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 2iln_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLGEXDNINV 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 0.000 176.101 176.117 -0.027 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 17 V N 4.441 124.353 119.914 -0.003 0.000 2.407 17 V HA 0.688 4.817 4.120 0.015 0.000 0.278 17 V C 1.203 177.297 176.094 0.001 0.000 1.037 17 V CA 0.634 62.929 62.300 -0.008 0.000 0.900 17 V CB 1.156 32.979 31.823 0.000 0.000 0.983 17 V HN 1.144 nan 8.190 nan 0.000 0.459 18 G N 3.576 112.371 108.800 -0.008 0.000 2.136 18 G HA2 -0.150 3.819 3.960 0.015 0.000 0.242 18 G HA3 -0.150 3.819 3.960 0.015 0.000 0.242 18 G C 0.486 175.397 174.900 0.018 0.000 0.989 18 G CA 0.146 45.242 45.100 -0.006 0.000 0.682 18 G HN 1.270 nan 8.290 nan 0.000 0.522 19 G N -0.640 108.165 108.800 0.009 0.000 2.574 19 G HA2 0.837 4.806 3.960 0.015 0.000 0.248 19 G HA3 0.837 4.806 3.960 0.015 0.000 0.248 19 G C -0.333 174.615 174.900 0.079 0.000 1.422 19 G CA -0.371 44.736 45.100 0.012 0.000 1.051 19 G HN 1.404 nan 8.290 nan 0.000 0.560 20 Y N -3.372 116.909 120.300 -0.032 0.000 2.562 20 Y HA 0.631 5.191 4.550 0.018 0.000 0.345 20 Y C -0.180 175.696 175.900 -0.041 0.000 1.045 20 Y CA -1.340 56.741 58.100 -0.031 0.000 1.028 20 Y CB 0.641 39.086 38.460 -0.025 0.000 1.297 20 Y HN 0.418 nan 8.280 nan 0.000 0.463 21 T N 2.200 116.791 114.554 0.060 0.000 2.793 21 T HA 0.009 4.368 4.350 0.015 0.000 0.289 21 T C 0.935 175.658 174.700 0.038 0.000 0.956 21 T CA 0.030 62.126 62.100 -0.006 0.000 1.177 21 T CB 0.006 68.898 68.868 0.039 0.000 0.897 21 T HN 0.938 nan 8.240 nan 0.000 0.533 22 c N 2.904 121.429 118.600 -0.124 0.000 2.413 22 c HA 0.260 4.839 4.570 0.015 0.000 0.276 22 c C 1.722 175.841 174.090 0.048 0.000 1.248 22 c CA 0.586 56.870 56.329 -0.074 0.000 1.742 22 c CB -1.673 40.728 42.510 -0.182 0.000 2.017 22 c HN 1.256 nan 8.230 nan 0.000 0.481 23 G N -0.792 108.020 108.800 0.020 0.000 2.906 23 G HA2 0.399 4.368 3.960 0.015 0.000 0.686 23 G HA3 0.399 4.368 3.960 0.015 0.000 0.686 23 G C -0.469 174.439 174.900 0.012 0.000 1.170 23 G CA -0.464 44.654 45.100 0.030 0.000 0.775 23 G HN 1.082 nan 8.290 nan 0.000 0.630 24 A N 2.492 125.326 122.820 0.024 0.000 2.545 24 A HA 0.500 4.829 4.320 0.015 0.000 0.253 24 A C 1.515 179.111 177.584 0.020 0.000 1.074 24 A CA 1.093 53.149 52.037 0.031 0.000 0.760 24 A CB -0.243 18.780 19.000 0.038 0.000 1.005 24 A HN 1.969 nan 8.150 nan 0.000 0.506 25 N N 0.992 119.702 118.700 0.016 0.000 2.800 25 N HA -0.204 4.545 4.740 0.015 0.000 0.250 25 N C 0.951 176.451 175.510 -0.017 0.000 1.078 25 N CA 1.590 54.642 53.050 0.003 0.000 0.804 25 N CB -1.797 36.702 38.487 0.020 0.000 1.135 25 N HN 1.045 nan 8.380 nan 0.000 0.565 26 T N -3.469 111.068 114.554 -0.028 0.000 3.055 26 T HA 0.151 4.510 4.350 0.015 0.000 0.265 26 T C 0.904 175.567 174.700 -0.061 0.000 1.111 26 T CA 0.608 62.696 62.100 -0.019 0.000 1.118 26 T CB 0.319 69.190 68.868 0.005 0.000 0.909 26 T HN 0.056 nan 8.240 nan 0.000 0.501 27 V N 3.768 123.584 119.914 -0.163 0.000 2.235 27 V HA 0.303 4.432 4.120 0.015 0.000 0.266 27 V C -1.699 174.111 176.094 -0.473 0.000 1.055 27 V CA -1.616 60.448 62.300 -0.393 0.000 0.844 27 V CB 1.162 32.700 31.823 -0.475 0.000 1.097 27 V HN 0.204 nan 8.190 nan 0.000 0.453 28 P HA -0.058 nan 4.420 nan 0.000 0.236 28 P C 1.034 178.303 177.300 -0.051 0.000 1.177 28 P CA 0.764 63.807 63.100 -0.095 0.000 0.773 28 P CB 0.088 31.806 31.700 0.029 0.000 0.878 29 Y N -1.108 119.220 120.300 0.047 0.000 2.523 29 Y HA 0.321 4.909 4.550 0.064 0.000 0.279 29 Y C 1.192 177.133 175.900 0.068 0.000 1.139 29 Y CA -0.918 57.216 58.100 0.055 0.000 1.296 29 Y CB -1.356 37.131 38.460 0.045 0.000 1.045 29 Y HN -0.148 nan 8.280 nan 0.000 0.538 30 Q N 2.783 122.413 119.800 -0.283 0.000 2.297 30 Q HA 0.389 4.738 4.340 0.015 0.000 0.267 30 Q C -0.477 175.598 176.000 0.125 0.000 1.006 30 Q CA -0.344 55.409 55.803 -0.083 0.000 0.896 30 Q CB 1.123 29.700 28.738 -0.267 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 1.022 121.055 119.914 0.200 0.000 2.960 31 V HA 0.804 4.933 4.120 0.015 0.000 0.315 31 V C -0.647 175.615 176.094 0.280 0.000 1.087 31 V CA -0.743 61.685 62.300 0.214 0.000 0.982 31 V CB 2.028 33.918 31.823 0.111 0.000 1.039 31 V HN 0.736 nan 8.190 nan 0.000 0.437 32 S N 3.360 119.127 115.700 0.112 0.000 2.437 32 S HA 0.696 5.175 4.470 0.015 0.000 0.305 32 S C -0.607 173.881 174.600 -0.185 0.000 1.109 32 S CA -0.716 57.479 58.200 -0.009 0.000 1.099 32 S CB 0.407 63.393 63.200 -0.356 0.000 1.004 32 S HN 0.765 nan 8.310 nan 0.000 0.475 33 L N 5.471 126.456 121.223 -0.397 0.000 2.276 33 L HA 0.520 4.869 4.340 0.015 0.000 0.286 33 L C 0.712 177.177 176.870 -0.675 0.000 1.061 33 L CA -0.614 53.865 54.840 -0.601 0.000 0.807 33 L CB 0.868 42.373 42.059 -0.923 0.000 1.177 33 L HN 0.665 nan 8.230 nan 0.000 0.429 38 G N 0.582 109.214 108.800 -0.281 0.000 2.238 38 G HA2 -0.088 3.881 3.960 0.015 0.000 0.217 38 G HA3 -0.088 3.881 3.960 0.015 0.000 0.217 38 G C -0.245 174.684 174.900 0.049 0.000 0.996 38 G CA 0.542 45.588 45.100 -0.090 0.000 0.632 38 G HN 1.759 nan 8.290 nan 0.000 0.503 39 Y N -1.857 118.430 120.300 -0.021 0.000 2.624 39 Y HA 0.728 5.287 4.550 0.015 0.000 0.334 39 Y C -0.312 175.609 175.900 0.035 0.000 1.155 39 Y CA -1.583 56.509 58.100 -0.014 0.000 1.046 39 Y CB 0.191 38.644 38.460 -0.013 0.000 1.316 39 Y HN 0.388 nan 8.280 nan 0.000 0.457 40 H N 2.406 121.481 119.070 0.007 0.000 3.046 40 H HA 0.216 4.777 4.556 0.009 0.000 0.303 40 H C -0.013 175.398 175.328 0.138 0.000 1.002 40 H CA 0.622 56.621 56.048 -0.081 0.000 1.460 40 H CB 0.433 30.093 29.762 -0.171 0.000 1.493 40 H HN 0.676 nan 8.280 nan 0.000 0.559 41 F N 1.258 120.932 119.950 -0.460 0.000 2.747 41 F HA 0.415 4.957 4.527 0.025 0.000 0.305 41 F C -0.222 175.403 175.800 -0.292 0.000 1.065 41 F CA -0.625 57.248 58.000 -0.211 0.000 1.230 41 F CB 0.122 39.059 39.000 -0.106 0.000 1.027 41 F HN 0.442 nan 8.300 nan 0.000 0.607 42 c N 0.463 118.387 118.600 -1.126 0.000 3.318 42 c HA 0.796 5.375 4.570 0.015 0.000 0.322 42 c C 0.632 174.393 174.090 -0.548 0.000 1.398 42 c CA -0.478 55.470 56.329 -0.636 0.000 1.339 42 c CB 1.198 43.412 42.510 -0.493 0.000 1.668 42 c HN 0.687 nan 8.230 nan 0.000 0.462 43 G N -0.384 108.347 108.800 -0.114 0.000 2.613 43 G HA2 0.825 4.794 3.960 0.015 0.000 0.303 43 G HA3 0.825 4.794 3.960 0.015 0.000 0.303 43 G C -0.383 174.520 174.900 0.005 0.000 1.312 43 G CA 0.142 45.287 45.100 0.075 0.000 1.036 43 G HN 1.425 nan 8.290 nan 0.000 0.513 44 G N -1.885 106.964 108.800 0.082 0.000 2.559 44 G HA2 0.515 4.484 3.960 0.015 0.000 0.291 44 G HA3 0.515 4.484 3.960 0.015 0.000 0.291 44 G C -1.426 173.555 174.900 0.136 0.000 1.424 44 G CA -0.304 44.843 45.100 0.078 0.000 0.786 44 G HN 0.867 nan 8.290 nan 0.000 0.485 45 S N -0.441 115.348 115.700 0.149 0.000 2.561 45 S HA 0.478 4.957 4.470 0.015 0.000 0.303 45 S C -0.695 174.012 174.600 0.178 0.000 1.110 45 S CA -0.479 57.844 58.200 0.205 0.000 1.034 45 S CB 1.625 64.944 63.200 0.198 0.000 1.010 45 S HN 0.733 nan 8.310 nan 0.000 0.482 46 L N 5.080 126.422 121.223 0.199 0.000 2.369 46 L HA 0.396 4.745 4.340 0.015 0.000 0.279 46 L C 0.571 