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 1max_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS XXGYHFcGGS LINSQWVVSA AHcYKXSGIQ DATA SEQUENCE VRLGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScAXSAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL GGKDScQGDS GGPVVcSXXX XGKLQGIVSW 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 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 17 V N 3.715 123.625 119.914 -0.007 0.000 2.435 17 V HA 0.711 4.841 4.120 0.016 0.000 0.290 17 V C 1.115 177.219 176.094 0.016 0.000 1.030 17 V CA 0.381 62.680 62.300 -0.002 0.000 0.881 17 V CB 1.356 33.184 31.823 0.008 0.000 0.983 17 V HN 1.161 nan 8.190 nan 0.000 0.445 18 G N 3.471 112.276 108.800 0.008 0.000 2.168 18 G HA2 -0.166 3.804 3.960 0.016 0.000 0.257 18 G HA3 -0.166 3.804 3.960 0.016 0.000 0.257 18 G C 0.508 175.431 174.900 0.038 0.000 0.997 18 G CA 0.436 45.543 45.100 0.013 0.000 0.708 18 G HN 1.299 nan 8.290 nan 0.000 0.520 19 G N -0.697 108.123 108.800 0.033 0.000 2.782 19 G HA2 0.862 4.832 3.960 0.016 0.000 0.201 19 G HA3 0.862 4.832 3.960 0.016 0.000 0.201 19 G C -0.283 174.686 174.900 0.116 0.000 1.374 19 G CA -0.275 44.861 45.100 0.061 0.000 1.039 19 G HN 1.246 nan 8.290 nan 0.000 0.576 20 Y N -3.083 117.203 120.300 -0.024 0.000 2.644 20 Y HA 0.690 5.248 4.550 0.013 0.000 0.338 20 Y C -0.210 175.669 175.900 -0.035 0.000 1.119 20 Y CA -1.508 56.577 58.100 -0.026 0.000 1.060 20 Y CB 0.450 38.897 38.460 -0.021 0.000 1.294 20 Y HN 0.394 nan 8.280 nan 0.000 0.472 21 T N 1.332 115.911 114.554 0.041 0.000 2.834 21 T HA 0.106 4.466 4.350 0.016 0.000 0.298 21 T C 0.797 175.482 174.700 -0.025 0.000 0.966 21 T CA -0.276 61.806 62.100 -0.030 0.000 1.141 21 T CB 0.414 69.302 68.868 0.032 0.000 0.905 21 T HN 0.909 nan 8.240 nan 0.000 0.535 22 c N 2.468 120.978 118.600 -0.150 0.000 2.432 22 c HA 0.345 4.924 4.570 0.016 0.000 0.277 22 c C 1.675 175.772 174.090 0.011 0.000 1.249 22 c CA 0.437 56.704 56.329 -0.104 0.000 1.725 22 c CB -1.600 40.795 42.510 -0.191 0.000 2.028 22 c HN 1.247 nan 8.230 nan 0.000 0.477 23 G N -0.489 108.309 108.800 -0.003 0.000 3.233 23 G HA2 0.413 4.383 3.960 0.016 0.000 0.686 23 G HA3 0.413 4.383 3.960 0.016 0.000 0.686 23 G C -0.365 174.535 174.900 -0.000 0.000 1.153 23 G CA -0.458 44.651 45.100 0.016 0.000 0.853 23 G HN 1.151 nan 8.290 nan 0.000 0.582 24 A N 2.923 125.752 122.820 0.014 0.000 2.567 24 A HA 0.372 4.702 4.320 0.016 0.000 0.263 24 A C 1.573 179.162 177.584 0.008 0.000 1.030 24 A CA 1.344 53.393 52.037 0.020 0.000 0.833 24 A CB -0.371 18.645 19.000 0.028 0.000 0.924 24 A HN 2.054 nan 8.150 nan 0.000 0.518 25 N N 1.055 119.757 118.700 0.002 0.000 2.741 25 N HA -0.199 4.550 4.740 0.016 0.000 0.250 25 N C 0.790 176.275 175.510 -0.042 0.000 1.115 25 N CA 1.450 54.492 53.050 -0.014 0.000 0.724 25 N CB -1.874 36.617 38.487 0.007 0.000 1.090 25 N HN 1.112 nan 8.380 nan 0.000 0.558 26 T N -3.725 110.794 114.554 -0.057 0.000 3.148 26 T HA 0.228 4.588 4.350 0.016 0.000 0.253 26 T C 0.741 175.377 174.700 -0.107 0.000 1.134 26 T CA 0.292 62.362 62.100 -0.050 0.000 1.051 26 T CB 0.402 69.257 68.868 -0.021 0.000 0.959 26 T HN 0.057 nan 8.240 nan 0.000 0.525 27 V N 2.902 122.681 119.914 -0.225 0.000 2.313 27 V HA 0.305 4.434 4.120 0.016 0.000 0.262 27 V C -1.959 173.825 176.094 -0.515 0.000 1.011 27 V CA -1.585 60.402 62.300 -0.522 0.000 0.858 27 V CB 1.276 32.764 31.823 -0.557 0.000 1.104 27 V HN 0.130 nan 8.190 nan 0.000 0.456 28 P HA -0.109 nan 4.420 nan 0.000 0.226 28 P C 1.138 178.422 177.300 -0.027 0.000 1.153 28 P CA 1.037 64.089 63.100 -0.080 0.000 0.777 28 P CB -0.019 31.697 31.700 0.026 0.000 0.794 29 Y N -1.572 118.747 120.300 0.031 0.000 2.517 29 Y HA 0.241 4.800 4.550 0.015 0.000 0.281 29 Y C 1.143 177.071 175.900 0.047 0.000 1.125 29 Y CA -0.778 57.346 58.100 0.039 0.000 1.283 29 Y CB -1.399 37.079 38.460 0.030 0.000 1.042 29 Y HN -0.173 nan 8.280 nan 0.000 0.547 30 Q N 2.180 121.847 119.800 -0.222 0.000 2.300 30 Q HA 0.322 4.672 4.340 0.016 0.000 0.280 30 Q C -1.141 174.922 176.000 0.104 0.000 1.033 30 Q CA 0.047 55.804 55.803 -0.077 0.000 0.903 30 Q CB 0.866 29.445 28.738 -0.266 0.000 1.195 30 Q HN 0.252 nan 8.270 nan 0.000 0.386 31 V N 3.674 123.694 119.914 0.177 0.000 2.628 31 V HA 0.516 4.645 4.120 0.016 0.000 0.306 31 V C -0.552 175.731 176.094 0.315 0.000 1.045 31 V CA -0.722 61.702 62.300 0.205 0.000 0.905 31 V CB 2.159 34.058 31.823 0.127 0.000 0.997 31 V HN 0.821 nan 8.190 nan 0.000 0.436 32 S N 4.480 120.325 115.700 0.242 0.000 2.437 32 S HA 0.664 5.144 4.470 0.016 0.000 0.305 32 S C -0.785 173.775 174.600 -0.066 0.000 1.109 32 S CA -0.593 57.689 58.200 0.137 0.000 1.099 32 S CB 0.491 63.567 63.200 -0.207 0.000 1.004 32 S HN 0.544 nan 8.310 nan 0.000 0.475 33 L N 5.578 126.656 121.223 -0.241 0.000 2.265 33 L HA 0.492 4.842 4.340 0.016 0.000 0.289 33 L C 0.244 176.856 176.870 -0.431 0.000 1.033 33 L CA -0.563 54.015 54.840 -0.437 0.000 0.814 33 L CB 0.914 42.441 42.059 -0.886 0.000 1.203 33 L HN 0.608 nan 8.230 nan 0.000 0.423 34 N N 2.292 120.891 118.700 -0.169 0.000 2.314 34 N HA 0.457 5.207 4.740 0.016 0.000 0.294 34 N C -0.982 174.468 175.510 -0.099 0.000 1.029 34 N CA -0.150 52.818 53.050 -0.137 0.000 0.845 34 N CB 2.322 40.664 38.487 -0.242 0.000 1.321 34 N HN 0.660 nan 8.380 nan 0.000 0.481 39 Y N -1.051 119.232 120.300 -0.029 0.000 2.604 39 Y HA 0.719 5.278 4.550 0.015 0.000 0.331 39 Y C -0.690 175.247 175.900 0.062 0.000 1.158 39 Y CA -2.039 56.054 58.100 -0.012 0.000 1.056 39 Y CB 0.204 38.652 38.460 -0.021 0.000 1.330 39 Y HN 0.196 nan 8.280 nan 0.000 0.457 40 H N 2.930 122.015 119.070 0.024 0.000 2.975 40 H HA 0.289 4.854 4.556 0.015 0.000 0.303 40 H C -0.071 175.374 175.328 0.195 0.000 1.023 40 H CA 0.153 56.178 56.048 -0.038 0.000 1.473 40 H CB 0.512 30.190 29.762 -0.141 0.000 1.498 40 H HN 0.661 nan 8.280 nan 0.000 0.549 41 F N 1.259 120.968 119.950 -0.401 0.000 2.752 41 F HA 0.434 4.970 4.527 0.016 0.000 0.310 41 F C -0.325 175.273 175.800 -0.338 0.000 1.097 41 F CA -0.888 56.991 58.000 -0.201 0.000 1.238 41 F CB -0.180 38.791 39.000 -0.049 0.000 1.061 41 F HN 0.431 nan 8.300 nan 0.000 0.591 42 c N 0.315 118.203 118.600 -1.187 0.000 3.312 42 c HA 0.761 5.340 4.570 0.016 0.000 0.332 42 c C 0.575 174.351 174.090 -0.523 0.000 1.340 42 c CA -0.639 55.254 56.329 -0.727 0.000 1.265 42 c CB 1.200 43.317 42.510 -0.656 0.000 1.563 42 c HN 0.688 nan 8.230 nan 0.000 0.471 43 G N -0.203 108.531 108.800 -0.111 0.000 2.552 43 G HA2 0.832 4.802 3.960 0.016 0.000 0.318 43 G HA3 0.832 4.802 3.960 0.016 0.000 0.318 43 G C -0.288 174.616 174.900 0.006 0.000 1.240 43 G CA 0.199 45.364 45.100 0.109 0.000 1.002 43 G HN 1.417 nan 8.290 nan 0.000 0.493 44 G N -1.827 107.019 108.800 0.076 0.000 2.548 44 G HA2 0.526 4.496 3.960 0.016 0.000 0.301 44 G HA3 0.526 4.496 3.960 0.016 0.000 0.301 44 G C -1.466 173.507 174.900 0.122 0.000 1.349 44 G CA -0.286 44.855 45.100 0.068 0.000 0.792 44 G HN 0.884 nan 8.290 nan 0.000 0.481 45 S N -0.469 115.309 115.700 0.131 0.000 2.672 45 S HA 0.455 4.934 4.470 0.016 0.000 0.291 45 S C -0.807 173.886 174.600 0.155 0.000 1.145 45 S CA -0.440 57.866 58.200 0.176 0.000 1.013 45 S CB 1.545 64.840 63.200 0.157 