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 3c60_1_F DATA FIRST_RESID 1 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILELAT PSQTSVYFcA SGDFWGDTLY DATA SEQUENCE FGAGTRLSVL EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVCTDP QPLKEQPALN DSRYALSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.049 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 V N 1.028 120.943 119.914 0.002 0.000 2.555 2 V HA 0.844 4.964 4.120 0.001 0.000 0.302 2 V C -0.479 175.643 176.094 0.046 0.000 1.038 2 V CA 0.678 62.992 62.300 0.023 0.000 0.887 2 V CB 1.622 33.472 31.823 0.045 0.000 0.991 2 V HN 1.827 nan 8.190 nan 0.000 0.434 3 T N 3.479 118.059 114.554 0.042 0.000 2.912 3 T HA 0.635 4.986 4.350 0.001 0.000 0.299 3 T C -0.969 173.772 174.700 0.068 0.000 1.052 3 T CA -0.773 61.358 62.100 0.053 0.000 0.996 3 T CB 1.776 70.668 68.868 0.040 0.000 1.070 3 T HN 0.732 nan 8.240 nan 0.000 0.465 4 Q N 1.217 121.065 119.800 0.080 0.000 2.316 4 Q HA 0.702 5.043 4.340 0.001 0.000 0.264 4 Q C -0.956 175.093 176.000 0.082 0.000 0.987 4 Q CA -0.893 54.984 55.803 0.123 0.000 0.852 4 Q CB 2.214 31.052 28.738 0.166 0.000 1.287 4 Q HN 0.688 nan 8.270 nan 0.000 0.448 5 S N 3.300 119.051 115.700 0.085 0.000 2.594 5 S HA 0.533 5.003 4.470 0.001 0.000 0.296 5 S C -2.479 172.129 174.600 0.015 0.000 1.124 5 S CA -1.117 57.103 58.200 0.034 0.000 1.011 5 S CB 1.483 64.700 63.200 0.028 0.000 1.016 5 S HN 0.438 nan 8.310 nan 0.000 0.485 6 P HA 0.370 nan 4.420 nan 0.000 0.281 6 P C 0.248 177.511 177.300 -0.062 0.000 1.249 6 P CA -0.662 62.415 63.100 -0.038 0.000 0.810 6 P CB 0.934 32.604 31.700 -0.050 0.000 1.008 7 R N 1.532 121.969 120.500 -0.105 0.000 2.115 7 R HA 0.024 4.365 4.340 0.001 0.000 0.230 7 R C 0.731 176.872 176.300 -0.265 0.000 1.111 7 R CA 1.108 57.106 56.100 -0.170 0.000 0.976 7 R CB -0.558 29.611 30.300 -0.219 0.000 0.870 7 R HN 0.702 nan 8.270 nan 0.000 0.445 8 N N -0.373 118.160 118.700 -0.278 0.000 2.555 8 N HA 0.383 5.123 4.740 0.001 0.000 0.265 8 N C -1.511 173.944 175.510 -0.093 0.000 1.135 8 N CA -0.798 52.074 53.050 -0.296 0.000 0.925 8 N CB 2.340 40.486 38.487 -0.569 0.000 1.662 8 N HN -0.297 nan 8.380 nan 0.000 0.489 9 K N 0.515 120.933 120.400 0.029 0.000 2.587 9 K HA 0.451 4.772 4.320 0.001 0.000 0.276 9 K C -1.810 174.846 176.600 0.094 0.000 0.956 9 K CA -0.477 55.840 56.287 0.050 0.000 0.857 9 K CB 2.407 34.899 32.500 -0.013 0.000 1.431 9 K HN 0.433 