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 1k1o_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.091 176.117 -0.044 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 16 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 17 V N 3.880 123.785 119.914 -0.014 0.000 2.427 17 V HA 0.678 4.799 4.120 0.001 0.000 0.286 17 V C 1.157 177.257 176.094 0.010 0.000 1.034 17 V CA 0.426 62.721 62.300 -0.008 0.000 0.893 17 V CB 1.338 33.163 31.823 0.004 0.000 0.982 17 V HN 1.135 nan 8.190 nan 0.000 0.452 18 G N 3.432 112.234 108.800 0.004 0.000 2.179 18 G HA2 -0.156 3.805 3.960 0.001 0.000 0.257 18 G HA3 -0.156 3.805 3.960 0.001 0.000 0.257 18 G C 0.485 175.406 174.900 0.035 0.000 1.010 18 G CA 0.317 45.425 45.100 0.013 0.000 0.736 18 G HN 1.311 nan 8.290 nan 0.000 0.513 19 G N -0.812 107.997 108.800 0.016 0.000 2.606 19 G HA2 0.872 4.833 3.960 0.001 0.000 0.262 19 G HA3 0.872 4.833 3.960 0.001 0.000 0.262 19 G C -0.376 174.562 174.900 0.063 0.000 1.394 19 G CA -0.458 44.646 45.100 0.006 0.000 1.044 19 G HN 1.307 nan 8.290 nan 0.000 0.553 20 Y N -3.178 117.105 120.300 -0.027 0.000 2.581 20 Y HA 0.663 5.213 4.550 0.001 0.000 0.345 20 Y C -0.138 175.737 175.900 -0.042 0.000 1.036 20 Y CA -1.372 56.711 58.100 -0.029 0.000 1.042 20 Y CB 0.616 39.062 38.460 -0.023 0.000 1.289 20 Y HN 0.426 nan 8.280 nan 0.000 0.471 21 T N 1.818 116.429 114.554 0.095 0.000 2.817 21 T HA 0.049 4.399 4.350 0.001 0.000 0.295 21 T C 0.870 175.610 174.700 0.067 0.000 0.958 21 T CA -0.162 61.946 62.100 0.013 0.000 1.157 21 T CB 0.199 69.096 68.868 0.049 0.000 0.898 21 T HN 0.922 nan 8.240 nan 0.000 0.536 22 c N 2.637 121.180 118.600 -0.096 0.000 2.432 22 c HA 0.337 4.907 4.570 0.001 0.000 0.277 22 c C 1.696 175.813 174.090 0.044 0.000 1.249 22 c CA 0.462 56.766 56.329 -0.041 0.000 1.725 22 c CB -1.626 40.785 42.510 -0.166 0.000 2.028 22 c HN 1.250 nan 8.230 nan 0.000 0.477 23 G N -0.686 108.119 108.800 0.009 0.000 3.055 23 G HA2 0.438 4.398 3.960 0.001 0.000 0.685 23 G HA3 0.438 4.398 3.960 0.001 0.000 0.685 23 G C -0.427 174.477 174.900 0.006 0.000 1.212 23 G CA -0.477 44.637 45.100 0.023 0.000 0.822 23 G HN 1.123 nan 8.290 nan 0.000 0.610 24 A N 2.581 125.412 122.820 0.019 0.000 2.583 24 A HA 0.384 4.704 4.320 0.001 0.000 0.249 24 A C 1.551 179.143 177.584 0.013 0.000 1.035 24 A CA 1.327 53.379 52.037 0.025 0.000 0.777 24 A CB -0.257 18.763 19.000 0.032 0.000 0.942 24 A HN 2.073 nan 8.150 nan 0.000 0.516 25 N N 1.086 119.791 118.700 0.009 0.000 2.714 25 N HA -0.212 4.529 4.740 0.001 0.000 0.250 25 N C 0.903 176.394 175.510 -0.031 0.000 1.117 25 N CA 1.602 54.648 53.050 -0.007 0.000 0.719 25 N CB -1.871 36.622 38.487 0.011 0.000 1.081 25 N HN 1.085 nan 8.380 nan 0.000 0.557 26 T N -3.958 110.569 114.554 -0.045 0.000 3.088 26 T HA 0.167 4.517 4.350 0.001 0.000 0.259 26 T C 0.955 175.600 174.700 -0.091 0.000 1.122 26 T CA 0.512 62.589 62.100 -0.038 0.000 1.095 26 T CB 0.380 69.242 68.868 -0.010 0.000 0.930 26 T HN 0.061 nan 8.240 nan 0.000 0.508 27 V N 3.677 123.473 119.914 -0.197 0.000 2.326 27 V HA 0.279 4.400 4.120 0.001 0.000 0.254 27 V C -1.533 174.267 176.094 -0.490 0.000 1.022 27 V CA -1.691 60.337 62.300 -0.455 0.000 1.074 27 V CB 0.907 32.425 31.823 -0.509 0.000 1.305 27 V HN 0.208 nan 8.190 nan 0.000 0.506 28 P HA -0.170 nan 4.420 nan 0.000 0.226 28 P C 1.021 178.286 177.300 -0.059 0.000 1.146 28 P CA 1.329 64.366 63.100 -0.105 0.000 0.773 28 P CB 0.056 31.759 31.700 0.006 0.000 0.772 29 Y N -1.281 119.044 120.300 0.042 0.000 2.500 29 Y HA 0.348 4.898 4.550 0.001 0.000 0.270 29 Y C 1.255 177.192 175.900 0.062 0.000 1.134 29 Y CA -1.042 57.088 58.100 0.049 0.000 1.293 29 Y CB -1.374 37.110 38.460 0.040 0.000 1.063 29 Y HN -0.137 nan 8.280 nan 0.000 0.534 30 Q N 2.705 122.388 119.800 -0.194 0.000 2.313 30 Q HA 0.410 4.751 4.340 0.001 0.000 0.266 30 Q C -0.428 175.653 176.000 0.134 0.000 0.989 30 Q CA -0.297 55.487 55.803 -0.031 0.000 0.890 30 Q CB 1.259 29.873 28.738 -0.206 0.000 1.200 30 Q HN 0.358 nan 8.270 nan 0.000 0.396 31 V N 0.711 120.746 119.914 0.202 0.000 3.074 31 V HA 0.850 4.971 4.120 0.001 0.000 0.314 31 V C -0.900 175.355 176.094 0.269 0.000 1.117 31 V CA -0.636 61.788 62.300 0.207 0.000 1.014 31 V CB 2.151 34.046 31.823 0.119 0.000 1.057 31 V HN 0.737 nan 8.190 nan 0.000 0.438 32 S N 2.933 118.707 115.700 0.123 0.000 2.498 32 S HA 0.671 5.142 4.470 0.001 0.000 0.317 32 S C -0.711 173.806 174.600 -0.137 0.000 1.090 32 S CA -0.729 57.490 58.200 0.031 0.000 1.089 32 S CB 0.557 63.602 63.200 -0.259 0.000 0.997 32 S HN 0.808 nan 8.310 nan 0.000 0.470 33 L N 5.542 126.562 121.223 -0.339 0.000 2.281 33 L HA 0.466 4.807 4.340 0.001 0.000 0.285 33 L C 0.737 177.241 176.870 -0.610 0.000 1.074 33 L CA -0.533 53.973 54.840 -0.556 0.000 0.817 33 L CB 0.615 42.100 42.059 -0.957 0.000 1.168 33 L HN 0.667 nan 8.230 nan 0.000 0.434 38 G N 0.567 109.141 108.800 -0.377 0.000 2.194 38 G HA2 -0.111 3.849 3.960 0.001 0.000 0.236 38 G HA3 -0.111 3.849 3.960 0.001 0.000 0.236 38 G C -0.179 174.712 174.900 -0.014 0.000 0.987 38 G CA 0.720 45.726 45.100 -0.156 0.000 0.635 38 G HN 1.966 nan 8.290 nan 0.000 0.520 39 Y N -2.591 117.699 120.300 -0.017 0.000 2.702 39 Y HA 0.683 5.234 4.550 0.001 0.000 0.336 39 Y C -0.476 175.467 175.900 0.072 0.000 1.203 39 Y CA -1.327 56.773 58.100 -0.001 0.000 1.072 39 Y CB 0.124 38.579 38.460 -0.008 0.000 1.327 39 Y HN 0.466 nan 8.280 nan 0.000 0.456 40 H N 2.140 121.253 119.070 0.071 0.000 2.722 40 H HA 0.383 4.939 4.556 0.001 0.000 0.328 40 H C -0.158 175.295 175.328 0.208 0.000 1.067 40 H CA 0.038 56.067 56.048 -0.031 0.000 1.447 40 H CB 0.644 30.310 29.762 -0.161 0.000 1.469 40 H HN 0.669 nan 8.280 nan 0.000 0.544 41 F N 1.013 120.675 119.950 -0.481 0.000 2.834 41 F HA 0.454 4.981 4.527 0.001 0.000 0.332 41 F C -0.522 175.082 175.800 -0.327 0.000 1.056 41 F CA -0.672 57.183 58.000 -0.243 0.000 1.178 41 F CB 0.082 39.069 39.000 -0.023 0.000 1.037 41 F HN 0.464 nan 8.300 nan 0.000 0.580 42 c N 0.541 118.489 118.600 -1.087 0.000 3.312 42 c HA 0.753 5.323 4.570 0.001 0.000 0.332 42 c C 0.554 174.417 174.090 -0.378 0.000 1.340 42 c CA -0.587 55.402 56.329 -0.567 0.000 1.265 42 c CB 1.166 43.401 42.510 -0.459 0.000 1.563 42 c HN 0.690 nan 8.230 nan 0.000 0.471 43 G N -0.105 108.682 108.800 -0.022 0.000 2.552 43 G HA2 0.842 4.802 3.960 0.001 0.000 0.318 43 G HA3 0.842 4.802 3.960 0.001 0.000 0.318 43 G C -0.315 174.614 174.900 0.048 0.000 1.240 43 G CA 0.168 45.361 45.100 0.155 0.000 1.002 43 G HN 1.446 nan 8.290 nan 0.000 0.493 44 G N -1.794 107.069 108.800 0.104 0.000 2.559 44 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 44 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 44 G C -1.410 173.572 174.900 0.137 0.000 1.424 44 G CA -0.314 44.837 45.100 0.085 0.000 0.786 44 G HN 0.882 nan 8.290 nan 0.000 0.485 45 S N -0.516 115.269 115.700 0.141 0.000 2.594 45 S HA 0.499 4.969 4.470 0.001 0.000 0.296 45 S C -0.778 173.919 174.600 0.162 0.000 1.124 45 S CA -0.485 57.827 58.200 0.187 0.000 1.011 45 S CB 1.682 64.984 63.200 0.169 0.000 1.016 45 S HN 0.719 nan 8.310 nan 0.000 0.485 46 L N 4.964 126.296 121.223 0.182 0.000 2.361 46 L HA 0.406 4.746 4.340 0.001 0.000 0.278 