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 1eb2_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 ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP 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 0.000 176.121 176.117 0.006 0.000 1.063 16 I CA 0.000 61.307 61.300 0.013 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 3.641 123.569 119.914 0.024 0.000 2.435 17 V HA 0.698 4.816 4.120 -0.003 0.000 0.290 17 V C 1.080 177.184 176.094 0.017 0.000 1.030 17 V CA 0.354 62.663 62.300 0.015 0.000 0.881 17 V CB 1.370 33.206 31.823 0.022 0.000 0.983 17 V HN 1.148 nan 8.190 nan 0.000 0.445 18 G N 3.462 112.265 108.800 0.005 0.000 2.198 18 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.260 18 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.260 18 G C 0.427 175.341 174.900 0.023 0.000 1.025 18 G CA 0.373 45.474 45.100 0.001 0.000 0.769 18 G HN 1.320 nan 8.290 nan 0.000 0.507 19 G N -0.825 107.993 108.800 0.029 0.000 3.008 19 G HA2 0.926 4.884 3.960 -0.003 0.000 0.181 19 G HA3 0.926 4.884 3.960 -0.003 0.000 0.181 19 G C -0.379 174.595 174.900 0.124 0.000 1.309 19 G CA -0.435 44.705 45.100 0.066 0.000 1.009 19 G HN 1.234 nan 8.290 nan 0.000 0.584 20 Y N -3.097 117.185 120.300 -0.031 0.000 2.644 20 Y HA 0.676 5.224 4.550 -0.003 0.000 0.338 20 Y C -0.167 175.706 175.900 -0.043 0.000 1.119 20 Y CA -1.312 56.769 58.100 -0.032 0.000 1.060 20 Y CB 0.714 39.158 38.460 -0.027 0.000 1.294 20 Y HN 0.382 nan 8.280 nan 0.000 0.472 21 T N 1.556 116.154 114.554 0.072 0.000 2.784 21 T HA 0.041 4.389 4.350 -0.003 0.000 0.291 21 T C 0.820 175.530 174.700 0.017 0.000 0.942 21 T CA -0.151 61.945 62.100 -0.008 0.000 1.161 21 T CB 0.059 68.951 68.868 0.039 0.000 0.885 21 T HN 0.881 nan 8.240 nan 0.000 0.534 22 c N 2.862 121.367 118.600 -0.157 0.000 2.413 22 c HA 0.305 4.873 4.570 -0.003 0.000 0.276 22 c C 1.714 175.817 174.090 0.022 0.000 1.236 22 c CA 0.500 56.768 56.329 -0.101 0.000 1.735 22 c CB -1.639 40.743 42.510 -0.214 0.000 2.031 22 c HN 1.239 nan 8.230 nan 0.000 0.474 23 G N -0.844 107.954 108.800 -0.004 0.000 2.742 23 G HA2 0.418 4.376 3.960 -0.003 0.000 0.686 23 G HA3 0.418 4.376 3.960 -0.003 0.000 0.686 23 G C -0.517 174.381 174.900 -0.003 0.000 1.220 23 G CA -0.480 44.629 45.100 0.016 0.000 0.783 23 G HN 1.037 nan 8.290 nan 0.000 0.646 24 A N 1.434 124.261 122.820 0.012 0.000 2.545 24 A HA 0.519 4.837 4.320 -0.003 0.000 0.253 24 A C 1.355 178.945 177.584 0.009 0.000 1.074 24 A CA 1.195 53.243 52.037 0.019 0.000 0.760 24 A CB -0.610 18.408 19.000 0.030 0.000 1.005 24 A HN 2.170 nan 8.150 nan 0.000 0.506 25 N N 0.563 119.266 118.700 0.004 0.000 2.714 25 N HA -0.234 4.504 4.740 -0.003 0.000 0.250 25 N C 0.793 176.284 175.510 -0.031 0.000 1.117 25 N CA 1.292 54.336 53.050 -0.009 0.000 0.719 25 N CB -1.579 36.915 38.487 0.012 0.000 1.081 25 N HN 0.949 nan 8.380 nan 0.000 0.557 26 T N -4.474 110.052 114.554 -0.047 0.000 3.088 26 T HA 0.171 4.519 4.350 -0.003 0.000 0.259 26 T C 0.601 175.247 174.700 -0.091 0.000 1.122 26 T CA 0.442 62.519 62.100 -0.040 0.000 1.095 26 T CB 0.430 69.290 68.868 -0.014 0.000 0.930 26 T HN 0.063 nan 8.240 nan 0.000 0.508 27 V N 3.535 123.328 119.914 -0.201 0.000 2.260 27 V HA 0.306 4.424 4.120 -0.003 0.000 0.263 27 V C -1.775 174.005 176.094 -0.525 0.000 1.036 27 V CA -1.601 60.425 62.300 -0.455 0.000 0.874 27 V CB 1.155 32.662 31.823 -0.526 0.000 1.116 27 V HN 0.184 nan 8.190 nan 0.000 0.454 28 P HA -0.083 nan 4.420 nan 0.000 0.237 28 P C 0.931 178.198 177.300 -0.056 0.000 1.178 28 P CA 0.840 63.872 63.100 -0.113 0.000 0.766 28 P CB 0.027 31.733 31.700 0.010 0.000 0.876 29 Y N -1.260 119.065 120.300 0.043 0.000 2.482 29 Y HA 0.348 4.896 4.550 -0.003 0.000 0.270 29 Y C 1.160 177.099 175.900 0.064 0.000 1.152 29 Y CA -0.986 57.145 58.100 0.052 0.000 1.292 29 Y CB -1.224 37.262 38.460 0.043 0.000 1.070 29 Y HN -0.141 nan 8.280 nan 0.000 0.528 30 Q N 2.846 122.519 119.800 -0.211 0.000 2.293 30 Q HA 0.422 4.760 4.340 -0.003 0.000 0.263 30 Q C -0.406 175.676 176.000 0.137 0.000 1.002 30 Q CA -0.490 55.274 55.803 -0.066 0.000 0.910 30 Q CB 1.091 29.668 28.738 -0.269 0.000 1.185 30 Q HN 0.351 nan 8.270 nan 0.000 0.401 31 V N 0.895 120.930 119.914 0.202 0.000 3.103 31 V HA 0.834 4.952 4.120 -0.003 0.000 0.318 31 V C -0.575 175.692 176.094 0.288 0.000 1.114 31 V CA -0.792 61.634 62.300 0.211 0.000 1.020 31 V CB 1.916 33.801 31.823 0.102 0.000 1.085 31 V HN 0.718 nan 8.190 nan 0.000 0.446 32 S N 1.500 117.242 115.700 0.072 0.000 2.454 32 S HA 0.712 5.180 4.470 -0.003 0.000 0.306 32 S C -0.746 173.718 174.600 -0.228 0.000 1.100 32 S CA -0.762 57.405 58.200 -0.055 0.000 1.087 32 S CB 0.648 63.579 63.200 -0.448 0.000 1.019 32 S HN 0.770 nan 8.310 nan 0.000 0.480 33 L N 5.128 126.087 121.223 -0.440 0.000 2.275 33 L HA 0.547 4.885 4.340 -0.003 0.000 0.288 33 L C 0.638 177.043 176.870 -0.776 0.000 1.046 33 L CA -0.701 53.750 54.840 -0.649 0.000 0.805 33 L CB 0.993 42.502 42.059 -0.918 0.000 1.193 33 L HN 0.672 nan 8.230 nan 0.000 0.426 38 G N 0.669 109.364 108.800 -0.175 0.000 2.175 38 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.244 38 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.244 38 G C -0.158 174.835 174.900 0.155 0.000 0.982 38 G CA 0.766 45.872 45.100 0.009 0.000 0.641 38 G HN 2.105 nan 8.290 nan 0.000 0.527 39 Y N -3.264 117.005 120.300 -0.051 0.000 2.638 39 Y HA 0.632 5.184 4.550 0.004 0.000 0.334 39 Y C -0.439 175.447 175.900 -0.024 0.000 1.182 39 Y CA -1.205 56.867 58.100 -0.047 0.000 1.102 39 Y CB 0.150 38.584 38.460 -0.044 0.000 1.343 39 Y HN 0.455 nan 8.280 nan 0.000 0.463 40 H N 3.193 122.215 119.070 -0.080 0.000 2.929 40 H HA 0.260 4.813 4.556 -0.004 0.000 0.317 40 H C -0.058 175.236 175.328 -0.057 0.000 1.031 40 H CA 0.607 56.532 56.048 -0.205 0.000 1.466 40 H CB 0.512 30.123 29.762 -0.251 0.000 1.482 40 H HN 0.663 nan 8.280 nan 0.000 0.561 41 F N 1.158 120.614 119.950 -0.823 0.000 2.834 41 F HA 0.442 4.967 4.527 -0.003 0.000 0.332 41 F C -0.439 175.072 175.800 -0.482 0.000 1.056 41 F CA -0.699 57.014 58.000 -0.479 0.000 1.178 41 F CB 0.048 38.852 39.000 -0.326 0.000 1.037 41 F HN 0.472 nan 8.300 nan 0.000 0.580 42 c N 0.404 118.236 118.600 -1.281 0.000 3.292 42 c HA 0.738 5.306 4.570 -0.003 0.000 0.338 42 c C 0.564 174.435 174.090 -0.364 0.000 1.323 42 c CA -0.581 55.387 56.329 -0.602 0.000 1.232 42 c CB 1.157 43.372 42.510 -0.491 0.000 1.517 42 c HN 0.703 nan 8.230 nan 0.000 0.470 43 G N -0.186 108.605 108.800 -0.014 0.000 2.613 43 G HA2 0.840 4.798 3.960 -0.003 0.000 0.303 43 G HA3 0.840 4.798 3.960 -0.003 0.000 0.303 43 G C -0.317 174.604 174.900 0.036 0.000 1.312 43 G CA 0.160 45.344 45.100 0.140 0.000 1.036 43 G HN 1.467 nan 8.290 nan 0.000 0.513 44 G N -1.862 106.994 108.800 0.094 0.000 2.559 44 G HA2 0.520 4.478 3.960 -0.003 0.000 0.291 44 G HA3 0.520 4.478 3.960 -0.003 0.000 0.291 44 G C -1.420 173.564 174.900 0.140 0.000 1.424 44 G CA -0.308 44.839 45.100 0.078 0.000 0.786 44 G HN 0.864 nan 8.290 nan 0.000 0.485 45 S N -0.402 115.389 115.700 0.151 0.000 2.594 45 S HA 0.480 4.948 4.470 -0.003 0.000 0.296 45 S C -0.697 174.010 174.600 0.179 0.000 1.124 45 S CA -0.489 57.837 58.200 0.210 0.000 1.011 45 S CB 1.633 64.943 63.200 0.182 0.000 1.016 45 S HN 0.745 nan 8.310 nan 0.000 0.485 46 L N 5.011 