nan 8.250 nan 0.000 0.420 10 V N 1.167 121.096 119.914 0.026 0.000 2.667 10 V HA 0.982 5.102 4.120 0.001 0.000 0.308 10 V C -0.599 175.497 176.094 0.004 0.000 1.048 10 V CA -0.760 61.544 62.300 0.005 0.000 0.928 10 V CB 1.513 33.307 31.823 -0.047 0.000 1.004 10 V HN 0.858 nan 8.190 nan 0.000 0.444 11 A N 2.443 125.272 122.820 0.016 0.000 2.574 11 A HA 0.741 5.061 4.320 0.001 0.000 0.297 11 A C -1.071 176.528 177.584 0.025 0.000 1.062 11 A CA -0.527 51.516 52.037 0.009 0.000 0.686 11 A CB 1.868 20.861 19.000 -0.012 0.000 1.285 11 A HN 1.048 nan 8.150 nan 0.000 0.403 12 V N 1.529 121.457 119.914 0.024 0.000 2.649 12 V HA 0.518 4.638 4.120 0.001 0.000 0.292 12 V C 1.023 177.128 176.094 0.017 0.000 1.055 12 V CA 0.618 62.938 62.300 0.033 0.000 1.023 12 V CB 1.286 33.131 31.823 0.036 0.000 0.992 12 V HN 1.224 nan 8.190 nan 0.000 0.480 13 T N 4.908 119.476 114.554 0.024 0.000 2.906 13 T HA 0.254 4.604 4.350 0.001 0.000 0.329 13 T C 1.350 176.048 174.700 -0.002 0.000 1.091 13 T CA 1.470 63.577 62.100 0.011 0.000 1.127 13 T CB -0.041 68.839 68.868 0.020 0.000 1.035 13 T HN 2.242 nan 8.240 nan 0.000 0.547 14 G N 2.120 110.911 108.800 -0.016 0.000 2.196 14 G HA2 -0.243 3.717 3.960 0.001 0.000 0.268 14 G HA3 -0.243 3.717 3.960 0.001 0.000 0.268 14 G C 0.780 175.663 174.900 -0.029 0.000 0.975 14 G CA 0.721 45.808 45.100 -0.022 0.000 0.648 14 G HN 1.201 nan 8.290 nan 0.000 0.538 15 G N -0.288 108.495 108.800 -0.030 0.000 2.467 15 G HA2 0.461 4.422 3.960 0.001 0.000 0.243 15 G HA3 0.461 4.422 3.960 0.001 0.000 0.243 15 G C 0.211 175.077 174.900 -0.056 0.000 1.521 15 G CA 0.758 45.837 45.100 -0.035 0.000 1.055 15 G HN 1.164 nan 8.290 nan 0.000 0.553 16 K N -0.947 119.414 120.400 -0.065 0.000 2.707 16 K HA 0.416 4.736 4.320 0.001 0.000 0.283 16 K C -1.169 175.372 176.600 -0.099 0.000 1.105 16 K CA -0.384 55.852 56.287 -0.085 0.000 1.018 16 K CB 1.176 33.634 32.500 -0.070 0.000 1.315 16 K HN 0.315 nan 8.250 nan 0.000 0.495 17 V N 2.134 121.968 119.914 -0.134 0.000 2.612 17 V HA 0.642 4.762 4.120 0.001 0.000 0.301 17 V C -0.221 175.758 176.094 -0.192 0.000 1.046 17 V CA -0.714 61.493 62.300 -0.154 0.000 0.946 17 V CB 1.933 33.649 31.823 -0.179 0.000 1.003 17 V HN 0.773 nan 8.190 nan 0.000 0.459 18 T N 4.749 119.191 114.554 -0.187 0.000 3.008 18 T HA 0.483 4.833 4.350 0.001 0.000 0.328 18 T C -0.541 174.017 174.700 -0.237 0.000 1.020 18 T CA -0.253 61.720 62.100 -0.212 0.000 1.043 