46 L C 0.755 177.707 176.870 0.137 0.000 1.113 46 L CA 0.259 55.192 54.840 0.155 0.000 0.849 46 L CB 0.151 42.300 42.059 0.149 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 1.798 122.448 120.570 0.133 0.000 3.854 47 I HA 0.308 4.478 4.170 0.001 0.000 0.312 47 I C 0.276 176.450 176.117 0.096 0.000 1.273 47 I CA -0.077 61.279 61.300 0.094 0.000 1.298 47 I CB -0.285 37.757 38.000 0.071 0.000 1.071 47 I HN 0.730 nan 8.210 nan 0.000 0.428 48 N N 0.185 118.966 118.700 0.134 0.000 3.356 48 N HA 0.009 4.749 4.740 0.001 0.000 0.246 48 N C 0.186 175.771 175.510 0.124 0.000 1.480 48 N CA 0.094 53.218 53.050 0.123 0.000 0.877 48 N CB 0.799 39.363 38.487 0.128 0.000 1.431 48 N HN -0.045 nan 8.380 nan 0.000 0.500 49 S N -0.580 115.177 115.700 0.095 0.000 2.440 49 S HA -0.223 4.247 4.470 0.001 0.000 0.240 49 S C 1.004 175.625 174.600 0.036 0.000 1.014 49 S CA 1.341 59.579 58.200 0.063 0.000 0.980 49 S CB -0.493 62.735 63.200 0.046 0.000 0.775 49 S HN 0.653 nan 8.310 nan 0.000 0.499 50 Q N -1.378 118.453 119.800 0.052 0.000 2.189 50 Q HA 0.297 4.638 4.340 0.001 0.000 0.223 50 Q C -1.009 174.817 176.000 -0.290 0.000 0.828 50 Q CA -0.242 55.491 55.803 -0.116 0.000 0.967 50 Q CB 0.541 29.187 28.738 -0.154 0.000 1.139 50 Q HN 0.614 nan 8.270 nan 0.000 0.497 51 W N 0.483 121.786 121.300 0.005 0.000 2.785 51 W HA 0.571 5.231 4.660 0.000 0.000 0.333 51 W C -0.869 175.658 176.519 0.014 0.000 1.062 51 W CA -0.678 56.666 57.345 -0.000 0.000 1.233 51 W CB 1.556 31.004 29.460 -0.021 0.000 1.413 51 W HN -0.340 nan 8.180 nan 0.000 0.489 52 V N 3.496 123.575 119.914 0.274 0.000 2.680 52 V HA 0.588 4.709 4.120 0.001 0.000 0.309 52 V C -0.625 175.584 176.094 0.193 0.000 1.052 52 V CA -1.089 61.320 62.300 0.183 0.000 0.908 52 V CB 1.875 33.761 31.823 0.106 0.000 1.001 52 V HN 0.286 nan 8.190 nan 0.000 0.431 53 V N 3.252 123.254 119.914 0.147 0.000 2.513 53 V HA 0.804 4.924 4.120 0.001 0.000 0.299 53 V C 0.076 176.225 176.094 0.092 0.000 1.035 53 V CA -0.007 62.369 62.300 0.127 0.000 0.889 53 V CB 1.736 33.625 31.823 0.110 0.000 0.988 53 V HN 0.958 nan 8.190 nan 0.000 0.440 54 S N 2.403 118.143 115.700 0.067 0.000 2.880 54 S HA 0.872 5.343 4.470 0.001 0.000 0.308 54 S C -0.709 173.868 174.600 -0.038 0.000 1.195 54 S CA 0.103 58.311 58.200 0.013 0.000 0.866 54 S CB 1.686 64.880 63.200 -0.010 0.000 1.254 54 S HN 1.191 nan 8.310 nan 0.000 0.571 55 A N 0.649 123.392 122.820 -0.129 0.000 2.310 55 A HA 0.742 5.062 4.320 0.001 0.000 0.299 55 A C 1.206 178.619 177.584 -0.285 0.000 1.147 55 A CA 0.167 52.064 52.037 -0.233 0.000 0.818 55 A CB 0.376 19.128 19.000 -0.413 0.000 1.096 55 A HN 1.379 nan 8.150 nan 0.000 0.495 56 A N 1.134 123.746 122.820 -0.346 0.000 1.978 56 A HA -0.176 4.144 4.320 0.001 0.000 0.220 56 A C 1.739 179.086 177.584 -0.395 0.000 1.170 56 A CA 1.816 53.539 52.037 -0.523 0.000 0.636 56 A CB -1.042 17.238 19.000 -1.200 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.448 57 H N -2.417 116.529 119.070 -0.207 0.000 2.559 57 H HA -0.008 4.548 4.556 0.001 0.000 0.273 57 H C 1.308 176.705 175.328 0.116 0.000 1.000 57 H CA 1.156 57.236 56.048 0.052 0.000 1.195 57 H CB -0.521 29.331 29.762 0.151 0.000 1.368 57 H HN 0.411 nan 8.280 nan 0.000 0.592 58 c N 0.958 119.495 118.600 -0.104 0.000 2.697 58 c HA 0.077 4.648 4.570 0.001 0.000 0.267 58 c C 0.961 175.175 174.090 0.207 0.000 1.278 58 c CA -0.664 55.719 56.329 0.090 0.000 1.708 58 c CB -2.093 40.397 42.510 -0.033 0.000 1.860 58 c HN 0.603 nan 8.230 nan 0.000 0.589 59 Y N 3.150 123.473 120.300 0.039 0.000 2.811 59 Y HA 0.199 4.749 4.550 0.001 0.000 0.334 59 Y C 0.323 176.237 175.900 0.023 0.000 1.247 59 Y CA 1.127 59.250 58.100 0.038 0.000 1.526 59 Y CB 0.110 38.575 38.460 0.007 0.000 1.284 59 Y HN 0.328 nan 8.280 nan 0.000 0.586 60 K N 3.631 123.463 120.400 -0.945 0.000 2.607 60 K HA 0.374 4.694 4.320 0.001 0.000 0.287 60 K C -1.746 174.420 176.600 -0.723 0.000 0.996 60 K CA -0.789 54.975 56.287 -0.872 0.000 0.876 60 K CB 1.845 33.965 32.500 -0.633 0.000 1.496 60 K HN 0.560 nan 8.250 nan 0.000 0.415 61 S N 0.147 115.548 115.700 -0.499 0.000 2.525 61 S HA 0.629 5.099 4.470 0.001 0.000 0.290 61 S C -0.208 174.272 174.600 -0.200 0.000 1.152 61 S CA 0.818 58.865 58.200 -0.256 0.000 1.072 61 S CB 1.005 64.112 63.200 -0.155 0.000 1.027 61 S HN 1.033 nan 8.310 nan 0.000 0.500 62 G N 3.988 112.713 108.800 -0.126 0.000 2.545 62 G HA2 -0.156 3.804 3.960 0.001 0.000 0.279 62 G HA3 -0.156 3.804 3.960 0.001 0.000 0.279 62 G C -0.443 174.391 174.900 -0.109 0.000 1.131 62 G CA -0.203 44.831 45.100 -0.111 0.000 1.100 62 G HN 0.696 nan 8.290 nan 0.000 0.525 63 I N 0.273 120.807 120.570 -0.059 0.000 2.377 63 I HA 0.427 4.597 4.170 0.001 0.000 0.293 63 I C 0.408 176.507 176.117 -0.030 0.000 0.987 63 I CA -0.648 60.650 61.300 -0.003 0.000 1.185 63 I CB 1.945 39.984 38.000 0.065 0.000 1.341 63 I HN 0.351 nan 8.210 nan 0.000 0.455 64 Q N 5.764 125.533 119.800 -0.052 0.000 2.322 64 Q HA 0.489 4.829 4.340 0.001 0.000 0.265 64 Q C -1.563 174.380 176.000 -0.095 0.000 0.985 64 Q CA -0.698 55.056 55.803 -0.080 0.000 0.849 64 Q CB 2.154 30.814 28.738 -0.130 0.000 1.274 64 Q HN 0.499 nan 8.270 nan 0.000 0.449 65 V N 4.937 124.816 119.914 -0.058 0.000 2.432 65 V HA 0.416 4.537 4.120 0.001 0.000 0.275 65 V C -0.084 176.005 176.094 -0.009 0.000 1.043 65 V CA -0.377 61.898 62.300 -0.043 0.000 0.925 65 V CB 1.177 32.993 31.823 -0.011 0.000 0.985 65 V HN 0.730 nan 8.190 nan 0.000 0.466 66 R N 5.296 125.780 120.500 -0.028 0.000 2.310 66 R HA 0.682 5.022 4.340 0.001 0.000 0.324 66 R C -0.986 175.387 176.300 0.121 0.000 0.955 66 R CA -0.515 55.625 56.100 0.066 0.000 0.830 66 R CB 1.432 31.648 30.300 -0.141 0.000 1.154 66 R HN 0.589 nan 8.270 nan 0.000 0.458 70 E N 0.209 120.509 120.200 0.166 0.000 2.242 70 E HA 0.474 4.824 4.350 0.001 0.000 0.275 70 E C -0.075 176.713 176.600 0.313 0.000 1.002 70 E CA -0.368 56.153 56.400 0.201 0.000 0.841 70 E CB 2.784 32.560 29.700 0.126 0.000 1.109 70 E HN 0.194 nan 8.360 nan 0.000 0.394 71 D N 0.559 121.122 120.400 0.272 0.000 3.045 71 D HA -0.054 4.586 4.640 0.001 0.000 0.196 71 D C -0.247 176.272 176.300 0.366 0.000 1.520 71 D CA -0.092 54.090 54.000 0.302 0.000 1.466 71 D CB 0.225 41.114 40.800 0.148 0.000 1.152 71 D HN 0.257 nan 8.370 nan 0.000 0.254 72 N N 1.223 120.032 118.700 0.182 0.000 2.408 72 N HA 0.105 4.845 4.740 0.001 0.000 0.257 72 N C 1.183 176.692 175.510 -0.002 0.000 1.064 72 N CA -0.087 53.034 53.050 0.118 0.000 0.952 72 N CB 0.768 39.301 38.487 0.076 0.000 1.093 72 N HN 0.455 nan 8.380 nan 0.000 0.490 73 I N 0.388 120.857 120.570 -0.167 0.000 3.291 73 I HA 0.096 4.267 4.170 0.001 0.000 0.279 73 I C 0.572 176.588 176.117 -0.168 0.000 1.294 73 I CA 0.391 61.494 61.300 -0.328 0.000 1.428 73 I CB -0.057 37.488 38.000 -0.759 0.000 1.070 73 I HN 0.207 nan 8.210 nan 0.000 0.478 74 N N 0.839 119.490 118.700 -0.081 0.000 2.254 74 N HA 0.229 4.970 4.740 0.001 0.000 0.190 74 N C -0.174 175.335 175.510 -0.002 0.000 1.107 74 N CA 0.340 53.368 53.050 -0.036 0.000 0.869 74 N CB 1.461 39.938 38.487 -0.017 0.000 0.983 74 N HN 0.177 nan 8.380 nan 0.000 0.487 75 V N 1.179 121.100 119.914 0.011 0.000 2.588 75 V HA 0.325 4.445 4.120 0.001 0.000 