914 0.221 0.000 2.713 154 V HA 0.427 nan 4.120 nan 0.000 0.307 154 V C -0.332 175.838 176.094 0.127 0.000 1.052 154 V CA -3.153 59.290 62.300 0.238 0.000 0.967 154 V CB 1.937 33.825 31.823 0.108 0.000 1.019 154 V HN -0.728 7.557 8.190 0.157 0.000 0.459 155 L N 3.817 125.011 121.223 -0.048 0.000 2.499 155 L HA 0.083 nan 4.340 nan 0.000 0.273 155 L C -0.406 176.222 176.870 -0.403 0.000 1.195 155 L CA 1.046 55.522 54.840 -0.606 0.000 0.882 155 L CB 1.200 42.861 42.059 -0.665 0.000 1.133 155 L HN -0.018 8.454 8.230 0.154 -0.150 0.483 156 K N 5.195 125.328 120.400 -0.445 0.000 2.118 156 K HA 0.672 nan 4.320 nan 0.000 0.254 156 K C -1.458 174.894 176.600 -0.414 0.000 0.961 156 K CA -2.231 53.843 56.287 -0.355 0.000 0.876 156 K CB 1.981 34.339 32.500 -0.236 0.000 1.077 156 K HN -0.227 7.683 8.250 -0.566 0.000 0.440 157 c N -0.097 118.175 118.600 -0.546 0.000 2.712 157 c HA 0.863 nan 4.570 nan 0.000 0.308 157 c C -2.063 171.813 174.090 -0.356 0.000 1.201 157 c CA -0.495 55.508 56.329 -0.545 0.000 1.554 157 c CB 3.026 45.028 42.510 -0.846 0.000 2.117 157 c HN 0.644 8.493 8.230 -0.634 0.000 0.480 158 L N 2.036 123.229 121.223 -0.050 0.000 2.438 158 L HA 0.411 nan 4.340 nan 0.000 0.270 158 L C -2.668 174.315 176.870 0.187 0.000 0.972 158 L CA -0.238 54.687 54.840 0.142 0.000 0.831 158 L CB 4.121 46.252 42.059 0.120 0.000 1.273 158 L HN 0.946 9.144 8.230 -0.054 0.000 0.405 159 K N 6.884 127.438 120.400 0.256 0.000 2.172 159 K HA 0.565 nan 4.320 nan 0.000 0.276 159 K C -1.458 175.268 176.600 0.209 0.000 1.013 159 K CA -0.390 56.008 56.287 0.185 0.000 0.913 159 K CB 1.390 33.987 32.500 0.161 0.000 1.055 159 K HN 0.343 8.779 8.250 0.309 0.000 0.461 160 A N 3.333 126.211 122.820 0.095 0.000 2.566 160 A HA 0.506 nan 4.320 nan 0.000 0.297 160 A C -3.317 174.204 177.584 -0.105 0.000 1.059 160 A CA -2.332 49.683 52.037 -0.037 0.000 0.691 160 A CB 2.335 21.294 19.000 -0.068 0.000 1.282 160 A HN 0.545 8.726 8.150 0.053 0.000 0.401 161 P HA 0.552 nan 4.420 nan 0.000 0.282 161 P C -1.289 175.950 177.300 -0.102 0.000 1.249 161 P CA -0.963 62.062 63.100 -0.125 0.000 0.806 161 P CB 0.967 32.597 31.700 -0.118 0.000 0.984 162 I N 1.005 121.536 120.570 -0.066 0.000 2.496 162 I HA 0.059 nan 4.170 nan 0.000 0.285 162 I C -0.223 175.884 176.117 -0.017 0.000 1.080 162 I CA 0.217 61.508 61.300 -0.015 0.000 1.404 162 I CB 0.261 38.172 38.000 -0.150 0.000 1.403 162 I HN 0.001 8.162 8.210 -0.082 0.000 0.539 163 L N 6.639 127.883 121.223 0.035 0.000 2.456 163 L HA 0.411 nan 4.340 nan 0.000 0.257 163 L C -0.185 176.702 176.870 0.028 0.000 1.162 163 L CA -0.597 54.255 54.840 0.020 0.000 0.808 163 L CB 0.129 42.209 42.059 0.035 0.000 1.136 163 L HN -0.009 8.285 8.230 0.107 0.000 0.466 164 S N -0.400 115.310 115.700 0.016 0.000 2.585 164 S HA -0.072 nan 4.470 nan 0.000 0.273 164 S C 0.594 175.216 174.600 0.037 0.000 1.339 164 S CA -0.059 