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 3it3_1_B DATA FIRST_RESID 5 DATA SEQUENCE SSKLIFVSMI TRHGDRAPFA NIENANYSWG TELSELTPIG MNQEYNLGLQ DATA SEQUENCE LRKRYIDKFG LLPEHYVDQS IYVLSSHTNR TVVSAQSLLM GLYPAGTGPL DATA SEQUENCE IXXXDPAIKD RFQPIPIMTL SADSRLIQFP YEQYLAVLKK YVYNSPEWQN DATA SEQUENCE KTKEAAPNFA KWQQILGNRI SGLNDVITVG DVLIVAQAHG KPLPKGLSQE DATA SEQUENCE DADQIIALTD WGLAQQFKSQ KVSYIMGGKL TNRMIEDLNN AVNGKSKYKM DATA SEQUENCE TYYSGHALTL LEVMGTLGVP LDTAPGYASN LEMELYKDGD IYTVKLRYNG DATA SEQUENCE KYVKLPIMDK NNSCSLDALN KYMQSINEKF QKHHHHHH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.623 174.600 0.038 0.000 1.055 5 S CA 0.000 58.215 58.200 0.025 0.000 1.107 5 S CB 0.000 63.209 63.200 0.014 0.000 0.593 6 S N 1.938 117.668 115.700 0.050 0.000 2.562 6 S HA 0.670 5.139 4.470 -0.001 0.000 0.275 6 S C -0.406 174.307 174.600 0.189 0.000 1.281 6 S CA 0.371 58.623 58.200 0.087 0.000 1.045 6 S CB 0.623 63.852 63.200 0.048 0.000 0.962 6 S HN 1.038 nan 8.310 nan 0.000 0.503 7 K N 3.193 123.722 120.400 0.214 0.000 2.324 7 K HA 0.639 4.959 4.320 -0.001 0.000 0.253 7 K C -0.846 175.875 176.600 0.201 0.000 0.932 7 K CA -0.821 55.605 56.287 0.232 0.000 0.799 7 K CB 1.213 33.796 32.500 0.139 0.000 1.154 7 K HN 0.698 nan 8.250 nan 0.000 0.425 8 L N 3.322 124.601 121.223 0.095 0.000 2.477 8 L HA 0.360 4.699 4.340 -0.001 0.000 0.272 8 L C 0.941 177.739 176.870 -0.121 0.000 1.157 8 L CA 0.085 54.722 54.840 -0.338 0.000 0.889 8 L CB 0.120 41.867 42.059 -0.520 0.000 1.158 8 L HN 0.816 nan 8.230 nan 0.000 0.473 9 I N 2.068 122.581 120.570 -0.095 0.000 4.288 9 I HA 0.467 4.636 4.170 -0.001 0.000 0.331 9 I C -0.198 176.000 176.117 0.135 0.000 1.322 9 I CA -0.277 61.053 61.300 0.051 0.000 1.149 9 I CB 0.338 38.410 38.000 0.121 0.000 1.112 9 I HN 0.452 nan 8.210 nan 0.000 0.403 10 F N 0.835 120.704 119.950 -0.136 0.000 2.688 10 F HA 0.707 5.233 4.527 -0.001 0.000 0.308 10 F C -1.978 173.711 175.800 -0.186 0.000 1.117 10 F CA -0.778 57.157 58.000 -0.109 0.000 0.976 10 F CB 1.810 40.787 39.000 -0.039 0.000 1.291 10 F HN -0.313 nan 8.300 nan 0.000 0.439 11 V N 3.418 122.662 119.914 -1.116 0.000 2.760 11 V HA 0.591 4.711 4.120 -0.001 0.000 0.309 11 V C -0.867 174.664 176.094 -0.937 0.000 1.077 11 V CA -0.767 61.043 62.300 -0.816 0.000 0.910 11 V CB 1.901 33.226 31.823 -0.831 0.000 1.008 11 V HN 0.791 nan 8.190 nan 0.000 0.424 12 S N 5.171 120.676 115.700 -0.324 0.000 2.454 12 S HA 0.819 5.289 4.470 -0.001 0.000 0.306 12 S C -0.705 173.896 174.600 0.003 0.000 1.100 12 S CA -0.514 57.653 58.200 -0.054 0.000 1.087 12 S CB 0.933 64.302 63.200 0.282 0.000 1.019 12 S HN 0.749 nan 8.310 nan 0.000 0.480 13 M N 5.585 125.216 119.600 0.051 0.000 2.464 13 M HA 0.617 5.097 4.480 -0.001 0.000 0.308 13 M C -1.949 174.505 176.300 0.257 0.000 1.127 13 M CA -0.643 54.695 55.300 0.064 0.000 0.913 13 M CB 1.377 33.902 32.600 -0.124 0.000 1.689 13 M HN 0.614 nan 8.290 nan 0.000 0.445 14 I N 2.791 123.486 120.570 0.209 0.000 2.474 14 I HA 0.506 4.675 4.170 -0.001 0.000 0.294 14 I C -0.191 176.032 176.117 0.177 0.000 1.005 14 I CA -0.640 60.810 61.300 0.250 0.000 1.113 14 I CB 2.440 40.545 38.000 0.175 0.000 1.289 14 I HN 0.726 nan 8.210 nan 0.000 0.436 15 T N 2.321 117.020 114.554 0.241 0.000 2.912 15 T HA 0.537 4.886 4.350 -0.001 0.000 0.288 15 T C -0.382 174.351 174.700 0.055 0.000 1.030 15 T CA -0.948 61.226 62.100 0.123 0.000 1.020 15 T CB 2.058 71.019 68.868 0.155 0.000 1.056 15 T HN 0.595 nan 8.240 nan 0.000 0.480 16 R N 1.031 121.520 120.500 -0.018 0.000 2.459 16 R HA 0.348 4.687 4.340 -0.001 0.000 0.281 16 R C 0.451 176.683 176.300 -0.113 0.000 1.050 16 R CA -0.537 55.489 56.100 -0.124 0.000 1.055 16 R CB 0.378 30.575 30.300 -0.172 0.000 1.045 16 R HN 0.994 nan 8.270 nan 0.000 0.495 17 H N 0.761 119.821 119.070 -0.017 0.000 2.767 17 H HA 0.307 4.862 4.556 -0.001 0.000 0.380 17 H C 0.493 175.849 175.328 0.047 0.000 1.409 17 H CA -0.107 55.931 56.048 -0.017 0.000 1.463 17 H CB 0.124 29.839 29.762 -0.078 0.000 1.514 17 H HN 0.702 nan 8.280 nan 0.000 0.619 18 G N -1.068 107.848 108.800 0.193 0.000 2.543 18 G HA2 0.083 4.042 3.960 -0.001 0.000 0.290 18 G HA3 0.083 4.042 3.960 -0.001 0.000 0.290 18 G C -0.540 174.188 174.900 -0.286 0.000 1.310 18 G CA -0.392 44.721 45.100 0.022 0.000 1.025 18 G HN 0.926 nan 8.290 nan 0.000 0.502 19 D N -0.005 119.935 120.400 -0.767 0.000 2.648 19 D HA 0.023 4.662 4.640 -0.001 0.000 0.229 19 D C 0.493 176.412 176.300 -0.634 0.000 1.119 19 D CA 0.627 53.831 54.000 -1.326 0.000 0.850 19 D CB 0.451 40.859 40.800 -0.652 0.000 1.169 19 D HN 0.503 nan 8.370 nan 0.000 0.489 20 R N 1.535 121.698 120.500 -0.562 0.000 2.888 20 R HA 0.749 5.088 4.340 -0.001 0.000 0.264 20 R C -0.734 175.335 176.300 -0.386 0.000 1.045 20 R CA -1.136 54.751 56.100 -0.356 0.000 0.962 20 R CB 0.880 30.971 30.300 -0.350 0.000 1.210 20 R HN 0.245 nan 8.270 nan 0.000 0.479 21 A N 1.377 123.915 122.820 -0.469 0.000 2.346 21 A HA 0.491 4.810 4.320 -0.001 0.000 0.252 21 A C -2.139 175.017 177.584 -0.712 0.000 1.089 21 A CA -1.320 50.290 52.037 -0.711 0.000 0.797 21 A CB -0.378 18.285 19.000 -0.562 0.000 1.047 21 A HN 0.617 nan 8.150 nan 0.000 0.494 22 P HA 0.299 nan 4.420 nan 0.000 0.275 22 P C 0.008 177.037 177.300 -0.452 0.000 1.266 22 P CA -0.153 62.649 63.100 -0.498 0.000 0.793 22 P CB 0.221 31.723 31.700 -0.331 0.000 1.074 23 F N -0.667 119.225 119.950 -0.097 0.000 2.473 23 F HA 0.273 4.799 4.527 -0.001 0.000 0.294 23 F C 1.460 177.252 175.800 -0.012 0.000 1.103 23 F CA 0.717 58.676 58.000 -0.068 0.000 1.442 23 F CB -0.280 38.659 39.000 -0.101 0.000 1.097 23 F HN 0.217 nan 8.300 nan 0.000 0.547 24 A N -0.450 122.488 122.820 0.198 0.000 2.346 24 A HA 0.612 4.931 4.320 -0.001 0.000 0.313 24 A C -0.626 177.073 177.584 0.191 0.000 1.140 24 A CA -0.750 51.392 52.037 0.175 0.000 0.826 24 A CB 0.780 19.881 19.000 0.168 0.000 1.332 24 A HN 0.027 nan 8.150 nan 0.000 0.457 25 N N 0.088 118.900 118.700 0.187 0.000 2.370 25 N HA 0.426 5.165 4.740 -0.001 0.000 0.303 25 N C -1.062 174.557 175.510 0.182 0.000 1.103 25 N CA -0.270 52.912 53.050 0.221 0.000 0.848 25 N CB 1.677 40.267 38.487 0.172 0.000 1.235 25 N HN 0.556 nan 8.380 nan 0.000 0.496 26 I N 1.845 122.541 120.570 0.211 0.000 2.452 26 I HA -0.004 4.165 4.170 -0.001 0.000 0.287 26 I C 1.708 177.868 176.117 0.071 0.000 1.079 26 I CA 0.059 61.443 61.300 0.142 0.000 1.387 26 I CB 0.735 38.838 38.000 0.171 0.000 1.404 26 I HN 0.455 nan 8.210 nan 0.000 0.522 27 E N 3.975 124.209 120.200 0.056 0.000 2.110 27 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 27 E C 0.676 177.275 176.600 -0.002 0.000 0.988 27 E CA 1.086 57.505 56.400 0.032 0.000 0.804 27 E CB 0.046 29.769 29.700 0.037 0.000 0.745 27 E HN 0.579 nan 8.360 nan 0.000 0.458 28 N N -0.088 118.606 118.700 -0.011 0.000 2.276 28 N HA 0.154 4.894 4.740 -0.001 0.000 0.212 28 N C -0.619 174.831 175.510 -0.101 0.000 1.127 28 N CA 0.113 53.141 53.050 -0.037 0.000 0.834 28 N CB 1.001 39.481 38.487 -0.010 0.000 1.014 28 N HN 0.027 nan 8.380 nan 0.000 0.491 29 A N 0.103 122.826 122.820 -0.161 0.000 2.386 29 A HA 0.621 4.941 4.320 -0.001 0.000 0.308 29 A C -0.064 177.315 177.584 -0.343 0.000 1.128 29 A CA -0.660 51.157 52.037 -0.366 0.000 0.789 29 A CB 1.093 19.686 19.000 -0.678 0.000 1.325 29 A HN 0.079 nan 8.150 nan 0.000 0.437 30 N N 0.551 118.988 118.700 -0.437 0.000 2.598 30 N HA 0.197 4.937 4.740 -0.001 0.000 0.309 30 N C -1.523 173.805 175.510 -0.304 0.000 1.645 30 N CA 0.077 52.959 53.050 -0.281 0.000 0.936 30 N CB 0.281 38.657 38.487 -0.186 0.000 1.323 30 N HN 0.559 nan 8.380 nan 0.000 0.497 31 Y N 0.975 121.097 120.300 -0.297 0.000 2.497 31 Y HA 0.081 4.630 4.550 -0.001 0.000 0.334 31 Y C 1.230 176.669 175.900 -0.769 0.000 1.199 31 Y CA -0.143 57.586 58.100 -0.619 0.000 1.425 31 Y CB 0.676 38.588 38.460 -0.914 0.000 1.291 31 Y HN -0.066 nan 8.280 nan 0.000 0.562 32 S N 3.256 118.606 115.700 -0.584 0.000 2.498 32 S HA 0.297 4.767 4.470 -0.001 0.000 0.317 32 S C -0.153 174.136 174.600 -0.518 0.000 1.090 32 S CA -0.769 57.148 58.200 -0.471 0.000 1.089 32 S CB 0.224 63.294 63.200 -0.216 0.000 0.997 32 S HN 0.728 nan 8.310 nan 0.000 0.470 33 W N 3.305 124.567 121.300 -0.063 0.000 2.704 33 W HA 0.298 4.957 4.660 -0.002 0.000 0.266 33 W C 1.975 178.405 176.519 -0.149 0.000 1.266 33 W CA -0.075 57.173 57.345 -0.163 0.000 1.377 33 W CB 0.082 29.424 29.460 -0.196 0.000 1.082 33 W HN 0.984 nan 8.180 nan 0.000 0.608 34 G N 0.005 108.860 108.800 0.091 0.000 2.217 34 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 34 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 34 G C 0.161 175.083 174.900 0.038 0.000 0.990 34 G CA 0.599 45.727 45.100 0.046 0.000 0.627 34 G HN 0.150 nan 8.290 nan 0.000 0.522 35 T N 0.767 115.354 114.554 0.055 0.000 2.883 35 T HA 0.592 4.941 4.350 -0.001 0.000 0.296 35 T C -0.665 174.047 174.700 0.020 0.000 1.117 35 T CA -0.899 61.205 62.100 0.007 0.000 1.006 35 T CB 2.357 71.197 68.868 -0.045 0.000 1.191 35 T HN 0.195 nan 8.240 nan 0.000 0.508 36 E N 1.183 121.374 120.200 -0.015 0.000 2.404 36 E HA 0.194 4.544 4.350 -0.001 0.000 0.261 36 E C 0.200 176.759 176.600 -0.068 0.000 1.074 36 E CA -0.254 56.137 56.400 -0.014 0.000 0.917 36 E CB 0.475 30.161 29.700 -0.024 0.000 0.965 36 E HN 0.459 nan 8.360 nan 0.000 0.433 37 L N 1.922 123.115 121.223 -0.050 0.000 2.593 37 L HA -0.197 4.142 4.340 -0.001 0.000 0.287 37 L C 1.363 178.087 176.870 -0.242 0.000 1.243 37 L CA 1.075 55.830 54.840 -0.140 0.000 0.890 37 L CB -0.297 41.734 42.059 -0.047 0.000 1.134 37 L HN 0.915 nan 8.230 nan 0.000 0.502 38 S N -0.040 115.381 115.700 -0.466 0.000 2.929 38 S HA -0.189 4.280 4.470 -0.001 0.000 0.271 38 S C 0.279 174.634 174.600 -0.408 0.000 1.295 38 S CA 1.123 58.942 58.200 -0.636 0.000 1.277 38 S CB -1.341 61.532 63.200 -0.546 0.000 1.557 38 S HN 0.745 nan 8.310 nan 0.000 0.666 39 E N 0.875 120.899 120.200 -0.293 0.000 2.349 39 E HA 0.503 4.852 4.350 -0.001 0.000 0.265 39 E C 0.256 176.707 176.600 -0.249 0.000 1.064 39 E CA -0.724 55.541 56.400 -0.225 0.000 0.886 39 E CB 0.887 30.498 29.700 -0.148 0.000 1.036 39 E HN 0.453 nan 8.360 nan 0.000 0.413 40 L N 2.362 123.455 121.223 -0.217 0.000 2.455 40 L HA 0.008 4.347 4.340 -0.001 0.000 0.272 40 L C 0.614 177.397 176.870 -0.145 0.000 1.174 40 L CA 0.482 55.206 54.840 -0.194 0.000 0.869 40 L CB 0.335 42.302 42.059 -0.153 0.000 1.130 40 L HN 0.560 nan 8.230 nan 0.000 0.474 41 T N 2.087 116.561 114.554 -0.135 0.000 2.847 41 T HA 0.415 4.764 4.350 -0.001 0.000 0.279 41 T C -1.829 172.842 174.700 -0.049 0.000 0.984 41 T CA -1.524 60.536 62.100 -0.065 0.000 0.988 41 T CB 0.898 69.778 68.868 0.019 0.000 1.040 41 T HN 0.475 nan 8.240 nan 0.000 0.528 42 P HA -0.045 nan 4.420 nan 0.000 0.216 42 P C 1.534 178.816 177.300 -0.030 0.000 1.150 42 P CA 0.365 63.449 63.100 -0.026 0.000 0.837 42 P CB -0.084 31.610 31.700 -0.009 0.000 0.786 43 I N -0.312 120.244 120.570 -0.024 0.000 2.315 43 I HA -0.091 4.079 4.170 -0.001 0.000 0.248 43 I C 2.083 178.154 176.117 -0.075 0.000 1.117 43 I CA 1.593 62.861 61.300 -0.054 0.000 1.404 43 I CB -1.233 36.708 38.000 -0.099 0.000 1.071 43 I HN -0.120 nan 8.210 nan 0.000 0.419 44 G N 0.018 108.753 108.800 -0.109 0.000 2.422 44 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 44 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 44 G C 1.669 176.532 174.900 -0.062 0.000 1.146 44 G CA 0.967 45.989 45.100 -0.131 0.000 0.769 44 G HN 0.387 nan 8.290 nan 0.000 0.547 45 M N 0.432 120.001 119.600 -0.053 0.000 2.117 45 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 45 M C 2.428 178.738 176.300 0.017 0.000 1.065 45 M CA 1.296 56.578 55.300 -0.031 0.000 1.114 45 M CB -0.437 32.129 32.600 -0.057 0.000 1.361 45 M HN 0.291 nan 8.290 nan 0.000 0.408 46 N N 0.279 118.988 118.700 0.014 0.000 2.166 46 N HA -0.193 4.546 4.740 -0.001 0.000 0.186 