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 1ejm_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 XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGX XXGXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXA 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 0.000 176.102 176.117 -0.025 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 17 V N 4.010 123.922 119.914 -0.003 0.000 2.483 17 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 17 V C 1.135 177.232 176.094 0.005 0.000 1.035 17 V CA 0.473 62.769 62.300 -0.006 0.000 0.896 17 V CB 1.431 33.255 31.823 0.002 0.000 0.986 17 V HN 1.136 nan 8.190 nan 0.000 0.447 18 G N 3.450 112.249 108.800 -0.002 0.000 2.160 18 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.251 18 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.251 18 G C 0.496 175.412 174.900 0.027 0.000 1.008 18 G CA 0.332 45.433 45.100 0.003 0.000 0.724 18 G HN 1.298 nan 8.290 nan 0.000 0.514 19 G N -0.694 108.114 108.800 0.014 0.000 2.641 19 G HA2 0.876 4.836 3.960 -0.000 0.000 0.239 19 G HA3 0.876 4.836 3.960 -0.000 0.000 0.239 19 G C -0.375 174.572 174.900 0.079 0.000 1.402 19 G CA -0.360 44.742 45.100 0.003 0.000 1.046 19 G HN 1.457 nan 8.290 nan 0.000 0.565 20 Y N -3.392 116.891 120.300 -0.027 0.000 2.609 20 Y HA 0.613 5.163 4.550 0.000 0.000 0.336 20 Y C -0.276 175.601 175.900 -0.039 0.000 1.129 20 Y CA -1.370 56.714 58.100 -0.028 0.000 1.040 20 Y CB 0.467 38.913 38.460 -0.023 0.000 1.310 20 Y HN 0.451 nan 8.280 nan 0.000 0.460 21 T N 2.908 117.528 114.554 0.111 0.000 2.793 21 T HA 0.140 4.490 4.350 -0.000 0.000 0.289 21 T C 0.122 174.866 174.700 0.073 0.000 0.956 21 T CA -0.060 62.056 62.100 0.027 0.000 1.177 21 T CB -0.761 68.142 68.868 0.057 0.000 0.897 21 T HN 0.764 nan 8.240 nan 0.000 0.533 22 c N 3.777 122.319 118.600 -0.097 0.000 2.702 22 c HA 0.407 4.977 4.570 -0.000 0.000 0.411 22 c C 1.774 175.885 174.090 0.035 0.000 1.286 22 c CA -1.014 55.285 56.329 -0.051 0.000 1.979 22 c CB -0.678 41.729 42.510 -0.172 0.000 2.728 22 c HN 1.024 nan 8.230 nan 0.000 0.652 23 G N 1.215 110.057 108.800 0.069 0.000 2.441 23 G HA2 0.452 4.412 3.960 -0.000 0.000 0.243 23 G HA3 0.452 4.412 3.960 -0.000 0.000 0.243 23 G C 0.243 175.148 174.900 0.008 0.000 1.281 23 G CA 0.024 45.151 45.100 0.045 0.000 0.854 23 G HN 1.362 nan 8.290 nan 0.000 0.560 24 A N 2.915 125.741 122.820 0.010 0.000 2.550 24 A HA 0.186 4.506 4.320 -0.000 0.000 0.263 24 A C 1.171 178.751 177.584 -0.008 0.000 1.065 24 A CA 0.481 52.519 52.037 0.003 0.000 0.786 24 A CB -0.354 18.652 19.000 0.010 0.000 0.985 24 A HN 1.147 nan 8.150 nan 0.000 0.518 25 N N 1.152 119.838 118.700 -0.023 0.000 2.747 25 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 25 N C 0.836 176.319 175.510 -0.046 0.000 1.107 25 N CA 1.622 54.651 53.050 -0.036 0.000 0.707 25 N CB -1.935 36.543 38.487 -0.015 0.000 1.054 25 N HN 1.082 nan 8.380 nan 0.000 0.555 26 T N -4.178 110.342 114.554 -0.056 0.000 3.081 26 T HA 0.228 4.578 4.350 -0.000 0.000 0.255 26 T C 0.843 175.480 174.700 -0.105 0.000 1.113 26 T CA 0.449 62.524 62.100 -0.041 0.000 1.082 26 T CB 0.437 69.302 68.868 -0.006 0.000 0.939 26 T HN 0.042 nan 8.240 nan 0.000 0.506 27 V N 3.441 123.217 119.914 -0.229 0.000 2.361 27 V HA 0.301 4.421 4.120 -0.000 0.000 0.252 27 V C -1.652 174.110 176.094 -0.553 0.000 0.986 27 V CA -1.542 60.435 62.300 -0.538 0.000 1.033 27 V CB 1.093 32.590 31.823 -0.544 0.000 1.282 27 V HN 0.192 nan 8.190 nan 0.000 0.514 28 P HA -0.121 nan 4.420 nan 0.000 0.226 28 P C 1.052 178.278 177.300 -0.123 0.000 1.153 28 P CA 1.084 64.087 63.100 -0.162 0.000 0.777 28 P CB 0.121 31.805 31.700 -0.027 0.000 0.794 29 Y N -1.037 119.264 120.300 0.001 0.000 2.511 29 Y HA 0.346 4.896 4.550 -0.000 0.000 0.279 29 Y C 1.222 177.129 175.900 0.012 0.000 1.157 29 Y CA -1.032 57.074 58.100 0.010 0.000 1.300 29 Y CB -1.358 37.108 38.460 0.010 0.000 1.052 29 Y HN -0.128 nan 8.280 nan 0.000 0.529 30 Q N 2.679 122.309 119.800 -0.283 0.000 2.304 30 Q HA 0.448 4.788 4.340 -0.000 0.000 0.260 30 Q C -0.435 175.586 176.000 0.036 0.000 0.965 30 Q CA -0.368 55.358 55.803 -0.129 0.000 0.898 30 Q CB 1.253 29.788 28.738 -0.338 0.000 1.196 30 Q HN 0.345 nan 8.270 nan 0.000 0.402 31 V N 0.420 120.410 119.914 0.128 0.000 3.141 31 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 31 V C -0.845 175.410 176.094 0.268 0.000 1.157 31 V CA -0.696 61.699 62.300 0.157 0.000 1.041 31 V CB 1.982 33.843 31.823 0.062 0.000 1.071 31 V HN 0.731 nan 8.190 nan 0.000 0.441 32 S N 1.526 117.300 115.700 0.123 0.000 2.473 32 S HA 0.719 5.189 4.470 -0.000 0.000 0.307 32 S C -0.806 173.748 174.600 -0.075 0.000 1.094 32 S CA -0.745 57.513 58.200 0.096 0.000 1.070 32 S CB 0.851 63.942 63.200 -0.182 0.000 1.019 32 S HN 0.812 nan 8.310 nan 0.000 0.480 33 L N 5.125 126.214 121.223 -0.223 0.000 2.276 33 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 33 L C 0.616 177.255 176.870 -0.386 0.000 1.061 33 L CA -0.671 53.941 54.840 -0.381 0.000 0.807 33 L CB 0.976 42.623 42.059 -0.686 0.000 1.177 33 L HN 0.689 nan 8.230 nan 0.000 0.429 38 G N 0.831 109.536 108.800 -0.158 0.000 2.428 38 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.199 38 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.199 38 G C -0.345 174.616 174.900 0.100 0.000 1.005 38 G CA 0.435 45.505 45.100 -0.049 0.000 0.671 38 G HN 1.531 nan 8.290 nan 0.000 0.485 39 Y N -1.625 118.719 120.300 0.073 0.000 2.713 39 Y HA 0.735 5.285 4.550 0.000 0.000 0.335 39 Y C -0.371 175.613 175.900 0.141 0.000 1.222 39 Y CA -1.312 56.837 58.100 0.082 0.000 1.061 39 Y CB 0.105 38.586 38.460 0.034 0.000 1.314 39 Y HN 0.394 nan 8.280 nan 0.000 0.453 40 H N 1.791 120.976 119.070 0.193 0.000 2.964 40 H HA 0.258 4.814 4.556 -0.000 0.000 0.328 40 H C -0.090 175.371 175.328 0.221 0.000 1.030 40 H CA 0.601 56.688 56.048 0.064 0.000 1.445 40 H CB 0.503 30.222 29.762 -0.072 0.000 1.449 40 H HN 0.671 nan 8.280 nan 0.000 0.581 41 F N 0.986 120.543 119.950 -0.656 0.000 2.856 41 F HA 0.414 4.941 4.527 -0.000 0.000 0.338 41 F C -0.564 174.985 175.800 -0.419 0.000 1.005 41 F CA -0.659 57.094 58.000 -0.412 0.000 1.155 41 F CB 0.113 38.954 39.000 -0.264 0.000 1.010 41 F HN 0.471 nan 8.300 nan 0.000 0.587 42 c N 0.865 118.736 118.600 -1.214 0.000 3.241 42 c HA 0.826 5.396 4.570 -0.000 0.000 0.312 42 c C 0.660 174.573 174.090 -0.294 0.000 1.350 42 c CA -0.433 55.507 56.329 -0.650 0.000 1.415 42 c CB 1.179 43.258 42.510 -0.718 0.000 1.770 42 c HN 0.699 nan 8.230 nan 0.000 0.466 43 G N -0.092 108.711 108.800 0.005 0.000 2.552 43 G HA2 0.824 4.784 3.960 -0.000 0.000 0.318 43 G HA3 0.824 4.784 3.960 -0.000 0.000 0.318 43 G C -0.391 174.534 174.900 0.042 0.000 1.240 43 G CA 0.106 45.306 45.100 0.166 0.000 1.002 43 G HN 1.374 nan 8.290 nan 0.000 0.493 44 G N -1.773 107.078 108.800 0.086 0.000 2.576 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.290 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.290 44 G C -1.378 173.588 174.900 0.111 0.000 1.442 44 G CA -0.323 44.817 45.100 0.067 0.000 0.792 44 G HN 0.842 nan 8.290 nan 0.000 0.491 45 S N -0.451 115.323 115.700 0.122 0.000 2.561 45 S HA 0.505 4.975 4.470 -0.000 0.000 0.303 45 S C -0.687 174.002 174.600 0.148 0.000 1.110 45 S CA -0.493 57.809 58.200 0.170 0.000 1.034 45 S CB 1.659 64.951 63.200 0.153 0.000 1.010 45 S HN 0.736 nan 8.310 nan 0.000 0.482 46 L N 5.082 