58.150 58.200 0.015 0.000 1.028 164 S CB 1.859 65.063 63.200 0.007 0.000 0.906 164 S HN -0.105 8.210 8.310 0.009 0.000 0.528 165 D N 2.776 123.197 120.400 0.035 0.000 2.182 165 D HA -0.256 nan 4.640 nan 0.000 0.201 165 D C 1.169 177.496 176.300 0.045 0.000 0.986 165 D CA 3.781 57.811 54.000 0.050 0.000 0.847 165 D CB -0.258 40.566 40.800 0.039 0.000 0.942 165 D HN 0.806 9.189 8.370 0.022 0.000 0.467 166 S N -2.267 113.452 115.700 0.031 0.000 2.414 166 S HA -0.081 nan 4.470 nan 0.000 0.227 166 S C 1.812 176.429 174.600 0.028 0.000 1.022 166 S CA 3.009 61.226 58.200 0.028 0.000 0.958 166 S CB -0.327 62.884 63.200 0.018 0.000 0.797 166 S HN -0.046 8.252 8.310 0.024 0.027 0.493 167 S N 3.708 119.424 115.700 0.026 0.000 2.368 167 S HA -0.230 nan 4.470 nan 0.000 0.224 167 S C 1.577 176.197 174.600 0.034 0.000 1.029 167 S CA 3.325 61.538 58.200 0.021 0.000 0.988 167 S CB -0.642 62.568 63.200 0.017 0.000 0.838 167 S HN -0.375 7.951 8.310 0.025 0.000 0.462 168 c N 2.734 121.370 118.600 0.060 0.000 2.442 168 c HA -0.300 nan 4.570 nan 0.000 0.279 168 c C 1.590 175.752 174.090 0.120 0.000 1.237 168 c CA 3.500 59.889 56.329 0.100 0.000 1.722 168 c CB -1.391 41.178 42.510 0.099 0.000 2.056 168 c HN 0.030 8.294 8.230 0.057 0.000 0.469 169 K N -1.217 119.239 120.400 0.094 0.000 2.103 169 K HA -0.370 nan 4.320 nan 0.000 0.207 169 K C 2.013 178.656 176.600 0.072 0.000 1.048 169 K CA 3.139 59.483 56.287 0.096 0.000 0.930 169 K CB -0.388 32.154 32.500 0.070 0.000 0.716 169 K HN 0.225 8.524 8.250 0.082 0.000 0.444 170 S N -2.649 113.074 115.700 0.039 0.000 2.453 170 S HA -0.092 nan 4.470 nan 0.000 0.231 170 S C 0.613 175.197 174.600 -0.027 0.000 1.005 170 S CA 1.788 59.994 58.200 0.011 0.000 0.949 170 S CB 0.274 63.475 63.200 0.002 0.000 0.774 170 S HN -0.201 8.131 8.310 0.037 0.000 0.510 171 A N -0.362 122.422 122.820 -0.060 0.000 2.021 171 A HA -0.059 nan 4.320 nan 0.000 0.216 171 A C -0.616 176.720 177.584 -0.414 0.000 1.163 171 A CA 1.854 53.740 52.037 -0.252 0.000 0.676 171 A CB 1.348 20.144 19.000 -0.340 0.000 0.818 171 A HN -0.563 7.452 8.150 -0.006 0.131 0.453 172 Y N -4.125 116.194 120.300 0.033 0.000 2.584 172 Y HA 0.447 nan 4.550 nan 0.000 0.358 172 Y C -2.442 173.509 175.900 0.085 0.000 1.028 172 Y CA -3.977 54.173 58.100 0.084 0.000 1.148 172 Y CB 0.195 38.716 38.460 0.101 0.000 1.126 172 Y HN -0.488 7.864 8.280 0.120 0.000 0.658 173 P HA -0.097 nan 4.420 nan 0.000 0.267 173 P C 0.438 177.809 177.300 0.118 0.000 1.205 173 P CA 1.176 64.340 63.100 0.106 0.000 0.765 173 P CB 0.045 31.780 31.700 0.059 0.000 0.828 174 G N 3.639 112.499 108.800 0.099 0.000 2.184 174 G HA2 -0.326 nan 3.960 nan 0.000 0.264 174 G HA3 -0.326 nan 3.960 nan 0.000 0.264 174 G C 0.209 175.169 174.900 0.099 0.000 0.975 174 G CA 0.335 45.483 45.100 0.081 0.000 0.642 174 G HN 0.449 8.794 8.290 0.092 0.000 0.536 175 Q N -1.462 118.437 