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 2ra3_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYNcEEN SVPYQVSLNX XSGYHFcGGS LINEQWVVSA GHcYKSRIQV DATA SEQUENCE RLXGEHNIEV LEGNEQFINA AKIIRHPQYD RKTLNNDIML IKLSSRAVIN DATA SEQUENCE AHVSTISLPT XAPPAXTGTK cLISGWGNTA SSGADYPDEL QcLDAPVLSQ DATA SEQUENCE AKcEASYPGK ITSNMFcVFL EGKDScQGDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GDXGcQKNKP GVYTKVYNYV KWIKNTIAAN S 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 0.000 176.081 176.117 -0.060 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 16 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 17 V N 4.425 124.321 119.914 -0.031 0.000 2.439 17 V HA 0.673 4.792 4.120 -0.002 0.000 0.282 17 V C 1.215 177.300 176.094 -0.015 0.000 1.039 17 V CA 0.713 62.996 62.300 -0.029 0.000 0.913 17 V CB 1.249 33.063 31.823 -0.015 0.000 0.983 17 V HN 1.139 nan 8.190 nan 0.000 0.460 18 G N 3.510 112.298 108.800 -0.021 0.000 2.143 18 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.248 18 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.248 18 G C 0.474 175.383 174.900 0.015 0.000 0.991 18 G CA 0.220 45.310 45.100 -0.015 0.000 0.689 18 G HN 1.282 nan 8.290 nan 0.000 0.522 19 G N -0.691 108.112 108.800 0.005 0.000 2.641 19 G HA2 0.881 4.840 3.960 -0.002 0.000 0.239 19 G HA3 0.881 4.840 3.960 -0.002 0.000 0.239 19 G C -0.351 174.602 174.900 0.088 0.000 1.402 19 G CA -0.342 44.762 45.100 0.006 0.000 1.046 19 G HN 1.347 nan 8.290 nan 0.000 0.565 20 Y N -2.663 117.621 120.300 -0.026 0.000 2.625 20 Y HA 0.552 5.101 4.550 -0.003 0.000 0.338 20 Y C -0.608 175.280 175.900 -0.021 0.000 1.123 20 Y CA -1.899 56.190 58.100 -0.019 0.000 1.046 20 Y CB 0.535 38.989 38.460 -0.010 0.000 1.299 20 Y HN 0.249 nan 8.280 nan 0.000 0.464 21 N N 1.027 119.813 118.700 0.143 0.000 2.452 21 N HA 0.113 4.851 4.740 -0.002 0.000 0.266 21 N C -0.678 174.921 175.510 0.148 0.000 1.209 21 N CA -0.028 53.074 53.050 0.087 0.000 0.929 21 N CB 0.536 39.106 38.487 0.138 0.000 1.063 21 N HN 0.704 nan 8.380 nan 0.000 0.472 22 c N 1.801 120.420 118.600 0.032 0.000 2.662 22 c HA 0.036 4.605 4.570 -0.002 0.000 0.420 22 c C 1.128 175.307 174.090 0.149 0.000 1.314 22 c CA -0.628 55.739 56.329 0.063 0.000 1.963 22 c CB -0.663 41.822 42.510 -0.042 0.000 2.686 22 c HN 0.576 nan 8.230 nan 0.000 0.609 23 E N 1.321 121.587 120.200 0.109 0.000 2.413 23 E HA 0.044 4.392 4.350 -0.002 0.000 0.263 23 E C 0.034 176.598 176.600 -0.060 0.000 1.015 23 E CA 0.095 56.510 56.400 0.025 0.000 0.916 23 E CB 0.539 30.260 29.700 0.036 0.000 0.947 23 E HN 0.617 nan 8.360 nan 0.000 0.440 24 E N 1.682 121.762 120.200 -0.200 0.000 2.414 24 E HA -0.103 4.245 4.350 -0.002 0.000 0.263 24 E C -0.161 176.410 176.600 -0.049 0.000 1.000 24 E CA 0.510 56.756 56.400 -0.257 0.000 0.914 24 E CB 0.124 29.639 29.700 -0.308 0.000 0.948 24 E HN 0.564 nan 8.360 nan 0.000 0.444 25 N N 0.663 119.377 118.700 0.023 0.000 2.936 25 N HA -0.262 4.477 4.740 -0.002 0.000 0.236 25 N C 0.776 176.300 175.510 0.024 0.000 0.930 25 N CA 0.678 53.767 53.050 0.066 0.000 0.966 25 N CB -1.020 37.517 38.487 0.084 0.000 1.090 25 N HN 0.483 nan 8.380 nan 0.000 0.592 26 S N -0.817 114.888 115.700 0.007 0.000 2.496 26 S HA 0.157 4.625 4.470 -0.002 0.000 0.224 26 S C 0.692 175.272 174.600 -0.034 0.000 0.996 26 S CA 0.515 58.721 58.200 0.010 0.000 0.927 26 S CB 0.598 63.817 63.200 0.031 0.000 0.774 26 S HN 0.147 nan 8.310 nan 0.000 0.524 27 V N 3.084 122.918 119.914 -0.133 0.000 2.454 27 V HA 0.350 4.469 4.120 -0.002 0.000 0.255 27 V C -1.937 173.876 176.094 -0.469 0.000 1.009 27 V CA -1.316 60.729 62.300 -0.424 0.000 1.149 27 V CB 0.829 32.389 31.823 -0.438 0.000 1.418 27 V HN 0.254 nan 8.190 nan 0.000 0.567 28 P HA -0.086 nan 4.420 nan 0.000 0.237 28 P C 0.951 178.242 177.300 -0.014 0.000 1.178 28 P CA 0.848 63.913 63.100 -0.058 0.000 0.766 28 P CB 0.063 31.792 31.700 0.047 0.000 0.876 29 Y N -1.334 119.012 120.300 0.078 0.000 2.482 29 Y HA 0.365 4.914 4.550 -0.002 0.000 0.270 29 Y C 1.166 177.121 175.900 0.092 0.000 1.152 29 Y CA -1.026 57.122 58.100 0.081 0.000 1.292 29 Y CB -1.236 37.264 38.460 0.067 0.000 1.070 29 Y HN -0.155 nan 8.280 nan 0.000 0.528 30 Q N 2.795 122.464 119.800 -0.219 0.000 2.313 30 Q HA 0.415 4.754 4.340 -0.002 0.000 0.266 30 Q C -0.429 175.658 176.000 0.144 0.000 0.989 30 Q CA -0.422 55.360 55.803 -0.035 0.000 0.890 30 Q CB 1.236 29.855 28.738 -0.198 0.000 1.200 30 Q HN 0.350 nan 8.270 nan 0.000 0.396 31 V N 0.900 120.938 119.914 0.207 0.000 2.960 31 V HA 0.817 4.935 4.120 -0.002 0.000 0.315 31 V C -0.604 175.667 176.094 0.297 0.000 1.087 31 V CA -0.757 61.676 62.300 0.222 0.000 0.982 31 V CB 1.984 33.883 31.823 0.126 0.000 1.039 31 V HN 0.743 nan 8.190 nan 0.000 0.437 32 S N 2.712 118.505 115.700 0.155 0.000 2.451 32 S HA 0.699 5.168 4.470 -0.002 0.000 0.301 32 S C -0.632 173.884 174.600 -0.141 0.000 1.116 32 S CA -0.738 57.488 58.200 0.044 0.000 1.093 32 S CB 0.423 63.472 63.200 -0.251 0.000 1.017 32 S HN 0.761 nan 8.310 nan 0.000 0.482 33 L N 5.269 126.290 121.223 -0.337 0.000 2.289 33 L HA 0.548 4.887 4.340 -0.002 0.000 0.285 33 L C 0.638 177.173 176.870 -0.559 0.000 1.049 33 L CA -0.686 53.851 54.840 -0.505 0.000 0.804 33 L CB 0.954 42.533 42.059 -0.800 0.000 1.195 33 L HN 0.666 nan 8.230 nan 0.000 0.428 38 G N 0.604 109.281 108.800 -0.205 0.000 2.218 38 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.216 38 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.216 38 G C -0.194 174.745 174.900 0.065 0.000 0.994 38 G CA 0.514 45.578 45.100 -0.061 0.000 0.637 38 G HN 1.908 nan 8.290 nan 0.000 0.505 39 Y N -2.316 117.970 120.300 -0.024 0.000 2.702 39 Y HA 0.693 5.242 4.550 -0.002 0.000 0.336 39 Y C -0.476 175.452 175.900 0.046 0.000 1.203 39 Y CA -1.307 56.788 58.100 -0.008 0.000 1.072 39 Y CB 0.126 38.581 38.460 -0.009 0.000 1.327 39 Y HN 0.434 nan 8.280 nan 0.000 0.456 40 H N 2.301 121.398 119.070 0.046 0.000 2.899 40 H HA 0.296 4.851 4.556 -0.003 0.000 0.303 40 H C -0.038 175.371 175.328 0.135 0.000 1.042 40 H CA 0.392 56.408 56.048 -0.052 0.000 1.479 40 H CB 0.497 30.183 29.762 -0.128 0.000 1.493 40 H HN 0.658 nan 8.280 nan 0.000 0.534 41 F N 1.385 120.957 119.950 -0.630 0.000 2.789 41 F HA 0.441 4.967 4.527 -0.002 0.000 0.320 41 F C -0.438 175.150 175.800 -0.354 0.000 1.079 41 F CA -0.621 57.173 58.000 -0.344 0.000 1.205 41 F CB 0.123 38.951 39.000 -0.286 0.000 1.046 41 F HN 0.455 nan 8.300 nan 0.000 0.586 42 c N 0.400 118.289 118.600 -1.185 0.000 3.306 42 c HA 0.752 5.321 4.570 -0.002 0.000 0.335 42 c C 0.603 174.420 174.090 -0.455 0.000 1.382 42 c CA -0.540 55.406 56.329 -0.638 0.000 1.254 42 c CB 1.163 43.288 42.510 -0.642 0.000 1.555 42 c HN 0.677 nan 8.230 nan 0.000 0.463 43 G N -0.250 108.508 108.800 -0.069 0.000 2.613 43 G HA2 0.835 4.794 3.960 -0.002 0.000 0.303 43 G HA3 0.835 4.794 3.960 -0.002 0.000 0.303 43 G C -0.318 174.591 174.900 0.014 0.000 1.312 43 G CA 0.159 45.316 45.100 0.095 0.000 1.036 43 G HN 1.456 nan 8.290 nan 0.000 0.513 44 G N -1.911 106.943 108.800 0.090 0.000 2.559 44 G HA2 0.522 4.481 3.960 -0.002 0.000 0.291 44 G HA3 0.522 4.481 3.960 -0.002 0.000 0.291 44 G C -1.427 173.564 174.900 0.150 0.000 1.424 44 G CA -0.294 44.859 45.100 0.089 0.000 0.786 44 G HN 0.867 nan 8.290 nan 0.000 0.485 45 S N -0.555 115.244 115.700 0.165 0.000 2.561 45 S HA 0.488 