18 T CB 0.431 69.212 68.868 -0.145 0.000 1.010 18 T HN 0.395 nan 8.240 nan 0.000 0.466 19 L N 2.758 123.752 121.223 -0.382 0.000 2.281 19 L HA 0.560 4.900 4.340 0.001 0.000 0.285 19 L C 0.712 177.421 176.870 -0.267 0.000 1.074 19 L CA -0.407 54.194 54.840 -0.398 0.000 0.817 19 L CB 1.233 42.831 42.059 -0.768 0.000 1.168 19 L HN 0.496 nan 8.230 nan 0.000 0.434 20 S N 2.655 118.346 115.700 -0.015 0.000 2.593 20 S HA 0.612 5.083 4.470 0.001 0.000 0.297 20 S C -0.925 173.862 174.600 0.312 0.000 1.112 20 S CA -0.502 57.769 58.200 0.118 0.000 1.043 20 S CB 1.538 64.771 63.200 0.055 0.000 1.054 20 S HN 0.729 nan 8.310 nan 0.000 0.516 21 c N 4.917 123.703 118.600 0.310 0.000 2.642 21 c HA 0.660 5.230 4.570 0.001 0.000 0.344 21 c C -1.342 172.836 174.090 0.147 0.000 1.110 21 c CA -0.710 55.758 56.329 0.233 0.000 1.298 21 c CB 0.736 43.354 42.510 0.181 0.000 1.827 21 c HN 0.946 nan 8.230 nan 0.000 0.467 22 N N 5.046 123.799 118.700 0.089 0.000 2.461 22 N HA 0.291 5.031 4.740 0.001 0.000 0.284 22 N C -1.276 174.249 175.510 0.025 0.000 1.049 22 N CA -0.036 53.050 53.050 0.060 0.000 0.889 22 N CB 1.926 40.442 38.487 0.048 0.000 1.365 22 N HN 0.924 nan 8.380 nan 0.000 0.499 23 Q N 3.283 123.088 119.800 0.007 0.000 2.274 23 Q HA 0.352 4.692 4.340 0.001 0.000 0.260 23 Q C -0.495 175.459 176.000 -0.077 0.000 0.974 23 Q CA -0.167 55.613 55.803 -0.039 0.000 0.876 23 Q CB 1.601 30.312 28.738 -0.045 0.000 1.297 23 Q HN 0.518 nan 8.270 nan 0.000 0.446 24 T N 2.118 116.605 114.554 -0.112 0.000 2.739 24 T HA -0.057 4.293 4.350 0.001 0.000 0.249 24 T C -0.058 174.522 174.700 -0.199 0.000 1.050 24 T CA 1.063 63.089 62.100 -0.124 0.000 1.165 24 T CB -0.475 68.328 68.868 -0.109 0.000 0.872 24 T HN 0.865 nan 8.240 nan 0.000 0.411 25 N N 3.156 121.668 118.700 -0.314 0.000 2.142 25 N HA -0.093 4.648 4.740 0.001 0.000 0.282 25 N C -0.655 174.559 175.510 -0.494 0.000 1.342 25 N CA 0.220 52.979 53.050 -0.484 0.000 0.831 25 N CB -0.953 37.039 38.487 -0.823 0.000 1.083 25 N HN 0.365 nan 8.380 nan 0.000 0.492 26 N N 1.533 120.068 118.700 -0.276 0.000 2.526 26 N HA -0.078 4.662 4.740 0.001 0.000 0.302 26 N C -0.672 174.799 175.510 -0.065 0.000 1.232 26 N CA 0.156 53.117 53.050 -0.147 0.000 1.127 26 N CB -0.353 38.082 38.487 -0.086 0.000 1.476 26 N HN 0.599 nan 8.380 nan 0.000 0.498 27 H N 0.182 119.170 119.070 -0.137 0.000 2.458 27 H HA 0.141 4.697 4.556 0.001 0.000 0.330 27 H C 0.475 175.681 