177.533 176.870 0.154 0.000 1.108 46 L CA 0.361 55.302 54.840 0.169 0.000 0.852 46 L CB 0.038 42.193 42.059 0.160 0.000 1.169 46 L HN 0.812 nan 8.230 nan 0.000 0.452 47 I N 1.769 122.424 120.570 0.142 0.000 4.187 47 I HA 0.336 4.515 4.170 0.015 0.000 0.326 47 I C 0.418 176.594 176.117 0.098 0.000 1.302 47 I CA -0.114 61.247 61.300 0.101 0.000 1.196 47 I CB -0.177 37.871 38.000 0.081 0.000 1.095 47 I HN 0.671 nan 8.210 nan 0.000 0.411 48 N N 0.526 119.310 118.700 0.139 0.000 3.243 48 N HA 0.076 4.825 4.740 0.015 0.000 0.280 48 N C 0.355 175.947 175.510 0.136 0.000 1.545 48 N CA 0.134 53.261 53.050 0.129 0.000 0.854 48 N CB 1.023 39.589 38.487 0.132 0.000 1.612 48 N HN -0.034 nan 8.380 nan 0.000 0.577 49 S N -1.055 114.711 115.700 0.110 0.000 2.469 49 S HA -0.138 4.341 4.470 0.015 0.000 0.238 49 S C 0.981 175.616 174.600 0.058 0.000 0.998 49 S CA 1.086 59.333 58.200 0.078 0.000 0.957 49 S CB -0.383 62.852 63.200 0.058 0.000 0.764 49 S HN 0.625 nan 8.310 nan 0.000 0.514 50 Q N -1.329 118.525 119.800 0.090 0.000 2.185 50 Q HA 0.282 4.631 4.340 0.015 0.000 0.234 50 Q C -1.207 174.658 176.000 -0.225 0.000 0.819 50 Q CA -0.193 55.575 55.803 -0.058 0.000 0.961 50 Q CB 0.692 29.397 28.738 -0.055 0.000 1.140 50 Q HN 0.627 nan 8.270 nan 0.000 0.492 51 W N 0.327 121.633 121.300 0.009 0.000 2.883 51 W HA 0.523 5.185 4.660 0.003 0.000 0.335 51 W C -0.863 175.669 176.519 0.021 0.000 1.083 51 W CA -0.607 56.741 57.345 0.005 0.000 1.233 51 W CB 1.368 30.820 29.460 -0.014 0.000 1.412 51 W HN -0.349 nan 8.180 nan 0.000 0.490 52 V N 3.484 123.546 119.914 0.247 0.000 2.581 52 V HA 0.548 4.678 4.120 0.015 0.000 0.303 52 V C -0.486 175.723 176.094 0.192 0.000 1.041 52 V CA -1.115 61.290 62.300 0.176 0.000 0.907 52 V CB 1.786 33.668 31.823 0.098 0.000 0.994 52 V HN 0.274 nan 8.190 nan 0.000 0.442 53 V N 3.633 123.640 119.914 0.155 0.000 2.370 53 V HA 0.634 4.763 4.120 0.015 0.000 0.283 53 V C 0.175 176.330 176.094 0.102 0.000 1.023 53 V CA 0.128 62.511 62.300 0.138 0.000 0.857 53 V CB 1.350 33.250 31.823 0.129 0.000 0.985 53 V HN 0.938 nan 8.190 nan 0.000 0.443 54 S N 3.040 118.786 115.700 0.077 0.000 2.900 54 S HA 0.906 5.385 4.470 0.015 0.000 0.320 54 S C -0.261 174.325 174.600 -0.023 0.000 1.130 54 S CA 0.065 58.277 58.200 0.020 0.000 0.863 54 S CB 1.808 65.000 63.200 -0.012 0.000 1.295 54 S HN 1.047 nan 8.310 nan 0.000 0.596 55 A N 0.405 123.158 122.820 -0.112 0.000 2.293 55 A HA 0.743 5.072 4.320 0.015 0.000 0.302 55 A C 1.136 178.555 177.584 -0.274 0.000 1.119 55 A CA 0.160 52.078 52.037 -0.198 0.000 0.823 55 A CB 0.311 19.109 19.000 -0.337 0.000 1.097 55 A HN 1.217 nan 8.150 nan 0.000 0.491 56 A N 0.713 123.307 122.820 -0.376 0.000 1.930 56 A HA -0.132 4.197 4.320 0.015 0.000 0.217 56 A C 1.775 179.087 177.584 -0.453 0.000 1.175 56 A CA 1.715 53.406 52.037 -0.577 0.000 0.627 56 A CB -1.045 17.170 19.000 -1.308 0.000 0.815 56 A HN 1.092 nan 8.150 nan 0.000 0.443 57 H N -1.749 117.135 119.070 -0.310 0.000 2.543 57 H HA -0.068 4.497 4.556 0.015 0.000 0.286 57 H C 1.394 176.778 175.328 0.094 0.000 1.037 57 H CA 1.372 57.430 56.048 0.017 0.000 1.250 57 H CB -0.671 29.164 29.762 0.122 0.000 1.373 57 H HN 0.404 nan 8.280 nan 0.000 0.580 58 c N 1.042 119.466 118.600 -0.294 0.000 2.626 58 c HA 0.055 4.634 4.570 0.015 0.000 0.266 58 c C 0.919 175.084 174.090 0.125 0.000 1.317 58 c CA -0.690 55.625 56.329 -0.024 0.000 1.716 58 c CB -2.212 40.243 42.510 -0.091 0.000 1.819 58 c HN 0.570 nan 8.230 nan 0.000 0.578 59 Y N 3.135 123.427 120.300 -0.014 0.000 2.811 59 Y HA 0.224 4.781 4.550 0.011 0.000 0.334 59 Y C 0.288 176.163 175.900 -0.041 0.000 1.247 59 Y CA 0.950 59.049 58.100 -0.002 0.000 1.526 59 Y CB 0.084 38.539 38.460 -0.009 0.000 1.284 59 Y HN 0.323 nan 8.280 nan 0.000 0.586 60 K N 4.253 123.900 120.400 -1.254 0.000 2.578 60 K HA 0.365 4.695 4.320 0.015 0.000 0.269 60 K C -1.369 174.654 176.600 -0.961 0.000 0.941 60 K CA -0.684 54.990 56.287 -1.022 0.000 0.847 60 K CB 1.613 33.600 32.500 -0.855 0.000 1.397 60 K HN 0.663 nan 8.250 nan 0.000 0.422 61 S N 1.309 116.632 115.700 -0.628 0.000 2.603 61 S HA 0.492 4.971 4.470 0.015 0.000 0.268 61 S C 0.521 174.971 174.600 -0.250 0.000 1.317 61 S CA 1.041 59.055 58.200 -0.310 0.000 1.012 61 S CB 0.579 63.693 63.200 -0.143 0.000 0.926 61 S HN 1.167 nan 8.310 nan 0.000 0.539 62 G N 2.728 111.434 108.800 -0.156 0.000 2.314 62 G HA2 -0.200 3.769 3.960 0.015 0.000 0.292 62 G HA3 -0.200 3.769 3.960 0.015 0.000 0.292 62 G C -0.120 174.699 174.900 -0.136 0.000 1.059 62 G CA 0.341 45.362 45.100 -0.131 0.000 0.982 62 G HN 0.749 nan 8.290 nan 0.000 0.505 63 I N -0.052 120.455 120.570 -0.104 0.000 2.395 63 I HA 0.295 4.474 4.170 0.015 0.000 0.289 63 I C 0.661 176.742 176.117 -0.060 0.000 1.023 63 I CA -0.256 61.017 61.300 -0.044 0.000 1.350 63 I CB 1.554 39.563 38.000 0.014 0.000 1.409 63 I HN 0.308 nan 8.210 nan 0.000 0.507 64 Q N 5.607 125.359 119.800 -0.079 0.000 2.322 64 Q HA 0.445 4.794 4.340 0.015 0.000 0.265 64 Q C -1.422 174.498 176.000 -0.133 0.000 0.985 64 Q CA -0.720 55.017 55.803 -0.110 0.000 0.849 64 Q CB 2.098 30.740 28.738 -0.160 0.000 1.274 64 Q HN 0.478 nan 8.270 nan 0.000 0.449 65 V N 5.020 124.879 119.914 -0.091 0.000 2.461 65 V HA 0.366 4.495 4.120 0.015 0.000 0.275 65 V C -0.052 176.006 176.094 -0.059 0.000 1.047 65 V CA -0.261 61.993 62.300 -0.077 0.000 0.955 65 V CB 1.129 32.933 31.823 -0.032 0.000 0.988 65 V HN 0.713 nan 8.190 nan 0.000 0.471 66 R N 5.268 125.713 120.500 -0.093 0.000 2.288 66 R HA 0.621 4.970 4.340 0.015 0.000 0.326 66 R C -1.385 174.969 176.300 0.091 0.000 0.959 66 R CA -0.641 55.448 56.100 -0.018 0.000 0.834 66 R CB 1.295 31.423 30.300 -0.287 0.000 1.157 66 R HN 0.487 nan 8.270 nan 0.000 0.470 67 L N 0.433 121.760 121.223 0.174 0.000 2.334 67 L HA 0.538 4.888 4.340 0.015 0.000 0.270 67 L C 1.315 178.268 176.870 0.139 0.000 1.018 67 L CA -0.079 54.843 54.840 0.137 0.000 0.811 67 L CB 1.633 43.755 42.059 0.105 0.000 1.271 67 L HN 0.848 nan 8.230 nan 0.000 0.443 68 G N -0.438 108.431 108.800 0.115 0.000 2.153 68 G HA2 -0.201 3.768 3.960 0.015 0.000 0.252 68 G HA3 -0.201 3.768 3.960 0.015 0.000 0.252 68 G C 0.349 175.318 174.900 0.116 0.000 0.994 68 G CA -0.077 45.078 45.100 0.091 0.000 0.698 68 G HN 0.512 nan 8.290 nan 0.000 0.521 72 N N 1.461 120.261 118.700 0.168 0.000 2.405 72 N HA 0.152 4.901 4.740 0.015 0.000 0.260 72 N C 1.288 176.783 175.510 -0.025 0.000 1.152 72 N CA 0.019 53.130 53.050 0.101 0.000 0.948 72 N CB 0.615 39.143 38.487 0.067 0.000 1.111 72 N HN 0.496 nan 8.380 nan 0.000 0.485 73 I N 0.687 121.130 120.570 -0.211 0.000 3.176 73 I HA 0.011 4.190 4.170 0.015 0.000 0.275 73 I C 0.663 176.669 176.117 -0.186 0.000 1.298 73 I CA 0.803 61.879 61.300 -0.373 0.000 1.445 73 I CB -0.203 37.320 38.000 -0.795 0.000 1.075 73 I HN 0.341 nan 8.210 nan 0.000 0.482 74 N N -0.016 118.627 118.700 -0.094 0.000 2.236 74 N HA 0.237 4.986 4.740 0.015 0.000 0.196 74 N C -0.599 174.908 175.510 -0.004 0.000 1.114 74 N CA -0.119 52.906 53.050 -0.042 0.000 0.859 74 N CB 1.104 39.575 38.487 -0.025 0.000 0.982 74 N HN 0.108 nan 8.380 nan 0.000 0.493 75 V N 1.428 121.347 119.914 0.008 0.000 2.638 75 V HA 0.277 4.406 4.120 0.015 0.000 0.306 75 V C -0.131 175.986 176.094 0.039 0.000 1.052 75 V CA -0.917 61.398 62.300 0.024 0.000 0.885 75 V CB 2.209 34.045 31.823 0.022 0.000 0.999 75 V HN -0.254 nan 8.190 nan 0.000 0.424 76 V N 4.341 124.277 119.914 0.038 0.000 2.415 76 V HA 0.176 4.305 4.120 0.015 0.000 0.267 76 V C 0.940 177.031 176.094 -0.005 0.000 1.042 76 V CA 0.338 62.646 62.300 0.013 0.000 1.000 76 V CB 0.571 32.384 31.823 -0.016 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.478 77 E N 3.304 123.501 120.200 -0.006 0.000 2.489 77 E HA 0.308 4.668 4.350 0.015 0.000 0.204 77 E C 1.558 178.149 176.600 -0.016 0.000 1.006 77 E CA 0.587 56.986 56.400 -0.001 0.000 0.936 77 E CB 0.895 30.606 29.700 0.019 0.000 1.002 77 E HN 1.023 nan 8.360 nan 0.000 0.488 78 G N 1.523 110.299 108.800 -0.041 0.000 2.211 78 G HA2 -0.229 3.740 3.960 0.015 0.000 0.201 78 G HA3 -0.229 3.740 3.960 0.015 0.000 0.201 78 G C 0.568 175.437 174.900 -0.052 0.000 0.997 78 G CA 0.064 45.134 45.100 -0.050 0.000 0.652 78 G HN 0.247 nan 8.290 nan 0.000 0.500 79 N N 0.376 119.051 118.700 -0.041 0.000 2.171 79 N HA 0.324 5.073 4.740 0.015 0.000 0.212 79 N C 0.078 175.564 175.510 -0.040 0.000 1.184 79 N CA -0.159 52.872 53.050 -0.031 0.000 0.888 79 N CB 0.625 39.111 38.487 -0.002 0.000 1.038 79 N HN 0.436 nan 8.380 nan 0.000 0.517 80 E N 1.137 121.287 120.200 -0.083 0.000 2.404 80 E HA 0.143 4.502 4.350 0.015 0.000 0.261 80 E C -0.344 176.153 176.600 -0.172 0.000 1.074 80 E CA 0.389 56.728 56.400 -0.102 0.000 0.917 80 E CB 0.574 30.157 29.700 -0.194 0.000 0.965 80 E HN 0.139 nan 8.360 nan 0.000 0.433 81 Q N 1.689 121.460 119.800 -0.048 0.000 2.310 81 Q HA 0.381 4.730 4.340 0.015 0.000 0.270 81 Q C -1.017 175.106 176.000 0.205 0.000 1.025 81 Q CA -0.243 55.542 55.803 -0.030 0.000 0.772 81 Q CB 1.513 30.259 28.738 0.014 0.000 1.253 81 Q HN 0.487 nan 8.270 nan 0.000 0.450 82 F N 3.904 123.836 119.950 -0.030 0.000 2.385 82 F HA 0.550 5.084 4.527 0.013 0.000 0.360 82 F C 0.100 175.877 175.800 -0.038 0.000 1.122 82 F CA -0.947 57.030 58.000 -0.039 0.000 1.090 82 F CB 0.961 39.935 39.000 -0.043 0.000 1.150 82 F HN 0.283 nan 8.300 nan 0.000 0.472 83 I N 2.231 122.883 120.570 0.137 0.000 2.499 83 I HA 0.192 4.371 4.170 0.015 0.000 0.288 83 I C -0.207 175.909 176.117 -0.001 0.000 1.048 83 I CA -0.548 60.780 61.300 0.047 0.000 1.062 83 I CB 2.120 40.130 38.000 0.017 0.000 1.238 83 I HN 0.416 nan 8.210 nan 0.000 0.426 84 S N 3.500 119.190 115.700 -0.016 0.000 2.579 84 S HA 0.437 4.916 4.470 0.015 0.000 0.275 84 S C 0.322 174.885 174.600 -0.061 0.000 1.345 84 S CA -0.604 57.571 58.200 -0.041 0.000 1.031 84 S CB 1.067 64.244 63.200 -0.037 0.000 0.892 84 S HN 0.679 nan 8.310 nan 0.000 0.529 85 A N 2.042 124.822 122.820 -0.067 0.000 2.409 85 A HA 0.359 4.688 4.320 0.015 0.000 0.267 85 A C 1.286 178.818 177.584 -0.086 0.000 1.127 85 A CA -0.197 51.790 52.037 -0.084 0.000 0.795 85 A CB 0.073 19.037 19.000 -0.060 0.000 1.061 85 A HN 0.912 nan 8.150 nan 0.000 0.502 86 S N 1.843 117.469 115.700 -0.124 0.000 2.446 86 S HA 0.086 4.565 4.470 0.015 0.000 0.225 86 S C 0.577 175.127 174.600 -0.083 0.000 1.016 86 S CA 0.839 58.976 58.200 -0.105 0.000 0.943 86 S CB -0.315 62.806 63.200 -0.132 0.000 0.786 86 S HN 0.945 nan 8.310 nan 0.000 0.508 87 K N -0.146 120.191 120.400 -0.105 0.000 2.578 87 K HA 0.549 4.878 4.320 0.015 0.000 0.269 87 K C -1.825 174.780 176.600 0.008 0.000 0.941 87 K CA -0.700 55.568 56.287 -0.031 0.000 0.847 87 K CB 1.413 33.905 32.500 -0.013 0.000 1.397 87 K HN -0.022 nan 8.250 nan 0.000 0.422 88 S N 2.094 117.856 115.700 0.104 0.000 2.482 88 S HA 0.584 5.063 4.470 0.015 0.000 0.303 88 S C -0.485 174.236 174.600 0.201 0.000 1.091 88 S CA -0.810 57.499 58.200 0.181 0.000 1.057 88 S CB 0.637 63.998 63.200 0.268 0.000 1.031 88 S HN 0.506 nan 8.310 nan 0.000 0.485 89 I N 2.567 123.281 120.570 0.240 0.000 2.448 89 I HA 0.289 4.468 4.170 0.015 0.000 0.281 89 I C -0.585 175.716 176.117 0.308 0.000 1.027 89 I CA -0.738 60.711 61.300 0.249 0.000 1.111 89 I CB 1.473 39.628 38.000 0.260 0.000 1.236 89 I HN 0.278 nan 8.210 nan 0.000 0.452 90 V N 5.188 125.215 119.914 0.189 0.000 2.686 90 V HA 0.059 4.188 4.120 0.015 0.000 0.295 90 V C 0.770 176.956 176.094 0.155 0.000 1.055 90 V CA -0.302 62.073 62.300 0.125 0.000 1.050 90 V CB 0.872 32.690 31.823 -0.009 0.000 0.984 90 V HN 0.610 nan 8.190 nan 0.000 0.482 91 H N 7.615 126.627 119.070 -0.098 0.000 3.001 91 H HA 0.020 4.585 4.556 0.015 0.000 0.334 91 H C -1.421 173.817 175.328 -0.150 0.000 1.034 91 H CA -0.868 54.924 56.048 -0.426 0.000 1.420 91 H CB 1.627 31.003 29.762 -0.643 0.000 1.405 91 H HN 0.421 nan 8.280 nan 0.000 0.593 92 P HA -0.079 nan 4.420 nan 0.000 0.220 92 P C 0.606 177.893 177.300 -0.021 0.000 1.148 92 P CA 0.866 63.866 63.100 -0.167 0.000 0.803 92 P CB 0.406 31.984 31.700 -0.204 0.000 0.782 93 S N -1.636 114.140 115.700 0.126 0.000 2.574 93 S HA 0.104 4.583 4.470 0.015 0.000 0.242 93 S C 0.192 174.904 174.600 0.186 0.000 0.982 93 S CA -0.644 57.662 58.200 0.177 0.000 0.977 93 S CB -0.985 62.336 63.200 0.202 0.000 0.814 93 S HN 0.191 nan 8.310 nan 0.000 0.464 94 Y N 3.283 123.629 120.300 0.077 0.000 2.526 94 Y HA 0.209 4.771 4.550 0.021 0.000 0.330 94 Y C 0.157 176.053 175.900 -0.007 0.000 1.156 94 Y CA -0.031 58.073 58.100 0.007 0.000 1.419 94 Y CB 0.312 38.772 38.460 -0.001 0.000 1.250 94 Y HN 0.063 nan 8.280 nan 0.000 0.540 95 N N 3.812 122.082 118.700 -0.717 0.000 2.564 95 N HA 0.063 4.812 4.740 0.015 0.000 0.248 95 N C 0.067 175.027 175.510 -0.918 0.000 0.986 95 N CA 0.002 52.666 53.050 -0.643 0.000 0.921 95 N CB 1.200 39.514 38.487 -0.289 0.000 1.136 95 N HN 0.756 nan 8.380 nan 0.000 0.509 96 S N 2.612 117.785 115.700 -0.877 0.000 2.507 96 S HA -0.022 4.457 4.470 0.015 0.000 0.235 96 S C 1.150 175.589 174.600 -0.269 0.000 0.988 96 S CA 0.441 58.340 58.200 -0.502 0.000 0.944 96 S CB 0.072 63.149 63.200 -0.206 0.000 0.762 96 S HN 0.459 nan 8.310 nan 0.000 0.526 97 N N 2.010 120.546 118.700 -0.274 0.000 2.278 97 N HA -0.003 4.747 4.740 0.015 0.000 0.181 97 N C 1.936 177.294 175.510 -0.253 0.000 1.023 97 N CA 2.048 54.969 53.050 -0.215 0.000 0.862 97 N CB -0.658 37.727 38.487 -0.171 0.000 1.003 97 N HN 0.766 nan 8.380 nan 0.000 0.431 98 T N -1.595 112.807 114.554 -0.253 0.000 3.037 98 T HA 0.287 4.646 4.350 0.015 0.000 0.251 98 T C 1.020 175.545 174.700 -0.291 0.000 1.079 98 T CA -0.038 61.908 62.100 -0.258 0.000 1.067 98 T CB 0.210 68.980 68.868 -0.164 0.000 0.948 98 T HN 0.181 nan 8.240 nan 0.000 0.496 99 L N 0.318 121.395 121.223 -0.243 0.000 4.560 99 L HA -0.178 4.171 4.340 0.015 0.000 0.415 99 L C 0.382 177.291 176.870 0.066 0.000 1.123 99 L CA 0.136 54.928 54.840 -0.079 0.000 0.991 99 L CB -2.466 39.458 42.059 -0.225 0.000 2.127 99 L HN 0.546 nan 8.230 nan 0.000 0.765 100 N N 1.672 120.368 118.700 -0.007 0.000 2.492 100 N HA 0.021 4.770 4.740 0.015 0.000 0.262 100 N C 0.564 176.140 175.510 0.110 0.000 1.202 100 N CA 0.357 53.440 53.050 0.055 0.000 0.926 100 N CB 0.292 38.781 38.487 0.003 0.000 1.078 100 N HN 0.299 nan 8.380 nan 0.000 0.454 101 N N 1.632 120.396 118.700 0.106 0.000 2.758 101 N HA -0.188 4.562 4.740 0.015 0.000 0.248 101 N C -1.300 174.184 175.510 -0.043 0.000 1.076 101 N CA 0.567 53.581 