119.800 0.165 0.000 2.392 175 Q HA 0.042 nan 4.340 nan 0.000 0.219 175 Q C -0.180 175.957 176.000 0.228 0.000 0.895 175 Q CA 0.106 56.035 55.803 0.208 0.000 0.929 175 Q CB 1.320 30.281 28.738 0.371 0.000 1.077 175 Q HN -0.517 7.806 8.270 0.197 0.065 0.532 176 I N -0.021 120.658 120.570 0.181 0.000 2.342 176 I HA 0.083 nan 4.170 nan 0.000 0.291 176 I C -0.219 175.962 176.117 0.106 0.000 1.010 176 I CA -1.281 60.104 61.300 0.141 0.000 1.308 176 I CB -0.412 37.655 38.000 0.112 0.000 1.400 176 I HN -0.281 8.026 8.210 0.161 0.000 0.488 177 T N 3.116 117.730 114.554 0.101 0.000 2.922 177 T HA 0.352 nan 4.350 nan 0.000 0.281 177 T C 1.017 175.758 174.700 0.068 0.000 1.005 177 T CA -1.837 60.306 62.100 0.071 0.000 0.982 177 T CB 2.211 71.116 68.868 0.063 0.000 1.158 177 T HN -0.002 8.310 8.240 0.119 0.000 0.566 178 S N -2.203 113.524 115.700 0.046 0.000 2.500 178 S HA -0.233 nan 4.470 nan 0.000 0.239 178 S C 0.913 175.542 174.600 0.048 0.000 0.989 178 S CA 2.443 60.665 58.200 0.037 0.000 0.951 178 S CB -0.153 63.051 63.200 0.007 0.000 0.759 178 S HN 0.263 8.593 8.310 0.033 0.000 0.523 179 N N 0.019 118.760 118.700 0.068 0.000 2.276 179 N HA 0.128 nan 4.740 nan 0.000 0.212 179 N C -1.700 173.921 175.510 0.185 0.000 1.127 179 N CA -0.037 53.079 53.050 0.110 0.000 0.834 179 N CB 0.827 39.393 38.487 0.132 0.000 1.014 179 N HN -0.670 7.678 8.380 0.072 0.074 0.491 180 M N -0.969 118.726 119.600 0.158 0.000 2.518 180 M HA 0.593 nan 4.480 nan 0.000 0.300 180 M C -2.202 174.204 176.300 0.178 0.000 1.175 180 M CA -0.204 55.163 55.300 0.111 0.000 0.890 180 M CB 4.669 37.301 32.600 0.053 0.000 1.710 180 M HN -0.757 7.539 8.290 0.140 0.078 0.453 181 F N -3.941 116.034 119.950 0.041 0.000 2.643 181 F HA 0.605 nan 4.527 nan 0.000 0.314 181 F C -2.624 173.206 175.800 0.050 0.000 1.096 181 F CA -2.385 55.639 58.000 0.038 0.000 0.953 181 F CB 3.070 42.099 39.000 0.048 0.000 1.345 181 F HN 0.442 8.596 8.300 -0.243 0.000 0.468 182 c N -0.268 118.490 118.600 0.263 0.000 2.397 182 c HA 0.894 nan 4.570 nan 0.000 0.343 182 c C -1.173 173.115 174.090 0.331 0.000 1.188 182 c CA -1.148 55.273 56.329 0.154 0.000 1.992 182 c CB 2.477 45.040 42.510 0.088 0.000 2.358 182 c HN 0.737 9.166 8.230 0.333 0.000 0.518 183 A N 2.372 125.373 122.820 0.303 0.000 2.530 183 A HA 0.508 nan 4.320 nan 0.000 0.279 183 A C -2.435 175.209 177.584 0.100 0.000 1.109 183 A CA 0.031 52.181 52.037 0.188 0.000 0.763 183 A CB 2.168 21.236 19.000 0.114 0.000 1.257 183 A HN 0.587 8.925 8.150 0.312 0.000 0.424 184 Y N 2.839 123.175 120.300 0.061 0.000 2.365 184 Y HA -0.071 nan 4.550 nan 0.000 0.340 184 Y C 1.045 176.963 175.900 0.030 0.000 1.016 184 Y CA -0.835 57.289 58.100 0.040 0.000 1.196 184 Y CB 0.530 39.010 38.460 0.034 0.000 1.167 184 Y HN 0.209 8.540 8.280 0.085 0.000 0.509 185 L N 5.185 126.478 121.223 0.116 0.000 2.191 185 L HA -0.349 nan 4.340 nan 