4.957 4.470 -0.002 0.000 0.303 45 S C -0.782 173.935 174.600 0.195 0.000 1.110 45 S CA -0.486 57.847 58.200 0.222 0.000 1.034 45 S CB 1.687 65.014 63.200 0.213 0.000 1.010 45 S HN 0.739 nan 8.310 nan 0.000 0.482 46 L N 5.005 126.359 121.223 0.218 0.000 2.369 46 L HA 0.417 4.755 4.340 -0.002 0.000 0.279 46 L C 0.558 177.527 176.870 0.166 0.000 1.108 46 L CA 0.298 55.248 54.840 0.184 0.000 0.852 46 L CB 0.013 42.178 42.059 0.177 0.000 1.169 46 L HN 0.813 nan 8.230 nan 0.000 0.452 47 I N 1.247 121.910 120.570 0.155 0.000 4.070 47 I HA 0.460 4.628 4.170 -0.002 0.000 0.328 47 I C 0.282 176.468 176.117 0.114 0.000 1.298 47 I CA -0.255 61.114 61.300 0.114 0.000 1.173 47 I CB 0.125 38.182 38.000 0.095 0.000 1.051 47 I HN 0.667 nan 8.210 nan 0.000 0.409 48 N N 0.105 118.900 118.700 0.158 0.000 2.823 48 N HA 0.175 4.914 4.740 -0.002 0.000 0.251 48 N C -0.016 175.591 175.510 0.161 0.000 1.392 48 N CA -0.533 52.614 53.050 0.162 0.000 0.864 48 N CB 1.258 39.880 38.487 0.225 0.000 1.481 48 N HN 0.025 nan 8.380 nan 0.000 0.508 49 E N -0.174 120.104 120.200 0.129 0.000 2.267 49 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 49 E C 0.244 176.888 176.600 0.072 0.000 0.998 49 E CA 1.205 57.660 56.400 0.092 0.000 0.830 49 E CB 0.108 29.851 29.700 0.071 0.000 0.751 49 E HN 0.513 nan 8.360 nan 0.000 0.491 50 Q N -1.592 118.270 119.800 0.103 0.000 2.189 50 Q HA 0.101 4.439 4.340 -0.002 0.000 0.223 50 Q C -0.821 175.025 176.000 -0.256 0.000 0.828 50 Q CA -0.187 55.572 55.803 -0.075 0.000 0.967 50 Q CB 0.793 29.449 28.738 -0.136 0.000 1.139 50 Q HN 0.123 nan 8.270 nan 0.000 0.497 51 W N 0.270 121.580 121.300 0.016 0.000 2.998 51 W HA 0.544 5.203 4.660 -0.002 0.000 0.335 51 W C -0.904 175.633 176.519 0.030 0.000 1.110 51 W CA -0.630 56.722 57.345 0.012 0.000 1.230 51 W CB 1.438 30.894 29.460 -0.008 0.000 1.405 51 W HN -0.355 nan 8.180 nan 0.000 0.493 52 V N 3.423 123.495 119.914 0.264 0.000 2.604 52 V HA 0.519 4.637 4.120 -0.002 0.000 0.305 52 V C -0.524 175.693 176.094 0.205 0.000 1.043 52 V CA -1.132 61.281 62.300 0.188 0.000 0.888 52 V CB 1.848 33.736 31.823 0.109 0.000 0.995 52 V HN 0.289 nan 8.190 nan 0.000 0.429 53 V N 3.723 123.742 119.914 0.175 0.000 2.439 53 V HA 0.691 4.810 4.120 -0.002 0.000 0.282 53 V C 0.274 176.443 176.094 0.126 0.000 1.039 53 V CA 0.295 62.694 62.300 0.164 0.000 0.913 53 V CB 1.510 33.428 31.823 0.158 0.000 0.983 53 V HN 0.975 nan 8.190 nan 0.000 0.460 54 S N 2.878 118.641 115.700 0.105 0.000 2.903 54 S HA 0.878 5.347 4.470 -0.002 0.000 0.314 54 S C -0.507 174.108 174.600 0.025 0.000 1.177 54 S CA 0.084 58.314 58.200 0.049 0.000 0.859 54 S CB 1.688 64.890 63.200 0.003 0.000 1.265 54 S HN 1.079 nan 8.310 nan 0.000 0.584 55 A N 0.090 122.880 122.820 -0.051 0.000 2.293 55 A HA 0.628 4.947 4.320 -0.002 0.000 0.302 55 A C 1.278 178.779 177.584 -0.138 0.000 1.119 55 A CA 0.047 52.031 52.037 -0.089 0.000 0.823 55 A CB 0.102 18.977 19.000 -0.208 0.000 1.097 55 A HN 1.122 nan 8.150 nan 0.000 0.491 56 G N 0.116 108.835 108.800 -0.134 0.000 2.422 56 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.218 56 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.218 56 G C 1.157 175.803 174.900 -0.423 0.000 1.140 56 G CA 1.200 46.076 45.100 -0.373 0.000 0.775 56 G HN 1.027 nan 8.290 nan 0.000 0.545 57 H N -1.024 117.975 119.070 -0.119 0.000 2.556 57 H HA 0.078 4.632 4.556 -0.003 0.000 0.268 57 H C 1.228 176.615 175.328 0.099 0.000 0.996 57 H CA 0.737 56.814 56.048 0.048 0.000 1.157 57 H CB -0.676 29.202 29.762 0.193 0.000 1.355 57 H HN 0.250 nan 8.280 nan 0.000 0.597 58 c N 1.251 119.707 118.600 -0.239 0.000 2.613 58 c HA 0.077 4.645 4.570 -0.002 0.000 0.273 58 c C 0.752 174.924 174.090 0.136 0.000 1.304 58 c CA -0.672 55.661 56.329 0.007 0.000 1.702 58 c CB -2.443 40.001 42.510 -0.111 0.000 1.792 58 c HN 0.533 nan 8.230 nan 0.000 0.588 59 Y N 3.017 123.296 120.300 -0.036 0.000 2.620 59 Y HA 0.269 4.818 4.550 -0.002 0.000 0.330 59 Y C 0.400 176.279 175.900 -0.035 0.000 1.186 59 Y CA 0.908 58.988 58.100 -0.034 0.000 1.467 59 Y CB 0.098 38.499 38.460 -0.098 0.000 1.262 59 Y HN 0.256 nan 8.280 nan 0.000 0.550 60 K N 2.611 122.468 120.400 -0.905 0.000 2.508 60 K HA 0.205 4.524 4.320 -0.002 0.000 0.260 60 K C 0.479 176.488 176.600 -0.984 0.000 0.949 60 K CA -0.167 55.657 56.287 -0.771 0.000 0.834 60 K CB 2.062 34.246 32.500 -0.526 0.000 1.365 60 K HN 0.610 nan 8.250 nan 0.000 0.437 61 S N 0.769 116.147 115.700 -0.536 0.000 2.453 61 S HA 0.018 4.487 4.470 -0.002 0.000 0.231 61 S C 0.566 175.043 174.600 -0.205 0.000 1.005 61 S CA 0.473 58.504 58.200 -0.281 0.000 0.949 61 S CB 0.086 63.250 63.200 -0.060 0.000 0.774 61 S HN 0.387 nan 8.310 nan 0.000 0.510 62 R N 0.406 120.775 120.500 -0.218 0.000 2.574 62 R HA 0.655 4.994 4.340 -0.002 0.000 0.288 62 R C -1.352 174.856 176.300 -0.154 0.000 1.004 62 R CA -0.464 55.545 56.100 -0.150 0.000 0.895 62 R CB 1.434 31.664 30.300 -0.117 0.000 1.191 62 R HN 0.307 nan 8.270 nan 0.000 0.444 63 I N 1.487 121.993 120.570 -0.107 0.000 2.607 63 I HA 0.245 4.413 4.170 -0.002 0.000 0.290 63 I C -0.380 175.695 176.117 -0.070 0.000 1.129 63 I CA -0.719 60.547 61.300 -0.057 0.000 1.042 63 I CB 2.983 40.971 38.000 -0.020 0.000 1.242 63 I HN 0.309 nan 8.210 nan 0.000 0.421 64 Q N 5.072 124.822 119.800 -0.084 0.000 2.314 64 Q HA 0.498 4.836 4.340 -0.002 0.000 0.259 64 Q C -1.456 174.463 176.000 -0.134 0.000 0.951 64 Q CA -0.629 55.106 55.803 -0.113 0.000 0.909 64 Q CB 1.864 30.503 28.738 -0.165 0.000 1.236 64 Q HN 0.509 nan 8.270 nan 0.000 0.444 65 V N 5.397 125.257 119.914 -0.092 0.000 2.461 65 V HA 0.351 4.469 4.120 -0.002 0.000 0.275 65 V C -0.021 176.044 176.094 -0.047 0.000 1.047 65 V CA -0.264 61.994 62.300 -0.069 0.000 0.955 65 V CB 1.064 32.871 31.823 -0.027 0.000 0.988 65 V HN 0.732 nan 8.190 nan 0.000 0.471 66 R N 5.103 125.560 120.500 -0.072 0.000 2.310 66 R HA 0.661 5.000 4.340 -0.002 0.000 0.324 66 R C -1.215 175.145 176.300 0.100 0.000 0.955 66 R CA -0.579 55.525 56.100 0.006 0.000 0.830 66 R CB 1.319 31.489 30.300 -0.217 0.000 1.154 66 R HN 0.506 nan 8.270 nan 0.000 0.458 70 E N 0.294 120.627 120.200 0.223 0.000 2.301 70 E HA 0.334 4.682 4.350 -0.002 0.000 0.275 70 E C 0.100 176.944 176.600 0.408 0.000 1.030 70 E CA -0.479 56.069 56.400 0.246 0.000 0.852 70 E CB 1.842 31.612 29.700 0.116 0.000 1.060 70 E HN 0.386 nan 8.360 nan 0.000 0.401 71 H N 2.312 121.532 119.070 0.249 0.000 2.162 71 H HA 0.087 4.641 4.556 -0.002 0.000 0.228 71 H C -0.020 175.519 175.328 0.351 0.000 0.941 71 H CA -0.089 56.126 56.048 0.278 0.000 1.213 71 H CB 0.967 30.808 29.762 0.132 0.000 1.318 71 H HN 0.330 nan 8.280 nan 0.000 0.496 72 N N 2.394 121.180 118.700 0.144 0.000 2.420 72 N HA 0.057 4.796 4.740 -0.002 0.000 0.249 72 N C 1.182 176.683 175.510 -0.015 0.000 1.033 72 N CA -0.145 52.945 53.050 0.066 0.000 0.944 72 N CB 0.553 39.100 38.487 0.100 0.000 1.113 72 N HN 0.529 nan 8.380 nan 0.000 0.502 73 I N 0.027 120.486 120.570 -0.185 0.000 3.176 73 I HA 0.081 4.250 4.170 -0.002 0.000 0.275 73 I C 1.396 177.410 176.117 -0.171 0.000 1.298 73 I CA 0.647 61.733 61.300 -0.357 0.000 1.445 73 I CB 0.140 37.652 38.000 -0.814 0.000 1.075 73 I HN 0.405 nan 8.210 nan 0.000 0.482 74 E N 1.528 121.679 120.200 -0.081 0.000 2.364 74 E HA 0.100 4.448 4.350 -0.002 0.000 0.196 74 E C 0.299 176.899 176.600 0.001 0.000 0.990 74 