0.000 1.017 45 S HN 0.732 nan 8.310 nan 0.000 0.487 46 L N 5.187 126.516 121.223 0.176 0.000 2.410 46 L HA 0.416 4.766 4.340 0.016 0.000 0.273 46 L C 0.581 177.531 176.870 0.133 0.000 1.144 46 L CA 0.466 55.397 54.840 0.152 0.000 0.863 46 L CB 0.176 42.323 42.059 0.146 0.000 1.140 46 L HN 0.800 nan 8.230 nan 0.000 0.463 47 I N 1.249 121.895 120.570 0.127 0.000 4.139 47 I HA 0.436 4.616 4.170 0.016 0.000 0.335 47 I C 0.111 176.281 176.117 0.088 0.000 1.327 47 I CA -0.218 61.134 61.300 0.086 0.000 1.112 47 I CB -0.054 37.980 38.000 0.057 0.000 1.058 47 I HN 0.667 nan 8.210 nan 0.000 0.396 48 N N 0.532 119.311 118.700 0.131 0.000 3.356 48 N HA 0.017 4.766 4.740 0.016 0.000 0.246 48 N C 0.388 175.981 175.510 0.139 0.000 1.480 48 N CA 0.194 53.318 53.050 0.123 0.000 0.877 48 N CB 0.705 39.269 38.487 0.128 0.000 1.431 48 N HN -0.068 nan 8.380 nan 0.000 0.500 49 S N -0.675 115.094 115.700 0.115 0.000 2.420 49 S HA -0.173 4.307 4.470 0.016 0.000 0.237 49 S C 0.878 175.520 174.600 0.071 0.000 1.023 49 S CA 1.332 59.582 58.200 0.084 0.000 0.991 49 S CB -0.378 62.862 63.200 0.067 0.000 0.792 49 S HN 0.647 nan 8.310 nan 0.000 0.488 50 Q N -1.270 118.597 119.800 0.111 0.000 2.127 50 Q HA 0.279 4.629 4.340 0.016 0.000 0.222 50 Q C -1.316 174.589 176.000 -0.159 0.000 0.794 50 Q CA -0.204 55.570 55.803 -0.048 0.000 1.010 50 Q CB 0.777 29.444 28.738 -0.118 0.000 1.170 50 Q HN 0.609 nan 8.270 nan 0.000 0.479 51 W N 0.019 121.324 121.300 0.009 0.000 3.032 51 W HA 0.555 5.224 4.660 0.016 0.000 0.335 51 W C -0.810 175.720 176.519 0.018 0.000 1.154 51 W CA -0.610 56.738 57.345 0.004 0.000 1.204 51 W CB 1.533 30.983 29.460 -0.017 0.000 1.416 51 W HN -0.376 nan 8.180 nan 0.000 0.521 52 V N 3.098 123.182 119.914 0.283 0.000 2.709 52 V HA 0.535 4.665 4.120 0.016 0.000 0.308 52 V C -0.909 175.299 176.094 0.191 0.000 1.062 52 V CA -1.111 61.300 62.300 0.186 0.000 0.901 52 V CB 1.912 33.804 31.823 0.116 0.000 1.003 52 V HN 0.347 nan 8.190 nan 0.000 0.425 53 V N 4.123 124.125 119.914 0.147 0.000 2.612 53 V HA 0.908 5.038 4.120 0.016 0.000 0.301 53 V C 0.044 176.195 176.094 0.095 0.000 1.046 53 V CA 0.549 62.929 62.300 0.132 0.000 0.946 53 V CB 2.083 33.975 31.823 0.115 0.000 1.003 53 V HN 1.058 nan 8.190 nan 0.000 0.459 54 S N 3.444 119.187 115.700 0.072 0.000 2.843 54 S HA 0.828 5.308 4.470 0.016 0.000 0.301 54 S C -0.707 173.883 174.600 -0.018 0.000 1.206 54 S CA -0.031 58.180 58.200 0.019 0.000 0.875 54 S CB 1.337 64.532 63.200 -0.009 0.000 1.248 54 S HN 1.551 nan 8.310 nan 0.000 0.555 55 A N 0.674 123.446 122.820 -0.079 0.000 2.309 55 A HA 0.737 5.067 4.320 0.016 0.000 0.298 55 A C 1.124 178.607 177.584 -0.170 0.000 1.165 55 A CA 0.196 52.158 52.037 -0.125 0.000 0.821 55 A CB 0.442 19.345 19.000 -0.162 0.000 1.102 55 A HN 1.361 nan 8.150 nan 0.000 0.500 56 A N 1.268 123.920 122.820 -0.279 0.000 2.019 56 A HA -0.140 4.190 4.320 0.016 0.000 0.219 56 A C 1.751 179.144 177.584 -0.319 0.000 1.164 56 A CA 1.661 53.445 52.037 -0.422 0.000 0.644 56 A CB -0.959 17.462 19.000 -0.965 0.000 0.805 56 A HN 1.096 nan 8.150 nan 0.000 0.449 57 H N -1.929 117.003 119.070 -0.231 0.000 2.543 57 H HA -0.059 4.506 4.556 0.015 0.000 0.286 57 H C 1.127 176.537 175.328 0.137 0.000 1.037 57 H CA 1.382 57.485 56.048 0.092 0.000 1.250 57 H CB -0.523 29.333 29.762 0.157 0.000 1.373 57 H HN 0.399 nan 8.280 nan 0.000 0.580 58 c N 1.274 119.806 118.600 -0.113 0.000 2.673 58 c HA 0.115 4.695 4.570 0.016 0.000 0.274 58 c C 0.739 174.953 174.090 0.207 0.000 1.276 58 c CA -0.738 55.613 56.329 0.036 0.000 1.701 58 c CB -2.200 40.261 42.510 -0.081 0.000 1.836 58 c HN 0.578 nan 8.230 nan 0.000 0.596 59 Y N 3.836 124.185 120.300 0.082 0.000 2.397 59 Y HA 0.471 5.030 4.550 0.015 0.000 0.335 59 Y C 0.366 176.292 175.900 0.043 0.000 1.213 59 Y CA 0.292 58.440 58.100 0.081 0.000 1.391 59 Y CB 0.241 38.737 38.460 0.059 0.000 1.293 59 Y HN 0.496 nan 8.280 nan 0.000 0.557 63 G N 0.316 109.044 108.800 -0.120 0.000 2.256 63 G HA2 -0.167 3.803 3.960 0.016 0.000 0.272 63 G HA3 -0.167 3.803 3.960 0.016 0.000 0.272 63 G C -0.300 174.534 174.900 -0.110 0.000 1.076 63 G CA 0.108 45.141 45.100 -0.111 0.000 0.882 63 G HN 0.982 nan 8.290 nan 0.000 0.497 64 I N -0.123 120.411 120.570 -0.060 0.000 2.385 64 I HA 0.402 4.582 4.170 0.016 0.000 0.294 64 I C 0.524 176.624 176.117 -0.027 0.000 0.988 64 I CA -0.466 60.837 61.300 0.005 0.000 1.265 64 I CB 1.778 39.822 38.000 0.074 0.000 1.388 64 I HN 0.261 nan 8.210 nan 0.000 0.480 65 Q N 5.470 125.240 119.800 -0.050 0.000 2.333 65 Q HA 0.448 4.797 4.340 0.016 0.000 0.268 65 Q C -1.476 174.475 176.000 -0.082 0.000 1.007 65 Q CA -0.678 55.080 55.803 -0.074 0.000 0.810 65 Q CB 2.253 30.914 28.738 -0.129 0.000 1.264 65 Q HN 0.491 nan 8.270 nan 0.000 0.452 66 V N 4.619 124.508 119.914 -0.042 0.000 2.583 66 V HA 0.364 4.493 4.120 0.016 0.000 0.287 66 V C -0.021 176.074 176.094 0.001 0.000 1.051 66 V CA -0.080 62.206 62.300 -0.024 0.000 1.010 66 V CB 1.212 33.037 31.823 0.004 0.000 0.988 66 V HN 0.720 nan 8.190 nan 0.000 0.478 67 R N 4.952 125.451 120.500 -0.001 0.000 2.388 67 R HA 0.576 4.926 4.340 0.016 0.000 0.314 67 R C -1.628 174.748 176.300 0.127 0.000 0.959 67 R CA -0.708 55.434 56.100 0.070 0.000 0.851 67 R CB 1.366 31.586 30.300 -0.133 0.000 1.168 67 R HN 0.449 nan 8.270 nan 0.000 0.472 68 L N 0.593 121.917 121.223 0.168 0.000 2.334 68 L HA 0.569 4.918 4.340 0.016 0.000 0.272 68 L C 1.284 178.233 176.870 0.132 0.000 1.020 68 L CA -0.015 54.907 54.840 0.137 0.000 0.812 68 L CB 1.628 43.749 42.059 0.104 0.000 1.264 68 L HN 0.852 nan 8.230 nan 0.000 0.439 69 G N -0.084 108.782 108.800 0.110 0.000 2.160 69 G HA2 -0.188 3.781 3.960 0.016 0.000 0.244 69 G HA3 -0.188 3.781 3.960 0.016 0.000 0.244 69 G C 0.056 175.027 174.900 0.118 0.000 1.022 69 G CA -0.400 44.752 45.100 0.086 0.000 0.741 69 G HN 0.471 nan 8.290 nan 0.000 0.508 70 E N -0.353 119.957 120.200 0.184 0.000 2.216 70 E HA 0.460 4.819 4.350 0.016 0.000 0.279 70 E C 0.593 177.374 176.600 0.303 0.000 0.997 70 E CA -0.358 56.173 56.400 0.220 0.000 0.817 70 E CB 1.935 31.736 29.700 0.169 0.000 1.096 70 E HN 0.292 nan 8.360 nan 0.000 0.393 71 D N 1.176 121.715 120.400 0.231 0.000 3.013 71 D HA -0.047 4.602 4.640 0.016 0.000 0.235 71 D C 0.018 176.498 176.300 0.300 0.000 1.540 71 D CA -0.108 54.046 54.000 0.257 0.000 1.303 71 D CB 0.264 41.141 40.800 0.128 0.000 0.980 71 D HN 0.260 nan 8.370 nan 0.000 0.250 72 N N 1.234 120.027 118.700 0.155 0.000 2.431 72 N HA 0.028 4.778 4.740 0.016 0.000 0.265 72 N C 1.256 176.756 175.510 -0.017 0.000 1.184 72 N CA 0.006 53.112 53.050 0.094 0.000 0.943 72 N CB 0.605 39.130 38.487 0.063 0.000 1.080 72 N HN 0.428 nan 8.380 nan 0.000 0.477 73 I N 0.613 121.073 120.570 -0.184 0.000 3.111 73 I HA 0.017 4.196 4.170 0.016 0.000 0.272 73 I C 0.694 176.702 176.117 -0.183 0.000 1.268 73 I CA 0.488 61.580 61.300 -0.348 0.000 1.467 73 I CB -0.109 37.429 38.000 -0.771 0.000 1.087 73 I HN 0.226 nan 8.210 nan 0.000 0.467 74 N N 1.038 119.682 118.700 -0.094 0.000 2.353 74 N HA 0.199 4.948 4.740 0.016 0.000 0.185 74 N C -0.123 175.381 175.510 -0.009 0.000 1.098 74 N CA 0.363 53.385 53.050 -0.046 0.000 0.872 74 N CB 1.232 39.704 38.487 -0.024 0.000 0.970 74 N HN 0.211 