53.050 -0.060 0.000 0.696 101 N CB -1.121 37.276 38.487 -0.151 0.000 0.979 101 N HN 0.659 nan 8.380 nan 0.000 0.550 102 D N 1.294 121.720 120.400 0.043 0.000 2.551 102 D HA 0.405 5.054 4.640 0.015 0.000 0.223 102 D C 0.010 176.200 176.300 -0.182 0.000 1.144 102 D CA 0.136 54.135 54.000 -0.002 0.000 1.025 102 D CB -0.218 40.703 40.800 0.202 0.000 1.085 102 D HN 0.480 nan 8.370 nan 0.000 0.506 103 I N 2.111 122.496 120.570 -0.308 0.000 2.692 103 I HA 0.375 4.554 4.170 0.015 0.000 0.293 103 I C -1.764 174.305 176.117 -0.080 0.000 1.200 103 I CA -0.801 60.359 61.300 -0.233 0.000 1.036 103 I CB 1.742 39.483 38.000 -0.432 0.000 1.258 103 I HN 0.088 nan 8.210 nan 0.000 0.421 104 M N 7.808 127.440 119.600 0.054 0.000 2.457 104 M HA 0.557 5.046 4.480 0.015 0.000 0.300 104 M C -2.092 174.362 176.300 0.257 0.000 1.141 104 M CA -0.683 54.724 55.300 0.178 0.000 0.901 104 M CB 2.137 34.790 32.600 0.088 0.000 1.687 104 M HN 0.526 nan 8.290 nan 0.000 0.449 105 L N 5.344 126.767 121.223 0.333 0.000 2.295 105 L HA 0.591 4.941 4.340 0.015 0.000 0.285 105 L C -1.039 176.039 176.870 0.348 0.000 1.035 105 L CA -0.568 54.463 54.840 0.319 0.000 0.806 105 L CB 1.739 43.909 42.059 0.185 0.000 1.214 105 L HN 0.674 nan 8.230 nan 0.000 0.426 106 I N 3.654 124.411 120.570 0.312 0.000 2.410 106 I HA 0.299 4.478 4.170 0.015 0.000 0.286 106 I C -0.254 175.792 176.117 -0.117 0.000 1.009 106 I CA -0.618 60.746 61.300 0.107 0.000 1.111 106 I CB 1.912 39.948 38.000 0.061 0.000 1.262 106 I HN 0.509 nan 8.210 nan 0.000 0.443 107 K N 6.994 127.072 120.400 -0.537 0.000 2.234 107 K HA 0.512 4.841 4.320 0.015 0.000 0.282 107 K C -0.712 175.577 176.600 -0.518 0.000 1.039 107 K CA -0.541 55.098 56.287 -1.079 0.000 0.928 107 K CB 0.939 32.568 32.500 -1.451 0.000 1.039 107 K HN 0.555 nan 8.250 nan 0.000 0.470 108 L N 4.899 125.858 121.223 -0.439 0.000 2.397 108 L HA 0.086 4.435 4.340 0.015 0.000 0.271 108 L C 1.725 178.468 176.870 -0.212 0.000 1.148 108 L CA -0.261 54.438 54.840 -0.235 0.000 0.825 108 L CB 0.926 42.895 42.059 -0.150 0.000 1.117 108 L HN 0.755 nan 8.230 nan 0.000 0.456 109 K N 2.071 122.390 120.400 -0.135 0.000 2.147 109 K HA -0.083 4.246 4.320 0.015 0.000 0.205 109 K C 0.433 176.985 176.600 -0.080 0.000 1.049 109 K CA 1.074 57.300 56.287 -0.101 0.000 0.936 109 K CB 0.205 32.664 32.500 -0.068 0.000 0.722 109 K HN 0.731 nan 8.250 nan 0.000 0.446 110 S N -0.950 114.709 115.700 -0.068 0.000 2.546 110 S HA 0.689 5.169 4.470 0.015 0.000 0.274 110 S C -0.800 173.774 174.600 -0.044 0.000 1.121 110 S CA -0.660 57.511 58.200 -0.047 0.000 0.887 110 S CB 1.835 65.018 63.200 -0.028 0.000 1.094 110 S HN 0.322 nan 8.310 nan 0.000 0.474 111 A N 1.662 124.464 122.820 -0.029 0.000 2.511 111 A HA 0.629 4.958 4.320 0.015 0.000 0.242 111 A C 0.842 178.425 177.584 -0.002 0.000 1.069 111 A CA 0.052 52.081 52.037 -0.013 0.000 0.763 111 A CB -0.671 18.331 19.000 0.004 0.000 1.001 111 A HN 1.692 nan 8.150 nan 0.000 0.498 112 A N 2.599 125.425 122.820 0.009 0.000 2.386 112 A HA 0.525 4.855 4.320 0.015 0.000 0.248 112 A C 0.679 178.275 177.584 0.021 0.000 1.082 112 A CA -0.130 51.919 52.037 0.019 0.000 0.789 112 A CB 0.013 19.033 19.000 0.034 0.000 1.025 112 A HN 1.019 nan 8.150 nan 0.000 0.490 113 S N 1.246 116.956 115.700 0.017 0.000 2.439 113 S HA 0.417 4.896 4.470 0.015 0.000 0.282 113 S C -0.200 174.414 174.600 0.024 0.000 1.170 113 S CA -0.293 57.917 58.200 0.016 0.000 1.054 113 S CB 0.013 63.216 63.200 0.006 0.000 0.956 113 S HN 0.473 nan 8.310 nan 0.000 0.490 114 L N 5.249 126.490 121.223 0.030 0.000 2.326 114 L HA 0.513 4.862 4.340 0.015 0.000 0.278 114 L C 0.798 177.687 176.870 0.031 0.000 1.092 114 L CA -0.294 54.569 54.840 0.037 0.000 0.810 114 L CB 0.188 42.272 42.059 0.043 0.000 1.153 114 L HN 0.790 nan 8.230 nan 0.000 0.439 115 N N -0.035 118.685 118.700 0.034 0.000 3.526 115 N HA 0.135 4.884 4.740 0.015 0.000 0.328 115 N C 0.490 176.020 175.510 0.033 0.000 1.601 115 N CA -0.167 52.900 53.050 0.028 0.000 0.834 115 N CB 0.835 39.334 38.487 0.020 0.000 1.983 115 N HN 0.394 nan 8.380 nan 0.000 0.579 116 S N 0.443 116.160 115.700 0.028 0.000 2.370 116 S HA -0.146 4.333 4.470 0.015 0.000 0.226 116 S C 1.551 176.172 174.600 0.035 0.000 1.033 116 S CA 0.977 59.196 58.200 0.031 0.000 1.011 116 S CB -0.489 62.725 63.200 0.024 0.000 0.852 116 S HN 0.554 nan 8.310 nan 0.000 0.457 117 R N -0.004 120.514 120.500 0.030 0.000 2.280 117 R HA 0.359 4.708 4.340 0.015 0.000 0.195 117 R C -0.603 175.718 176.300 0.035 0.000 0.935 117 R CA 0.179 56.296 56.100 0.028 0.000 1.033 117 R CB 0.534 30.848 30.300 0.024 0.000 0.964 117 R HN 0.261 nan 8.270 nan 0.000 0.489 118 V N 1.290 121.230 119.914 0.043 0.000 2.340 118 V HA 0.565 4.695 4.120 0.015 0.000 0.277 118 V C -0.794 175.342 176.094 0.069 0.000 1.017 118 V CA -0.732 61.601 62.300 0.056 0.000 0.820 118 V CB 1.273 33.126 31.823 0.050 0.000 1.028 118 V HN 0.166 nan 8.190 nan 0.000 0.436 119 A N 3.469 126.346 122.820 0.095 0.000 2.435 119 A HA 0.899 5.228 4.320 0.015 0.000 0.304 119 A C 0.112 177.792 177.584 0.161 0.000 1.064 119 A CA -0.399 51.706 52.037 0.114 0.000 0.727 119 A CB 1.875 20.945 19.000 0.116 0.000 1.284 119 A HN 0.899 nan 8.150 nan 0.000 0.415 120 S N 0.714 116.490 115.700 0.127 0.000 2.614 120 S HA 0.589 5.068 4.470 0.015 0.000 0.265 120 S C -0.115 174.542 174.600 0.095 0.000 1.303 120 S CA -0.187 58.089 58.200 0.125 0.000 1.000 120 S CB 0.705 63.958 63.200 0.089 0.000 0.935 120 S HN 1.096 nan 8.310 nan 0.000 0.551 121 I N 1.328 121.916 120.570 0.031 0.000 2.441 121 I HA 0.402 4.581 4.170 0.015 0.000 0.295 121 I C -0.166 175.898 176.117 -0.088 0.000 0.994 121 I CA -0.232 60.984 61.300 -0.139 0.000 1.144 121 I CB 1.712 39.427 38.000 -0.475 0.000 1.314 121 I HN 0.805 nan 8.210 nan 0.000 0.445 122 S N 7.041 122.687 115.700 -0.090 0.000 2.549 122 S HA 0.322 4.801 4.470 0.015 0.000 0.286 122 S C 0.064 174.633 174.600 -0.052 0.000 1.314 122 S CA -0.418 57.750 58.200 -0.053 0.000 1.062 122 S CB 0.003 63.175 63.200 -0.046 0.000 0.865 122 S HN 0.468 nan 8.310 nan 0.000 0.498 123 L N 4.902 126.111 121.223 -0.023 0.000 2.452 123 L HA 0.281 4.630 4.340 0.015 0.000 0.267 123 L C -1.697 175.167 176.870 -0.009 0.000 1.188 123 L CA -1.701 53.136 54.840 -0.004 0.000 0.821 123 L CB -0.039 42.028 42.059 0.013 0.000 1.102 123 L HN 0.397 nan 8.230 nan 0.000 0.470 124 P HA 0.155 nan 4.420 nan 0.000 0.277 124 P C -0.729 176.569 177.300 -0.004 0.000 1.240 124 P CA -0.385 62.709 63.100 -0.010 0.000 0.798 124 P CB 1.068 32.763 31.700 -0.008 0.000 0.979 128 c N 1.795 120.365 118.600 -0.049 0.000 2.656 128 c HA 0.797 5.376 4.570 0.015 0.000 0.391 128 c C 1.339 175.366 174.090 -0.105 0.000 1.300 128 c CA 0.191 56.474 56.329 -0.077 0.000 2.302 128 c CB -0.109 42.358 42.510 -0.072 0.000 2.655 128 c HN 1.112 nan 8.230 nan 0.000 0.656 129 A N 2.485 125.205 122.820 -0.166 0.000 2.301 129 A HA 0.593 4.922 4.320 0.015 0.000 0.298 129 A C 0.457 177.930 177.584 -0.185 0.000 1.185 129 A CA -0.262 51.669 52.037 -0.177 0.000 0.830 129 A CB 0.291 19.157 19.000 -0.223 0.000 1.112 129 A HN 1.038 nan 8.150 nan 0.000 0.508 133 G N 0.129 108.894 108.800 -0.058 0.000 2.234 133 G HA2 -0.091 3.878 3.960 0.015 0.000 0.235 133 