0.000 0.212 185 L C 1.331 178.248 176.870 0.077 0.000 1.103 185 L CA 2.654 57.535 54.840 0.069 0.000 0.769 185 L CB -0.538 41.544 42.059 0.038 0.000 0.908 185 L HN 0.503 8.787 8.230 0.089 0.000 0.438 186 E N -3.011 117.254 120.200 0.108 0.000 2.478 186 E HA -0.141 nan 4.350 nan 0.000 0.198 186 E C 0.747 177.385 176.600 0.065 0.000 1.046 186 E CA 0.114 56.556 56.400 0.071 0.000 0.870 186 E CB -0.695 29.041 29.700 0.059 0.000 0.818 186 E HN 0.140 8.575 8.360 0.156 0.018 0.527 187 G N 0.927 109.788 108.800 0.102 0.000 3.285 187 G HA2 -0.420 nan 3.960 nan 0.000 0.685 187 G HA3 -0.420 nan 3.960 nan 0.000 0.685 187 G C -1.053 173.882 174.900 0.059 0.000 0.938 187 G CA -0.058 45.093 45.100 0.084 0.000 0.778 187 G HN -0.510 7.691 8.290 0.153 0.181 0.515 188 K N 1.099 121.542 120.400 0.072 0.000 6.703 188 K HA -0.571 nan 4.320 nan 0.000 0.800 188 K C -2.501 174.234 176.600 0.225 0.000 2.378 188 K CA 0.487 56.845 56.287 0.119 0.000 1.724 188 K CB 0.124 32.654 32.500 0.050 0.000 2.267 188 K HN 0.166 8.487 8.250 0.118 0.000 0.261 189 D N -0.690 119.806 120.400 0.159 0.000 2.694 189 D HA 0.381 nan 4.640 nan 0.000 0.260 189 D C -1.206 175.165 176.300 0.119 0.000 1.250 189 D CA -0.605 53.485 54.000 0.151 0.000 0.763 189 D CB 4.011 44.877 40.800 0.109 0.000 1.311 189 D HN -0.094 8.348 8.370 0.120 0.000 0.420 190 S N -0.661 115.123 115.700 0.139 0.000 2.625 190 S HA 0.566 nan 4.470 nan 0.000 0.262 190 S C -0.999 173.641 174.600 0.066 0.000 1.223 190 S CA -0.051 58.215 58.200 0.110 0.000 0.993 190 S CB 1.342 64.647 63.200 0.176 0.000 1.051 190 S HN 0.106 8.531 8.310 0.192 0.000 0.562 191 c N -2.067 116.573 118.600 0.066 0.000 3.284 191 c HA 0.214 nan 4.570 nan 0.000 0.348 191 c C -1.327 172.828 174.090 0.107 0.000 1.448 191 c CA -0.456 55.908 56.329 0.059 0.000 1.223 191 c CB 2.959 45.478 42.510 0.016 0.000 1.588 191 c HN -0.110 8.327 8.230 0.086 -0.156 0.451 192 Q N 1.720 121.596 119.800 0.126 0.000 2.320 192 Q HA -0.323 nan 4.340 nan 0.000 0.311 192 Q C 0.825 176.998 176.000 0.289 0.000 1.083 192 Q CA 2.251 58.180 55.803 0.210 0.000 1.001 192 Q CB -1.243 27.633 28.738 0.229 0.000 1.074 192 Q HN 0.667 8.994 8.270 0.094 0.000 0.379 193 G N 5.181 114.174 108.800 0.322 0.000 2.307 193 G HA2 -0.435 nan 3.960 nan 0.000 0.210 193 G HA3 -0.435 nan 3.960 nan 0.000 0.210 193 G C 0.520 175.645 174.900 0.375 0.000 1.005 193 G CA 0.751 46.096 45.100 0.408 0.000 0.634 193 G HN 0.417 8.886 8.290 0.299 0.000 0.496 194 D N 2.776 123.327 120.400 0.251 0.000 2.277 194 D HA -0.052 nan 4.640 nan 0.000 0.208 194 D C 0.442 176.852 176.300 0.184 0.000 0.962 194 D CA 1.981 56.093 54.000 0.188 0.000 0.865 194 D CB 0.206 41.082 40.800 0.127 0.000 0.939 194 D HN -0.177 8.246 8.370 0.221 0.079 0.510 195 S N -0.496 115.327 115.700 0.205 0.000 2.711 195 S HA -0.375 nan 4.470 nan 0.000 0.320 195 S C 1.426 176.066 174.600 0.066 0.000 1.240 195 