E CA 0.216 56.597 56.400 -0.032 0.000 0.886 74 E CB 1.010 30.702 29.700 -0.012 0.000 0.866 74 E HN 0.315 nan 8.360 nan 0.000 0.493 75 V N 1.215 121.137 119.914 0.013 0.000 2.823 75 V HA 0.311 4.430 4.120 -0.002 0.000 0.312 75 V C -0.910 175.205 176.094 0.034 0.000 1.072 75 V CA -0.893 61.423 62.300 0.027 0.000 0.937 75 V CB 1.794 33.633 31.823 0.027 0.000 1.013 75 V HN 0.003 nan 8.190 nan 0.000 0.430 76 L N 5.084 126.322 121.223 0.026 0.000 2.462 76 L HA 0.352 4.690 4.340 -0.002 0.000 0.272 76 L C 1.155 178.020 176.870 -0.009 0.000 1.166 76 L CA 1.004 55.844 54.840 0.001 0.000 0.880 76 L CB 0.615 42.656 42.059 -0.029 0.000 1.142 76 L HN 0.788 nan 8.230 nan 0.000 0.473 77 E N 1.872 122.061 120.200 -0.017 0.000 2.539 77 E HA 0.241 4.590 4.350 -0.002 0.000 0.215 77 E C 1.219 177.780 176.600 -0.064 0.000 0.965 77 E CA 0.559 56.945 56.400 -0.023 0.000 1.019 77 E CB 0.639 30.343 29.700 0.007 0.000 1.059 77 E HN 0.976 nan 8.360 nan 0.000 0.496 78 G N 1.791 110.539 108.800 -0.086 0.000 2.218 78 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 78 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 78 G C 0.703 175.522 174.900 -0.135 0.000 0.994 78 G CA 0.051 45.088 45.100 -0.105 0.000 0.637 78 G HN 0.143 nan 8.290 nan 0.000 0.505 79 N N 0.856 119.453 118.700 -0.172 0.000 2.187 79 N HA 0.223 4.962 4.740 -0.002 0.000 0.212 79 N C 0.248 175.705 175.510 -0.089 0.000 1.152 79 N CA 0.224 53.150 53.050 -0.206 0.000 0.872 79 N CB 0.582 38.742 38.487 -0.544 0.000 1.025 79 N HN 0.567 nan 8.380 nan 0.000 0.514 80 E N 1.006 121.148 120.200 -0.096 0.000 2.383 80 E HA 0.166 4.515 4.350 -0.002 0.000 0.264 80 E C -0.133 176.403 176.600 -0.107 0.000 1.050 80 E CA 0.344 56.706 56.400 -0.064 0.000 0.896 80 E CB 0.786 30.403 29.700 -0.139 0.000 0.982 80 E HN 0.080 nan 8.360 nan 0.000 0.424 81 Q N 1.544 121.360 119.800 0.026 0.000 2.321 81 Q HA 0.412 4.751 4.340 -0.002 0.000 0.270 81 Q C -1.215 174.943 176.000 0.264 0.000 1.032 81 Q CA -0.669 55.158 55.803 0.040 0.000 0.784 81 Q CB 1.382 30.158 28.738 0.063 0.000 1.264 81 Q HN 0.354 nan 8.270 nan 0.000 0.448 82 F N 3.284 123.224 119.950 -0.016 0.000 2.402 82 F HA 0.547 5.072 4.527 -0.003 0.000 0.355 82 F C -0.093 175.691 175.800 -0.027 0.000 1.123 82 F CA -1.297 56.687 58.000 -0.026 0.000 1.021 82 F CB 0.735 39.716 39.000 -0.031 0.000 1.160 82 F HN 0.347 nan 8.300 nan 0.000 0.451 83 I N 3.906 124.558 120.570 0.137 0.000 2.478 83 I HA 0.272 4.440 4.170 -0.002 0.000 0.287 83 I C -0.332 175.786 176.117 0.001 0.000 1.042 83 I CA -0.838 60.492 61.300 0.051 0.000 1.067 83 I CB 1.713 39.729 38.000 0.026 0.000 1.233 83 I HN 0.346 nan 8.210 nan 0.000 0.431 84 N N 3.948 122.640 118.700 -0.013 0.000 2.508 84 N HA 0.315 5.054 4.740 -0.002 0.000 0.264 84 N C 0.026 175.498 175.510 -0.063 0.000 1.216 84 N CA -0.208 52.818 53.050 -0.041 0.000 0.943 84 N CB 1.470 39.935 38.487 -0.037 0.000 1.113 84 N HN 0.707 nan 8.380 nan 0.000 0.447 85 A N 0.868 123.644 122.820 -0.074 0.000 2.488 85 A HA 0.407 4.725 4.320 -0.002 0.000 0.249 85 A C 1.026 178.554 177.584 -0.093 0.000 1.083 85 A CA 0.185 52.166 52.037 -0.093 0.000 0.768 85 A CB 0.097 19.049 19.000 -0.081 0.000 1.017 85 A HN 0.777 nan 8.150 nan 0.000 0.496 86 A N 2.777 125.522 122.820 -0.126 0.000 1.973 86 A HA 0.284 4.602 4.320 -0.002 0.000 0.210 86 A C 0.915 178.445 177.584 -0.091 0.000 1.200 86 A CA 0.885 52.857 52.037 -0.109 0.000 0.707 86 A CB 0.145 19.064 19.000 -0.135 0.000 0.862 86 A HN 0.725 nan 8.150 nan 0.000 0.461 87 K N -0.551 119.777 120.400 -0.121 0.000 2.464 87 K HA 0.704 5.022 4.320 -0.002 0.000 0.253 87 K C -1.781 174.812 176.600 -0.011 0.000 0.933 87 K CA -0.272 55.984 56.287 -0.053 0.000 0.801 87 K CB 2.417 34.882 32.500 -0.058 0.000 1.271 87 K HN 0.173 nan 8.250 nan 0.000 0.430 88 I N 4.021 124.641 120.570 0.084 0.000 2.468 88 I HA 0.368 4.537 4.170 -0.002 0.000 0.284 88 I C -0.921 175.343 176.117 0.245 0.000 1.038 88 I CA -0.534 60.861 61.300 0.158 0.000 1.083 88 I CB 1.360 39.442 38.000 0.136 0.000 1.223 88 I HN 0.418 nan 8.210 nan 0.000 0.443 89 I N 6.161 126.886 120.570 0.259 0.000 2.437 89 I HA 0.390 4.558 4.170 -0.002 0.000 0.279 89 I C 0.132 176.444 176.117 0.326 0.000 1.028 89 I CA -0.454 61.005 61.300 0.265 0.000 1.142 89 I CB 1.261 39.418 38.000 0.262 0.000 1.266 89 I HN 0.544 nan 8.210 nan 0.000 0.461 90 R N 4.394 125.012 120.500 0.198 0.000 2.490 90 R HA 0.208 4.547 4.340 -0.002 0.000 0.278 90 R C 0.350 176.723 176.300 0.122 0.000 1.069 90 R CA -0.478 55.691 56.100 0.115 0.000 1.080 90 R CB 0.663 30.894 30.300 -0.115 0.000 1.030 90 R HN 0.511 nan 8.270 nan 0.000 0.491 91 H N 4.996 123.989 119.070 -0.128 0.000 3.094 91 H HA -0.006 4.548 4.556 -0.002 0.000 0.320 91 H C -1.619 173.626 175.328 -0.139 0.000 1.000 91 H CA -0.922 54.872 56.048 -0.424 0.000 1.413 91 H CB 1.417 30.779 29.762 -0.666 0.000 1.405 91 H HN 0.525 nan 8.280 nan 0.000 0.586 92 P HA -0.095 nan 4.420 nan 0.000 0.223 92 P C 0.284 177.628 177.300 0.073 0.000 1.151 92 P CA 1.025 64.085 63.100 -0.066 0.000 0.787 92 P CB 0.447 32.088 31.700 -0.099 0.000 0.788 93 Q N -1.491 118.467 119.800 0.263 0.000 2.189 93 Q HA 0.127 4.466 4.340 -0.002 0.000 0.221 93 Q C -0.081 176.005 176.000 0.143 0.000 0.848 93 Q CA -0.654 55.261 55.803 0.186 0.000 1.007 93 Q CB -0.804 28.026 28.738 0.152 0.000 1.116 93 Q HN 0.220 nan 8.270 nan 0.000 0.481 94 Y N 1.546 121.878 120.300 0.053 0.000 2.810 94 Y HA -0.010 4.538 4.550 -0.003 0.000 0.332 94 Y C -0.235 175.650 175.900 -0.025 0.000 1.243 94 Y CA 0.297 58.388 58.100 -0.015 0.000 1.537 94 Y CB 0.465 38.916 38.460 -0.014 0.000 1.265 94 Y HN 0.020 nan 8.280 nan 0.000 0.572 95 D N 6.513 126.475 120.400 -0.730 0.000 2.481 95 D HA 0.160 4.798 4.640 -0.002 0.000 0.246 95 D C 0.520 176.305 176.300 -0.858 0.000 1.109 95 D CA -0.679 52.962 54.000 -0.598 0.000 0.845 95 D CB 0.910 41.518 40.800 -0.319 0.000 1.160 95 D HN 0.856 nan 8.370 nan 0.000 0.534 96 R N 2.597 122.700 120.500 -0.662 0.000 2.307 96 R HA 0.037 4.376 4.340 -0.002 0.000 0.199 96 R C 0.630 176.762 176.300 -0.279 0.000 1.000 96 R CA 0.420 56.258 56.100 -0.436 0.000 1.023 96 R CB 0.318 30.566 30.300 -0.087 0.000 0.908 96 R HN 0.066 nan 8.270 nan 0.000 0.473 97 K N 0.767 120.999 120.400 -0.280 0.000 2.240 97 K HA 0.031 4.350 4.320 -0.002 0.000 0.202 97 K C 2.067 178.488 176.600 -0.298 0.000 1.053 97 K CA 1.761 57.908 56.287 -0.233 0.000 0.973 97 K CB -0.146 32.253 32.500 -0.169 0.000 0.924 97 K HN 0.327 nan 8.250 nan 0.000 0.477 98 T N -0.582 113.792 114.554 -0.300 0.000 3.067 98 T HA 0.132 4.480 4.350 -0.002 0.000 0.257 98 T C 1.149 175.609 174.700 -0.399 0.000 1.105 98 T CA 0.248 62.161 62.100 -0.312 0.000 1.104 98 T CB -0.242 68.504 68.868 -0.203 0.000 0.925 98 T HN 0.234 nan 8.240 nan 0.000 0.498 99 L N -0.117 120.863 121.223 -0.405 0.000 4.696 99 L HA -0.192 4.146 4.340 -0.002 0.000 0.425 99 L C 0.415 177.202 176.870 -0.138 0.000 1.115 99 L CA 0.256 54.898 54.840 -0.331 0.000 0.996 99 L CB -2.837 38.919 42.059 -0.506 0.000 2.077 99 L HN 0.529 nan 8.230 nan 0.000 0.792 100 N N 1.856 120.467 118.700 -0.148 0.000 2.454 100 N HA 0.010 4.748 4.740 -0.002 0.000 0.254 100 N C 0.580 176.064 175.510 -0.043 0.000 1.228 100 N CA 0.432 53.453 53.050 -0.048 0.000 0.900 100 N CB 0.276 38.728 38.487 -0.059 0.000 1.089 100 N HN 0.322 nan 8.380 nan 0.000 0.449 101 N N 1.626 120.326 118.700 -0.001 