G HA3 -0.091 3.878 3.960 0.015 0.000 0.235 133 G C 0.522 175.389 174.900 -0.056 0.000 0.997 133 G CA 0.667 45.736 45.100 -0.052 0.000 0.623 133 G HN 1.850 nan 8.290 nan 0.000 0.514 134 T N 3.399 117.910 114.554 -0.071 0.000 2.902 134 T HA 0.425 4.784 4.350 0.015 0.000 0.301 134 T C 0.293 174.954 174.700 -0.065 0.000 1.012 134 T CA 0.163 62.221 62.100 -0.070 0.000 1.151 134 T CB 1.237 70.047 68.868 -0.095 0.000 0.946 134 T HN 0.313 nan 8.240 nan 0.000 0.542 135 Q N 1.735 121.510 119.800 -0.041 0.000 2.286 135 Q HA 0.355 4.704 4.340 0.015 0.000 0.257 135 Q C -0.387 175.599 176.000 -0.023 0.000 0.941 135 Q CA -0.109 55.680 55.803 -0.025 0.000 0.912 135 Q CB 1.040 29.781 28.738 0.004 0.000 1.192 135 Q HN 0.737 nan 8.270 nan 0.000 0.410 136 c N 1.923 120.511 118.600 -0.019 0.000 2.971 136 c HA 0.593 5.172 4.570 0.015 0.000 0.310 136 c C -0.470 173.627 174.090 0.012 0.000 1.285 136 c CA -0.889 55.430 56.329 -0.018 0.000 1.593 136 c CB 1.458 43.939 42.510 -0.048 0.000 2.076 136 c HN 0.741 nan 8.230 nan 0.000 0.472 137 L N 2.549 123.785 121.223 0.023 0.000 2.280 137 L HA 0.689 5.038 4.340 0.015 0.000 0.287 137 L C -0.766 176.116 176.870 0.020 0.000 1.023 137 L CA 0.012 54.880 54.840 0.046 0.000 0.819 137 L CB 0.227 42.339 42.059 0.088 0.000 1.212 137 L HN 0.556 nan 8.230 nan 0.000 0.420 138 I N 4.355 124.918 120.570 -0.012 0.000 2.433 138 I HA 0.611 4.790 4.170 0.015 0.000 0.292 138 I C -0.253 175.823 176.117 -0.068 0.000 1.001 138 I CA -0.332 60.947 61.300 -0.035 0.000 1.119 138 I CB 1.848 39.817 38.000 -0.052 0.000 1.289 138 I HN 0.703 nan 8.210 nan 0.000 0.438 139 S N 3.401 119.054 115.700 -0.078 0.000 2.588 139 S HA 1.014 5.493 4.470 0.015 0.000 0.275 139 S C -0.482 173.997 174.600 -0.202 0.000 1.130 139 S CA -0.773 57.310 58.200 -0.194 0.000 0.855 139 S CB 2.532 65.568 63.200 -0.273 0.000 1.116 139 S HN 1.106 nan 8.310 nan 0.000 0.472 140 G N -0.344 108.242 108.800 -0.357 0.000 2.313 140 G HA2 0.394 4.363 3.960 0.015 0.000 0.296 140 G HA3 0.394 4.363 3.960 0.015 0.000 0.296 140 G C -1.586 173.079 174.900 -0.390 0.000 1.356 140 G CA -0.817 44.108 45.100 -0.292 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.552 141 W N 1.330 122.605 121.300 -0.041 0.000 2.862 141 W HA 0.426 5.096 4.660 0.017 0.000 0.426 141 W C 0.943 177.500 176.519 0.063 0.000 0.950 141 W CA -0.193 57.088 57.345 -0.107 0.000 2.150 141 W CB 0.927 30.142 29.460 -0.409 0.000 1.161 141 W HN 0.811 nan 8.180 nan 0.000 0.696 142 G N 0.767 109.734 108.800 0.279 0.000 2.553 142 G HA2 -0.003 3.967 3.960 0.015 0.000 0.278 142 G HA3 -0.003 3.967 3.960 0.015 0.000 0.278 142 G C -0.146 174.838 174.900 0.140 0.000 1.349 142 G CA -0.651 44.646 45.100 0.329 0.000 1.037 142 G HN 0.127 nan 8.290 nan 0.000 0.508 143 N N -1.124 117.560 118.700 -0.028 0.000 2.412 143 N HA 0.044 4.793 4.740 0.015 0.000 0.254 143 N C 1.479 176.862 175.510 -0.211 0.000 1.232 143 N CA 0.522 53.303 53.050 -0.449 0.000 0.880 143 N CB 0.506 38.784 38.487 -0.348 0.000 1.076 143 N HN 0.467 nan 8.380 nan 0.000 0.458 144 T N -0.134 114.280 114.554 -0.233 0.000 3.086 144 T HA 0.168 4.527 4.350 0.015 0.000 0.250 144 T C 0.188 174.832 174.700 -0.093 0.000 1.074 144 T CA 0.190 62.219 62.100 -0.118 0.000 0.988 144 T CB 0.115 68.932 68.868 -0.086 0.000 0.988 144 T HN 0.359 nan 8.240 nan 0.000 0.530 145 K N 1.272 121.603 120.400 -0.115 0.000 2.324 145 K HA 0.434 4.763 4.320 0.015 0.000 0.253 145 K C 0.598 177.170 176.600 -0.046 0.000 0.932 145 K CA -0.380 55.865 56.287 -0.070 0.000 0.799 145 K CB 1.987 34.446 32.500 -0.070 0.000 1.154 145 K HN 0.115 nan 8.250 nan 0.000 0.425 146 S N -0.000 115.687 115.700 -0.021 0.000 2.489 146 S HA -0.053 4.426 4.470 0.015 0.000 0.228 146 S C 1.226 175.828 174.600 0.003 0.000 0.995 146 S CA 0.657 58.855 58.200 -0.003 0.000 0.934 146 S CB 0.126 63.329 63.200 0.005 0.000 0.771 146 S HN 0.419 nan 8.310 nan 0.000 0.522 147 S N 1.106 116.804 115.700 -0.003 0.000 2.783 147 S HA 0.471 4.950 4.470 0.015 0.000 0.205 147 S C 1.577 176.179 174.600 0.003 0.000 0.910 147 S CA 0.138 58.340 58.200 0.004 0.000 0.861 147 S CB -0.906 62.296 63.200 0.004 0.000 0.830 147 S HN 0.621 nan 8.310 nan 0.000 0.630 148 G N 0.892 109.689 108.800 -0.005 0.000 2.803 148 G HA2 0.433 4.402 3.960 0.015 0.000 0.177 148 G HA3 0.433 4.402 3.960 0.015 0.000 0.177 148 G C -0.820 174.070 174.900 -0.017 0.000 1.629 148 G CA 0.212 45.311 45.100 -0.002 0.000 1.077 148 G HN 0.404 nan 8.290 nan 0.000 0.556 149 T N -0.354 114.186 114.554 -0.023 0.000 3.355 149 T HA 0.524 4.883 4.350 0.015 0.000 0.324 149 T C -1.102 173.559 174.700 -0.065 0.000 0.932 149 T CA -0.221 61.850 62.100 -0.047 0.000 1.032 149 T CB 1.229 70.154 68.868 0.095 0.000 1.027 149 T HN 0.549 nan 8.240 nan 0.000 0.456 150 S N 2.768 118.328 115.700 -0.233 0.000 2.619 150 S HA 0.695 5.174 4.470 0.015 0.000 0.280 150 S C -1.720 172.672 174.600 -0.346 0.000 1.150 150 S CA -0.568 57.543 58.200 -0.148 0.000 0.978 150 S CB 0.660 63.818 63.200 -0.069 0.000 1.041 150 S HN 0.524 nan 8.310 nan 0.000 0.485 151 Y N 4.090 124.418 120.300 0.045 0.000 2.341 151 Y HA 0.385 4.942 4.550 0.012 0.000 0.337 151 Y C -1.347 174.587 175.900 0.056 0.000 1.014 151 Y CA -1.622 56.513 58.100 0.058 0.000 1.111 151 Y CB 0.822 39.321 38.460 0.066 0.000 1.194 151 Y HN 0.511 nan 8.280 nan 0.000 0.462 152 P HA -0.240 nan 4.420 nan 0.000 0.210 152 P C 0.295 177.664 177.300 0.114 0.000 1.151 152 P CA 1.881 65.055 63.100 0.122 0.000 0.949 152 P CB 0.338 32.117 31.700 0.131 0.000 0.786 153 D N -1.111 119.368 120.400 0.132 0.000 2.363 153 D HA 0.074 4.723 4.640 0.015 0.000 0.214 153 D C 0.459 176.934 176.300 0.292 0.000 1.093 153 D CA 0.109 54.217 54.000 0.181 0.000 0.837 153 D CB 0.327 41.178 40.800 0.086 0.000 0.948 153 D HN 0.133 nan 8.370 nan 0.000 0.507 154 V N -0.559 119.493 119.914 0.229 0.000 3.083 154 V HA 0.253 4.382 4.120 0.015 0.000 0.306 154 V C 0.351 176.522 176.094 0.128 0.000 1.077 154 V CA -1.133 61.316 62.300 0.249 0.000 1.073 154 V CB 1.238 33.131 31.823 0.117 0.000 1.081 154 V HN -0.118 nan 8.190 nan 0.000 0.474 155 L N 3.272 124.455 121.223 -0.067 0.000 2.462 155 L HA 0.351 4.701 4.340 0.015 0.000 0.272 155 L C 0.286 176.893 176.870 -0.437 0.000 1.166 155 L CA 0.627 55.044 54.840 -0.706 0.000 0.880 155 L CB -0.217 41.395 42.059 -0.745 0.000 1.142 155 L HN 0.731 nan 8.230 nan 0.000 0.473 156 K N 4.242 124.365 120.400 -0.462 0.000 2.118 156 K HA 0.505 4.834 4.320 0.015 0.000 0.254 156 K C -0.986 175.350 176.600 -0.440 0.000 0.961 156 K CA -0.460 55.607 56.287 -0.367 0.000 0.876 156 K CB 1.649 34.005 32.500 -0.241 0.000 1.077 156 K HN 0.588 nan 8.250 nan 0.000 0.440 157 c N 1.757 119.992 118.600 -0.609 0.000 2.707 157 c HA 0.676 5.255 4.570 0.015 0.000 0.313 157 c C -0.868 172.886 174.090 -0.561 0.000 1.209 157 c CA -0.817 55.123 56.329 -0.648 0.000 1.635 157 c CB 1.185 43.166 42.510 -0.883 0.000 2.206 157 c HN 0.764 nan 8.230 nan 0.000 0.485 158 L N 2.640 123.741 121.223 -0.203 0.000 2.470 158 L HA 0.501 4.850 4.340 0.015 0.000 0.268 158 L C -0.859 176.085 176.870 0.122 0.000 0.964 158 L CA -0.139 54.712 54.840 0.020 0.000 0.839 158 L CB 1.097 43.182 42.059 0.044 0.000 1.276 158 L HN 0.608 nan 8.230 nan 0.000 0.403 159 K N 4.100 