nan 8.380 nan 0.000 0.467 75 V N 0.837 120.754 119.914 0.004 0.000 2.656 75 V HA 0.326 4.456 4.120 0.016 0.000 0.307 75 V C 0.109 176.229 176.094 0.044 0.000 1.051 75 V CA -0.953 61.362 62.300 0.025 0.000 0.893 75 V CB 2.674 34.510 31.823 0.023 0.000 0.999 75 V HN -0.322 nan 8.190 nan 0.000 0.426 76 V N 3.751 123.693 119.914 0.048 0.000 2.415 76 V HA 0.190 4.320 4.120 0.016 0.000 0.267 76 V C 0.909 177.010 176.094 0.012 0.000 1.042 76 V CA 0.321 62.642 62.300 0.037 0.000 1.000 76 V CB 0.703 32.536 31.823 0.016 0.000 1.015 76 V HN 1.044 nan 8.190 nan 0.000 0.478 77 E N 3.552 123.758 120.200 0.010 0.000 2.526 77 E HA 0.321 4.680 4.350 0.016 0.000 0.208 77 E C 1.511 178.106 176.600 -0.008 0.000 0.997 77 E CA 0.582 56.987 56.400 0.008 0.000 0.961 77 E CB 0.944 30.658 29.700 0.024 0.000 1.030 77 E HN 1.016 nan 8.360 nan 0.000 0.483 78 G N 1.690 110.472 108.800 -0.030 0.000 2.278 78 G HA2 -0.215 3.754 3.960 0.016 0.000 0.210 78 G HA3 -0.215 3.754 3.960 0.016 0.000 0.210 78 G C 0.635 175.505 174.900 -0.049 0.000 1.000 78 G CA -0.205 44.870 45.100 -0.042 0.000 0.635 78 G HN 0.214 nan 8.290 nan 0.000 0.495 79 N N 1.131 119.811 118.700 -0.033 0.000 2.234 79 N HA 0.209 4.958 4.740 0.016 0.000 0.227 79 N C -0.342 175.148 175.510 -0.033 0.000 1.151 79 N CA 0.105 53.140 53.050 -0.025 0.000 0.865 79 N CB 0.738 39.226 38.487 0.002 0.000 1.066 79 N HN 0.520 nan 8.380 nan 0.000 0.515 80 E N 0.899 121.048 120.200 -0.086 0.000 2.319 80 E HA 0.264 4.623 4.350 0.016 0.000 0.268 80 E C -0.374 176.118 176.600 -0.180 0.000 1.050 80 E CA 0.007 56.346 56.400 -0.101 0.000 0.878 80 E CB 1.129 30.727 29.700 -0.169 0.000 1.066 80 E HN 0.055 nan 8.360 nan 0.000 0.406 81 Q N 1.558 121.326 119.800 -0.053 0.000 2.290 81 Q HA 0.404 4.753 4.340 0.016 0.000 0.269 81 Q C -1.326 174.773 176.000 0.165 0.000 1.016 81 Q CA -0.587 55.197 55.803 -0.030 0.000 0.754 81 Q CB 1.305 30.051 28.738 0.015 0.000 1.247 81 Q HN 0.352 nan 8.270 nan 0.000 0.451 82 F N 3.243 123.181 119.950 -0.019 0.000 2.402 82 F HA 0.558 5.095 4.527 0.016 0.000 0.355 82 F C -0.154 175.630 175.800 -0.027 0.000 1.123 82 F CA -1.323 56.661 58.000 -0.027 0.000 1.021 82 F CB 0.783 39.764 39.000 -0.032 0.000 1.160 82 F HN 0.355 nan 8.300 nan 0.000 0.451 83 I N 2.375 123.026 120.570 0.135 0.000 2.499 83 I HA 0.295 4.474 4.170 0.016 0.000 0.288 83 I C -0.134 175.992 176.117 0.016 0.000 1.048 83 I CA -0.522 60.811 61.300 0.055 0.000 1.062 83 I CB 2.054 40.072 38.000 0.029 0.000 1.238 83 I HN 0.371 nan 8.210 nan 0.000 0.426 84 S N 3.758 119.457 115.700 -0.001 0.000 2.593 84 S HA 0.505 4.984 4.470 0.016 0.000 0.269 84 S C 0.315 174.890 174.600 -0.041 0.000 1.334 84 S CA -0.809 57.377 58.200 -0.023 0.000 1.015 84 S CB 1.145 64.330 63.200 -0.025 0.000 0.912 84 S HN 0.706 nan 8.310 nan 0.000 0.541 85 A N 1.637 124.431 122.820 -0.044 0.000 2.409 85 A HA 0.424 4.754 4.320 0.016 0.000 0.267 85 A C 1.302 178.847 177.584 -0.065 0.000 1.127 85 A CA -0.313 51.689 52.037 -0.058 0.000 0.795 85 A CB -0.039 18.944 19.000 -0.030 0.000 1.061 85 A HN 0.910 nan 8.150 nan 0.000 0.502 86 S N 1.967 117.604 115.700 -0.105 0.000 2.425 86 S HA 0.083 4.562 4.470 0.016 0.000 0.225 86 S C 0.641 175.197 174.600 -0.073 0.000 1.024 86 S CA 0.900 59.044 58.200 -0.092 0.000 0.951 86 S CB -0.296 62.827 63.200 -0.128 0.000 0.796 86 S HN 0.962 nan 8.310 nan 0.000 0.498 87 K N -0.518 119.826 120.400 -0.094 0.000 2.579 87 K HA 0.641 4.970 4.320 0.016 0.000 0.284 87 K C -1.836 174.775 176.600 0.019 0.000 0.990 87 K CA -0.765 55.505 56.287 -0.029 0.000 0.880 87 K CB 1.471 33.951 32.500 -0.033 0.000 1.488 87 K HN -0.014 nan 8.250 nan 0.000 0.425 88 S N 0.882 116.647 115.700 0.108 0.000 2.541 88 S HA 0.578 5.057 4.470 0.016 0.000 0.280 88 S C -1.046 173.664 174.600 0.183 0.000 1.112 88 S CA -0.773 57.532 58.200 0.176 0.000 0.925 88 S CB 0.956 64.306 63.200 0.250 0.000 1.067 88 S HN 0.515 nan 8.310 nan 0.000 0.479 89 I N 2.328 123.036 120.570 0.229 0.000 2.439 89 I HA 0.351 4.531 4.170 0.016 0.000 0.283 89 I C -0.610 175.671 176.117 0.273 0.000 1.023 89 I CA -0.667 60.774 61.300 0.235 0.000 1.100 89 I CB 1.645 39.811 38.000 0.277 0.000 1.238 89 I HN 0.285 nan 8.210 nan 0.000 0.445 90 V N 5.302 125.302 119.914 0.143 0.000 2.732 90 V HA 0.109 4.239 4.120 0.016 0.000 0.297 90 V C 0.685 176.848 176.094 0.114 0.000 1.060 90 V CA -0.467 61.887 62.300 0.090 0.000 1.038 90 V CB 1.082 32.877 31.823 -0.045 0.000 1.003 90 V HN 0.627 nan 8.190 nan 0.000 0.481 91 H N 7.500 126.501 119.070 -0.114 0.000 3.094 91 H HA -0.008 4.558 4.556 0.017 0.000 0.320 91 H C -1.324 173.923 175.328 -0.134 0.000 1.000 91 H CA -0.738 55.086 56.048 -0.375 0.000 1.413 91 H CB 1.458 30.898 29.762 -0.538 0.000 1.405 91 H HN 0.444 nan 8.280 nan 0.000 0.586 92 P HA -0.117 nan 4.420 nan 0.000 0.217 92 P C 0.592 177.822 177.300 -0.117 0.000 1.148 92 P CA 1.024 63.971 63.100 -0.255 0.000 0.828 92 P CB 0.334 31.875 31.700 -0.264 0.000 0.783 93 S N -1.635 114.055 115.700 -0.017 0.000 2.583 93 S HA 0.081 4.561 4.470 0.016 0.000 0.239 93 S C 0.246 174.992 174.600 0.242 0.000 0.966 93 S CA -0.621 57.679 58.200 0.167 0.000 0.973 93 S CB -0.972 62.357 63.200 0.216 0.000 0.794 93 S HN 0.090 nan 8.310 nan 0.000 0.463 94 Y N 3.966 124.318 120.300 0.087 0.000 2.632 94 Y HA 0.184 4.743 4.550 0.015 0.000 0.329 94 Y C 0.197 176.103 175.900 0.010 0.000 1.174 94 Y CA -0.742 57.380 58.100 0.037 0.000 1.469 94 Y CB 0.097 38.572 38.460 0.025 0.000 1.242 94 Y HN 0.107 nan 8.280 nan 0.000 0.540 95 N N 4.042 122.567 118.700 -0.291 0.000 2.558 95 N HA 0.047 4.797 4.740 0.016 0.000 0.242 95 N C 0.500 175.539 175.510 -0.785 0.000 0.979 95 N CA 0.402 53.175 53.050 -0.461 0.000 0.931 95 N CB 1.121 39.487 38.487 -0.201 0.000 1.122 95 N HN 0.811 nan 8.380 nan 0.000 0.508 96 S N 2.985 118.074 115.700 -1.017 0.000 2.419 96 S HA -0.136 4.343 4.470 0.016 0.000 0.233 96 S C 1.238 175.658 174.600 -0.300 0.000 1.016 96 S CA 0.938 58.739 58.200 -0.666 0.000 0.974 96 S CB -0.213 62.770 63.200 -0.361 0.000 0.786 96 S HN 0.635 nan 8.310 nan 0.000 0.492 97 N N 1.493 120.031 118.700 -0.271 0.000 2.109 97 N HA -0.063 4.687 4.740 0.016 0.000 0.188 97 N C 1.902 177.275 175.510 -0.229 0.000 1.034 97 N CA 1.700 54.628 53.050 -0.203 0.000 0.846 97 N CB -0.346 38.044 38.487 -0.162 0.000 1.010 97 N HN 0.726 nan 8.380 nan 0.000 0.425 98 T N -1.222 113.200 114.554 -0.221 0.000 3.081 98 T HA 0.208 4.568 4.350 0.016 0.000 0.255 98 T C 0.914 175.464 174.700 -0.251 0.000 1.113 98 T CA -0.066 61.899 62.100 -0.225 0.000 1.082 98 T CB -0.061 68.721 68.868 -0.143 0.000 0.939 98 T HN 0.195 nan 8.240 nan 0.000 0.506 99 L N 0.322 121.436 121.223 -0.180 0.000 4.040 99 L HA -0.159 4.190 4.340 0.016 0.000 0.410 99 L C -0.010 176.925 176.870 0.108 0.000 1.187 99 L CA 0.122 54.957 54.840 -0.008 0.000 0.956 99 L CB -2.182 39.777 42.059 -0.166 0.000 2.022 99 L HN 0.445 nan 8.230 nan 0.000 0.897 100 N N 1.445 120.181 118.700 0.060 0.000 2.488 100 N HA 0.264 5.013 4.740 0.016 0.000 0.274 100 N C 0.569 176.171 175.510 0.154 0.000 1.111 100 N CA 0.736 53.844 53.050 0.096 0.000 0.974 100 N CB 0.414 38.931 38.487 0.050 0.000 1.089 100 N HN 0.280 nan 8.380 nan 0.000 0.465 101 N N 0.533 119.303 118.700 0.116 0.000 2.815 101 N HA -0.192 