126.355 121.223 0.202 0.000 2.410 46 L HA 0.414 4.752 4.340 -0.003 0.000 0.273 46 L C 0.549 177.509 176.870 0.149 0.000 1.144 46 L CA 0.418 55.358 54.840 0.167 0.000 0.863 46 L CB 0.112 42.268 42.059 0.161 0.000 1.140 46 L HN 0.814 nan 8.230 nan 0.000 0.463 47 I N 0.751 121.406 120.570 0.142 0.000 4.288 47 I HA 0.462 4.630 4.170 -0.003 0.000 0.331 47 I C -0.165 176.014 176.117 0.104 0.000 1.322 47 I CA -0.251 61.111 61.300 0.104 0.000 1.149 47 I CB 0.053 38.105 38.000 0.086 0.000 1.112 47 I HN 0.670 nan 8.210 nan 0.000 0.403 48 N N -0.105 118.682 118.700 0.145 0.000 3.308 48 N HA 0.131 4.869 4.740 -0.003 0.000 0.276 48 N C 0.400 175.993 175.510 0.138 0.000 1.533 48 N CA -0.065 53.065 53.050 0.133 0.000 0.878 48 N CB 0.530 39.097 38.487 0.133 0.000 1.566 48 N HN -0.094 nan 8.380 nan 0.000 0.546 49 S N -1.328 114.439 115.700 0.112 0.000 2.447 49 S HA -0.149 4.319 4.470 -0.003 0.000 0.233 49 S C 0.701 175.339 174.600 0.064 0.000 1.006 49 S CA 1.110 59.359 58.200 0.081 0.000 0.957 49 S CB -0.562 62.673 63.200 0.059 0.000 0.773 49 S HN 0.652 nan 8.310 nan 0.000 0.507 50 Q N -1.141 118.718 119.800 0.098 0.000 2.217 50 Q HA 0.308 4.646 4.340 -0.003 0.000 0.217 50 Q C -1.055 174.813 176.000 -0.220 0.000 0.844 50 Q CA -0.249 55.520 55.803 -0.057 0.000 0.957 50 Q CB 0.429 29.108 28.738 -0.099 0.000 1.127 50 Q HN 0.604 nan 8.270 nan 0.000 0.503 51 W N 0.247 121.553 121.300 0.011 0.000 2.915 51 W HA 0.580 5.238 4.660 -0.003 0.000 0.337 51 W C -0.929 175.604 176.519 0.023 0.000 1.102 51 W CA -0.668 56.682 57.345 0.008 0.000 1.224 51 W CB 1.563 31.018 29.460 -0.008 0.000 1.416 51 W HN -0.354 nan 8.180 nan 0.000 0.503 52 V N 3.084 123.151 119.914 0.256 0.000 2.735 52 V HA 0.533 4.651 4.120 -0.003 0.000 0.310 52 V C -0.692 175.518 176.094 0.194 0.000 1.061 52 V CA -1.116 61.289 62.300 0.175 0.000 0.913 52 V CB 1.975 33.855 31.823 0.096 0.000 1.005 52 V HN 0.283 nan 8.190 nan 0.000 0.428 53 V N 3.534 123.544 119.914 0.160 0.000 2.472 53 V HA 0.761 4.879 4.120 -0.003 0.000 0.290 53 V C 0.216 176.373 176.094 0.105 0.000 1.037 53 V CA 0.249 62.636 62.300 0.146 0.000 0.908 53 V CB 1.648 33.551 31.823 0.133 0.000 0.985 53 V HN 0.985 nan 8.190 nan 0.000 0.454 54 S N 2.918 118.668 115.700 0.082 0.000 2.880 54 S HA 0.865 5.333 4.470 -0.003 0.000 0.308 54 S C -0.711 173.879 174.600 -0.016 0.000 1.195 54 S CA 0.089 58.306 58.200 0.028 0.000 0.866 54 S CB 1.630 64.830 63.200 -0.001 0.000 1.254 54 S HN 1.123 nan 8.310 nan 0.000 0.571 55 A N 0.585 123.349 122.820 -0.094 0.000 2.310 55 A HA 0.761 5.079 4.320 -0.003 0.000 0.299 55 A C 1.177 178.625 177.584 -0.227 0.000 1.147 55 A CA 0.135 52.072 52.037 -0.166 0.000 0.818 55 A CB 0.465 19.280 19.000 -0.309 0.000 1.096 55 A HN 1.401 nan 8.150 nan 0.000 0.495 56 A N 1.039 123.677 122.820 -0.304 0.000 1.972 56 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 56 A C 1.741 179.049 177.584 -0.459 0.000 1.169 56 A CA 1.787 53.522 52.037 -0.504 0.000 0.635 56 A CB -0.998 17.338 19.000 -1.107 0.000 0.810 56 A HN 1.091 nan 8.150 nan 0.000 0.446 57 H N -2.106 116.787 119.070 -0.294 0.000 2.561 57 H HA -0.015 4.539 4.556 -0.004 0.000 0.278 57 H C 1.224 176.596 175.328 0.074 0.000 1.014 57 H CA 1.227 57.272 56.048 -0.005 0.000 1.211 57 H CB -0.588 29.255 29.762 0.135 0.000 1.365 57 H HN 0.405 nan 8.280 nan 0.000 0.594 58 c N 1.001 119.467 118.600 -0.224 0.000 2.697 58 c HA 0.087 4.655 4.570 -0.003 0.000 0.267 58 c C 0.830 174.991 174.090 0.118 0.000 1.278 58 c CA -0.704 55.627 56.329 0.002 0.000 1.708 58 c CB -2.170 40.317 42.510 -0.039 0.000 1.860 58 c HN 0.557 nan 8.230 nan 0.000 0.589 59 Y N 3.981 124.265 120.300 -0.027 0.000 2.610 59 Y HA 0.330 4.879 4.550 -0.003 0.000 0.332 59 Y C 0.467 176.336 175.900 -0.050 0.000 1.201 59 Y CA 0.590 58.678 58.100 -0.019 0.000 1.465 59 Y CB 0.129 38.567 38.460 -0.036 0.000 1.283 59 Y HN 0.485 nan 8.280 nan 0.000 0.563 60 K N 2.797 122.480 120.400 -1.194 0.000 2.625 60 K HA 0.447 4.765 4.320 -0.003 0.000 0.284 60 K C -1.374 174.636 176.600 -0.983 0.000 0.984 60 K CA -0.971 54.695 56.287 -1.035 0.000 0.865 60 K CB 1.095 33.218 32.500 -0.628 0.000 1.468 60 K HN 0.519 nan 8.250 nan 0.000 0.407 61 S N -0.456 114.898 115.700 -0.576 0.000 2.600 61 S HA 0.468 4.936 4.470 -0.003 0.000 0.265 61 S C 0.879 175.337 174.600 -0.237 0.000 1.325 61 S CA 1.126 59.148 58.200 -0.297 0.000 1.002 61 S CB 0.068 63.192 63.200 -0.127 0.000 0.921 61 S HN 1.421 nan 8.310 nan 0.000 0.554 62 G N 2.091 110.801 108.800 -0.149 0.000 2.273 62 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.280 62 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.280 62 G C 0.024 174.850 174.900 -0.123 0.000 1.047 62 G CA 0.368 45.395 45.100 -0.120 0.000 0.869 62 G HN 0.701 nan 8.290 nan 0.000 0.502 63 I N -0.086 120.417 120.570 -0.111 0.000 2.588 63 I HA 0.220 4.388 4.170 -0.003 0.000 0.283 63 I C 0.803 176.875 176.117 -0.076 0.000 1.119 63 I CA 0.142 61.407 61.300 -0.058 0.000 1.419 63 I CB 1.283 39.275 38.000 -0.012 0.000 1.394 63 I HN 0.270 nan 8.210 nan 0.000 0.562 64 Q N 5.692 125.434 119.800 -0.096 0.000 2.333 64 Q HA 0.430 4.768 4.340 -0.003 0.000 0.265 64 Q C -1.494 174.407 176.000 -0.165 0.000 0.989 64 Q CA -0.689 55.036 55.803 -0.128 0.000 0.842 64 Q CB 1.879 30.516 28.738 -0.169 0.000 1.262 64 Q HN 0.486 nan 8.270 nan 0.000 0.451 65 V N 5.034 124.878 119.914 -0.118 0.000 2.432 65 V HA 0.407 4.525 4.120 -0.003 0.000 0.275 65 V C -0.112 175.932 176.094 -0.084 0.000 1.043 65 V CA -0.324 61.912 62.300 -0.105 0.000 0.925 65 V CB 1.223 33.013 31.823 -0.054 0.000 0.985 65 V HN 0.714 nan 8.190 nan 0.000 0.466 66 R N 5.159 125.588 120.500 -0.118 0.000 2.337 66 R HA 0.636 4.974 4.340 -0.003 0.000 0.319 66 R C -1.216 175.114 176.300 0.050 0.000 0.954 66 R CA -0.590 55.487 56.100 -0.037 0.000 0.840 66 R CB 1.314 31.434 30.300 -0.300 0.000 1.164 66 R HN 0.509 nan 8.270 nan 0.000 0.472 70 E N 0.460 120.762 120.200 0.170 0.000 2.343 70 E HA 0.374 4.722 4.350 -0.003 0.000 0.269 70 E C 0.090 176.877 176.600 0.312 0.000 1.047 70 E CA -0.151 56.363 56.400 0.190 0.000 0.874 70 E CB 2.498 32.225 29.700 0.045 0.000 1.033 70 E HN 0.200 nan 8.360 nan 0.000 0.409 71 D N 0.696 121.245 120.400 0.248 0.000 3.137 71 D HA -0.067 4.571 4.640 -0.003 0.000 0.236 71 D C -0.059 176.436 176.300 0.325 0.000 1.557 71 D CA -0.115 54.048 54.000 0.272 0.000 1.305 71 D CB 0.192 41.073 40.800 0.134 0.000 1.065 71 D HN 0.246 nan 8.370 nan 0.000 0.290 72 N N 1.172 119.972 118.700 0.168 0.000 2.420 72 N HA 0.054 4.792 4.740 -0.003 0.000 0.262 72 N C 1.110 176.634 175.510 0.023 0.000 1.144 72 N CA -0.005 53.118 53.050 0.121 0.000 0.952 72 N CB 0.531 39.063 38.487 0.075 0.000 1.081 72 N HN 0.431 nan 8.380 nan 0.000 0.480 73 I N 0.264 120.761 120.570 -0.121 0.000 3.444 73 I HA 0.078 4.246 4.170 -0.003 0.000 0.287 73 I C 0.390 176.424 176.117 -0.139 0.000 1.302 73 I CA 0.368 61.492 61.300 -0.293 0.000 1.368 73 I CB -0.103 37.476 38.000 -0.702 0.000 1.048 73 I HN 0.218 nan 8.210 nan 0.000 0.487 74 N N 0.857 119.524 118.700 -0.055 0.000 2.205 74 N HA 0.264 5.002 4.740 -0.003 0.000 0.201 74 N C -0.263 175.255 175.510 0.014 0.000 1.128 74 N CA 0.263 53.304 53.050 -0.016 0.000 0.867 74 N CB 1.942 40.429 38.487 -0.001 0.000 0.996 74 N HN 0.175 nan 8.380 nan 0.000 0.503 75 V N 1.203 121.132 