0.000 2.758 101 N HA -0.193 4.545 4.740 -0.002 0.000 0.248 101 N C -1.252 174.227 175.510 -0.051 0.000 1.076 101 N CA 0.576 53.536 53.050 -0.151 0.000 0.696 101 N CB -1.172 37.134 38.487 -0.301 0.000 0.979 101 N HN 0.664 nan 8.380 nan 0.000 0.550 102 D N 1.272 121.707 120.400 0.059 0.000 2.608 102 D HA 0.437 5.076 4.640 -0.002 0.000 0.224 102 D C 0.058 176.360 176.300 0.003 0.000 1.123 102 D CA 0.115 54.238 54.000 0.204 0.000 1.030 102 D CB -0.234 40.749 40.800 0.305 0.000 1.093 102 D HN 0.501 nan 8.370 nan 0.000 0.497 103 I N 1.697 122.197 120.570 -0.116 0.000 2.918 103 I HA 0.433 4.602 4.170 -0.002 0.000 0.301 103 I C -1.777 174.328 176.117 -0.020 0.000 1.312 103 I CA -0.894 60.325 61.300 -0.136 0.000 1.007 103 I CB 1.833 39.598 38.000 -0.391 0.000 1.281 103 I HN 0.156 nan 8.210 nan 0.000 0.440 104 M N 7.142 126.814 119.600 0.121 0.000 2.470 104 M HA 0.541 5.019 4.480 -0.002 0.000 0.285 104 M C -2.368 174.115 176.300 0.305 0.000 1.213 104 M CA -0.632 54.812 55.300 0.241 0.000 0.901 104 M CB 2.328 35.008 32.600 0.134 0.000 1.718 104 M HN 0.523 nan 8.290 nan 0.000 0.469 105 L N 4.257 125.699 121.223 0.365 0.000 2.329 105 L HA 0.634 4.972 4.340 -0.002 0.000 0.279 105 L C -1.100 175.959 176.870 0.316 0.000 1.014 105 L CA -0.713 54.326 54.840 0.332 0.000 0.814 105 L CB 2.128 44.347 42.059 0.266 0.000 1.257 105 L HN 0.682 nan 8.230 nan 0.000 0.424 106 I N 3.279 124.005 120.570 0.259 0.000 2.406 106 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 106 I C -0.210 175.830 176.117 -0.129 0.000 0.999 106 I CA -0.551 60.796 61.300 0.078 0.000 1.124 106 I CB 1.861 39.878 38.000 0.028 0.000 1.289 106 I HN 0.484 nan 8.210 nan 0.000 0.441 107 K N 7.282 127.375 120.400 -0.512 0.000 2.211 107 K HA 0.519 4.837 4.320 -0.002 0.000 0.275 107 K C -0.788 175.496 176.600 -0.527 0.000 1.024 107 K CA -0.569 55.076 56.287 -1.070 0.000 0.887 107 K CB 0.890 32.513 32.500 -1.461 0.000 1.084 107 K HN 0.552 nan 8.250 nan 0.000 0.463 108 L N 3.126 124.088 121.223 -0.435 0.000 2.439 108 L HA 0.039 4.378 4.340 -0.002 0.000 0.269 108 L C 1.726 178.473 176.870 -0.205 0.000 1.179 108 L CA -0.234 54.467 54.840 -0.232 0.000 0.828 108 L CB 1.281 43.249 42.059 -0.151 0.000 1.106 108 L HN 0.845 nan 8.230 nan 0.000 0.467 109 S N -0.265 115.358 115.700 -0.129 0.000 2.453 109 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 109 S C 0.669 175.225 174.600 -0.075 0.000 1.005 109 S CA 0.361 58.502 58.200 -0.098 0.000 0.949 109 S CB -0.130 63.030 63.200 -0.067 0.000 0.774 109 S HN 0.757 nan 8.310 nan 0.000 0.510 110 S N -0.209 115.452 115.700 -0.064 0.000 2.618 110 S HA 0.644 5.113 4.470 -0.002 0.000 0.277 110 S C -0.979 173.597 174.600 -0.039 0.000 1.138 110 S CA -1.264 56.910 58.200 -0.043 0.000 0.844 110 S CB 1.395 64.581 63.200 -0.022 0.000 1.127 110 S HN 0.315 nan 8.310 nan 0.000 0.474 111 R N 0.850 121.337 120.500 -0.021 0.000 2.389 111 R HA 0.584 4.923 4.340 -0.002 0.000 0.295 111 R C 0.512 176.818 176.300 0.009 0.000 1.075 111 R CA 0.016 56.112 56.100 -0.006 0.000 1.005 111 R CB 0.531 30.836 30.300 0.009 0.000 0.987 111 R HN 0.843 nan 8.270 nan 0.000 0.452 112 A N 3.004 125.837 122.820 0.021 0.000 2.498 112 A HA 0.138 4.456 4.320 -0.002 0.000 0.239 112 A C 0.124 177.732 177.584 0.040 0.000 1.068 112 A CA -0.394 51.666 52.037 0.038 0.000 0.766 112 A CB 0.471 19.505 19.000 0.056 0.000 1.003 112 A HN 0.498 nan 8.150 nan 0.000 0.497 113 V N 4.443 124.381 119.914 0.041 0.000 2.455 113 V HA 0.117 4.236 4.120 -0.002 0.000 0.273 113 V C 0.137 176.260 176.094 0.049 0.000 1.045 113 V CA -0.320 62.003 62.300 0.039 0.000 0.976 113 V CB 0.630 32.474 31.823 0.035 0.000 0.993 113 V HN 0.598 nan 8.190 nan 0.000 0.475 114 I N 6.538 127.134 120.570 0.043 0.000 2.352 114 I HA 0.414 4.583 4.170 -0.002 0.000 0.290 114 I C 0.229 176.362 176.117 0.027 0.000 1.036 114 I CA 0.195 61.522 61.300 0.043 0.000 1.336 114 I CB 0.682 38.707 38.000 0.042 0.000 1.407 114 I HN 0.938 nan 8.210 nan 0.000 0.497 115 N N 4.454 123.164 118.700 0.017 0.000 3.522 115 N HA 0.404 5.143 4.740 -0.002 0.000 0.328 115 N C 0.321 175.771 175.510 -0.100 0.000 1.623 115 N CA -0.274 52.758 53.050 -0.030 0.000 0.812 115 N CB 0.272 38.754 38.487 -0.008 0.000 2.008 115 N HN 0.252 nan 8.380 nan 0.000 0.601 116 A N -1.393 121.272 122.820 -0.259 0.000 2.067 116 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 116 A C 1.009 178.373 177.584 -0.366 0.000 1.158 116 A CA 1.173 53.000 52.037 -0.350 0.000 0.661 116 A CB -1.018 17.704 19.000 -0.463 0.000 0.801 116 A HN 0.663 nan 8.150 nan 0.000 0.452 117 H N -1.919 117.170 119.070 0.032 0.000 2.553 117 H HA 0.311 4.866 4.556 -0.002 0.000 0.276 117 H C -0.405 174.951 175.328 0.047 0.000 0.979 117 H CA 0.595 56.665 56.048 0.036 0.000 1.268 117 H CB 0.289 30.074 29.762 0.038 0.000 1.450 117 H HN 0.205 nan 8.280 nan 0.000 0.527 118 V N 2.072 122.055 119.914 0.114 0.000 2.525 118 V HA 0.440 4.558 4.120 -0.002 0.000 0.299 118 V C -0.425 175.724 176.094 0.092 0.000 1.034 118 V CA -0.575 61.793 62.300 0.114 0.000 0.863 118 V CB 1.906 33.800 31.823 0.119 0.000 0.999 118 V HN 0.484 nan 8.190 nan 0.000 0.423 119 S N 2.227 117.997 115.700 0.116 0.000 2.636 119 S HA 0.727 5.196 4.470 -0.002 0.000 0.268 119 S C -0.477 174.226 174.600 0.172 0.000 1.159 119 S CA -0.352 57.919 58.200 0.119 0.000 0.815 119 S CB 1.994 65.252 63.200 0.097 0.000 1.130 119 S HN 0.982 nan 8.310 nan 0.000 0.471 120 T N -0.859 113.779 114.554 0.141 0.000 2.934 120 T HA 0.745 5.094 4.350 -0.002 0.000 0.283 120 T C -0.454 174.303 174.700 0.095 0.000 1.005 120 T CA -0.633 61.548 62.100 0.135 0.000 1.041 120 T CB 0.935 69.858 68.868 0.092 0.000 1.042 120 T HN 0.810 nan 8.240 nan 0.000 0.505 121 I N 1.213 121.794 120.570 0.018 0.000 2.441 121 I HA 0.479 4.647 4.170 -0.002 0.000 0.295 121 I C 0.032 176.100 176.117 -0.081 0.000 0.994 121 I CA -0.221 60.977 61.300 -0.170 0.000 1.144 121 I CB 1.907 39.592 38.000 -0.526 0.000 1.314 121 I HN 0.813 nan 8.210 nan 0.000 0.445 122 S N 6.678 122.331 115.700 -0.078 0.000 2.564 122 S HA 0.433 4.902 4.470 -0.002 0.000 0.278 122 S C 0.014 174.600 174.600 -0.023 0.000 1.333 122 S CA -0.518 57.662 58.200 -0.034 0.000 1.048 122 S CB 0.313 63.498 63.200 -0.026 0.000 0.900 122 S HN 0.480 nan 8.310 nan 0.000 0.505 123 L N 4.423 125.649 121.223 0.005 0.000 2.473 123 L HA 0.264 4.602 4.340 -0.002 0.000 0.268 123 L C -1.805 175.095 176.870 0.049 0.000 1.215 123 L CA -1.690 53.169 54.840 0.032 0.000 0.823 123 L CB -0.036 42.043 42.059 0.033 0.000 1.099 123 L HN 0.385 nan 8.230 nan 0.000 0.483 124 P HA 0.139 nan 4.420 nan 0.000 0.279 124 P C -0.704 176.714 177.300 0.196 0.000 1.239 124 P CA -0.328 62.843 63.100 0.117 0.000 0.789 124 P CB 1.068 32.859 31.700 0.152 0.000 0.933 128 P HA 0.473 nan 4.420 nan 0.000 0.277 128 P C -2.711 174.343 177.300 -0.410 0.000 1.276 128 P CA -1.300 61.416 63.100 -0.639 0.000 0.788 128 P CB -0.748 30.672 31.700 -0.467 0.000 1.114 129 P HA 0.198 nan 4.420 nan 0.000 0.268 129 P C -0.516 176.638 177.300 -0.245 0.000 1.204 129 P CA 0.471 63.323 63.100 -0.413 0.000 0.768 129 P CB 0.133 31.345 31.700 -0.815 0.000 0.842 133 G N 2.207 110.990 108.800 -0.029 0.000 2.225 133 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 133 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 133 G C 0.407 175.290 174.900 -0.029 0.000 0.988 133 G CA 0.749 45.831 45.100 -0.030 0.000 0.625 133 G HN 1.529 nan 8.290 nan 0.000 0.527 134 T N -0.645 113.891 114.554 -0.031 0.000 2.900 134 T HA 0.534 4.883 4.350 -0.002 0.000 0.307 134 T C 0.270 174.955 174.700 -0.025 0.000 1.065 134 T CA 0.199 62.282 62.100 -0.028 0.000 1.105 134 T CB 1.547 70.394 68.868 -0.036 0.000 0.979 134 T HN 0.429 nan 8.240 nan 0.000 0.544 135 K N 1.323 121.714 120.400 -0.014 0.000 2.234 135 K HA 0.522 4.840 4.320 -0.002 0.000 0.282 135 K C -0.662 175.936 176.600 -0.003 0.000 1.039 135 K CA -0.757 55.527 56.287 -0.005 0.000 0.928 135 K CB 0.717 33.225 32.500 0.013 0.000 1.039 135 K HN 0.639 nan 8.250 nan 0.000 0.470 136 c N 2.545 121.140 118.600 -0.009 0.000 2.779 136 c HA 0.525 5.093 4.570 -0.002 0.000 0.314 136 c C -0.892 173.204 174.090 0.010 0.000 1.231 136 c CA -1.048 55.275 56.329 -0.011 0.000 1.652 136 c CB 0.942 43.420 42.510 -0.052 0.000 2.198 136 c HN 0.707 nan 8.230 nan 0.000 0.483 137 L N 2.664 123.900 121.223 0.022 0.000 2.319 137 L HA 0.704 5.042 4.340 -0.002 0.000 0.281 137 L C -0.825 176.053 176.870 0.013 0.000 1.005 137 L CA 0.009 54.873 54.840 0.040 0.000 0.828 137 L CB 0.362 42.472 42.059 0.085 0.000 1.227 137 L HN 0.592 nan 8.230 nan 0.000 0.415 138 I N 4.180 124.737 120.570 -0.023 0.000 2.441 138 I HA 0.639 4.807 4.170 -0.002 0.000 0.295 138 I C -0.182 175.895 176.117 -0.066 0.000 0.994 138 I CA -0.346 60.934 61.300 -0.032 0.000 1.144 138 I CB 1.906 39.883 38.000 -0.037 0.000 1.314 138 I HN 0.728 nan 8.210 nan 0.000 0.445 139 S N 3.323 118.983 115.700 -0.066 0.000 2.588 139 S HA 1.008 5.477 4.470 -0.002 0.000 0.275 139 S C -0.521 173.966 174.600 -0.188 0.000 1.130 139 S CA -0.723 57.368 58.200 -0.181 0.000 0.855 139 S CB 2.469 65.532 63.200 -0.228 0.000 1.116 139 S HN 1.142 nan 8.310 nan 0.000 0.472 140 G N -0.218 108.375 108.800 -0.344 0.000 2.316 140 G HA2 0.363 4.321 3.960 -0.002 0.000 0.296 140 G HA3 0.363 4.321 3.960 -0.002 0.000 0.296 140 G C -1.363 173.302 174.900 -0.391 0.000 1.399 140 G CA -0.847 44.072 45.100 -0.302 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.565 141 W N 1.351 122.588 121.300 -0.105 0.000 3.151 141 W HA 0.401 5.060 4.660 -0.002 0.000 0.424 141 W C 1.051 177.562 176.519 -0.014 0.000 1.012 141 W CA -0.090 57.145 57.345 -0.184 0.000 2.018 141 W CB 0.701 29.852 29.460 -0.516 0.000 1.087 141 W HN 0.796 nan 8.180 nan 0.000 0.740 142 G N 1.095 110.010 108.800 0.193 0.000 2.588 142 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.278 142 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.278 142 G C 0.067 174.907 174.900 -0.100 0.000 1.307 142 G CA -0.457 44.753 45.100 0.184 0.000 1.016 142 G HN -0.067 nan 8.290 nan 0.000 0.503 143 N N -0.771 117.692 118.700 -0.394 0.000 2.407 143 N HA -0.002 4.737 4.740 -0.002 0.000 0.250 143 N C 1.491 176.795 175.510 -0.343 0.000 1.236 143 N CA 0.772 53.332 53.050 -0.817 0.000 0.879 143 N CB 1.049 39.138 38.487 -0.664 0.000 1.088 143 N HN 0.494 nan 8.380 nan 0.000 0.450 144 T N -0.511 113.868 114.554 -0.292 0.000 3.054 144 T HA 0.454 4.802 4.350 -0.002 0.000 0.255 144 T C 0.386 175.023 174.700 -0.104 0.000 1.035 144 T CA -0.293 61.719 62.100 -0.147 0.000 0.941 144 T CB 0.081 68.888 68.868 -0.102 0.000 1.026 144 T HN 0.478 nan 8.240 nan 0.000 0.533 145 A N 1.351 124.098 122.820 -0.121 0.000 2.317 145 A HA 0.678 4.997 4.320 -0.002 0.000 0.327 145 A C 1.290 178.847 177.584 -0.045 0.000 1.178 145 A CA -0.264 51.734 52.037 -0.065 0.000 0.817 145 A CB 1.243 20.214 19.000 -0.049 0.000 1.189 145 A HN 0.371 nan 8.150 nan 0.000 0.489 146 S N 0.889 116.576 115.700 -0.021 0.000 2.470 146 S HA 0.096 4.565 4.470 -0.002 0.000 0.225 146 S C 0.728 175.332 174.600 0.007 0.000 1.006 146 S CA 0.695 58.892 58.200 -0.004 0.000 0.934 146 S CB -0.419 62.781 63.200 0.000 0.000 0.778 146 S HN 1.497 nan 8.310 nan 0.000 0.517 147 S N -0.296 115.407 115.700 0.006 0.000 2.541 147 S HA 0.770 5.238 4.470 -0.002 0.000 0.280 147 S C 0.312 174.923 174.600 0.019 0.000 1.112 147 S CA -0.360 57.850 58.200 0.017 0.000 0.925 147 S CB 1.311 64.521 63.200 0.016 0.000 1.067 147 S HN 1.459 nan 8.310 nan 0.000 0.479 148 G N 1.101 109.921 108.800 0.034 0.000 2.593 148 G HA2 0.384 4.343 3.960 -0.002 0.000 0.237 148 G HA3 0.384 4.343 3.960 -0.002 0.000 0.237 148 G C -0.157 174.779 174.900 0.059 0.000 1.312 148 G CA -0.104 45.023 45.100 0.046 0.000 0.896 148 G HN 2.160 nan 8.290 nan 0.000 0.574 149 A N -0.335 122.532 122.820 0.079 0.000 2.374 149 A HA 0.695 5.014 4.320 -0.002 0.000 0.305 149 A C -0.913 176.725 177.584 0.091 0.000 1.053 149 A CA 0.615 52.732 52.037 0.133 0.000 0.726 149 A CB 2.071 21.245 19.000 0.290 0.000 1.229 149 A HN 1.268 nan 8.150 nan 0.000 0.431 150 D N 1.697 122.087 120.400 -0.017 0.000 2.328 150 D HA 0.316 4.955 4.640 -0.002 0.000 0.243 150 D C -1.828 174.416 176.300 -0.094 0.000 1.324 150 D CA 0.091 54.091 54.000 -0.000 0.000 0.966 150 D CB 0.272 41.057 40.800 -0.026 0.000 1.324 150 D HN 0.379 nan 8.370 nan 0.000 0.549 151 Y N 2.850 123.173 120.300 0.038 0.000 2.320 151 Y HA 0.462 5.011 4.550 -0.002 0.000 0.334 151 Y C -1.432 174.496 175.900 0.047 0.000 1.055 151 Y CA -1.212 56.919 58.100 0.052 0.000 1.143 151 Y CB 1.368 39.865 38.460 0.061 0.000 1.193 151 Y HN 0.190 nan 8.280 nan 0.000 0.477 152 P HA 0.243 nan 4.420 nan 0.000 0.287 152 P C -0.637 176.753 177.300 0.151 0.000 1.270 152 P CA -0.457 62.710 63.100 0.111 0.000 0.844 152 P CB 2.051 33.782 31.700 0.052 0.000 1.068 153 D N -0.193 120.271 120.400 0.107 0.000 2.183 153 D HA -0.002 4.637 4.640 -0.002 0.000 0.205 153 D C 0.218 176.607 176.300 0.149 0.000 0.962 153 D CA 1.135 55.189 54.000 0.090 0.000 0.849 153 D CB 0.380 41.211 40.800 0.051 0.000 0.978 153 D HN 0.520 nan 8.370 nan 0.000 0.488 154 E N 0.614 120.858 120.200 0.073 0.000 2.231 154 E HA 0.248 4.597 4.350 -0.002 0.000 0.277 154 E C -0.394 176.068 176.600 -0.231 0.000 0.999 154 E CA -0.934 55.393 56.400 -0.123 0.000 0.827 154 E CB 2.058 31.675 29.700 -0.139 0.000 1.101 154 E HN -0.084 nan 8.360 nan 0.000 0.393 155 L N 3.461 124.361 121.223 -0.538 0.000 2.540 155 L HA -0.085 4.253 4.340 -0.002 0.000 0.276 155 L C -0.421 176.135 176.870 -0.524 0.000 1.212 155 L CA 0.825 55.103 54.840 -0.936 0.000 0.893 155 L CB 0.180 41.709 42.059 -0.883 0.000 1.138 155 L HN 0.406 nan 8.230 nan 0.000 0.491 156 Q N 4.305 123.791 119.800 -0.523 0.000 2.235 156 Q HA 0.438 4.776 4.340 -0.002 0.000 0.256 156 Q C -0.895 174.849 176.000 -0.427 0.000 0.951 156 Q CA -0.381 55.196 55.803 -0.377 0.000 0.890 156 Q CB 1.913 30.486 28.738 -0.274 0.000 1.279 156 Q HN 0.713 nan 8.270 nan 0.000 0.444 157 c N 1.724 119.980 118.600 -0.572 0.000 2.707 157 c HA 0.787 5.355 4.570 -0.002 0.000 0.313 157 c C -0.818 172.860 174.090 -0.688 0.000 1.209 157 c CA -0.619 55.314 56.329 -0.660 0.000 1.635 157 c CB 1.646 43.641 42.510 -0.858 0.000 2.206 157 c HN 0.770 nan 8.230 nan 0.000 0.485 158 L N 2.706 123.744 121.223 -0.309 0.000 2.505 158 L HA 0.515 4.854 4.340 -0.002 0.000 0.266 158 L C -1.466 175.455 176.870 0.085 0.000 0.954 158 L CA 0.114 54.926 54.840 -0.046 0.000 0.852 158 L CB 1.628 43.689 42.059 0.003 0.000 1.282 158 L HN 0.605 nan 8.230 nan 0.000 0.403 159 D N 4.852 125.383 120.400 0.219 0.000 2.277 159 D HA 0.696 5.335 4.640 -0.002 0.000 0.249 159 D C -0.471 175.958 176.300 0.216 0.000 1.134 159 D CA 0.210 54.326 54.000 0.192 0.000 0.863 159 D CB 1.889 42.814 40.800 