4.558 4.740 0.016 0.000 0.248 101 N C -1.586 173.853 175.510 -0.119 0.000 1.110 101 N CA 0.350 53.380 53.050 -0.034 0.000 0.699 101 N CB -1.034 37.440 38.487 -0.023 0.000 1.040 101 N HN 0.580 nan 8.380 nan 0.000 0.555 102 D N 1.332 121.697 120.400 -0.058 0.000 2.545 102 D HA 0.339 4.989 4.640 0.016 0.000 0.227 102 D C -0.416 175.732 176.300 -0.252 0.000 1.150 102 D CA 0.333 54.249 54.000 -0.139 0.000 1.046 102 D CB -0.035 40.818 40.800 0.088 0.000 1.098 102 D HN 0.476 nan 8.370 nan 0.000 0.502 103 I N 2.675 123.029 120.570 -0.361 0.000 2.752 103 I HA 0.389 4.568 4.170 0.016 0.000 0.295 103 I C -1.492 174.563 176.117 -0.103 0.000 1.219 103 I CA -0.849 60.289 61.300 -0.270 0.000 1.030 103 I CB 1.444 39.115 38.000 -0.547 0.000 1.259 103 I HN 0.194 nan 8.210 nan 0.000 0.423 104 M N 6.908 126.548 119.600 0.067 0.000 2.470 104 M HA 0.545 5.035 4.480 0.016 0.000 0.285 104 M C -2.416 174.043 176.300 0.265 0.000 1.213 104 M CA -0.860 54.565 55.300 0.207 0.000 0.901 104 M CB 2.279 34.952 32.600 0.121 0.000 1.718 104 M HN 0.302 nan 8.290 nan 0.000 0.469 105 L N 3.776 125.199 121.223 0.332 0.000 2.317 105 L HA 0.656 5.005 4.340 0.016 0.000 0.281 105 L C -0.910 176.166 176.870 0.343 0.000 1.024 105 L CA -0.527 54.499 54.840 0.310 0.000 0.810 105 L CB 1.836 44.015 42.059 0.200 0.000 1.240 105 L HN 0.836 nan 8.230 nan 0.000 0.427 106 I N 3.427 124.181 120.570 0.308 0.000 2.411 106 I HA 0.307 4.486 4.170 0.016 0.000 0.284 106 I C 0.018 176.080 176.117 -0.092 0.000 1.012 106 I CA -0.539 60.831 61.300 0.116 0.000 1.119 106 I CB 1.876 39.924 38.000 0.079 0.000 1.261 106 I HN 0.456 nan 8.210 nan 0.000 0.448 107 K N 7.004 127.112 120.400 -0.486 0.000 2.172 107 K HA 0.569 4.898 4.320 0.016 0.000 0.276 107 K C -0.788 175.534 176.600 -0.464 0.000 1.013 107 K CA -0.576 55.108 56.287 -1.005 0.000 0.913 107 K CB 1.044 32.642 32.500 -1.504 0.000 1.055 107 K HN 0.546 nan 8.250 nan 0.000 0.461 108 L N 4.572 125.560 121.223 -0.393 0.000 2.371 108 L HA 0.133 4.482 4.340 0.016 0.000 0.272 108 L C 1.745 178.505 176.870 -0.184 0.000 1.124 108 L CA -0.316 54.400 54.840 -0.208 0.000 0.816 108 L CB 0.862 42.839 42.059 -0.136 0.000 1.129 108 L HN 0.761 nan 8.230 nan 0.000 0.448 109 K N 1.280 121.612 120.400 -0.114 0.000 2.032 109 K HA -0.108 4.222 4.320 0.016 0.000 0.209 109 K C 0.304 176.861 176.600 -0.071 0.000 1.048 109 K CA 1.267 57.505 56.287 -0.082 0.000 0.927 109 K CB 0.197 32.667 32.500 -0.050 0.000 0.712 109 K HN 0.788 nan 8.250 nan 0.000 0.441 110 S N -0.968 114.697 115.700 -0.058 0.000 2.570 110 S HA 0.643 5.122 4.470 0.016 0.000 0.286 110 S C -0.776 173.800 174.600 -0.040 0.000 1.099 110 S CA -0.960 57.215 58.200 -0.042 0.000 0.913 110 S CB 1.976 65.163 63.200 -0.022 0.000 1.085 110 S HN 0.315 nan 8.310 nan 0.000 0.480 111 A N 1.101 123.904 122.820 -0.028 0.000 2.425 111 A HA 0.695 5.025 4.320 0.016 0.000 0.242 111 A C 0.544 178.129 177.584 0.001 0.000 1.077 111 A CA -0.134 51.895 52.037 -0.012 0.000 0.781 111 A CB -0.343 18.659 19.000 0.004 0.000 1.020 111 A HN 1.383 nan 8.150 nan 0.000 0.494 112 A N 1.240 124.069 122.820 0.014 0.000 2.302 112 A HA 0.582 4.912 4.320 0.016 0.000 0.285 112 A C 0.464 178.062 177.584 0.022 0.000 1.105 112 A CA -0.322 51.728 52.037 0.021 0.000 0.816 112 A CB 0.218 19.240 19.000 0.036 0.000 1.067 112 A HN 0.896 nan 8.150 nan 0.000 0.489 113 S N 1.434 117.144 115.700 0.017 0.000 2.439 113 S HA 0.387 4.867 4.470 0.016 0.000 0.282 113 S C -0.399 174.215 174.600 0.023 0.000 1.170 113 S CA -0.363 57.846 58.200 0.016 0.000 1.054 113 S CB -0.083 63.121 63.200 0.007 0.000 0.956 113 S HN 0.444 nan 8.310 nan 0.000 0.490 114 L N 4.909 126.149 121.223 0.029 0.000 2.292 114 L HA 0.529 4.878 4.340 0.016 0.000 0.284 114 L C 0.380 177.268 176.870 0.029 0.000 1.065 114 L CA -0.003 54.859 54.840 0.036 0.000 0.806 114 L CB 0.254 42.339 42.059 0.042 0.000 1.175 114 L HN 0.812 nan 8.230 nan 0.000 0.431 115 N N -0.795 117.923 118.700 0.030 0.000 3.039 115 N HA 0.250 4.999 4.740 0.016 0.000 0.257 115 N C 0.273 175.800 175.510 0.029 0.000 1.497 115 N CA -0.399 52.666 53.050 0.024 0.000 0.861 115 N CB 0.627 39.124 38.487 0.017 0.000 1.479 115 N HN 0.147 nan 8.380 nan 0.000 0.547 116 S N -0.903 114.812 115.700 0.025 0.000 2.400 116 S HA -0.089 4.391 4.470 0.016 0.000 0.232 116 S C 1.355 175.972 174.600 0.029 0.000 1.025 116 S CA 1.391 59.607 58.200 0.028 0.000 0.993 116 S CB -0.318 62.895 63.200 0.022 0.000 0.808 116 S HN 0.525 nan 8.310 nan 0.000 0.478 117 R N -0.440 120.074 120.500 0.023 0.000 2.173 117 R HA 0.184 4.534 4.340 0.016 0.000 0.208 117 R C -0.192 176.124 176.300 0.026 0.000 1.035 117 R CA 0.440 56.551 56.100 0.020 0.000 1.004 117 R CB 0.351 30.660 30.300 0.016 0.000 0.917 117 R HN 0.211 nan 8.270 nan 0.000 0.462 118 V N 1.078 121.013 119.914 0.035 0.000 2.350 118 V HA 0.649 4.779 4.120 0.016 0.000 0.285 118 V C -0.553 175.578 176.094 0.061 0.000 1.014 118 V CA -0.710 61.618 62.300 0.047 0.000 0.831 118 V CB 1.266 33.115 31.823 0.044 0.000 1.000 118 V HN 0.198 nan 8.190 nan 0.000 0.433 119 A N 3.611 126.483 122.820 0.087 0.000 2.572 119 A HA 0.877 5.206 4.320 0.016 0.000 0.295 119 A C -0.173 177.498 177.584 0.145 0.000 1.072 119 A CA -0.528 51.571 52.037 0.104 0.000 0.691 119 A CB 1.954 21.017 19.000 0.106 0.000 1.291 119 A HN 0.887 nan 8.150 nan 0.000 0.404 120 S N 0.650 116.419 115.700 0.116 0.000 2.586 120 S HA 0.628 5.108 4.470 0.016 0.000 0.274 120 S C -0.060 174.582 174.600 0.070 0.000 1.281 120 S CA -0.374 57.891 58.200 0.110 0.000 1.035 120 S CB 0.949 64.196 63.200 0.078 0.000 0.962 120 S HN 1.090 nan 8.310 nan 0.000 0.512 121 I N 2.106 122.679 120.570 0.005 0.000 2.577 121 I HA 0.442 4.622 4.170 0.016 0.000 0.300 121 I C 0.251 176.312 176.117 -0.093 0.000 0.990 121 I CA -0.037 61.169 61.300 -0.157 0.000 1.283 121 I CB 1.713 39.444 38.000 -0.449 0.000 1.411 121 I HN 0.919 nan 8.210 nan 0.000 0.515 122 S N 6.899 122.541 115.700 -0.096 0.000 2.554 122 S HA 0.558 5.038 4.470 0.016 0.000 0.278 122 S C -0.079 174.484 174.600 -0.062 0.000 1.242 122 S CA -0.905 57.261 58.200 -0.058 0.000 1.051 122 S CB 0.763 63.937 63.200 -0.044 0.000 0.986 122 S HN 0.598 nan 8.310 nan 0.000 0.502 123 L N 2.055 123.256 121.223 -0.037 0.000 2.482 123 L HA 0.295 4.645 4.340 0.016 0.000 0.273 123 L C -2.149 174.708 176.870 -0.023 0.000 1.228 123 L CA -1.666 53.160 54.840 -0.022 0.000 0.827 123 L CB -0.072 41.981 42.059 -0.010 0.000 1.099 123 L HN 0.462 nan 8.230 nan 0.000 0.494 124 P HA 0.169 nan 4.420 nan 0.000 0.282 124 P C -0.591 176.700 177.300 -0.015 0.000 1.249 124 P CA -0.386 62.703 63.100 -0.020 0.000 0.806 124 P CB 1.150 32.840 31.700 -0.016 0.000 0.984 128 c N 2.160 120.727 118.600 -0.054 0.000 2.604 128 c HA 0.817 5.397 4.570 0.016 0.000 0.396 128 c C 1.458 175.482 174.090 -0.110 0.000 1.282 128 c CA -0.246 56.035 56.329 -0.081 0.000 2.292 128 c CB -0.186 42.278 42.510 -0.076 0.000 2.633 128 c HN 1.010 nan 8.230 nan 0.000 0.620 132 A N 0.109 122.876 122.820 -0.088 0.000 2.587 132 A HA 0.497 4.827 4.320 0.016 0.000 0.235 132 A C 1.643 179.193 177.584 -0.057 0.000 1.044 132 A CA 1.051 53.052 52.037 -0.061 0.000 0.754 132 A CB -1.306 17.677 19.000 -0.030 0.000 0.968 132 A HN 2.614 nan 8.150 nan 0.000 0.509 133 G N 1.544 