119.914 0.024 0.000 2.709 75 V HA 0.300 4.418 4.120 -0.003 0.000 0.308 75 V C -0.096 176.020 176.094 0.036 0.000 1.062 75 V CA -0.858 61.459 62.300 0.029 0.000 0.901 75 V CB 2.972 34.811 31.823 0.027 0.000 1.003 75 V HN -0.263 nan 8.190 nan 0.000 0.425 76 V N 4.354 124.284 119.914 0.027 0.000 2.439 76 V HA 0.205 4.324 4.120 -0.003 0.000 0.271 76 V C 0.917 177.009 176.094 -0.004 0.000 1.040 76 V CA 0.313 62.616 62.300 0.005 0.000 1.002 76 V CB 0.734 32.538 31.823 -0.032 0.000 1.000 76 V HN 1.022 nan 8.190 nan 0.000 0.477 77 E N 3.288 123.488 120.200 -0.000 0.000 2.473 77 E HA 0.412 4.760 4.350 -0.003 0.000 0.204 77 E C 0.888 177.483 176.600 -0.009 0.000 0.994 77 E CA 0.462 56.864 56.400 0.004 0.000 0.945 77 E CB 1.009 30.722 29.700 0.021 0.000 0.990 77 E HN 0.971 nan 8.360 nan 0.000 0.493 78 G N 1.216 110.001 108.800 -0.026 0.000 2.587 78 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.686 78 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.686 78 G C -0.056 174.830 174.900 -0.024 0.000 1.236 78 G CA -0.387 44.692 45.100 -0.035 0.000 0.820 78 G HN 0.062 nan 8.290 nan 0.000 0.645 79 N N -1.628 117.055 118.700 -0.029 0.000 2.946 79 N HA -0.147 4.591 4.740 -0.003 0.000 0.207 79 N C 0.502 176.004 175.510 -0.013 0.000 0.906 79 N CA 2.145 55.188 53.050 -0.012 0.000 1.035 79 N CB -0.874 37.620 38.487 0.011 0.000 0.998 79 N HN 0.910 nan 8.380 nan 0.000 0.595 80 E N 1.660 121.834 120.200 -0.044 0.000 2.398 80 E HA 0.256 4.604 4.350 -0.003 0.000 0.263 80 E C 0.180 176.720 176.600 -0.100 0.000 1.046 80 E CA 0.611 56.985 56.400 -0.043 0.000 0.908 80 E CB 0.478 30.083 29.700 -0.159 0.000 0.963 80 E HN 0.166 nan 8.360 nan 0.000 0.431 81 Q N 1.774 121.584 119.800 0.017 0.000 2.292 81 Q HA 0.388 4.726 4.340 -0.003 0.000 0.270 81 Q C -1.218 174.909 176.000 0.212 0.000 1.024 81 Q CA -0.640 55.167 55.803 0.008 0.000 0.768 81 Q CB 1.303 30.055 28.738 0.024 0.000 1.250 81 Q HN 0.361 nan 8.270 nan 0.000 0.447 82 F N 3.423 123.351 119.950 -0.037 0.000 2.361 82 F HA 0.531 5.057 4.527 -0.002 0.000 0.364 82 F C -0.046 175.726 175.800 -0.046 0.000 1.117 82 F CA -1.261 56.710 58.000 -0.047 0.000 1.071 82 F CB 0.589 39.559 39.000 -0.050 0.000 1.188 82 F HN 0.344 nan 8.300 nan 0.000 0.464 83 I N 2.117 122.760 120.570 0.121 0.000 2.447 83 I HA 0.249 4.417 4.170 -0.003 0.000 0.287 83 I C 0.040 176.152 176.117 -0.007 0.000 1.023 83 I CA -0.575 60.748 61.300 0.039 0.000 1.083 83 I CB 1.985 39.991 38.000 0.011 0.000 1.245 83 I HN 0.324 nan 8.210 nan 0.000 0.434 84 S N 3.974 119.662 115.700 -0.019 0.000 2.560 84 S HA 0.332 4.800 4.470 -0.003 0.000 0.284 84 S C 0.453 175.013 174.600 -0.068 0.000 1.327 84 S CA -0.644 57.529 58.200 -0.045 0.000 1.055 84 S CB 0.988 64.165 63.200 -0.039 0.000 0.868 84 S HN 0.693 nan 8.310 nan 0.000 0.506 85 A N 2.332 125.107 122.820 -0.076 0.000 2.488 85 A HA 0.326 4.644 4.320 -0.003 0.000 0.249 85 A C 1.297 178.825 177.584 -0.093 0.000 1.083 85 A CA -0.125 51.855 52.037 -0.094 0.000 0.768 85 A CB 0.029 18.984 19.000 -0.075 0.000 1.017 85 A HN 0.925 nan 8.150 nan 0.000 0.496 86 S N 1.853 117.476 115.700 -0.128 0.000 2.470 86 S HA 0.171 4.640 4.470 -0.003 0.000 0.222 86 S C 0.528 175.076 174.600 -0.087 0.000 1.024 86 S CA 0.451 58.588 58.200 -0.104 0.000 0.931 86 S CB -0.011 63.115 63.200 -0.123 0.000 0.791 86 S HN 0.680 nan 8.310 nan 0.000 0.513 87 K N 0.632 120.961 120.400 -0.119 0.000 2.498 87 K HA 0.611 4.929 4.320 -0.003 0.000 0.254 87 K C -1.625 174.974 176.600 -0.001 0.000 0.933 87 K CA -0.374 55.884 56.287 -0.048 0.000 0.806 87 K CB 2.336 34.800 32.500 -0.058 0.000 1.301 87 K HN -0.036 nan 8.250 nan 0.000 0.432 88 S N 2.459 118.225 115.700 0.110 0.000 2.774 88 S HA 0.436 4.904 4.470 -0.003 0.000 0.297 88 S C -0.547 174.193 174.600 0.233 0.000 1.143 88 S CA -0.660 57.656 58.200 0.195 0.000 1.090 88 S CB 0.210 63.561 63.200 0.252 0.000 1.019 88 S HN 0.407 nan 8.310 nan 0.000 0.482 89 I N 3.269 123.971 120.570 0.221 0.000 2.337 89 I HA 0.303 4.471 4.170 -0.003 0.000 0.285 89 I C -0.251 176.013 176.117 0.244 0.000 1.041 89 I CA -0.742 60.685 61.300 0.212 0.000 1.199 89 I CB 1.066 39.210 38.000 0.240 0.000 1.370 89 I HN 0.220 nan 8.210 nan 0.000 0.470 90 V N 5.726 125.712 119.914 0.120 0.000 2.583 90 V HA 0.046 4.164 4.120 -0.003 0.000 0.287 90 V C 0.803 176.982 176.094 0.142 0.000 1.051 90 V CA -0.425 61.912 62.300 0.063 0.000 1.010 90 V CB 0.762 32.526 31.823 -0.099 0.000 0.988 90 V HN 0.605 nan 8.190 nan 0.000 0.478 91 H N 7.175 126.219 119.070 -0.042 0.000 3.064 91 H HA -0.007 4.547 4.556 -0.004 0.000 0.329 91 H C -1.702 173.594 175.328 -0.052 0.000 1.020 91 H CA -0.761 55.133 56.048 -0.256 0.000 1.402 91 H CB 1.501 30.935 29.762 -0.547 0.000 1.379 91 H HN 0.416 nan 8.280 nan 0.000 0.594 92 P HA -0.061 nan 4.420 nan 0.000 0.222 92 P C 0.684 178.051 177.300 0.111 0.000 1.147 92 P CA 1.080 64.177 63.100 -0.006 0.000 0.790 92 P CB 0.408 32.077 31.700 -0.052 0.000 0.780 93 S N -2.553 113.327 115.700 0.301 0.000 2.572 93 S HA 0.076 4.544 4.470 -0.003 0.000 0.228 93 S C 0.237 174.936 174.600 0.164 0.000 0.963 93 S CA -0.523 57.804 58.200 0.210 0.000 0.939 93 S CB -0.877 62.437 63.200 0.190 0.000 0.804 93 S HN 0.125 nan 8.310 nan 0.000 0.480 94 Y N 4.052 124.398 120.300 0.078 0.000 2.717 94 Y HA 0.168 4.715 4.550 -0.004 0.000 0.330 94 Y C 0.122 176.016 175.900 -0.012 0.000 1.217 94 Y CA -0.316 57.783 58.100 -0.003 0.000 1.506 94 Y CB 0.191 38.654 38.460 0.005 0.000 1.268 94 Y HN 0.075 nan 8.280 nan 0.000 0.561 95 N N 3.612 121.919 118.700 -0.655 0.000 2.483 95 N HA 0.085 4.823 4.740 -0.003 0.000 0.267 95 N C 0.100 175.067 175.510 -0.906 0.000 0.998 95 N CA 0.201 52.886 53.050 -0.609 0.000 0.918 95 N CB 1.477 39.785 38.487 -0.299 0.000 1.215 95 N HN 0.752 nan 8.380 nan 0.000 0.500 96 S N 2.910 118.107 115.700 -0.838 0.000 2.481 96 S HA -0.051 4.417 4.470 -0.003 0.000 0.231 96 S C 1.004 175.421 174.600 -0.305 0.000 0.996 96 S CA 0.677 58.550 58.200 -0.545 0.000 0.942 96 S CB -0.212 62.867 63.200 -0.202 0.000 0.768 96 S HN 0.643 nan 8.310 nan 0.000 0.520 97 N N 1.539 120.069 118.700 -0.284 0.000 2.250 97 N HA -0.014 4.724 4.740 -0.003 0.000 0.181 97 N C 1.787 177.135 175.510 -0.271 0.000 1.017 97 N CA 1.531 54.447 53.050 -0.224 0.000 0.866 97 N CB -0.204 38.177 38.487 -0.176 0.000 0.985 97 N HN 0.720 nan 8.380 nan 0.000 0.429 98 T N -2.026 112.355 114.554 -0.287 0.000 3.014 98 T HA 0.279 4.628 4.350 -0.003 0.000 0.250 98 T C 0.846 175.339 174.700 -0.345 0.000 1.060 98 T CA -0.160 61.761 62.100 -0.299 0.000 1.040 98 T CB 0.078 68.828 68.868 -0.197 0.000 0.971 98 T HN 0.129 nan 8.240 nan 0.000 0.497 99 L N 0.535 121.582 121.223 -0.292 0.000 4.560 99 L HA -0.173 4.165 4.340 -0.003 0.000 0.415 99 L C 0.340 177.223 176.870 0.021 0.000 1.123 99 L CA 0.128 54.900 54.840 -0.114 0.000 0.991 99 L CB -2.406 39.513 42.059 -0.234 0.000 2.127 99 L HN 0.550 nan 8.230 nan 0.000 0.765 100 N N 1.670 120.339 118.700 -0.052 0.000 2.492 100 N HA 0.037 4.775 4.740 -0.003 0.000 0.262 100 N C 0.481 176.025 175.510 0.056 0.000 1.202 100 N CA 0.201 53.260 53.050 0.015 0.000 0.926 100 N CB 0.314 38.783 38.487 -0.029 0.000 1.078 100 N HN 0.289 nan 8.380 nan 0.000 0.454 101 N N 1.858 120.590 118.700 0.054 0.000 2.756 101 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 101 N C -1.342 174.149 