46 N C 1.644 177.207 175.510 0.088 0.000 1.019 46 N CA 1.419 54.516 53.050 0.079 0.000 0.856 46 N CB 0.030 38.540 38.487 0.038 0.000 0.993 46 N HN 0.516 nan 8.380 nan 0.000 0.426 47 Q N 0.138 119.953 119.800 0.025 0.000 2.084 47 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 47 Q C 1.763 177.766 176.000 0.005 0.000 0.978 47 Q CA 1.118 56.925 55.803 0.007 0.000 0.844 47 Q CB 0.069 28.805 28.738 -0.003 0.000 0.898 47 Q HN 0.374 nan 8.270 nan 0.000 0.426 48 E N -0.088 120.125 120.200 0.022 0.000 2.072 48 E HA -0.174 4.175 4.350 -0.001 0.000 0.190 48 E C 1.787 178.402 176.600 0.027 0.000 0.982 48 E CA 0.782 57.193 56.400 0.018 0.000 0.803 48 E CB -0.292 29.427 29.700 0.032 0.000 0.755 48 E HN 0.415 nan 8.360 nan 0.000 0.453 49 Y N 2.825 123.091 120.300 -0.056 0.000 2.128 49 Y HA -0.206 4.343 4.550 -0.000 0.000 0.284 49 Y C 1.856 177.718 175.900 -0.062 0.000 1.154 49 Y CA 1.682 59.745 58.100 -0.061 0.000 1.149 49 Y CB -0.361 38.063 38.460 -0.060 0.000 0.976 49 Y HN -0.027 nan 8.280 nan 0.000 0.505 50 N N 0.477 119.040 118.700 -0.229 0.000 2.166 50 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 50 N C 1.890 177.256 175.510 -0.240 0.000 1.019 50 N CA 1.410 54.279 53.050 -0.302 0.000 0.856 50 N CB -0.576 37.833 38.487 -0.131 0.000 0.993 50 N HN 0.443 nan 8.380 nan 0.000 0.426 51 L N 1.209 122.336 121.223 -0.161 0.000 2.046 51 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 51 L C 2.101 178.865 176.870 -0.177 0.000 1.077 51 L CA 1.813 56.564 54.840 -0.148 0.000 0.747 51 L CB -1.191 40.800 42.059 -0.113 0.000 0.896 51 L HN 0.106 nan 8.230 nan 0.000 0.432 52 G N -0.229 108.459 108.800 -0.188 0.000 2.440 52 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 52 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 52 G C 1.620 176.379 174.900 -0.236 0.000 1.154 52 G CA 1.216 46.201 45.100 -0.193 0.000 0.767 52 G HN 0.460 nan 8.290 nan 0.000 0.552 53 L N -0.231 120.794 121.223 -0.330 0.000 2.083 53 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 53 L C 3.167 179.904 176.870 -0.221 0.000 1.083 53 L CA 1.331 55.987 54.840 -0.306 0.000 0.752 53 L CB -0.472 41.351 42.059 -0.394 0.000 0.899 53 L HN 0.292 nan 8.230 nan 0.000 0.433 54 Q N -0.152 119.525 119.800 -0.204 0.000 2.084 54 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 54 Q C 2.345 178.245 176.000 -0.166 0.000 0.978 54 Q CA 1.272 56.972 55.803 -0.172 0.000 0.844 54 Q CB -0.138 28.506 28.738 -0.157 0.000 0.898 54 Q HN 0.494 nan 8.270 nan 0.000 0.426 55 L N 0.118 121.254 121.223 -0.145 0.000 2.141 55 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 55 L C 2.592 179.416 176.870 -0.077 0.000 1.094 55 L CA 0.961 55.754 54.840 -0.078 0.000 0.763 55 L CB -0.317 41.723 42.059 -0.031 0.000 0.908 55 L HN 0.173 nan 8.230 nan 0.000 0.437 56 R N 0.807 121.221 120.500 -0.144 0.000 2.073 56 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 56 R C 2.245 178.463 176.300 -0.137 0.000 1.134 56 R CA 1.422 57.420 56.100 -0.169 0.000 0.952 56 R CB -0.002 30.162 30.300 -0.226 0.000 0.850 56 R HN 0.239 nan 8.270 nan 0.000 0.433 57 K N -0.212 120.099 120.400 -0.148 0.000 2.147 57 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 57 K C 2.281 178.786 176.600 -0.158 0.000 1.049 57 K CA 1.501 57.704 56.287 -0.141 0.000 0.936 57 K CB -0.105 32.311 32.500 -0.141 0.000 0.722 57 K HN 0.182 nan 8.250 nan 0.000 0.446 58 R N -0.130 120.246 120.500 -0.206 0.000 2.052 58 R HA -0.070 4.270 4.340 -0.001 0.000 0.224 58 R C 1.564 177.759 176.300 -0.175 0.000 1.149 58 R CA 1.220 57.140 56.100 -0.301 0.000 0.962 58 R CB -0.053 29.917 30.300 -0.550 0.000 0.856 58 R HN 0.122 nan 8.270 nan 0.000 0.433 59 Y N -0.275 120.084 120.300 0.098 0.000 2.510 59 Y HA 0.189 4.738 4.550 -0.002 0.000 0.273 59 Y C 1.648 177.591 175.900 0.071 0.000 1.119 59 Y CA 0.243 58.414 58.100 0.119 0.000 1.286 59 Y CB 0.289 38.747 38.460 -0.003 0.000 1.061 59 Y HN 0.077 nan 8.280 nan 0.000 0.542 60 I N -0.953 119.681 120.570 0.106 0.000 2.962 60 I HA -0.099 4.070 4.170 -0.001 0.000 0.246 60 I C 1.606 177.736 176.117 0.021 0.000 1.091 60 I CA 0.583 61.911 61.300 0.046 0.000 1.469 60 I CB -0.025 37.943 38.000 -0.053 0.000 1.324 60 I HN -0.078 nan 8.210 nan 0.000 0.461 61 D N 1.244 121.624 120.400 -0.034 0.000 2.097 61 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 61 D C 1.959 178.218 176.300 -0.067 0.000 0.984 61 D CA 1.381 55.349 54.000 -0.052 0.000 0.826 61 D CB -0.081 40.672 40.800 -0.080 0.000 0.973 61 D HN 0.211 nan 8.370 nan 0.000 0.460 62 K N -0.502 119.828 120.400 -0.116 0.000 2.029 62 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 62 K C 1.912 178.364 176.600 -0.246 0.000 1.042 62 K CA 0.706 56.846 56.287 -0.244 0.000 0.949 62 K CB -0.095 32.158 32.500 -0.411 0.000 0.740 62 K HN -0.027 nan 8.250 nan 0.000 0.442 63 F N 0.290 120.245 119.950 0.008 0.000 2.569 63 F HA 0.245 4.771 4.527 -0.002 0.000 0.295 63 F C 1.426 177.267 175.800 0.068 0.000 1.115 63 F CA 0.867 58.907 58.000 0.066 0.000 1.450 63 F CB 0.252 39.325 39.000 0.122 0.000 1.107 63 F HN 0.398 nan 8.300 nan 0.000 0.563 64 G N 1.034 109.964 108.800 0.215 0.000 2.203 64 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.263 64 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.263 64 G C 1.143 176.139 174.900 0.160 0.000 1.012 64 G CA 0.610 45.800 45.100 0.150 0.000 0.749 64 G HN 0.429 nan 8.290 nan 0.000 0.512 65 L N -0.807 120.534 121.223 0.197 0.000 2.017 65 L HA 0.353 4.693 4.340 -0.001 0.000 0.208 65 L C 1.411 178.349 176.870 0.112 0.000 1.073 65 L CA 1.735 56.652 54.840 0.129 0.000 0.745 65 L CB -0.099 42.011 42.059 0.085 0.000 0.894 65 L HN 0.390 nan 8.230 nan 0.000 0.432 66 L N 0.644 121.948 121.223 0.136 0.000 2.334 66 L HA 0.456 4.795 4.340 -0.001 0.000 0.272 66 L C -2.122 174.845 176.870 0.162 0.000 1.020 66 L CA -2.128 52.808 54.840 0.159 0.000 0.812 66 L CB 1.298 43.477 42.059 0.200 0.000 1.264 66 L HN -0.004 nan 8.230 nan 0.000 0.439 67 P HA 0.182 nan 4.420 nan 0.000 0.278 67 P C -0.328 177.113 177.300 0.235 0.000 1.266 67 P CA -0.458 62.752 63.100 0.183 0.000 0.807 67 P CB 0.999 32.799 31.700 0.167 0.000 1.094 68 E N -1.167 119.110 120.200 0.129 0.000 2.208 68 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 68 E C 0.284 176.864 176.600 -0.033 0.000 0.988 68 E CA 0.899 57.280 56.400 -0.032 0.000 0.828 68 E CB -0.113 29.477 29.700 -0.184 0.000 0.763 68 E HN 0.506 nan 8.360 nan 0.000 0.478 69 H N -0.689 118.570 119.070 0.315 0.000 2.466 69 H HA 0.086 4.641 4.556 -0.002 0.000 0.338 69 H C -0.981 174.406 175.328 0.098 0.000 1.091 69 H CA -0.935 55.266 56.048 0.255 0.000 1.207 69 H CB 0.767 30.607 29.762 0.129 0.000 1.466 69 H HN 0.036 nan 8.280 nan 0.000 0.493 70 Y N 2.739 122.889 120.300 -0.250 0.000 2.620 70 Y HA 0.030 4.578 4.550 -0.002 0.000 0.330 70 Y C -0.388 175.386 175.900 -0.211 0.000 1.186 70 Y CA 0.014 57.722 58.100 -0.653 0.000 1.467 70 Y CB 0.371 38.322 38.460 -0.847 0.000 1.262 70 Y HN 0.301 nan 8.280 nan 0.000 0.550 71 V N 7.252 126.606 119.914 -0.934 0.000 2.383 71 V HA 0.111 4.230 4.120 -0.001 0.000 0.275 71 V C -0.291 175.220 176.094 -0.970 0.000 1.036 71 V CA -1.053 60.851 62.300 -0.660 0.000 0.889 71 V CB 1.039 32.658 31.823 -0.339 0.000 0.985 71 V HN 0.702 nan 8.190 nan 0.000 0.459 72 D N 4.506 124.629 120.400 -0.463 0.000 2.455 72 D HA 0.098 4.737 4.640 -0.001 0.000 0.241 72 D C 0.866 177.094 176.300 -0.119 0.000 1.138 72 D CA 0.522 54.407 54.000 -0.192 0.000 0.877 72 D CB 0.577 41.376 40.800 -0.002 0.000 1.187 72 D HN 0.679 nan 8.370 nan 0.000 0.451 73 Q N -0.133 119.707 119.800 0.067 0.000 2.465 73 Q HA -0.235 4.105 4.340 -0.001 0.000 0.248 73 Q C 0.990 177.090 176.000 0.168 0.000 0.819 73 Q CA 1.013 56.911 55.803 0.159 0.000 1.219 73 Q CB -1.854 26.891 28.738 0.011 0.000 1.472 73 Q HN 0.595 nan 8.270 nan 0.000 0.630 74 S N -0.787 114.964 115.700 0.085 0.000 2.458 74 S HA 0.218 4.687 4.470 -0.001 0.000 0.223 74 S C 0.765 175.590 174.600 0.374 0.000 1.019 74 S CA 0.130 58.411 58.200 0.134 0.000 0.937 74 S CB 0.422 63.563 63.200 -0.098 0.000 0.788 74 S HN 0.375 nan 8.310 nan 0.000 0.511 75 I N 1.236 122.068 120.570 0.436 0.000 2.498 75 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 75 I C -1.425 174.751 176.117 0.098 0.000 1.032 75 I CA -1.048 60.419 61.300 0.280 0.000 1.073 75 I CB 1.934 40.102 38.000 0.281 0.000 1.251 75 I HN 0.150 nan 8.210 nan 0.000 0.426 76 Y N 7.109 127.149 120.300 -0.434 0.000 2.335 76 Y HA 0.604 5.153 4.550 -0.001 0.000 0.339 76 Y C -0.951 174.718 175.900 -0.385 0.000 0.987 76 Y CA -0.587 57.140 58.100 -0.622 0.000 1.140 76 Y CB 1.149 38.884 38.460 -1.207 0.000 1.173 76 Y HN 0.245 nan 8.280 nan 0.000 0.486 77 V N 8.254 127.674 119.914 -0.824 0.000 2.409 77 V HA 0.423 4.542 4.120 -0.001 0.000 0.291 77 V C -1.080 174.472 176.094 -0.904 0.000 1.020 77 V CA -0.811 61.053 62.300 -0.726 0.000 0.848 77 V CB 1.336 32.903 31.823 -0.428 0.000 0.990 77 V HN 0.652 nan 8.190 nan 0.000 0.430 78 L N 4.325 125.080 121.223 -0.782 0.000 2.381 78 L HA 0.791 5.130 4.340 -0.001 0.000 0.274 78 L C -0.236 176.462 176.870 -0.287 0.000 0.988 78 L CA 0.374 54.944 54.840 -0.450 0.000 0.824 78 L CB 2.096 44.061 42.059 -0.156 0.000 1.263 78 L HN 0.679 nan 8.230 nan 0.000 0.410 79 S N 2.049 117.625 115.700 -0.206 0.000 2.578 79 S HA 0.770 5.239 4.470 -0.001 0.000 0.301 79 S C -0.213 174.378 174.600 -0.014 0.000 1.091 79 S CA -0.178 57.935 58.200 -0.145 0.000 1.032 79 S CB 1.148 64.236 63.200 -0.187 0.000 1.064 79 S HN 0.915 nan 8.310 nan 0.000 0.508 80 S N 1.884 117.618 115.700 0.056 0.000 2.580 80 S HA 0.122 4.591 4.470 -0.001 0.000 0.266 80 S C 0.094 174.768 174.600 0.124 0.000 1.354 80 S CA -0.007 58.285 58.200 0.153 0.000 1.008 80 S CB -0.094 63.305 63.200 0.332 0.000 0.898 80 S HN 0.868 nan 8.310 nan 0.000 0.555 81 H N 1.153 120.264 119.070 0.067 0.000 2.966 81 H HA 0.360 4.916 4.556 -0.001 0.000 0.217 81 H C 0.320 175.678 175.328 0.050 0.000 1.906 81 H CA 0.520 56.591 56.048 0.038 0.000 1.351 81 H CB -0.793 28.985 29.762 0.026 0.000 1.722 81 H HN 0.820 nan 8.280 nan 0.000 0.562 82 T N -1.342 113.244 114.554 0.054 0.000 2.903 82 T HA 0.178 4.527 4.350 -0.001 0.000 0.299 82 T C 0.950 175.622 174.700 -0.047 0.000 1.093 82 T CA -1.092 61.039 62.100 0.051 0.000 1.002 82 T CB 1.448 70.403 68.868 0.145 0.000 1.127 82 T HN 0.216 nan 8.240 nan 0.000 0.488 83 N N 1.266 119.932 118.700 -0.057 0.000 2.120 83 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 83 N C 2.142 177.585 175.510 -0.111 0.000 1.024 83 N CA 1.714 54.709 53.050 -0.091 0.000 0.852 83 N CB -0.449 37.989 38.487 -0.082 0.000 1.003 83 N HN 0.812 nan 8.380 nan 0.000 0.424 84 R N 0.485 120.901 120.500 -0.139 0.000 2.096 84 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 84 R C 1.840 178.053 176.300 -0.146 0.000 1.127 84 R CA 1.850 57.826 56.100 -0.206 0.000 0.968 84 R CB -1.111 28.938 30.300 -0.418 0.000 0.861 84 R HN 0.275 nan 8.270 nan 0.000 0.440 85 T N -1.174 113.308 114.554 -0.119 0.000 2.942 85 T HA 0.051 4.401 4.350 -0.001 0.000 0.265 85 T C 2.088 176.724 174.700 -0.106 0.000 1.062 85 T CA 0.831 62.869 62.100 -0.104 0.000 1.139 85 T CB -0.297 68.485 68.868 -0.144 0.000 0.883 85 T HN 0.058 nan 8.240 nan 0.000 0.468 86 V N 1.434 121.280 119.914 -0.114 0.000 2.307 86 V HA -0.098 4.022 4.120 -0.001 0.000 0.245 86 V C 2.916 178.948 176.094 -0.103 0.000 1.045 86 V CA 1.263 63.487 62.300 -0.127 0.000 1.024 86 V CB -0.612 31.129 31.823 -0.138 0.000 0.651 86 V HN 0.369 nan 8.190 nan 0.000 0.449 87 V N -0.282 119.576 119.914 -0.094 0.000 2.515 87 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 87 V C 2.547 178.607 176.094 -0.056 0.000 1.058 87 V CA 2.139 64.390 62.300 -0.082 0.000 1.064 87 V CB -0.524 31.246 31.823 -0.089 0.000 0.675 87 V HN 0.531 nan 8.190 nan 0.000 0.461 88 S N 0.205 115.881 115.700 -0.040 0.000 2.368 88 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 