126.405 121.223 0.165 0.000 2.361 46 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 46 L C 0.642 177.589 176.870 0.129 0.000 1.113 46 L CA 0.243 55.166 54.840 0.138 0.000 0.849 46 L CB 0.149 42.282 42.059 0.124 0.000 1.155 46 L HN 0.810 nan 8.230 nan 0.000 0.452 47 I N 1.815 122.462 120.570 0.128 0.000 4.057 47 I HA 0.346 4.516 4.170 -0.000 0.000 0.334 47 I C 0.244 176.418 176.117 0.094 0.000 1.308 47 I CA -0.150 61.206 61.300 0.093 0.000 1.125 47 I CB -0.475 37.571 38.000 0.076 0.000 1.034 47 I HN 0.770 nan 8.210 nan 0.000 0.401 48 N N -0.205 118.573 118.700 0.130 0.000 3.356 48 N HA 0.014 4.754 4.740 -0.000 0.000 0.246 48 N C 0.317 175.901 175.510 0.124 0.000 1.480 48 N CA 0.046 53.169 53.050 0.123 0.000 0.877 48 N CB 0.613 39.183 38.487 0.139 0.000 1.431 48 N HN -0.081 nan 8.380 nan 0.000 0.500 49 S N -0.615 115.145 115.700 0.100 0.000 2.420 49 S HA -0.279 4.191 4.470 -0.000 0.000 0.237 49 S C 1.024 175.649 174.600 0.043 0.000 1.023 49 S CA 1.900 60.139 58.200 0.066 0.000 0.991 49 S CB -0.733 62.498 63.200 0.052 0.000 0.792 49 S HN 0.724 nan 8.310 nan 0.000 0.488 50 Q N -1.953 117.886 119.800 0.065 0.000 2.112 50 Q HA 0.425 4.765 4.340 -0.000 0.000 0.222 50 Q C -1.144 174.683 176.000 -0.289 0.000 0.798 50 Q CA -0.677 55.065 55.803 -0.102 0.000 1.060 50 Q CB -0.046 28.596 28.738 -0.160 0.000 1.184 50 Q HN 0.612 nan 8.270 nan 0.000 0.475 51 W N 0.717 122.017 121.300 -0.000 0.000 2.883 51 W HA 0.628 5.288 4.660 -0.000 0.000 0.335 51 W C -1.077 175.448 176.519 0.009 0.000 1.083 51 W CA -0.708 56.635 57.345 -0.003 0.000 1.233 51 W CB 2.083 31.531 29.460 -0.020 0.000 1.412 51 W HN -0.210 nan 8.180 nan 0.000 0.490 52 V N 3.446 123.512 119.914 0.254 0.000 2.680 52 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 52 V C -0.690 175.519 176.094 0.191 0.000 1.052 52 V CA -1.123 61.279 62.300 0.170 0.000 0.908 52 V CB 1.918 33.793 31.823 0.086 0.000 1.001 52 V HN 0.265 nan 8.190 nan 0.000 0.431 53 V N 3.316 123.321 119.914 0.151 0.000 2.435 53 V HA 0.755 4.875 4.120 -0.000 0.000 0.290 53 V C 0.114 176.267 176.094 0.098 0.000 1.030 53 V CA 0.154 62.539 62.300 0.141 0.000 0.881 53 V CB 1.664 33.565 31.823 0.130 0.000 0.983 53 V HN 0.972 nan 8.190 nan 0.000 0.445 54 S N 2.947 118.693 115.700 0.077 0.000 2.819 54 S HA 0.874 5.344 4.470 -0.000 0.000 0.299 54 S C -0.517 174.062 174.600 -0.035 0.000 1.192 54 S CA 0.090 58.298 58.200 0.013 0.000 0.847 54 S CB 1.723 64.912 63.200 -0.018 0.000 1.224 54 S HN 1.101 nan 8.310 nan 0.000 0.537 55 A N 0.615 123.357 122.820 -0.129 0.000 2.316 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.284 55 A C 1.229 178.644 177.584 -0.282 0.000 1.115 55 A CA 0.228 52.127 52.037 -0.230 0.000 0.812 55 A CB 0.191 18.938 19.000 -0.422 0.000 1.064 55 A HN 1.336 nan 8.150 nan 0.000 0.489 56 A N 0.938 123.540 122.820 -0.364 0.000 1.972 56 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 56 A C 1.706 179.017 177.584 -0.455 0.000 1.169 56 A CA 1.696 53.423 52.037 -0.517 0.000 0.635 56 A CB -0.967 17.387 19.000 -1.076 0.000 0.810 56 A HN 1.061 nan 8.150 nan 0.000 0.446 57 H N -2.279 116.574 119.070 -0.361 0.000 2.563 57 H HA 0.016 4.572 4.556 0.000 0.000 0.272 57 H C 1.236 176.618 175.328 0.090 0.000 1.005 57 H CA 1.102 57.123 56.048 -0.044 0.000 1.171 57 H CB -0.662 29.151 29.762 0.085 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 0.966 119.481 118.600 -0.142 0.000 2.626 58 c HA 0.080 4.650 4.570 -0.000 0.000 0.266 58 c C 0.828 175.046 174.090 0.212 0.000 1.317 58 c CA -0.656 55.723 56.329 0.083 0.000 1.716 58 c CB -2.153 40.309 42.510 -0.080 0.000 1.819 58 c HN 0.562 nan 8.230 nan 0.000 0.578 59 Y N 3.181 123.515 120.300 0.057 0.000 2.526 59 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 59 Y C 0.280 176.208 175.900 0.046 0.000 1.156 59 Y CA 0.814 58.954 58.100 0.066 0.000 1.419 59 Y CB 0.057 38.542 38.460 0.042 0.000 1.250 59 Y HN 0.252 nan 8.280 nan 0.000 0.540 60 K N 3.416 123.206 120.400 -1.017 0.000 2.575 60 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 60 K C -1.186 174.895 176.600 -0.866 0.000 0.969 60 K CA -0.959 54.849 56.287 -0.799 0.000 0.868 60 K CB 1.788 33.965 32.500 -0.539 0.000 1.457 60 K HN 0.656 nan 8.250 nan 0.000 0.426 61 S N -0.596 114.806 115.700 -0.498 0.000 2.601 61 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 61 S C 0.897 175.387 174.600 -0.183 0.000 1.305 61 S CA 0.253 58.298 58.200 -0.259 0.000 1.022 61 S CB 1.089 64.234 63.200 -0.090 0.000 0.940 61 S HN 1.010 nan 8.310 nan 0.000 0.525 62 G N 1.417 110.151 108.800 -0.109 0.000 2.221 62 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 62 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 62 G C -0.058 174.803 174.900 -0.065 0.000 1.041 62 G CA 0.090 45.145 45.100 -0.076 0.000 0.807 62 G HN 0.822 nan 8.290 nan 0.000 0.502 63 I N 0.016 120.550 120.570 -0.059 0.000 2.634 63 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 63 I C 0.833 176.963 176.117 0.022 0.000 1.124 63 I CA 0.375 61.680 61.300 0.008 0.000 1.417 63 I CB 0.808 38.825 38.000 0.029 0.000 1.396 63 I HN 0.220 nan 8.210 nan 0.000 0.571 64 Q N 4.684 124.520 119.800 0.061 0.000 2.353 64 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 64 Q C -1.318 174.715 176.000 0.056 0.000 1.045 64 Q CA -0.838 55.016 55.803 0.085 0.000 0.811 64 Q CB 3.097 31.938 28.738 0.172 0.000 1.305 64 Q HN 0.384 nan 8.270 nan 0.000 0.447 65 V N 2.328 122.246 119.914 0.007 0.000 2.427 65 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 65 V C -0.178 175.801 176.094 -0.191 0.000 1.034 65 V CA -0.620 61.637 62.300 -0.071 0.000 0.893 65 V CB 1.450 33.239 31.823 -0.057 0.000 0.982 65 V HN 0.614 nan 8.190 nan 0.000 0.452 66 R N 4.048 124.358 120.500 -0.316 0.000 2.343 66 R HA 0.726 5.066 4.340 -0.000 0.000 0.320 66 R C -1.518 174.603 176.300 -0.299 0.000 0.956 66 R CA -0.452 55.299 56.100 -0.582 0.000 0.836 66 R CB 0.899 30.710 30.300 -0.815 0.000 1.151 66 R HN 0.631 nan 8.270 nan 0.000 0.450 70 E N 0.666 120.881 120.200 0.026 0.000 2.317 70 E HA 0.409 4.759 4.350 -0.000 0.000 0.270 70 E C 0.169 176.860 176.600 0.152 0.000 0.899 70 E CA -0.576 55.848 56.400 0.041 0.000 0.814 70 E CB 1.111 30.797 29.700 -0.023 0.000 1.296 70 E HN -0.078 nan 8.360 nan 0.000 0.404 71 D N 2.001 122.487 120.400 0.143 0.000 2.149 71 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 71 D C 0.208 176.704 176.300 0.325 0.000 0.990 71 D CA 0.955 55.083 54.000 0.214 0.000 0.839 71 D CB 0.137 40.991 40.800 0.090 0.000 0.948 71 D HN 0.357 nan 8.370 nan 0.000 0.460 72 N N 0.772 119.567 118.700 0.159 0.000 2.422 72 N HA -0.008 4.732 4.740 -0.000 0.000 0.264 72 N C 0.660 176.138 175.510 -0.053 0.000 1.063 72 N CA -0.199 52.910 53.050 0.097 0.000 0.959 72 N CB 1.273 39.789 38.487 0.049 0.000 1.087 72 N HN -0.091 nan 8.380 nan 0.000 0.483 73 I N 4.011 124.452 120.570 -0.215 0.000 2.928 73 I HA -0.034 4.136 4.170 -0.000 0.000 0.266 73 I C 1.239 177.206 176.117 -0.251 0.000 1.234 73 I CA 0.753 61.728 61.300 -0.540 0.000 1.483 73 I CB -0.061 37.367 38.000 -0.953 0.000 1.097 73 I HN 0.525 nan 8.210 nan 0.000 0.455 74 N N -0.416 118.218 118.700 -0.110 0.000 2.415 74 N HA 0.069 4.809 4.740 -0.000 0.000 0.174 74 N C 0.721 176.232 175.510 0.001 0.000 1.048 74 N CA 0.218 53.246 53.050 -0.036 0.000 0.895 74 N CB 0.064 38.543 38.487 -0.013 0.000 1.036 74 N HN 0.188 nan 8.380 nan 0.000 0.449 75 V N 2.306 