175.510 -0.032 0.000 1.062 101 N CA 0.587 53.581 53.050 -0.094 0.000 0.696 101 N CB -1.027 37.301 38.487 -0.264 0.000 0.946 101 N HN 0.662 nan 8.380 nan 0.000 0.548 102 D N 1.336 121.756 120.400 0.034 0.000 2.558 102 D HA 0.439 5.077 4.640 -0.003 0.000 0.221 102 D C -0.030 176.193 176.300 -0.129 0.000 1.143 102 D CA -0.024 54.015 54.000 0.065 0.000 1.010 102 D CB -0.151 40.788 40.800 0.233 0.000 1.068 102 D HN 0.493 nan 8.370 nan 0.000 0.511 103 I N 1.930 122.352 120.570 -0.246 0.000 2.752 103 I HA 0.433 4.601 4.170 -0.003 0.000 0.295 103 I C -1.823 174.250 176.117 -0.074 0.000 1.219 103 I CA -0.900 60.271 61.300 -0.215 0.000 1.030 103 I CB 1.820 39.552 38.000 -0.446 0.000 1.259 103 I HN 0.131 nan 8.210 nan 0.000 0.423 104 M N 7.568 127.201 119.600 0.054 0.000 2.484 104 M HA 0.557 5.035 4.480 -0.003 0.000 0.289 104 M C -2.267 174.180 176.300 0.246 0.000 1.206 104 M CA -0.611 54.785 55.300 0.160 0.000 0.892 104 M CB 2.333 34.980 32.600 0.078 0.000 1.712 104 M HN 0.533 nan 8.290 nan 0.000 0.462 105 L N 4.884 126.296 121.223 0.316 0.000 2.322 105 L HA 0.618 4.956 4.340 -0.003 0.000 0.281 105 L C -1.190 175.877 176.870 0.328 0.000 1.014 105 L CA -0.569 54.468 54.840 0.329 0.000 0.815 105 L CB 2.072 44.304 42.059 0.288 0.000 1.247 105 L HN 0.668 nan 8.230 nan 0.000 0.421 106 I N 3.444 124.170 120.570 0.260 0.000 2.406 106 I HA 0.326 4.495 4.170 -0.003 0.000 0.290 106 I C -0.189 175.811 176.117 -0.196 0.000 0.999 106 I CA -0.539 60.799 61.300 0.063 0.000 1.124 106 I CB 1.821 39.837 38.000 0.025 0.000 1.289 106 I HN 0.482 nan 8.210 nan 0.000 0.441 107 K N 6.880 126.940 120.400 -0.567 0.000 2.201 107 K HA 0.564 4.882 4.320 -0.003 0.000 0.278 107 K C -0.930 175.348 176.600 -0.537 0.000 1.027 107 K CA -0.546 55.078 56.287 -1.104 0.000 0.909 107 K CB 0.954 32.662 32.500 -1.319 0.000 1.062 107 K HN 0.536 nan 8.250 nan 0.000 0.465 108 L N 4.336 125.286 121.223 -0.454 0.000 2.395 108 L HA 0.196 4.534 4.340 -0.003 0.000 0.269 108 L C 1.557 178.302 176.870 -0.209 0.000 1.133 108 L CA -0.241 54.455 54.840 -0.241 0.000 0.812 108 L CB 1.008 42.973 42.059 -0.156 0.000 1.125 108 L HN 0.784 nan 8.230 nan 0.000 0.452 109 K N 0.989 121.308 120.400 -0.134 0.000 2.097 109 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 109 K C 0.452 177.004 176.600 -0.081 0.000 1.049 109 K CA 1.104 57.331 56.287 -0.100 0.000 0.933 109 K CB 0.261 32.721 32.500 -0.067 0.000 0.717 109 K HN 0.766 nan 8.250 nan 0.000 0.442 110 S N -1.122 114.537 115.700 -0.069 0.000 2.599 110 S HA 0.674 5.142 4.470 -0.003 0.000 0.287 110 S C -0.746 173.826 174.600 -0.047 0.000 1.105 110 S CA -0.979 57.192 58.200 -0.048 0.000 0.899 110 S CB 1.865 65.048 63.200 -0.029 0.000 1.100 110 S HN 0.210 nan 8.310 nan 0.000 0.482 111 A N 1.220 124.023 122.820 -0.029 0.000 2.477 111 A HA 0.640 4.958 4.320 -0.003 0.000 0.246 111 A C 0.803 178.385 177.584 -0.004 0.000 1.078 111 A CA -0.011 52.018 52.037 -0.014 0.000 0.770 111 A CB -0.673 18.330 19.000 0.005 0.000 1.011 111 A HN 1.627 nan 8.150 nan 0.000 0.494 112 A N 2.381 125.205 122.820 0.006 0.000 2.366 112 A HA 0.530 4.849 4.320 -0.003 0.000 0.249 112 A C 0.752 178.348 177.584 0.020 0.000 1.084 112 A CA 0.224 52.271 52.037 0.017 0.000 0.794 112 A CB -0.113 18.906 19.000 0.031 0.000 1.034 112 A HN 1.533 nan 8.150 nan 0.000 0.491 113 S N 1.257 116.967 115.700 0.017 0.000 2.475 113 S HA 0.575 5.043 4.470 -0.003 0.000 0.281 113 S C -0.358 174.257 174.600 0.026 0.000 1.198 113 S CA -0.615 57.596 58.200 0.018 0.000 1.063 113 S CB 0.429 63.635 63.200 0.009 0.000 0.972 113 S HN 0.494 nan 8.310 nan 0.000 0.486 114 L N 3.836 125.077 121.223 0.030 0.000 2.312 114 L HA 0.533 4.871 4.340 -0.003 0.000 0.281 114 L C 0.323 177.212 176.870 0.031 0.000 1.070 114 L CA -0.481 54.381 54.840 0.037 0.000 0.805 114 L CB 0.482 42.567 42.059 0.044 0.000 1.174 114 L HN 0.928 nan 8.230 nan 0.000 0.434 115 N N -0.687 118.033 118.700 0.033 0.000 3.621 115 N HA 0.188 4.926 4.740 -0.003 0.000 0.345 115 N C 0.367 175.897 175.510 0.033 0.000 1.646 115 N CA -0.200 52.867 53.050 0.028 0.000 0.731 115 N CB 0.487 38.987 38.487 0.021 0.000 2.435 115 N HN 0.316 nan 8.380 nan 0.000 0.613 116 S N -1.250 114.467 115.700 0.028 0.000 2.496 116 S HA 0.102 4.570 4.470 -0.003 0.000 0.224 116 S C 1.218 175.837 174.600 0.031 0.000 0.996 116 S CA 0.222 58.441 58.200 0.031 0.000 0.927 116 S CB -0.341 62.874 63.200 0.025 0.000 0.774 116 S HN 0.481 nan 8.310 nan 0.000 0.524 117 R N -0.011 120.506 120.500 0.027 0.000 2.290 117 R HA 0.343 4.681 4.340 -0.003 0.000 0.197 117 R C -0.673 175.646 176.300 0.032 0.000 0.913 117 R CA 0.207 56.321 56.100 0.025 0.000 1.040 117 R CB 0.678 30.991 30.300 0.022 0.000 0.992 117 R HN 0.269 nan 8.270 nan 0.000 0.500 118 V N 1.088 121.026 119.914 0.041 0.000 2.462 118 V HA 0.583 4.701 4.120 -0.003 0.000 0.288 118 V C -0.845 175.289 176.094 0.067 0.000 1.020 118 V CA -0.704 61.629 62.300 0.054 0.000 0.857 118 V CB 1.404 33.258 31.823 0.050 0.000 1.013 118 V HN 0.183 nan 8.190 nan 0.000 0.431 119 A N 3.412 126.288 122.820 0.094 0.000 2.556 119 A HA 0.950 5.268 4.320 -0.003 0.000 0.294 119 A C -0.110 177.564 177.584 0.149 0.000 1.091 119 A CA -0.305 51.797 52.037 0.108 0.000 0.704 119 A CB 2.059 21.123 19.000 0.107 0.000 1.300 119 A HN 0.984 nan 8.150 nan 0.000 0.406 120 S N 0.025 115.797 115.700 0.120 0.000 2.617 120 S HA 0.662 5.130 4.470 -0.003 0.000 0.269 120 S C -0.241 174.412 174.600 0.089 0.000 1.292 120 S CA -0.287 57.983 58.200 0.117 0.000 1.010 120 S CB 0.961 64.211 63.200 0.084 0.000 0.944 120 S HN 1.362 nan 8.310 nan 0.000 0.536 121 I N 1.783 122.365 120.570 0.021 0.000 2.404 121 I HA 0.479 4.647 4.170 -0.003 0.000 0.293 121 I C 0.247 176.309 176.117 -0.091 0.000 0.992 121 I CA -0.215 60.997 61.300 -0.147 0.000 1.149 121 I CB 1.789 39.468 38.000 -0.535 0.000 1.315 121 I HN 0.918 nan 8.210 nan 0.000 0.446 122 S N 6.968 122.618 115.700 -0.083 0.000 2.572 122 S HA 0.394 4.862 4.470 -0.003 0.000 0.279 122 S C -0.035 174.535 174.600 -0.050 0.000 1.341 122 S CA -0.412 57.760 58.200 -0.048 0.000 1.043 122 S CB 0.212 63.390 63.200 -0.037 0.000 0.887 122 S HN 0.585 nan 8.310 nan 0.000 0.516 123 L N 4.412 125.622 121.223 -0.021 0.000 2.439 123 L HA 0.433 4.771 4.340 -0.003 0.000 0.261 123 L C -1.818 175.049 176.870 -0.005 0.000 1.153 123 L CA -2.226 52.613 54.840 -0.002 0.000 0.808 123 L CB 0.499 42.569 42.059 0.017 0.000 1.126 123 L HN 0.572 nan 8.230 nan 0.000 0.460 124 P HA 0.139 nan 4.420 nan 0.000 0.275 124 P C -0.675 176.625 177.300 -0.001 0.000 1.228 124 P CA -0.368 62.730 63.100 -0.005 0.000 0.786 124 P CB 0.740 32.440 31.700 0.001 0.000 0.927 128 c N 1.857 120.430 118.600 -0.045 0.000 2.656 128 c HA 0.803 5.371 4.570 -0.003 0.000 0.391 128 c C 1.493 175.522 174.090 -0.102 0.000 1.300 128 c CA 0.346 56.633 56.329 -0.071 0.000 2.302 128 c CB -0.174 42.297 42.510 -0.064 0.000 2.655 128 c HN 1.118 nan 8.230 nan 0.000 0.656 129 A N 2.109 124.829 122.820 -0.166 0.000 2.264 129 A HA 0.720 5.038 4.320 -0.003 0.000 0.304 129 A C 0.312 177.789 177.584 -0.179 0.000 1.100 129 A CA -0.140 51.790 52.037 -0.178 0.000 0.839 129 A CB 0.420 19.276 19.000 -0.239 0.000 1.121 129 A HN 1.088 nan 8.150 nan 0.000 0.496 133 G N 0.766 109.534 108.800 -0.054 0.000 2.225 133 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.254 