88 S C 2.254 176.881 174.600 0.044 0.000 1.030 88 S CA 1.405 59.610 58.200 0.009 0.000 0.999 88 S CB -0.433 62.796 63.200 0.049 0.000 0.844 88 S HN 0.654 nan 8.310 nan 0.000 0.459 89 A N 1.383 124.218 122.820 0.025 0.000 1.877 89 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 89 A C 2.096 179.710 177.584 0.050 0.000 1.186 89 A CA 1.515 53.602 52.037 0.083 0.000 0.620 89 A CB -0.696 18.227 19.000 -0.127 0.000 0.822 89 A HN 0.544 nan 8.150 nan 0.000 0.443 90 Q N -0.289 119.494 119.800 -0.027 0.000 2.061 90 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 90 Q C 2.504 178.483 176.000 -0.035 0.000 0.984 90 Q CA 1.908 57.679 55.803 -0.053 0.000 0.846 90 Q CB -0.251 28.436 28.738 -0.085 0.000 0.902 90 Q HN 0.664 nan 8.270 nan 0.000 0.421 91 S N 1.158 116.847 115.700 -0.018 0.000 2.368 91 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 91 S C 1.893 176.535 174.600 0.070 0.000 1.030 91 S CA 0.857 59.063 58.200 0.009 0.000 0.999 91 S CB -0.318 62.887 63.200 0.009 0.000 0.844 91 S HN 0.329 nan 8.310 nan 0.000 0.459 92 L N 1.396 122.651 121.223 0.052 0.000 2.012 92 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 92 L C 1.971 178.848 176.870 0.011 0.000 1.073 92 L CA 1.460 56.311 54.840 0.019 0.000 0.748 92 L CB -0.270 41.790 42.059 0.002 0.000 0.891 92 L HN 0.287 nan 8.230 nan 0.000 0.431 93 L N -0.977 120.266 121.223 0.034 0.000 2.275 93 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 93 L C 2.498 179.396 176.870 0.046 0.000 1.119 93 L CA 0.589 55.449 54.840 0.033 0.000 0.790 93 L CB -0.398 41.666 42.059 0.009 0.000 0.919 93 L HN 0.369 nan 8.230 nan 0.000 0.443 94 M N -0.664 118.963 119.600 0.045 0.000 2.374 94 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 94 M C 2.099 178.531 176.300 0.221 0.000 1.067 94 M CA 1.339 56.684 55.300 0.075 0.000 1.103 94 M CB -0.993 31.596 32.600 -0.017 0.000 1.402 94 M HN 0.311 nan 8.290 nan 0.000 0.444 95 G N -0.606 108.284 108.800 0.149 0.000 2.510 95 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.212 95 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.212 95 G C 1.409 176.230 174.900 -0.131 0.000 1.151 95 G CA -0.043 45.005 45.100 -0.087 0.000 0.817 95 G HN 0.348 nan 8.290 nan 0.000 0.534 96 L N -0.615 120.538 121.223 -0.117 0.000 2.056 96 L HA 0.229 4.568 4.340 -0.001 0.000 0.207 96 L C 0.124 176.729 176.870 -0.443 0.000 1.078 96 L CA 1.037 55.736 54.840 -0.235 0.000 0.749 96 L CB -0.159 41.812 42.059 -0.147 0.000 0.901 96 L HN 0.205 nan 8.230 nan 0.000 0.433 97 Y N 0.431 120.732 120.300 0.000 0.000 2.787 97 Y HA 0.422 4.972 4.550 -0.001 0.000 0.352 97 Y C -2.230 173.700 175.900 0.050 0.000 1.027 97 Y CA -3.078 55.038 58.100 0.027 0.000 1.219 97 Y CB 0.220 38.701 38.460 0.034 0.000 1.110 97 Y HN 0.090 nan 8.280 nan 0.000 0.614 98 P HA 0.199 nan 4.420 nan 0.000 0.274 98 P C -0.162 177.270 177.300 0.219 0.000 1.246 98 P CA -0.443 62.760 63.100 0.171 0.000 0.795 98 P CB 0.838 32.618 31.700 0.132 0.000 1.006 99 A N 0.665 123.654 122.820 0.282 0.000 2.565 99 A HA 0.367 4.686 4.320 -0.001 0.000 0.237 99 A C 1.476 179.173 177.584 0.188 0.000 1.053 99 A CA 1.115 53.355 52.037 0.340 0.000 0.755 99 A CB -1.657 17.602 19.000 0.431 0.000 0.980 99 A HN 0.895 nan 8.150 nan 0.000 0.506 100 G N 0.820 109.708 108.800 0.147 0.000 2.232 100 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 100 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 100 G C 0.981 175.977 174.900 0.160 0.000 0.996 100 G CA 1.022 46.191 45.100 0.115 0.000 0.626 100 G HN 2.078 nan 8.290 nan 0.000 0.509 101 T N -0.714 113.959 114.554 0.197 0.000 3.023 101 T HA 0.541 4.890 4.350 -0.001 0.000 0.253 101 T C 1.512 176.409 174.700 0.328 0.000 1.038 101 T CA 1.267 63.532 62.100 0.275 0.000 0.962 101 T CB 0.630 69.616 68.868 0.197 0.000 1.018 101 T HN 1.377 nan 8.240 nan 0.000 0.521 102 G N 2.576 111.515 108.800 0.232 0.000 2.651 102 G HA2 0.512 4.471 3.960 -0.001 0.000 0.260 102 G HA3 0.512 4.471 3.960 -0.001 0.000 0.260 102 G C -2.732 172.251 174.900 0.138 0.000 1.216 102 G CA -1.279 43.932 45.100 0.186 0.000 0.913 102 G HN 0.216 nan 8.290 nan 0.000 0.535 103 P HA 0.281 nan 4.420 nan 0.000 0.272 103 P C -0.386 176.936 177.300 0.036 0.000 1.230 103 P CA -0.205 62.931 63.100 0.059 0.000 0.788 103 P CB 0.776 32.508 31.700 0.054 0.000 0.949 104 L N 1.985 123.216 121.223 0.013 0.000 2.330 104 L HA 0.596 4.935 4.340 -0.001 0.000 0.271 104 L C 0.720 177.590 176.870 0.001 0.000 1.013 104 L CA -1.018 53.824 54.840 0.003 0.000 0.816 104 L CB 1.032 43.086 42.059 -0.008 0.000 1.287 104 L HN 0.322 nan 8.230 nan 0.000 0.435 110 P HA 0.184 nan 4.420 nan 0.000 0.271 110 P C 0.444 177.737 177.300 -0.012 0.000 1.216 110 P CA -0.280 62.811 63.100 -0.016 0.000 0.771 110 P CB 1.064 32.740 31.700 -0.039 0.000 0.864 111 A N 4.502 127.324 122.820 0.003 0.000 1.933 111 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 111 A C 1.152 178.739 177.584 0.006 0.000 1.175 111 A CA 1.268 53.311 52.037 0.010 0.000 0.628 111 A CB -0.647 18.368 19.000 0.025 0.000 0.814 111 A HN 0.598 nan 8.150 nan 0.000 0.444 112 I N -1.441 119.128 120.570 -0.001 0.000 2.647 112 I HA 0.227 4.396 4.170 -0.001 0.000 0.295 112 I C -0.069 175.979 176.117 -0.115 0.000 1.078 112 I CA -0.888 60.399 61.300 -0.021 0.000 1.048 112 I CB 2.078 40.108 38.000 0.051 0.000 1.239 112 I HN 0.066 nan 8.210 nan 0.000 0.421 113 K N 4.451 124.756 120.400 -0.159 0.000 2.527 113 K HA -0.071 4.248 4.320 -0.001 0.000 0.278 113 K C -0.108 176.205 176.600 -0.479 0.000 0.981 113 K CA 0.746 56.892 56.287 -0.236 0.000 1.009 113 K CB 0.274 32.659 32.500 -0.190 0.000 0.895 113 K HN 0.708 nan 8.250 nan 0.000 0.493 114 D N 2.362 122.541 120.400 -0.369 0.000 3.079 114 D HA -0.200 4.439 4.640 -0.001 0.000 0.214 114 D C -0.596 175.527 176.300 -0.296 0.000 1.145 114 D CA 1.122 54.876 54.000 -0.410 0.000 0.958 114 D CB -0.732 39.643 40.800 -0.709 0.000 1.117 114 D HN 0.857 nan 8.370 nan 0.000 0.416 115 R N -1.183 119.203 120.500 -0.190 0.000 3.333 115 R HA -0.218 4.121 4.340 -0.001 0.000 0.256 115 R C 0.004 176.375 176.300 0.119 0.000 1.010 115 R CA 0.557 56.647 56.100 -0.017 0.000 0.680 115 R CB -1.823 28.502 30.300 0.041 0.000 1.102 115 R HN 0.111 nan 8.270 nan 0.000 0.440 116 F N 0.558 120.530 119.950 0.036 0.000 2.545 116 F HA 0.069 4.596 4.527 -0.001 0.000 0.348 116 F C 1.229 177.053 175.800 0.039 0.000 1.163 116 F CA -0.131 57.889 58.000 0.034 0.000 1.331 116 F CB 0.394 39.401 39.000 0.012 0.000 1.138 116 F HN 0.096 nan 8.300 nan 0.000 0.602 117 Q N 4.499 124.441 119.800 0.237 0.000 2.413 117 Q HA 0.413 4.752 4.340 -0.001 0.000 0.258 117 Q C -2.795 173.210 176.000 0.008 0.000 1.037 117 Q CA -2.268 53.604 55.803 0.114 0.000 0.764 117 Q CB 1.388 30.196 28.738 0.117 0.000 1.217 117 Q HN 0.110 nan 8.270 nan 0.000 0.490 118 P HA 0.234 nan 4.420 nan 0.000 0.276 118 P C -0.835 176.370 177.300 -0.158 0.000 1.230 118 P CA 0.165 63.231 63.100 -0.057 0.000 0.776 118 P CB 0.691 32.385 31.700 -0.010 0.000 0.888 119 I N 4.858 125.296 120.570 -0.220 0.000 2.478 119 I HA 0.304 4.473 4.170 -0.001 0.000 0.287 119 I C -2.122 173.880 176.117 -0.191 0.000 1.042 119 I CA -2.534 58.557 61.300 -0.349 0.000 1.067 119 I CB 2.363 40.026 38.000 -0.560 0.000 1.233 119 I HN 0.187 nan 8.210 nan 0.000 0.431 120 P HA 0.317 nan 4.420 nan 0.000 0.271 120 P C -0.866 176.344 177.300 -0.150 0.000 1.216 120 P CA 0.073 63.118 63.100 -0.093 0.000 0.776 120 P CB 1.182 32.865 31.700 -0.029 0.000 0.881 121 I N 3.384 123.858 120.570 -0.159 0.000 2.418 121 I HA 0.277 4.446 4.170 -0.001 0.000 0.287 121 I C 0.486 176.486 176.117 -0.194 0.000 1.008 121 I CA -0.761 60.407 61.300 -0.220 0.000 1.104 121 I CB 1.496 39.375 38.000 -0.201 0.000 1.264 121 I HN 0.094 nan 8.210 nan 0.000 0.438 122 M N 4.419 123.871 119.600 -0.246 0.000 2.342 122 M HA 0.416 4.895 4.480 -0.001 0.000 0.332 122 M C 0.202 176.418 176.300 -0.139 0.000 1.166 122 M CA -0.429 54.778 55.300 -0.155 0.000 1.086 122 M CB 1.396 33.922 32.600 -0.124 0.000 1.541 122 M HN 0.592 nan 8.290 nan 0.000 0.462 123 T N 0.012 114.527 114.554 -0.066 0.000 2.856 123 T HA 0.740 5.089 4.350 -0.001 0.000 0.283 123 T C 0.023 174.765 174.700 0.070 0.000 1.008 123 T CA -0.925 61.159 62.100 -0.027 0.000 0.997 123 T CB 1.250 70.066 68.868 -0.085 0.000 0.992 123 T HN 0.507 nan 8.240 nan 0.000 0.454 124 L N 2.470 123.752 121.223 0.100 0.000 2.474 124 L HA 0.355 4.694 4.340 -0.001 0.000 0.259 124 L C 1.445 178.431 176.870 0.194 0.000 1.232 124 L CA -0.694 54.220 54.840 0.123 0.000 0.821 124 L CB 0.368 42.491 42.059 0.106 0.000 1.108 124 L HN 1.007 nan 8.230 nan 0.000 0.495 125 S N 0.092 115.844 115.700 0.086 0.000 2.614 125 S HA 0.290 4.759 4.470 -0.001 0.000 0.265 125 S C 0.939 175.475 174.600 -0.107 0.000 1.303 125 S CA -0.241 57.931 58.200 -0.046 0.000 1.000 125 S CB 1.422 64.575 63.200 -0.078 0.000 0.935 125 S HN 0.671 nan 8.310 nan 0.000 0.551 126 A N 0.831 123.436 122.820 -0.359 0.000 2.019 126 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 126 A C 1.567 179.095 177.584 -0.093 0.000 1.164 126 A CA 1.505 53.432 52.037 -0.183 0.000 0.644 126 A CB -0.774 18.079 19.000 -0.246 0.000 0.805 126 A HN 0.872 nan 8.150 nan 0.000 0.449 127 D N -0.217 120.117 120.400 -0.109 0.000 2.355 127 D HA 0.045 4.685 4.640 -0.001 0.000 0.218 127 D C 0.807 177.049 176.300 -0.097 0.000 1.004 127 D CA 0.444 54.386 54.000 -0.095 0.000 0.880 127 D CB -0.126 40.619 40.800 -0.092 0.000 0.911 127 D HN 0.314 nan 8.370 nan 0.000 0.528 128 S N 0.180 115.841 115.700 -0.066 0.000 2.562 128 S HA 0.088 4.557 4.470 -0.001 0.000 0.281 128 S C 1.002 175.555 174.600 -0.079 0.000 1.333 128 S CA -0.257 57.910 58.200 -0.054 0.000 1.052 128 S CB 0.852 64.052 63.200 -0.000 0.000 0.884 128 S HN -0.050 nan 8.310 nan 0.000 0.506 129 R N 2.659 123.090 120.500 -0.115 0.000 2.393 129 R HA 0.271 4.610 4.340 -0.001 0.000 0.244 129 R C 1.418 177.748 176.300 0.050 0.000 0.920 129 R CA -0.119 55.903 56.100 -0.131 0.000 1.076 129 R CB -0.065 29.966 30.300 -0.449 0.000 1.119 129 R HN 0.599 nan 8.270 nan 0.000 0.524 130 L N 0.112 121.350 121.223 0.025 0.000 2.027 130 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 130 L C 1.492 178.380 176.870 0.029 0.000 1.074 130 L CA 1.956 56.808 54.840 0.020 0.000 0.745 130 L CB 0.040 42.103 42.059 0.008 0.000 0.898 130 L HN 0.166 nan 8.230 nan 0.000 0.433 131 I N -1.565 119.045 120.570 0.067 0.000 2.927 131 I HA 0.006 4.175 4.170 -0.001 0.000 0.268 131 I C 0.280 176.471 176.117 0.124 0.000 1.153 131 I CA 0.165 61.521 61.300 0.093 0.000 1.459 131 I CB 0.191 38.276 38.000 0.142 0.000 1.149 131 I HN 0.362 nan 8.210 nan 0.000 0.443 132 Q N -0.177 119.690 119.800 0.111 0.000 2.345 132 Q HA 0.368 4.707 4.340 -0.001 0.000 0.275 132 Q C -1.273 174.822 176.000 0.157 0.000 1.063 132 Q CA -0.789 55.048 55.803 0.057 0.000 0.819 132 Q CB 1.717 30.341 28.738 -0.190 0.000 1.356 132 Q HN -0.175 nan 8.270 nan 0.000 0.418 133 F N 2.548 122.461 119.950 -0.063 0.000 2.529 133 F HA 0.275 4.801 4.527 -0.001 0.000 0.365 133 F C -1.823 173.974 175.800 -0.006 0.000 1.102 133 F CA -1.652 56.339 58.000 -0.015 0.000 1.271 133 F CB 0.259 39.283 39.000 0.039 0.000 1.120 133 F HN 0.475 nan 8.300 nan 0.000 0.579 134 P HA -0.109 nan 4.420 nan 0.000 0.265 134 P C 0.577 177.987 177.300 0.183 0.000 1.187 134 P CA 0.467 63.608 63.100 0.069 0.000 0.766 134 P CB 0.259 31.953 31.700 -0.011 0.000 0.820 135 Y N 2.842 123.169 120.300 0.044 0.000 2.114 135 Y HA -0.320 4.229 4.550 -0.001 0.000 0.282 135 Y C 2.036 178.019 175.900 0.139 0.000 1.165 135 Y CA 1.566 59.727 58.100 0.102 0.000 1.148 135 Y CB 0.108 38.566 38.460 -0.003 0.000 0.972 135 Y HN 0.353 nan 8.280 nan 0.000 0.504 136 E N 0.153 120.372 120.200 0.031 0.000 2.150 136 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 136 E C 2.021 178.586 176.600 -0.059 0.000 0.985 136 E CA 1.227 57.577 