124.639 120.400 0.232 0.000 2.258 159 K HA 0.820 5.149 4.320 0.015 0.000 0.284 159 K C -0.859 175.883 176.600 0.237 0.000 1.051 159 K CA -0.198 56.206 56.287 0.196 0.000 0.923 159 K CB 1.345 33.960 32.500 0.192 0.000 1.046 159 K HN 0.697 nan 8.250 nan 0.000 0.474 160 A N 4.686 127.578 122.820 0.119 0.000 2.517 160 A HA 0.551 4.880 4.320 0.015 0.000 0.297 160 A C -2.850 174.665 177.584 -0.115 0.000 1.050 160 A CA -1.477 50.557 52.037 -0.005 0.000 0.694 160 A CB 1.455 20.467 19.000 0.021 0.000 1.277 160 A HN 0.402 nan 8.150 nan 0.000 0.400 161 P HA 0.539 nan 4.420 nan 0.000 0.282 161 P C -0.477 176.756 177.300 -0.112 0.000 1.259 161 P CA -0.462 62.547 63.100 -0.150 0.000 0.826 161 P CB 0.721 32.327 31.700 -0.157 0.000 1.064 162 I N 1.652 122.182 120.570 -0.066 0.000 2.618 162 I HA 0.028 4.207 4.170 0.015 0.000 0.284 162 I C 0.784 176.897 176.117 -0.007 0.000 1.146 162 I CA 0.078 61.376 61.300 -0.004 0.000 1.425 162 I CB -0.156 37.763 38.000 -0.134 0.000 1.383 162 I HN 0.069 nan 8.210 nan 0.000 0.562 163 L N 5.617 126.873 121.223 0.054 0.000 2.379 163 L HA 0.301 4.650 4.340 0.015 0.000 0.269 163 L C 0.759 177.658 176.870 0.048 0.000 1.084 163 L CA -0.690 54.167 54.840 0.029 0.000 0.802 163 L CB 1.202 43.282 42.059 0.036 0.000 1.175 163 L HN 0.693 nan 8.230 nan 0.000 0.448 164 S N -0.719 114.996 115.700 0.025 0.000 2.563 164 S HA -0.082 4.397 4.470 0.015 0.000 0.284 164 S C 0.542 175.175 174.600 0.054 0.000 1.331 164 S CA -0.370 57.847 58.200 0.028 0.000 1.047 164 S CB 0.730 63.939 63.200 0.016 0.000 0.859 164 S HN 0.726 nan 8.310 nan 0.000 0.514 165 D N 1.434 121.870 120.400 0.060 0.000 2.264 165 D HA -0.080 4.569 4.640 0.015 0.000 0.208 165 D C 1.991 178.329 176.300 0.064 0.000 0.966 165 D CA 1.366 55.413 54.000 0.079 0.000 0.864 165 D CB -0.075 40.772 40.800 0.078 0.000 0.933 165 D HN 0.612 nan 8.370 nan 0.000 0.499 166 S N -1.137 114.589 115.700 0.044 0.000 2.356 166 S HA -0.146 4.333 4.470 0.015 0.000 0.223 166 S C 2.074 176.695 174.600 0.034 0.000 1.032 166 S CA 1.644 59.865 58.200 0.036 0.000 1.005 166 S CB -0.306 62.908 63.200 0.024 0.000 0.867 166 S HN 0.139 nan 8.310 nan 0.000 0.449 167 S N 0.179 115.897 115.700 0.030 0.000 2.382 167 S HA -0.128 4.351 4.470 0.015 0.000 0.228 167 S C 2.112 176.730 174.600 0.029 0.000 1.027 167 S CA 1.087 59.299 58.200 0.020 0.000 0.991 167 S CB -0.913 62.295 63.200 0.014 0.000 0.823 167 S HN 0.759 nan 8.310 nan 0.000 0.469 168 c N 1.947 120.584 118.600 0.062 0.000 2.432 168 c HA -0.046 4.534 4.570 0.015 0.000 0.277 168 c C 2.511 176.679 174.090 0.130 0.000 1.249 168 c CA 0.986 57.376 56.329 0.102 0.000 1.725 168 c CB -1.026 41.556 42.510 0.120 0.000 2.028 168 c HN 0.537 nan 8.230 nan 0.000 0.477 169 K N 0.068 120.532 120.400 0.107 0.000 2.148 169 K HA -0.104 4.225 4.320 0.015 0.000 0.204 169 K C 2.359 179.006 176.600 0.078 0.000 1.050 169 K CA 1.387 57.742 56.287 0.113 0.000 0.942 169 K CB -0.277 32.275 32.500 0.087 0.000 0.724 169 K HN 0.480 nan 8.250 nan 0.000 0.446 170 S N 0.533 116.256 115.700 0.038 0.000 2.383 170 S HA -0.092 4.387 4.470 0.015 0.000 0.227 170 S C 1.983 176.557 174.600 -0.044 0.000 1.026 170 S CA 1.103 59.306 58.200 0.004 0.000 0.981 170 S CB -0.083 63.114 63.200 -0.004 0.000 0.818 170 S HN 0.376 nan 8.310 nan 0.000 0.472 171 A N -0.425 122.339 122.820 -0.093 0.000 1.929 171 A HA 0.148 4.477 4.320 0.015 0.000 0.216 171 A C 0.493 177.807 177.584 -0.449 0.000 1.176 171 A CA 0.839 52.689 52.037 -0.312 0.000 0.628 171 A CB -0.364 18.393 19.000 -0.405 0.000 0.816 171 A HN 0.657 nan 8.150 nan 0.000 0.444 172 Y N -0.425 119.908 120.300 0.054 0.000 2.658 172 Y HA 0.326 4.885 4.550 0.016 0.000 0.362 172 Y C -2.689 173.275 175.900 0.106 0.000 1.017 172 Y CA -2.647 55.521 58.100 0.114 0.000 1.134 172 Y CB 0.644 39.223 38.460 0.198 0.000 1.144 172 Y HN 0.114 nan 8.280 nan 0.000 0.655 173 P HA 0.038 nan 4.420 nan 0.000 0.261 173 P C 1.035 178.408 177.300 0.121 0.000 1.183 173 P CA 1.581 64.749 63.100 0.113 0.000 0.761 173 P CB 0.741 32.481 31.700 0.067 0.000 0.785 174 G N 2.970 111.832 108.800 0.102 0.000 2.212 174 G HA2 -0.286 3.683 3.960 0.015 0.000 0.266 174 G HA3 -0.286 3.683 3.960 0.015 0.000 0.266 174 G C 0.921 175.873 174.900 0.086 0.000 0.978 174 G CA -0.038 45.109 45.100 0.078 0.000 0.632 174 G HN 0.532 nan 8.290 nan 0.000 0.537 175 Q N -0.446 119.445 119.800 0.152 0.000 2.352 175 Q HA 0.308 4.658 4.340 0.015 0.000 0.212 175 Q C 1.044 177.166 176.000 0.205 0.000 0.888 175 Q CA 0.370 56.262 55.803 0.149 0.000 0.934 175 Q CB 0.901 29.784 28.738 0.241 0.000 1.093 175 Q HN 0.587 nan 8.270 nan 0.000 0.523 176 I N 2.515 123.207 120.570 0.204 0.000 2.336 176 I HA 0.183 4.363 4.170 0.015 0.000 0.292 176 I C 0.826 177.021 176.117 0.130 0.000 0.991 176 I CA -0.138 61.279 61.300 0.196 0.000 1.227 176 I CB 1.153 39.264 38.000 0.184 0.000 1.366 176 I HN -0.068 nan 8.210 nan 0.000 0.466 177 T N 1.183 115.813 114.554 0.126 0.000 2.923 177 T HA 0.251 4.610 4.350 0.015 0.000 0.281 177 T C 1.174 175.929 174.700 0.093 0.000 0.995 177 T CA -0.248 61.906 62.100 0.089 0.000 0.985 177 T CB 1.431 70.344 68.868 0.075 0.000 1.114 177 T HN 0.589 nan 8.240 nan 0.000 0.548 178 S N 0.375 116.114 115.700 0.066 0.000 2.547 178 S HA -0.058 4.421 4.470 0.015 0.000 0.235 178 S C 0.960 175.602 174.600 0.071 0.000 0.980 178 S CA 0.242 58.476 58.200 0.057 0.000 0.941 178 S CB -0.656 62.557 63.200 0.022 0.000 0.763 178 S HN 0.714 nan 8.310 nan 0.000 0.532 179 N N 0.844 119.604 118.700 0.100 0.000 2.235 179 N HA 0.360 5.109 4.740 0.015 0.000 0.209 179 N C -0.407 175.234 175.510 0.218 0.000 1.122 179 N CA 0.243 53.385 53.050 0.154 0.000 0.845 179 N CB 0.281 38.881 38.487 0.188 0.000 1.004 179 N HN 0.533 nan 8.380 nan 0.000 0.499 180 M N 0.337 120.053 119.600 0.194 0.000 2.518 180 M HA 0.467 4.957 4.480 0.015 0.000 0.300 180 M C -1.186 175.256 176.300 0.237 0.000 1.175 180 M CA -1.035 54.361 55.300 0.160 0.000 0.890 180 M CB 2.515 35.192 32.600 0.128 0.000 1.710 180 M HN -0.055 nan 8.290 nan 0.000 0.453 181 F N -0.874 119.132 119.950 0.094 0.000 2.613 181 F HA 0.861 5.375 4.527 -0.022 0.000 0.314 181 F C -1.345 174.512 175.800 0.095 0.000 1.075 181 F CA -1.141 56.908 58.000 0.081 0.000 0.945 181 F CB 0.916 39.961 39.000 0.074 0.000 1.310 181 F HN 0.481 nan 8.300 nan 0.000 0.467 182 c N 2.124 120.852 118.600 0.213 0.000 2.366 182 c HA 0.916 5.495 4.570 0.015 0.000 0.345 182 c C 0.049 174.322 174.090 0.306 0.000 1.209 182 c CA -0.152 56.257 56.329 0.132 0.000 2.050 182 c CB 0.567 43.134 42.510 0.095 0.000 2.359 182 c HN 1.026 nan 8.230 nan 0.000 0.527 183 A N 2.447 125.451 122.820 0.305 0.000 2.446 183 A HA 0.656 4.985 4.320 0.015 0.000 0.282 183 A C -1.484 176.171 177.584 0.119 0.000 1.102 183 A CA -0.351 51.802 52.037 0.194 0.000 0.737 183 A CB 0.324 19.401 19.000 0.130 0.000 1.212 183 A HN 0.789 nan 8.150 nan 0.000 0.434 184 Y N 2.651 122.982 120.300 0.052 0.000 2.341 184 Y HA 0.324 4.883 4.550 0.015 0.000 0.340 184 Y C 1.270 177.182 175.900 0.020 0.000 0.997 184 Y CA -0.464 57.656 58.100 0.033 0.000 1.149 184 Y CB 1.294 39.772 38.460 0.029 0.000 1.171 184 Y HN 0.643 nan 8.280 nan 0.000 0.494 185 L N 1.806 123.101 121.223 0.120 0.000 2.362 185 L HA -0.136 4.213 