0.304 75 V C -0.006 176.115 176.094 0.045 0.000 1.042 75 V CA -0.893 61.424 62.300 0.028 0.000 0.877 75 V CB 2.644 34.484 31.823 0.028 0.000 0.996 75 V HN -0.295 nan 8.190 nan 0.000 0.425 76 V N 4.538 124.482 119.914 0.049 0.000 2.387 76 V HA 0.180 4.301 4.120 0.001 0.000 0.260 76 V C 1.030 177.135 176.094 0.017 0.000 1.054 76 V CA 0.229 62.556 62.300 0.046 0.000 0.967 76 V CB 0.507 32.350 31.823 0.033 0.000 1.036 76 V HN 1.022 nan 8.190 nan 0.000 0.481 77 E N 3.578 123.787 120.200 0.016 0.000 2.452 77 E HA 0.268 4.618 4.350 0.001 0.000 0.197 77 E C 1.636 178.232 176.600 -0.007 0.000 1.022 77 E CA 0.646 57.052 56.400 0.010 0.000 0.890 77 E CB 0.722 30.437 29.700 0.026 0.000 0.918 77 E HN 1.000 nan 8.360 nan 0.000 0.496 78 G N 1.543 110.326 108.800 -0.030 0.000 2.284 78 G HA2 -0.183 3.777 3.960 0.001 0.000 0.201 78 G HA3 -0.183 3.777 3.960 0.001 0.000 0.201 78 G C 0.660 175.528 174.900 -0.053 0.000 0.998 78 G CA -0.197 44.876 45.100 -0.044 0.000 0.651 78 G HN 0.132 nan 8.290 nan 0.000 0.489 79 N N 1.242 119.920 118.700 -0.038 0.000 2.234 79 N HA 0.231 4.972 4.740 0.001 0.000 0.227 79 N C -0.093 175.392 175.510 -0.042 0.000 1.151 79 N CA 0.253 53.284 53.050 -0.032 0.000 0.865 79 N CB 0.785 39.270 38.487 -0.002 0.000 1.066 79 N HN 0.568 nan 8.380 nan 0.000 0.515 80 E N 0.753 120.894 120.200 -0.098 0.000 2.319 80 E HA 0.285 4.636 4.350 0.001 0.000 0.268 80 E C -0.216 176.242 176.600 -0.237 0.000 1.050 80 E CA -0.015 56.310 56.400 -0.125 0.000 0.878 80 E CB 1.191 30.783 29.700 -0.180 0.000 1.066 80 E HN 0.007 nan 8.360 nan 0.000 0.406 81 Q N 1.580 121.321 119.800 -0.098 0.000 2.290 81 Q HA 0.351 4.692 4.340 0.001 0.000 0.269 81 Q C -1.195 174.915 176.000 0.184 0.000 1.016 81 Q CA -0.227 55.536 55.803 -0.065 0.000 0.754 81 Q CB 1.391 30.130 28.738 0.001 0.000 1.247 81 Q HN 0.507 nan 8.270 nan 0.000 0.451 82 F N 4.316 124.251 119.950 -0.025 0.000 2.361 82 F HA 0.546 5.073 4.527 0.001 0.000 0.364 82 F C 0.117 175.898 175.800 -0.033 0.000 1.117 82 F CA -0.878 57.103 58.000 -0.032 0.000 1.071 82 F CB 0.933 39.912 39.000 -0.035 0.000 1.188 82 F HN 0.266 nan 8.300 nan 0.000 0.464 83 I N 2.071 122.727 120.570 0.144 0.000 2.582 83 I HA 0.240 4.411 4.170 0.001 0.000 0.292 83 I C -0.316 175.807 176.117 0.011 0.000 1.066 83 I CA -0.620 60.713 61.300 0.054 0.000 1.053 83 I CB 2.269 40.283 38.000 0.023 0.000 1.241 83 I HN 0.392 nan 8.210 nan 0.000 0.421 84 S N 3.325 119.020 115.700 -0.008 0.000 2.601 84 S HA 0.546 5.017 4.470 0.001 0.000 0.271 84 S C 0.187 174.758 174.600 -0.048 0.000 1.305 84 S CA -0.656 57.527 58.200 -0.029 0.000 1.022 84 S CB 1.389 64.572 63.200 -0.028 0.000 0.940 84 S HN 0.682 nan 8.310 nan 0.000 0.525 85 A N 1.776 124.566 122.820 -0.050 0.000 2.366 85 A HA 0.424 4.745 4.320 0.001 0.000 0.272 85 A C 1.209 178.752 177.584 -0.068 0.000 1.135 85 A CA -0.405 51.592 52.037 -0.066 0.000 0.804 85 A CB 0.135 19.113 19.000 -0.036 0.000 1.064 85 A HN 0.882 nan 8.150 nan 0.000 0.499 86 S N 1.631 117.268 115.700 -0.104 0.000 2.439 86 S HA 0.127 4.598 4.470 0.001 0.000 0.224 86 S C 0.543 175.108 174.600 -0.059 0.000 1.029 86 S CA 0.742 58.891 58.200 -0.086 0.000 0.946 86 S CB -0.297 62.833 63.200 -0.116 0.000 0.797 86 S HN 0.912 nan 8.310 nan 0.000 0.504 87 K N -0.106 120.251 120.400 -0.071 0.000 2.562 87 K HA 0.608 4.929 4.320 0.001 0.000 0.267 87 K C -1.793 174.831 176.600 0.040 0.000 0.938 87 K CA -0.658 55.628 56.287 -0.002 0.000 0.840 87 K CB 1.561 34.067 32.500 0.010 0.000 1.390 87 K HN -0.057 nan 8.250 nan 0.000 0.428 88 S N 1.994 117.764 115.700 0.116 0.000 2.500 88 S HA 0.595 5.066 4.470 0.001 0.000 0.301 88 S C -0.657 174.052 174.600 0.182 0.000 1.092 88 S CA -0.801 57.505 58.200 0.178 0.000 1.030 88 S CB 0.666 64.017 63.200 0.252 0.000 1.031 88 S HN 0.507 nan 8.310 nan 0.000 0.483 89 I N 2.728 123.426 120.570 0.213 0.000 2.476 89 I HA 0.324 4.495 4.170 0.001 0.000 0.281 89 I C -0.694 175.565 176.117 0.238 0.000 1.040 89 I CA -0.760 60.663 61.300 0.204 0.000 1.094 89 I CB 1.599 39.735 38.000 0.228 0.000 1.219 89 I HN 0.256 nan 8.210 nan 0.000 0.450 90 V N 4.899 124.887 119.914 0.123 0.000 2.607 90 V HA 0.130 4.251 4.120 0.001 0.000 0.289 90 V C 0.714 176.887 176.094 0.133 0.000 1.053 90 V CA -0.496 61.848 62.300 0.073 0.000 0.996 90 V CB 1.068 32.832 31.823 -0.099 0.000 0.995 90 V HN 0.629 nan 8.190 nan 0.000 0.476 91 H N 7.518 126.547 119.070 -0.068 0.000 3.115 91 H HA -0.009 4.548 4.556 0.001 0.000 0.324 91 H C -1.358 173.896 175.328 -0.123 0.000 1.007 91 H CA -0.696 55.144 56.048 -0.346 0.000 1.385 91 H CB 1.485 30.899 29.762 -0.580 0.000 1.351 91 H HN 0.433 nan 8.280 nan 0.000 0.592 92 P HA -0.097 nan 4.420 nan 0.000 0.221 92 P C 0.540 177.835 177.300 -0.008 0.000 1.145 92 P CA 0.936 63.937 63.100 -0.166 0.000 0.795 92 P CB 0.394 31.967 31.700 -0.213 0.000 0.775 93 S N -1.851 113.956 115.700 0.178 0.000 2.575 93 S HA 0.099 4.569 4.470 0.001 0.000 0.237 93 S C 0.215 174.931 174.600 0.193 0.000 0.975 93 S CA -0.656 57.666 58.200 0.204 0.000 0.960 93 S CB -0.893 62.435 63.200 0.214 0.000 0.822 93 S HN 0.196 nan 8.310 nan 0.000 0.472 94 Y N 3.445 123.795 120.300 0.083 0.000 2.632 94 Y HA 0.150 4.701 4.550 0.001 0.000 0.329 94 Y C 0.247 176.144 175.900 -0.005 0.000 1.174 94 Y CA 0.062 58.169 58.100 0.012 0.000 1.469 94 Y CB 0.317 38.781 38.460 0.006 0.000 1.242 94 Y HN 0.079 nan 8.280 nan 0.000 0.540 95 N N 4.088 122.416 118.700 -0.619 0.000 2.558 95 N HA 0.031 4.771 4.740 0.001 0.000 0.242 95 N C 0.375 175.366 175.510 -0.865 0.000 0.979 95 N CA 0.243 52.952 53.050 -0.569 0.000 0.931 95 N CB 1.308 39.625 38.487 -0.282 0.000 1.122 95 N HN 0.851 nan 8.380 nan 0.000 0.508 96 S N 2.909 118.092 115.700 -0.862 0.000 2.442 96 S HA -0.121 4.350 4.470 0.001 0.000 0.236 96 S C 1.197 175.618 174.600 -0.298 0.000 1.007 96 S CA 0.963 58.834 58.200 -0.548 0.000 0.965 96 S CB -0.254 62.826 63.200 -0.200 0.000 0.773 96 S HN 0.646 nan 8.310 nan 0.000 0.504 97 N N 1.110 119.645 118.700 -0.274 0.000 2.300 97 N HA -0.024 4.716 4.740 0.001 0.000 0.179 97 N C 1.677 177.031 175.510 -0.261 0.000 1.016 97 N CA 1.527 54.448 53.050 -0.215 0.000 0.876 97 N CB -0.069 38.318 38.487 -0.168 0.000 0.979 97 N HN 0.778 nan 8.380 nan 0.000 0.432 98 T N -2.689 111.691 114.554 -0.290 0.000 2.971 98 T HA 0.229 4.580 4.350 0.001 0.000 0.252 98 T C 0.655 175.126 174.700 -0.382 0.000 1.022 98 T CA -0.239 61.663 62.100 -0.330 0.000 0.980 98 T CB 0.446 69.178 68.868 -0.227 0.000 1.044 98 T HN -0.027 nan 8.240 nan 0.000 0.501 99 L N 1.233 122.286 121.223 -0.283 0.000 4.351 99 L HA -0.131 4.210 4.340 0.001 0.000 0.410 99 L C 0.204 177.110 176.870 0.060 0.000 1.150 99 L CA 0.252 55.048 54.840 -0.073 0.000 0.961 99 L CB -2.697 39.274 42.059 -0.145 0.000 2.130 99 L HN 0.657 nan 8.230 nan 0.000 0.787 100 N N 0.933 119.617 118.700 -0.026 0.000 2.520 100 N HA 0.196 4.936 4.740 0.001 0.000 0.273 100 N C 0.581 176.143 175.510 0.087 0.000 1.155 100 N CA 0.481 53.557 53.050 0.043 0.000 0.967 100 N CB 0.173 38.655 38.487 -0.009 0.000 1.092 100 N HN 0.432 nan 8.380 nan 0.000 0.457 101 N N 1.057 119.810 118.700 0.088 0.000 2.780 101 N HA -0.189 4.551 4.740 0.001 0.000 0.248 101 N C -1.485 174.017 175.510 -0.014 0.000 1.102 101 N CA 0.238 