133 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.254 133 G C 0.563 175.432 174.900 -0.052 0.000 0.988 133 G CA 0.753 45.825 45.100 -0.048 0.000 0.625 133 G HN 1.722 nan 8.290 nan 0.000 0.527 134 T N 2.773 117.286 114.554 -0.069 0.000 2.930 134 T HA 0.422 4.770 4.350 -0.003 0.000 0.306 134 T C 0.359 175.024 174.700 -0.059 0.000 1.045 134 T CA 0.207 62.268 62.100 -0.066 0.000 1.134 134 T CB 1.112 69.925 68.868 -0.093 0.000 0.961 134 T HN 0.310 nan 8.240 nan 0.000 0.545 135 Q N 1.337 121.115 119.800 -0.036 0.000 2.261 135 Q HA 0.426 4.764 4.340 -0.003 0.000 0.252 135 Q C -0.579 175.410 176.000 -0.017 0.000 0.915 135 Q CA -0.244 55.548 55.803 -0.018 0.000 0.915 135 Q CB 1.306 30.049 28.738 0.009 0.000 1.204 135 Q HN 0.706 nan 8.270 nan 0.000 0.421 136 c N 1.617 120.211 118.600 -0.011 0.000 3.044 136 c HA 0.628 5.196 4.570 -0.003 0.000 0.315 136 c C -0.636 173.466 174.090 0.020 0.000 1.320 136 c CA -0.849 55.474 56.329 -0.011 0.000 1.582 136 c CB 1.527 44.012 42.510 -0.041 0.000 2.039 136 c HN 0.764 nan 8.230 nan 0.000 0.466 137 L N 2.133 123.373 121.223 0.029 0.000 2.305 137 L HA 0.745 5.083 4.340 -0.003 0.000 0.284 137 L C -0.882 176.001 176.870 0.023 0.000 1.013 137 L CA -0.027 54.843 54.840 0.050 0.000 0.819 137 L CB 0.410 42.523 42.059 0.089 0.000 1.227 137 L HN 0.574 nan 8.230 nan 0.000 0.417 138 I N 4.243 124.810 120.570 -0.005 0.000 2.509 138 I HA 0.675 4.843 4.170 -0.003 0.000 0.293 138 I C -0.337 175.746 176.117 -0.056 0.000 1.020 138 I CA -0.357 60.930 61.300 -0.023 0.000 1.088 138 I CB 2.072 40.054 38.000 -0.029 0.000 1.267 138 I HN 0.751 nan 8.210 nan 0.000 0.430 139 S N 3.126 118.785 115.700 -0.068 0.000 2.638 139 S HA 1.015 5.483 4.470 -0.003 0.000 0.274 139 S C -0.543 173.944 174.600 -0.188 0.000 1.157 139 S CA -0.665 57.423 58.200 -0.187 0.000 0.826 139 S CB 2.492 65.531 63.200 -0.269 0.000 1.139 139 S HN 1.165 nan 8.310 nan 0.000 0.474 140 G N -0.631 107.963 108.800 -0.343 0.000 2.320 140 G HA2 0.368 4.326 3.960 -0.003 0.000 0.297 140 G HA3 0.368 4.326 3.960 -0.003 0.000 0.297 140 G C -1.544 173.128 174.900 -0.380 0.000 1.344 140 G CA -0.790 44.135 45.100 -0.293 0.000 0.851 140 G HN 0.661 nan 8.290 nan 0.000 0.567 141 W N 1.241 122.486 121.300 -0.091 0.000 2.862 141 W HA 0.420 5.078 4.660 -0.003 0.000 0.426 141 W C 1.012 177.554 176.519 0.038 0.000 0.950 141 W CA -0.173 57.072 57.345 -0.167 0.000 2.150 141 W CB 0.906 30.035 29.460 -0.551 0.000 1.161 141 W HN 0.818 nan 8.180 nan 0.000 0.696 142 G N 1.141 110.130 108.800 0.316 0.000 2.621 142 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.271 142 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.271 142 G C 0.050 175.118 174.900 0.280 0.000 1.236 142 G CA -0.451 44.898 45.100 0.414 0.000 0.958 142 G HN -0.050 nan 8.290 nan 0.000 0.512 143 N N -0.316 118.472 118.700 0.146 0.000 2.359 143 N HA -0.042 4.696 4.740 -0.003 0.000 0.261 143 N C 1.543 176.992 175.510 -0.102 0.000 1.267 143 N CA 0.726 53.621 53.050 -0.258 0.000 0.864 143 N CB 0.801 39.141 38.487 -0.245 0.000 1.063 143 N HN 0.481 nan 8.380 nan 0.000 0.474 144 T N 0.009 114.491 114.554 -0.120 0.000 3.188 144 T HA 0.217 4.565 4.350 -0.003 0.000 0.250 144 T C 0.291 174.959 174.700 -0.054 0.000 1.077 144 T CA 0.221 62.288 62.100 -0.056 0.000 0.967 144 T CB -0.004 68.843 68.868 -0.035 0.000 1.006 144 T HN 0.349 nan 8.240 nan 0.000 0.552 145 K N 0.859 121.214 120.400 -0.076 0.000 2.318 145 K HA 0.480 4.798 4.320 -0.003 0.000 0.249 145 K C 0.735 177.318 176.600 -0.030 0.000 0.942 145 K CA -0.431 55.827 56.287 -0.049 0.000 0.808 145 K CB 1.969 34.433 32.500 -0.061 0.000 1.189 145 K HN 0.082 nan 8.250 nan 0.000 0.428 146 S N -0.416 115.277 115.700 -0.011 0.000 2.478 146 S HA 0.006 4.475 4.470 -0.003 0.000 0.222 146 S C 0.769 175.371 174.600 0.004 0.000 1.008 146 S CA -0.011 58.191 58.200 0.004 0.000 0.928 146 S CB 0.292 63.500 63.200 0.013 0.000 0.781 146 S HN 0.315 nan 8.310 nan 0.000 0.518 147 S N 0.356 116.054 115.700 -0.005 0.000 2.605 147 S HA 0.641 5.109 4.470 -0.003 0.000 0.308 147 S C 0.183 174.776 174.600 -0.011 0.000 1.113 147 S CA 0.198 58.397 58.200 -0.002 0.000 1.049 147 S CB 0.554 63.754 63.200 0.001 0.000 1.001 147 S HN 1.283 nan 8.310 nan 0.000 0.480 148 G N 3.318 112.112 108.800 -0.009 0.000 2.725 148 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.220 148 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.220 148 G C -0.627 174.244 174.900 -0.048 0.000 1.357 148 G CA -0.318 44.772 45.100 -0.018 0.000 0.866 148 G HN 0.998 nan 8.290 nan 0.000 0.548 149 T N -0.299 114.215 114.554 -0.067 0.000 2.886 149 T HA 0.727 5.075 4.350 -0.003 0.000 0.292 149 T C -0.458 174.137 174.700 -0.176 0.000 1.012 149 T CA 0.291 62.296 62.100 -0.158 0.000 0.982 149 T CB 1.806 70.620 68.868 -0.090 0.000 1.018 149 T HN 1.655 nan 8.240 nan 0.000 0.451 150 S N 1.946 117.457 115.700 -0.316 0.000 2.626 150 S HA 0.565 5.033 4.470 -0.003 0.000 0.275 150 S C -2.012 172.415 174.600 -0.289 0.000 1.175 150 S CA -0.645 57.443 58.200 -0.187 0.000 0.982 150 S CB 0.459 63.608 63.200 -0.085 0.000 1.093 150 S HN 0.550 nan 8.310 nan 0.000 0.472 151 Y N 4.808 125.145 120.300 0.062 0.000 2.331 151 Y HA 0.525 5.071 4.550 -0.006 0.000 0.338 151 Y C -1.610 174.334 175.900 0.073 0.000 0.992 151 Y CA -1.642 56.506 58.100 0.080 0.000 1.121 151 Y CB 1.231 39.749 38.460 0.097 0.000 1.184 151 Y HN 0.511 nan 8.280 nan 0.000 0.469 152 P HA 0.157 nan 4.420 nan 0.000 0.276 152 P C -0.421 176.997 177.300 0.196 0.000 1.244 152 P CA -0.239 62.960 63.100 0.165 0.000 0.801 152 P CB 1.871 33.646 31.700 0.124 0.000 1.006 153 D N -0.446 120.045 120.400 0.152 0.000 2.162 153 D HA -0.002 4.636 4.640 -0.003 0.000 0.205 153 D C 0.845 177.290 176.300 0.241 0.000 0.964 153 D CA 0.982 55.066 54.000 0.141 0.000 0.847 153 D CB 0.081 40.936 40.800 0.091 0.000 0.988 153 D HN 0.292 nan 8.370 nan 0.000 0.480 154 V N -0.365 119.678 119.914 0.215 0.000 2.834 154 V HA 0.431 4.549 4.120 -0.003 0.000 0.313 154 V C -0.017 176.114 176.094 0.062 0.000 1.060 154 V CA -1.258 61.172 62.300 0.217 0.000 0.989 154 V CB 1.881 33.764 31.823 0.100 0.000 1.041 154 V HN -0.099 nan 8.190 nan 0.000 0.459 155 L N 3.641 124.774 121.223 -0.150 0.000 2.499 155 L HA 0.380 4.718 4.340 -0.003 0.000 0.273 155 L C 0.218 176.810 176.870 -0.463 0.000 1.195 155 L CA 0.715 55.096 54.840 -0.765 0.000 0.882 155 L CB -0.148 41.441 42.059 -0.783 0.000 1.133 155 L HN 0.763 nan 8.230 nan 0.000 0.483 156 K N 4.186 124.299 120.400 -0.479 0.000 2.156 156 K HA 0.547 4.865 4.320 -0.003 0.000 0.250 156 K C -0.986 175.352 176.600 -0.436 0.000 0.955 156 K CA -0.430 55.640 56.287 -0.361 0.000 0.855 156 K CB 1.669 34.032 32.500 -0.227 0.000 1.101 156 K HN 0.626 nan 8.250 nan 0.000 0.434 157 c N 1.390 119.633 118.600 -0.594 0.000 2.889 157 c HA 0.698 5.266 4.570 -0.003 0.000 0.307 157 c C -1.093 172.673 174.090 -0.541 0.000 1.251 157 c CA -0.825 55.117 56.329 -0.645 0.000 1.593 157 c CB 1.574 43.501 42.510 -0.973 0.000 2.104 157 c HN 0.785 nan 8.230 nan 0.000 0.476 158 L N 2.551 123.652 121.223 -0.204 0.000 2.505 158 L HA 0.549 4.887 4.340 -0.003 0.000 0.266 158 L C -1.246 175.711 176.870 0.144 0.000 0.954 158 L CA -0.198 54.669 54.840 0.045 0.000 0.852 158 L CB 1.238 43.336 42.059 0.064 0.000 1.282 158 L HN 0.475 nan 8.230 