0.207 0.000 1.143 159 D HN 0.759 nan 8.370 nan 0.000 0.458 160 A N 3.454 126.332 122.820 0.096 0.000 2.574 160 A HA 0.655 4.974 4.320 -0.002 0.000 0.297 160 A C -2.930 174.563 177.584 -0.152 0.000 1.062 160 A CA -1.256 50.762 52.037 -0.031 0.000 0.686 160 A CB 2.409 21.371 19.000 -0.063 0.000 1.285 160 A HN 0.281 nan 8.150 nan 0.000 0.403 161 P HA 0.452 nan 4.420 nan 0.000 0.290 161 P C -0.347 176.854 177.300 -0.165 0.000 1.275 161 P CA -0.315 62.676 63.100 -0.182 0.000 0.841 161 P CB 1.400 32.992 31.700 -0.181 0.000 1.042 162 V N 3.518 123.393 119.914 -0.064 0.000 2.599 162 V HA -0.027 4.092 4.120 -0.002 0.000 0.300 162 V C 1.007 177.094 176.094 -0.013 0.000 1.034 162 V CA 0.428 62.738 62.300 0.017 0.000 1.115 162 V CB -0.512 31.351 31.823 0.067 0.000 0.934 162 V HN 0.357 nan 8.190 nan 0.000 0.485 163 L N 4.337 125.568 121.223 0.013 0.000 2.360 163 L HA 0.463 4.801 4.340 -0.002 0.000 0.271 163 L C 0.827 177.722 176.870 0.041 0.000 1.057 163 L CA -0.353 54.488 54.840 0.003 0.000 0.803 163 L CB 1.812 43.866 42.059 -0.009 0.000 1.207 163 L HN 0.827 nan 8.230 nan 0.000 0.445 164 S N 0.238 115.952 115.700 0.023 0.000 2.576 164 S HA -0.038 4.430 4.470 -0.002 0.000 0.272 164 S C 0.733 175.362 174.600 0.050 0.000 1.352 164 S CA -0.229 57.988 58.200 0.028 0.000 1.021 164 S CB 1.037 64.247 63.200 0.016 0.000 0.887 164 S HN 0.781 nan 8.310 nan 0.000 0.542 165 Q N 1.587 121.417 119.800 0.050 0.000 2.096 165 Q HA -0.177 4.161 4.340 -0.002 0.000 0.204 165 Q C 2.294 178.328 176.000 0.056 0.000 0.982 165 Q CA 1.684 57.524 55.803 0.063 0.000 0.850 165 Q CB -0.721 28.046 28.738 0.049 0.000 0.901 165 Q HN 0.978 nan 8.270 nan 0.000 0.422 166 A N 0.970 123.813 122.820 0.039 0.000 1.902 166 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 166 A C 1.943 179.548 177.584 0.034 0.000 1.181 166 A CA 1.702 53.759 52.037 0.034 0.000 0.623 166 A CB -0.353 18.660 19.000 0.022 0.000 0.818 166 A HN 0.317 nan 8.150 nan 0.000 0.443 167 K N -1.130 119.288 120.400 0.031 0.000 2.097 167 K HA -0.136 4.182 4.320 -0.002 0.000 0.205 167 K C 2.141 178.765 176.600 0.040 0.000 1.050 167 K CA 1.214 57.516 56.287 0.024 0.000 0.938 167 K CB -0.511 31.998 32.500 0.015 0.000 0.718 167 K HN 0.564 nan 8.250 nan 0.000 0.442 168 c N 1.747 120.389 118.600 0.069 0.000 2.432 168 c HA -0.112 4.456 4.570 -0.002 0.000 0.277 168 c C 2.314 176.491 174.090 0.146 0.000 1.249 168 c CA 1.139 57.536 56.329 0.115 0.000 1.725 168 c CB -0.602 41.976 42.510 0.112 0.000 2.028 168 c HN 0.461 nan 8.230 nan 0.000 0.477 169 E N 0.379 120.645 120.200 0.110 0.000 2.077 169 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 169 E C 2.315 178.964 176.600 0.083 0.000 0.989 169 E CA 1.370 57.837 56.400 0.111 0.000 0.800 169 E CB -0.275 29.475 29.700 0.083 0.000 0.746 169 E HN 0.732 nan 8.360 nan 0.000 0.452 170 A N 0.698 123.544 122.820 0.043 0.000 1.972 170 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 170 A C 2.255 179.812 177.584 -0.044 0.000 1.169 170 A CA 1.399 53.440 52.037 0.007 0.000 0.635 170 A CB -0.220 18.779 19.000 -0.001 0.000 0.810 170 A HN 0.090 nan 8.150 nan 0.000 0.446 171 S N -2.127 113.526 115.700 -0.078 0.000 2.461 171 S HA 0.062 4.531 4.470 -0.002 0.000 0.228 171 S C -0.284 173.981 174.600 -0.557 0.000 1.005 171 S CA 0.583 58.596 58.200 -0.312 0.000 0.942 171 S CB -0.196 62.812 63.200 -0.320 0.000 0.776 171 S HN 0.618 nan 8.310 nan 0.000 0.514 172 Y N 0.585 120.908 120.300 0.039 0.000 2.513 172 Y HA 0.356 4.904 4.550 -0.003 0.000 0.341 172 Y C -3.007 172.953 175.900 0.101 0.000 1.075 172 Y CA -2.783 55.375 58.100 0.097 0.000 1.190 172 Y CB 0.307 38.856 38.460 0.149 0.000 1.111 172 Y HN -0.008 nan 8.280 nan 0.000 0.644 173 P HA 0.117 nan 4.420 nan 0.000 0.263 173 P C 1.035 178.408 177.300 0.120 0.000 1.195 173 P CA 1.478 64.644 63.100 0.110 0.000 0.762 173 P CB 0.759 32.496 31.700 0.062 0.000 0.799 174 G N 3.128 111.992 108.800 0.106 0.000 2.184 174 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.264 174 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.264 174 G C 0.820 175.777 174.900 0.096 0.000 0.975 174 G CA 0.344 45.493 45.100 0.083 0.000 0.642 174 G HN 0.551 nan 8.290 nan 0.000 0.536 175 K N -0.693 119.804 120.400 0.161 0.000 2.380 175 K HA 0.351 4.669 4.320 -0.002 0.000 0.198 175 K C 0.504 177.243 176.600 0.233 0.000 1.070 175 K CA -0.189 56.207 56.287 0.181 0.000 1.040 175 K CB 0.825 33.502 32.500 0.296 0.000 0.903 175 K HN 0.302 nan 8.250 nan 0.000 0.549 176 I N 3.201 123.900 120.570 0.215 0.000 2.297 176 I HA 0.058 4.227 4.170 -0.002 0.000 0.291 176 I C 0.902 177.102 176.117 0.138 0.000 1.033 176 I CA -0.123 61.294 61.300 0.195 0.000 1.253 176 I CB 0.411 38.510 38.000 0.164 0.000 1.396 176 I HN 0.105 nan 8.210 nan 0.000 0.476 177 T N 1.812 116.447 114.554 0.135 0.000 2.824 177 T HA 0.180 4.528 4.350 -0.002 0.000 0.277 177 T C 1.343 176.104 174.700 0.102 0.000 0.975 177 T CA -0.114 62.044 62.100 0.097 0.000 0.966 177 T CB 1.017 69.931 68.868 0.076 0.000 1.054 177 T HN 0.593 nan 8.240 nan 0.000 0.533 178 S N 0.287 116.030 115.700 0.072 0.000 2.507 178 S HA -0.066 4.403 4.470 -0.002 0.000 0.235 178 S C 1.103 175.755 174.600 0.086 0.000 0.988 178 S CA 0.246 58.485 58.200 0.065 0.000 0.944 178 S CB -0.623 62.595 63.200 0.030 0.000 0.762 178 S HN 0.718 nan 8.310 nan 0.000 0.526 179 N N 0.914 119.682 118.700 0.114 0.000 2.268 179 N HA 0.353 5.092 4.740 -0.002 0.000 0.204 179 N C -0.373 175.304 175.510 0.278 0.000 1.124 179 N CA 0.273 53.432 53.050 0.182 0.000 0.838 179 N CB 0.192 38.802 38.487 0.205 0.000 0.994 179 N HN 0.541 nan 8.380 nan 0.000 0.489 180 M N 0.303 120.058 119.600 0.258 0.000 2.591 180 M HA 0.487 4.966 4.480 -0.002 0.000 0.306 180 M C -1.163 175.356 176.300 0.366 0.000 1.190 180 M CA -1.030 54.442 55.300 0.286 0.000 0.889 180 M CB 2.485 35.204 32.600 0.197 0.000 1.728 180 M HN -0.057 nan 8.290 nan 0.000 0.458 181 F N -0.811 119.186 119.950 0.078 0.000 2.662 181 F HA 0.837 5.363 4.527 -0.001 0.000 0.312 181 F C -1.772 174.079 175.800 0.086 0.000 1.113 181 F CA -1.617 56.422 58.000 0.065 0.000 0.951 181 F CB 0.754 39.791 39.000 0.062 0.000 1.344 181 F HN 0.528 nan 8.300 nan 0.000 0.462 182 c N 1.493 120.115 118.600 0.037 0.000 2.411 182 c HA 0.857 5.425 4.570 -0.002 0.000 0.330 182 c C -0.450 173.615 174.090 -0.042 0.000 1.224 182 c CA -0.779 55.528 56.329 -0.038 0.000 1.770 182 c CB 1.183 43.704 42.510 0.019 0.000 2.297 182 c HN 0.670 nan 8.230 nan 0.000 0.507 183 V N 3.365 123.240 119.914 -0.065 0.000 2.385 183 V HA 0.359 4.477 4.120 -0.002 0.000 0.277 183 V C -0.972 175.055 176.094 -0.112 0.000 1.012 183 V CA -0.189 62.005 62.300 -0.176 0.000 0.832 183 V CB 0.225 31.755 31.823 -0.489 0.000 1.028 183 V HN 0.715 nan 8.190 nan 0.000 0.436 184 F N 3.808 123.771 119.950 0.023 0.000 2.415 184 F HA 0.478 5.004 4.527 -0.002 0.000 0.348 184 F C 1.241 177.046 175.800 0.008 0.000 1.119 184 F CA -0.674 57.335 58.000 0.014 0.000 1.069 184 F CB 1.590 40.598 39.000 0.013 0.000 1.124 184 F HN 0.276 nan 8.300 nan 0.000 0.472 185 L N 2.429 123.732 121.223 0.132 0.000 2.275 185 L HA -0.129 4.210 4.340 -0.002 0.000 0.215 185 L C 2.305 179.223 176.870 0.081 0.000 1.119 185 L CA 0.894 55.777 54.840 0.072 0.000 0.790 185 L CB -0.313 41.767 42.059 0.035 0.000 0.919 185 L HN 0.676 nan 8.230 nan 0.000 0.443 186 E N 1.125 121.399 120.200 0.122 0.000 2.511 186 