122.220 119.914 -0.000 0.000 2.694 75 V HA 0.035 4.155 4.120 -0.000 0.000 0.306 75 V C -0.313 175.815 176.094 0.057 0.000 1.054 75 V CA 0.173 62.487 62.300 0.023 0.000 1.161 75 V CB 0.641 32.475 31.823 0.019 0.000 0.916 75 V HN -0.151 nan 8.190 nan 0.000 0.490 76 V N 6.958 126.908 119.914 0.059 0.000 2.487 76 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 76 V C 0.458 176.588 176.094 0.060 0.000 1.028 76 V CA -0.258 62.092 62.300 0.084 0.000 0.860 76 V CB 1.303 33.149 31.823 0.038 0.000 0.991 76 V HN 1.057 nan 8.190 nan 0.000 0.427 77 E N 2.197 122.446 120.200 0.081 0.000 3.057 77 E HA -0.165 4.185 4.350 -0.000 0.000 0.296 77 E C 0.681 177.306 176.600 0.042 0.000 0.943 77 E CA 0.815 57.248 56.400 0.054 0.000 0.965 77 E CB -0.912 28.806 29.700 0.030 0.000 1.485 77 E HN 1.001 nan 8.360 nan 0.000 0.417 78 G N 0.542 109.369 108.800 0.045 0.000 3.348 78 G HA2 0.082 4.042 3.960 -0.000 0.000 0.180 78 G HA3 0.082 4.042 3.960 -0.000 0.000 0.180 78 G C 0.804 175.719 174.900 0.026 0.000 1.915 78 G CA 0.402 45.520 45.100 0.030 0.000 0.937 78 G HN 0.182 nan 8.290 nan 0.000 0.564 79 N N 1.059 119.769 118.700 0.018 0.000 2.205 79 N HA 0.074 4.814 4.740 -0.000 0.000 0.201 79 N C 0.446 175.956 175.510 0.001 0.000 1.128 79 N CA -0.035 53.022 53.050 0.012 0.000 0.867 79 N CB 0.701 39.194 38.487 0.010 0.000 0.996 79 N HN 0.605 nan 8.380 nan 0.000 0.503 80 E N 1.175 121.371 120.200 -0.006 0.000 2.369 80 E HA 0.135 4.485 4.350 -0.000 0.000 0.255 80 E C -0.562 176.019 176.600 -0.032 0.000 1.172 80 E CA 0.121 56.489 56.400 -0.054 0.000 0.932 80 E CB 1.040 30.666 29.700 -0.123 0.000 1.040 80 E HN 0.003 nan 8.360 nan 0.000 0.454 81 Q N 0.862 120.601 119.800 -0.102 0.000 2.304 81 Q HA 0.367 4.707 4.340 -0.000 0.000 0.270 81 Q C -1.445 174.477 176.000 -0.130 0.000 1.035 81 Q CA -0.537 55.241 55.803 -0.041 0.000 0.781 81 Q CB 1.558 30.278 28.738 -0.030 0.000 1.261 81 Q HN 0.432 nan 8.270 nan 0.000 0.444 82 F N 3.401 123.336 119.950 -0.024 0.000 2.388 82 F HA 0.494 5.021 4.527 0.000 0.000 0.358 82 F C -0.075 175.707 175.800 -0.030 0.000 1.122 82 F CA -0.356 57.626 58.000 -0.030 0.000 1.056 82 F CB 0.847 39.828 39.000 -0.032 0.000 1.155 82 F HN 0.297 nan 8.300 nan 0.000 0.461 83 I N 2.799 123.427 120.570 0.098 0.000 2.466 83 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 83 I C -0.266 175.871 176.117 0.033 0.000 1.026 83 I CA -0.627 60.701 61.300 0.046 0.000 1.078 83 I CB 1.910 39.906 38.000 -0.006 0.000 1.249 83 I HN 0.391 nan 8.210 nan 0.000 0.429 84 S N 3.934 119.648 115.700 0.023 0.000 2.572 84 S HA 0.389 4.859 4.470 -0.000 0.000 0.279 84 S C 0.347 174.928 174.600 -0.032 0.000 1.341 84 S CA -0.650 57.553 58.200 0.004 0.000 1.043 84 S CB 1.116 64.313 63.200 -0.005 0.000 0.887 84 S HN 0.691 nan 8.310 nan 0.000 0.516 85 A N 1.960 124.759 122.820 -0.034 0.000 2.366 85 A HA 0.435 4.755 4.320 -0.000 0.000 0.272 85 A C 1.177 178.722 177.584 -0.064 0.000 1.135 85 A CA -0.356 51.645 52.037 -0.062 0.000 0.804 85 A CB 0.166 19.144 19.000 -0.037 0.000 1.064 85 A HN 0.894 nan 8.150 nan 0.000 0.499 86 S N 1.713 117.350 115.700 -0.105 0.000 2.492 86 S HA 0.211 4.681 4.470 -0.000 0.000 0.218 86 S C 0.474 175.035 174.600 -0.064 0.000 1.016 86 S CA 0.255 58.404 58.200 -0.084 0.000 0.916 86 S CB -0.012 63.121 63.200 -0.112 0.000 0.791 86 S HN 0.669 nan 8.310 nan 0.000 0.513 87 K N 0.694 121.041 120.400 -0.088 0.000 2.525 87 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 87 K C -1.674 174.946 176.600 0.034 0.000 0.934 87 K CA -0.362 55.914 56.287 -0.018 0.000 0.802 87 K CB 2.290 34.770 32.500 -0.035 0.000 1.295 87 K HN -0.027 nan 8.250 nan 0.000 0.433 88 S N 2.744 118.531 115.700 0.145 0.000 2.664 88 S HA 0.417 4.887 4.470 -0.000 0.000 0.262 88 S C -0.421 174.330 174.600 0.252 0.000 1.229 88 S CA -0.650 57.691 58.200 0.234 0.000 1.151 88 S CB 0.155 63.559 63.200 0.340 0.000 1.054 88 S HN 0.412 nan 8.310 nan 0.000 0.483 89 I N 3.190 123.906 120.570 0.243 0.000 2.306 89 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 89 I C -0.136 176.156 176.117 0.291 0.000 1.036 89 I CA -0.738 60.699 61.300 0.228 0.000 1.221 89 I CB 0.997 39.131 38.000 0.223 0.000 1.385 89 I HN 0.209 nan 8.210 nan 0.000 0.472 90 V N 5.465 125.485 119.914 0.177 0.000 2.649 90 V HA 0.056 4.176 4.120 -0.000 0.000 0.292 90 V C 0.767 176.971 176.094 0.184 0.000 1.055 90 V CA -0.518 61.865 62.300 0.138 0.000 1.023 90 V CB 0.919 32.744 31.823 0.003 0.000 0.992 90 V HN 0.610 nan 8.190 nan 0.000 0.480 91 H N 7.738 126.772 119.070 -0.059 0.000 3.094 91 H HA 0.016 4.572 4.556 0.000 0.000 0.320 91 H C -1.421 173.868 175.328 -0.064 0.000 1.000 91 H CA -1.029 54.824 56.048 -0.325 0.000 1.413 91 H CB 1.519 30.862 29.762 -0.698 0.000 1.405 91 H HN 0.418 nan 8.280 nan 0.000 0.586 92 P HA -0.081 nan 4.420 nan 0.000 0.223 92 P C 0.554 177.917 177.300 0.104 0.000 1.144 92 P CA 0.786 63.877 63.100 -0.015 0.000 0.783 92 P CB 0.469 32.136 31.700 -0.054 0.000 0.771 93 S N -1.809 114.083 115.700 0.319 0.000 2.602 93 S HA 0.113 4.583 4.470 -0.000 0.000 0.240 93 S C 0.176 174.872 174.600 0.160 0.000 0.992 93 S CA -0.682 57.648 58.200 0.217 0.000 0.971 93 S CB -0.755 62.568 63.200 0.204 0.000 0.855 93 S HN 0.212 nan 8.310 nan 0.000 0.481 94 Y N 3.323 123.660 120.300 0.062 0.000 2.717 94 Y HA 0.100 4.650 4.550 -0.000 0.000 0.330 94 Y C 0.264 176.155 175.900 -0.015 0.000 1.217 94 Y CA 0.165 58.258 58.100 -0.012 0.000 1.506 94 Y CB 0.321 38.780 38.460 -0.001 0.000 1.268 94 Y HN 0.089 nan 8.280 nan 0.000 0.561 95 N N 4.114 122.493 118.700 -0.535 0.000 2.479 95 N HA 0.031 4.771 4.740 -0.000 0.000 0.261 95 N C 0.100 175.102 175.510 -0.847 0.000 0.979 95 N CA 0.111 52.827 53.050 -0.556 0.000 0.930 95 N CB 1.475 39.807 38.487 -0.257 0.000 1.172 95 N HN 0.820 nan 8.380 nan 0.000 0.499 96 S N 2.702 117.863 115.700 -0.898 0.000 2.595 96 S HA 0.018 4.489 4.470 -0.000 0.000 0.235 96 S C 0.906 175.327 174.600 -0.298 0.000 0.974 96 S CA 0.406 58.255 58.200 -0.586 0.000 0.942 96 S CB 0.072 63.087 63.200 -0.309 0.000 0.766 96 S HN 0.512 nan 8.310 nan 0.000 0.536 97 N N 1.678 120.207 118.700 -0.285 0.000 2.508 97 N HA 0.014 4.754 4.740 -0.000 0.000 0.186 97 N C 1.872 177.234 175.510 -0.246 0.000 1.034 97 N CA 1.853 54.772 53.050 -0.219 0.000 0.885 97 N CB -0.524 37.861 38.487 -0.169 0.000 1.135 97 N HN 0.726 nan 8.380 nan 0.000 0.435 98 T N -0.824 113.590 114.554 -0.233 0.000 3.067 98 T HA 0.227 4.577 4.350 -0.000 0.000 0.257 98 T C 1.128 175.675 174.700 -0.255 0.000 1.105 98 T CA 0.118 62.083 62.100 -0.224 0.000 1.104 98 T CB 0.049 68.832 68.868 -0.141 0.000 0.925 98 T HN 0.213 nan 8.240 nan 0.000 0.498 99 L N 0.174 121.267 121.223 -0.217 0.000 4.560 99 L HA -0.183 4.157 4.340 -0.000 0.000 0.415 99 L C 0.403 177.315 176.870 0.071 0.000 1.123 99 L CA 0.221 55.018 54.840 -0.071 0.000 0.991 99 L CB -2.619 39.256 42.059 -0.308 0.000 2.127 99 L HN 0.554 nan 8.230 nan 0.000 0.765 100 N N 1.554 120.262 118.700 0.012 0.000 2.518 100 N HA 0.059 4.799 4.740 -0.000 0.000 0.266 100 N C 0.508 176.072 175.510 0.091 0.000 1.196 100 N CA 0.147 53.228 53.050 0.052 0.000 0.947 100 N CB 0.323 38.812 38.487 0.003 0.000 1.098 100 N HN 0.286 nan 8.380 nan 0.000 0.450 101 N N 1.737 120.470 118.700 0.055 0.000 2.738 101 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 101 N C -1.344 174.100 175.510 -0.109 0.000 1.047 101 N CA 0.630 53.601 53.050 -0.132 0.000 0.707 101 