110.312 108.800 -0.054 0.000 2.268 133 G HA2 -0.227 3.743 3.960 0.016 0.000 0.240 133 G HA3 -0.227 3.743 3.960 0.016 0.000 0.240 133 G C 0.564 175.432 174.900 -0.054 0.000 1.010 133 G CA 0.459 45.531 45.100 -0.046 0.000 0.618 133 G HN 1.343 nan 8.290 nan 0.000 0.516 134 T N 1.944 116.453 114.554 -0.074 0.000 2.829 134 T HA 0.412 4.772 4.350 0.016 0.000 0.293 134 T C 0.379 175.035 174.700 -0.072 0.000 0.970 134 T CA 0.689 62.744 62.100 -0.076 0.000 1.168 134 T CB 1.364 70.168 68.868 -0.107 0.000 0.911 134 T HN 0.548 nan 8.240 nan 0.000 0.535 135 Q N 2.155 121.927 119.800 -0.046 0.000 2.314 135 Q HA 0.389 4.738 4.340 0.016 0.000 0.258 135 Q C -0.694 175.287 176.000 -0.032 0.000 0.954 135 Q CA -0.144 55.641 55.803 -0.030 0.000 0.890 135 Q CB 0.351 29.089 28.738 0.001 0.000 1.210 135 Q HN 0.826 nan 8.270 nan 0.000 0.410 136 c N 2.204 120.785 118.600 -0.032 0.000 3.157 136 c HA 0.759 5.339 4.570 0.016 0.000 0.368 136 c C -1.102 172.991 174.090 0.005 0.000 1.623 136 c CA -1.000 55.311 56.329 -0.030 0.000 1.530 136 c CB 0.910 43.380 42.510 -0.067 0.000 2.152 136 c HN 0.861 nan 8.230 nan 0.000 0.456 137 L N 1.293 122.523 121.223 0.012 0.000 2.404 137 L HA 0.730 5.080 4.340 0.016 0.000 0.272 137 L C -1.228 175.647 176.870 0.008 0.000 0.980 137 L CA 0.004 54.867 54.840 0.038 0.000 0.836 137 L CB 0.597 42.703 42.059 0.080 0.000 1.238 137 L HN 0.591 nan 8.230 nan 0.000 0.408 138 I N 4.118 124.678 120.570 -0.017 0.000 2.412 138 I HA 0.653 4.832 4.170 0.016 0.000 0.296 138 I C -0.122 175.961 176.117 -0.056 0.000 0.987 138 I CA -0.145 61.139 61.300 -0.027 0.000 1.180 138 I CB 1.934 39.926 38.000 -0.014 0.000 1.340 138 I HN 0.741 nan 8.210 nan 0.000 0.455 139 S N 3.331 118.987 115.700 -0.074 0.000 2.595 139 S HA 1.011 5.491 4.470 0.016 0.000 0.281 139 S C -0.500 173.976 174.600 -0.206 0.000 1.117 139 S CA -0.746 57.339 58.200 -0.191 0.000 0.873 139 S CB 2.354 65.405 63.200 -0.248 0.000 1.108 139 S HN 1.088 nan 8.310 nan 0.000 0.477 140 G N -0.335 108.264 108.800 -0.335 0.000 2.328 140 G HA2 0.402 4.372 3.960 0.016 0.000 0.295 140 G HA3 0.402 4.372 3.960 0.016 0.000 0.295 140 G C -1.384 173.291 174.900 -0.375 0.000 1.413 140 G CA -0.807 44.113 45.100 -0.300 0.000 0.817 140 G HN 0.637 nan 8.290 nan 0.000 0.546 141 W N 1.219 122.504 121.300 -0.026 0.000 3.194 141 W HA 0.394 5.065 4.660 0.019 0.000 0.408 141 W C 1.040 177.588 176.519 0.048 0.000 1.072 141 W CA -0.137 57.153 57.345 -0.091 0.000 1.953 141 W CB 0.782 30.008 29.460 -0.389 0.000 1.091 141 W HN 0.792 nan 8.180 nan 0.000 0.699 142 G N 1.135 110.076 108.800 0.235 0.000 2.621 142 G HA2 -0.023 3.946 3.960 0.016 0.000 0.271 142 G HA3 -0.023 3.946 3.960 0.016 0.000 0.271 142 G C -0.109 174.747 174.900 -0.073 0.000 1.236 142 G CA -0.477 44.741 45.100 0.197 0.000 0.958 142 G HN 0.026 nan 8.290 nan 0.000 0.512 143 N N -1.218 117.272 118.700 -0.351 0.000 2.356 143 N HA 0.040 4.790 4.740 0.016 0.000 0.252 143 N C 1.539 176.908 175.510 -0.234 0.000 1.241 143 N CA 1.002 53.708 53.050 -0.573 0.000 0.861 143 N CB 0.846 38.993 38.487 -0.567 0.000 1.075 143 N HN 0.468 nan 8.380 nan 0.000 0.461 144 T N -1.100 113.336 114.554 -0.197 0.000 3.001 144 T HA 0.238 4.598 4.350 0.016 0.000 0.251 144 T C -0.012 174.648 174.700 -0.068 0.000 1.040 144 T CA 0.107 62.150 62.100 -0.095 0.000 0.985 144 T CB 0.201 69.032 68.868 -0.061 0.000 1.011 144 T HN 0.201 nan 8.240 nan 0.000 0.509 145 K N 1.717 122.066 120.400 -0.084 0.000 2.270 145 K HA 0.614 4.944 4.320 0.016 0.000 0.255 145 K C -0.853 175.728 176.600 -0.032 0.000 0.936 145 K CA -0.573 55.687 56.287 -0.043 0.000 0.809 145 K CB 2.058 34.540 32.500 -0.031 0.000 1.131 145 K HN -0.014 nan 8.250 nan 0.000 0.427 146 S N 1.085 116.777 115.700 -0.012 0.000 2.257 146 S HA 0.312 4.792 4.470 0.016 0.000 0.191 146 S C -0.167 174.435 174.600 0.004 0.000 1.386 146 S CA -0.437 57.763 58.200 0.001 0.000 1.233 146 S CB -0.138 63.067 63.200 0.008 0.000 1.138 146 S HN 0.697 nan 8.310 nan 0.000 0.483 147 S N 0.195 115.897 115.700 0.004 0.000 3.930 147 S HA 0.572 5.051 4.470 0.016 0.000 0.291 147 S C 0.264 174.871 174.600 0.011 0.000 1.078 147 S CA -0.685 57.520 58.200 0.007 0.000 1.259 147 S CB -0.337 62.865 63.200 0.005 0.000 1.724 147 S HN 0.517 nan 8.310 nan 0.000 0.513 148 G N 1.581 110.389 108.800 0.014 0.000 2.398 148 G HA2 0.427 4.397 3.960 0.016 0.000 0.246 148 G HA3 0.427 4.397 3.960 0.016 0.000 0.246 148 G C 0.014 174.928 174.900 0.022 0.000 1.289 148 G CA 0.357 45.470 45.100 0.021 0.000 0.869 148 G HN 0.661 nan 8.290 nan 0.000 0.543 149 T N 0.054 114.631 114.554 0.039 0.000 2.934 149 T HA 0.349 4.708 4.350 0.016 0.000 0.306 149 T C 0.354 175.093 174.700 0.065 0.000 1.042 149 T CA 0.769 62.900 62.100 0.052 0.000 1.145 149 T CB 0.257 69.194 68.868 0.114 0.000 0.982 149 T HN 0.850 nan 8.240 nan 0.000 0.544 150 S N 3.745 119.448 115.700 0.006 0.000 2.592 150 S HA 0.501 4.981 4.470 0.016 0.000 0.275 150 S C -1.905 172.637 174.600 -0.096 0.000 1.169 150 S CA -0.717 57.505 58.200 0.037 0.000 0.958 150 S CB 0.551 63.759 63.200 0.013 0.000 1.095 150 S HN 0.649 nan 8.310 nan 0.000 0.471 151 Y N 4.469 124.801 120.300 0.055 0.000 2.360 151 Y HA 0.528 5.088 4.550 0.017 0.000 0.337 151 Y C -1.259 174.680 175.900 0.066 0.000 1.039 151 Y CA -1.296 56.847 58.100 0.072 0.000 1.109 151 Y CB 1.185 39.692 38.460 0.079 0.000 1.201 151 Y HN 0.570 nan 8.280 nan 0.000 0.458 152 P HA 0.155 nan 4.420 nan 0.000 0.323 152 P C -0.388 177.011 177.300 0.166 0.000 1.319 152 P CA 0.244 63.433 63.100 0.148 0.000 0.741 152 P CB 1.629 33.401 31.700 0.119 0.000 1.545 153 D N -2.094 118.406 120.400 0.167 0.000 2.559 153 D HA 0.092 4.741 4.640 0.016 0.000 0.296 153 D C 0.198 176.652 176.300 0.257 0.000 1.118 153 D CA 0.452 54.536 54.000 0.139 0.000 0.967 153 D CB 0.932 41.784 40.800 0.086 0.000 1.607 153 D HN 0.177 nan 8.370 nan 0.000 0.493 154 V N 0.951 121.012 119.914 0.245 0.000 2.834 154 V HA 0.488 4.617 4.120 0.016 0.000 0.313 154 V C 0.239 176.407 176.094 0.124 0.000 1.060 154 V CA -1.048 61.407 62.300 0.259 0.000 0.989 154 V CB 1.845 33.736 31.823 0.113 0.000 1.041 154 V HN -0.017 nan 8.190 nan 0.000 0.459 155 L N 3.504 124.678 121.223 -0.082 0.000 2.559 155 L HA 0.288 4.637 4.340 0.016 0.000 0.274 155 L C 0.358 177.001 176.870 -0.377 0.000 1.205 155 L CA 0.884 55.363 54.840 -0.601 0.000 0.907 155 L CB -0.207 41.476 42.059 -0.626 0.000 1.153 155 L HN 0.725 nan 8.230 nan 0.000 0.490 156 K N 4.015 124.173 120.400 -0.404 0.000 2.118 156 K HA 0.532 4.862 4.320 0.016 0.000 0.254 156 K C -0.933 175.416 176.600 -0.418 0.000 0.961 156 K CA -0.443 55.645 56.287 -0.331 0.000 0.876 156 K CB 1.629 33.997 32.500 -0.220 0.000 1.077 156 K HN 0.616 nan 8.250 nan 0.000 0.440 157 c N 1.364 119.613 118.600 -0.585 0.000 2.889 157 c HA 0.663 5.242 4.570 0.016 0.000 0.307 157 c C -1.181 172.576 174.090 -0.555 0.000 1.251 157 c CA -0.843 55.120 56.329 -0.612 0.000 1.593 157 c CB 1.597 43.614 42.510 -0.822 0.000 2.104 157 c HN 0.739 nan 8.230 nan 0.000 0.476 158 L N 2.399 123.505 121.223 -0.195 0.000 2.505 158 L HA 0.556 4.905 4.340 0.016 0.000 0.266 158 L C -0.983 175.972 176.870 0.143 0.000 0.954 158 L CA -0.199 54.672 54.840 0.051 0.000 0.852 158 L CB 1.181 43.284 42.059 0.074 0.000 1.282 