56.400 -0.083 0.000 0.814 136 E CB -0.250 29.441 29.700 -0.015 0.000 0.752 136 E HN 0.706 nan 8.360 nan 0.000 0.466 137 Q N -0.513 119.307 119.800 0.035 0.000 2.123 137 Q HA -0.151 4.188 4.340 -0.001 0.000 0.199 137 Q C 2.034 178.170 176.000 0.227 0.000 0.966 137 Q CA 1.077 56.940 55.803 0.100 0.000 0.845 137 Q CB -0.255 28.511 28.738 0.047 0.000 0.907 137 Q HN 0.310 nan 8.270 nan 0.000 0.439 138 Y N 1.446 121.810 120.300 0.106 0.000 2.114 138 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 138 Y C 1.713 177.501 175.900 -0.187 0.000 1.143 138 Y CA 1.384 59.482 58.100 -0.004 0.000 1.135 138 Y CB -0.419 38.045 38.460 0.008 0.000 0.980 138 Y HN -0.011 nan 8.280 nan 0.000 0.499 139 L N 0.099 120.985 121.223 -0.562 0.000 2.131 139 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 139 L C 2.789 179.379 176.870 -0.466 0.000 1.092 139 L CA 1.144 55.583 54.840 -0.669 0.000 0.759 139 L CB -1.059 40.676 42.059 -0.540 0.000 0.903 139 L HN 0.391 nan 8.230 nan 0.000 0.435 140 A N -0.289 122.367 122.820 -0.274 0.000 1.930 140 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 140 A C 2.335 179.795 177.584 -0.207 0.000 1.175 140 A CA 1.497 53.417 52.037 -0.194 0.000 0.627 140 A CB -0.669 18.278 19.000 -0.089 0.000 0.815 140 A HN 0.193 nan 8.150 nan 0.000 0.443 141 V N 0.338 120.148 119.914 -0.173 0.000 2.343 141 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 141 V C 2.550 178.463 176.094 -0.302 0.000 1.051 141 V CA 1.886 64.114 62.300 -0.121 0.000 1.036 141 V CB -0.768 30.963 31.823 -0.153 0.000 0.654 141 V HN 0.572 nan 8.190 nan 0.000 0.451 142 L N -0.312 120.542 121.223 -0.615 0.000 2.046 142 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 142 L C 2.812 178.968 176.870 -1.191 0.000 1.077 142 L CA 1.650 55.899 54.840 -0.984 0.000 0.747 142 L CB -0.858 40.412 42.059 -1.316 0.000 0.896 142 L HN 0.225 nan 8.230 nan 0.000 0.432 143 K N 0.035 119.856 120.400 -0.964 0.000 2.063 143 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 143 K C 2.034 178.396 176.600 -0.396 0.000 1.048 143 K CA 1.571 57.492 56.287 -0.611 0.000 0.928 143 K CB -0.351 31.981 32.500 -0.280 0.000 0.713 143 K HN 0.384 nan 8.250 nan 0.000 0.442 144 K N -1.313 118.857 120.400 -0.384 0.000 2.076 144 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 144 K C 1.690 177.969 176.600 -0.535 0.000 1.051 144 K CA 1.614 57.633 56.287 -0.447 0.000 0.949 144 K CB -0.032 32.148 32.500 -0.534 0.000 0.726 144 K HN 0.392 nan 8.250 nan 0.000 0.443 145 Y N -1.146 118.980 120.300 -0.290 0.000 2.498 145 Y HA 0.105 4.654 4.550 -0.001 0.000 0.259 145 Y C 1.636 177.371 175.900 -0.274 0.000 1.086 145 Y CA -0.133 57.821 58.100 -0.245 0.000 1.287 145 Y CB 0.965 39.277 38.460 -0.247 0.000 1.146 145 Y HN -0.154 nan 8.280 nan 0.000 0.523 146 V N -2.198 117.537 119.914 -0.298 0.000 2.911 146 V HA -0.089 4.031 4.120 -0.001 0.000 0.237 146 V C 1.451 177.323 176.094 -0.370 0.000 1.156 146 V CA 0.633 62.704 62.300 -0.383 0.000 1.180 146 V CB -0.458 30.974 31.823 -0.650 0.000 0.932 146 V HN 0.136 nan 8.190 nan 0.000 0.483 147 Y N 1.400 121.350 120.300 -0.583 0.000 2.333 147 Y HA -0.029 4.520 4.550 -0.001 0.000 0.290 147 Y C 2.135 177.985 175.900 -0.084 0.000 1.144 147 Y CA 0.599 58.354 58.100 -0.575 0.000 1.228 147 Y CB -0.645 37.596 38.460 -0.365 0.000 0.985 147 Y HN 0.360 nan 8.280 nan 0.000 0.542 148 N N -0.115 118.636 118.700 0.084 0.000 2.236 148 N HA 0.008 4.747 4.740 -0.001 0.000 0.196 148 N C 0.346 175.928 175.510 0.119 0.000 1.114 148 N CA 0.341 53.456 53.050 0.109 0.000 0.859 148 N CB 0.122 38.633 38.487 0.041 0.000 0.982 148 N HN 0.179 nan 8.380 nan 0.000 0.493 149 S N 1.103 116.884 115.700 0.135 0.000 2.568 149 S HA 0.182 4.652 4.470 -0.001 0.000 0.282 149 S C -1.585 173.142 174.600 0.212 0.000 1.338 149 S CA -0.837 57.455 58.200 0.152 0.000 1.045 149 S CB 1.490 64.779 63.200 0.148 0.000 0.873 149 S HN -0.118 nan 8.310 nan 0.000 0.516 150 P HA -0.097 nan 4.420 nan 0.000 0.215 150 P C 1.062 178.484 177.300 0.202 0.000 1.153 150 P CA 1.322 64.515 63.100 0.154 0.000 0.853 150 P CB -0.008 31.761 31.700 0.115 0.000 0.788 151 E N -1.439 118.912 120.200 0.252 0.000 2.077 151 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 151 E C 1.895 178.768 176.600 0.455 0.000 0.989 151 E CA 0.954 57.554 56.400 0.333 0.000 0.800 151 E CB -0.882 29.029 29.700 0.353 0.000 0.746 151 E HN 0.352 nan 8.360 nan 0.000 0.452 152 W N 1.510 122.986 121.300 0.293 0.000 2.381 152 W HA -0.168 4.492 4.660 -0.001 0.000 0.301 152 W C 1.757 178.395 176.519 0.199 0.000 1.205 152 W CA 1.493 59.035 57.345 0.328 0.000 1.285 152 W CB -0.088 29.537 29.460 0.274 0.000 1.133 152 W HN 0.180 nan 8.180 nan 0.000 0.521 153 Q N -0.165 119.846 119.800 0.351 0.000 2.084 153 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 153 Q C 1.821 177.868 176.000 0.078 0.000 0.978 153 Q CA 1.517 57.438 55.803 0.196 0.000 0.844 153 Q CB -0.394 28.444 28.738 0.168 0.000 0.898 153 Q HN 0.194 nan 8.270 nan 0.000 0.426 154 N N 0.808 119.552 118.700 0.074 0.000 2.084 154 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 154 N C 1.578 177.031 175.510 -0.096 0.000 1.030 154 N CA 1.152 54.203 53.050 0.002 0.000 0.849 154 N CB -0.191 38.315 38.487 0.031 0.000 1.012 154 N HN 0.029 nan 8.380 nan 0.000 0.423 155 K N 0.687 120.988 120.400 -0.165 0.000 2.097 155 K HA 0.032 4.351 4.320 -0.001 0.000 0.206 155 K C 1.804 178.212 176.600 -0.319 0.000 1.049 155 K CA 1.299 57.343 56.287 -0.406 0.000 0.933 155 K CB -0.732 31.241 32.500 -0.878 0.000 0.717 155 K HN 0.065 nan 8.250 nan 0.000 0.442 156 T N 0.986 115.411 114.554 -0.216 0.000 2.652 156 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 156 T C 1.574 176.188 174.700 -0.144 0.000 1.039 156 T CA 1.746 63.789 62.100 -0.096 0.000 1.153 156 T CB -0.158 68.727 68.868 0.028 0.000 0.863 156 T HN 0.312 nan 8.240 nan 0.000 0.428 157 K N 0.894 121.219 120.400 -0.125 0.000 2.097 157 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 157 K C 2.847 179.320 176.600 -0.212 0.000 1.049 157 K CA 1.558 57.755 56.287 -0.150 0.000 0.933 157 K CB -0.239 32.206 32.500 -0.091 0.000 0.717 157 K HN 0.551 nan 8.250 nan 0.000 0.442 158 E N 1.012 121.087 120.200 -0.208 0.000 2.106 158 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 158 E C 1.869 178.308 176.600 -0.268 0.000 0.984 158 E CA 1.329 57.600 56.400 -0.215 0.000 0.806 158 E CB -0.506 29.071 29.700 -0.206 0.000 0.750 158 E HN 0.441 nan 8.360 nan 0.000 0.458 159 A N 0.145 122.779 122.820 -0.310 0.000 2.081 159 A HA 0.556 4.875 4.320 -0.001 0.000 0.214 159 A C 2.711 179.799 177.584 -0.826 0.000 1.158 159 A CA 1.351 53.183 52.037 -0.343 0.000 0.724 159 A CB -0.235 18.728 19.000 -0.062 0.000 0.826 159 A HN 0.863 nan 8.150 nan 0.000 0.463 160 A N 1.031 123.233 122.820 -1.029 0.000 1.986 160 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 160 A C -0.010 176.967 177.584 -1.012 0.000 1.171 160 A CA 1.903 53.000 52.037 -1.568 0.000 0.640 160 A CB -1.605 16.944 19.000 -0.753 0.000 0.811 160 A HN 0.442 nan 8.150 nan 0.000 0.451 161 P HA -0.070 nan 4.420 nan 0.000 0.228 161 P C 0.700 177.709 177.300 -0.485 0.000 1.151 161 P CA 0.877 63.719 63.100 -0.431 0.000 0.770 161 P CB -0.050 31.460 31.700 -0.316 0.000 0.786 162 N N -1.928 116.340 118.700 -0.719 0.000 2.325 162 N HA 0.063 4.803 4.740 -0.001 0.000 0.182 162 N C 1.152 176.172 175.510 -0.817 0.000 1.088 162 N CA 0.332 52.788 53.050 -0.990 0.000 0.879 162 N CB -0.195 37.268 38.487 -1.706 0.000 0.983 162 N HN 0.080 nan 8.380 nan 0.000 0.471 163 F N 2.152 121.806 119.950 -0.494 0.000 2.102 163 F HA -0.031 4.496 4.527 -0.001 0.000 0.298 163 F C 2.556 178.302 175.800 -0.090 0.000 1.105 163 F CA 0.244 58.135 58.000 -0.182 0.000 1.239 163 F CB -1.262 37.697 39.000 -0.069 0.000 0.991 163 F HN -0.010 nan 8.300 nan 0.000 0.474 164 A N 0.051 122.913 122.820 0.070 0.000 1.883 164 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 164 A C 2.369 179.978 177.584 0.041 0.000 1.186 164 A CA 2.083 54.148 52.037 0.047 0.000 0.624 164 A CB -0.862 18.138 19.000 0.000 0.000 0.822 164 A HN 0.375 nan 8.150 nan 0.000 0.444 165 K N -1.549 118.832 120.400 -0.032 0.000 2.026 165 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 165 K C 1.860 178.565 176.600 0.175 0.000 1.048 165 K CA 1.711 58.005 56.287 0.013 0.000 0.929 165 K CB -0.327 32.124 32.500 -0.081 0.000 0.713 165 K HN 0.587 nan 8.250 nan 0.000 0.439 166 W N 1.835 123.186 121.300 0.084 0.000 2.363 166 W HA -0.129 4.531 4.660 -0.001 0.000 0.296 166 W C 2.333 178.888 176.519 0.060 0.000 1.212 166 W CA 0.941 58.333 57.345 0.079 0.000 1.260 166 W CB -1.073 28.448 29.460 0.103 0.000 1.131 166 W HN 0.415 nan 8.180 nan 0.000 0.530 167 Q N 0.330 120.297 119.800 0.279 0.000 2.050 167 Q HA -0.286 4.053 4.340 -0.001 0.000 0.202 167 Q C 2.275 178.349 176.000 0.123 0.000 0.980 167 Q CA 2.228 58.129 55.803 0.164 0.000 0.840 167 Q CB -0.234 28.576 28.738 0.122 0.000 0.898 167 Q HN 0.143 nan 8.270 nan 0.000 0.424 168 Q N 0.302 120.170 119.800 0.113 0.000 2.119 168 Q HA -0.080 4.260 4.340 -0.001 0.000 0.201 168 Q C 1.735 177.786 176.000 0.085 0.000 0.972 168 Q CA 1.469 57.321 55.803 0.082 0.000 0.847 168 Q CB -0.107 28.669 28.738 0.064 0.000 0.903 168 Q HN 0.548 nan 8.270 nan 0.000 0.433 169 I N -0.499 120.142 120.570 0.118 0.000 2.163 169 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 169 I C 1.844 178.011 176.117 0.084 0.000 1.081 169 I CA 1.046 62.410 61.300 0.107 0.000 1.353 169 I CB -0.135 37.956 38.000 0.151 0.000 1.054 169 I HN 0.211 nan 8.210 nan 0.000 0.407 170 L N -0.489 120.794 121.223 0.101 0.000 2.270 170 L HA 0.147 4.486 4.340 -0.001 0.000 0.210 170 L C 1.942 178.849 176.870 0.062 0.000 1.104 170 L CA 0.869 55.754 54.840 0.076 0.000 0.804 170 L CB -0.469 41.641 42.059 0.084 0.000 0.937 170 L HN 0.536 nan 8.230 nan 0.000 0.450 171 G N -0.270 108.570 108.800 0.067 0.000 2.579 171 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.222 171 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.222 171 G C 0.248 175.183 174.900 0.058 0.000 1.201 171 G CA 0.140 45.272 45.100 0.054 0.000 0.710 171 G HN 0.417 nan 8.290 nan 0.000 0.516 172 N N 1.298 120.037 118.700 0.064 0.000 2.345 172 N HA 0.337 5.076 4.740 -0.001 0.000 0.243 172 N C 0.593 176.138 175.510 0.058 0.000 1.246 172 N CA 0.271 53.359 53.050 0.063 0.000 0.863 172 N CB 0.268 38.797 38.487 0.070 0.000 1.096 172 N HN 0.671 nan 8.380 nan 0.000 0.446 173 R N 2.173 122.700 120.500 0.045 0.000 2.522 173 R HA 0.061 4.400 4.340 -0.001 0.000 0.284 173 R C -0.837 175.469 176.300 0.009 0.000 1.032 173 R CA 0.250 56.368 56.100 0.031 0.000 1.049 173 R CB 0.114 30.428 30.300 0.022 0.000 0.956 173 R HN 0.490 nan 8.270 nan 0.000 0.422 174 I N 5.069 125.637 120.570 -0.004 0.000 2.493 174 I HA 0.073 4.242 4.170 -0.001 0.000 0.279 174 I C 0.290 176.287 176.117 -0.198 0.000 1.045 174 I CA -0.144 61.095 61.300 -0.101 0.000 1.106 174 I CB 1.368 39.374 38.000 0.011 0.000 1.216 174 I HN 0.764 nan 8.210 nan 0.000 0.459 175 S N 2.579 118.117 115.700 -0.270 0.000 2.847 175 S HA 0.618 5.087 4.470 -0.001 0.000 0.254 175 S C 0.371 174.837 174.600 -0.224 0.000 1.039 175 S CA -0.120 57.982 58.200 -0.164 0.000 1.113 175 S CB 1.187 64.372 63.200 -0.026 0.000 1.092 175 S HN 0.740 nan 8.310 nan 0.000 0.620 176 G N 0.313 108.794 108.800 -0.531 0.000 2.506 176 G HA2 0.458 4.417 3.960 -0.001 0.000 0.292 176 G HA3 0.458 4.417 3.960 -0.001 0.000 0.292 176 G C -0.036 174.660 174.900 -0.339 0.000 1.425 176 G CA -0.779 44.143 45.100 -0.297 0.000 0.788 176 G HN 0.133 nan 8.290 nan 0.000 0.490 177 L N 0.590 121.786 121.223 -0.044 0.000 2.131 177 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 177 L C 2.977 179.908 176.870 0.101 0.000 1.092 177 L CA 1.784 56.629 54.840 0.009 0.000 0.759 177 L CB -0.372 41.575 42.059 -0.188 0.000 0.903 177 L HN 0.756 nan 8.230 nan 0.000 0.435 