S CA 2.000 60.315 58.200 0.192 0.000 1.034 195 S CB -0.672 62.677 63.200 0.249 0.000 0.741 195 S HN -0.540 7.946 8.310 0.232 -0.037 0.496 196 G N 5.026 113.852 108.800 0.045 0.000 2.284 196 G HA2 -0.505 nan 3.960 nan 0.000 0.261 196 G HA3 -0.505 nan 3.960 nan 0.000 0.261 196 G C -0.094 174.853 174.900 0.079 0.000 0.997 196 G CA 0.581 45.692 45.100 0.018 0.000 0.621 196 G HN 0.486 8.843 8.290 0.112 0.000 0.534 197 G N 0.745 109.612 108.800 0.112 0.000 2.699 197 G HA2 0.105 nan 3.960 nan 0.000 0.246 197 G HA3 0.105 nan 3.960 nan 0.000 0.246 197 G C -2.545 172.434 174.900 0.132 0.000 1.219 197 G CA -1.435 43.739 45.100 0.124 0.000 0.866 197 G HN 0.007 8.157 8.290 0.121 0.213 0.572 198 P HA 0.271 nan 4.420 nan 0.000 0.278 198 P C -1.765 175.581 177.300 0.076 0.000 1.238 198 P CA -0.657 62.519 63.100 0.126 0.000 0.794 198 P CB 0.842 32.670 31.700 0.213 0.000 0.955 199 V N 1.932 121.863 119.914 0.029 0.000 2.349 199 V HA 0.363 nan 4.120 nan 0.000 0.284 199 V C -1.241 174.839 176.094 -0.023 0.000 1.014 199 V CA -0.836 61.442 62.300 -0.036 0.000 0.826 199 V CB 0.746 32.502 31.823 -0.113 0.000 1.009 199 V HN -0.173 8.045 8.190 0.046 0.000 0.431 200 V N 7.707 127.601 119.914 -0.033 0.000 2.459 200 V HA 0.703 nan 4.120 nan 0.000 0.295 200 V C -1.628 174.437 176.094 -0.049 0.000 1.029 200 V CA -1.401 60.852 62.300 -0.079 0.000 0.874 200 V CB 2.759 34.501 31.823 -0.134 0.000 0.985 200 V HN 0.488 8.676 8.190 -0.004 0.000 0.438 201 c N 8.271 126.833 118.600 -0.063 0.000 2.446 201 c HA 0.545 nan 4.570 nan 0.000 0.329 201 c C -0.249 173.809 174.090 -0.053 0.000 1.166 201 c CA -1.333 54.962 56.329 -0.057 0.000 1.341 201 c CB 1.902 44.361 42.510 -0.085 0.000 1.970 201 c HN 0.605 8.788 8.230 -0.077 0.000 0.452 202 S N 4.862 120.541 115.700 -0.035 0.000 3.631 202 S HA -0.343 nan 4.470 nan 0.000 0.366 202 S C 0.079 174.660 174.600 -0.032 0.000 0.993 202 S CA 1.188 59.371 58.200 -0.029 0.000 1.167 202 S CB -1.603 61.577 63.200 -0.034 0.000 0.909 202 S HN 1.185 9.480 8.310 -0.026 0.000 0.478 203 G N -2.747 106.032 108.800 -0.035 0.000 2.179 203 G HA2 -0.500 nan 3.960 nan 0.000 0.257 203 G HA3 -0.500 nan 3.960 nan 0.000 0.257 203 G C -1.647 173.202 174.900 -0.085 0.000 1.010 203 G CA 0.422 45.492 45.100 -0.050 0.000 0.736 203 G HN 0.271 8.546 8.290 -0.025 0.000 0.513 210 Q N 1.398 121.210 119.800 0.020 0.000 2.378 210 Q HA 0.298 nan 4.340 nan 0.000 0.229 210 Q C -0.766 175.388 176.000 0.257 0.000 0.882 210 Q CA -0.089 55.752 55.803 0.062 0.000 0.936 210 Q CB 2.923 31.624 28.738 -0.061 0.000 1.092 210 Q HN 0.829 9.099 8.270 0.001 0.000 0.535 211 G N -2.995 105.962 108.800 0.261 0.000 2.708 211 G HA2 0.607 nan 3.960 nan 0.000 0.289 211 G HA3 0.607 nan 3.960 nan 0.000 0.289 211 G C -3.285 171.720 174.900 0.175 0.000 1.416 211 G CA -0.590 44.700 45.100 0.316 0.000 0.829 211 G HN -0.511 7.866 8.290 0.146 0.000 0.480 212 I