53.253 53.050 -0.059 0.000 0.697 101 N CB -0.823 37.577 38.487 -0.144 0.000 1.028 101 N HN 0.607 nan 8.380 nan 0.000 0.554 102 D N 1.395 121.838 120.400 0.071 0.000 2.541 102 D HA 0.333 4.973 4.640 0.001 0.000 0.231 102 D C -0.384 175.810 176.300 -0.177 0.000 1.163 102 D CA 0.398 54.423 54.000 0.043 0.000 1.077 102 D CB -0.020 40.913 40.800 0.223 0.000 1.110 102 D HN 0.455 nan 8.370 nan 0.000 0.499 103 I N 2.185 122.585 120.570 -0.282 0.000 2.775 103 I HA 0.392 4.563 4.170 0.001 0.000 0.295 103 I C -1.840 174.241 176.117 -0.060 0.000 1.287 103 I CA -0.867 60.304 61.300 -0.215 0.000 1.029 103 I CB 1.750 39.515 38.000 -0.392 0.000 1.282 103 I HN 0.164 nan 8.210 nan 0.000 0.426 104 M N 7.647 127.290 119.600 0.072 0.000 2.470 104 M HA 0.562 5.042 4.480 0.001 0.000 0.285 104 M C -2.320 174.120 176.300 0.233 0.000 1.213 104 M CA -0.621 54.789 55.300 0.184 0.000 0.901 104 M CB 2.375 35.020 32.600 0.073 0.000 1.718 104 M HN 0.535 nan 8.290 nan 0.000 0.469 105 L N 4.542 125.933 121.223 0.279 0.000 2.334 105 L HA 0.664 5.005 4.340 0.001 0.000 0.276 105 L C -1.115 175.960 176.870 0.342 0.000 1.014 105 L CA -0.726 54.279 54.840 0.276 0.000 0.815 105 L CB 2.138 44.278 42.059 0.134 0.000 1.268 105 L HN 0.678 nan 8.230 nan 0.000 0.428 106 I N 2.815 123.581 120.570 0.326 0.000 2.466 106 I HA 0.369 4.539 4.170 0.001 0.000 0.289 106 I C -0.422 175.652 176.117 -0.073 0.000 1.026 106 I CA -0.608 60.777 61.300 0.142 0.000 1.078 106 I CB 2.121 40.169 38.000 0.081 0.000 1.249 106 I HN 0.499 nan 8.210 nan 0.000 0.429 107 K N 6.660 126.803 120.400 -0.428 0.000 2.159 107 K HA 0.616 4.936 4.320 0.001 0.000 0.266 107 K C -1.031 175.291 176.600 -0.464 0.000 0.975 107 K CA -0.621 55.105 56.287 -0.935 0.000 0.865 107 K CB 1.283 32.946 32.500 -1.394 0.000 1.087 107 K HN 0.546 nan 8.250 nan 0.000 0.446 108 L N 4.583 125.563 121.223 -0.406 0.000 2.371 108 L HA 0.199 4.539 4.340 0.001 0.000 0.272 108 L C 1.455 178.208 176.870 -0.194 0.000 1.124 108 L CA -0.303 54.406 54.840 -0.218 0.000 0.816 108 L CB 0.960 42.930 42.059 -0.148 0.000 1.129 108 L HN 0.720 nan 8.230 nan 0.000 0.448 109 K N 0.826 121.153 120.400 -0.123 0.000 2.152 109 K HA -0.085 4.236 4.320 0.001 0.000 0.206 109 K C 0.463 177.015 176.600 -0.081 0.000 1.048 109 K CA 1.125 57.356 56.287 -0.094 0.000 0.933 109 K CB 0.079 32.543 32.500 -0.060 0.000 0.721 109 K HN 0.778 nan 8.250 nan 0.000 0.447 110 S N -1.028 114.629 115.700 -0.071 0.000 2.564 110 S HA 0.627 5.097 4.470 0.001 0.000 0.274 110 S C -0.714 173.854 174.600 -0.053 0.000 1.124 110 S CA -1.176 56.993 58.200 -0.053 0.000 0.869 110 S CB 2.101 65.282 63.200 -0.032 0.000 1.105 110 S HN 0.141 nan 8.310 nan 0.000 0.472 111 A N 1.437 124.233 122.820 -0.040 0.000 2.462 111 A HA 0.670 4.990 4.320 0.001 0.000 0.243 111 A C 0.752 178.328 177.584 -0.012 0.000 1.076 111 A CA 0.005 52.025 52.037 -0.027 0.000 0.773 111 A CB -0.520 18.474 19.000 -0.010 0.000 1.010 111 A HN 1.677 nan 8.150 nan 0.000 0.493 112 A N 1.875 124.694 122.820 -0.001 0.000 2.322 112 A HA 0.562 4.883 4.320 0.001 0.000 0.269 112 A C 0.557 178.149 177.584 0.013 0.000 1.094 112 A CA -0.245 51.798 52.037 0.010 0.000 0.807 112 A CB 0.167 19.181 19.000 0.025 0.000 1.047 112 A HN 0.907 nan 8.150 nan 0.000 0.487 113 S N 1.311 117.017 115.700 0.010 0.000 2.411 113 S HA 0.376 4.846 4.470 0.001 0.000 0.294 113 S C -0.120 174.491 174.600 0.018 0.000 1.115 113 S CA -0.260 57.946 58.200 0.010 0.000 1.071 113 S CB -0.133 63.067 63.200 0.001 0.000 0.967 113 S HN 0.484 nan 8.310 nan 0.000 0.488 114 L N 5.628 126.865 121.223 0.025 0.000 2.367 114 L HA 0.414 4.755 4.340 0.001 0.000 0.275 114 L C 0.795 177.681 176.870 0.026 0.000 1.129 114 L CA -0.209 54.650 54.840 0.032 0.000 0.839 114 L CB 0.123 42.205 42.059 0.039 0.000 1.133 114 L HN 0.743 nan 8.230 nan 0.000 0.453 115 N N 0.021 118.738 118.700 0.028 0.000 3.316 115 N HA 0.178 4.919 4.740 0.001 0.000 0.300 115 N C 0.387 175.913 175.510 0.028 0.000 1.567 115 N CA -0.358 52.706 53.050 0.023 0.000 0.821 115 N CB 1.043 39.538 38.487 0.014 0.000 1.748 115 N HN 0.392 nan 8.380 nan 0.000 0.603 116 S N 0.184 115.898 115.700 0.023 0.000 2.400 116 S HA -0.139 4.332 4.470 0.001 0.000 0.232 116 S C 1.401 176.017 174.600 0.026 0.000 1.025 116 S CA 0.839 59.054 58.200 0.025 0.000 0.993 116 S CB -0.469 62.742 63.200 0.019 0.000 0.808 116 S HN 0.545 nan 8.310 nan 0.000 0.478 117 R N 0.331 120.844 120.500 0.022 0.000 2.317 117 R HA 0.337 4.677 4.340 0.001 0.000 0.208 117 R C -0.718 175.599 176.300 0.028 0.000 0.914 117 R CA 0.123 56.235 56.100 0.021 0.000 1.060 117 R CB 0.470 30.780 30.300 0.017 0.000 1.015 117 R HN 0.249 nan 8.270 nan 0.000 0.498 118 V N 1.080 121.016 119.914 0.037 0.000 2.445 118 V HA 0.577 4.697 4.120 0.001 0.000 0.283 118 V C -0.719 175.414 176.094 0.065 0.000 1.014 118 V CA -0.780 61.550 62.300 0.050 0.000 0.852 118 V CB 1.352 33.202 31.823 0.044 0.000 1.021 118 V HN 0.192 nan 8.190 nan 0.000 0.435 119 A N 3.406 126.281 122.820 0.092 0.000 2.515 119 A HA 0.979 5.299 4.320 0.001 0.000 0.296 119 A C -0.053 177.626 177.584 0.158 0.000 1.094 119 A CA -0.389 51.715 52.037 0.112 0.000 0.718 119 A CB 2.071 21.140 19.000 0.115 0.000 1.307 119 A HN 0.930 nan 8.150 nan 0.000 0.408 120 S N -0.008 115.767 115.700 0.126 0.000 2.646 120 S HA 0.707 5.177 4.470 0.001 0.000 0.276 120 S C -0.313 174.335 174.600 0.080 0.000 1.222 120 S CA -0.379 57.892 58.200 0.119 0.000 1.014 120 S CB 1.070 64.320 63.200 0.083 0.000 0.991 120 S HN 1.102 nan 8.310 nan 0.000 0.533 121 I N 1.316 121.891 120.570 0.008 0.000 2.493 121 I HA 0.462 4.633 4.170 0.001 0.000 0.298 121 I C -0.136 175.924 176.117 -0.096 0.000 0.998 121 I CA -0.232 60.969 61.300 -0.166 0.000 1.137 121 I CB 1.821 39.537 38.000 -0.473 0.000 1.310 121 I HN 0.807 nan 8.210 nan 0.000 0.445 122 S N 6.619 122.261 115.700 -0.098 0.000 2.580 122 S HA 0.485 4.956 4.470 0.001 0.000 0.274 122 S C -0.084 174.483 174.600 -0.054 0.000 1.329 122 S CA -0.586 57.580 58.200 -0.057 0.000 1.036 122 S CB 0.441 63.613 63.200 -0.047 0.000 0.919 122 S HN 0.470 nan 8.310 nan 0.000 0.515 123 L N 2.818 124.025 121.223 -0.027 0.000 2.418 123 L HA 0.378 4.719 4.340 0.001 0.000 0.265 123 L C -2.209 174.654 176.870 -0.012 0.000 1.143 123 L CA -2.166 52.668 54.840 -0.010 0.000 0.809 123 L CB 0.157 42.218 42.059 0.003 0.000 1.124 123 L HN 0.346 nan 8.230 nan 0.000 0.456 124 P HA 0.138 nan 4.420 nan 0.000 0.275 124 P C -0.538 176.758 177.300 -0.006 0.000 1.228 124 P CA -0.386 62.709 63.100 -0.010 0.000 0.786 124 P CB 0.742 32.439 31.700 -0.005 0.000 0.927 128 c N 1.752 120.324 118.600 -0.046 0.000 2.595 128 c HA 0.852 5.423 4.570 0.001 0.000 0.384 128 c C 1.465 175.495 174.090 -0.100 0.000 1.289 128 c CA 0.260 56.544 56.329 -0.076 0.000 2.372 128 c CB -0.039 42.426 42.510 -0.074 0.000 2.593 128 c HN 1.122 nan 8.230 nan 0.000 0.639 129 A N 1.887 124.614 122.820 -0.155 0.000 2.252 129 A HA 0.744 5.064 4.320 0.001 0.000 0.305 129 A C 0.308 177.795 177.584 -0.163 0.000 1.097 129 A CA -0.146 51.799 52.037 -0.155 0.000 0.849 129 A CB 0.400 19.286 19.000 -0.189 0.000 1.142 129 A HN 1.089 nan 8.150 nan 0.000 0.499 133 G N 0.333 109.105 108.800 -0.047 0.000 2.279 133 G HA2 -0.087 3.874 3.960 0.001 0.000 0.223 