nan 0.000 0.403 159 K N 4.036 124.588 120.400 0.253 0.000 2.234 159 K HA 0.853 5.171 4.320 -0.003 0.000 0.282 159 K C -0.667 176.081 176.600 0.248 0.000 1.039 159 K CA -0.196 56.213 56.287 0.205 0.000 0.928 159 K CB 1.592 34.206 32.500 0.191 0.000 1.039 159 K HN 0.761 nan 8.250 nan 0.000 0.470 160 A N 4.477 127.376 122.820 0.131 0.000 2.549 160 A HA 0.645 4.963 4.320 -0.003 0.000 0.297 160 A C -2.779 174.750 177.584 -0.091 0.000 1.061 160 A CA -1.394 50.649 52.037 0.010 0.000 0.690 160 A CB 1.936 20.941 19.000 0.009 0.000 1.287 160 A HN 0.405 nan 8.150 nan 0.000 0.402 161 P HA 0.548 nan 4.420 nan 0.000 0.287 161 P C -0.651 176.591 177.300 -0.097 0.000 1.270 161 P CA -0.413 62.609 63.100 -0.131 0.000 0.844 161 P CB 0.907 32.520 31.700 -0.146 0.000 1.068 162 I N 1.822 122.357 120.570 -0.058 0.000 2.496 162 I HA 0.105 4.273 4.170 -0.003 0.000 0.285 162 I C 0.893 177.007 176.117 -0.005 0.000 1.080 162 I CA -0.258 61.041 61.300 -0.002 0.000 1.404 162 I CB 0.059 37.981 38.000 -0.129 0.000 1.403 162 I HN 0.082 nan 8.210 nan 0.000 0.539 163 L N 4.971 126.225 121.223 0.052 0.000 2.416 163 L HA 0.345 4.683 4.340 -0.003 0.000 0.262 163 L C 0.763 177.654 176.870 0.035 0.000 1.093 163 L CA -0.683 54.173 54.840 0.026 0.000 0.801 163 L CB 1.101 43.181 42.059 0.034 0.000 1.191 163 L HN 0.679 nan 8.230 nan 0.000 0.459 164 S N -1.100 114.611 115.700 0.019 0.000 2.579 164 S HA 0.007 4.475 4.470 -0.003 0.000 0.275 164 S C 0.488 175.115 174.600 0.044 0.000 1.345 164 S CA -0.598 57.615 58.200 0.021 0.000 1.031 164 S CB 0.999 64.205 63.200 0.011 0.000 0.892 164 S HN 0.580 nan 8.310 nan 0.000 0.529 165 D N 1.359 121.787 120.400 0.046 0.000 2.178 165 D HA -0.084 4.554 4.640 -0.003 0.000 0.202 165 D C 2.274 178.608 176.300 0.056 0.000 0.974 165 D CA 1.676 55.714 54.000 0.064 0.000 0.841 165 D CB -0.495 40.342 40.800 0.061 0.000 0.953 165 D HN 0.736 nan 8.370 nan 0.000 0.478 166 S N -0.474 115.249 115.700 0.038 0.000 2.368 166 S HA -0.102 4.367 4.470 -0.003 0.000 0.224 166 S C 2.125 176.744 174.600 0.032 0.000 1.029 166 S CA 1.288 59.508 58.200 0.033 0.000 0.988 166 S CB -0.287 62.926 63.200 0.022 0.000 0.838 166 S HN 0.023 nan 8.310 nan 0.000 0.462 167 S N 0.619 116.336 115.700 0.028 0.000 2.383 167 S HA -0.083 4.385 4.470 -0.003 0.000 0.227 167 S C 2.126 176.744 174.600 0.029 0.000 1.026 167 S CA 0.898 59.109 58.200 0.019 0.000 0.981 167 S CB -0.974 62.233 63.200 0.012 0.000 0.818 167 S HN 0.762 nan 8.310 nan 0.000 0.472 168 c N 2.470 121.105 118.600 0.060 0.000 2.432 168 c HA -0.058 4.510 4.570 -0.003 0.000 0.277 168 c C 2.510 176.676 174.090 0.126 0.000 1.249 168 c CA 0.944 57.333 56.329 0.101 0.000 1.725 168 c CB -1.027 41.553 42.510 0.117 0.000 2.028 168 c HN 0.522 nan 8.230 nan 0.000 0.477 169 K N 0.538 121.000 120.400 0.102 0.000 2.155 169 K HA -0.058 4.260 4.320 -0.003 0.000 0.203 169 K C 2.137 178.785 176.600 0.079 0.000 1.052 169 K CA 1.597 57.950 56.287 0.110 0.000 0.948 169 K CB -0.283 32.268 32.500 0.085 0.000 0.728 169 K HN 0.490 nan 8.250 nan 0.000 0.448 170 S N 1.382 117.106 115.700 0.039 0.000 2.402 170 S HA -0.101 4.367 4.470 -0.003 0.000 0.229 170 S C 2.176 176.758 174.600 -0.030 0.000 1.021 170 S CA 1.105 59.311 58.200 0.010 0.000 0.974 170 S CB -0.132 63.067 63.200 -0.003 0.000 0.800 170 S HN 0.402 nan 8.310 nan 0.000 0.484 171 A N 0.087 122.860 122.820 -0.078 0.000 1.969 171 A HA 0.040 4.358 4.320 -0.003 0.000 0.218 171 A C 0.461 177.824 177.584 -0.369 0.000 1.169 171 A CA 0.991 52.865 52.037 -0.271 0.000 0.635 171 A CB -0.285 18.461 19.000 -0.422 0.000 0.810 171 A HN 0.516 nan 8.150 nan 0.000 0.445 172 Y N -0.573 119.761 120.300 0.057 0.000 2.511 172 Y HA 0.321 4.869 4.550 -0.004 0.000 0.356 172 Y C -2.707 173.256 175.900 0.104 0.000 1.002 172 Y CA -3.496 54.671 58.100 0.112 0.000 1.127 172 Y CB 0.354 38.917 38.460 0.170 0.000 1.137 172 Y HN 0.093 nan 8.280 nan 0.000 0.652 173 P HA 0.060 nan 4.420 nan 0.000 0.261 173 P C 1.087 178.459 177.300 0.120 0.000 1.183 173 P CA 1.592 64.763 63.100 0.119 0.000 0.761 173 P CB 0.672 32.415 31.700 0.071 0.000 0.785 174 G N 3.067 111.927 108.800 0.100 0.000 2.175 174 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.265 174 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.265 174 G C 0.768 175.715 174.900 0.079 0.000 0.979 174 G CA 0.254 45.398 45.100 0.074 0.000 0.663 174 G HN 0.597 nan 8.290 nan 0.000 0.533 175 Q N -0.877 119.005 119.800 0.137 0.000 2.281 175 Q HA 0.314 4.652 4.340 -0.003 0.000 0.215 175 Q C 0.610 176.736 176.000 0.209 0.000 0.867 175 Q CA -0.064 55.819 55.803 0.134 0.000 0.940 175 Q CB 0.874 29.722 28.738 0.183 0.000 1.111 175 Q HN 0.517 nan 8.270 nan 0.000 0.513 176 I N 2.593 123.282 120.570 0.198 0.000 2.304 176 I HA 0.136 4.305 4.170 -0.003 0.000 0.291 176 I C 0.899 177.091 176.117 0.125 0.000 1.018 176 I CA 0.065 61.474 61.300 0.182 0.000 1.260 176 I CB 0.751 38.850 38.000 0.165 0.000 1.390 176 I HN 0.030 nan 8.210 nan 0.000 0.475 177 T N 1.560 116.186 114.554 0.119 0.000 2.884 177 T HA 0.219 4.567 4.350 -0.003 0.000 0.277 177 T C 1.243 175.994 174.700 0.086 0.000 0.976 177 T CA -0.187 61.963 62.100 0.083 0.000 0.956 177 T CB 1.225 70.132 68.868 0.066 0.000 1.113 177 T HN 0.580 nan 8.240 nan 0.000 0.554 178 S N -0.010 115.727 115.700 0.061 0.000 2.555 178 S HA -0.029 4.439 4.470 -0.003 0.000 0.230 178 S C 0.953 175.595 174.600 0.070 0.000 0.978 178 S CA 0.069 58.303 58.200 0.056 0.000 0.934 178 S CB -0.640 62.574 63.200 0.023 0.000 0.766 178 S HN 0.686 nan 8.310 nan 0.000 0.533 179 N N 0.853 119.608 118.700 0.091 0.000 2.251 179 N HA 0.383 5.121 4.740 -0.003 0.000 0.217 179 N C -0.455 175.175 175.510 0.200 0.000 1.124 179 N CA 0.229 53.367 53.050 0.146 0.000 0.843 179 N CB 0.294 38.885 38.487 0.173 0.000 1.024 179 N HN 0.526 nan 8.380 nan 0.000 0.501 180 M N 0.187 119.892 119.600 0.174 0.000 2.619 180 M HA 0.496 4.974 4.480 -0.003 0.000 0.297 180 M C -1.307 175.114 176.300 0.203 0.000 1.229 180 M CA -1.022 54.357 55.300 0.131 0.000 0.860 180 M CB 2.571 35.226 32.600 0.092 0.000 1.741 180 M HN -0.036 nan 8.290 nan 0.000 0.462 181 F N -1.382 118.609 119.950 0.068 0.000 2.631 181 F HA 0.836 5.362 4.527 -0.002 0.000 0.308 181 F C -1.270 174.573 175.800 0.071 0.000 1.097 181 F CA -1.157 56.881 58.000 0.064 0.000 0.952 181 F CB 0.596 39.636 39.000 0.066 0.000 1.307 181 F HN 0.519 nan 8.300 nan 0.000 0.450 182 c N 0.988 119.721 118.600 0.223 0.000 2.464 182 c HA 0.993 5.561 4.570 -0.003 0.000 0.398 182 c C 1.032 175.321 174.090 0.332 0.000 1.451 182 c CA 0.612 57.028 56.329 0.145 0.000 1.986 182 c CB 0.539 43.109 42.510 0.101 0.000 2.004 182 c HN 1.556 nan 8.230 nan 0.000 0.530 183 G N -0.174 108.565 108.800 -0.102 0.000 2.445 183 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.212 183 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.212 183 G C -1.569 173.036 174.900 -0.491 0.000 1.217 183 G CA -0.421 44.563 45.100 -0.193 0.000 1.002 183 G HN 0.652 nan 8.290 nan 0.000 0.574 184 Y N 0.223 120.558 120.300 0.059 0.000 2.326 184 Y HA 0.579 5.126 4.550 -0.004 0.000 0.329 184 Y C 1.430 177.346 175.900 0.027 0.000 0.973 184 Y CA -0.790 57.333 58.100 0.039 0.000 1.162 184 Y CB 1.718 40.199 38.460 0.036 0.000 1.147 184 Y HN 0.450 nan 8.280 nan 0.000 0.456 185 L N 1.389 122.675 121.223 0.105 0.000 