178 N N -0.373 118.376 118.700 0.081 0.000 2.104 178 N HA -0.247 4.492 4.740 -0.001 0.000 0.190 178 N C 1.224 176.770 175.510 0.060 0.000 1.024 178 N CA 1.966 55.062 53.050 0.078 0.000 0.853 178 N CB -0.729 37.684 38.487 -0.124 0.000 1.008 178 N HN 0.295 nan 8.380 nan 0.000 0.424 179 D N 0.362 120.741 120.400 -0.035 0.000 2.183 179 D HA -0.012 4.628 4.640 -0.001 0.000 0.203 179 D C 2.128 178.422 176.300 -0.011 0.000 0.969 179 D CA 0.512 54.493 54.000 -0.031 0.000 0.842 179 D CB -0.160 40.577 40.800 -0.104 0.000 0.957 179 D HN 0.145 nan 8.370 nan 0.000 0.484 180 V N 1.380 121.273 119.914 -0.036 0.000 2.343 180 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 180 V C 2.524 178.646 176.094 0.047 0.000 1.051 180 V CA 1.134 63.440 62.300 0.010 0.000 1.036 180 V CB -0.356 31.511 31.823 0.074 0.000 0.654 180 V HN 0.179 nan 8.190 nan 0.000 0.451 181 I N -0.167 120.469 120.570 0.110 0.000 2.286 181 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 181 I C 2.545 178.753 176.117 0.152 0.000 1.115 181 I CA 1.777 63.174 61.300 0.162 0.000 1.392 181 I CB -0.651 37.504 38.000 0.259 0.000 1.065 181 I HN 0.318 nan 8.210 nan 0.000 0.418 182 T N 0.733 115.372 114.554 0.142 0.000 2.652 182 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 182 T C 1.946 176.717 174.700 0.119 0.000 1.039 182 T CA 2.000 64.186 62.100 0.143 0.000 1.153 182 T CB -0.398 68.548 68.868 0.131 0.000 0.863 182 T HN 0.384 nan 8.240 nan 0.000 0.428 183 V N 0.228 120.191 119.914 0.082 0.000 2.719 183 V HA 0.188 4.307 4.120 -0.001 0.000 0.252 183 V C 2.593 178.718 176.094 0.052 0.000 1.065 183 V CA 1.549 63.891 62.300 0.069 0.000 1.086 183 V CB -1.549 30.297 31.823 0.038 0.000 0.700 183 V HN 0.444 nan 8.190 nan 0.000 0.467 184 G N 0.536 109.356 108.800 0.034 0.000 2.442 184 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.219 184 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.219 184 G C 1.217 176.150 174.900 0.055 0.000 1.141 184 G CA 1.203 46.317 45.100 0.022 0.000 0.763 184 G HN 0.610 nan 8.290 nan 0.000 0.554 185 D N -0.194 120.260 120.400 0.091 0.000 2.123 185 D HA -0.118 4.521 4.640 -0.001 0.000 0.196 185 D C 2.621 178.958 176.300 0.061 0.000 0.992 185 D CA 1.149 55.208 54.000 0.098 0.000 0.833 185 D CB -0.037 40.861 40.800 0.163 0.000 0.954 185 D HN 0.167 nan 8.370 nan 0.000 0.455 186 V N 0.480 120.443 119.914 0.081 0.000 2.343 186 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 186 V C 2.574 178.718 176.094 0.083 0.000 1.051 186 V CA 1.209 63.562 62.300 0.088 0.000 1.036 186 V CB -0.552 31.389 31.823 0.197 0.000 0.654 186 V HN 0.336 nan 8.190 nan 0.000 0.451 187 L N -0.756 120.516 121.223 0.081 0.000 2.093 187 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 187 L C 2.378 179.271 176.870 0.038 0.000 1.085 187 L CA 1.516 56.394 54.840 0.064 0.000 0.755 187 L CB -0.469 41.609 42.059 0.032 0.000 0.904 187 L HN 0.275 nan 8.230 nan 0.000 0.435 188 I N -0.877 119.711 120.570 0.030 0.000 2.179 188 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 188 I C 2.441 178.588 176.117 0.051 0.000 1.088 188 I CA 1.017 62.334 61.300 0.029 0.000 1.357 188 I CB -0.208 37.800 38.000 0.014 0.000 1.051 188 I HN -0.001 nan 8.210 nan 0.000 0.409 189 V N 1.031 120.951 119.914 0.010 0.000 2.295 189 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 189 V C 2.729 178.857 176.094 0.056 0.000 1.049 189 V CA 1.991 64.262 62.300 -0.048 0.000 1.024 189 V CB -1.108 30.453 31.823 -0.437 0.000 0.648 189 V HN 0.498 nan 8.190 nan 0.000 0.447 190 A N -0.360 122.492 122.820 0.054 0.000 1.883 190 A HA -0.333 3.987 4.320 -0.001 0.000 0.217 190 A C 2.197 179.832 177.584 0.085 0.000 1.186 190 A CA 2.388 54.462 52.037 0.061 0.000 0.624 190 A CB -0.610 18.252 19.000 -0.230 0.000 0.822 190 A HN 0.538 nan 8.150 nan 0.000 0.444 191 Q N -0.196 119.644 119.800 0.067 0.000 2.084 191 Q HA 0.001 4.341 4.340 -0.001 0.000 0.202 191 Q C 1.982 178.020 176.000 0.063 0.000 0.978 191 Q CA 2.088 57.927 55.803 0.060 0.000 0.844 191 Q CB -0.668 28.096 28.738 0.043 0.000 0.898 191 Q HN 0.561 nan 8.270 nan 0.000 0.426 192 A N -1.004 121.864 122.820 0.080 0.000 2.070 192 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 192 A C 0.988 178.494 177.584 -0.130 0.000 1.159 192 A CA 1.598 53.642 52.037 0.012 0.000 0.656 192 A CB -0.552 18.495 19.000 0.078 0.000 0.800 192 A HN 0.563 nan 8.150 nan 0.000 0.453 193 H N -1.850 117.261 119.070 0.068 0.000 2.542 193 H HA 0.387 4.942 4.556 -0.002 0.000 0.283 193 H C 1.336 176.703 175.328 0.064 0.000 1.059 193 H CA 0.283 56.382 56.048 0.086 0.000 1.162 193 H CB 0.314 30.185 29.762 0.182 0.000 1.539 193 H HN 0.509 nan 8.280 nan 0.000 0.543 194 G N 1.460 110.325 108.800 0.109 0.000 2.225 194 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.267 194 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.267 194 G C 0.044 174.992 174.900 0.081 0.000 1.024 194 G CA 0.046 45.191 45.100 0.075 0.000 0.784 194 G HN 0.321 nan 8.290 nan 0.000 0.507 195 K N 0.248 120.697 120.400 0.081 0.000 2.154 195 K HA 0.407 4.727 4.320 -0.001 0.000 0.264 195 K C -2.060 174.616 176.600 0.127 0.000 1.008 195 K CA -1.537 54.795 56.287 0.076 0.000 0.937 195 K CB 0.687 33.142 32.500 -0.075 0.000 1.002 195 K HN 0.057 nan 8.250 nan 0.000 0.469 196 P HA 0.091 nan 4.420 nan 0.000 0.272 196 P C -0.326 177.109 177.300 0.225 0.000 1.230 196 P CA -0.282 62.910 63.100 0.155 0.000 0.788 196 P CB 0.408 32.175 31.700 0.111 0.000 0.949 197 L N 2.790 124.103 121.223 0.151 0.000 2.467 197 L HA 0.178 4.518 4.340 -0.001 0.000 0.270 197 L C -1.752 175.194 176.870 0.126 0.000 1.205 197 L CA -1.558 53.374 54.840 0.153 0.000 0.828 197 L CB -0.668 41.447 42.059 0.093 0.000 1.101 197 L HN 0.301 nan 8.230 nan 0.000 0.479 198 P HA 0.021 nan 4.420 nan 0.000 0.267 198 P C -1.002 176.310 177.300 0.020 0.000 1.200 198 P CA -0.166 62.945 63.100 0.018 0.000 0.772 198 P CB 0.314 32.035 31.700 0.034 0.000 0.855 199 K N 1.739 122.134 120.400 -0.008 0.000 2.484 199 K HA 0.235 4.554 4.320 -0.001 0.000 0.280 199 K C 1.377 177.993 176.600 0.027 0.000 1.013 199 K CA 0.982 57.273 56.287 0.007 0.000 1.029 199 K CB -0.471 32.024 32.500 -0.008 0.000 0.902 199 K HN 0.818 nan 8.250 nan 0.000 0.481 200 G N 2.097 110.920 108.800 0.037 0.000 2.205 200 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 200 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 200 G C -0.278 174.666 174.900 0.074 0.000 0.980 200 G CA -0.094 45.038 45.100 0.052 0.000 0.632 200 G HN 0.470 nan 8.290 nan 0.000 0.533 201 L N 3.001 124.266 121.223 0.070 0.000 2.255 201 L HA 0.691 5.030 4.340 -0.001 0.000 0.289 201 L C 1.018 177.930 176.870 0.070 0.000 1.046 201 L CA 0.081 54.968 54.840 0.080 0.000 0.816 201 L CB 1.057 43.150 42.059 0.057 0.000 1.197 201 L HN 0.521 nan 8.230 nan 0.000 0.427 202 S N 2.623 118.373 115.700 0.083 0.000 2.600 202 S HA 0.119 4.588 4.470 -0.001 0.000 0.265 202 S C 0.865 175.500 174.600 0.059 0.000 1.325 202 S CA -0.219 58.022 58.200 0.069 0.000 1.002 202 S CB 1.105 64.351 63.200 0.076 0.000 0.921 202 S HN 0.712 nan 8.310 nan 0.000 0.554 203 Q N 0.654 120.484 119.800 0.050 0.000 2.124 203 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 203 Q C 2.025 178.050 176.000 0.042 0.000 0.977 203 Q CA 2.263 58.092 55.803 0.042 0.000 0.850 203 Q CB -0.492 28.269 28.738 0.038 0.000 0.901 203 Q HN 0.945 nan 8.270 nan 0.000 0.429 204 E N -0.537 119.696 120.200 0.055 0.000 2.058 204 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 204 E C 1.079 177.730 176.600 0.085 0.000 0.997 204 E CA 1.554 57.993 56.400 0.065 0.000 0.801 204 E CB -0.090 29.653 29.700 0.071 0.000 0.746 204 E HN 0.394 nan 8.360 nan 0.000 0.450 205 D N 0.055 120.520 120.400 0.109 0.000 2.117 205 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 205 D C 1.837 178.101 176.300 -0.061 0.000 0.982 205 D CA 1.410 55.493 54.000 0.138 0.000 0.828 205 D CB -0.386 40.553 40.800 0.233 0.000 0.967 205 D HN 0.319 nan 8.370 nan 0.000 0.464 206 A N 1.085 123.876 122.820 -0.049 0.000 1.908 206 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 206 A C 1.824 179.368 177.584 -0.067 0.000 1.181 206 A CA 1.857 53.845 52.037 -0.083 0.000 0.627 206 A CB -0.510 18.480 19.000 -0.016 0.000 0.818 206 A HN 0.054 nan 8.150 nan 0.000 0.445 207 D N -0.411 119.980 120.400 -0.016 0.000 2.123 207 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 207 D C 2.224 178.523 176.300 -0.002 0.000 0.992 207 D CA 1.536 55.537 54.000 0.002 0.000 0.833 207 D CB -0.429 40.385 40.800 0.023 0.000 0.954 207 D HN 0.647 nan 8.370 nan 0.000 0.455 208 Q N -0.077 119.729 119.800 0.010 0.000 2.084 208 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 208 Q C 2.486 178.459 176.000 -0.045 0.000 0.978 208 Q CA 0.759 56.589 55.803 0.046 0.000 0.844 208 Q CB -0.014 28.846 28.738 0.203 0.000 0.898 208 Q HN 0.346 nan 8.270 nan 0.000 0.426 209 I N 0.463 120.883 120.570 -0.249 0.000 2.179 209 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 209 I C 2.168 178.211 176.117 -0.123 0.000 1.088 209 I CA 1.136 62.223 61.300 -0.354 0.000 1.357 209 I CB -0.195 37.460 38.000 -0.574 0.000 1.051 209 I HN 0.198 nan 8.210 nan 0.000 0.409 210 I N 0.648 121.172 120.570 -0.077 0.000 2.286 210 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 210 I C 2.770 178.906 176.117 0.032 0.000 1.115 210 I CA 1.241 62.535 61.300 -0.011 0.000 1.392 210 I CB -0.472 37.525 38.000 -0.006 0.000 1.065 210 I HN 0.181 nan 8.210 nan 0.000 0.418 211 A N 0.882 123.722 122.820 0.034 0.000 1.902 211 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 211 A C 2.295 179.952 177.584 0.121 0.000 1.181 211 A CA 1.338 53.419 52.037 0.074 0.000 0.623 211 A CB -0.768 18.266 19.000 0.057 0.000 0.818 211 A HN 0.376 nan 8.150 nan 0.000 0.443 212 L N -0.770 120.505 121.223 0.087 0.000 2.093 212 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 212 L C 2.756 179.749 176.870 0.205 0.000 1.085 212 L CA 1.632 56.542 54.840 0.118 0.000 0.755 212 L CB -0.672 41.431 42.059 0.073 0.000 0.904 212 L HN 0.354 nan 8.230 nan 0.000 0.435 213 T N -1.248 113.394 114.554 0.146 0.000 2.708 213 T HA -0.236 4.113 4.350 -0.001 0.000 0.266 213 T C 1.465 176.283 174.700 0.196 0.000 1.037 213 T CA 1.786 63.986 62.100 0.167 0.000 1.146 213 T CB -0.228 68.705 68.868 0.108 0.000 0.865 213 T HN 0.357 nan 8.240 nan 0.000 0.435 214 D N -0.489 120.011 120.400 0.166 0.000 2.097 214 D HA -0.115 4.524 4.640 -0.001 0.000 0.195 214 D C 1.747 178.165 176.300 0.197 0.000 0.989 214 D CA 0.981 55.071 54.000 0.150 0.000 0.827 214 D CB -0.129 40.740 40.800 0.116 0.000 0.966 214 D HN 0.512 nan 8.370 nan 0.000 0.456 215 W N 0.947 122.283 121.300 0.061 0.000 2.335 215 W HA -0.066 4.593 4.660 -0.001 0.000 0.311 215 W C 2.224 178.806 176.519 0.105 0.000 1.213 215 W CA 2.133 59.515 57.345 0.061 0.000 1.274 215 W CB -0.623 28.847 29.460 0.016 0.000 1.148 215 W HN 0.025 nan 8.180 nan 0.000 0.498 216 G N 0.594 109.628 108.800 0.391 0.000 2.404 216 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.215 216 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.215 216 G C 1.516 176.613 174.900 0.328 0.000 1.174 216 G CA 1.251 46.558 45.100 0.344 0.000 0.780 216 G HN 0.324 nan 8.290 nan 0.000 0.537 217 L N 0.686 122.078 121.223 0.282 0.000 2.046 217 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 217 L C 3.404 180.417 176.870 0.238 0.000 1.077 217 L CA 1.157 56.171 54.840 0.289 0.000 0.747 217 L CB -0.360 41.839 42.059 0.233 0.000 0.896 217 L HN 0.311 nan 8.230 nan 0.000 0.432 218 A N -0.701 122.170 122.820 0.085 0.000 1.930 218 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 218 A C 2.194 179.747 177.584 -0.052 0.000 1.175 218 A CA 1.595 53.646 52.037 0.022 0.000 0.627 218 A CB -0.479 18.489 19.000 -0.054 0.000 0.815 218 A HN 0.386 nan 8.150 nan 0.000 0.443 219 Q N 0.132 119.770 119.800 -0.271 0.000 2.135 219 