4.340 0.015 0.000 0.219 185 L C 1.239 178.148 176.870 0.064 0.000 1.134 185 L CA 1.005 55.881 54.840 0.060 0.000 0.807 185 L CB -0.158 41.915 42.059 0.023 0.000 0.927 185 L HN 0.696 nan 8.230 nan 0.000 0.447 186 E N 0.479 120.738 120.200 0.098 0.000 2.338 186 E HA 0.077 4.436 4.350 0.015 0.000 0.197 186 E C 0.922 177.551 176.600 0.048 0.000 1.007 186 E CA 0.590 57.026 56.400 0.061 0.000 0.849 186 E CB -0.147 29.587 29.700 0.056 0.000 0.774 186 E HN 0.387 nan 8.360 nan 0.000 0.506 187 G N 1.737 110.582 108.800 0.073 0.000 3.402 187 G HA2 -0.235 3.734 3.960 0.015 0.000 0.686 187 G HA3 -0.235 3.734 3.960 0.015 0.000 0.686 187 G C -0.966 173.956 174.900 0.037 0.000 0.983 187 G CA -0.455 44.678 45.100 0.056 0.000 0.821 187 G HN 0.133 nan 8.290 nan 0.000 0.500 188 K N 0.689 121.100 120.400 0.019 0.000 6.729 188 K HA -0.059 4.270 4.320 0.015 0.000 0.698 188 K C -0.362 176.336 176.600 0.163 0.000 2.405 188 K CA 1.551 57.870 56.287 0.053 0.000 1.737 188 K CB -0.146 32.322 32.500 -0.054 0.000 1.870 188 K HN 1.076 nan 8.250 nan 0.000 0.294 189 D N -0.139 120.336 120.400 0.125 0.000 2.725 189 D HA 0.249 4.898 4.640 0.015 0.000 0.292 189 D C -0.878 175.490 176.300 0.112 0.000 1.288 189 D CA 0.152 54.235 54.000 0.139 0.000 0.784 189 D CB 1.229 42.092 40.800 0.105 0.000 1.308 189 D HN 0.367 nan 8.370 nan 0.000 0.429 190 S N -0.456 115.329 115.700 0.142 0.000 2.655 190 S HA 0.721 5.200 4.470 0.015 0.000 0.265 190 S C 0.159 174.804 174.600 0.074 0.000 1.240 190 S CA -0.438 57.833 58.200 0.117 0.000 0.986 190 S CB 1.336 64.647 63.200 0.186 0.000 0.985 190 S HN 0.702 nan 8.310 nan 0.000 0.562 191 c N -0.545 118.104 118.600 0.081 0.000 3.293 191 c HA 0.522 5.101 4.570 0.015 0.000 0.362 191 c C -1.374 172.792 174.090 0.127 0.000 1.539 191 c CA -0.518 55.857 56.329 0.077 0.000 1.201 191 c CB 0.937 43.472 42.510 0.042 0.000 1.770 191 c HN 0.991 nan 8.230 nan 0.000 0.440 192 Q N 0.642 120.530 119.800 0.146 0.000 2.286 192 Q HA 0.430 4.779 4.340 0.015 0.000 0.290 192 Q C 0.922 177.109 176.000 0.312 0.000 1.049 192 Q CA 2.088 58.018 55.803 0.212 0.000 0.923 192 Q CB 0.323 29.188 28.738 0.213 0.000 1.183 192 Q HN 1.489 nan 8.270 nan 0.000 0.383 193 G N 2.620 111.608 108.800 0.313 0.000 2.201 193 G HA2 -0.202 3.768 3.960 0.015 0.000 0.212 193 G HA3 -0.202 3.768 3.960 0.015 0.000 0.212 193 G C 0.399 175.539 174.900 0.400 0.000 0.994 193 G CA 0.111 45.451 45.100 0.400 0.000 0.644 193 G HN 0.617 nan 8.290 nan 0.000 0.508 194 D N 0.753 121.318 120.400 0.276 0.000 2.367 194 D HA 0.235 4.885 4.640 0.015 0.000 0.207 194 D C 1.344 177.759 176.300 0.191 0.000 1.034 194 D CA 0.534 54.668 54.000 0.222 0.000 0.861 194 D CB 0.282 41.180 40.800 0.163 0.000 0.943 194 D HN 0.311 nan 8.370 nan 0.000 0.515 195 S N -0.547 115.270 115.700 0.195 0.000 2.558 195 S HA 0.281 4.760 4.470 0.015 0.000 0.291 195 S C 1.567 176.212 174.600 0.076 0.000 1.306 195 S CA 0.978 59.291 58.200 0.189 0.000 1.056 195 S CB 0.858 64.248 63.200 0.316 0.000 0.836 195 S HN 0.482 nan 8.310 nan 0.000 0.504 196 G N 2.069 110.900 108.800 0.052 0.000 2.267 196 G HA2 -0.217 3.752 3.960 0.015 0.000 0.257 196 G HA3 -0.217 3.752 3.960 0.015 0.000 0.257 196 G C 0.474 175.416 174.900 0.069 0.000 0.998 196 G CA 0.127 45.231 45.100 0.005 0.000 0.620 196 G HN 1.143 nan 8.290 nan 0.000 0.529 197 G N 0.998 109.863 108.800 0.108 0.000 2.634 197 G HA2 0.564 4.534 3.960 0.015 0.000 0.255 197 G HA3 0.564 4.534 3.960 0.015 0.000 0.255 197 G C -1.815 173.167 174.900 0.136 0.000 1.205 197 G CA -0.186 44.988 45.100 0.123 0.000 0.884 197 G HN 0.355 nan 8.290 nan 0.000 0.549 198 P HA 0.252 nan 4.420 nan 0.000 0.275 198 P C -0.680 176.675 177.300 0.092 0.000 1.227 198 P CA -0.287 62.909 63.100 0.161 0.000 0.781 198 P CB 1.613 33.510 31.700 0.329 0.000 0.906 199 V N 4.079 124.024 119.914 0.052 0.000 2.349 199 V HA 0.218 4.347 4.120 0.015 0.000 0.284 199 V C 0.169 176.269 176.094 0.009 0.000 1.014 199 V CA -0.609 61.679 62.300 -0.021 0.000 0.826 199 V CB 1.780 33.539 31.823 -0.106 0.000 1.009 199 V HN 0.263 nan 8.190 nan 0.000 0.431 200 V N 4.268 124.179 119.914 -0.004 0.000 2.448 200 V HA 0.472 4.601 4.120 0.015 0.000 0.295 200 V C -0.308 175.762 176.094 -0.039 0.000 1.025 200 V CA -0.348 61.923 62.300 -0.047 0.000 0.859 200 V CB 1.745 33.506 31.823 -0.103 0.000 0.988 200 V HN 0.970 nan 8.190 nan 0.000 0.431 201 c N 2.812 121.376 118.600 -0.060 0.000 2.381 201 c HA 0.547 5.126 4.570 0.015 0.000 0.328 201 c C 0.858 174.914 174.090 -0.057 0.000 1.190 201 c CA -0.837 55.457 56.329 -0.059 0.000 1.369 201 c CB 0.230 42.686 42.510 -0.089 0.000 2.029 201 c HN 1.011 nan 8.230 nan 0.000 0.448 202 S N 1.450 117.126 115.700 -0.040 0.000 3.682 202 S HA -0.096 4.383 4.470 0.015 0.000 0.354 202 S C 1.196 175.772 174.600 -0.040 0.000 1.034 202 S CA 1.647 59.826 58.200 -0.034 0.000 1.084 202 S CB -1.461 61.716 63.200 -0.038 0.000 0.903 202 S HN 2.449 nan 8.310 nan 0.000 0.470 203 G N -0.709 108.063 108.800 -0.047 0.000 2.159 203 G HA2 -0.305 3.664 3.960 0.015 0.000 0.256 203 G HA3 -0.305 3.664 3.960 0.015 0.000 0.256 203 G C -0.057 174.785 174.900 -0.097 0.000 0.977 203 G CA 0.780 45.842 45.100 -0.063 0.000 0.652 203 G HN 0.619 nan 8.290 nan 0.000 0.531 210 Q N 1.871 121.686 119.800 0.025 0.000 2.376 210 Q HA 0.485 4.834 4.340 0.015 0.000 0.206 210 Q C 0.659 176.808 176.000 0.250 0.000 0.921 210 Q CA 0.881 56.713 55.803 0.048 0.000 0.911 210 Q CB 1.510 30.190 28.738 -0.095 0.000 1.032 210 Q HN 0.738 nan 8.270 nan 0.000 0.510 211 G N 0.062 109.035 108.800 0.289 0.000 2.672 211 G HA2 0.662 4.631 3.960 0.015 0.000 0.292 211 G HA3 0.662 4.631 3.960 0.015 0.000 0.292 211 G C -1.324 173.699 174.900 0.206 0.000 1.375 211 G CA -0.596 44.731 45.100 0.379 0.000 0.890 211 G HN 0.018 nan 8.290 nan 0.000 0.476 212 I N 1.005 121.696 120.570 0.202 0.000 2.436 212 I HA 0.249 4.428 4.170 0.015 0.000 0.289 212 I C 0.128 176.404 176.117 0.265 0.000 1.010 212 I CA -1.054 60.355 61.300 0.181 0.000 1.098 212 I CB 2.194 40.265 38.000 0.119 0.000 1.266 212 I HN 0.140 nan 8.210 nan 0.000 0.434 213 V N 5.073 125.172 119.914 0.309 0.000 2.644 213 V HA -0.041 4.088 4.120 0.015 0.000 0.305 213 V C 0.793 176.980 176.094 0.157 0.000 1.053 213 V CA 0.833 63.310 62.300 0.295 0.000 1.186 213 V CB 0.795 32.775 31.823 0.263 0.000 0.895 213 V HN 0.999 nan 8.190 nan 0.000 0.490 214 S N 4.347 120.039 115.700 -0.013 0.000 3.829 214 S HA 0.382 4.862 4.470 0.015 0.000 0.201 214 S C -0.325 174.335 174.600 0.100 0.000 1.005 214 S CA 0.084 58.369 58.200 0.142 0.000 0.935 214 S CB 0.651 63.913 63.200 0.103 0.000 1.181 214 S HN 0.904 nan 8.310 nan 0.000 0.622 215 W N 0.514 121.639 121.300 -0.291 0.000 2.988 215 W HA 0.671 5.340 4.660 0.014 0.000 0.355 215 W C -0.530 175.796 176.519 -0.321 0.000 1.233 215 W CA -0.490 56.683 57.345 -0.287 0.000 1.176 215 W CB 0.402 29.688 29.460 -0.290 0.000 1.477 215 W HN 0.694 nan 8.180 nan 0.000 0.582 216 G N 0.224 109.041 108.800 0.029 0.000 2.506 216 G HA2 0.420 4.389 3.960 0.015 0.000 0.292 216 G HA3 0.420 4.389 3.960 0.015 0.000 0.292 216 G C -1.977 173.053 174.900 0.217 0.000 1.425 216 G CA -0.468 44.573 45.100 -0.099 0.000 0.788 216 G HN 0.615 nan 8.290 nan 0.000 0.490 220 c N 1.021 119.652 118.600 