175.328 -0.204 0.000 1.111 27 H CA -0.953 54.995 56.048 -0.167 0.000 1.245 27 H CB 1.408 31.098 29.762 -0.119 0.000 1.456 27 H HN 0.400 nan 8.280 nan 0.000 0.488 28 N N 1.010 119.581 118.700 -0.216 0.000 2.251 28 N HA -0.072 4.668 4.740 0.001 0.000 0.181 28 N C -0.226 175.161 175.510 -0.206 0.000 1.019 28 N CA 0.466 53.341 53.050 -0.292 0.000 0.862 28 N CB 0.272 38.339 38.487 -0.700 0.000 0.992 28 N HN 0.519 nan 8.380 nan 0.000 0.429 29 N N 0.386 118.973 118.700 -0.189 0.000 2.508 29 N HA 0.401 5.142 4.740 0.001 0.000 0.285 29 N C -0.838 174.552 175.510 -0.201 0.000 1.144 29 N CA -0.046 52.887 53.050 -0.195 0.000 0.978 29 N CB 1.236 39.693 38.487 -0.050 0.000 1.180 29 N HN -0.050 nan 8.380 nan 0.000 0.484 30 M N 1.860 121.166 119.600 -0.489 0.000 2.433 30 M HA 0.378 4.858 4.480 0.001 0.000 0.290 30 M C -1.792 174.237 176.300 -0.452 0.000 1.173 30 M CA -0.632 54.489 55.300 -0.298 0.000 0.905 30 M CB 2.060 34.486 32.600 -0.290 0.000 1.692 30 M HN 0.482 nan 8.290 nan 0.000 0.462 31 Y N -0.484 119.806 120.300 -0.015 0.000 2.545 31 Y HA 0.523 5.074 4.550 0.000 0.000 0.348 31 Y C -1.369 174.460 175.900 -0.117 0.000 1.002 31 Y CA -1.060 57.044 58.100 0.006 0.000 1.039 31 Y CB 1.518 39.837 38.460 -0.235 0.000 1.271 31 Y HN 0.649 nan 8.280 nan 0.000 0.467 32 W N 2.338 123.762 121.300 0.206 0.000 2.453 32 W HA 0.556 5.216 4.660 0.000 0.000 0.310 32 W C -1.448 175.089 176.519 0.031 0.000 1.000 32 W CA -0.570 56.852 57.345 0.127 0.000 1.367 32 W CB 0.913 30.379 29.460 0.011 0.000 1.269 32 W HN 0.426 nan 8.180 nan 0.000 0.418 33 Y N 1.962 122.536 120.300 0.458 0.000 2.419 33 Y HA 0.550 5.101 4.550 0.001 0.000 0.328 33 Y C 0.420 176.532 175.900 0.354 0.000 1.162 33 Y CA -1.118 57.198 58.100 0.360 0.000 1.174 33 Y CB 1.687 40.374 38.460 0.378 0.000 1.228 33 Y HN 0.165 nan 8.280 nan 0.000 0.473 34 R N 2.730 123.433 120.500 0.339 0.000 2.409 34 R HA 0.266 4.606 4.340 0.001 0.000 0.313 34 R C -1.288 175.042 176.300 0.049 0.000 0.953 34 R CA -0.651 55.444 56.100 -0.008 0.000 0.849 34 R CB 1.124 31.316 30.300 -0.181 0.000 1.171 34 R HN 0.815 nan 8.270 nan 0.000 0.458 35 Q N 3.847 123.684 119.800 0.062 0.000 2.261 35 Q HA 0.204 4.545 4.340 0.001 0.000 0.252 35 Q C -1.078 174.940 176.000 0.030 0.000 0.915 35 Q CA -0.028 55.833 55.803 0.097 0.000 0.915 35 Q CB 1.116 29.997 28.738 0.238 0.000 1.204 35 Q HN 0.667 nan 8.270 nan 0.000 0.421 36 D N 1.903 122.338 120.400 0.058 0.000 2.812 36 