N -0.822 119.857 120.570 0.182 0.000 2.466 212 I HA 0.310 nan 4.170 nan 0.000 0.289 212 I C -0.532 175.737 176.117 0.254 0.000 1.026 212 I CA -1.222 60.183 61.300 0.176 0.000 1.078 212 I CB 3.888 41.962 38.000 0.125 0.000 1.249 212 I HN -0.394 7.921 8.210 0.175 0.000 0.429 213 V N 7.975 128.062 119.914 0.288 0.000 2.486 213 V HA -0.276 nan 4.120 nan 0.000 0.290 213 V C -0.796 175.373 176.094 0.125 0.000 0.991 213 V CA 2.003 64.459 62.300 0.260 0.000 1.142 213 V CB -2.155 29.814 31.823 0.243 0.000 0.926 213 V HN 0.164 8.493 8.190 0.231 0.000 0.472 214 S N 8.373 124.029 115.700 -0.073 0.000 2.998 214 S HA 0.459 nan 4.470 nan 0.000 0.208 214 S C -0.718 173.929 174.600 0.079 0.000 0.876 214 S CA 1.046 59.305 58.200 0.099 0.000 0.836 214 S CB 2.343 65.580 63.200 0.062 0.000 0.817 214 S HN 0.101 8.164 8.310 -0.413 0.000 0.631 215 W N -3.872 117.239 121.300 -0.314 0.000 2.940 215 W HA 0.340 nan 4.660 nan 0.000 0.394 215 W C -2.616 173.708 176.519 -0.324 0.000 1.155 215 W CA -0.867 56.298 57.345 -0.301 0.000 1.165 215 W CB 1.213 30.498 29.460 -0.292 0.000 1.492 215 W HN -0.487 7.412 8.180 -0.467 0.000 0.593 216 G N -3.149 105.736 108.800 0.142 0.000 2.349 216 G HA2 0.089 nan 3.960 nan 0.000 0.294 216 G HA3 0.089 nan 3.960 nan 0.000 0.294 216 G C -2.292 172.781 174.900 0.288 0.000 1.380 216 G CA 0.300 45.392 45.100 -0.013 0.000 0.811 216 G HN -0.051 8.506 8.290 0.446 0.000 0.519 220 c N 2.151 120.786 118.600 0.057 0.000 3.327 220 c HA 0.237 nan 4.570 nan 0.000 0.192 220 c C -1.933 172.184 174.090 0.046 0.000 1.603 220 c CA -1.195 55.163 56.329 0.048 0.000 1.222 220 c CB -0.928 41.602 42.510 0.032 0.000 1.981 220 c HN 0.410 8.671 8.230 0.051 0.000 0.563 221 Q N -1.894 117.936 119.800 0.050 0.000 2.896 221 Q HA 0.030 nan 4.340 nan 0.000 0.241 221 Q C -2.016 174.003 176.000 0.032 0.000 0.999 221 Q CA -0.367 55.458 55.803 0.036 0.000 0.912 221 Q CB 3.912 32.670 28.738 0.034 0.000 2.012 221 Q HN -0.038 8.267 8.270 0.058 0.000 0.489 222 K N 3.707 124.119 120.400 0.020 0.000 2.484 222 K HA -0.272 nan 4.320 nan 0.000 0.280 222 K C -0.043 176.551 176.600 -0.010 0.000 1.013 222 K CA 0.955 57.250 56.287 0.013 0.000 1.029 222 K CB -0.178 32.327 32.500 0.008 0.000 0.902 222 K HN 0.347 8.608 8.250 0.019 0.000 0.481 223 N N 2.303 120.994 118.700 -0.015 0.000 2.753 223 N HA -0.412 nan 4.740 nan 0.000 0.251 223 N C -1.286 174.143 175.510 -0.135 0.000 1.097 223 N CA 1.807 54.821 53.050 -0.060 0.000 0.786 223 N CB -0.197 38.248 38.487 -0.070 0.000 1.137 223 N HN 0.701 8.979 8.380 0.008 0.107 0.566 224 K N -2.001 118.352 120.400 -0.079 0.000 2.679 224 K HA 0.459 nan 4.320 nan 0.000 0.188 224 K C -2.376 174.265 176.600 0.070 0.000 1.055 224 K CA -3.161 53.074 56.287 -0.088 0.000 1.006 224 K CB 0.491 32.987 32.500 -0.006 0.000 1.317 224 K HN -0.521 7.649 8.250 -0.021 0.068 0.584 225 P HA 0.157 nan 4.420 nan 0.000 0.274 225 P