133 G HA3 -0.087 3.874 3.960 0.001 0.000 0.223 133 G C 0.571 175.445 174.900 -0.043 0.000 1.015 133 G CA 0.579 45.656 45.100 -0.037 0.000 0.621 133 G HN 1.765 nan 8.290 nan 0.000 0.506 134 T N 3.452 117.970 114.554 -0.060 0.000 2.928 134 T HA 0.429 4.780 4.350 0.001 0.000 0.305 134 T C 0.249 174.915 174.700 -0.056 0.000 1.035 134 T CA 0.269 62.333 62.100 -0.060 0.000 1.145 134 T CB 1.194 70.011 68.868 -0.085 0.000 0.963 134 T HN 0.297 nan 8.240 nan 0.000 0.545 135 Q N 1.624 121.402 119.800 -0.035 0.000 2.261 135 Q HA 0.379 4.719 4.340 0.001 0.000 0.252 135 Q C -0.476 175.510 176.000 -0.024 0.000 0.915 135 Q CA -0.173 55.617 55.803 -0.022 0.000 0.915 135 Q CB 1.212 29.953 28.738 0.006 0.000 1.204 135 Q HN 0.734 nan 8.270 nan 0.000 0.421 136 c N 1.915 120.499 118.600 -0.026 0.000 2.848 136 c HA 0.650 5.220 4.570 0.001 0.000 0.317 136 c C -0.464 173.625 174.090 -0.001 0.000 1.260 136 c CA -0.900 55.414 56.329 -0.025 0.000 1.656 136 c CB 1.366 43.844 42.510 -0.055 0.000 2.174 136 c HN 0.761 nan 8.230 nan 0.000 0.479 137 L N 2.261 123.491 121.223 0.012 0.000 2.305 137 L HA 0.722 5.062 4.340 0.001 0.000 0.284 137 L C -0.834 176.038 176.870 0.003 0.000 1.013 137 L CA -0.001 54.857 54.840 0.031 0.000 0.819 137 L CB 0.340 42.443 42.059 0.073 0.000 1.227 137 L HN 0.587 nan 8.230 nan 0.000 0.417 138 I N 4.176 124.727 120.570 -0.032 0.000 2.493 138 I HA 0.661 4.831 4.170 0.001 0.000 0.298 138 I C -0.230 175.839 176.117 -0.080 0.000 0.998 138 I CA -0.388 60.885 61.300 -0.046 0.000 1.137 138 I CB 1.991 39.958 38.000 -0.055 0.000 1.310 138 I HN 0.754 nan 8.210 nan 0.000 0.445 139 S N 3.112 118.760 115.700 -0.087 0.000 2.588 139 S HA 1.001 5.472 4.470 0.001 0.000 0.275 139 S C -0.557 173.917 174.600 -0.211 0.000 1.130 139 S CA -0.704 57.376 58.200 -0.199 0.000 0.855 139 S CB 2.470 65.512 63.200 -0.263 0.000 1.116 139 S HN 1.136 nan 8.310 nan 0.000 0.472 140 G N -0.256 108.329 108.800 -0.358 0.000 2.322 140 G HA2 0.398 4.359 3.960 0.001 0.000 0.295 140 G HA3 0.398 4.359 3.960 0.001 0.000 0.295 140 G C -1.490 173.174 174.900 -0.393 0.000 1.369 140 G CA -0.791 44.117 45.100 -0.320 0.000 0.821 140 G HN 0.647 nan 8.290 nan 0.000 0.536 141 W N 1.239 122.530 121.300 -0.015 0.000 3.067 141 W HA 0.410 5.071 4.660 0.000 0.000 0.417 141 W C 1.006 177.577 176.519 0.087 0.000 1.029 141 W CA -0.191 57.120 57.345 -0.057 0.000 1.992 141 W CB 0.891 30.167 29.460 -0.305 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.212 110.159 108.800 0.244 0.000 2.616 142 G HA2 -0.049 3.911 3.960 0.001 0.000 0.268 142 G HA3 -0.049 3.911 3.960 0.001 0.000 0.268 142 G C 0.020 174.818 174.900 -0.169 0.000 1.213 142 G CA -0.411 44.795 45.100 0.176 0.000 0.926 142 G HN -0.017 nan 8.290 nan 0.000 0.523 143 N N -0.898 117.466 118.700 -0.560 0.000 2.356 143 N HA -0.010 4.731 4.740 0.001 0.000 0.252 143 N C 1.451 176.782 175.510 -0.299 0.000 1.241 143 N CA 0.827 53.418 53.050 -0.765 0.000 0.861 143 N CB 0.846 38.942 38.487 -0.652 0.000 1.075 143 N HN 0.463 nan 8.380 nan 0.000 0.461 144 T N -0.732 113.685 114.554 -0.228 0.000 3.105 144 T HA 0.238 4.589 4.350 0.001 0.000 0.253 144 T C 0.049 174.705 174.700 -0.073 0.000 1.047 144 T CA -0.057 61.977 62.100 -0.110 0.000 0.944 144 T CB 0.096 68.921 68.868 -0.072 0.000 1.016 144 T HN 0.201 nan 8.240 nan 0.000 0.544 145 K N 1.993 122.343 120.400 -0.083 0.000 2.292 145 K HA 0.440 4.760 4.320 0.001 0.000 0.257 145 K C 1.042 177.625 176.600 -0.027 0.000 0.940 145 K CA -0.196 56.066 56.287 -0.042 0.000 0.811 145 K CB 2.006 34.488 32.500 -0.030 0.000 1.120 145 K HN 0.240 nan 8.250 nan 0.000 0.428 146 S N 0.726 116.421 115.700 -0.009 0.000 2.371 146 S HA -0.041 4.429 4.470 0.001 0.000 0.224 146 S C 0.748 175.354 174.600 0.010 0.000 1.029 146 S CA 0.504 58.707 58.200 0.004 0.000 0.978 146 S CB 0.083 63.290 63.200 0.011 0.000 0.833 146 S HN 0.378 nan 8.310 nan 0.000 0.466 147 S N 1.434 117.139 115.700 0.009 0.000 2.080 147 S HA 0.751 5.221 4.470 0.001 0.000 0.162 147 S C 0.128 174.736 174.600 0.013 0.000 1.618 147 S CA -0.288 57.920 58.200 0.014 0.000 1.200 147 S CB 0.583 63.791 63.200 0.013 0.000 1.135 147 S HN 0.973 nan 8.310 nan 0.000 0.455 148 G N 0.721 109.530 108.800 0.015 0.000 2.343 148 G HA2 0.394 4.354 3.960 0.001 0.000 0.289 148 G HA3 0.394 4.354 3.960 0.001 0.000 0.289 148 G C -1.526 173.386 174.900 0.021 0.000 1.295 148 G CA -0.661 44.451 45.100 0.020 0.000 0.869 148 G HN 0.210 nan 8.290 nan 0.000 0.522 149 T N 0.206 114.782 114.554 0.036 0.000 2.937 149 T HA 0.703 5.053 4.350 0.001 0.000 0.297 149 T C -0.818 173.923 174.700 0.068 0.000 0.991 149 T CA -0.118 62.018 62.100 0.061 0.000 0.990 149 T CB 1.467 70.422 68.868 0.144 0.000 0.991 149 T HN 1.280 nan 8.240 nan 0.000 0.440 150 S N 2.818 118.523 115.700 0.009 0.000 2.614 150 S HA 0.443 4.913 4.470 0.001 0.000 0.259 150 S C -1.709 172.875 174.600 -0.025 0.000 1.118 150 S CA -0.599 57.629 58.200 0.046 0.000 1.065 150 S CB 0.304 63.513 63.200 0.015 0.000 1.121 150 S HN 0.590 nan 8.310 nan 0.000 0.458 151 Y N 5.227 125.560 120.300 0.054 0.000 2.341 151 Y HA 0.437 4.987 4.550 0.001 0.000 0.340 151 Y C -1.484 174.460 175.900 0.072 0.000 0.997 151 Y CA -1.399 56.744 58.100 0.073 0.000 1.149 151 Y CB 1.050 39.559 38.460 0.083 0.000 1.171 151 Y HN 0.486 nan 8.280 nan 0.000 0.494 152 P HA 0.111 nan 4.420 nan 0.000 0.276 152 P C -0.565 176.864 177.300 0.215 0.000 1.244 152 P CA -0.243 62.945 63.100 0.148 0.000 0.801 152 P CB 1.701 33.456 31.700 0.092 0.000 1.006 153 D N -0.528 119.978 120.400 0.177 0.000 2.389 153 D HA 0.064 4.705 4.640 0.001 0.000 0.206 153 D C 0.601 177.070 176.300 0.281 0.000 1.055 153 D CA 0.522 54.621 54.000 0.166 0.000 0.856 153 D CB 0.470 41.321 40.800 0.084 0.000 0.957 153 D HN 0.236 nan 8.370 nan 0.000 0.509 154 V N -0.495 119.584 119.914 0.275 0.000 2.732 154 V HA 0.450 4.570 4.120 0.001 0.000 0.310 154 V C 0.086 176.234 176.094 0.090 0.000 1.053 154 V CA -1.315 61.144 62.300 0.264 0.000 0.957 154 V CB 2.012 33.904 31.823 0.116 0.000 1.018 154 V HN -0.166 nan 8.190 nan 0.000 0.452 155 L N 3.622 124.761 121.223 -0.139 0.000 2.499 155 L HA 0.350 4.691 4.340 0.001 0.000 0.273 155 L C 0.228 176.841 176.870 -0.428 0.000 1.195 155 L CA 0.858 55.267 54.840 -0.718 0.000 0.882 155 L CB -0.163 41.459 42.059 -0.729 0.000 1.133 155 L HN 0.734 nan 8.230 nan 0.000 0.483 156 K N 4.102 124.224 120.400 -0.462 0.000 2.203 156 K HA 0.517 4.837 4.320 0.001 0.000 0.251 156 K C -0.998 175.341 176.600 -0.434 0.000 0.944 156 K CA -0.433 55.639 56.287 -0.358 0.000 0.829 156 K CB 1.705 34.059 32.500 -0.244 0.000 1.125 156 K HN 0.603 nan 8.250 nan 0.000 0.430 157 c N 1.682 119.917 118.600 -0.608 0.000 2.667 157 c HA 0.717 5.288 4.570 0.001 0.000 0.323 157 c C -0.942 172.766 174.090 -0.637 0.000 1.214 157 c CA -0.795 55.129 56.329 -0.674 0.000 1.721 157 c CB 1.350 43.312 42.510 -0.914 0.000 2.275 157 c HN 0.757 nan 8.230 nan 0.000 0.491 158 L N 2.272 123.328 121.223 -0.279 0.000 2.543 158 L HA 0.493 4.833 4.340 0.001 0.000 0.265 158 L C -1.129 175.790 176.870 0.082 0.000 0.945 158 L CA -0.192 54.629 54.840 -0.030 0.000 0.869 158 L CB 1.152 43.214 42.059 0.006 0.000 1.294 158 L HN 0.638 nan 8.230 nan 0.000 0.405 159 K N 4.079 124.599 120.400 