D HA 0.295 4.935 4.640 0.001 0.000 0.318 36 D C -1.050 175.272 176.300 0.037 0.000 1.234 36 D CA -0.562 53.477 54.000 0.065 0.000 0.989 36 D CB 1.438 42.323 40.800 0.141 0.000 1.442 36 D HN 0.421 nan 8.370 nan 0.000 0.537 37 T N -0.802 113.757 114.554 0.008 0.000 2.824 37 T HA 0.513 4.863 4.350 0.001 0.000 0.280 37 T C 0.909 175.487 174.700 -0.203 0.000 0.995 37 T CA 0.376 62.439 62.100 -0.061 0.000 1.009 37 T CB 1.300 70.142 68.868 -0.042 0.000 0.955 37 T HN 0.722 nan 8.240 nan 0.000 0.452 38 G N 1.820 110.481 108.800 -0.231 0.000 2.159 38 G HA2 -0.236 3.724 3.960 0.001 0.000 0.256 38 G HA3 -0.236 3.724 3.960 0.001 0.000 0.256 38 G C 0.427 174.966 174.900 -0.602 0.000 0.977 38 G CA 0.340 45.199 45.100 -0.402 0.000 0.652 38 G HN 0.829 nan 8.290 nan 0.000 0.531 39 H N -1.134 117.937 119.070 0.001 0.000 3.787 39 H HA 0.333 4.889 4.556 0.001 0.000 0.262 39 H C 1.946 177.271 175.328 -0.005 0.000 1.181 39 H CA 0.723 56.774 56.048 0.006 0.000 1.159 39 H CB 0.203 29.975 29.762 0.018 0.000 1.563 39 H HN 1.321 nan 8.280 nan 0.000 0.699 40 G N 2.392 111.224 108.800 0.053 0.000 2.634 40 G HA2 -0.338 3.623 3.960 0.001 0.000 0.309 40 G HA3 -0.338 3.623 3.960 0.001 0.000 0.309 40 G C 0.019 174.930 174.900 0.019 0.000 1.265 40 G CA 0.427 45.527 45.100 -0.001 0.000 0.998 40 G HN 0.203 nan 8.290 nan 0.000 0.551 41 L N 0.918 122.122 121.223 -0.031 0.000 2.307 41 L HA 0.658 4.998 4.340 0.001 0.000 0.282 41 L C 0.790 177.729 176.870 0.114 0.000 1.051 41 L CA -0.455 54.380 54.840 -0.009 0.000 0.804 41 L CB 1.436 43.349 42.059 -0.243 0.000 1.197 41 L HN 0.532 nan 8.230 nan 0.000 0.431 42 R N 2.518 123.177 120.500 0.265 0.000 2.686 42 R HA 0.526 4.866 4.340 0.001 0.000 0.283 42 R C -1.283 175.263 176.300 0.410 0.000 0.978 42 R CA -1.001 55.266 56.100 0.278 0.000 0.897 42 R CB 2.725 33.093 30.300 0.113 0.000 1.192 42 R HN 0.343 nan 8.270 nan 0.000 0.457 43 L N 3.526 124.893 121.223 0.240 0.000 2.305 43 L HA 0.349 4.689 4.340 0.001 0.000 0.281 43 L C 0.244 177.056 176.870 -0.097 0.000 1.085 43 L CA 0.369 55.129 54.840 -0.134 0.000 0.813 43 L CB 0.869 42.794 42.059 -0.224 0.000 1.157 43 L HN 0.736 nan 8.230 nan 0.000 0.436 44 I N 2.389 122.875 120.570 -0.141 0.000 3.136 44 I HA 0.196 4.366 4.170 0.001 0.000 0.262 44 I C -0.059 175.847 176.117 -0.352 0.000 1.132 44 I CA -0.247 60.870 61.300 -0.304 0.000 1.450 44 I CB 0.161 37.895 38.000 -0.444 0.000 1.315 44 I HN 0.570 nan 8.210 nan 