C -0.317 177.007 177.300 0.040 0.000 1.246 225 P CA -0.700 62.454 63.100 0.091 0.000 0.795 225 P CB 1.161 32.904 31.700 0.071 0.000 1.006 226 G N -1.923 106.850 108.800 -0.045 0.000 2.483 226 G HA2 0.142 nan 3.960 nan 0.000 0.248 226 G HA3 0.142 nan 3.960 nan 0.000 0.248 226 G C -1.450 173.050 174.900 -0.666 0.000 1.248 226 G CA -0.604 44.279 45.100 -0.362 0.000 0.838 226 G HN -0.384 7.939 8.290 0.056 0.000 0.566 227 V N 2.376 121.625 119.914 -1.109 0.000 2.547 227 V HA 0.751 nan 4.120 nan 0.000 0.299 227 V C -1.224 174.123 176.094 -1.245 0.000 1.040 227 V CA -1.198 60.419 62.300 -1.138 0.000 0.913 227 V CB 1.411 32.206 31.823 -1.713 0.000 0.992 227 V HN 0.382 7.907 8.190 -1.108 0.000 0.449 228 Y N 2.619 122.504 120.300 -0.692 0.000 2.492 228 Y HA 0.365 nan 4.550 nan 0.000 0.346 228 Y C -0.450 175.160 175.900 -0.485 0.000 0.997 228 Y CA -2.053 55.641 58.100 -0.677 0.000 1.025 228 Y CB 4.148 41.888 38.460 -1.201 0.000 1.263 228 Y HN 0.731 8.614 8.280 -0.661 0.000 0.454 229 T N 5.187 119.728 114.554 -0.022 0.000 2.870 229 T HA 0.002 nan 4.350 nan 0.000 0.300 229 T C -0.670 174.186 174.700 0.261 0.000 0.989 229 T CA 1.026 63.197 62.100 0.118 0.000 1.139 229 T CB -0.045 68.882 68.868 0.098 0.000 0.920 229 T HN 0.241 8.500 8.240 0.032 0.000 0.537 230 K N 7.053 127.687 120.400 0.389 0.000 2.220 230 K HA 0.078 nan 4.320 nan 0.000 0.283 230 K C 1.198 178.045 176.600 0.413 0.000 1.098 230 K CA -0.477 56.093 56.287 0.472 0.000 0.928 230 K CB 0.012 32.729 32.500 0.362 0.000 1.214 230 K HN 0.436 8.808 8.250 0.364 0.097 0.442 231 V N 5.460 125.600 119.914 0.378 0.000 2.490 231 V HA -0.394 nan 4.120 nan 0.000 0.250 231 V C 1.468 177.716 176.094 0.257 0.000 1.061 231 V CA 3.945 66.457 62.300 0.354 0.000 1.064 231 V CB -0.715 31.247 31.823 0.231 0.000 0.670 231 V HN 0.383 8.807 8.190 0.391 0.000 0.461 232 c N -2.556 116.124 118.600 0.133 0.000 2.422 232 c HA -0.184 nan 4.570 nan 0.000 0.286 232 c C 2.030 176.119 174.090 -0.001 0.000 1.412 232 c CA 1.672 58.034 56.329 0.055 0.000 1.786 232 c CB -2.135 40.379 42.510 0.007 0.000 1.835 232 c HN 0.390 8.697 8.230 0.128 0.000 0.533 233 N N 1.781 120.431 118.700 -0.083 0.000 2.457 233 N HA -0.111 nan 4.740 nan 0.000 0.180 233 N C 0.601 175.838 175.510 -0.454 0.000 1.050 233 N CA 1.685 54.537 53.050 -0.330 0.000 0.906 233 N CB -0.122 38.027 38.487 -0.563 0.000 0.968 233 N HN -0.332 8.007 8.380 -0.010 0.034 0.445 234 Y N -3.687 116.684 120.300 0.119 0.000 2.467 234 Y HA 0.080 nan 4.550 nan 0.000 0.250 234 Y C 0.386 176.438 175.900 0.255 0.000 1.155 234 Y CA 0.206 58.438 58.100 0.220 0.000 1.249 234 Y CB 0.314 38.931 38.460 0.262 0.000 1.146 234 Y HN 0.017 8.194 8.280 0.129 0.181 0.524 235 V N 0.235 120.290 119.914 0.235 0.000 2.332 235 V HA -0.534 nan 4.120 nan 0.000 0.248 235 V C 1.403 177.574 176.094 0.128 0.000 1.055 235 V CA 4.973 67.365 62.300 0.152 0.000 1.038 235 