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 219 Q C 2.031 177.963 176.000 -0.114 0.000 0.981 219 Q CA 2.223 57.808 55.803 -0.363 0.000 0.856 219 Q CB -0.514 27.700 28.738 -0.873 0.000 0.902 219 Q HN 0.762 nan 8.270 nan 0.000 0.425 220 Q N -1.297 118.478 119.800 -0.042 0.000 2.152 220 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 220 Q C 0.998 176.715 176.000 -0.471 0.000 0.985 220 Q CA 1.542 57.175 55.803 -0.283 0.000 0.863 220 Q CB -0.085 28.435 28.738 -0.364 0.000 0.904 220 Q HN 0.432 nan 8.270 nan 0.000 0.422 221 F N -0.289 119.615 119.950 -0.077 0.000 2.664 221 F HA 0.175 4.701 4.527 -0.001 0.000 0.303 221 F C 1.410 177.160 175.800 -0.084 0.000 1.092 221 F CA -0.006 57.939 58.000 -0.092 0.000 1.305 221 F CB 0.400 39.346 39.000 -0.090 0.000 1.054 221 F HN -0.152 nan 8.300 nan 0.000 0.565 222 K N -0.115 120.298 120.400 0.021 0.000 2.439 222 K HA -0.014 4.305 4.320 -0.001 0.000 0.197 222 K C 0.999 177.598 176.600 -0.002 0.000 1.041 222 K CA 0.291 56.581 56.287 0.006 0.000 0.970 222 K CB 0.039 32.526 32.500 -0.021 0.000 0.773 222 K HN 0.039 nan 8.250 nan 0.000 0.479 223 S N 1.160 116.830 115.700 -0.049 0.000 2.448 223 S HA 0.019 4.488 4.470 -0.001 0.000 0.279 223 S C 0.931 175.487 174.600 -0.073 0.000 1.195 223 S CA -0.493 57.670 58.200 -0.060 0.000 1.051 223 S CB 1.342 64.469 63.200 -0.121 0.000 0.948 223 S HN 0.237 nan 8.310 nan 0.000 0.493 224 Q N 3.651 123.445 119.800 -0.011 0.000 2.167 224 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 224 Q C 1.774 177.571 176.000 -0.339 0.000 0.970 224 Q CA 1.429 57.216 55.803 -0.027 0.000 0.855 224 Q CB -0.060 28.785 28.738 0.179 0.000 0.911 224 Q HN 0.736 nan 8.270 nan 0.000 0.438 225 K N -0.175 120.018 120.400 -0.345 0.000 2.002 225 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 225 K C 1.775 178.033 176.600 -0.570 0.000 1.048 225 K CA 1.702 57.608 56.287 -0.635 0.000 0.930 225 K CB -0.582 31.776 32.500 -0.236 0.000 0.714 225 K HN 0.099 nan 8.250 nan 0.000 0.438 226 V N 0.822 120.454 119.914 -0.469 0.000 2.287 226 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 226 V C 2.245 178.108 176.094 -0.385 0.000 1.053 226 V CA 2.207 64.198 62.300 -0.514 0.000 1.027 226 V CB -0.668 30.842 31.823 -0.521 0.000 0.646 226 V HN 0.382 nan 8.190 nan 0.000 0.447 227 S N -1.354 114.212 115.700 -0.224 0.000 2.370 227 S HA -0.254 4.215 4.470 -0.001 0.000 0.226 227 S C 1.848 176.366 174.600 -0.136 0.000 1.033 227 S CA 2.043 60.240 58.200 -0.006 0.000 1.011 227 S CB -0.468 62.775 63.200 0.071 0.000 0.852 227 S HN 0.700 nan 8.310 nan 0.000 0.457 228 Y N 1.864 121.922 120.300 -0.403 0.000 2.200 228 Y HA -0.043 4.506 4.550 -0.001 0.000 0.290 228 Y C 1.945 177.654 175.900 -0.318 0.000 1.137 228 Y CA 1.043 58.895 58.100 -0.414 0.000 1.163 228 Y CB -0.340 37.651 38.460 -0.781 0.000 0.988 228 Y HN 0.153 nan 8.280 nan 0.000 0.518 229 I N -0.215 120.198 120.570 -0.262 0.000 2.151 229 I HA -0.417 3.752 4.170 -0.001 0.000 0.243 229 I C 2.229 178.168 176.117 -0.296 0.000 1.080 229 I CA 1.997 63.153 61.300 -0.241 0.000 1.339 229 I CB -0.313 37.489 38.000 -0.331 0.000 1.039 229 I HN 0.345 nan 8.210 nan 0.000 0.409 230 M N -0.962 118.370 119.600 -0.447 0.000 2.486 230 M HA 0.087 4.566 4.480 -0.001 0.000 0.264 230 M C 1.834 178.002 176.300 -0.220 0.000 1.125 230 M CA 1.165 56.114 55.300 -0.585 0.000 1.144 230 M CB 0.033 32.205 32.600 -0.713 0.000 1.353 230 M HN 0.289 nan 8.290 nan 0.000 0.466 231 G N -0.984 107.679 108.800 -0.227 0.000 3.228 231 G HA2 0.204 4.164 3.960 -0.001 0.000 0.245 231 G HA3 0.204 4.164 3.960 -0.001 0.000 0.245 231 G C 1.292 176.029 174.900 -0.272 0.000 1.051 231 G CA 0.351 45.337 45.100 -0.189 0.000 0.809 231 G HN 0.470 nan 8.290 nan 0.000 0.531 232 G N 1.233 109.722 108.800 -0.518 0.000 2.442 232 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 232 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 232 G C 1.580 176.245 174.900 -0.392 0.000 1.141 232 G CA 1.277 45.916 45.100 -0.769 0.000 0.763 232 G HN 0.467 nan 8.290 nan 0.000 0.554 233 K N -0.426 119.802 120.400 -0.285 0.000 2.025 233 K HA -0.005 4.315 4.320 -0.001 0.000 0.207 233 K C 2.407 178.923 176.600 -0.141 0.000 1.049 233 K CA 1.096 57.287 56.287 -0.159 0.000 0.933 233 K CB -0.251 32.192 32.500 -0.096 0.000 0.714 233 K HN 0.253 nan 8.250 nan 0.000 0.438 234 L N 1.193 122.322 121.223 -0.156 0.000 2.093 234 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 234 L C 1.955 178.721 176.870 -0.172 0.000 1.085 234 L CA 1.896 56.613 54.840 -0.204 0.000 0.755 234 L CB -0.711 41.220 42.059 -0.213 0.000 0.904 234 L HN 0.172 nan 8.230 nan 0.000 0.435 235 T N -0.100 114.378 114.554 -0.126 0.000 2.708 235 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 235 T C 1.787 176.467 174.700 -0.034 0.000 1.037 235 T CA 1.564 63.626 62.100 -0.063 0.000 1.146 235 T CB -0.378 68.465 68.868 -0.041 0.000 0.865 235 T HN 0.382 nan 8.240 nan 0.000 0.435 236 N N 0.838 119.510 118.700 -0.048 0.000 2.104 236 N HA -0.103 4.637 4.740 -0.001 0.000 0.190 236 N C 2.084 177.583 175.510 -0.019 0.000 1.024 236 N CA 1.041 54.081 53.050 -0.017 0.000 0.853 236 N CB -0.238 38.238 38.487 -0.018 0.000 1.008 236 N HN 0.387 nan 8.380 nan 0.000 0.424 237 R N 0.700 121.168 120.500 -0.053 0.000 2.075 237 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 237 R C 2.306 178.612 176.300 0.009 0.000 1.126 237 R CA 1.038 57.114 56.100 -0.040 0.000 0.963 237 R CB -0.051 30.190 30.300 -0.099 0.000 0.858 237 R HN 0.159 nan 8.270 nan 0.000 0.435 238 M N 0.064 119.659 119.600 -0.008 0.000 2.117 238 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 238 M C 2.195 178.567 176.300 0.120 0.000 1.065 238 M CA 1.621 56.986 55.300 0.108 0.000 1.114 238 M CB -0.183 32.472 32.600 0.092 0.000 1.361 238 M HN 0.188 nan 8.290 nan 0.000 0.408 239 I N -0.360 120.252 120.570 0.071 0.000 2.315 239 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 239 I C 2.677 178.809 176.117 0.024 0.000 1.117 239 I CA 1.332 62.670 61.300 0.063 0.000 1.404 239 I CB -0.435 37.602 38.000 0.061 0.000 1.071 239 I HN 0.291 nan 8.210 nan 0.000 0.419 240 E N 0.805 121.013 120.200 0.013 0.000 2.110 240 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 240 E C 1.645 178.216 176.600 -0.049 0.000 0.988 240 E CA 1.765 58.154 56.400 -0.017 0.000 0.804 240 E CB -0.368 29.325 29.700 -0.010 0.000 0.745 240 E HN 0.506 nan 8.360 nan 0.000 0.458 241 D N -0.140 120.258 120.400 -0.004 0.000 2.123 241 D HA -0.107 4.532 4.640 -0.001 0.000 0.196 241 D C 1.932 178.009 176.300 -0.371 0.000 0.992 241 D CA 1.065 55.026 54.000 -0.065 0.000 0.833 241 D CB -0.379 40.555 40.800 0.223 0.000 0.954 241 D HN 0.269 nan 8.370 nan 0.000 0.455 242 L N 1.325 122.437 121.223 -0.184 0.000 2.012 242 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 242 L C 1.996 178.701 176.870 -0.274 0.000 1.073 242 L CA 1.359 56.058 54.840 -0.236 0.000 0.748 242 L CB -0.969 41.095 42.059 0.009 0.000 0.891 242 L HN 0.034 nan 8.230 nan 0.000 0.431 243 N N -0.172 118.419 118.700 -0.181 0.000 2.166 243 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 243 N C 1.508 176.890 175.510 -0.212 0.000 1.019 243 N CA 1.132 54.076 53.050 -0.177 0.000 0.856 243 N CB -0.443 37.978 38.487 -0.110 0.000 0.993 243 N HN 0.386 nan 8.380 nan 0.000 0.426 244 N N 1.030 119.597 118.700 -0.221 0.000 2.381 244 N HA -0.031 4.708 4.740 -0.001 0.000 0.182 244 N C 1.419 176.777 175.510 -0.253 0.000 1.025 244 N CA 0.615 53.543 53.050 -0.203 0.000 0.888 244 N CB -0.209 38.182 38.487 -0.160 0.000 0.965 244 N HN 0.237 nan 8.380 nan 0.000 0.438 245 A N -0.104 122.478 122.820 -0.395 0.000 2.119 245 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 245 A C 2.177 179.639 177.584 -0.204 0.000 1.152 245 A CA 0.714 52.539 52.037 -0.352 0.000 0.708 245 A CB 0.018 18.660 19.000 -0.596 0.000 0.805 245 A HN 0.107 nan 8.150 nan 0.000 0.460 246 V N 0.997 120.756 119.914 -0.258 0.000 2.795 246 V HA -0.073 4.046 4.120 -0.001 0.000 0.243 246 V C 1.868 177.835 176.094 -0.211 0.000 1.069 246 V CA 1.448 63.561 62.300 -0.311 0.000 1.089 246 V CB -0.577 30.877 31.823 -0.616 0.000 0.756 246 V HN 0.810 nan 8.190 nan 0.000 0.471 247 N N 1.019 119.610 118.700 -0.181 0.000 2.398 247 N HA 0.163 4.903 4.740 -0.001 0.000 0.188 247 N C 1.379 176.836 175.510 -0.087 0.000 1.122 247 N CA 1.022 53.998 53.050 -0.123 0.000 0.866 247 N CB 0.412 38.831 38.487 -0.113 0.000 0.970 247 N HN 0.443 nan 8.380 nan 0.000 0.462 248 G N -1.296 107.451 108.800 -0.089 0.000 2.176 248 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.253 248 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.253 248 G C 1.193 176.049 174.900 -0.073 0.000 0.979 248 G CA 0.759 45.819 45.100 -0.067 0.000 0.641 248 G HN 0.796 nan 8.290 nan 0.000 0.530 249 K N -0.484 119.866 120.400 -0.084 0.000 2.148 249 K HA 0.599 4.918 4.320 -0.001 0.000 0.204 249 K C 1.448 177.996 176.600 -0.086 0.000 1.050 249 K CA 2.163 58.404 56.287 -0.077 0.000 0.942 249 K CB -0.063 32.393 32.500 -0.073 0.000 0.724 249 K HN 1.674 nan 8.250 nan 0.000 0.446 250 S N -0.886 114.754 115.700 -0.100 0.000 2.536 250 S HA 0.413 4.882 4.470 -0.001 0.000 0.287 250 S C -0.058 174.471 174.600 -0.119 0.000 1.101 250 S CA -0.414 57.719 58.200 -0.112 0.000 0.950 250 S CB 2.079 65.261 63.200 -0.031 0.000 1.056 250 S HN 0.148 nan 8.310 nan 0.000 0.481 251 K N 2.402 122.680 120.400 -0.204 0.000 2.358 251 K HA 0.258 4.577 4.320 -0.001 0.000 0.197 251 K C -0.597 175.961 176.600 -0.071 0.000 1.025 251 K CA -0.165 56.038 56.287 -0.141 0.000 1.104 251 K CB -0.572 31.828 32.500 -0.166 0.000 0.855 251 K HN 0.679 nan 8.250 nan 0.000 0.531 252 Y N 1.921 122.284 120.300 0.105 0.000 2.597 252 Y HA 0.078 4.626 4.550 -0.002 0.000 0.336 252 Y C 1.624 177.707 175.900 0.304 0.000 1.216 252 Y CA -0.331 57.886 58.100 0.196 0.000 1.463 252 Y CB 0.592 39.212 38.460 0.266 0.000 1.303 252 Y HN -0.177 nan 8.280 nan 0.000 0.576 253 K N 2.059 122.679 120.400 0.367 0.000 2.314 253 K HA 0.115 4.435 4.320 -0.001 0.000 0.198 253 K C 0.109 176.641 176.600 -0.113 0.000 1.045 253 K CA 0.621 57.039 56.287 0.218 0.000 0.988 253 K CB 0.339 32.902 32.500 0.105 0.000 0.783 253 K HN 0.760 nan 8.250 nan 0.000 0.484 254 M N 0.768 120.311 119.600 -0.095 0.000 2.365 254 M HA 0.145 4.625 4.480 -0.001 0.000 0.287 254 M C -1.573 174.627 176.300 -0.168 0.000 1.154 254 M CA -0.339 54.698 55.300 -0.438 0.000 0.941 254 M CB 2.394 34.817 32.600 -0.295 0.000 1.704 254 M HN 0.007 nan 8.290 nan 0.000 0.479 255 T N 1.091 115.526 114.554 -0.199 0.000 2.823 255 T HA 0.574 4.924 4.350 -0.001 0.000 0.279 255 T C -1.338 173.265 174.700 -0.162 0.000 0.998 255 T CA -0.501 61.544 62.100 -0.090 0.000 0.994 255 T CB 1.465 70.397 68.868 0.105 0.000 0.960 255 T HN 0.579 nan 8.240 nan 0.000 0.448 256 Y N 3.266 123.283 120.300 -0.471 0.000 2.329 256 Y HA 0.537 5.086 4.550 -0.002 0.000 0.328 256 Y C -2.249 173.337 175.900 -0.524 0.000 0.992 256 Y CA -2.788 55.087 58.100 -0.375 0.000 1.151 256 Y CB 0.946 39.257 38.460 -0.248 0.000 1.150 256 Y HN 0.735 nan 8.280 nan 0.000 0.450 257 Y N 3.701 124.034 120.300 0.055 0.000 2.385 257 Y HA 0.394 4.944 4.550 -0.001 0.000 0.341 257 Y C 0.578 176.359 175.900 -0.198 0.000 0.965 257 Y CA -0.523 57.501 58.100 -0.126 0.000 1.180 257 Y CB 1.611 40.081 38.460 0.017 0.000 1.139 257 Y HN 0.598 nan 8.280 nan 0.000 0.502 258 S N 2.886 118.366 115.700 -0.367 0.000 2.416 258 S HA 0.722 5.191 4.470 -0.001 0.000 0.287 258 S C 0.311 174.850 174.600 -0.101 0.000 1.139 258 S CA 0.046 58.087 58.200 -0.265 0.000 1.058 258 S CB -0.194 62.745 63.200 -0.435 0.000 0.967 258 S HN 0.970 nan 8.310 nan 0.000 0.495 259 G N 3.497 112.259 108.800 -0.063 0.000 3.137 259 G HA2 0.510 4.469 3.960 -0.001 0.000 0.196 259 G HA3 0.510 4.469 3.960 -0.001 0.000 0.196 259 G C -1.198 173.499 174.900 -0.339 0.000 1.135 259 G CA -0.496 44.529 45.100 -0.125 0.000 0.803 259 G HN 0.712 