0.000 0.460 45 H N -0.991 118.182 119.070 0.172 0.000 3.038 45 H HA 0.469 5.025 4.556 0.000 0.000 0.362 45 H C -1.529 174.061 175.328 0.437 0.000 1.167 45 H CA -0.704 55.511 56.048 0.277 0.000 1.197 45 H CB 2.213 32.122 29.762 0.245 0.000 1.840 45 H HN 0.059 nan 8.280 nan 0.000 0.540 46 Y N -0.478 119.891 120.300 0.115 0.000 2.705 46 Y HA 0.778 5.328 4.550 0.000 0.000 0.332 46 Y C -0.821 174.705 175.900 -0.622 0.000 1.157 46 Y CA -1.154 56.751 58.100 -0.324 0.000 1.091 46 Y CB 1.929 39.987 38.460 -0.669 0.000 1.301 46 Y HN 0.499 nan 8.280 nan 0.000 0.488 47 S N -0.380 114.773 115.700 -0.912 0.000 2.546 47 S HA 0.373 4.843 4.470 0.001 0.000 0.272 47 S C -1.333 172.849 174.600 -0.697 0.000 1.140 47 S CA -0.643 57.016 58.200 -0.902 0.000 0.920 47 S CB 0.616 63.194 63.200 -1.036 0.000 1.083 47 S HN 0.661 nan 8.310 nan 0.000 0.476 48 Y N 3.228 123.342 120.300 -0.310 0.000 2.546 48 Y HA 0.472 5.023 4.550 0.000 0.000 0.287 48 Y C 1.636 177.457 175.900 -0.131 0.000 1.158 48 Y CA 0.579 58.575 58.100 -0.174 0.000 1.307 48 Y CB 0.088 38.476 38.460 -0.120 0.000 1.036 48 Y HN 1.012 nan 8.280 nan 0.000 0.532 49 G N -1.274 107.472 108.800 -0.091 0.000 2.324 49 G HA2 0.425 4.385 3.960 0.001 0.000 0.293 49 G HA3 0.425 4.385 3.960 0.001 0.000 0.293 49 G C -1.365 173.473 174.900 -0.104 0.000 1.297 49 G CA -0.720 44.335 45.100 -0.076 0.000 0.853 49 G HN 0.187 nan 8.290 nan 0.000 0.535 50 A N -0.777 122.006 122.820 -0.062 0.000 2.565 50 A HA 0.549 4.869 4.320 0.001 0.000 0.237 50 A C 1.880 179.438 177.584 -0.044 0.000 1.053 50 A CA 2.252 54.261 52.037 -0.046 0.000 0.755 50 A CB -0.395 18.592 19.000 -0.022 0.000 0.980 50 A HN 2.901 nan 8.150 nan 0.000 0.506 51 G N 0.924 109.699 108.800 -0.042 0.000 2.234 51 G HA2 -0.211 3.750 3.960 0.001 0.000 0.260 51 G HA3 -0.211 3.750 3.960 0.001 0.000 0.260 51 G C 0.661 175.523 174.900 -0.063 0.000 0.987 51 G CA 0.970 46.046 45.100 -0.039 0.000 0.625 51 G HN 2.011 nan 8.290 nan 0.000 0.532 52 S N 0.417 116.057 115.700 -0.100 0.000 2.565 52 S HA 0.793 5.263 4.470 0.001 0.000 0.290 52 S C -0.031 174.423 174.600 -0.244 0.000 1.150 52 S CA 1.004 59.115 58.200 -0.148 0.000 1.058 52 S CB 1.634 64.757 63.200 -0.127 0.000 1.032 52 S HN 1.624 nan 8.310 nan 0.000 0.510 53 T N 1.289 115.682 114.554 -0.269 0.000 3.295 53 T HA 0.566 4.917 4.350 0.001 0.000 0.331 53 T C -1.337 173.136 174.700 -0.378 0.000 1.142 53 T CA -0.826 61.087 62.100 -0.311 0.000 1.078 53 