E HA 0.030 4.379 4.350 -0.002 0.000 0.196 186 E C 0.791 177.425 176.600 0.057 0.000 1.066 186 E CA 0.696 57.140 56.400 0.074 0.000 0.871 186 E CB -0.097 29.640 29.700 0.061 0.000 0.863 186 E HN 0.281 nan 8.360 nan 0.000 0.520 187 G N 2.043 110.903 108.800 0.100 0.000 3.277 187 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.684 187 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.684 187 G C -0.715 174.197 174.900 0.020 0.000 0.923 187 G CA -0.007 45.136 45.100 0.072 0.000 0.779 187 G HN 0.266 nan 8.290 nan 0.000 0.508 188 K N 0.583 120.973 120.400 -0.017 0.000 7.012 188 K HA -0.041 4.278 4.320 -0.002 0.000 0.677 188 K C -0.253 176.448 176.600 0.168 0.000 2.516 188 K CA 1.644 57.951 56.287 0.034 0.000 1.841 188 K CB -0.044 32.418 32.500 -0.063 0.000 1.900 188 K HN 1.075 nan 8.250 nan 0.000 0.293 189 D N -0.393 120.079 120.400 0.121 0.000 2.755 189 D HA 0.212 4.851 4.640 -0.002 0.000 0.277 189 D C -1.163 175.192 176.300 0.091 0.000 1.261 189 D CA 0.086 54.163 54.000 0.129 0.000 0.759 189 D CB 1.262 42.122 40.800 0.100 0.000 1.279 189 D HN 0.363 nan 8.370 nan 0.000 0.420 190 S N -0.374 115.393 115.700 0.111 0.000 2.652 190 S HA 0.748 5.217 4.470 -0.002 0.000 0.270 190 S C 0.082 174.711 174.600 0.049 0.000 1.243 190 S CA -0.445 57.807 58.200 0.086 0.000 0.999 190 S CB 1.459 64.746 63.200 0.146 0.000 0.973 190 S HN 0.659 nan 8.310 nan 0.000 0.544 191 c N 0.387 119.018 118.600 0.052 0.000 3.336 191 c HA 0.544 5.113 4.570 -0.002 0.000 0.339 191 c C -1.202 172.953 174.090 0.108 0.000 1.468 191 c CA -0.521 55.839 56.329 0.053 0.000 1.287 191 c CB 1.128 43.640 42.510 0.004 0.000 1.682 191 c HN 1.022 nan 8.230 nan 0.000 0.451 192 Q N 0.708 120.592 119.800 0.140 0.000 2.286 192 Q HA 0.416 4.754 4.340 -0.002 0.000 0.290 192 Q C 0.983 177.181 176.000 0.331 0.000 1.049 192 Q CA 2.135 58.079 55.803 0.235 0.000 0.923 192 Q CB 0.228 29.127 28.738 0.269 0.000 1.183 192 Q HN 1.472 nan 8.270 nan 0.000 0.383 193 G N 2.572 111.574 108.800 0.337 0.000 2.213 193 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.226 193 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.226 193 G C 0.495 175.629 174.900 0.390 0.000 0.992 193 G CA 0.162 45.513 45.100 0.417 0.000 0.632 193 G HN 0.626 nan 8.290 nan 0.000 0.511 194 D N 1.006 121.561 120.400 0.259 0.000 2.327 194 D HA 0.380 5.019 4.640 -0.002 0.000 0.205 194 D C 1.829 178.232 176.300 0.170 0.000 0.989 194 D CA 0.881 55.002 54.000 0.201 0.000 0.873 194 D CB -0.064 40.818 40.800 0.136 0.000 0.955 194 D HN 0.856 nan 8.370 nan 0.000 0.515 195 A N 0.060 122.984 122.820 0.174 0.000 2.561 195 A HA 0.365 4.684 4.320 -0.002 0.000 0.234 195 A C 1.625 179.234 177.584 0.041 0.000 1.055 195 A CA 1.073 53.200 52.037 0.151 0.000 0.756 195 A CB -0.061 19.106 19.000 0.279 0.000 0.986 195 A HN 0.387 nan 8.150 nan 0.000 0.505 196 G N 1.307 110.129 108.800 0.037 0.000 2.268 196 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.240 196 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.240 196 G C 1.074 176.020 174.900 0.076 0.000 1.010 196 G CA 0.603 45.710 45.100 0.011 0.000 0.618 196 G HN 2.016 nan 8.290 nan 0.000 0.516 197 G N 0.861 109.727 108.800 0.109 0.000 2.621 197 G HA2 0.612 4.570 3.960 -0.002 0.000 0.271 197 G HA3 0.612 4.570 3.960 -0.002 0.000 0.271 197 G C -2.175 172.817 174.900 0.154 0.000 1.236 197 G CA -0.275 44.905 45.100 0.133 0.000 0.958 197 G HN 0.365 nan 8.290 nan 0.000 0.512 198 P HA 0.341 nan 4.420 nan 0.000 0.288 198 P C -0.839 176.532 177.300 0.119 0.000 1.267 198 P CA -0.423 62.783 63.100 0.177 0.000 0.815 198 P CB 1.920 33.806 31.700 0.310 0.000 0.989 199 V N 3.871 123.832 119.914 0.079 0.000 2.326 199 V HA 0.218 4.337 4.120 -0.002 0.000 0.281 199 V C 0.221 176.331 176.094 0.026 0.000 1.015 199 V CA -0.653 61.638 62.300 -0.014 0.000 0.823 199 V CB 1.743 33.461 31.823 -0.174 0.000 1.009 199 V HN 0.263 nan 8.190 nan 0.000 0.436 200 V N 4.322 124.248 119.914 0.020 0.000 2.398 200 V HA 0.507 4.625 4.120 -0.002 0.000 0.286 200 V C -0.211 175.882 176.094 -0.002 0.000 1.026 200 V CA -0.275 62.019 62.300 -0.010 0.000 0.868 200 V CB 1.605 33.405 31.823 -0.038 0.000 0.982 200 V HN 0.990 nan 8.190 nan 0.000 0.443 201 c N 4.317 122.910 118.600 -0.012 0.000 2.482 201 c HA 0.516 5.085 4.570 -0.002 0.000 0.317 201 c C 0.519 174.595 174.090 -0.024 0.000 1.197 201 c CA -1.127 55.194 56.329 -0.013 0.000 1.432 201 c CB 1.012 43.515 42.510 -0.013 0.000 2.062 201 c HN 0.963 nan 8.230 nan 0.000 0.471 202 N N 1.258 119.947 118.700 -0.018 0.000 2.725 202 N HA -0.179 4.560 4.740 -0.002 0.000 0.249 202 N C 0.943 176.439 175.510 -0.023 0.000 1.103 202 N CA 2.026 55.064 53.050 -0.021 0.000 0.707 202 N CB -1.373 37.095 38.487 -0.032 0.000 1.043 202 N HN 1.818 nan 8.380 nan 0.000 0.553 203 G N -1.292 107.494 108.800 -0.024 0.000 2.153 203 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.252 203 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.252 203 G C -0.039 174.818 174.900 -0.072 0.000 0.994 203 G CA 1.044 46.121 45.100 -0.039 0.000 0.698 203 G HN 0.624 nan 8.290 nan 0.000 0.521 210 Q N 1.544 121.389 119.800 0.075 0.000 2.212 210 Q HA 0.390 4.729 4.340 -0.002 0.000 0.199 210 Q C 0.720 176.893 176.000 0.289 0.000 0.950 210 Q CA 1.085 56.951 55.803 0.105 0.000 0.863 210 Q CB 0.780 29.544 28.738 0.042 0.000 0.944 210 Q HN 0.735 nan 8.270 nan 0.000 0.465 211 G N -0.589 108.411 108.800 0.333 0.000 2.619 211 G HA2 0.520 4.479 3.960 -0.002 0.000 0.296 211 G HA3 0.520 4.479 3.960 -0.002 0.000 0.296 211 G C -1.451 173.612 174.900 0.273 0.000 1.334 211 G CA -0.415 44.937 45.100 0.420 0.000 0.934 211 G HN -0.063 nan 8.290 nan 0.000 0.476 212 V N 0.963 121.052 119.914 0.292 0.000 2.417 212 V HA 0.327 4.445 4.120 -0.002 0.000 0.291 212 V C 0.410 176.673 176.094 0.283 0.000 1.024 212 V CA -0.751 61.690 62.300 0.234 0.000 0.861 212 V CB 1.599 33.522 31.823 0.166 0.000 0.985 212 V HN 0.607 nan 8.190 nan 0.000 0.436 213 V N 4.220 124.304 119.914 0.283 0.000 2.557 213 V HA 0.089 4.208 4.120 -0.002 0.000 0.301 213 V C 1.013 177.163 176.094 0.092 0.000 1.026 213 V CA 1.246 63.664 62.300 0.195 0.000 1.137 213 V CB 0.719 32.660 31.823 0.197 0.000 0.917 213 V HN 1.092 nan 8.190 nan 0.000 0.484 214 S N 4.837 120.493 115.700 -0.072 0.000 3.414 214 S HA 0.408 4.877 4.470 -0.002 0.000 0.193 214 S C -0.197 174.504 174.600 0.169 0.000 0.825 214 S CA -0.021 58.277 58.200 0.165 0.000 0.837 214 S CB 0.603 63.913 63.200 0.183 0.000 0.940 214 S HN 0.875 nan 8.310 nan 0.000 0.639 215 W N 0.359 121.506 121.300 -0.255 0.000 2.988 215 W HA 0.686 5.344 4.660 -0.002 0.000 0.355 215 W C -0.518 175.829 176.519 -0.287 0.000 1.233 215 W CA -0.540 56.656 57.345 -0.248 0.000 1.176 215 W CB 0.426 29.738 29.460 -0.247 0.000 1.477 215 W HN 0.694 nan 8.180 nan 0.000 0.582 216 G N 0.542 109.359 108.800 0.028 0.000 2.466 216 G HA2 0.348 4.307 3.960 -0.002 0.000 0.291 216 G HA3 0.348 4.307 3.960 -0.002 0.000 0.291 216 G C -1.889 173.165 174.900 0.256 0.000 1.460 216 G CA -0.751 44.292 45.100 -0.094 0.000 0.791 216 G HN 0.340 nan 8.290 nan 0.000 0.505 220 c N 0.868 119.500 118.600 0.054 0.000 3.465 220 c HA 0.824 5.392 4.570 -0.002 0.000 0.193 220 c C -0.436 173.677 174.090 0.039 0.000 1.515 220 c CA -0.774 55.581 56.329 0.043 0.000 1.340 220 c CB -0.882 41.647 42.510 0.031 0.000 1.928 220 c HN 0.646 nan 8.230 nan 0.000 0.510 221 Q N 