N CB -1.064 37.229 38.487 -0.324 0.000 0.937 101 N HN 0.653 nan 8.380 nan 0.000 0.545 102 D N 1.277 121.658 120.400 -0.032 0.000 2.558 102 D HA 0.446 5.086 4.640 -0.000 0.000 0.221 102 D C 0.027 176.195 176.300 -0.220 0.000 1.143 102 D CA -0.014 53.936 54.000 -0.082 0.000 1.010 102 D CB -0.181 40.696 40.800 0.128 0.000 1.068 102 D HN 0.510 nan 8.370 nan 0.000 0.511 103 I N 1.826 122.195 120.570 -0.335 0.000 2.827 103 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 103 I C -1.847 174.205 176.117 -0.108 0.000 1.235 103 I CA -0.896 60.246 61.300 -0.262 0.000 1.021 103 I CB 1.855 39.567 38.000 -0.480 0.000 1.259 103 I HN 0.158 nan 8.210 nan 0.000 0.427 104 M N 7.454 127.096 119.600 0.069 0.000 2.470 104 M HA 0.549 5.029 4.480 -0.000 0.000 0.285 104 M C -2.337 174.132 176.300 0.282 0.000 1.213 104 M CA -0.636 54.792 55.300 0.214 0.000 0.901 104 M CB 2.330 34.998 32.600 0.113 0.000 1.718 104 M HN 0.537 nan 8.290 nan 0.000 0.469 105 L N 4.731 126.157 121.223 0.339 0.000 2.329 105 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 105 L C -1.154 175.918 176.870 0.337 0.000 1.014 105 L CA -0.705 54.327 54.840 0.319 0.000 0.814 105 L CB 2.113 44.294 42.059 0.204 0.000 1.257 105 L HN 0.688 nan 8.230 nan 0.000 0.424 106 I N 3.315 124.056 120.570 0.284 0.000 2.436 106 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 106 I C -0.330 175.676 176.117 -0.186 0.000 1.010 106 I CA -0.614 60.734 61.300 0.081 0.000 1.098 106 I CB 2.143 40.170 38.000 0.044 0.000 1.266 106 I HN 0.501 nan 8.210 nan 0.000 0.434 107 K N 6.983 127.047 120.400 -0.560 0.000 2.183 107 K HA 0.577 4.897 4.320 -0.000 0.000 0.274 107 K C -0.976 175.312 176.600 -0.520 0.000 1.009 107 K CA -0.575 55.060 56.287 -1.086 0.000 0.888 107 K CB 1.102 32.766 32.500 -1.393 0.000 1.078 107 K HN 0.543 nan 8.250 nan 0.000 0.459 108 L N 4.474 125.433 121.223 -0.440 0.000 2.371 108 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 108 L C 1.592 178.341 176.870 -0.201 0.000 1.124 108 L CA -0.191 54.509 54.840 -0.233 0.000 0.816 108 L CB 1.001 42.964 42.059 -0.160 0.000 1.129 108 L HN 0.792 nan 8.230 nan 0.000 0.448 109 K N 1.195 121.519 120.400 -0.126 0.000 2.147 109 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 109 K C 0.482 177.036 176.600 -0.077 0.000 1.049 109 K CA 1.182 57.413 56.287 -0.093 0.000 0.936 109 K CB 0.257 32.723 32.500 -0.057 0.000 0.722 109 K HN 0.772 nan 8.250 nan 0.000 0.446 110 S N -1.449 114.210 115.700 -0.069 0.000 2.618 110 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 110 S C -0.855 173.715 174.600 -0.049 0.000 1.138 110 S CA -0.922 57.249 58.200 -0.048 0.000 0.844 110 S CB 1.805 64.990 63.200 -0.026 0.000 1.127 110 S HN 0.191 nan 8.310 nan 0.000 0.474 111 A N 0.841 123.642 122.820 -0.032 0.000 2.425 111 A HA 0.719 5.039 4.320 -0.000 0.000 0.249 111 A C 0.597 178.174 177.584 -0.011 0.000 1.084 111 A CA -0.069 51.956 52.037 -0.020 0.000 0.781 111 A CB -0.418 18.580 19.000 -0.003 0.000 1.019 111 A HN 1.616 nan 8.150 nan 0.000 0.490 112 A N 1.840 124.656 122.820 -0.006 0.000 2.293 112 A HA 0.614 4.934 4.320 -0.000 0.000 0.302 112 A C 0.504 178.093 177.584 0.009 0.000 1.119 112 A CA -0.398 51.639 52.037 -0.001 0.000 0.823 112 A CB 0.311 19.309 19.000 -0.003 0.000 1.097 112 A HN 0.913 nan 8.150 nan 0.000 0.491 113 S N 1.798 117.503 115.700 0.008 0.000 2.455 113 S HA 0.348 4.818 4.470 -0.000 0.000 0.278 113 S C 0.134 174.743 174.600 0.016 0.000 1.216 113 S CA -0.337 57.870 58.200 0.012 0.000 1.055 113 S CB -0.176 63.030 63.200 0.010 0.000 0.939 113 S HN 0.466 nan 8.310 nan 0.000 0.494 114 L N 3.476 124.712 121.223 0.021 0.000 2.431 114 L HA 0.442 4.782 4.340 -0.000 0.000 0.260 114 L C 1.276 178.161 176.870 0.026 0.000 1.098 114 L CA -0.202 54.654 54.840 0.027 0.000 0.800 114 L CB 0.341 42.421 42.059 0.034 0.000 1.210 114 L HN 0.729 nan 8.230 nan 0.000 0.465 115 N N -0.384 118.335 118.700 0.032 0.000 3.677 115 N HA -0.268 4.472 4.740 -0.000 0.000 0.233 115 N C 1.362 176.886 175.510 0.024 0.000 0.197 115 N CA 1.508 54.575 53.050 0.030 0.000 3.540 115 N CB -0.971 37.531 38.487 0.025 0.000 1.234 115 N HN 0.628 nan 8.380 nan 0.000 0.250 116 S N 0.827 116.538 115.700 0.018 0.000 2.433 116 S HA -0.197 4.273 4.470 -0.000 0.000 0.283 116 S C 1.409 176.015 174.600 0.010 0.000 1.059 116 S CA 2.880 61.088 58.200 0.014 0.000 1.483 116 S CB -0.094 63.113 63.200 0.011 0.000 1.307 116 S HN 0.492 nan 8.310 nan 0.000 0.447 117 R N -0.706 119.797 120.500 0.006 0.000 2.432 117 R HA 0.428 4.768 4.340 -0.000 0.000 0.260 117 R C -1.008 175.289 176.300 -0.004 0.000 0.935 117 R CA 0.044 56.143 56.100 -0.002 0.000 1.080 117 R CB 1.095 31.394 30.300 -0.002 0.000 1.155 117 R HN 0.223 nan 8.270 nan 0.000 0.531 118 V N 0.598 120.517 119.914 0.009 0.000 2.501 118 V HA 0.710 4.830 4.120 -0.000 0.000 0.277 118 V C -0.864 175.255 176.094 0.040 0.000 1.004 118 V CA -0.939 61.372 62.300 0.018 0.000 0.862 118 V CB 1.364 33.195 31.823 0.013 0.000 1.035 118 V HN 0.192 nan 8.190 nan 0.000 0.448 119 A N 3.150 126.009 122.820 0.066 0.000 2.454 119 A HA 0.950 5.270 4.320 -0.000 0.000 0.302 119 A C 0.114 177.782 177.584 0.141 0.000 1.079 119 A CA -0.372 51.720 52.037 0.091 0.000 0.731 119 A CB 1.927 20.983 19.000 0.093 0.000 1.299 119 A HN 0.950 nan 8.150 nan 0.000 0.413 120 S N 0.434 116.201 115.700 0.111 0.000 2.617 120 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 120 S C -0.157 174.490 174.600 0.080 0.000 1.292 120 S CA -0.282 57.984 58.200 0.109 0.000 1.010 120 S CB 0.812 64.057 63.200 0.075 0.000 0.944 120 S HN 1.116 nan 8.310 nan 0.000 0.536 121 I N 2.010 122.588 120.570 0.013 0.000 2.412 121 I HA 0.431 4.601 4.170 -0.000 0.000 0.296 121 I C 0.190 176.249 176.117 -0.098 0.000 0.987 121 I CA -0.263 60.941 61.300 -0.161 0.000 1.180 121 I CB 1.793 39.516 38.000 -0.461 0.000 1.340 121 I HN 0.929 nan 8.210 nan 0.000 0.455 122 S N 7.206 122.847 115.700 -0.098 0.000 2.564 122 S HA 0.494 4.964 4.470 -0.000 0.000 0.278 122 S C -0.040 174.525 174.600 -0.058 0.000 1.333 122 S CA -0.748 57.417 58.200 -0.058 0.000 1.048 122 S CB 0.424 63.595 63.200 -0.048 0.000 0.900 122 S HN 0.588 nan 8.310 nan 0.000 0.505 123 L N 3.255 124.461 121.223 -0.029 0.000 2.418 123 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 123 L C -1.713 175.148 176.870 -0.015 0.000 1.143 123 L CA -2.168 52.665 54.840 -0.012 0.000 0.809 123 L CB 0.334 42.397 42.059 0.007 0.000 1.124 123 L HN 0.545 nan 8.230 nan 0.000 0.456 124 P HA 0.116 nan 4.420 nan 0.000 0.274 124 P C -0.630 176.664 177.300 -0.011 0.000 1.231 124 P CA -0.316 62.774 63.100 -0.017 0.000 0.790 124 P CB 0.962 32.652 31.700 -0.017 0.000 0.951 128 c N 2.272 120.837 118.600 -0.057 0.000 2.652 128 c HA 0.801 5.371 4.570 -0.000 0.000 0.412 128 c C 1.638 175.660 174.090 -0.113 0.000 1.294 128 c CA 0.338 56.614 56.329 -0.087 0.000 2.127 128 c CB -0.258 42.202 42.510 -0.084 0.000 2.691 128 c HN 1.132 nan 8.230 nan 0.000 0.615 129 A N 3.055 125.773 122.820 -0.170 0.000 2.280 129 A HA 0.641 4.961 4.320 -0.000 0.000 0.268 129 A C 0.378 177.858 177.584 -0.173 0.000 1.111 129 A CA -0.055 51.876 52.037 -0.176 0.000 0.814 129 A CB 0.213 19.074 19.000 -0.233 0.000 1.093 129 A HN 0.889 nan 8.150 nan 0.000 0.498 133 G N 0.470 109.234 108.800 -0.060 0.000 2.268 133 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.240 133 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.240 