nan 8.290 nan 0.000 0.619 260 H N -1.401 117.700 119.070 0.051 0.000 2.908 260 H HA 0.545 5.101 4.556 -0.001 0.000 0.350 260 H C 1.307 176.593 175.328 -0.070 0.000 1.217 260 H CA -0.156 55.905 56.048 0.022 0.000 1.168 260 H CB 1.885 31.689 29.762 0.069 0.000 1.891 260 H HN 0.599 nan 8.280 nan 0.000 0.566 261 A N 0.814 123.657 122.820 0.038 0.000 1.917 261 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 261 A C 2.340 179.845 177.584 -0.131 0.000 1.182 261 A CA 1.542 53.551 52.037 -0.046 0.000 0.633 261 A CB -0.954 18.030 19.000 -0.026 0.000 0.819 261 A HN 0.591 nan 8.150 nan 0.000 0.448 262 L N -0.700 120.440 121.223 -0.137 0.000 2.131 262 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 262 L C 2.741 179.418 176.870 -0.323 0.000 1.092 262 L CA 1.706 56.350 54.840 -0.326 0.000 0.759 262 L CB -1.156 40.733 42.059 -0.284 0.000 0.903 262 L HN 0.389 nan 8.230 nan 0.000 0.435 263 T N 0.461 114.945 114.554 -0.116 0.000 2.708 263 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 263 T C 2.001 176.628 174.700 -0.122 0.000 1.037 263 T CA 1.250 63.305 62.100 -0.075 0.000 1.146 263 T CB -0.272 68.620 68.868 0.040 0.000 0.865 263 T HN 0.195 nan 8.240 nan 0.000 0.435 264 L N 0.185 121.346 121.223 -0.103 0.000 2.027 264 L HA 0.007 4.347 4.340 -0.001 0.000 0.206 264 L C 2.543 179.279 176.870 -0.223 0.000 1.074 264 L CA 1.008 55.803 54.840 -0.074 0.000 0.745 264 L CB -0.615 41.474 42.059 0.051 0.000 0.898 264 L HN 0.209 nan 8.230 nan 0.000 0.433 265 L N -0.014 120.969 121.223 -0.399 0.000 2.042 265 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 265 L C 2.788 179.262 176.870 -0.661 0.000 1.076 265 L CA 1.753 56.211 54.840 -0.636 0.000 0.749 265 L CB -0.567 40.828 42.059 -1.106 0.000 0.893 265 L HN 0.428 nan 8.230 nan 0.000 0.432 266 E N -0.555 119.242 120.200 -0.671 0.000 2.152 266 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 266 E C 2.086 178.604 176.600 -0.137 0.000 0.983 266 E CA 1.235 57.458 56.400 -0.295 0.000 0.818 266 E CB -0.251 29.339 29.700 -0.184 0.000 0.758 266 E HN 0.285 nan 8.360 nan 0.000 0.467 267 V N 1.404 121.234 119.914 -0.141 0.000 2.323 267 V HA -0.204 3.915 4.120 -0.001 0.000 0.244 267 V C 2.529 178.598 176.094 -0.042 0.000 1.041 267 V CA 1.525 63.783 62.300 -0.071 0.000 1.025 267 V CB -0.328 31.468 31.823 -0.046 0.000 0.656 267 V HN 0.319 nan 8.190 nan 0.000 0.451 268 M N 0.506 120.057 119.600 -0.082 0.000 2.108 268 M HA -0.114 4.365 4.480 -0.001 0.000 0.261 268 M C 2.314 178.596 176.300 -0.030 0.000 1.066 268 M CA 2.181 57.434 55.300 -0.078 0.000 1.107 268 M CB -1.757 30.725 32.600 -0.197 0.000 1.356 268 M HN 0.457 nan 8.290 nan 0.000 0.406 269 G N -0.666 108.116 108.800 -0.030 0.000 2.408 269 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 269 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 269 G C 1.543 176.473 174.900 0.050 0.000 1.150 269 G CA 1.329 46.452 45.100 0.038 0.000 0.776 269 G HN 0.404 nan 8.290 nan 0.000 0.542 270 T N 1.321 115.896 114.554 0.034 0.000 2.788 270 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 270 T C 2.181 176.936 174.700 0.091 0.000 1.044 270 T CA 0.659 62.794 62.100 0.059 0.000 1.139 270 T CB -0.163 68.721 68.868 0.028 0.000 0.867 270 T HN 0.142 nan 8.240 nan 0.000 0.454 271 L N 0.382 121.663 121.223 0.097 0.000 2.610 271 L HA 0.226 4.566 4.340 -0.001 0.000 0.232 271 L C 1.814 178.828 176.870 0.240 0.000 1.149 271 L CA 0.314 55.263 54.840 0.180 0.000 0.872 271 L CB -0.454 41.724 42.059 0.198 0.000 0.992 271 L HN 0.481 nan 8.230 nan 0.000 0.447 272 G N 0.643 109.537 108.800 0.156 0.000 2.136 272 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.242 272 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.242 272 G C 0.379 175.348 174.900 0.116 0.000 0.989 272 G CA 0.227 45.421 45.100 0.157 0.000 0.682 272 G HN 0.321 nan 8.290 nan 0.000 0.522 273 V N -2.233 117.728 119.914 0.079 0.000 2.572 273 V HA 0.528 4.647 4.120 -0.001 0.000 0.274 273 V C -1.574 174.509 176.094 -0.018 0.000 1.075 273 V CA -1.809 60.511 62.300 0.033 0.000 1.237 273 V CB 0.863 32.705 31.823 0.032 0.000 1.517 273 V HN 0.196 nan 8.190 nan 0.000 0.616 274 P HA 0.189 nan 4.420 nan 0.000 0.267 274 P C 0.124 177.381 177.300 -0.072 0.000 1.200 274 P CA 0.110 63.192 63.100 -0.030 0.000 0.772 274 P CB 1.377 33.086 31.700 0.015 0.000 0.855 275 L N 2.427 123.573 121.223 -0.128 0.000 2.452 275 L HA 0.102 4.441 4.340 -0.001 0.000 0.267 275 L C 1.531 178.361 176.870 -0.066 0.000 1.188 275 L CA 0.107 54.859 54.840 -0.147 0.000 0.821 275 L CB 0.037 41.962 42.059 -0.223 0.000 1.102 275 L HN 0.322 nan 8.230 nan 0.000 0.470 276 D N -0.335 120.041 120.400 -0.039 0.000 2.354 276 D HA 0.024 4.663 4.640 -0.001 0.000 0.209 276 D C 0.620 176.923 176.300 0.005 0.000 1.015 276 D CA 0.594 54.588 54.000 -0.010 0.000 0.867 276 D CB 0.545 41.355 40.800 0.017 0.000 0.933 276 D HN 0.706 nan 8.370 nan 0.000 0.520 277 T N -2.210 112.348 114.554 0.007 0.000 2.906 277 T HA 0.691 5.040 4.350 -0.001 0.000 0.295 277 T C -0.319 174.393 174.700 0.021 0.000 1.061 277 T CA -1.000 61.118 62.100 0.030 0.000 1.000 277 T CB 2.587 71.483 68.868 0.047 0.000 1.103 277 T HN -0.047 nan 8.240 nan 0.000 0.486 278 A N 3.059 125.897 122.820 0.031 0.000 2.477 278 A HA 0.590 4.910 4.320 -0.001 0.000 0.246 278 A C -2.296 175.291 177.584 0.005 0.000 1.078 278 A CA -1.210 50.838 52.037 0.019 0.000 0.770 278 A CB -0.909 18.114 19.000 0.037 0.000 1.011 278 A HN 0.721 nan 8.150 nan 0.000 0.494 279 P HA 0.208 nan 4.420 nan 0.000 0.267 279 P C 0.652 177.900 177.300 -0.086 0.000 1.209 279 P CA 0.534 63.650 63.100 0.026 0.000 0.763 279 P CB 0.688 32.415 31.700 0.045 0.000 0.816 280 G N 2.416 111.153 108.800 -0.105 0.000 2.621 280 G HA2 0.209 4.168 3.960 -0.001 0.000 0.271 280 G HA3 0.209 4.168 3.960 -0.001 0.000 0.271 280 G C -0.835 173.940 174.900 -0.208 0.000 1.236 280 G CA -0.401 44.561 45.100 -0.229 0.000 0.958 280 G HN 0.299 nan 8.290 nan 0.000 0.512 281 Y N -0.268 119.991 120.300 -0.069 0.000 2.702 281 Y HA 0.251 4.800 4.550 -0.001 0.000 0.336 281 Y C 1.421 177.266 175.900 -0.092 0.000 1.235 281 Y CA 0.694 58.739 58.100 -0.092 0.000 1.492 281 Y CB 0.434 38.867 38.460 -0.046 0.000 1.308 281 Y HN 1.002 nan 8.280 nan 0.000 0.589 282 A N 1.637 124.500 122.820 0.071 0.000 2.847 282 A HA -0.252 4.067 4.320 -0.001 0.000 0.263 282 A C 0.846 178.392 177.584 -0.063 0.000 1.391 282 A CA 0.756 52.792 52.037 -0.001 0.000 0.866 282 A CB -2.166 16.837 19.000 0.004 0.000 1.057 282 A HN 0.545 nan 8.150 nan 0.000 0.673 283 S N 1.323 116.973 115.700 -0.084 0.000 2.573 283 S HA 0.451 4.920 4.470 -0.001 0.000 0.277 283 S C 0.432 174.943 174.600 -0.148 0.000 1.346 283 S CA 0.395 58.498 58.200 -0.163 0.000 1.034 283 S CB 0.314 63.445 63.200 -0.115 0.000 0.879 283 S HN 1.088 nan 8.310 nan 0.000 0.528 284 N N 0.965 119.511 118.700 -0.257 0.000 2.598 284 N HA 0.446 5.186 4.740 -0.001 0.000 0.263 284 N C -1.765 173.664 175.510 -0.135 0.000 1.254 284 N CA -0.770 52.196 53.050 -0.139 0.000 0.863 284 N CB 1.572 39.982 38.487 -0.127 0.000 1.586 284 N HN 0.570 nan 8.380 nan 0.000 0.491 285 L N -0.039 121.198 121.223 0.024 0.000 2.408 285 L HA 0.624 4.963 4.340 -0.001 0.000 0.268 285 L C -1.492 175.426 176.870 0.080 0.000 0.986 285 L CA -0.440 54.469 54.840 0.116 0.000 0.820 285 L CB 2.046 44.239 42.059 0.225 0.000 1.303 285 L HN 0.628 nan 8.230 nan 0.000 0.411 286 E N 4.837 125.090 120.200 0.088 0.000 2.234 286 E HA 0.494 4.844 4.350 -0.001 0.000 0.266 286 E C -1.191 175.473 176.600 0.108 0.000 0.877 286 E CA -0.274 56.163 56.400 0.062 0.000 0.758 286 E CB 2.455 32.187 29.700 0.053 0.000 1.170 286 E HN 0.548 nan 8.360 nan 0.000 0.415 287 M N 2.310 121.962 119.600 0.087 0.000 2.080 287 M HA 0.302 4.782 4.480 -0.001 0.000 0.350 287 M C -0.503 175.842 176.300 0.075 0.000 1.173 287 M CA -0.174 55.200 55.300 0.124 0.000 1.052 287 M CB 1.005 33.695 32.600 0.150 0.000 1.577 287 M HN 0.330 nan 8.290 nan 0.000 0.455 288 E N 2.889 123.154 120.200 0.109 0.000 2.175 288 E HA 0.468 4.817 4.350 -0.001 0.000 0.278 288 E C -1.389 175.225 176.600 0.023 0.000 0.969 288 E CA -0.798 55.596 56.400 -0.010 0.000 0.796 288 E CB 2.334 32.067 29.700 0.055 0.000 1.104 288 E HN 0.388 nan 8.360 nan 0.000 0.395 289 L N 4.101 125.278 121.223 -0.076 0.000 2.313 289 L HA 0.401 4.740 4.340 -0.001 0.000 0.283 289 L C -1.745 175.050 176.870 -0.124 0.000 1.013 289 L CA -0.385 54.487 54.840 0.053 0.000 0.816 289 L CB 0.381 42.548 42.059 0.181 0.000 1.236 289 L HN 0.436 nan 8.230 nan 0.000 0.419 290 Y N 3.683 124.050 120.300 0.113 0.000 2.468 290 Y HA 0.560 5.109 4.550 -0.001 0.000 0.342 290 Y C -0.168 175.767 175.900 0.059 0.000 1.021 290 Y CA -0.587 57.556 58.100 0.072 0.000 1.079 290 Y CB 1.830 40.309 38.460 0.031 0.000 1.226 290 Y HN 0.475 nan 8.280 nan 0.000 0.460 291 K N 2.171 122.655 120.400 0.139 0.000 2.376 291 K HA 0.287 4.607 4.320 -0.001 0.000 0.257 291 K C -1.898 174.652 176.600 -0.084 0.000 0.939 291 K CA -0.589 55.635 56.287 -0.105 0.000 0.809 291 K CB 1.145 33.595 32.500 -0.084 0.000 1.121 291 K HN 0.651 nan 8.250 nan 0.000 0.425 292 D N 3.838 124.135 120.400 -0.172 0.000 2.408 292 D HA 0.311 4.950 4.640 -0.001 0.000 0.261 292 D C 0.589 176.798 176.300 -0.152 0.000 1.190 292 D CA 0.772 54.709 54.000 -0.106 0.000 0.910 292 D CB 0.924 41.688 40.800 -0.059 0.000 1.097 292 D HN 0.867 nan 8.370 nan 0.000 0.522 293 G N 3.477 112.197 108.800 -0.133 0.000 2.574 293 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.301 293 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.301 293 G C 0.844 175.627 174.900 -0.196 0.000 1.166 293 G CA 0.829 45.860 45.100 -0.114 0.000 0.971 293 G HN 0.623 nan 8.290 nan 0.000 0.542 294 D N 0.258 120.575 120.400 -0.138 0.000 2.349 294 D HA 0.552 5.191 4.640 -0.001 0.000 0.214 294 D C 0.910 177.119 176.300 -0.150 0.000 1.063 294 D CA 0.813 54.758 54.000 -0.092 0.000 0.847 294 D CB 0.051 40.865 40.800 0.022 0.000 0.933 294 D HN 0.543 nan 8.370 nan 0.000 0.513 295 I N 1.345 121.761 120.570 -0.257 0.000 2.315 295 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 295 I C -0.959 174.967 176.117 -0.318 0.000 1.006 295 I CA -1.325 59.877 61.300 -0.164 0.000 1.265 295 I CB 0.041 37.990 38.000 -0.084 0.000 1.387 295 I HN 0.148 nan 8.210 nan 0.000 0.475 296 Y N 4.224 124.551 120.300 0.045 0.000 2.335 296 Y HA 0.497 5.046 4.550 -0.001 0.000 0.338 296 Y C 0.841 176.783 175.900 0.070 0.000 0.977 296 Y CA -0.659 57.480 58.100 0.063 0.000 1.114 296 Y CB 1.899 40.388 38.460 0.048 0.000 1.182 296 Y HN 0.571 nan 8.280 nan 0.000 0.463 297 T N -0.276 114.416 114.554 0.228 0.000 2.907 297 T HA 0.858 5.207 4.350 -0.001 0.000 0.292 297 T C -1.108 173.734 174.700 0.237 0.000 1.043 297 T CA -0.855 61.348 62.100 0.171 0.000 1.003 297 T CB 1.613 70.526 68.868 0.076 0.000 1.084 297 T HN 0.298 nan 8.240 nan 0.000 0.483 298 V N 1.721 121.736 119.914 0.170 0.000 2.735 298 V HA 0.647 4.766 4.120 -0.001 0.000 0.310 298 V C -0.381 175.796 176.094 0.138 0.000 1.061 298 V CA -0.950 61.463 62.300 0.188 0.000 0.913 298 V CB 1.978 33.888 31.823 0.145 0.000 1.005 298 V HN 0.936 nan 8.190 nan 0.000 0.428 299 K N 3.456 123.971 120.400 0.192 0.000 2.395 299 K HA 0.688 5.007 4.320 -0.001 0.000 0.247 299 K C -1.580 175.165 176.600 0.242 0.000 0.973 299 K CA -0.817 55.545 56.287 0.126 0.000 0.828 299 K CB 2.981 35.455 32.500 -0.043 0.000 1.272 299 K HN 0.413 nan 8.250 nan 0.000 0.439 300 L N 2.285 123.674 121.223 0.276 0.000 2.349 300 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 300 L C -1.072 176.014 176.870 0.359 0.000 0.996 300 L CA -0.687 54.315 54.840 0.270 0.000 0.825 300 L CB 1.559 43.731 42.059 0.187 0.000 1.243 300 L HN 0.621 nan 8.230 nan 0.000 0.412 301 R N 3.789 124.448 120.500 0.265 0.000 2.494 301 R HA 0.394 4.733 4.340 -0.001 0.000 0.305 301 R C -2.049 174.334 176.300 0.139 0.000 0.959 301 R CA -0.499 55.674 