0.201 0.000 2.211 159 K HA 0.897 5.217 4.320 0.001 0.000 0.275 159 K C -0.932 175.776 176.600 0.181 0.000 1.024 159 K CA -0.410 55.978 56.287 0.168 0.000 0.887 159 K CB 1.738 34.350 32.500 0.187 0.000 1.084 159 K HN 0.737 nan 8.250 nan 0.000 0.463 160 A N 4.220 127.076 122.820 0.059 0.000 2.547 160 A HA 0.568 4.889 4.320 0.001 0.000 0.297 160 A C -2.835 174.667 177.584 -0.136 0.000 1.056 160 A CA -1.443 50.541 52.037 -0.089 0.000 0.688 160 A CB 1.571 20.488 19.000 -0.138 0.000 1.282 160 A HN 0.439 nan 8.150 nan 0.000 0.400 161 P HA 0.495 nan 4.420 nan 0.000 0.284 161 P C -0.557 176.680 177.300 -0.105 0.000 1.258 161 P CA -0.337 62.685 63.100 -0.130 0.000 0.824 161 P CB 0.927 32.559 31.700 -0.114 0.000 1.038 162 I N 2.114 122.649 120.570 -0.059 0.000 2.556 162 I HA 0.094 4.264 4.170 0.001 0.000 0.284 162 I C 0.917 177.033 176.117 -0.003 0.000 1.114 162 I CA -0.218 61.082 61.300 -0.000 0.000 1.418 162 I CB 0.025 37.955 38.000 -0.117 0.000 1.394 162 I HN 0.122 nan 8.210 nan 0.000 0.552 163 L N 5.195 126.448 121.223 0.050 0.000 2.416 163 L HA 0.322 4.662 4.340 0.001 0.000 0.262 163 L C 0.747 177.643 176.870 0.042 0.000 1.093 163 L CA -0.656 54.200 54.840 0.027 0.000 0.801 163 L CB 1.120 43.197 42.059 0.030 0.000 1.191 163 L HN 0.670 nan 8.230 nan 0.000 0.459 164 S N -1.112 114.603 115.700 0.026 0.000 2.572 164 S HA 0.018 4.488 4.470 0.001 0.000 0.279 164 S C 0.506 175.136 174.600 0.049 0.000 1.341 164 S CA -0.702 57.514 58.200 0.027 0.000 1.043 164 S CB 0.882 64.092 63.200 0.016 0.000 0.887 164 S HN 0.572 nan 8.310 nan 0.000 0.516 165 D N 1.663 122.094 120.400 0.052 0.000 2.218 165 D HA -0.099 4.542 4.640 0.001 0.000 0.204 165 D C 2.180 178.517 176.300 0.061 0.000 0.976 165 D CA 1.660 55.702 54.000 0.070 0.000 0.853 165 D CB -0.407 40.432 40.800 0.065 0.000 0.939 165 D HN 0.758 nan 8.370 nan 0.000 0.481 166 S N -0.280 115.445 115.700 0.042 0.000 2.371 166 S HA -0.073 4.397 4.470 0.001 0.000 0.224 166 S C 2.173 176.792 174.600 0.031 0.000 1.029 166 S CA 0.853 59.073 58.200 0.034 0.000 0.978 166 S CB -0.223 62.991 63.200 0.023 0.000 0.833 166 S HN 0.014 nan 8.310 nan 0.000 0.466 167 S N 0.816 116.532 115.700 0.028 0.000 2.368 167 S HA -0.104 4.366 4.470 0.001 0.000 0.225 167 S C 2.149 176.762 174.600 0.021 0.000 1.030 167 S CA 0.993 59.202 58.200 0.016 0.000 0.999 167 S CB -0.917 62.292 63.200 0.015 0.000 0.844 167 S HN 0.740 nan 8.310 nan 0.000 0.459 168 c N 2.126 120.760 118.600 0.057 0.000 2.436 168 c HA -0.033 4.538 4.570 0.001 0.000 0.277 168 c C 2.496 176.665 174.090 0.131 0.000 1.241 168 c CA 0.976 57.367 56.329 0.103 0.000 1.721 168 c CB -1.049 41.536 42.510 0.124 0.000 2.043 168 c HN 0.536 nan 8.230 nan 0.000 0.472 169 K N 0.441 120.906 120.400 0.108 0.000 2.211 169 K HA -0.071 4.249 4.320 0.001 0.000 0.203 169 K C 2.188 178.832 176.600 0.073 0.000 1.050 169 K CA 1.568 57.924 56.287 0.115 0.000 0.945 169 K CB -0.157 32.397 32.500 0.091 0.000 0.732 169 K HN 0.438 nan 8.250 nan 0.000 0.451 170 S N 0.846 116.562 115.700 0.028 0.000 2.383 170 S HA -0.101 4.369 4.470 0.001 0.000 0.227 170 S C 2.073 176.637 174.600 -0.061 0.000 1.026 170 S CA 1.128 59.324 58.200 -0.006 0.000 0.981 170 S CB -0.081 63.111 63.200 -0.013 0.000 0.818 170 S HN 0.426 nan 8.310 nan 0.000 0.472 171 A N 0.160 122.898 122.820 -0.138 0.000 1.929 171 A HA 0.072 4.393 4.320 0.001 0.000 0.216 171 A C 0.432 177.706 177.584 -0.516 0.000 1.176 171 A CA 0.816 52.619 52.037 -0.390 0.000 0.628 171 A CB -0.302 18.349 19.000 -0.583 0.000 0.816 171 A HN 0.567 nan 8.150 nan 0.000 0.444 172 Y N -0.418 119.927 120.300 0.076 0.000 2.658 172 Y HA 0.344 4.895 4.550 0.001 0.000 0.362 172 Y C -2.721 173.244 175.900 0.108 0.000 1.017 172 Y CA -2.709 55.470 58.100 0.131 0.000 1.134 172 Y CB 0.488 39.096 38.460 0.246 0.000 1.144 172 Y HN 0.101 nan 8.280 nan 0.000 0.655 173 P HA 0.049 nan 4.420 nan 0.000 0.263 173 P C 0.981 178.348 177.300 0.112 0.000 1.195 173 P CA 1.329 64.495 63.100 0.110 0.000 0.762 173 P CB 0.704 32.443 31.700 0.064 0.000 0.799 174 G N 3.130 111.988 108.800 0.096 0.000 2.155 174 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 174 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 174 G C 0.711 175.655 174.900 0.073 0.000 0.983 174 G CA 0.212 45.354 45.100 0.071 0.000 0.676 174 G HN 0.590 nan 8.290 nan 0.000 0.528 175 Q N -1.061 118.819 119.800 0.132 0.000 2.245 175 Q HA 0.328 4.669 4.340 0.001 0.000 0.236 175 Q C 0.653 176.771 176.000 0.197 0.000 0.842 175 Q CA -0.109 55.764 55.803 0.118 0.000 0.945 175 Q CB 1.031 29.858 28.738 0.149 0.000 1.122 175 Q HN 0.501 nan 8.270 nan 0.000 0.506 176 I N 2.580 123.281 120.570 0.219 0.000 2.315 176 I HA 0.161 4.332 4.170 0.001 0.000 0.291 176 I C 0.831 177.032 176.117 0.140 0.000 1.006 176 I CA 0.128 61.556 61.300 0.213 0.000 1.265 176 I CB 0.850 38.970 38.000 0.199 0.000 1.387 176 I HN 0.059 nan 8.210 nan 0.000 0.475 177 T N 1.338 115.972 114.554 0.134 0.000 2.889 177 T HA 0.295 4.646 4.350 0.001 0.000 0.278 177 T C 1.164 175.923 174.700 0.098 0.000 0.995 177 T CA -0.214 61.943 62.100 0.094 0.000 0.966 177 T CB 1.239 70.153 68.868 0.076 0.000 1.237 177 T HN 0.538 nan 8.240 nan 0.000 0.591 178 S N 0.009 115.752 115.700 0.071 0.000 2.515 178 S HA -0.031 4.439 4.470 0.001 0.000 0.231 178 S C 1.070 175.719 174.600 0.082 0.000 0.987 178 S CA 0.097 58.335 58.200 0.064 0.000 0.936 178 S CB -0.617 62.599 63.200 0.027 0.000 0.766 178 S HN 0.681 nan 8.310 nan 0.000 0.528 179 N N 0.911 119.673 118.700 0.103 0.000 2.268 179 N HA 0.362 5.103 4.740 0.001 0.000 0.204 179 N C -0.336 175.309 175.510 0.225 0.000 1.124 179 N CA 0.298 53.444 53.050 0.161 0.000 0.838 179 N CB 0.156 38.750 38.487 0.179 0.000 0.994 179 N HN 0.528 nan 8.380 nan 0.000 0.489 180 M N 0.108 119.828 119.600 0.200 0.000 2.593 180 M HA 0.474 4.955 4.480 0.001 0.000 0.290 180 M C -1.330 175.114 176.300 0.240 0.000 1.244 180 M CA -1.036 54.365 55.300 0.168 0.000 0.857 180 M CB 2.687 35.364 32.600 0.129 0.000 1.738 180 M HN -0.041 nan 8.290 nan 0.000 0.461 181 F N -1.031 118.961 119.950 0.069 0.000 2.631 181 F HA 0.804 5.331 4.527 0.001 0.000 0.308 181 F C -1.646 174.199 175.800 0.076 0.000 1.097 181 F CA -1.197 56.842 58.000 0.064 0.000 0.952 181 F CB 0.791 39.829 39.000 0.063 0.000 1.307 181 F HN 0.510 nan 8.300 nan 0.000 0.450 182 c N 2.344 121.079 118.600 0.224 0.000 2.366 182 c HA 0.931 5.501 4.570 0.001 0.000 0.345 182 c C 0.092 174.350 174.090 0.280 0.000 1.209 182 c CA -0.046 56.360 56.329 0.128 0.000 2.050 182 c CB 0.648 43.216 42.510 0.096 0.000 2.359 182 c HN 1.062 nan 8.230 nan 0.000 0.527 183 A N 2.406 125.377 122.820 0.251 0.000 2.530 183 A HA 0.625 4.946 4.320 0.001 0.000 0.279 183 A C -1.415 176.205 177.584 0.060 0.000 1.109 183 A CA -0.361 51.760 52.037 0.139 0.000 0.763 183 A CB 0.215 19.225 19.000 0.017 0.000 1.257 183 A HN 0.791 nan 8.150 nan 0.000 0.424 184 Y N 2.681 123.010 120.300 0.049 0.000 2.350 184 Y HA 0.296 4.846 4.550 0.001 0.000 0.340 184 Y C 1.358 177.272 175.900 0.024 0.000 1.006 184 Y CA -0.484 57.636 58.100 0.033 0.000 1.166 184 Y CB 1.109 39.586 38.460 0.028 0.000 1.168 184 Y HN 0.635 nan 8.280 nan 0.000 0.502 185 L N 2.308 123.606 121.223 0.126 0.000 2.353 185 L HA -0.163 4.178 