133 G C 0.583 175.448 174.900 -0.058 0.000 1.010 133 G CA 0.643 45.711 45.100 -0.053 0.000 0.618 133 G HN 1.818 nan 8.290 nan 0.000 0.516 134 T N 1.997 116.508 114.554 -0.072 0.000 2.867 134 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 134 T C 0.386 175.045 174.700 -0.068 0.000 0.989 134 T CA 0.686 62.743 62.100 -0.072 0.000 1.159 134 T CB 1.380 70.191 68.868 -0.096 0.000 0.928 134 T HN 0.509 nan 8.240 nan 0.000 0.538 135 Q N 2.074 121.847 119.800 -0.045 0.000 2.304 135 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 135 Q C -0.900 175.082 176.000 -0.030 0.000 0.965 135 Q CA -0.073 55.712 55.803 -0.030 0.000 0.898 135 Q CB 0.267 29.004 28.738 -0.002 0.000 1.196 135 Q HN 0.820 nan 8.270 nan 0.000 0.402 136 c N 2.746 121.328 118.600 -0.029 0.000 3.044 136 c HA 0.690 5.260 4.570 -0.000 0.000 0.315 136 c C -1.127 172.960 174.090 -0.006 0.000 1.320 136 c CA -1.079 55.232 56.329 -0.030 0.000 1.582 136 c CB 1.190 43.665 42.510 -0.058 0.000 2.039 136 c HN 0.849 nan 8.230 nan 0.000 0.466 137 L N 2.165 123.389 121.223 0.001 0.000 2.305 137 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 137 L C -0.843 176.022 176.870 -0.009 0.000 1.013 137 L CA -0.038 54.814 54.840 0.019 0.000 0.819 137 L CB 0.359 42.453 42.059 0.058 0.000 1.227 137 L HN 0.582 nan 8.230 nan 0.000 0.417 138 I N 4.260 124.807 120.570 -0.038 0.000 2.441 138 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 138 I C -0.234 175.833 176.117 -0.084 0.000 0.994 138 I CA -0.387 60.881 61.300 -0.053 0.000 1.144 138 I CB 1.956 39.920 38.000 -0.060 0.000 1.314 138 I HN 0.746 nan 8.210 nan 0.000 0.445 139 S N 3.278 118.924 115.700 -0.090 0.000 2.588 139 S HA 1.011 5.481 4.470 -0.000 0.000 0.275 139 S C -0.527 173.947 174.600 -0.209 0.000 1.130 139 S CA -0.709 57.372 58.200 -0.199 0.000 0.855 139 S CB 2.545 65.582 63.200 -0.271 0.000 1.116 139 S HN 1.122 nan 8.310 nan 0.000 0.472 140 G N -0.408 108.185 108.800 -0.345 0.000 2.313 140 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 140 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 140 G C -1.487 173.189 174.900 -0.373 0.000 1.356 140 G CA -0.779 44.136 45.100 -0.309 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.552 141 W N 1.271 122.551 121.300 -0.033 0.000 3.067 141 W HA 0.403 5.063 4.660 0.000 0.000 0.417 141 W C 1.049 177.653 176.519 0.143 0.000 1.029 141 W CA -0.164 57.143 57.345 -0.062 0.000 1.992 141 W CB 0.820 30.065 29.460 -0.357 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.142 110.141 108.800 0.331 0.000 2.611 142 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.273 142 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.273 142 G C 0.148 175.114 174.900 0.111 0.000 1.305 142 G CA -0.397 44.922 45.100 0.364 0.000 1.010 142 G HN -0.074 nan 8.290 nan 0.000 0.509 143 N N -0.666 117.936 118.700 -0.163 0.000 2.356 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.252 143 N C 1.519 176.889 175.510 -0.234 0.000 1.241 143 N CA 0.805 53.500 53.050 -0.592 0.000 0.861 143 N CB 0.987 39.170 38.487 -0.508 0.000 1.075 143 N HN 0.501 nan 8.380 nan 0.000 0.461 144 T N -0.673 113.750 114.554 -0.219 0.000 3.069 144 T HA 0.233 4.583 4.350 -0.000 0.000 0.252 144 T C 0.322 174.974 174.700 -0.081 0.000 1.053 144 T CA 0.151 62.189 62.100 -0.103 0.000 0.964 144 T CB 0.196 69.023 68.868 -0.068 0.000 1.005 144 T HN 0.321 nan 8.240 nan 0.000 0.532 145 K N 1.618 121.955 120.400 -0.105 0.000 2.221 145 K HA 0.440 4.760 4.320 -0.000 0.000 0.258 145 K C 0.878 177.452 176.600 -0.043 0.000 0.944 145 K CA -0.235 56.015 56.287 -0.062 0.000 0.823 145 K CB 1.872 34.336 32.500 -0.059 0.000 1.113 145 K HN 0.159 nan 8.250 nan 0.000 0.431 146 S N 0.148 115.837 115.700 -0.018 0.000 2.436 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 146 S C 1.738 176.341 174.600 0.006 0.000 1.014 146 S CA 1.213 59.413 58.200 -0.001 0.000 0.950 146 S CB 0.153 63.358 63.200 0.008 0.000 0.784 146 S HN 0.505 nan 8.310 nan 0.000 0.504 147 S N 0.405 116.106 115.700 0.001 0.000 2.731 147 S HA 0.470 4.940 4.470 -0.000 0.000 0.244 147 S C 1.255 175.859 174.600 0.007 0.000 1.084 147 S CA 0.307 58.512 58.200 0.008 0.000 0.877 147 S CB -0.425 62.780 63.200 0.009 0.000 0.798 147 S HN 0.661 nan 8.310 nan 0.000 0.496 148 G N 0.478 109.277 108.800 -0.002 0.000 2.624 148 G HA2 0.468 4.428 3.960 -0.000 0.000 0.217 148 G HA3 0.468 4.428 3.960 -0.000 0.000 0.217 148 G C -0.945 173.949 174.900 -0.010 0.000 1.506 148 G CA 0.127 45.227 45.100 -0.000 0.000 1.072 148 G HN 0.389 nan 8.290 nan 0.000 0.568 149 T N -0.364 114.183 114.554 -0.012 0.000 3.335 149 T HA 0.504 4.854 4.350 -0.000 0.000 0.321 149 T C -1.018 173.662 174.700 -0.033 0.000 0.960 149 T CA -0.223 61.861 62.100 -0.027 0.000 1.034 149 T CB 1.218 70.134 68.868 0.080 0.000 1.040 149 T HN 0.588 nan 8.240 nan 0.000 0.454 150 S N 3.289 118.895 115.700 -0.157 0.000 2.673 150 S HA 0.504 4.974 4.470 -0.000 0.000 0.256 150 S C -1.403 173.096 174.600 -0.168 0.000 1.141 150 S CA -0.547 57.607 58.200 -0.077 0.000 1.109 150 S CB 0.228 63.403 63.200 -0.042 0.000 1.101 150 S HN 0.532 nan 8.310 nan 0.000 0.471 151 Y N 4.942 125.279 120.300 0.062 0.000 2.336 151 Y HA 0.431 4.981 4.550 0.000 0.000 0.335 151 Y C -1.376 174.572 175.900 0.080 0.000 1.046 151 Y CA -1.429 56.722 58.100 0.085 0.000 1.198 151 Y CB 0.739 39.258 38.460 0.097 0.000 1.182 151 Y HN 0.491 nan 8.280 nan 0.000 0.502 152 P HA 0.096 nan 4.420 nan 0.000 0.276 152 P C -0.477 176.942 177.300 0.198 0.000 1.244 152 P CA -0.246 62.953 63.100 0.165 0.000 0.801 152 P CB 1.629 33.406 31.700 0.128 0.000 1.006 153 D N -0.426 120.063 120.400 0.148 0.000 2.301 153 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 153 D C 0.809 177.223 176.300 0.189 0.000 0.979 153 D CA 0.813 54.886 54.000 0.123 0.000 0.874 153 D CB 0.400 41.246 40.800 0.078 0.000 0.968 153 D HN 0.276 nan 8.370 nan 0.000 0.510 154 V N -0.656 119.384 119.914 0.210 0.000 2.881 154 V HA 0.450 4.570 4.120 -0.000 0.000 0.316 154 V C -0.105 176.083 176.094 0.157 0.000 1.070 154 V CA -1.317 61.120 62.300 0.228 0.000 0.976 154 V CB 2.136 34.021 31.823 0.103 0.000 1.038 154 V HN -0.151 nan 8.190 nan 0.000 0.446 155 L N 3.457 124.670 121.223 -0.017 0.000 2.499 155 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 155 L C 0.228 176.872 176.870 -0.377 0.000 1.195 155 L CA 0.797 55.276 54.840 -0.601 0.000 0.882 155 L CB -0.178 41.463 42.059 -0.697 0.000 1.133 155 L HN 0.749 nan 8.230 nan 0.000 0.483 156 K N 4.086 124.239 120.400 -0.412 0.000 2.156 156 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 156 K C -0.960 175.394 176.600 -0.409 0.000 0.950 156 K CA -0.396 55.697 56.287 -0.323 0.000 0.849 156 K CB 1.622 33.996 32.500 -0.210 0.000 1.100 156 K HN 0.613 nan 8.250 nan 0.000 0.434 157 c N 1.739 119.992 118.600 -0.578 0.000 2.707 157 c HA 0.706 5.276 4.570 -0.000 0.000 0.313 157 c C -1.003 172.680 174.090 -0.678 0.000 1.209 157 c CA -0.797 55.128 56.329 -0.673 0.000 1.635 157 c CB 1.360 43.361 42.510 -0.848 0.000 2.206 157 c HN 0.756 nan 8.230 nan 0.000 0.485 158 L N 2.498 123.539 121.223 -0.304 0.000 2.526 158 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 158 L C -1.217 175.697 176.870 0.073 0.000 0.943 158 L CA -0.263 54.544 54.840 -0.054 0.000 0.859 158 L CB 1.333 43.390 42.059 -0.004 0.000 1.313 158 L HN 0.495 nan 8.230 nan 0.000 0.406 159 K N 3.612 124.128 120.400 0.194 0.000 2.253 