2.450 185 L HA -0.155 4.183 4.340 -0.003 0.000 0.224 185 L C 1.498 178.405 176.870 0.061 0.000 1.149 185 L CA 0.685 55.559 54.840 0.056 0.000 0.816 185 L CB -0.264 41.808 42.059 0.022 0.000 0.932 185 L HN 0.766 nan 8.230 nan 0.000 0.449 186 E N 0.287 120.548 120.200 0.103 0.000 3.678 186 E HA -0.354 3.994 4.350 -0.003 0.000 0.453 186 E C 1.515 178.150 176.600 0.060 0.000 1.637 186 E CA 2.443 58.902 56.400 0.099 0.000 1.607 186 E CB -0.758 29.038 29.700 0.161 0.000 1.315 186 E HN 0.415 nan 8.360 nan 0.000 0.372 187 G N -1.302 107.514 108.800 0.026 0.000 2.279 187 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.223 187 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.223 187 G C -0.200 174.697 174.900 -0.005 0.000 1.015 187 G CA 0.459 45.557 45.100 -0.002 0.000 0.621 187 G HN 0.289 nan 8.290 nan 0.000 0.506 188 K N 0.532 120.951 120.400 0.033 0.000 2.601 188 K HA 0.615 4.933 4.320 -0.003 0.000 0.249 188 K C -1.620 175.091 176.600 0.184 0.000 0.966 188 K CA -0.735 55.588 56.287 0.060 0.000 0.827 188 K CB 2.435 34.880 32.500 -0.091 0.000 1.178 188 K HN 0.167 nan 8.250 nan 0.000 0.437 189 D N 0.433 120.920 120.400 0.144 0.000 2.764 189 D HA 0.155 4.793 4.640 -0.003 0.000 0.293 189 D C -0.960 175.418 176.300 0.130 0.000 1.287 189 D CA -0.293 53.803 54.000 0.160 0.000 0.768 189 D CB 1.521 42.395 40.800 0.123 0.000 1.288 189 D HN 0.392 nan 8.370 nan 0.000 0.426 190 S N -0.487 115.306 115.700 0.155 0.000 2.686 190 S HA 0.803 5.271 4.470 -0.003 0.000 0.270 190 S C 0.093 174.754 174.600 0.102 0.000 1.194 190 S CA -0.395 57.889 58.200 0.139 0.000 0.990 190 S CB 1.491 64.817 63.200 0.210 0.000 1.029 190 S HN 0.775 nan 8.310 nan 0.000 0.560 191 C N -0.779 118.588 119.300 0.111 0.000 3.272 191 C HA 0.477 4.935 4.460 -0.003 0.000 0.363 191 C C -1.184 173.904 174.990 0.163 0.000 1.514 191 C CA -0.471 58.613 59.018 0.110 0.000 1.185 191 C CB 0.543 28.332 27.740 0.082 0.000 1.716 191 C HN 1.066 nan 8.230 nan 0.000 0.440 192 Q N 0.458 120.365 119.800 0.179 0.000 2.304 192 Q HA 0.383 4.721 4.340 -0.003 0.000 0.301 192 Q C 1.141 177.349 176.000 0.347 0.000 1.063 192 Q CA 2.533 58.484 55.803 0.247 0.000 0.947 192 Q CB 0.413 29.306 28.738 0.259 0.000 1.201 192 Q HN 1.550 nan 8.270 nan 0.000 0.389 193 G N 2.592 111.591 108.800 0.331 0.000 2.284 193 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.230 193 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.230 193 G C 0.532 175.673 174.900 0.402 0.000 1.021 193 G CA 0.244 45.579 45.100 0.392 0.000 0.619 193 G HN 0.694 nan 8.290 nan 0.000 0.510 194 D N 1.183 121.762 120.400 0.299 0.000 2.333 194 D HA 0.195 4.833 4.640 -0.003 0.000 0.208 194 D C 1.378 177.795 176.300 0.196 0.000 0.984 194 D CA 0.774 54.916 54.000 0.237 0.000 0.873 194 D CB 0.019 40.925 40.800 0.176 0.000 0.935 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.329 115.492 115.700 0.202 0.000 2.599 195 S HA 0.218 4.686 4.470 -0.003 0.000 0.303 195 S C 1.584 176.216 174.600 0.054 0.000 1.267 195 S CA 0.954 59.262 58.200 0.181 0.000 1.055 195 S CB 0.671 64.041 63.200 0.283 0.000 0.790 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.317 111.131 108.800 0.023 0.000 2.253 196 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.251 196 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.251 196 G C 0.465 175.399 174.900 0.057 0.000 0.998 196 G CA 0.067 45.158 45.100 -0.015 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.983 109.843 108.800 0.100 0.000 2.651 197 G HA2 0.574 4.532 3.960 -0.003 0.000 0.260 197 G HA3 0.574 4.532 3.960 -0.003 0.000 0.260 197 G C -1.864 173.117 174.900 0.135 0.000 1.216 197 G CA -0.151 45.022 45.100 0.122 0.000 0.913 197 G HN 0.384 nan 8.290 nan 0.000 0.535 198 P HA 0.326 nan 4.420 nan 0.000 0.281 198 P C -0.864 176.489 177.300 0.088 0.000 1.249 198 P CA -0.393 62.796 63.100 0.149 0.000 0.810 198 P CB 1.899 33.773 31.700 0.289 0.000 1.008 199 V N 3.325 123.265 119.914 0.045 0.000 2.380 199 V HA 0.214 4.332 4.120 -0.003 0.000 0.286 199 V C 0.129 176.225 176.094 0.003 0.000 1.015 199 V CA -0.619 61.662 62.300 -0.033 0.000 0.834 199 V CB 1.820 33.559 31.823 -0.139 0.000 1.009 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.146 124.060 119.914 0.001 0.000 2.417 200 V HA 0.502 4.620 4.120 -0.003 0.000 0.291 200 V C -0.314 175.764 176.094 -0.027 0.000 1.024 200 V CA -0.331 61.944 62.300 -0.043 0.000 0.861 200 V CB 1.780 33.542 31.823 -0.102 0.000 0.985 200 V HN 0.968 nan 8.190 nan 0.000 0.436 201 c N 2.732 121.303 118.600 -0.048 0.000 2.381 201 c HA 0.503 5.071 4.570 -0.003 0.000 0.328 201 c C 0.815 174.877 174.090 -0.047 0.000 1.190 201 c CA -0.873 55.427 56.329 -0.047 0.000 1.369 201 c CB 0.418 42.882 42.510 -0.076 0.000 2.029 201 c HN 1.018 nan 8.230 nan 0.000 0.448 202 S N 1.410 117.092 115.700 -0.030 0.000 3.631 202 S HA -0.120 4.348 4.470 -0.003 0.000 0.366 202 S C 1.255 175.837 174.600 -0.030 0.000 0.993 202 S CA 1.560 59.745 58.200 -0.025 0.000 1.167 202 S CB -1.488 61.693 63.200 -0.031 0.000 0.909 202 S HN 2.445 nan 8.310 nan 0.000 0.478 203 G N -0.746 108.034 108.800 -0.034 0.000 2.155 203 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.257 203 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.257 203 G C 0.040 174.888 174.900 -0.087 0.000 0.983 203 G CA 0.956 46.025 45.100 -0.052 0.000 0.676 203 G HN 0.597 nan 8.290 nan 0.000 0.528 210 Q N 1.785 121.605 119.800 0.034 0.000 2.396 210 Q HA 0.477 4.815 4.340 -0.003 0.000 0.209 210 Q C 0.660 176.830 176.000 0.283 0.000 0.906 210 Q CA 0.804 56.655 55.803 0.080 0.000 0.927 210 Q CB 1.732 30.438 28.738 -0.054 0.000 1.069 210 Q HN 0.734 nan 8.270 nan 0.000 0.523 211 G N 0.209 109.175 108.800 0.277 0.000 2.694 211 G HA2 0.668 4.626 3.960 -0.003 0.000 0.290 211 G HA3 0.668 4.626 3.960 -0.003 0.000 0.290 211 G C -1.342 173.665 174.900 0.177 0.000 1.386 211 G CA -0.614 44.686 45.100 0.332 0.000 0.872 211 G HN 0.022 nan 8.290 nan 0.000 0.475 212 I N 0.775 121.451 120.570 0.177 0.000 2.436 212 I HA 0.247 4.415 4.170 -0.003 0.000 0.289 212 I C 0.000 176.268 176.117 0.252 0.000 1.010 212 I CA -1.029 60.370 61.300 0.165 0.000 1.098 212 I CB 2.287 40.345 38.000 0.098 0.000 1.266 212 I HN 0.125 nan 8.210 nan 0.000 0.434 213 V N 5.225 125.312 119.914 0.288 0.000 2.509 213 V HA -0.043 4.075 4.120 -0.003 0.000 0.297 213 V C 0.869 177.038 176.094 0.124 0.000 1.014 213 V CA 0.814 63.272 62.300 0.263 0.000 1.127 213 V CB 0.742 32.714 31.823 0.249 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.010 120.685 115.700 -0.042 0.000 3.249 214 S HA 0.353 4.821 4.470 -0.003 0.000 0.237 214 S C -0.044 174.675 174.600 0.197 0.000 1.007 214 S CA 0.071 58.373 58.200 0.170 0.000 0.811 214 S CB 0.549 63.824 63.200 0.124 0.000 0.832 214 S HN 0.889 nan 8.310 nan 0.000 0.573 215 W N -0.228 120.913 121.300 -0.264 0.000 2.895 215 W HA 0.612 5.270 4.660 -0.004 0.000 0.377 215 W C -0.649 175.696 176.519 -0.291 0.000 1.191 215 W CA -0.514 56.681 57.345 -0.250 0.000 1.179 215 W CB 0.330 29.635 29.460 -0.258 0.000 1.469 215 W HN 0.577 nan 8.180 nan 0.000 0.577 216 G N 0.340 109.200 108.800 0.100 0.000 2.387 216 G HA2 0.413 4.371 3.960 -0.003 0.000 0.294 216 G HA3 0.413 4.371 3.960 -0.003 0.000 0.294 216 G C -1.747 173.297 174.900 0.241 0.000 1.509 216 G CA -0.163 44.912 45.100 -0.041 0.000 