158 L HN 0.649 nan 8.230 nan 0.000 0.403 159 K N 3.784 124.338 120.400 0.257 0.000 2.156 159 K HA 0.934 5.264 4.320 0.016 0.000 0.271 159 K C -0.958 175.766 176.600 0.206 0.000 0.995 159 K CA -0.400 56.003 56.287 0.193 0.000 0.890 159 K CB 1.798 34.412 32.500 0.189 0.000 1.073 159 K HN 0.781 nan 8.250 nan 0.000 0.454 160 A N 3.406 126.282 122.820 0.094 0.000 2.605 160 A HA 0.538 4.867 4.320 0.016 0.000 0.294 160 A C -2.913 174.598 177.584 -0.122 0.000 1.062 160 A CA -1.343 50.682 52.037 -0.019 0.000 0.682 160 A CB 1.585 20.560 19.000 -0.041 0.000 1.278 160 A HN 0.458 nan 8.150 nan 0.000 0.410 161 P HA 0.512 nan 4.420 nan 0.000 0.292 161 P C -0.524 176.712 177.300 -0.106 0.000 1.283 161 P CA -0.282 62.729 63.100 -0.149 0.000 0.835 161 P CB 0.866 32.480 31.700 -0.143 0.000 1.017 162 I N 2.910 123.442 120.570 -0.063 0.000 2.683 162 I HA -0.029 4.150 4.170 0.016 0.000 0.286 162 I C 1.090 177.206 176.117 -0.002 0.000 1.175 162 I CA -0.027 61.275 61.300 0.003 0.000 1.429 162 I CB 0.077 37.984 38.000 -0.156 0.000 1.371 162 I HN 0.179 nan 8.210 nan 0.000 0.569 163 L N 5.336 126.594 121.223 0.058 0.000 2.488 163 L HA 0.284 4.633 4.340 0.016 0.000 0.249 163 L C 0.572 177.465 176.870 0.038 0.000 1.151 163 L CA -0.118 54.741 54.840 0.031 0.000 0.806 163 L CB 0.892 42.977 42.059 0.043 0.000 1.261 163 L HN 0.674 nan 8.230 nan 0.000 0.484 164 S N -1.067 114.651 115.700 0.030 0.000 2.537 164 S HA 0.083 4.562 4.470 0.016 0.000 0.275 164 S C 0.902 175.531 174.600 0.049 0.000 1.272 164 S CA -0.544 57.673 58.200 0.029 0.000 1.050 164 S CB 0.799 64.010 63.200 0.018 0.000 0.961 164 S HN 0.648 nan 8.310 nan 0.000 0.496 165 D N 2.907 123.338 120.400 0.052 0.000 2.191 165 D HA -0.268 4.381 4.640 0.016 0.000 0.190 165 D C 1.883 178.219 176.300 0.060 0.000 1.007 165 D CA 2.404 56.442 54.000 0.065 0.000 0.865 165 D CB -0.395 40.435 40.800 0.052 0.000 0.929 165 D HN 0.725 nan 8.370 nan 0.000 0.447 166 S N 0.286 116.013 115.700 0.044 0.000 2.348 166 S HA -0.199 4.281 4.470 0.016 0.000 0.221 166 S C 2.357 176.983 174.600 0.043 0.000 1.033 166 S CA 2.166 60.390 58.200 0.040 0.000 1.010 166 S CB -0.922 62.294 63.200 0.028 0.000 0.891 166 S HN 0.425 nan 8.310 nan 0.000 0.442 167 S N 1.017 116.740 115.700 0.038 0.000 2.382 167 S HA -0.159 4.320 4.470 0.016 0.000 0.228 167 S C 2.127 176.758 174.600 0.051 0.000 1.027 167 S CA 0.907 59.128 58.200 0.035 0.000 0.991 167 S CB -1.506 61.711 63.200 0.027 0.000 0.823 167 S HN 0.684 nan 8.310 nan 0.000 0.469 168 c N 2.261 120.906 118.600 0.075 0.000 2.429 168 c HA 0.001 4.581 4.570 0.016 0.000 0.277 168 c C 2.789 176.972 174.090 0.155 0.000 1.262 168 c CA 1.009 57.408 56.329 0.116 0.000 1.733 168 c CB -1.043 41.529 42.510 0.104 0.000 2.010 168 c HN 0.502 nan 8.230 nan 0.000 0.483 169 K N 0.886 121.356 120.400 0.116 0.000 2.031 169 K HA -0.029 4.301 4.320 0.016 0.000 0.205 169 K C 2.185 178.841 176.600 0.094 0.000 1.049 169 K CA 1.612 57.971 56.287 0.119 0.000 0.939 169 K CB -1.001 31.549 32.500 0.085 0.000 0.717 169 K HN 0.512 nan 8.250 nan 0.000 0.438 170 S N 1.589 117.322 115.700 0.056 0.000 2.387 170 S HA -0.186 4.294 4.470 0.016 0.000 0.230 170 S C 2.147 176.744 174.600 -0.005 0.000 1.035 170 S CA 1.496 59.711 58.200 0.026 0.000 1.014 170 S CB -0.279 62.929 63.200 0.014 0.000 0.836 170 S HN 0.464 nan 8.310 nan 0.000 0.466 171 A N -0.122 122.686 122.820 -0.021 0.000 1.970 171 A HA 0.114 4.444 4.320 0.016 0.000 0.216 171 A C 0.495 177.874 177.584 -0.341 0.000 1.170 171 A CA 0.724 52.653 52.037 -0.179 0.000 0.645 171 A CB -0.233 18.656 19.000 -0.185 0.000 0.816 171 A HN 0.531 nan 8.150 nan 0.000 0.447 172 Y N -0.262 120.076 120.300 0.063 0.000 2.658 172 Y HA 0.343 4.901 4.550 0.013 0.000 0.362 172 Y C -2.698 173.260 175.900 0.097 0.000 1.017 172 Y CA -3.038 55.130 58.100 0.114 0.000 1.134 172 Y CB 0.380 38.968 38.460 0.213 0.000 1.144 172 Y HN 0.111 nan 8.280 nan 0.000 0.655 173 P HA 0.053 nan 4.420 nan 0.000 0.261 173 P C 1.045 178.418 177.300 0.121 0.000 1.183 173 P CA 1.623 64.789 63.100 0.110 0.000 0.761 173 P CB 0.699 32.437 31.700 0.063 0.000 0.785 174 G N 3.064 111.926 108.800 0.103 0.000 2.205 174 G HA2 -0.336 3.634 3.960 0.016 0.000 0.261 174 G HA3 -0.336 3.634 3.960 0.016 0.000 0.261 174 G C 0.853 175.804 174.900 0.085 0.000 0.980 174 G CA 0.263 45.411 45.100 0.079 0.000 0.632 174 G HN 0.555 nan 8.290 nan 0.000 0.533 175 Q N -0.588 119.297 119.800 0.142 0.000 2.281 175 Q HA 0.360 4.710 4.340 0.016 0.000 0.215 175 Q C 0.631 176.746 176.000 0.191 0.000 0.867 175 Q CA -0.039 55.840 55.803 0.126 0.000 0.940 175 Q CB 0.733 29.562 28.738 0.153 0.000 1.111 175 Q HN 0.512 nan 8.270 nan 0.000 0.513 176 I N 2.246 122.930 120.570 0.190 0.000 2.312 176 I HA 0.133 4.313 4.170 0.016 0.000 0.291 176 I C 0.878 177.068 176.117 0.122 0.000 1.031 176 I CA 0.043 61.447 61.300 0.173 0.000 1.293 176 I CB 0.427 38.516 38.000 0.147 0.000 1.403 176 I HN 0.055 nan 8.210 nan 0.000 0.484 177 T N 1.681 116.306 114.554 0.118 0.000 2.880 177 T HA 0.252 4.611 4.350 0.016 0.000 0.279 177 T C 1.222 175.975 174.700 0.089 0.000 0.990 177 T CA -0.130 62.023 62.100 0.088 0.000 0.938 177 T CB 1.098 70.013 68.868 0.080 0.000 1.206 177 T HN 0.556 nan 8.240 nan 0.000 0.573 178 S N -0.006 115.735 115.700 0.068 0.000 2.555 178 S HA -0.000 4.479 4.470 0.016 0.000 0.230 178 S C 0.817 175.464 174.600 0.078 0.000 0.978 178 S CA -0.055 58.182 58.200 0.061 0.000 0.934 178 S CB -0.600 62.617 63.200 0.029 0.000 0.766 178 S HN 0.720 nan 8.310 nan 0.000 0.533 179 N N 0.927 119.690 118.700 0.105 0.000 2.328 179 N HA 0.367 5.116 4.740 0.016 0.000 0.247 179 N C -0.736 174.892 175.510 0.196 0.000 1.165 179 N CA 0.140 53.288 53.050 0.162 0.000 0.873 179 N CB 0.471 39.082 38.487 0.205 0.000 1.125 179 N HN 0.469 nan 8.380 nan 0.000 0.513 180 M N 0.863 120.561 119.600 0.164 0.000 2.393 180 M HA 0.433 4.922 4.480 0.016 0.000 0.299 180 M C -1.341 175.051 176.300 0.154 0.000 1.103 180 M CA -0.909 54.451 55.300 0.100 0.000 0.910 180 M CB 2.260 34.911 32.600 0.085 0.000 1.659 180 M HN -0.016 nan 8.290 nan 0.000 0.445 181 F N -0.080 119.897 119.950 0.045 0.000 2.603 181 F HA 0.839 5.372 4.527 0.010 0.000 0.317 181 F C -1.153 174.667 175.800 0.033 0.000 1.066 181 F CA -1.178 56.844 58.000 0.037 0.000 0.941 181 F CB 0.769 39.796 39.000 0.046 0.000 1.291 181 F HN 0.432 nan 8.300 nan 0.000 0.472 182 c N 2.046 120.747 118.600 0.168 0.000 2.364 182 c HA 0.892 5.472 4.570 0.016 0.000 0.356 182 c C 0.174 174.430 174.090 0.277 0.000 1.201 182 c CA -0.109 56.267 56.329 0.078 0.000 2.227 182 c CB 0.518 43.059 42.510 0.052 0.000 2.387 182 c HN 1.022 nan 8.230 nan 0.000 0.546 183 A N 2.243 125.224 122.820 0.268 0.000 2.499 183 A HA 0.638 4.967 4.320 0.016 0.000 0.280 183 A C -1.507 176.133 177.584 0.093 0.000 1.135 183 A CA -0.326 51.826 52.037 0.192 0.000 0.744 183 A CB 0.268 19.338 19.000 0.117 0.000 1.213 183 A HN 0.786 nan 8.150 nan 0.000 0.434 184 Y N 2.463 122.797 120.300 0.056 0.000 2.353 184 Y HA 0.340 4.895 4.550 0.007 0.000 0.340 184 Y C 0.756 176.675 175.900 0.031 0.000 0.972 184 Y CA -0.660 57.464 58.100 0.040 0.000 1.157 184 Y CB 1.468 39.949 38.460 0.035 0.000 1.157 184 Y HN 0.583 nan 8.280 nan 0.000 0.495 185 L N 4.769 126.063 121.223 0.118 