159 K HA 0.874 5.194 4.320 -0.000 0.000 0.277 159 K C -0.850 175.876 176.600 0.209 0.000 1.053 159 K CA 0.226 56.619 56.287 0.176 0.000 0.892 159 K CB 1.579 34.195 32.500 0.194 0.000 1.102 159 K HN 0.734 nan 8.250 nan 0.000 0.469 160 A N 4.933 127.809 122.820 0.093 0.000 2.486 160 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 160 A C -2.767 174.746 177.584 -0.117 0.000 1.048 160 A CA -1.648 50.377 52.037 -0.021 0.000 0.696 160 A CB 1.375 20.370 19.000 -0.008 0.000 1.278 160 A HN 0.492 nan 8.150 nan 0.000 0.405 161 P HA 0.467 nan 4.420 nan 0.000 0.284 161 P C -0.540 176.686 177.300 -0.122 0.000 1.258 161 P CA -0.314 62.690 63.100 -0.160 0.000 0.824 161 P CB 1.009 32.603 31.700 -0.177 0.000 1.038 162 I N 2.274 122.800 120.570 -0.075 0.000 2.588 162 I HA 0.100 4.270 4.170 -0.000 0.000 0.283 162 I C 0.857 176.964 176.117 -0.016 0.000 1.119 162 I CA -0.242 61.047 61.300 -0.019 0.000 1.419 162 I CB 0.109 38.034 38.000 -0.126 0.000 1.394 162 I HN 0.124 nan 8.210 nan 0.000 0.562 163 L N 5.116 126.367 121.223 0.048 0.000 2.360 163 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 163 L C 0.616 177.510 176.870 0.041 0.000 1.057 163 L CA -0.699 54.157 54.840 0.027 0.000 0.803 163 L CB 1.380 43.462 42.059 0.038 0.000 1.207 163 L HN 0.665 nan 8.230 nan 0.000 0.445 164 S N -0.732 114.981 115.700 0.021 0.000 2.560 164 S HA -0.006 4.464 4.470 -0.000 0.000 0.284 164 S C 0.585 175.213 174.600 0.046 0.000 1.327 164 S CA -0.707 57.506 58.200 0.022 0.000 1.055 164 S CB 0.757 63.964 63.200 0.012 0.000 0.868 164 S HN 0.587 nan 8.310 nan 0.000 0.506 165 D N 1.943 122.372 120.400 0.049 0.000 2.182 165 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 165 D C 1.988 178.323 176.300 0.059 0.000 0.986 165 D CA 1.547 55.588 54.000 0.068 0.000 0.847 165 D CB -0.388 40.447 40.800 0.058 0.000 0.942 165 D HN 0.646 nan 8.370 nan 0.000 0.467 166 S N 0.637 116.361 115.700 0.040 0.000 2.353 166 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 166 S C 2.127 176.747 174.600 0.034 0.000 1.035 166 S CA 2.198 60.418 58.200 0.033 0.000 1.025 166 S CB -0.134 63.079 63.200 0.021 0.000 0.902 166 S HN 0.338 nan 8.310 nan 0.000 0.440 167 S N -0.388 115.330 115.700 0.030 0.000 2.461 167 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 167 S C 2.163 176.783 174.600 0.033 0.000 1.005 167 S CA 0.837 59.050 58.200 0.021 0.000 0.942 167 S CB -1.178 62.030 63.200 0.013 0.000 0.776 167 S HN 0.684 nan 8.310 nan 0.000 0.514 168 c N 2.157 120.796 118.600 0.066 0.000 2.462 168 c HA 0.106 4.676 4.570 -0.000 0.000 0.278 168 c C 2.692 176.866 174.090 0.140 0.000 1.253 168 c CA 0.999 57.396 56.329 0.112 0.000 1.713 168 c CB -1.068 41.518 42.510 0.126 0.000 2.049 168 c HN 0.635 nan 8.230 nan 0.000 0.477 169 K N 0.465 120.932 120.400 0.112 0.000 2.148 169 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 169 K C 2.156 178.806 176.600 0.083 0.000 1.050 169 K CA 1.612 57.969 56.287 0.117 0.000 0.942 169 K CB -0.174 32.379 32.500 0.088 0.000 0.724 169 K HN 0.439 nan 8.250 nan 0.000 0.446 170 S N 0.830 116.555 115.700 0.042 0.000 2.406 170 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 170 S C 2.057 176.634 174.600 -0.038 0.000 1.020 170 S CA 0.999 59.204 58.200 0.008 0.000 0.965 170 S CB -0.009 63.191 63.200 -0.001 0.000 0.798 170 S HN 0.405 nan 8.310 nan 0.000 0.488 171 A N 0.200 122.970 122.820 -0.084 0.000 1.929 171 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 171 A C 0.463 177.775 177.584 -0.453 0.000 1.176 171 A CA 0.842 52.699 52.037 -0.300 0.000 0.628 171 A CB -0.297 18.473 19.000 -0.383 0.000 0.816 171 A HN 0.556 nan 8.150 nan 0.000 0.444 172 Y N -0.515 119.822 120.300 0.061 0.000 2.658 172 Y HA 0.331 4.881 4.550 0.000 0.000 0.362 172 Y C -2.690 173.273 175.900 0.106 0.000 1.017 172 Y CA -2.719 55.451 58.100 0.116 0.000 1.134 172 Y CB 0.460 39.041 38.460 0.202 0.000 1.144 172 Y HN 0.105 nan 8.280 nan 0.000 0.655 173 P HA -0.007 nan 4.420 nan 0.000 0.260 173 P C 1.001 178.374 177.300 0.121 0.000 1.172 173 P CA 1.652 64.821 63.100 0.115 0.000 0.760 173 P CB 0.588 32.329 31.700 0.069 0.000 0.773 174 G N 3.201 112.062 108.800 0.102 0.000 2.166 174 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 174 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 174 G C 0.721 175.672 174.900 0.085 0.000 0.986 174 G CA 0.365 45.512 45.100 0.078 0.000 0.683 174 G HN 0.583 nan 8.290 nan 0.000 0.527 175 Q N -1.056 118.834 119.800 0.149 0.000 2.316 175 Q HA 0.345 4.685 4.340 -0.000 0.000 0.235 175 Q C 0.734 176.862 176.000 0.214 0.000 0.863 175 Q CA -0.109 55.784 55.803 0.151 0.000 0.939 175 Q CB 0.976 29.855 28.738 0.235 0.000 1.108 175 Q HN 0.503 nan 8.270 nan 0.000 0.522 176 I N 2.649 123.348 120.570 0.214 0.000 2.312 176 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 176 I C 0.817 177.014 176.117 0.133 0.000 1.031 176 I CA 0.092 61.510 61.300 0.197 0.000 1.293 176 I CB 0.610 38.717 38.000 0.177 0.000 1.403 176 I HN 0.078 nan 8.210 nan 0.000 0.484 177 T N 1.567 116.197 114.554 0.127 0.000 2.897 177 T HA 0.227 4.577 4.350 -0.000 0.000 0.278 177 T C 1.253 176.007 174.700 0.090 0.000 0.981 177 T CA -0.213 61.940 62.100 0.088 0.000 0.973 177 T CB 1.206 70.117 68.868 0.071 0.000 1.092 177 T HN 0.579 nan 8.240 nan 0.000 0.543 178 S N 0.104 115.841 115.700 0.062 0.000 2.547 178 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 178 S C 0.993 175.633 174.600 0.065 0.000 0.980 178 S CA 0.167 58.398 58.200 0.053 0.000 0.941 178 S CB -0.646 62.565 63.200 0.018 0.000 0.763 178 S HN 0.701 nan 8.310 nan 0.000 0.532 179 N N 0.825 119.578 118.700 0.087 0.000 2.251 179 N HA 0.373 5.113 4.740 -0.000 0.000 0.217 179 N C -0.372 175.261 175.510 0.205 0.000 1.124 179 N CA 0.241 53.371 53.050 0.134 0.000 0.843 179 N CB 0.284 38.865 38.487 0.156 0.000 1.024 179 N HN 0.531 nan 8.380 nan 0.000 0.501 180 M N 0.177 119.889 119.600 0.187 0.000 2.658 180 M HA 0.513 4.993 4.480 -0.000 0.000 0.295 180 M C -1.296 175.146 176.300 0.235 0.000 1.248 180 M CA -1.046 54.349 55.300 0.158 0.000 0.843 180 M CB 2.623 35.296 32.600 0.121 0.000 1.749 180 M HN -0.037 nan 8.290 nan 0.000 0.464 181 F N -1.184 118.809 119.950 0.070 0.000 2.678 181 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 181 F C -1.774 174.072 175.800 0.077 0.000 1.118 181 F CA -1.320 56.718 58.000 0.063 0.000 0.959 181 F CB 0.680 39.716 39.000 0.060 0.000 1.305 181 F HN 0.533 nan 8.300 nan 0.000 0.443 182 c N 2.302 121.057 118.600 0.258 0.000 2.366 182 c HA 0.944 5.514 4.570 -0.000 0.000 0.345 182 c C 0.106 174.379 174.090 0.305 0.000 1.209 182 c CA -0.034 56.389 56.329 0.158 0.000 2.050 182 c CB 0.642 43.219 42.510 0.111 0.000 2.359 182 c HN 1.088 nan 8.230 nan 0.000 0.527 183 A N 2.222 125.202 122.820 0.266 0.000 2.599 183 A HA 0.632 4.952 4.320 -0.000 0.000 0.281 183 A C -1.443 176.203 177.584 0.102 0.000 1.137 183 A CA -0.378 51.760 52.037 0.167 0.000 0.767 183 A CB 0.206 19.256 19.000 0.084 0.000 1.266 183 A HN 0.766 nan 8.150 nan 0.000 0.420 184 Y N 2.499 122.829 120.300 0.051 0.000 2.327 184 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 184 Y C 1.326 177.240 175.900 0.024 0.000 1.035 184 Y CA -0.693 57.427 58.100 0.034 0.000 1.165 184 Y CB 1.045 39.522 38.460 0.029 0.000 1.181 184 Y HN 0.617 nan 8.280 nan 0.000 0.494 185 L N 1.515 122.816 121.223 0.129 0.000 2.353 185 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 