0.806 216 G HN 0.716 nan 8.290 nan 0.000 0.546 220 A N 0.116 122.975 122.820 0.065 0.000 2.394 220 A HA -0.113 4.205 4.320 -0.003 0.000 0.330 220 A C 0.882 178.498 177.584 0.053 0.000 1.437 220 A CA 2.001 54.078 52.037 0.065 0.000 1.089 220 A CB -1.120 17.910 19.000 0.051 0.000 0.917 220 A HN 0.489 nan 8.150 nan 0.000 0.374 221 Q N -0.149 119.682 119.800 0.052 0.000 2.230 221 Q HA 0.338 4.676 4.340 -0.003 0.000 0.248 221 Q C 0.102 176.120 176.000 0.029 0.000 0.915 221 Q CA -0.405 55.420 55.803 0.038 0.000 0.900 221 Q CB 0.755 29.516 28.738 0.038 0.000 1.229 221 Q HN 0.562 nan 8.270 nan 0.000 0.439 222 K N 2.227 122.638 120.400 0.019 0.000 2.524 222 K HA -0.062 4.256 4.320 -0.003 0.000 0.279 222 K C 0.203 176.794 176.600 -0.014 0.000 0.993 222 K CA 0.096 56.390 56.287 0.011 0.000 1.030 222 K CB 0.149 32.652 32.500 0.006 0.000 0.891 222 K HN 0.500 nan 8.250 nan 0.000 0.488 223 N N 1.459 120.144 118.700 -0.025 0.000 2.708 223 N HA -0.171 4.567 4.740 -0.003 0.000 0.251 223 N C -1.140 174.275 175.510 -0.159 0.000 1.123 223 N CA 1.207 54.213 53.050 -0.074 0.000 0.739 223 N CB -0.455 37.987 38.487 -0.075 0.000 1.113 223 N HN 0.490 nan 8.380 nan 0.000 0.561 224 K N -0.098 120.237 120.400 -0.107 0.000 2.753 224 K HA 0.323 4.641 4.320 -0.003 0.000 0.185 224 K C -2.358 174.262 176.600 0.034 0.000 1.071 224 K CA -1.153 55.045 56.287 -0.148 0.000 0.999 224 K CB 2.272 34.762 32.500 -0.017 0.000 1.244 224 K HN 0.121 nan 8.250 nan 0.000 0.594 225 P HA 0.138 nan 4.420 nan 0.000 0.277 225 P C 0.380 177.710 177.300 0.049 0.000 1.271 225 P CA -0.252 62.894 63.100 0.078 0.000 0.795 225 P CB 0.851 32.586 31.700 0.058 0.000 1.101 226 G N -0.631 108.170 108.800 0.001 0.000 2.544 226 G HA2 0.415 4.373 3.960 -0.003 0.000 0.242 226 G HA3 0.415 4.373 3.960 -0.003 0.000 0.242 226 G C -0.626 173.912 174.900 -0.604 0.000 1.247 226 G CA -0.350 44.571 45.100 -0.299 0.000 0.840 226 G HN 0.335 nan 8.290 nan 0.000 0.578 227 V N 1.764 120.997 119.914 -1.135 0.000 2.448 227 V HA 0.457 4.575 4.120 -0.003 0.000 0.295 227 V C -1.055 174.264 176.094 -1.292 0.000 1.025 227 V CA -0.706 60.871 62.300 -1.206 0.000 0.859 227 V CB 0.984 31.660 31.823 -1.911 0.000 0.988 227 V HN 0.632 nan 8.190 nan 0.000 0.431 228 Y N 0.812 120.702 120.300 -0.682 0.000 2.462 228 Y HA 0.497 5.045 4.550 -0.003 0.000 0.346 228 Y C 0.875 176.493 175.900 -0.471 0.000 0.976 228 Y CA -0.842 56.880 58.100 -0.630 0.000 1.044 228 Y CB 1.910 39.734 38.460 -1.059 0.000 1.230 228 Y HN 0.575 nan 8.280 nan 0.000 0.455 229 T N 2.498 117.027 114.554 -0.042 0.000 2.928 229 T HA 0.020 4.368 4.350 -0.003 0.000 0.305 229 T C 0.042 174.871 174.700 0.215 0.000 1.035 229 T CA -0.304 61.843 62.100 0.079 0.000 1.145 229 T CB 0.160 69.061 68.868 0.055 0.000 0.963 229 T HN 0.420 nan 8.240 nan 0.000 0.545 230 K N 3.623 124.239 120.400 0.358 0.000 2.206 230 K HA 0.258 4.577 4.320 -0.003 0.000 0.268 230 K C 0.942 177.809 176.600 0.446 0.000 1.111 230 K CA -0.382 56.197 56.287 0.487 0.000 0.955 230 K CB -0.081 32.664 32.500 0.408 0.000 1.406 230 K HN 0.381 nan 8.250 nan 0.000 0.427 231 V N 3.371 123.522 119.914 0.396 0.000 2.490 231 V HA -0.334 3.784 4.120 -0.003 0.000 0.250 231 V C 2.292 178.555 176.094 0.281 0.000 1.061 231 V CA 1.820 64.337 62.300 0.361 0.000 1.064 231 V CB -1.051 30.914 31.823 0.237 0.000 0.670 231 V HN 1.023 nan 8.190 nan 0.000 0.461 232 c N 0.356 119.056 118.600 0.167 0.000 2.409 232 c HA -0.073 4.495 4.570 -0.003 0.000 0.288 232 c C 2.195 176.307 174.090 0.037 0.000 1.395 232 c CA 0.560 56.938 56.329 0.081 0.000 1.792 232 c CB -1.698 40.826 42.510 0.024 0.000 1.847 232 c HN 0.570 nan 8.230 nan 0.000 0.534 233 N N -0.086 118.600 118.700 -0.024 0.000 2.467 233 N HA 0.054 4.792 4.740 -0.003 0.000 0.184 233 N C 0.542 175.798 175.510 -0.424 0.000 1.106 233 N CA 0.881 53.772 53.050 -0.265 0.000 0.892 233 N CB -0.334 37.877 38.487 -0.461 0.000 0.969 233 N HN 0.758 nan 8.380 nan 0.000 0.454 234 Y N -1.086 119.287 120.300 0.122 0.000 2.612 234 Y HA 0.270 4.818 4.550 -0.003 0.000 0.250 234 Y C 1.703 177.752 175.900 0.249 0.000 1.175 234 Y CA -0.288 57.944 58.100 0.219 0.000 1.205 234 Y CB 0.289 38.897 38.460 0.248 0.000 1.201 234 Y HN -0.207 nan 8.280 nan 0.000 0.532 235 V N -0.747 119.305 119.914 0.231 0.000 2.295 235 V HA -0.293 3.825 4.120 -0.003 0.000 0.246 235 V C 2.422 178.590 176.094 0.124 0.000 1.049 235 V CA 2.401 64.795 62.300 0.156 0.000 1.024 235 V CB -0.567 31.307 31.823 0.084 0.000 0.648 235 V HN 0.479 nan 8.190 nan 0.000 0.447 236 S N -1.454 114.320 115.700 0.123 0.000 2.383 236 S HA -0.257 4.211 4.470 -0.003 0.000 0.227 236 S C 1.672 176.349 174.600 0.128 0.000 1.026 236 S CA 1.786 60.041 58.200 0.091 0.000 0.981 236 S CB -0.470 62.778 63.200 0.080 0.000 0.818 236 S HN 0.720 nan 8.310 nan 0.000 0.472 237 W N 1.848 123.186 121.300 0.064 0.000 2.355 237 W HA -0.020 4.638 4.660 -0.004 0.000 0.309 237 W C 1.734 178.271 176.519 0.029 0.000 1.206 237 W CA 1.449 58.843 57.345 0.081 0.000 1.284 237 W CB -0.592 29.006 29.460 0.230 0.000 1.145 237 W HN 0.297 nan 8.180 nan 0.000 0.502 238 I N 0.980 121.588 120.570 0.065 0.000 2.163 238 I HA -0.393 3.775 4.170 -0.003 0.000 0.243 238 I C 2.473 178.347 176.117 -0.405 0.000 1.085 238 I CA 1.923 63.054 61.300 -0.281 0.000 1.347 238 I CB -0.639 37.354 38.000 -0.013 0.000 1.044 238 I HN -0.037 nan 8.210 nan 0.000 0.408 239 K N -0.028 120.237 120.400 -0.225 0.000 2.057 239 K HA -0.256 4.062 4.320 -0.003 0.000 0.207 239 K C 2.181 178.620 176.600 -0.268 0.000 1.049 239 K CA 1.449 57.599 56.287 -0.227 0.000 0.931 239 K CB -0.213 32.218 32.500 -0.117 0.000 0.714 239 K HN 0.164 nan 8.250 nan 0.000 0.440 240 Q N 0.790 120.445 119.800 -0.241 0.000 2.079 240 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 240 Q C 1.796 177.590 176.000 -0.343 0.000 0.974 240 Q CA 1.956 57.621 55.803 -0.229 0.000 0.840 240 Q CB -0.338 28.315 28.738 -0.141 0.000 0.898 240 Q HN 0.185 nan 8.270 nan 0.000 0.430 241 T N 0.697 114.908 114.554 -0.573 0.000 2.746 241 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 241 T C 1.733 176.068 174.700 -0.609 0.000 1.039 241 T CA 1.461 63.175 62.100 -0.644 0.000 1.142 241 T CB -0.232 67.999 68.868 -1.062 0.000 0.866 241 T HN 0.264 nan 8.240 nan 0.000 0.444 242 I N 1.230 121.314 120.570 -0.810 0.000 2.252 242 I HA -0.163 4.005 4.170 -0.003 0.000 0.245 242 I C 2.934 178.793 176.117 -0.429 0.000 1.102 242 I CA 1.030 61.729 61.300 -1.001 0.000 1.385 242 I CB -0.489 36.819 38.000 -1.152 0.000 1.064 242 I HN 0.193 nan 8.210 nan 0.000 0.414 243 A N -0.088 122.548 122.820 -0.306 0.000 1.940 243 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 243 A C 2.395 179.922 177.584 -0.095 0.000 1.176 243 A CA 2.225 54.168 52.037 -0.156 0.000 0.631 243 A CB -0.636 18.285 19.000 -0.132 0.000 0.814 243 A HN 0.390 nan 8.150 nan 0.000 0.446 244 S N -0.273 115.360 115.700 -0.110 0.000 2.562 244 S HA 0.077 4.545 4.470 -0.003 0.000 0.221 244 S C 0.682 175.285 174.600 0.005 0.000 0.975 244 S CA -0.039 58.129 58.200 -0.052 0.000 0.918 244 S CB -0.191 62.967 63.200 -0.070 0.000 0.772 244 S HN 0.615 nan 8.310 nan 0.000 0.531 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 245 N CA 0.000 53.163 53.050 0.188 0.000 0.885 245 N CB 0.000 38.679 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667