0.149 119.972 119.800 0.038 0.000 2.920 221 Q HA 0.145 4.484 4.340 -0.002 0.000 0.255 221 Q C -1.374 174.637 176.000 0.018 0.000 0.976 221 Q CA -0.366 55.452 55.803 0.024 0.000 0.862 221 Q CB 0.772 29.523 28.738 0.023 0.000 1.952 221 Q HN 0.529 nan 8.270 nan 0.000 0.489 222 K N 1.585 121.989 120.400 0.007 0.000 2.451 222 K HA 0.067 4.386 4.320 -0.002 0.000 0.280 222 K C 0.580 177.165 176.600 -0.024 0.000 1.020 222 K CA 0.353 56.641 56.287 0.002 0.000 1.008 222 K CB 0.167 32.667 32.500 -0.001 0.000 0.917 222 K HN 0.711 nan 8.250 nan 0.000 0.478 223 N N 1.583 120.267 118.700 -0.027 0.000 2.778 223 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 223 N C -1.180 174.236 175.510 -0.157 0.000 1.069 223 N CA 1.191 54.197 53.050 -0.073 0.000 0.831 223 N CB -0.259 38.180 38.487 -0.080 0.000 1.142 223 N HN 0.455 nan 8.380 nan 0.000 0.573 224 K N 0.116 120.454 120.400 -0.104 0.000 3.084 224 K HA 0.337 4.656 4.320 -0.002 0.000 0.172 224 K C -2.619 174.009 176.600 0.046 0.000 1.078 224 K CA -1.279 54.931 56.287 -0.127 0.000 0.875 224 K CB 1.398 33.853 32.500 -0.075 0.000 1.064 224 K HN 0.283 nan 8.250 nan 0.000 0.597 225 P HA 0.004 nan 4.420 nan 0.000 0.272 225 P C 0.505 177.841 177.300 0.060 0.000 1.230 225 P CA -0.034 63.116 63.100 0.084 0.000 0.788 225 P CB 0.816 32.551 31.700 0.058 0.000 0.949 226 G N 0.467 109.260 108.800 -0.012 0.000 2.554 226 G HA2 0.358 4.317 3.960 -0.002 0.000 0.238 226 G HA3 0.358 4.317 3.960 -0.002 0.000 0.238 226 G C -0.454 174.115 174.900 -0.552 0.000 1.259 226 G CA -0.372 44.543 45.100 -0.308 0.000 0.843 226 G HN 0.358 nan 8.290 nan 0.000 0.582 227 V N 1.514 120.793 119.914 -1.057 0.000 2.483 227 V HA 0.481 4.599 4.120 -0.002 0.000 0.295 227 V C -0.917 174.495 176.094 -1.136 0.000 1.035 227 V CA -0.597 61.044 62.300 -1.099 0.000 0.896 227 V CB 1.066 31.809 31.823 -1.800 0.000 0.986 227 V HN 0.621 nan 8.190 nan 0.000 0.447 228 Y N 0.606 120.601 120.300 -0.509 0.000 2.462 228 Y HA 0.477 5.025 4.550 -0.002 0.000 0.346 228 Y C 0.709 176.562 175.900 -0.080 0.000 0.976 228 Y CA -0.832 57.040 58.100 -0.380 0.000 1.044 228 Y CB 1.974 39.984 38.460 -0.749 0.000 1.230 228 Y HN 0.551 nan 8.280 nan 0.000 0.455 229 T N 2.870 117.559 114.554 0.225 0.000 2.870 229 T HA 0.069 4.418 4.350 -0.002 0.000 0.300 229 T C 0.033 175.034 174.700 0.502 0.000 0.989 229 T CA -0.525 61.760 62.100 0.307 0.000 1.139 229 T CB 0.222 69.199 68.868 0.181 0.000 0.920 229 T HN 0.390 nan 8.240 nan 0.000 0.537 230 K N 3.942 124.667 120.400 0.542 0.000 2.171 230 K HA 0.205 4.524 4.320 -0.002 0.000 0.274 230 K C 1.024 177.874 176.600 0.418 0.000 1.110 230 K CA -0.327 56.227 56.287 0.446 0.000 0.952 230 K CB -0.069 32.597 32.500 0.277 0.000 1.309 230 K HN 0.387 nan 8.250 nan 0.000 0.414 231 V N 4.188 124.328 119.914 0.376 0.000 2.392 231 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 231 V C 1.743 178.022 176.094 0.309 0.000 1.059 231 V CA 1.617 64.141 62.300 0.373 0.000 1.051 231 V CB -0.873 31.105 31.823 0.259 0.000 0.658 231 V HN 0.780 nan 8.190 nan 0.000 0.455 232 Y N 2.135 122.487 120.300 0.087 0.000 2.241 232 Y HA -0.271 4.278 4.550 -0.002 0.000 0.286 232 Y C 2.237 178.127 175.900 -0.017 0.000 1.166 232 Y CA 1.995 60.103 58.100 0.013 0.000 1.203 232 Y CB -0.324 38.101 38.460 -0.058 0.000 0.977 232 Y HN 0.332 nan 8.280 nan 0.000 0.529 233 N N -1.143 117.505 118.700 -0.087 0.000 2.550 233 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 233 N C 0.159 175.300 175.510 -0.614 0.000 1.110 233 N CA 0.976 53.792 53.050 -0.389 0.000 0.912 233 N CB -0.301 37.915 38.487 -0.452 0.000 0.968 233 N HN 0.497 nan 8.380 nan 0.000 0.448 234 Y N -1.360 118.949 120.300 0.016 0.000 2.531 234 Y HA 0.264 4.813 4.550 -0.002 0.000 0.249 234 Y C 1.766 177.754 175.900 0.146 0.000 1.168 234 Y CA -0.294 57.897 58.100 0.151 0.000 1.226 234 Y CB 0.222 38.828 38.460 0.242 0.000 1.177 234 Y HN -0.202 nan 8.280 nan 0.000 0.527 235 V N 0.675 120.617 119.914 0.047 0.000 2.287 235 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 235 V C 2.490 178.583 176.094 -0.000 0.000 1.053 235 V CA 2.289 64.585 62.300 -0.007 0.000 1.027 235 V CB -0.284 31.455 31.823 -0.140 0.000 0.646 235 V HN 0.355 nan 8.190 nan 0.000 0.447 236 K N -1.344 119.046 120.400 -0.016 0.000 2.057 236 K HA -0.266 4.053 4.320 -0.002 0.000 0.207 236 K C 2.040 178.677 176.600 0.062 0.000 1.049 236 K CA 2.030 58.317 56.287 -0.001 0.000 0.931 236 K CB -0.310 32.183 32.500 -0.011 0.000 0.714 236 K HN 0.570 nan 8.250 nan 0.000 0.440 237 W N 1.622 122.926 121.300 0.006 0.000 2.358 237 W HA -0.160 4.498 4.660 -0.003 0.000 0.303 237 W C 1.485 178.000 176.519 -0.007 0.000 1.208 237 W CA 1.526 58.898 57.345 0.045 0.000 1.274 237 W CB -0.218 29.367 29.460 0.208 0.000 1.138 237 W HN 0.010 nan 8.180 nan 0.000 0.515 238 I N 0.789 121.309 120.570 -0.083 0.000 2.179 238 I HA -0.342 3.827 4.170 -0.002 0.000 0.242 238 I C 2.417 178.276 176.117 -0.430 0.000 1.088 238 I CA 1.776 62.862 61.300 -0.356 0.000 1.357 238 I CB -0.611 37.340 38.000 -0.082 0.000 1.051 238 I HN -0.075 nan 8.210 nan 0.000 0.409 239 K N 0.596 120.842 120.400 -0.256 0.000 2.097 239 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 239 K C 1.802 178.235 176.600 -0.278 0.000 1.050 239 K CA 1.583 57.721 56.287 -0.249 0.000 0.938 239 K CB -0.331 32.081 32.500 -0.146 0.000 0.718 239 K HN 0.431 nan 8.250 nan 0.000 0.442 240 N N -0.085 118.462 118.700 -0.255 0.000 2.142 240 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 240 N C 1.607 176.922 175.510 -0.326 0.000 1.023 240 N CA 1.317 54.230 53.050 -0.227 0.000 0.852 240 N CB 0.006 38.405 38.487 -0.146 0.000 0.998 240 N HN 0.093 nan 8.380 nan 0.000 0.424 241 T N 1.375 115.605 114.554 -0.540 0.000 2.777 241 T HA -0.038 4.311 4.350 -0.002 0.000 0.266 241 T C 1.976 176.324 174.700 -0.588 0.000 1.040 241 T CA 0.726 62.465 62.100 -0.602 0.000 1.141 241 T CB -0.165 68.113 68.868 -0.984 0.000 0.868 241 T HN 0.166 nan 8.240 nan 0.000 0.444 242 I N 1.398 121.482 120.570 -0.810 0.000 2.127 242 I HA -0.216 3.953 4.170 -0.002 0.000 0.241 242 I C 2.946 178.863 176.117 -0.334 0.000 1.075 242 I CA 1.277 62.037 61.300 -0.899 0.000 1.334 242 I CB -0.516 36.902 38.000 -0.970 0.000 1.040 242 I HN 0.192 nan 8.210 nan 0.000 0.405 243 A N 0.620 123.287 122.820 -0.255 0.000 1.940 243 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 243 A C 2.411 179.952 177.584 -0.073 0.000 1.176 243 A CA 1.948 53.910 52.037 -0.124 0.000 0.631 243 A CB -0.797 18.134 19.000 -0.114 0.000 0.814 243 A HN 0.473 nan 8.150 nan 0.000 0.446 244 A N -1.175 121.586 122.820 -0.097 0.000 2.167 244 A HA 0.025 4.344 4.320 -0.002 0.000 0.214 244 A C 1.258 178.852 177.584 0.015 0.000 1.151 244 A CA 0.921 52.932 52.037 -0.043 0.000 0.735 244 A CB -0.188 18.775 19.000 -0.061 0.000 0.802 244 A HN 0.517 nan 8.150 nan 0.000 0.467 245 N N -0.202 118.536 118.700 0.063 0.000 2.433 245 N HA 0.176 4.914 4.740 -0.002 0.000 0.270 245 N C -0.687 174.970 175.510 0.245 0.000 1.354 245 N CA 0.077 53.237 53.050 0.183 0.000 0.889 245 N CB 0.925 39.623 38.487 0.352 0.000 1.285 245 N HN 0.190 nan 8.380 nan 0.000 0.503 246 S N 0.000 115.791 115.700 0.151 0.000 2.498 246 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 246 S CA 0.000 58.288 58.200 0.146 0.000 1.107 246 S CB 0.000 63.268 63.200 0.113 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517