56.100 0.122 0.000 0.864 301 R CB 1.809 32.089 30.300 -0.033 0.000 1.159 301 R HN 0.548 nan 8.270 nan 0.000 0.446 302 Y N 4.937 125.232 120.300 -0.009 0.000 2.346 302 Y HA 0.234 4.784 4.550 -0.001 0.000 0.332 302 Y C -0.652 175.226 175.900 -0.036 0.000 0.985 302 Y CA -0.843 57.250 58.100 -0.012 0.000 1.112 302 Y CB 1.267 39.730 38.460 0.005 0.000 1.170 302 Y HN 0.841 nan 8.280 nan 0.000 0.447 303 N N 4.339 122.599 118.700 -0.733 0.000 2.714 303 N HA -0.203 4.536 4.740 -0.001 0.000 0.252 303 N C 0.841 176.202 175.510 -0.249 0.000 1.014 303 N CA 1.838 54.575 53.050 -0.521 0.000 0.735 303 N CB -1.151 36.972 38.487 -0.607 0.000 0.924 303 N HN 1.393 nan 8.380 nan 0.000 0.540 304 G N -2.833 105.842 108.800 -0.209 0.000 2.159 304 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.256 304 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.256 304 G C -0.239 174.552 174.900 -0.182 0.000 0.977 304 G CA 0.626 45.617 45.100 -0.182 0.000 0.652 304 G HN 0.559 nan 8.290 nan 0.000 0.531 305 K N -0.865 119.446 120.400 -0.149 0.000 2.468 305 K HA 0.603 4.923 4.320 -0.001 0.000 0.252 305 K C -0.543 176.016 176.600 -0.067 0.000 0.932 305 K CA -1.085 55.139 56.287 -0.104 0.000 0.794 305 K CB 1.420 33.921 32.500 0.003 0.000 1.241 305 K HN 0.320 nan 8.250 nan 0.000 0.428 306 Y N 0.264 120.609 120.300 0.075 0.000 2.480 306 Y HA 0.276 4.825 4.550 -0.001 0.000 0.338 306 Y C 0.763 176.709 175.900 0.077 0.000 1.220 306 Y CA -0.317 57.831 58.100 0.081 0.000 1.430 306 Y CB 0.635 39.136 38.460 0.068 0.000 1.311 306 Y HN 0.268 nan 8.280 nan 0.000 0.575 307 V N 2.421 122.500 119.914 0.274 0.000 2.495 307 V HA 0.567 4.686 4.120 -0.001 0.000 0.298 307 V C -0.100 176.064 176.094 0.117 0.000 1.031 307 V CA -1.469 60.929 62.300 0.163 0.000 0.871 307 V CB 1.174 33.080 31.823 0.138 0.000 0.988 307 V HN 0.668 nan 8.190 nan 0.000 0.432 308 K N 5.526 125.970 120.400 0.073 0.000 2.273 308 K HA 0.650 4.969 4.320 -0.001 0.000 0.287 308 K C -0.433 176.171 176.600 0.006 0.000 1.089 308 K CA -0.268 56.037 56.287 0.030 0.000 0.909 308 K CB 0.049 32.560 32.500 0.020 0.000 1.123 308 K HN 0.688 nan 8.250 nan 0.000 0.473 309 L N 2.874 124.084 121.223 -0.023 0.000 2.464 309 L HA 0.172 4.511 4.340 -0.001 0.000 0.264 309 L C -1.095 175.693 176.870 -0.136 0.000 1.199 309 L CA -1.855 52.934 54.840 -0.085 0.000 0.818 309 L CB 1.153 43.113 42.059 -0.164 0.000 1.102 309 L HN 0.471 nan 8.230 nan 0.000 0.473 310 P HA -0.158 nan 4.420 nan 0.000 0.219 310 P C 1.301 178.495 177.300 -0.178 0.000 1.146 310 P CA 1.278 64.299 63.100 -0.132 0.000 0.808 310 P CB 0.034 31.686 31.700 -0.080 0.000 0.779 311 I N -6.687 113.691 120.570 -0.320 0.000 3.684 311 I HA 0.162 4.331 4.170 -0.001 0.000 0.304 311 I C 0.882 176.912 176.117 -0.144 0.000 1.278 311 I CA 0.227 61.381 61.300 -0.242 0.000 1.272 311 I CB -0.558 37.237 38.000 -0.341 0.000 1.029 311 I HN -0.186 nan 8.210 nan 0.000 0.458 312 M N 2.393 121.918 119.600 -0.126 0.000 2.359 312 M HA 0.239 4.718 4.480 -0.001 0.000 0.322 312 M C -0.038 176.227 176.300 -0.058 0.000 1.166 312 M CA -0.642 54.610 55.300 -0.080 0.000 1.067 312 M CB 1.005 33.565 32.600 -0.067 0.000 1.523 312 M HN 0.183 nan 8.290 nan 0.000 0.467 313 D N 1.242 121.611 120.400 -0.052 0.000 2.478 313 D HA 0.277 4.916 4.640 -0.001 0.000 0.274 313 D C 0.951 177.227 176.300 -0.040 0.000 1.234 313 D CA -0.336 53.639 54.000 -0.043 0.000 1.069 313 D CB 0.214 40.988 40.800 -0.042 0.000 1.113 313 D HN 0.522 nan 8.370 nan 0.000 0.571 314 K N -0.509 119.872 120.400 -0.033 0.000 2.360 314 K HA -0.136 4.183 4.320 -0.001 0.000 0.201 314 K C 1.466 178.046 176.600 -0.034 0.000 1.046 314 K CA 1.566 57.838 56.287 -0.026 0.000 0.940 314 K CB -1.354 31.134 32.500 -0.020 0.000 0.748 314 K HN 0.623 nan 8.250 nan 0.000 0.465 315 N N 0.695 119.361 118.700 -0.056 0.000 2.276 315 N HA 0.021 4.760 4.740 -0.001 0.000 0.212 315 N C -0.744 174.691 175.510 -0.126 0.000 1.127 315 N CA -0.155 52.844 53.050 -0.084 0.000 0.834 315 N CB 0.385 38.812 38.487 -0.100 0.000 1.014 315 N HN 0.331 nan 8.380 nan 0.000 0.491 316 N N 0.792 119.439 118.700 -0.088 0.000 2.740 316 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 316 N C -1.107 174.322 175.510 -0.135 0.000 1.062 316 N CA 1.204 54.199 53.050 -0.091 0.000 0.704 316 N CB -1.544 36.894 38.487 -0.083 0.000 0.968 316 N HN 0.441 nan 8.380 nan 0.000 0.547 317 S N -1.658 113.978 115.700 -0.108 0.000 2.564 317 S HA 0.853 5.322 4.470 -0.001 0.000 0.274 317 S C 0.031 174.598 174.600 -0.055 0.000 1.124 317 S CA -0.282 57.860 58.200 -0.096 0.000 0.869 317 S CB 3.116 66.234 63.200 -0.136 0.000 1.105 317 S HN 0.698 nan 8.310 nan 0.000 0.472 318 C N 0.235 119.521 119.300 -0.024 0.000 3.241 318 C HA 0.930 5.389 4.460 -0.001 0.000 0.312 318 C C 0.276 175.283 174.990 0.027 0.000 1.350 318 C CA -0.346 58.666 59.018 -0.010 0.000 1.415 318 C CB 0.820 28.545 27.740 -0.025 0.000 1.770 318 C HN 1.322 nan 8.230 nan 0.000 0.466 319 S N 0.764 116.485 115.700 0.035 0.000 2.593 319 S HA 0.328 4.797 4.470 -0.001 0.000 0.269 319 S C 0.699 175.350 174.600 0.084 0.000 1.334 319 S CA -0.186 58.056 58.200 0.070 0.000 1.015 319 S CB 0.734 63.973 63.200 0.064 0.000 0.912 319 S HN 1.439 nan 8.310 nan 0.000 0.541 320 L N 1.035 122.326 121.223 0.114 0.000 2.083 320 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 320 L C 1.737 178.646 176.870 0.065 0.000 1.083 320 L CA 1.955 56.849 54.840 0.090 0.000 0.752 320 L CB -1.148 40.956 42.059 0.076 0.000 0.899 320 L HN 0.766 nan 8.230 nan 0.000 0.433 321 D N 0.051 120.489 120.400 0.064 0.000 2.104 321 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 321 D C 2.200 178.534 176.300 0.057 0.000 0.994 321 D CA 1.667 55.697 54.000 0.050 0.000 0.830 321 D CB -0.254 40.576 40.800 0.049 0.000 0.959 321 D HN 0.505 nan 8.370 nan 0.000 0.452 322 A N 0.911 123.765 122.820 0.057 0.000 1.902 322 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 322 A C 2.315 179.955 177.584 0.093 0.000 1.181 322 A CA 0.793 52.864 52.037 0.057 0.000 0.623 322 A CB -0.770 18.247 19.000 0.028 0.000 0.818 322 A HN 0.248 nan 8.150 nan 0.000 0.443 323 L N -0.366 120.914 121.223 0.095 0.000 2.046 323 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 323 L C 2.228 179.195 176.870 0.162 0.000 1.077 323 L CA 1.524 56.451 54.840 0.145 0.000 0.747 323 L CB -0.512 41.620 42.059 0.120 0.000 0.896 323 L HN 0.426 nan 8.230 nan 0.000 0.432 324 N N 0.664 119.425 118.700 0.103 0.000 2.069 324 N HA -0.221 4.518 4.740 -0.001 0.000 0.191 324 N C 1.967 177.527 175.510 0.083 0.000 1.031 324 N CA 2.185 55.281 53.050 0.077 0.000 0.852 324 N CB -0.346 38.167 38.487 0.043 0.000 1.018 324 N HN 0.343 nan 8.380 nan 0.000 0.423 325 K N 0.839 121.293 120.400 0.090 0.000 2.063 325 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 325 K C 2.047 178.722 176.600 0.125 0.000 1.048 325 K CA 1.455 57.794 56.287 0.086 0.000 0.928 325 K CB -1.472 31.074 32.500 0.078 0.000 0.713 325 K HN 0.307 nan 8.250 nan 0.000 0.442 326 Y N 0.244 120.558 120.300 0.025 0.000 2.128 326 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 326 Y C 2.448 178.372 175.900 0.041 0.000 1.154 326 Y CA 2.474 60.591 58.100 0.029 0.000 1.149 326 Y CB -0.348 38.134 38.460 0.037 0.000 0.976 326 Y HN 0.279 nan 8.280 nan 0.000 0.505 327 M N 0.691 120.311 119.600 0.033 0.000 2.117 327 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 327 M C 2.342 178.627 176.300 -0.025 0.000 1.065 327 M CA 2.526 57.805 55.300 -0.034 0.000 1.114 327 M CB -1.136 31.496 32.600 0.052 0.000 1.361 327 M HN 0.416 nan 8.290 nan 0.000 0.408 328 Q N -0.459 119.343 119.800 0.003 0.000 2.096 328 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 328 Q C 2.247 178.222 176.000 -0.042 0.000 0.982 328 Q CA 2.749 58.550 55.803 -0.003 0.000 0.850 328 Q CB -2.001 26.742 28.738 0.009 0.000 0.901 328 Q HN 0.871 nan 8.270 nan 0.000 0.422 329 S N -0.229 115.432 115.700 -0.065 0.000 2.402 329 S HA -0.077 4.392 4.470 -0.001 0.000 0.229 329 S C 2.092 176.584 174.600 -0.179 0.000 1.021 329 S CA 1.277 59.415 58.200 -0.104 0.000 0.974 329 S CB -0.458 62.698 63.200 -0.073 0.000 0.800 329 S HN 0.651 nan 8.310 nan 0.000 0.484 330 I N 2.324 122.775 120.570 -0.199 0.000 2.252 330 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 330 I C 2.461 178.482 176.117 -0.160 0.000 1.102 330 I CA 1.081 62.272 61.300 -0.181 0.000 1.385 330 I CB -0.571 37.361 38.000 -0.113 0.000 1.064 330 I HN 0.289 nan 8.210 nan 0.000 0.414 331 N N 1.030 119.699 118.700 -0.050 0.000 2.069 331 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 331 N C 1.736 177.178 175.510 -0.114 0.000 1.031 331 N CA 1.492 54.535 53.050 -0.013 0.000 0.852 331 N CB -0.325 38.214 38.487 0.087 0.000 1.018 331 N HN 0.461 nan 8.380 nan 0.000 0.423 332 E N 0.752 120.879 120.200 -0.123 0.000 2.106 332 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 332 E C 1.879 178.343 176.600 -0.226 0.000 0.984 332 E CA 0.732 57.051 56.400 -0.135 0.000 0.806 332 E CB -0.016 29.620 29.700 -0.107 0.000 0.750 332 E HN 0.342 nan 8.360 nan 0.000 0.458 333 K N 0.249 120.434 120.400 -0.360 0.000 2.103 333 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 333 K C 0.936 177.101 176.600 -0.726 0.000 1.048 333 K CA 1.226 57.154 56.287 -0.597 0.000 0.930 333 K CB 0.026 32.011 32.500 -0.859 0.000 0.716 333 K HN 0.063 nan 8.250 nan 0.000 0.444 334 F N 0.648 120.371 119.950 -0.379 0.000 2.653 334 F HA 0.199 4.726 4.527 -0.001 0.000 0.304 334 F C 0.863 176.509 175.800 -0.257 0.000 1.092 334 F CA -0.075 57.672 58.000 -0.422 0.000 1.279 334 F CB -0.356 38.114 39.000 -0.884 0.000 1.044 334 F HN -0.016 nan 8.300 nan 0.000 0.564 335 Q N 1.677 121.434 119.800 -0.071 0.000 2.315 335 Q HA 0.464 4.803 4.340 -0.001 0.000 0.289 335 Q C 0.224 176.228 176.000 0.006 0.000 1.044 335 Q CA 0.298 56.095 55.803 -0.010 0.000 0.920 335 Q CB -0.715 28.003 28.738 -0.034 0.000 1.214 335 Q HN 0.482 nan 8.270 nan 0.000 0.392 336 K N 0.434 120.852 120.400 0.030 0.000 2.205 336 K HA 0.601 4.920 4.320 -0.001 0.000 0.279 336 K C 0.287 176.876 176.600 -0.018 0.000 1.027 336 K CA 0.108 56.412 56.287 0.029 0.000 0.932 336 K CB -0.380 32.153 32.500 0.055 0.000 1.032 336 K HN 1.696 nan 8.250 nan 0.000 0.466 337 H N 0.185 119.236 119.070 -0.031 0.000 3.015 337 H HA 0.505 5.060 4.556 -0.001 0.000 0.268 337 H C 0.701 175.905 175.328 -0.207 0.000 1.113 337 H CA 0.331 56.305 56.048 -0.123 0.000 1.479 337 H CB -1.184 28.515 29.762 -0.107 0.000 1.493 337 H HN 1.247 nan 8.280 nan 0.000 0.486 338 H N 1.365 120.294 119.070 -0.235 0.000 2.615 338 H HA 0.564 5.119 4.556 -0.001 0.000 0.363 338 H C -0.653 174.397 175.328 -0.464 0.000 1.148 338 H CA 0.422 56.332 56.048 -0.230 0.000 1.401 338 H CB 0.343 30.000 29.762 -0.174 0.000 1.461 338 H HN 1.013 nan 8.280 nan 0.000 0.588 339 H N -0.215 118.749 119.070 -0.177 0.000 2.895 339 H HA 0.373 4.928 4.556 -0.001 0.000 0.373 339 H C -0.479 174.567 175.328 -0.470 0.000 1.174 339 H CA -0.667 55.216 56.048 -0.276 0.000 1.144 339 H CB 1.374 30.982 29.762 -0.257 0.000 1.793 339 H HN 0.836 nan 8.280 nan 0.000 0.551 340 H N 0.656 119.642 119.070 -0.140 0.000 2.499 340 H HA 0.314 4.870 4.556 -0.001 0.000 0.352 340 H C -0.343 174.727 175.328 -0.430 0.000 1.237 340 H CA -0.062 55.884 56.048 -0.171 0.000 1.343 340 H CB 1.175 30.913 29.762 -0.041 0.000 1.578 340 H HN 0.686 nan 8.280 nan 0.000 0.577 341 H N -1.793 117.400 119.070 0.205 0.000 2.941 341 H HA 0.174 4.730 4.556 -0.001 0.000 0.344 341 H C 0.158 175.560 175.328 0.124 0.000 1.235 341 H CA -0.706 55.424 56.048 0.138 0.000 1.149 341 H CB 1.259 31.084 29.762 0.104 0.000 1.885 341 H HN 0.535 nan 8.280 nan 0.000 0.558 342 H N 0.000 119.179 119.070 0.181 0.000 2.539 342 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 342 H CA 0.000 56.106 56.048 0.097 0.000 1.023 342 H CB 0.000 29.801 29.762 0.065 0.000 1.292 342 H HN 0.000 nan 8.280 nan 0.000 0.496