185 L C 1.443 178.355 176.870 0.070 0.000 1.133 185 L CA 1.250 56.131 54.840 0.069 0.000 0.798 185 L CB -0.213 41.866 42.059 0.033 0.000 0.922 185 L HN 0.744 nan 8.230 nan 0.000 0.445 186 E N 0.324 120.587 120.200 0.104 0.000 2.427 186 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 186 E C 0.778 177.409 176.600 0.051 0.000 1.028 186 E CA 0.371 56.810 56.400 0.064 0.000 0.864 186 E CB 0.115 29.850 29.700 0.057 0.000 0.813 186 E HN 0.455 nan 8.360 nan 0.000 0.514 187 G N 2.453 111.302 108.800 0.081 0.000 3.445 187 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.680 187 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.680 187 G C -0.812 174.107 174.900 0.031 0.000 0.972 187 G CA -0.208 44.928 45.100 0.061 0.000 0.798 187 G HN 0.125 nan 8.290 nan 0.000 0.461 188 K N 0.498 120.915 120.400 0.029 0.000 6.999 188 K HA -0.023 4.297 4.320 -0.000 0.000 0.712 188 K C -0.301 176.399 176.600 0.167 0.000 2.465 188 K CA 1.657 57.990 56.287 0.077 0.000 1.780 188 K CB -0.096 32.423 32.500 0.031 0.000 1.897 188 K HN 1.168 nan 8.250 nan 0.000 0.299 189 D N -0.045 120.429 120.400 0.124 0.000 2.807 189 D HA 0.212 4.852 4.640 -0.000 0.000 0.279 189 D C -1.038 175.323 176.300 0.102 0.000 1.247 189 D CA 0.183 54.262 54.000 0.132 0.000 0.749 189 D CB 1.083 41.945 40.800 0.105 0.000 1.264 189 D HN 0.332 nan 8.370 nan 0.000 0.421 190 S N -0.252 115.524 115.700 0.127 0.000 2.669 190 S HA 0.776 5.246 4.470 -0.000 0.000 0.270 190 S C 0.117 174.760 174.600 0.071 0.000 1.225 190 S CA -0.452 57.812 58.200 0.108 0.000 0.991 190 S CB 1.484 64.790 63.200 0.176 0.000 0.987 190 S HN 0.745 nan 8.310 nan 0.000 0.552 191 c N -0.341 118.307 118.600 0.079 0.000 3.316 191 c HA 0.530 5.100 4.570 -0.000 0.000 0.360 191 c C -1.328 172.845 174.090 0.138 0.000 1.560 191 c CA -0.515 55.862 56.329 0.080 0.000 1.229 191 c CB 0.876 43.411 42.510 0.041 0.000 1.823 191 c HN 1.001 nan 8.230 nan 0.000 0.440 192 Q N 0.735 120.633 119.800 0.163 0.000 2.269 192 Q HA 0.410 4.750 4.340 -0.000 0.000 0.300 192 Q C 0.961 177.182 176.000 0.368 0.000 1.070 192 Q CA 2.177 58.129 55.803 0.247 0.000 0.957 192 Q CB 0.137 29.034 28.738 0.266 0.000 1.131 192 Q HN 1.516 nan 8.270 nan 0.000 0.377 193 G N 2.545 111.551 108.800 0.342 0.000 2.218 193 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 193 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 193 G C 0.453 175.596 174.900 0.405 0.000 0.994 193 G CA 0.114 45.466 45.100 0.420 0.000 0.637 193 G HN 0.609 nan 8.290 nan 0.000 0.505 194 D N 0.830 121.398 120.400 0.281 0.000 2.366 194 D HA 0.232 4.872 4.640 -0.000 0.000 0.205 194 D C 1.386 177.788 176.300 0.170 0.000 1.022 194 D CA 0.608 54.738 54.000 0.216 0.000 0.868 194 D CB 0.196 41.091 40.800 0.158 0.000 0.953 194 D HN 0.306 nan 8.370 nan 0.000 0.514 195 S N -0.478 115.324 115.700 0.170 0.000 2.571 195 S HA 0.228 4.698 4.470 -0.000 0.000 0.298 195 S C 1.562 176.177 174.600 0.025 0.000 1.280 195 S CA 1.099 59.380 58.200 0.135 0.000 1.052 195 S CB 0.632 63.980 63.200 0.246 0.000 0.799 195 S HN 0.506 nan 8.310 nan 0.000 0.501 196 G N 2.314 111.111 108.800 -0.004 0.000 2.253 196 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 196 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 196 G C 0.486 175.413 174.900 0.044 0.000 0.998 196 G CA 0.148 45.230 45.100 -0.029 0.000 0.621 196 G HN 1.175 nan 8.290 nan 0.000 0.524 197 G N 1.143 109.992 108.800 0.081 0.000 2.664 197 G HA2 0.511 4.471 3.960 -0.000 0.000 0.242 197 G HA3 0.511 4.471 3.960 -0.000 0.000 0.242 197 G C -1.675 173.289 174.900 0.107 0.000 1.225 197 G CA 0.053 45.209 45.100 0.094 0.000 0.849 197 G HN 0.422 nan 8.290 nan 0.000 0.581 198 P HA 0.315 nan 4.420 nan 0.000 0.282 198 P C -0.828 176.508 177.300 0.061 0.000 1.249 198 P CA -0.414 62.756 63.100 0.116 0.000 0.806 198 P CB 1.918 33.754 31.700 0.226 0.000 0.984 199 V N 3.680 123.605 119.914 0.019 0.000 2.357 199 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 199 V C 0.175 176.256 176.094 -0.021 0.000 1.015 199 V CA -0.647 61.621 62.300 -0.053 0.000 0.827 199 V CB 1.709 33.454 31.823 -0.130 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 4.019 123.917 119.914 -0.027 0.000 2.394 200 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 200 V C -0.066 175.999 176.094 -0.049 0.000 1.031 200 V CA -0.316 61.946 62.300 -0.064 0.000 0.881 200 V CB 1.489 33.257 31.823 -0.091 0.000 0.982 200 V HN 0.939 nan 8.190 nan 0.000 0.451 201 c N 3.105 121.666 118.600 -0.065 0.000 2.322 201 c HA 0.527 5.097 4.570 -0.000 0.000 0.324 201 c C 0.848 174.902 174.090 -0.060 0.000 1.249 201 c CA -0.821 55.470 56.329 -0.063 0.000 1.453 201 c CB 0.088 42.544 42.510 -0.090 0.000 2.145 201 c HN 1.021 nan 8.230 nan 0.000 0.466 202 S N 1.621 117.295 115.700 -0.042 0.000 3.711 202 S HA -0.103 4.367 4.470 -0.000 0.000 0.374 202 S C 1.195 175.770 174.600 -0.043 0.000 0.969 202 S CA 1.368 59.546 58.200 -0.036 0.000 1.198 202 S CB -1.457 61.719 63.200 -0.040 0.000 0.903 202 S HN 2.376 nan 8.310 nan 0.000 0.493 203 G N -0.483 108.288 108.800 -0.048 0.000 2.187 203 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 203 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 203 G C 0.044 174.883 174.900 -0.101 0.000 1.000 203 G CA 1.088 46.148 45.100 -0.067 0.000 0.718 203 G HN 0.597 nan 8.290 nan 0.000 0.519 210 Q N 2.206 122.016 119.800 0.018 0.000 2.378 210 Q HA 0.501 4.841 4.340 -0.000 0.000 0.216 210 Q C 0.603 176.756 176.000 0.254 0.000 0.892 210 Q CA 0.801 56.636 55.803 0.054 0.000 0.931 210 Q CB 1.859 30.549 28.738 -0.080 0.000 1.086 210 Q HN 0.746 nan 8.270 nan 0.000 0.528 211 G N 0.187 109.146 108.800 0.264 0.000 2.672 211 G HA2 0.699 4.659 3.960 -0.000 0.000 0.292 211 G HA3 0.699 4.659 3.960 -0.000 0.000 0.292 211 G C -1.310 173.694 174.900 0.174 0.000 1.375 211 G CA -0.536 44.763 45.100 0.332 0.000 0.890 211 G HN 0.020 nan 8.290 nan 0.000 0.476 212 I N 0.780 121.459 120.570 0.183 0.000 2.499 212 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 212 I C -0.034 176.228 176.117 0.241 0.000 1.048 212 I CA -1.026 60.371 61.300 0.162 0.000 1.062 212 I CB 2.351 40.408 38.000 0.096 0.000 1.238 212 I HN 0.150 nan 8.210 nan 0.000 0.426 213 V N 5.035 125.113 119.914 0.273 0.000 2.557 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.301 213 V C 0.806 176.951 176.094 0.084 0.000 1.026 213 V CA 0.883 63.319 62.300 0.225 0.000 1.137 213 V CB 0.854 32.800 31.823 0.205 0.000 0.917 213 V HN 0.985 nan 8.190 nan 0.000 0.484 214 S N 4.661 120.314 115.700 -0.078 0.000 3.597 214 S HA 0.375 4.845 4.470 -0.000 0.000 0.206 214 S C -0.099 174.605 174.600 0.173 0.000 0.948 214 S CA 0.052 58.345 58.200 0.155 0.000 0.863 214 S CB 0.553 63.843 63.200 0.152 0.000 1.015 214 S HN 0.880 nan 8.310 nan 0.000 0.616 215 W N 0.327 121.471 121.300 -0.259 0.000 2.940 215 W HA 0.675 5.335 4.660 -0.000 0.000 0.394 215 W C -0.495 175.845 176.519 -0.298 0.000 1.155 215 W CA -0.468 56.728 57.345 -0.250 0.000 1.165 215 W CB 0.373 29.683 29.460 -0.248 0.000 1.492 215 W HN 0.728 nan 8.180 nan 0.000 0.593 216 G N 0.323 109.158 108.800 0.059 0.000 2.377 216 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 216 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 216 G C -1.789 173.233 174.900 0.204 0.000 1.547 216 G CA -0.236 44.797 45.100 -0.112 0.000 0.833 216 G HN 0.669 nan 8.290 nan 0.000 0.583 220 c N 1.032 119.667 118.600 