T CB 1.441 70.209 68.868 -0.167 0.000 1.150 53 T HN 0.496 nan 8.240 nan 0.000 0.465 54 E N 1.241 121.087 120.200 -0.590 0.000 2.256 54 E HA 0.537 4.888 4.350 0.001 0.000 0.267 54 E C -0.840 175.606 176.600 -0.257 0.000 0.892 54 E CA -0.896 55.115 56.400 -0.649 0.000 0.775 54 E CB 1.716 30.533 29.700 -1.472 0.000 1.207 54 E HN 0.589 nan 8.360 nan 0.000 0.420 55 K N 1.191 121.603 120.400 0.020 0.000 2.322 55 K HA 0.449 4.769 4.320 0.001 0.000 0.283 55 K C 0.421 177.211 176.600 0.318 0.000 1.042 55 K CA -0.193 56.255 56.287 0.270 0.000 0.958 55 K CB 1.195 33.808 32.500 0.190 0.000 0.984 55 K HN 0.610 nan 8.250 nan 0.000 0.473 56 G N 1.273 110.214 108.800 0.235 0.000 2.666 56 G HA2 -0.032 3.929 3.960 0.001 0.000 0.207 56 G HA3 -0.032 3.929 3.960 0.001 0.000 0.207 56 G C 0.192 175.142 174.900 0.084 0.000 1.481 56 G CA -0.263 44.947 45.100 0.183 0.000 1.071 56 G HN 0.608 nan 8.290 nan 0.000 0.572 57 D N -0.279 120.142 120.400 0.035 0.000 2.249 57 D HA -0.006 4.634 4.640 0.001 0.000 0.205 57 D C 1.116 177.418 176.300 0.003 0.000 0.962 57 D CA 0.857 54.876 54.000 0.032 0.000 0.860 57 D CB 0.437 41.261 40.800 0.040 0.000 0.955 57 D HN 0.385 nan 8.370 nan 0.000 0.505 58 I N -1.852 118.692 120.570 -0.042 0.000 2.782 58 I HA 0.290 4.460 4.170 0.001 0.000 0.279 58 I C -2.473 173.560 176.117 -0.140 0.000 1.247 58 I CA -1.740 59.524 61.300 -0.059 0.000 1.062 58 I CB 2.110 40.073 38.000 -0.062 0.000 1.421 58 I HN -0.348 nan 8.210 nan 0.000 0.558 59 P HA 0.072 nan 4.420 nan 0.000 0.234 59 P C -0.006 177.348 177.300 0.091 0.000 1.175 59 P CA 0.353 63.342 63.100 -0.185 0.000 0.801 59 P CB 0.249 31.935 31.700 -0.024 0.000 0.891 60 D N 0.946 121.419 120.400 0.122 0.000 2.583 60 D HA 0.197 4.837 4.640 0.001 0.000 0.232 60 D C 1.747 178.194 176.300 0.245 0.000 1.128 60 D CA 2.083 56.177 54.000 0.156 0.000 0.859 60 D CB -0.224 40.639 40.800 0.105 0.000 1.169 60 D HN 0.249 nan 8.370 nan 0.000 0.481 61 G N 1.402 110.282 108.800 0.133 0.000 2.205 61 G HA2 -0.279 3.682 3.960 0.001 0.000 0.261 61 G HA3 -0.279 3.682 3.960 0.001 0.000 0.261 61 G C -0.141 174.676 174.900 -0.138 0.000 0.980 61 G CA 0.300 45.384 45.100 -0.026 0.000 0.632 61 G HN 0.451 nan 8.290 nan 0.000 0.533 62 Y N -0.167 120.164 120.300 0.053 0.000 2.570 62 Y HA 0.777 5.328 4.550 0.000 0.000 0.345 62 Y C 0.479 176.503 175.900 0.207 0.000 1.014 62 Y CA -1.139 57.006 58.100 0.075 0.000 1.063 62 Y CB 1.637 40.119 38.460 0.037 