V CB -0.875 30.997 31.823 0.081 0.000 0.651 235 V HN -0.486 7.799 8.190 0.159 0.000 0.450 236 S N -0.922 114.858 115.700 0.133 0.000 2.368 236 S HA -0.303 nan 4.470 nan 0.000 0.224 236 S C 1.217 175.914 174.600 0.162 0.000 1.029 236 S CA 3.467 61.730 58.200 0.106 0.000 0.988 236 S CB -0.214 63.041 63.200 0.092 0.000 0.838 236 S HN -0.041 8.341 8.310 0.121 0.000 0.462 237 W N 3.247 124.589 121.300 0.070 0.000 2.354 237 W HA -0.289 nan 4.660 nan 0.000 0.315 237 W C 1.130 177.655 176.519 0.010 0.000 1.206 237 W CA 3.180 60.566 57.345 0.068 0.000 1.290 237 W CB 0.144 29.713 29.460 0.181 0.000 1.152 237 W HN -0.445 8.002 8.180 0.444 0.000 0.489 238 I N -1.066 119.490 120.570 -0.024 0.000 2.118 238 I HA -0.798 nan 4.170 nan 0.000 0.241 238 I C 2.023 177.915 176.117 -0.376 0.000 1.070 238 I CA 4.506 65.592 61.300 -0.357 0.000 1.327 238 I CB -0.317 37.633 38.000 -0.083 0.000 1.034 238 I HN 0.344 8.787 8.210 0.389 0.000 0.405 239 K N -1.430 118.849 120.400 -0.202 0.000 2.097 239 K HA -0.419 nan 4.320 nan 0.000 0.206 239 K C 2.907 179.371 176.600 -0.226 0.000 1.049 239 K CA 3.565 59.731 56.287 -0.202 0.000 0.933 239 K CB -0.381 32.059 32.500 -0.101 0.000 0.717 239 K HN -0.144 8.050 8.250 -0.092 0.000 0.442 240 Q N -1.181 118.506 119.800 -0.188 0.000 2.119 240 Q HA -0.240 nan 4.340 nan 0.000 0.201 240 Q C 2.702 178.554 176.000 -0.247 0.000 0.972 240 Q CA 3.359 59.066 55.803 -0.160 0.000 0.847 240 Q CB -0.321 28.373 28.738 -0.074 0.000 0.903 240 Q HN -0.062 8.121 8.270 -0.146 0.000 0.433 241 T N 3.249 117.545 114.554 -0.430 0.000 2.737 241 T HA -0.231 nan 4.350 nan 0.000 0.265 241 T C 2.524 176.896 174.700 -0.547 0.000 1.038 241 T CA 4.876 66.668 62.100 -0.512 0.000 1.144 241 T CB -0.476 67.870 68.868 -0.870 0.000 0.866 241 T HN 0.018 7.955 8.240 -0.506 0.000 0.434 242 I N 1.287 121.407 120.570 -0.751 0.000 2.286 242 I HA -0.417 nan 4.170 nan 0.000 0.248 242 I C 1.529 177.449 176.117 -0.329 0.000 1.115 242 I CA 3.810 64.584 61.300 -0.876 0.000 1.392 242 I CB -0.272 37.180 38.000 -0.913 0.000 1.065 242 I HN 0.053 7.824 8.210 -0.731 0.000 0.418 243 A N -1.909 120.773 122.820 -0.230 0.000 2.167 243 A HA -0.107 nan 4.320 nan 0.000 0.214 243 A C 0.670 178.225 177.584 -0.049 0.000 1.151 243 A CA 2.244 54.219 52.037 -0.103 0.000 0.735 243 A CB -0.301 18.644 19.000 -0.091 0.000 0.802 243 A HN -0.219 7.767 8.150 -0.273 0.000 0.467 244 S N -3.667 112.000 115.700 -0.056 0.000 2.701 244 S HA 0.137 nan 4.470 nan 0.000 0.242 244 S C -0.896 173.729 174.600 0.041 0.000 1.025 244 S CA 0.075 58.269 58.200 -0.010 0.000 1.016 244 S CB 1.197 64.376 63.200 -0.034 0.000 0.977 244 S HN -0.390 7.671 8.310 -0.115 0.179 0.546 245 N N 0.000 118.761 118.700 0.102 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.177 53.050 0.212 0.000 0.885 245 N CB 0.000 38.678 38.487 0.319 0.000 1.341 245 N HN 0.000 8.443 8.380 0.105 0.000 0.667