0.000 3.053 185 L HA 0.200 4.550 4.340 0.016 0.000 0.244 185 L C 0.752 177.668 176.870 0.077 0.000 1.430 185 L CA 0.130 55.013 54.840 0.072 0.000 1.143 185 L CB -1.150 40.932 42.059 0.039 0.000 1.539 185 L HN 0.822 nan 8.230 nan 0.000 0.442 186 G N -1.996 106.858 108.800 0.090 0.000 2.673 186 G HA2 0.512 4.482 3.960 0.016 0.000 0.292 186 G HA3 0.512 4.482 3.960 0.016 0.000 0.292 186 G C 0.147 175.076 174.900 0.048 0.000 1.450 186 G CA 0.178 45.321 45.100 0.072 0.000 0.837 186 G HN 0.146 nan 8.290 nan 0.000 0.505 187 G N -0.451 108.375 108.800 0.042 0.000 2.428 187 G HA2 -0.140 3.829 3.960 0.016 0.000 0.199 187 G HA3 -0.140 3.829 3.960 0.016 0.000 0.199 187 G C 0.156 175.064 174.900 0.013 0.000 1.005 187 G CA 0.323 45.429 45.100 0.009 0.000 0.671 187 G HN 0.766 nan 8.290 nan 0.000 0.485 188 K N 0.650 121.085 120.400 0.059 0.000 2.443 188 K HA 0.658 4.988 4.320 0.016 0.000 0.252 188 K C -1.578 175.136 176.600 0.190 0.000 0.933 188 K CA -0.759 55.592 56.287 0.105 0.000 0.792 188 K CB 2.571 35.112 32.500 0.069 0.000 1.185 188 K HN 0.156 nan 8.250 nan 0.000 0.425 189 D N 0.079 120.561 120.400 0.137 0.000 2.769 189 D HA 0.138 4.788 4.640 0.016 0.000 0.309 189 D C -1.078 175.280 176.300 0.096 0.000 1.315 189 D CA -0.288 53.790 54.000 0.130 0.000 0.780 189 D CB 1.364 42.221 40.800 0.096 0.000 1.312 189 D HN 0.432 nan 8.370 nan 0.000 0.437 190 S N -0.613 115.149 115.700 0.103 0.000 2.707 190 S HA 0.801 5.280 4.470 0.016 0.000 0.276 190 S C 0.076 174.705 174.600 0.048 0.000 1.179 190 S CA -0.516 57.731 58.200 0.079 0.000 0.992 190 S CB 1.656 64.932 63.200 0.125 0.000 1.030 190 S HN 0.715 nan 8.310 nan 0.000 0.554 191 c N -0.502 118.127 118.600 0.049 0.000 3.292 191 c HA 0.481 5.060 4.570 0.016 0.000 0.369 191 c C -1.404 172.737 174.090 0.085 0.000 1.664 191 c CA -0.612 55.743 56.329 0.043 0.000 1.204 191 c CB 0.732 43.241 42.510 -0.002 0.000 1.978 191 c HN 1.016 nan 8.230 nan 0.000 0.435 192 Q N 0.819 120.680 119.800 0.101 0.000 2.263 192 Q HA 0.413 4.763 4.340 0.016 0.000 0.289 192 Q C 0.964 177.139 176.000 0.290 0.000 1.061 192 Q CA 1.691 57.610 55.803 0.194 0.000 0.927 192 Q CB 0.116 28.996 28.738 0.237 0.000 1.154 192 Q HN 1.468 nan 8.270 nan 0.000 0.378 193 G N 2.370 111.354 108.800 0.307 0.000 2.213 193 G HA2 -0.248 3.722 3.960 0.016 0.000 0.236 193 G HA3 -0.248 3.722 3.960 0.016 0.000 0.236 193 G C 0.498 175.594 174.900 0.326 0.000 0.991 193 G CA 0.146 45.470 45.100 0.372 0.000 0.629 193 G HN 0.639 nan 8.290 nan 0.000 0.517 194 D N 0.983 121.521 120.400 0.230 0.000 2.333 194 D HA 0.174 4.824 4.640 0.016 0.000 0.208 194 D C 1.521 177.907 176.300 0.143 0.000 0.984 194 D CA 0.797 54.906 54.000 0.181 0.000 0.873 194 D CB 0.004 40.877 40.800 0.123 0.000 0.935 194 D HN 0.377 nan 8.370 nan 0.000 0.521 195 S N -0.559 115.226 115.700 0.142 0.000 2.553 195 S HA 0.207 4.686 4.470 0.016 0.000 0.293 195 S C 1.597 176.187 174.600 -0.016 0.000 1.296 195 S CA 0.964 59.224 58.200 0.100 0.000 1.046 195 S CB 0.670 63.947 63.200 0.127 0.000 0.810 195 S HN 0.488 nan 8.310 nan 0.000 0.505 196 G N 1.671 110.454 108.800 -0.029 0.000 2.234 196 G HA2 -0.212 3.758 3.960 0.016 0.000 0.260 196 G HA3 -0.212 3.758 3.960 0.016 0.000 0.260 196 G C 0.421 175.337 174.900 0.026 0.000 0.987 196 G CA 0.223 45.294 45.100 -0.049 0.000 0.625 196 G HN 1.140 nan 8.290 nan 0.000 0.532 197 G N 0.432 109.273 108.800 0.067 0.000 2.543 197 G HA2 0.708 4.677 3.960 0.016 0.000 0.290 197 G HA3 0.708 4.677 3.960 0.016 0.000 0.290 197 G C -2.066 172.900 174.900 0.110 0.000 1.310 197 G CA -0.511 44.643 45.100 0.090 0.000 1.025 197 G HN 0.306 nan 8.290 nan 0.000 0.502 198 P HA 0.323 nan 4.420 nan 0.000 0.274 198 P C -0.883 176.465 177.300 0.080 0.000 1.231 198 P CA -0.267 62.914 63.100 0.135 0.000 0.790 198 P CB 1.709 33.576 31.700 0.277 0.000 0.951 199 V N 2.864 122.798 119.914 0.035 0.000 2.509 199 V HA 0.196 4.326 4.120 0.016 0.000 0.289 199 V C -0.060 176.022 176.094 -0.019 0.000 1.026 199 V CA -0.583 61.690 62.300 -0.045 0.000 0.872 199 V CB 2.009 33.739 31.823 -0.154 0.000 1.017 199 V HN 0.265 nan 8.190 nan 0.000 0.436 200 V N 3.873 123.773 119.914 -0.024 0.000 2.495 200 V HA 0.561 4.691 4.120 0.016 0.000 0.298 200 V C -0.397 175.667 176.094 -0.050 0.000 1.031 200 V CA -0.303 61.956 62.300 -0.070 0.000 0.871 200 V CB 1.928 33.678 31.823 -0.122 0.000 0.988 200 V HN 0.980 nan 8.190 nan 0.000 0.432 201 c N 3.488 122.046 118.600 -0.069 0.000 2.397 201 c HA 0.762 5.342 4.570 0.016 0.000 0.325 201 c C 0.549 174.602 174.090 -0.062 0.000 1.201 201 c CA -0.802 55.489 56.329 -0.064 0.000 1.377 201 c CB 0.167 42.620 42.510 -0.095 0.000 2.038 201 c HN 1.068 nan 8.230 nan 0.000 0.457 208 K N 0.815 121.152 120.400 -0.106 0.000 2.221 208 K HA 0.517 4.847 4.320 0.016 0.000 0.258 208 K C -0.938 175.591 176.600 -0.117 0.000 0.944 208 K CA -1.002 55.223 56.287 -0.104 0.000 0.823 208 K CB 2.769 35.226 32.500 -0.072 0.000 1.113 208 K HN 0.115 nan 8.250 nan 0.000 0.431 209 L N 4.026 125.179 121.223 -0.116 0.000 2.454 209 L HA 0.039 4.388 4.340 0.016 0.000 0.284 209 L C 0.940 177.806 176.870 -0.007 0.000 1.139 209 L CA 0.726 55.518 54.840 -0.079 0.000 0.911 209 L CB 0.166 42.185 42.059 -0.067 0.000 1.262 209 L HN 0.430 nan 8.230 nan 0.000 0.453 210 Q N 3.390 123.192 119.800 0.003 0.000 2.391 210 Q HA 0.368 4.717 4.340 0.016 0.000 0.211 210 Q C 0.571 176.705 176.000 0.222 0.000 0.908 210 Q CA 0.658 56.482 55.803 0.035 0.000 0.920 210 Q CB 1.030 29.714 28.738 -0.091 0.000 1.056 210 Q HN 0.771 nan 8.270 nan 0.000 0.523 211 G N 0.102 109.050 108.800 0.247 0.000 2.660 211 G HA2 0.672 4.642 3.960 0.016 0.000 0.294 211 G HA3 0.672 4.642 3.960 0.016 0.000 0.294 211 G C -1.278 173.731 174.900 0.183 0.000 1.369 211 G CA -0.552 44.751 45.100 0.338 0.000 0.912 211 G HN 0.013 nan 8.290 nan 0.000 0.479 212 I N 0.639 121.322 120.570 0.189 0.000 2.545 212 I HA 0.269 4.448 4.170 0.016 0.000 0.292 212 I C -0.079 176.173 176.117 0.225 0.000 1.040 212 I CA -1.136 60.256 61.300 0.153 0.000 1.068 212 I CB 2.439 40.485 38.000 0.076 0.000 1.251 212 I HN 0.116 nan 8.210 nan 0.000 0.424 213 V N 4.967 125.020 119.914 0.232 0.000 2.450 213 V HA -0.001 4.128 4.120 0.016 0.000 0.281 213 V C 0.813 176.951 176.094 0.072 0.000 1.019 213 V CA 0.771 63.177 62.300 0.176 0.000 1.062 213 V CB 0.804 32.738 31.823 0.185 0.000 0.979 213 V HN 0.980 nan 8.190 nan 0.000 0.477 214 S N 5.337 120.981 115.700 -0.093 0.000 3.249 214 S HA 0.332 4.812 4.470 0.016 0.000 0.237 214 S C 0.070 174.744 174.600 0.123 0.000 1.007 214 S CA -0.059 58.204 58.200 0.106 0.000 0.811 214 S CB 0.504 63.748 63.200 0.074 0.000 0.832 214 S HN 0.851 nan 8.310 nan 0.000 0.573 215 W N 0.088 121.227 121.300 -0.268 0.000 2.940 215 W HA 0.673 5.347 4.660 0.024 0.000 0.394 215 W C -0.411 175.944 176.519 -0.273 0.000 1.155 215 W CA -0.523 56.669 57.345 -0.255 0.000 1.165 215 W CB 0.386 29.686 29.460 -0.266 0.000 1.492 215 W HN 0.589 nan 8.180 nan 0.000 0.593 216 G N 0.253 109.157 108.800 0.174 0.000 2.368 216 G HA2 0.438 4.408 3.960 0.016 0.000 0.293 216 G HA3 0.438 4.408 3.960 0.016 0.000 0.293 216 G C -1.801 173.268 174.900 0.282 0.000 1.467 216 G CA -0.680 44.425 45.100 0.008 0.000 0.804 216 G HN 0.529 nan 8.290 nan 0.000 0.535 220 c N 1.174 