0.059 0.000 3.206 220 c HA 0.789 5.359 4.570 -0.000 0.000 0.206 220 c C -0.436 173.681 174.090 0.045 0.000 1.836 220 c CA -0.555 55.803 56.329 0.049 0.000 1.382 220 c CB -0.958 41.574 42.510 0.038 0.000 2.405 220 c HN 0.590 nan 8.230 nan 0.000 0.516 221 Q N 0.140 119.968 119.800 0.048 0.000 2.920 221 Q HA 0.120 4.460 4.340 -0.000 0.000 0.255 221 Q C -1.374 174.643 176.000 0.028 0.000 0.976 221 Q CA -0.380 55.444 55.803 0.035 0.000 0.862 221 Q CB 0.769 29.530 28.738 0.037 0.000 1.952 221 Q HN 0.508 nan 8.270 nan 0.000 0.489 222 K N 1.872 122.282 120.400 0.017 0.000 2.448 222 K HA 0.131 4.451 4.320 -0.000 0.000 0.278 222 K C 0.288 176.878 176.600 -0.017 0.000 1.009 222 K CA 0.081 56.373 56.287 0.009 0.000 0.995 222 K CB 0.210 32.713 32.500 0.005 0.000 0.917 222 K HN 0.556 nan 8.250 nan 0.000 0.481 223 N N 1.558 120.243 118.700 -0.025 0.000 2.713 223 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 223 N C -1.056 174.358 175.510 -0.160 0.000 1.117 223 N CA 1.284 54.289 53.050 -0.076 0.000 0.770 223 N CB -0.759 37.680 38.487 -0.079 0.000 1.137 223 N HN 0.571 nan 8.380 nan 0.000 0.566 224 K N 0.304 120.646 120.400 -0.096 0.000 2.842 224 K HA 0.241 4.561 4.320 -0.000 0.000 0.176 224 K C -2.425 174.213 176.600 0.062 0.000 1.080 224 K CA -1.084 55.145 56.287 -0.097 0.000 0.954 224 K CB 2.031 34.532 32.500 0.003 0.000 1.203 224 K HN 0.063 nan 8.250 nan 0.000 0.611 225 P HA 0.038 nan 4.420 nan 0.000 0.274 225 P C 0.227 177.554 177.300 0.045 0.000 1.256 225 P CA -0.178 62.976 63.100 0.090 0.000 0.795 225 P CB 0.770 32.516 31.700 0.076 0.000 1.038 226 G N -0.256 108.530 108.800 -0.024 0.000 2.483 226 G HA2 0.416 4.376 3.960 -0.000 0.000 0.248 226 G HA3 0.416 4.376 3.960 -0.000 0.000 0.248 226 G C -0.553 173.971 174.900 -0.627 0.000 1.248 226 G CA -0.380 44.522 45.100 -0.329 0.000 0.838 226 G HN 0.338 nan 8.290 nan 0.000 0.566 227 V N 1.944 121.172 119.914 -1.144 0.000 2.513 227 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 227 V C -0.895 174.434 176.094 -1.275 0.000 1.035 227 V CA -0.573 61.015 62.300 -1.187 0.000 0.889 227 V CB 0.944 31.626 31.823 -1.902 0.000 0.988 227 V HN 0.651 nan 8.190 nan 0.000 0.440 228 Y N 0.590 120.464 120.300 -0.711 0.000 2.545 228 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 228 Y C 0.707 176.320 175.900 -0.477 0.000 1.002 228 Y CA -0.912 56.802 58.100 -0.644 0.000 1.039 228 Y CB 1.886 39.775 38.460 -0.952 0.000 1.271 228 Y HN 0.524 nan 8.280 nan 0.000 0.467 229 T N 2.150 116.691 114.554 -0.022 0.000 2.901 229 T HA 0.077 4.427 4.350 -0.000 0.000 0.301 229 T C -0.024 174.836 174.700 0.265 0.000 1.012 229 T CA -0.500 61.667 62.100 0.111 0.000 1.135 229 T CB 0.231 69.149 68.868 0.083 0.000 0.936 229 T HN 0.377 nan 8.240 nan 0.000 0.539 230 K N 3.768 124.405 120.400 0.394 0.000 2.183 230 K HA 0.223 4.543 4.320 -0.000 0.000 0.272 230 K C 1.088 177.929 176.600 0.403 0.000 1.113 230 K CA -0.339 56.242 56.287 0.490 0.000 0.949 230 K CB -0.137 32.592 32.500 0.381 0.000 1.365 230 K HN 0.393 nan 8.250 nan 0.000 0.420 231 V N 3.057 123.193 119.914 0.369 0.000 2.332 231 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 231 V C 2.376 178.618 176.094 0.246 0.000 1.055 231 V CA 1.980 64.480 62.300 0.334 0.000 1.038 231 V CB -1.096 30.860 31.823 0.222 0.000 0.651 231 V HN 1.006 nan 8.190 nan 0.000 0.450 232 c N 0.564 119.244 118.600 0.133 0.000 2.400 232 c HA -0.125 4.445 4.570 -0.000 0.000 0.291 232 c C 2.153 176.253 174.090 0.017 0.000 1.372 232 c CA 0.883 57.245 56.329 0.055 0.000 1.800 232 c CB -1.810 40.700 42.510 0.000 0.000 1.869 232 c HN 0.590 nan 8.230 nan 0.000 0.533 233 N N -0.413 118.269 118.700 -0.030 0.000 2.412 233 N HA 0.107 4.847 4.740 -0.000 0.000 0.184 233 N C 0.527 175.787 175.510 -0.417 0.000 1.101 233 N CA 0.765 53.659 53.050 -0.261 0.000 0.881 233 N CB -0.252 37.974 38.487 -0.437 0.000 0.969 233 N HN 0.773 nan 8.380 nan 0.000 0.459 234 Y N -1.236 119.135 120.300 0.118 0.000 2.588 234 Y HA 0.274 4.824 4.550 -0.000 0.000 0.247 234 Y C 1.711 177.755 175.900 0.240 0.000 1.157 234 Y CA -0.293 57.935 58.100 0.214 0.000 1.215 234 Y CB 0.222 38.832 38.460 0.251 0.000 1.245 234 Y HN -0.220 nan 8.280 nan 0.000 0.534 235 V N -0.496 119.556 119.914 0.231 0.000 2.324 235 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 235 V C 2.463 178.631 176.094 0.123 0.000 1.060 235 V CA 2.492 64.881 62.300 0.149 0.000 1.042 235 V CB -0.669 31.199 31.823 0.075 0.000 0.650 235 V HN 0.505 nan 8.190 nan 0.000 0.450 236 S N -1.535 114.242 115.700 0.129 0.000 2.368 236 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 236 S C 1.655 176.336 174.600 0.136 0.000 1.030 236 S CA 1.867 60.127 58.200 0.099 0.000 0.999 236 S CB -0.481 62.774 63.200 0.093 0.000 0.844 236 S HN 0.737 nan 8.310 nan 0.000 0.459 237 W N 1.890 123.235 121.300 0.074 0.000 2.358 237 W HA 0.007 4.667 4.660 0.000 0.000 0.303 237 W C 1.721 178.248 176.519 0.013 0.000 1.208 237 W CA 1.323 58.716 57.345 0.081 0.000 1.274 237 W CB -0.467 29.133 29.460 0.233 0.000 1.138 237 W HN 0.297 nan 8.180 nan 0.000 0.515 238 I N 0.785 121.357 120.570 0.002 0.000 2.142 238 I HA -0.345 3.825 4.170 -0.000 0.000 0.240 238 I C 2.434 178.321 176.117 -0.384 0.000 1.078 238 I CA 1.751 62.882 61.300 -0.281 0.000 1.343 238 I CB -0.694 37.293 38.000 -0.021 0.000 1.046 238 I HN -0.070 nan 8.210 nan 0.000 0.405 239 K N 0.516 120.786 120.400 -0.216 0.000 2.032 239 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 239 K C 2.162 178.601 176.600 -0.268 0.000 1.048 239 K CA 1.450 57.605 56.287 -0.220 0.000 0.927 239 K CB -0.220 32.212 32.500 -0.114 0.000 0.712 239 K HN 0.427 nan 8.250 nan 0.000 0.441 240 Q N -0.053 119.608 119.800 -0.233 0.000 2.119 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 240 Q C 2.067 177.873 176.000 -0.323 0.000 0.972 240 Q CA 1.463 57.136 55.803 -0.217 0.000 0.847 240 Q CB -0.151 28.508 28.738 -0.132 0.000 0.903 240 Q HN 0.325 nan 8.270 nan 0.000 0.433 241 T N 1.587 115.825 114.554 -0.527 0.000 2.777 241 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 241 T C 1.938 176.259 174.700 -0.632 0.000 1.040 241 T CA 0.816 62.545 62.100 -0.619 0.000 1.141 241 T CB -0.122 68.139 68.868 -1.012 0.000 0.868 241 T HN 0.195 nan 8.240 nan 0.000 0.444 242 I N 1.275 121.339 120.570 -0.843 0.000 2.286 242 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 242 I C 2.823 178.675 176.117 -0.442 0.000 1.115 242 I CA 0.982 61.638 61.300 -1.073 0.000 1.392 242 I CB -0.378 36.947 38.000 -1.124 0.000 1.065 242 I HN 0.195 nan 8.210 nan 0.000 0.418 243 A N -0.328 122.308 122.820 -0.306 0.000 2.014 243 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 243 A C 2.324 179.855 177.584 -0.088 0.000 1.163 243 A CA 1.576 53.523 52.037 -0.150 0.000 0.652 243 A CB -0.333 18.590 19.000 -0.129 0.000 0.808 243 A HN 0.369 nan 8.150 nan 0.000 0.449 244 S N 0.022 115.655 115.700 -0.111 0.000 2.548 244 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 244 S C 0.544 175.147 174.600 0.005 0.000 0.976 244 S CA -0.319 57.850 58.200 -0.052 0.000 0.908 244 S CB -0.059 63.099 63.200 -0.069 0.000 0.781 244 S HN 0.600 nan 8.310 nan 0.000 0.519 1221 A N 0.000 122.852 122.820 0.053 0.000 2.254 1221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1221 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1221 A CB 0.000 19.024 19.000 0.040 0.000 0.831 1221 A HN 0.000 nan 8.150 nan 0.000 0.486