0.053 0.000 3.359 220 c HA 0.799 5.378 4.570 0.015 0.000 0.194 220 c C -0.437 173.677 174.090 0.040 0.000 1.659 220 c CA -0.616 55.739 56.329 0.044 0.000 1.338 220 c CB -0.943 41.587 42.510 0.034 0.000 2.109 220 c HN 0.605 nan 8.230 nan 0.000 0.518 221 Q N 0.240 120.065 119.800 0.040 0.000 2.920 221 Q HA 0.124 4.473 4.340 0.015 0.000 0.255 221 Q C -1.104 174.907 176.000 0.019 0.000 0.976 221 Q CA -0.409 55.410 55.803 0.028 0.000 0.862 221 Q CB 0.791 29.547 28.738 0.030 0.000 1.952 221 Q HN 0.565 nan 8.270 nan 0.000 0.489 222 K N 1.831 122.236 120.400 0.009 0.000 2.484 222 K HA 0.015 4.344 4.320 0.015 0.000 0.280 222 K C 0.056 176.640 176.600 -0.026 0.000 1.013 222 K CA 0.529 56.816 56.287 0.001 0.000 1.029 222 K CB 0.189 32.689 32.500 -0.001 0.000 0.902 222 K HN 0.584 nan 8.250 nan 0.000 0.481 223 N N 2.250 120.929 118.700 -0.035 0.000 2.778 223 N HA -0.165 4.584 4.740 0.015 0.000 0.249 223 N C -1.215 174.184 175.510 -0.186 0.000 1.069 223 N CA 1.159 54.155 53.050 -0.090 0.000 0.831 223 N CB -0.497 37.937 38.487 -0.089 0.000 1.142 223 N HN 0.617 nan 8.380 nan 0.000 0.573 224 K N 0.062 120.389 120.400 -0.123 0.000 2.800 224 K HA 0.287 4.616 4.320 0.015 0.000 0.185 224 K C -2.410 174.209 176.600 0.033 0.000 1.082 224 K CA -1.101 55.107 56.287 -0.132 0.000 0.978 224 K CB 2.153 34.647 32.500 -0.009 0.000 1.364 224 K HN 0.159 nan 8.250 nan 0.000 0.592 225 P HA 0.063 nan 4.420 nan 0.000 0.275 225 P C 0.405 177.725 177.300 0.032 0.000 1.266 225 P CA -0.145 62.996 63.100 0.068 0.000 0.793 225 P CB 0.743 32.478 31.700 0.058 0.000 1.074 226 G N -0.481 108.294 108.800 -0.042 0.000 2.483 226 G HA2 0.419 4.388 3.960 0.015 0.000 0.248 226 G HA3 0.419 4.388 3.960 0.015 0.000 0.248 226 G C -0.550 173.943 174.900 -0.679 0.000 1.248 226 G CA -0.362 44.509 45.100 -0.381 0.000 0.838 226 G HN 0.328 nan 8.290 nan 0.000 0.566 227 V N 1.840 121.053 119.914 -1.169 0.000 2.513 227 V HA 0.499 4.629 4.120 0.015 0.000 0.299 227 V C -0.924 174.414 176.094 -1.260 0.000 1.035 227 V CA -0.661 60.930 62.300 -1.181 0.000 0.889 227 V CB 1.005 31.783 31.823 -1.741 0.000 0.988 227 V HN 0.640 nan 8.190 nan 0.000 0.440 228 Y N 0.511 120.408 120.300 -0.671 0.000 2.499 228 Y HA 0.503 5.067 4.550 0.023 0.000 0.347 228 Y C 0.732 176.355 175.900 -0.462 0.000 0.987 228 Y CA -0.894 56.825 58.100 -0.635 0.000 1.044 228 Y CB 1.902 39.748 38.460 -1.023 0.000 1.245 228 Y HN 0.550 nan 8.280 nan 0.000 0.461 229 T N 2.282 116.832 114.554 -0.007 0.000 2.870 229 T HA 0.077 4.436 4.350 0.015 0.000 0.300 229 T C 0.067 174.937 174.700 0.283 0.000 0.989 229 T CA -0.517 61.658 62.100 0.126 0.000 1.139 229 T CB 0.220 69.149 68.868 0.101 0.000 0.920 229 T HN 0.381 nan 8.240 nan 0.000 0.537 230 K N 3.746 124.388 120.400 0.403 0.000 2.142 230 K HA 0.208 4.537 4.320 0.015 0.000 0.250 230 K C 1.047 177.900 176.600 0.422 0.000 1.148 230 K CA -0.303 56.284 56.287 0.500 0.000 1.040 230 K CB -0.226 32.514 32.500 0.399 0.000 1.569 230 K HN 0.403 nan 8.250 nan 0.000 0.361 231 V N 2.425 122.572 119.914 0.387 0.000 2.546 231 V HA -0.357 3.772 4.120 0.015 0.000 0.254 231 V C 2.292 178.556 176.094 0.283 0.000 1.076 231 V CA 1.849 64.365 62.300 0.360 0.000 1.087 231 V CB -1.154 30.808 31.823 0.232 0.000 0.674 231 V HN 0.945 nan 8.190 nan 0.000 0.470 232 c N -0.124 118.574 118.600 0.163 0.000 2.432 232 c HA -0.077 4.502 4.570 0.015 0.000 0.282 232 c C 2.104 176.204 174.090 0.016 0.000 1.388 232 c CA 0.783 57.154 56.329 0.070 0.000 1.777 232 c CB -2.080 40.439 42.510 0.015 0.000 1.882 232 c HN 0.647 nan 8.230 nan 0.000 0.520 233 N N -0.836 117.826 118.700 -0.063 0.000 2.550 233 N HA 0.003 4.752 4.740 0.015 0.000 0.186 233 N C 0.494 175.730 175.510 -0.457 0.000 1.110 233 N CA 0.987 53.840 53.050 -0.329 0.000 0.912 233 N CB -0.087 38.058 38.487 -0.570 0.000 0.968 233 N HN 0.690 nan 8.380 nan 0.000 0.448 234 Y N -1.088 119.280 120.300 0.114 0.000 2.453 234 Y HA 0.188 4.743 4.550 0.009 0.000 0.247 234 Y C 1.845 177.889 175.900 0.240 0.000 1.124 234 Y CA -0.291 57.933 58.100 0.206 0.000 1.243 234 Y CB 0.201 38.795 38.460 0.223 0.000 1.213 234 Y HN -0.172 nan 8.280 nan 0.000 0.523 235 V N -0.400 119.658 119.914 0.240 0.000 2.370 235 V HA -0.358 3.771 4.120 0.015 0.000 0.252 235 V C 2.452 178.620 176.094 0.124 0.000 1.068 235 V CA 2.464 64.855 62.300 0.152 0.000 1.061 235 V CB -0.740 31.131 31.823 0.079 0.000 0.656 235 V HN 0.490 nan 8.190 nan 0.000 0.455 236 S N -1.613 114.172 115.700 0.142 0.000 2.395 236 S HA -0.211 4.268 4.470 0.015 0.000 0.225 236 S C 1.618 176.310 174.600 0.153 0.000 1.027 236 S CA 1.353 59.618 58.200 0.109 0.000 0.965 236 S CB -0.412 62.843 63.200 0.092 0.000 0.812 236 S HN 0.737 nan 8.310 nan 0.000 0.482 237 W N 2.094 123.440 121.300 0.078 0.000 2.354 237 W HA -0.013 4.646 4.660 -0.003 0.000 0.315 237 W C 1.686 178.213 176.519 0.014 0.000 1.206 237 W CA 1.547 58.939 57.345 0.078 0.000 1.290 237 W CB -0.674 28.913 29.460 0.211 0.000 1.152 237 W HN 0.285 nan 8.180 nan 0.000 0.489 238 I N 1.048 121.614 120.570 -0.006 0.000 2.113 238 I HA -0.438 3.742 4.170 0.015 0.000 0.242 238 I C 2.628 178.500 176.117 -0.408 0.000 1.064 238 I CA 2.042 63.145 61.300 -0.328 0.000 1.320 238 I CB -0.821 37.149 38.000 -0.050 0.000 1.028 238 I HN -0.004 nan 8.210 nan 0.000 0.406 239 K N 0.205 120.476 120.400 -0.215 0.000 2.020 239 K HA -0.297 4.032 4.320 0.015 0.000 0.212 239 K C 2.240 178.693 176.600 -0.246 0.000 1.050 239 K CA 2.058 58.224 56.287 -0.203 0.000 0.929 239 K CB -0.240 32.202 32.500 -0.097 0.000 0.714 239 K HN 0.286 nan 8.250 nan 0.000 0.443 240 Q N -0.109 119.565 119.800 -0.209 0.000 2.167 240 Q HA -0.107 4.242 4.340 0.015 0.000 0.202 240 Q C 1.619 177.445 176.000 -0.291 0.000 0.970 240 Q CA 1.691 57.381 55.803 -0.189 0.000 0.855 240 Q CB 0.203 28.881 28.738 -0.101 0.000 0.911 240 Q HN 0.252 nan 8.270 nan 0.000 0.438 241 T N 0.262 114.517 114.554 -0.499 0.000 2.857 241 T HA -0.020 4.339 4.350 0.015 0.000 0.266 241 T C 1.645 175.984 174.700 -0.601 0.000 1.048 241 T CA 0.962 62.708 62.100 -0.590 0.000 1.139 241 T CB -0.048 68.226 68.868 -0.991 0.000 0.874 241 T HN 0.253 nan 8.240 nan 0.000 0.455 242 I N 1.454 121.546 120.570 -0.796 0.000 2.252 242 I HA -0.122 4.057 4.170 0.015 0.000 0.245 242 I C 2.878 178.790 176.117 -0.340 0.000 1.102 242 I CA 0.923 61.666 61.300 -0.928 0.000 1.385 242 I CB -0.408 36.969 38.000 -1.039 0.000 1.064 242 I HN 0.177 nan 8.210 nan 0.000 0.414 243 A N -0.338 122.329 122.820 -0.254 0.000 2.019 243 A HA -0.149 4.181 4.320 0.015 0.000 0.219 243 A C 2.314 179.863 177.584 -0.059 0.000 1.164 243 A CA 2.007 53.973 52.037 -0.118 0.000 0.644 243 A CB -0.360 18.576 19.000 -0.106 0.000 0.805 243 A HN 0.403 nan 8.150 nan 0.000 0.449 244 S N -0.668 114.987 115.700 -0.074 0.000 2.523 244 S HA 0.171 4.650 4.470 0.015 0.000 0.217 244 S C 0.552 175.175 174.600 0.037 0.000 0.996 244 S CA -0.526 57.661 58.200 -0.022 0.000 0.921 244 S CB 0.061 63.236 63.200 -0.042 0.000 0.829 244 S HN 0.605 nan 8.310 nan 0.000 0.495 245 N N 0.000 118.761 118.700 0.101 0.000 1.763 245 N HA 0.000 4.749 4.740 0.015 0.000 0.220 245 N CA 0.000 53.195 53.050 0.242 0.000 0.885 245 N CB 0.000 38.706 38.487 0.365 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667