119.807 118.600 0.055 0.000 3.114 220 c HA 0.808 5.387 4.570 0.016 0.000 0.215 220 c C -0.352 173.765 174.090 0.045 0.000 1.759 220 c CA -0.553 55.803 56.329 0.046 0.000 1.455 220 c CB -1.141 41.388 42.510 0.031 0.000 2.528 220 c HN 0.613 nan 8.230 nan 0.000 0.511 221 Q N 0.107 119.935 119.800 0.047 0.000 2.980 221 Q HA 0.077 4.426 4.340 0.016 0.000 0.257 221 Q C -1.265 174.754 176.000 0.030 0.000 0.964 221 Q CA -0.390 55.434 55.803 0.034 0.000 0.850 221 Q CB 0.485 29.242 28.738 0.032 0.000 2.032 221 Q HN 0.543 nan 8.270 nan 0.000 0.542 222 K N 1.679 122.090 120.400 0.018 0.000 2.412 222 K HA 0.127 4.456 4.320 0.016 0.000 0.284 222 K C -0.269 176.324 176.600 -0.011 0.000 1.046 222 K CA 0.493 56.787 56.287 0.012 0.000 0.999 222 K CB 0.095 32.599 32.500 0.008 0.000 0.941 222 K HN 0.609 nan 8.250 nan 0.000 0.474 223 N N 2.349 121.039 118.700 -0.015 0.000 2.800 223 N HA -0.164 4.585 4.740 0.016 0.000 0.250 223 N C -1.391 174.043 175.510 -0.128 0.000 1.078 223 N CA 1.153 54.168 53.050 -0.057 0.000 0.804 223 N CB -0.926 37.515 38.487 -0.077 0.000 1.135 223 N HN 0.550 nan 8.380 nan 0.000 0.565 224 K N 0.034 120.390 120.400 -0.072 0.000 2.762 224 K HA 0.274 4.604 4.320 0.016 0.000 0.180 224 K C -2.388 174.264 176.600 0.086 0.000 1.067 224 K CA -1.262 54.983 56.287 -0.070 0.000 0.973 224 K CB 1.799 34.290 32.500 -0.014 0.000 1.290 224 K HN 0.120 nan 8.250 nan 0.000 0.604 225 P HA 0.057 nan 4.420 nan 0.000 0.275 225 P C 0.239 177.526 177.300 -0.021 0.000 1.270 225 P CA -0.310 62.831 63.100 0.069 0.000 0.791 225 P CB 0.640 32.374 31.700 0.058 0.000 1.089 226 G N -0.956 107.797 108.800 -0.079 0.000 2.527 226 G HA2 0.443 4.413 3.960 0.016 0.000 0.248 226 G HA3 0.443 4.413 3.960 0.016 0.000 0.248 226 G C -0.821 173.693 174.900 -0.644 0.000 1.231 226 G CA -0.325 44.556 45.100 -0.365 0.000 0.838 226 G HN 0.353 nan 8.290 nan 0.000 0.570 227 V N 1.516 120.732 119.914 -1.162 0.000 2.656 227 V HA 0.542 4.671 4.120 0.016 0.000 0.307 227 V C -1.198 174.133 176.094 -1.272 0.000 1.051 227 V CA -0.606 60.984 62.300 -1.183 0.000 0.893 227 V CB 1.527 32.264 31.823 -1.810 0.000 0.999 227 V HN 0.687 nan 8.190 nan 0.000 0.426 228 Y N 0.568 120.414 120.300 -0.757 0.000 2.492 228 Y HA 0.468 5.026 4.550 0.013 0.000 0.346 228 Y C 0.668 176.278 175.900 -0.484 0.000 0.997 228 Y CA -0.875 56.821 58.100 -0.674 0.000 1.025 228 Y CB 2.038 39.876 38.460 -1.037 0.000 1.263 228 Y HN 0.549 nan 8.280 nan 0.000 0.454 229 T N 2.379 116.904 114.554 -0.049 0.000 2.902 229 T HA 0.027 4.386 4.350 0.016 0.000 0.301 229 T C 0.048 174.889 174.700 0.236 0.000 1.012 229 T CA -0.338 61.803 62.100 0.070 0.000 1.151 229 T CB 0.133 69.011 68.868 0.016 0.000 0.946 229 T HN 0.407 nan 8.240 nan 0.000 0.542 230 K N 3.765 124.387 120.400 0.370 0.000 2.220 230 K HA 0.201 4.531 4.320 0.016 0.000 0.283 230 K C 0.988 177.838 176.600 0.416 0.000 1.098 230 K CA -0.327 56.255 56.287 0.491 0.000 0.928 230 K CB -0.146 32.586 32.500 0.387 0.000 1.214 230 K HN 0.390 nan 8.250 nan 0.000 0.442 231 V N 3.747 123.877 119.914 0.361 0.000 2.568 231 V HA -0.332 3.798 4.120 0.016 0.000 0.253 231 V C 2.221 178.478 176.094 0.272 0.000 1.072 231 V CA 1.836 64.336 62.300 0.333 0.000 1.084 231 V CB -0.964 30.981 31.823 0.204 0.000 0.676 231 V HN 1.038 nan 8.190 nan 0.000 0.469 232 c N 0.053 118.743 118.600 0.150 0.000 2.422 232 c HA -0.066 4.513 4.570 0.016 0.000 0.286 232 c C 2.230 176.334 174.090 0.024 0.000 1.412 232 c CA 0.561 56.931 56.329 0.067 0.000 1.786 232 c CB -1.692 40.826 42.510 0.012 0.000 1.835 232 c HN 0.558 nan 8.230 nan 0.000 0.533 233 N N -0.008 118.675 118.700 -0.028 0.000 2.457 233 N HA 0.060 4.810 4.740 0.016 0.000 0.180 233 N C 0.895 176.120 175.510 -0.474 0.000 1.050 233 N CA 0.998 53.867 53.050 -0.302 0.000 0.906 233 N CB -0.337 37.859 38.487 -0.486 0.000 0.968 233 N HN 0.760 nan 8.380 nan 0.000 0.445 234 Y N -1.177 119.181 120.300 0.097 0.000 2.445 234 Y HA 0.249 4.807 4.550 0.014 0.000 0.247 234 Y C 1.887 177.925 175.900 0.230 0.000 1.129 234 Y CA -0.246 57.971 58.100 0.194 0.000 1.251 234 Y CB 0.122 38.709 38.460 0.211 0.000 1.176 234 Y HN -0.212 nan 8.280 nan 0.000 0.522 235 V N -0.470 119.575 119.914 0.220 0.000 2.317 235 V HA -0.365 3.764 4.120 0.016 0.000 0.251 235 V C 2.499 178.648 176.094 0.092 0.000 1.065 235 V CA 2.444 64.821 62.300 0.128 0.000 1.049 235 V CB -0.721 31.142 31.823 0.066 0.000 0.651 235 V HN 0.484 nan 8.190 nan 0.000 0.450 236 S N -1.517 114.246 115.700 0.104 0.000 2.355 236 S HA -0.260 4.219 4.470 0.016 0.000 0.222 236 S C 1.651 176.323 174.600 0.120 0.000 1.031 236 S CA 1.888 60.138 58.200 0.082 0.000 0.993 236 S CB -0.476 62.771 63.200 0.078 0.000 0.859 236 S HN 0.750 nan 8.310 nan 0.000 0.453 237 W N 2.170 123.507 121.300 0.062 0.000 2.355 237 W HA -0.063 4.606 4.660 0.015 0.000 0.309 237 W C 1.681 178.213 176.519 0.022 0.000 1.206 237 W CA 1.514 58.907 57.345 0.080 0.000 1.284 237 W CB -0.609 28.983 29.460 0.221 0.000 1.145 237 W HN 0.292 nan 8.180 nan 0.000 0.502 238 I N 0.959 121.442 120.570 -0.146 0.000 2.069 238 I HA -0.386 3.793 4.170 0.016 0.000 0.237 238 I C 2.425 178.287 176.117 -0.425 0.000 1.053 238 I CA 1.967 63.012 61.300 -0.426 0.000 1.311 238 I CB -0.989 36.934 38.000 -0.127 0.000 1.030 238 I HN -0.105 nan 8.210 nan 0.000 0.398 239 K N 0.740 121.005 120.400 -0.225 0.000 2.059 239 K HA -0.266 4.063 4.320 0.016 0.000 0.212 239 K C 2.141 178.602 176.600 -0.232 0.000 1.050 239 K CA 1.768 57.932 56.287 -0.204 0.000 0.927 239 K CB -0.344 32.094 32.500 -0.103 0.000 0.714 239 K HN 0.311 nan 8.250 nan 0.000 0.447 240 Q N -0.964 118.714 119.800 -0.204 0.000 2.119 240 Q HA -0.082 4.267 4.340 0.016 0.000 0.201 240 Q C 1.956 177.802 176.000 -0.257 0.000 0.972 240 Q CA 1.825 57.524 55.803 -0.173 0.000 0.847 240 Q CB 0.046 28.728 28.738 -0.093 0.000 0.903 240 Q HN 0.311 nan 8.270 nan 0.000 0.433 241 T N 0.521 114.809 114.554 -0.443 0.000 2.701 241 T HA -0.110 4.249 4.350 0.016 0.000 0.263 241 T C 1.568 175.951 174.700 -0.529 0.000 1.040 241 T CA 0.968 62.760 62.100 -0.513 0.000 1.147 241 T CB -0.119 68.235 68.868 -0.857 0.000 0.865 241 T HN 0.084 nan 8.240 nan 0.000 0.426 242 I N 1.930 122.054 120.570 -0.744 0.000 2.264 242 I HA -0.089 4.091 4.170 0.016 0.000 0.248 242 I C 2.656 178.593 176.117 -0.300 0.000 1.111 242 I CA 0.459 61.280 61.300 -0.798 0.000 1.382 242 I CB -1.132 36.375 38.000 -0.821 0.000 1.060 242 I HN 0.181 nan 8.210 nan 0.000 0.418 243 A N -1.350 121.338 122.820 -0.220 0.000 2.015 243 A HA -0.072 4.258 4.320 0.016 0.000 0.219 243 A C 2.291 179.845 177.584 -0.049 0.000 1.163 243 A CA 1.681 53.657 52.037 -0.102 0.000 0.646 243 A CB -0.454 18.493 19.000 -0.088 0.000 0.806 243 A HN 0.355 nan 8.150 nan 0.000 0.448 244 S N -0.495 115.170 115.700 -0.058 0.000 2.602 244 S HA 0.275 4.754 4.470 0.016 0.000 0.240 244 S C -0.276 174.351 174.600 0.045 0.000 0.992 244 S CA -0.427 57.768 58.200 -0.008 0.000 0.971 244 S CB -0.217 62.971 63.200 -0.021 0.000 0.855 244 S HN 0.682 nan 8.310 nan 0.000 0.481 245 N N 0.000 118.774 118.700 0.124 0.000 1.763 245 N HA 0.000 4.750 4.740 0.016 0.000 0.220 245 N CA 0.000 53.197 53.050 0.245 0.000 0.885 245 N CB 0.000 38.689 38.487 0.337 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667