4.340 0.001 0.000 0.220 185 L C 2.114 179.029 176.870 0.075 0.000 1.133 185 L CA 1.056 55.938 54.840 0.070 0.000 0.798 185 L CB -0.200 41.880 42.059 0.037 0.000 0.922 185 L HN 0.747 nan 8.230 nan 0.000 0.445 186 E N 1.099 121.365 120.200 0.110 0.000 2.482 186 E HA 0.029 4.379 4.350 0.001 0.000 0.196 186 E C 0.812 177.448 176.600 0.060 0.000 1.047 186 E CA 0.727 57.168 56.400 0.069 0.000 0.869 186 E CB 0.031 29.764 29.700 0.055 0.000 0.836 186 E HN 0.288 nan 8.360 nan 0.000 0.520 187 G N 2.127 110.984 108.800 0.095 0.000 3.445 187 G HA2 -0.238 3.722 3.960 0.001 0.000 0.680 187 G HA3 -0.238 3.722 3.960 0.001 0.000 0.680 187 G C -0.683 174.251 174.900 0.057 0.000 0.972 187 G CA -0.156 44.990 45.100 0.076 0.000 0.798 187 G HN 0.211 nan 8.290 nan 0.000 0.461 188 K N 0.583 121.027 120.400 0.074 0.000 6.677 188 K HA -0.044 4.277 4.320 0.001 0.000 0.638 188 K C -0.088 176.627 176.600 0.193 0.000 2.505 188 K CA 1.846 58.209 56.287 0.125 0.000 1.869 188 K CB 0.014 32.598 32.500 0.139 0.000 1.896 188 K HN 1.102 nan 8.250 nan 0.000 0.278 189 D N -0.256 120.222 120.400 0.130 0.000 2.755 189 D HA 0.220 4.860 4.640 0.001 0.000 0.277 189 D C -0.968 175.385 176.300 0.089 0.000 1.261 189 D CA 0.151 54.224 54.000 0.121 0.000 0.759 189 D CB 0.986 41.843 40.800 0.096 0.000 1.279 189 D HN 0.341 nan 8.370 nan 0.000 0.420 190 S N -0.356 115.407 115.700 0.104 0.000 2.661 190 S HA 0.752 5.222 4.470 0.001 0.000 0.265 190 S C 0.161 174.789 174.600 0.046 0.000 1.225 190 S CA -0.419 57.833 58.200 0.087 0.000 0.986 190 S CB 1.345 64.634 63.200 0.147 0.000 1.008 190 S HN 0.771 nan 8.310 nan 0.000 0.565 191 c N -0.791 117.835 118.600 0.045 0.000 3.272 191 c HA 0.490 5.061 4.570 0.001 0.000 0.363 191 c C -1.450 172.686 174.090 0.076 0.000 1.514 191 c CA -0.534 55.816 56.329 0.035 0.000 1.185 191 c CB 0.758 43.264 42.510 -0.007 0.000 1.716 191 c HN 0.992 nan 8.230 nan 0.000 0.440 192 Q N 0.809 120.663 119.800 0.089 0.000 2.269 192 Q HA 0.406 4.746 4.340 0.001 0.000 0.300 192 Q C 1.003 177.165 176.000 0.270 0.000 1.070 192 Q CA 2.233 58.141 55.803 0.175 0.000 0.957 192 Q CB 0.092 28.950 28.738 0.200 0.000 1.131 192 Q HN 1.560 nan 8.270 nan 0.000 0.377 193 G N 2.655 111.646 108.800 0.319 0.000 2.238 193 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 193 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 193 G C 0.526 175.655 174.900 0.381 0.000 0.996 193 G CA 0.115 45.472 45.100 0.429 0.000 0.632 193 G HN 0.618 nan 8.290 nan 0.000 0.503 194 D N 1.147 121.702 120.400 0.259 0.000 2.348 194 D HA 0.199 4.840 4.640 0.001 0.000 0.211 194 D C 1.395 177.807 176.300 0.186 0.000 0.998 194 D CA 0.735 54.859 54.000 0.207 0.000 0.873 194 D CB 0.064 40.945 40.800 0.135 0.000 0.925 194 D HN 0.352 nan 8.370 nan 0.000 0.524 195 S N -0.343 115.478 115.700 0.202 0.000 2.643 195 S HA 0.185 4.655 4.470 0.001 0.000 0.310 195 S C 1.611 176.255 174.600 0.074 0.000 1.253 195 S CA 0.987 59.307 58.200 0.201 0.000 1.047 195 S CB 0.564 63.986 63.200 0.371 0.000 0.767 195 S HN 0.507 nan 8.310 nan 0.000 0.498 196 G N 2.333 111.146 108.800 0.021 0.000 2.234 196 G HA2 -0.226 3.734 3.960 0.001 0.000 0.260 196 G HA3 -0.226 3.734 3.960 0.001 0.000 0.260 196 G C 0.484 175.417 174.900 0.056 0.000 0.987 196 G CA 0.168 45.257 45.100 -0.018 0.000 0.625 196 G HN 1.185 nan 8.290 nan 0.000 0.532 197 G N 1.042 109.902 108.800 0.099 0.000 2.636 197 G HA2 0.523 4.483 3.960 0.001 0.000 0.246 197 G HA3 0.523 4.483 3.960 0.001 0.000 0.246 197 G C -1.589 173.385 174.900 0.122 0.000 1.216 197 G CA 0.003 45.172 45.100 0.115 0.000 0.854 197 G HN 0.408 nan 8.290 nan 0.000 0.572 198 P HA 0.309 nan 4.420 nan 0.000 0.281 198 P C -0.819 176.532 177.300 0.085 0.000 1.249 198 P CA -0.393 62.790 63.100 0.138 0.000 0.810 198 P CB 1.847 33.702 31.700 0.257 0.000 1.008 199 V N 3.192 123.132 119.914 0.044 0.000 2.385 199 V HA 0.159 4.279 4.120 0.001 0.000 0.277 199 V C 0.113 176.207 176.094 -0.001 0.000 1.012 199 V CA -0.625 61.657 62.300 -0.030 0.000 0.832 199 V CB 1.736 33.481 31.823 -0.130 0.000 1.028 199 V HN 0.264 nan 8.190 nan 0.000 0.436 200 V N 3.967 123.880 119.914 -0.003 0.000 2.394 200 V HA 0.484 4.605 4.120 0.001 0.000 0.282 200 V C -0.101 175.974 176.094 -0.031 0.000 1.031 200 V CA -0.305 61.970 62.300 -0.041 0.000 0.881 200 V CB 1.532 33.306 31.823 -0.083 0.000 0.982 200 V HN 0.953 nan 8.190 nan 0.000 0.451 201 c N 2.664 121.234 118.600 -0.050 0.000 2.431 201 c HA 0.579 5.149 4.570 0.001 0.000 0.321 201 c C 0.893 174.953 174.090 -0.050 0.000 1.202 201 c CA -0.810 55.489 56.329 -0.049 0.000 1.398 201 c CB 0.557 43.022 42.510 -0.075 0.000 2.047 201 c HN 1.005 nan 8.230 nan 0.000 0.465 202 S N 1.040 116.719 115.700 -0.035 0.000 3.587 202 S HA -0.120 4.351 4.470 0.001 0.000 0.337 202 S C 1.205 175.784 174.600 -0.035 0.000 1.119 202 S CA 1.701 59.883 58.200 -0.031 0.000 0.976 202 S CB -1.552 61.626 63.200 -0.038 0.000 0.922 202 S HN 2.562 nan 8.310 nan 0.000 0.503 203 G N -0.665 108.111 108.800 -0.039 0.000 2.148 203 G HA2 -0.327 3.633 3.960 0.001 0.000 0.254 203 G HA3 -0.327 3.633 3.960 0.001 0.000 0.254 203 G C -0.016 174.831 174.900 -0.089 0.000 0.981 203 G CA 0.923 45.990 45.100 -0.055 0.000 0.670 203 G HN 0.582 nan 8.290 nan 0.000 0.528 210 Q N 2.371 122.188 119.800 0.028 0.000 2.392 210 Q HA 0.517 4.857 4.340 0.001 0.000 0.219 210 Q C 0.579 176.732 176.000 0.256 0.000 0.895 210 Q CA 0.824 56.668 55.803 0.068 0.000 0.929 210 Q CB 1.847 30.555 28.738 -0.049 0.000 1.077 210 Q HN 0.766 nan 8.270 nan 0.000 0.532 211 G N 0.138 109.090 108.800 0.252 0.000 2.695 211 G HA2 0.681 4.642 3.960 0.001 0.000 0.290 211 G HA3 0.681 4.642 3.960 0.001 0.000 0.290 211 G C -1.403 173.597 174.900 0.168 0.000 1.410 211 G CA -0.559 44.722 45.100 0.301 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.695 121.371 120.570 0.177 0.000 2.499 212 I HA 0.238 4.409 4.170 0.001 0.000 0.288 212 I C -0.034 176.221 176.117 0.231 0.000 1.048 212 I CA -1.048 60.345 61.300 0.155 0.000 1.062 212 I CB 2.407 40.455 38.000 0.079 0.000 1.238 212 I HN 0.158 nan 8.210 nan 0.000 0.426 213 V N 5.276 125.349 119.914 0.265 0.000 2.475 213 V HA -0.057 4.064 4.120 0.001 0.000 0.292 213 V C 0.886 177.028 176.094 0.079 0.000 1.003 213 V CA 0.809 63.230 62.300 0.202 0.000 1.120 213 V CB 0.582 32.527 31.823 0.203 0.000 0.937 213 V HN 0.970 nan 8.190 nan 0.000 0.476 214 S N 5.357 120.994 115.700 -0.105 0.000 2.998 214 S HA 0.348 4.818 4.470 0.001 0.000 0.208 214 S C 0.122 174.810 174.600 0.147 0.000 0.876 214 S CA 0.056 58.326 58.200 0.116 0.000 0.836 214 S CB 0.469 63.723 63.200 0.089 0.000 0.817 214 S HN 0.873 nan 8.310 nan 0.000 0.631 215 W N -0.210 120.932 121.300 -0.263 0.000 2.940 215 W HA 0.666 5.326 4.660 0.001 0.000 0.394 215 W C -0.304 176.028 176.519 -0.311 0.000 1.155 215 W CA -0.441 56.746 57.345 -0.263 0.000 1.165 215 W CB 0.299 29.608 29.460 -0.253 0.000 1.492 215 W HN 0.587 nan 8.180 nan 0.000 0.593 216 G N 0.051 108.880 108.800 0.049 0.000 2.342 216 G HA2 0.420 4.381 3.960 0.001 0.000 0.297 216 G HA3 0.420 4.381 3.960 0.001 0.000 0.297 216 G C -2.068 172.939 174.900 0.179 0.000 1.313 216 G CA -0.123 44.917 45.100 -0.101 0.000 0.830 216 G HN 0.687 nan 8.290 nan 0.000 0.506 220 c N 0.984 119.612 118.600 0.046 0.000 3.359 220 c HA 0.793 5.363 4.570 0.001 0.000 0.194 220 c C -0.520 173.594 174.090 0.040 0.000 1.659 220 c CA -0.682 55.670 56.329 0.038 0.000 1.338 220 c CB -0.901 41.623 42.510 0.023 0.000 2.109 220 c HN 0.604 nan 8.230 nan 0.000 0.518 221 Q N 0.457 120.286 119.800 0.049 0.000 2.898 221 Q HA 0.120 4.460 4.340 0.001 0.000 0.228 221 Q C -1.084 174.936 176.000 0.033 0.000 1.012 221 Q CA -0.317 55.509 55.803 0.038 0.000 0.972 221 Q CB 0.899 29.660 28.738 0.040 0.000 2.038 221 Q HN 0.620 nan 8.270 nan 0.000 0.497 222 K N 2.045 122.459 120.400 0.023 0.000 2.489 222 K HA 0.018 4.339 4.320 0.001 0.000 0.278 222 K C 0.212 176.809 176.600 -0.004 0.000 1.000 222 K CA 0.530 56.827 56.287 0.017 0.000 1.012 222 K CB 0.246 32.753 32.500 0.011 0.000 0.903 222 K HN 0.622 nan 8.250 nan 0.000 0.485 223 N N 2.043 120.736 118.700 -0.012 0.000 2.778 223 N HA -0.159 4.581 4.740 0.001 0.000 0.249 223 N C -1.161 174.275 175.510 -0.123 0.000 1.069 223 N CA 1.036 54.051 53.050 -0.059 0.000 0.831 223 N CB -0.393 38.054 38.487 -0.067 0.000 1.142 223 N HN 0.572 nan 8.380 nan 0.000 0.573 224 K N 0.171 120.535 120.400 -0.061 0.000 2.842 224 K HA 0.302 4.622 4.320 0.001 0.000 0.176 224 K C -2.305 174.338 176.600 0.072 0.000 1.080 224 K CA -1.112 55.150 56.287 -0.043 0.000 0.954 224 K CB 1.977 34.500 32.500 0.038 0.000 1.203 224 K HN 0.160 nan 8.250 nan 0.000 0.611 225 P HA 0.071 nan 4.420 nan 0.000 0.274 225 P C 0.411 177.730 177.300 0.033 0.000 1.256 225 P CA -0.171 62.973 63.100 0.072 0.000 0.795 225 P CB 0.859 32.593 31.700 0.057 0.000 1.038 226 G N -0.519 108.261 108.800 -0.033 0.000 2.503 226 G HA2 0.444 4.405 3.960 0.001 0.000 0.257 226 G HA3 0.444 4.405 3.960 0.001 0.000 0.257 226 G C -0.685 173.841 174.900 -0.623 0.000 1.214 226 G CA -0.421 44.484 45.100 -0.324 0.000 0.839 226 G HN 0.341 nan 8.290 nan 0.000 0.559 227 V N 1.410 120.634 119.914 -1.150 0.000 2.513 227 V HA 0.511 4.631 4.120 0.001 0.000 0.299 227 V C -0.982 174.289 176.094 -1.371 0.000 1.035 227 V CA -0.589 60.973 62.300 -1.231 0.000 0.889 227 V CB 1.044 31.696 31.823 -1.951 0.000 0.988 227 V HN 0.653 nan 8.190 nan 0.000 0.440 228 Y N 0.507 120.374 120.300 -0.722 0.000 2.536 228 Y HA 0.497 5.047 4.550 0.001 0.000 0.347 228 Y C 0.709 176.331 175.900 -0.463 0.000 1.000 228 Y CA -0.948 56.768 58.100 -0.641 0.000 1.051 228 Y CB 1.836 39.726 38.460 -0.950 0.000 1.259 228 Y HN 0.522 nan 8.280 nan 0.000 0.468 229 T N 2.191 116.724 114.554 -0.034 0.000 2.870 229 T HA 0.072 4.422 4.350 0.001 0.000 0.300 229 T C -0.004 174.846 174.700 0.250 0.000 0.989 229 T CA -0.502 61.652 62.100 0.089 0.000 1.139 229 T CB 0.179 69.066 68.868 0.032 0.000 0.920 229 T HN 0.375 nan 8.240 nan 0.000 0.537 230 K N 3.871 124.510 120.400 0.398 0.000 2.171 230 K HA 0.202 4.523 4.320 0.001 0.000 0.274 230 K C 1.087 177.963 176.600 0.461 0.000 1.110 230 K CA -0.328 56.268 56.287 0.515 0.000 0.952 230 K CB -0.127 32.623 32.500 0.417 0.000 1.309 230 K HN 0.396 nan 8.250 nan 0.000 0.414 231 V N 3.162 123.309 119.914 0.389 0.000 2.392 231 V HA -0.375 3.746 4.120 0.001 0.000 0.249 231 V C 2.346 178.624 176.094 0.306 0.000 1.059 231 V CA 1.974 64.488 62.300 0.356 0.000 1.051 231 V CB -1.039 30.916 31.823 0.219 0.000 0.658 231 V HN 0.999 nan 8.190 nan 0.000 0.455 232 c N 0.527 119.234 118.600 0.178 0.000 2.409 232 c HA -0.118 4.453 4.570 0.001 0.000 0.284 232 c C 2.243 176.366 174.090 0.054 0.000 1.354 232 c CA 0.790 57.174 56.329 0.090 0.000 1.787 232 c CB -1.725 40.801 42.510 0.027 0.000 1.900 232 c HN 0.589 nan 8.230 nan 0.000 0.520 233 N N 0.056 118.763 118.700 0.012 0.000 2.463 233 N HA 0.056 4.796 4.740 0.001 0.000 0.181 233 N C 0.725 176.019 175.510 -0.361 0.000 1.078 233 N CA 0.940 53.851 53.050 -0.231 0.000 0.902 233 N CB -0.368 37.855 38.487 -0.440 0.000 0.970 233 N HN 0.784 nan 8.380 nan 0.000 0.451 234 Y N -1.028 119.349 120.300 0.129 0.000 2.531 234 Y HA 0.253 4.803 4.550 0.001 0.000 0.249 234 Y C 1.802 177.858 175.900 0.260 0.000 1.168 234 Y CA -0.312 57.932 58.100 0.240 0.000 1.226 234 Y CB 0.200 38.833 38.460 0.288 0.000 1.177 234 Y HN -0.212 nan 8.280 nan 0.000 0.527 235 V N -0.613 119.447 119.914 0.243 0.000 2.282 235 V HA -0.329 3.792 4.120 0.001 0.000 0.249 235 V C 2.112 178.273 176.094 0.112 0.000 1.057 235 V CA 2.511 64.899 62.300 0.147 0.000 1.032 235 V CB -0.779 31.091 31.823 0.079 0.000 0.645 235 V HN 0.379 nan 8.190 nan 0.000 0.447 236 S N -1.391 114.379 115.700 0.118 0.000 2.368 236 S HA -0.251 4.220 4.470 0.001 0.000 0.225 236 S C 1.499 176.171 174.600 0.121 0.000 1.030 236 S CA 1.806 60.059 58.200 0.088 0.000 0.999 236 S CB -0.496 62.752 63.200 0.080 0.000 0.844 236 S HN 0.797 nan 8.310 nan 0.000 0.459 237 W N 2.424 123.756 121.300 0.052 0.000 2.355 237 W HA -0.039 4.621 4.660 0.001 0.000 0.309 237 W C 1.647 178.169 176.519 0.005 0.000 1.206 237 W CA 0.887 58.267 57.345 0.058 0.000 1.284 237 W CB -0.561 29.007 29.460 0.179 0.000 1.145 237 W HN 0.172 nan 8.180 nan 0.000 0.502 238 I N 1.083 121.575 120.570 -0.130 0.000 2.127 238 I HA -0.388 3.782 4.170 0.001 0.000 0.241 238 I C 2.506 178.355 176.117 -0.446 0.000 1.075 238 I CA 1.958 62.995 61.300 -0.439 0.000 1.334 238 I CB -0.698 37.229 38.000 -0.122 0.000 1.040 238 I HN -0.033 nan 8.210 nan 0.000 0.405 239 K N 0.370 120.625 120.400 -0.241 0.000 2.063 239 K HA -0.234 4.087 4.320 0.001 0.000 0.208 239 K C 2.161 178.613 176.600 -0.248 0.000 1.048 239 K CA 1.514 57.669 56.287 -0.219 0.000 0.928 239 K CB -0.260 32.173 32.500 -0.112 0.000 0.713 239 K HN 0.450 nan 8.250 nan 0.000 0.442 240 Q N -0.008 119.660 119.800 -0.220 0.000 2.079 240 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 240 Q C 2.143 177.974 176.000 -0.281 0.000 0.974 240 Q CA 1.759 57.447 55.803 -0.191 0.000 0.840 240 Q CB -0.127 28.547 28.738 -0.107 0.000 0.898 240 Q HN 0.319 nan 8.270 nan 0.000 0.430 241 T N 1.969 116.238 114.554 -0.475 0.000 2.746 241 T HA -0.124 4.226 4.350 0.001 0.000 0.267 241 T C 1.987 176.347 174.700 -0.568 0.000 1.039 241 T CA 1.434 63.208 62.100 -0.544 0.000 1.142 241 T CB -0.314 68.016 68.868 -0.898 0.000 0.866 241 T HN 0.472 nan 8.240 nan 0.000 0.444 242 I N 0.054 120.154 120.570 -0.784 0.000 2.546 242 I HA 0.132 4.302 4.170 0.001 0.000 0.255 242 I C 2.539 178.437 176.117 -0.365 0.000 1.163 242 I CA 1.069 61.773 61.300 -0.994 0.000 1.457 242 I CB -0.482 36.685 38.000 -1.387 0.000 1.092 242 I HN 0.104 nan 8.210 nan 0.000 0.434 243 A N 0.836 123.501 122.820 -0.258 0.000 2.067 243 A HA 0.050 4.371 4.320 0.001 0.000 0.217 243 A C 2.148 179.700 177.584 -0.053 0.000 1.156 243 A CA 1.316 53.287 52.037 -0.111 0.000 0.683 243 A CB -0.434 18.504 19.000 -0.103 0.000 0.808 243 A HN 0.500 nan 8.150 nan 0.000 0.455 244 S N 0.233 115.888 115.700 -0.075 0.000 2.572 244 S HA 0.225 4.696 4.470 0.001 0.000 0.228 244 S C 0.267 174.885 174.600 0.031 0.000 0.963 244 S CA -0.547 57.639 58.200 -0.023 0.000 0.939 244 S CB -0.107 63.068 63.200 -0.041 0.000 0.804 244 S HN 0.575 nan 8.310 nan 0.000 0.480 245 N N 0.000 118.758 118.700 0.097 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.180 53.050 0.216 0.000 0.885 245 N CB 0.000 38.674 38.487 0.312 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667