0.000 1.272 62 Y HN 0.031 nan 8.280 nan 0.000 0.477 63 K N 0.920 121.452 120.400 0.219 0.000 2.435 63 K HA 0.923 5.243 4.320 0.001 0.000 0.251 63 K C -1.329 175.213 176.600 -0.098 0.000 0.954 63 K CA -1.072 55.221 56.287 0.010 0.000 0.820 63 K CB 2.686 35.159 32.500 -0.044 0.000 1.292 63 K HN 0.758 nan 8.250 nan 0.000 0.436 64 A N 0.617 123.284 122.820 -0.256 0.000 2.469 64 A HA 0.751 5.071 4.320 0.001 0.000 0.299 64 A C -1.288 176.288 177.584 -0.014 0.000 1.098 64 A CA -0.638 51.311 52.037 -0.146 0.000 0.737 64 A CB 1.976 20.948 19.000 -0.047 0.000 1.312 64 A HN 0.451 nan 8.150 nan 0.000 0.414 65 S N -0.389 115.382 115.700 0.117 0.000 2.614 65 S HA 0.579 5.050 4.470 0.001 0.000 0.275 65 S C -0.982 173.816 174.600 0.329 0.000 1.161 65 S CA -0.522 57.765 58.200 0.145 0.000 0.969 65 S CB 1.217 64.438 63.200 0.036 0.000 1.059 65 S HN 0.812 nan 8.310 nan 0.000 0.482 66 R N 5.618 126.238 120.500 0.199 0.000 3.057 66 R HA 0.433 4.774 4.340 0.001 0.000 0.291 66 R C -1.716 174.621 176.300 0.061 0.000 1.394 66 R CA -2.146 54.040 56.100 0.143 0.000 1.630 66 R CB 0.313 30.562 30.300 -0.086 0.000 1.268 66 R HN 0.459 nan 8.270 nan 0.000 0.621 67 P HA -0.164 nan 4.420 nan 0.000 0.213 67 P C 0.342 177.657 177.300 0.025 0.000 1.170 67 P CA 1.010 64.133 63.100 0.038 0.000 0.902 67 P CB 0.259 31.982 31.700 0.039 0.000 0.789 68 S N -2.301 113.419 115.700 0.034 0.000 2.745 68 S HA 0.196 4.666 4.470 0.001 0.000 0.292 68 S C 1.324 175.930 174.600 0.009 0.000 1.127 68 S CA -0.555 57.657 58.200 0.019 0.000 1.007 68 S CB 0.831 64.045 63.200 0.023 0.000 1.165 68 S HN -0.077 nan 8.310 nan 0.000 0.544 69 Q N 0.551 120.349 119.800 -0.003 0.000 2.165 69 Q HA 0.014 4.354 4.340 0.001 0.000 0.197 69 Q C 1.772 177.764 176.000 -0.014 0.000 0.952 69 Q CA 1.390 57.181 55.803 -0.021 0.000 0.848 69 Q CB -0.276 28.446 28.738 -0.027 0.000 0.931 69 Q HN 0.938 nan 8.270 nan 0.000 0.470 70 E N -0.362 119.836 120.200 -0.002 0.000 2.502 70 E HA 0.035 4.385 4.350 0.001 0.000 0.194 70 E C -0.042 176.585 176.600 0.045 0.000 1.062 70 E CA 0.084 56.487 56.400 0.004 0.000 0.867 70 E CB 0.234 29.927 29.700 -0.012 0.000 0.888 70 E HN -0.014 nan 8.360 nan 0.000 0.510 71 N N 0.786 119.531 118.700 0.075 0.000 2.399 71 N HA 0.259 4.999 4.740 0.001 0.000 0.284 71 N C -2.090 173.568 175.510 0.245 0.000 1.025 71 N CA -0.486 52.644 53.050 0.133 0.000 0.885 71 N CB 1.598 40.143 38.487 0.096 0.000 1.339 71 N HN 0.042 nan 8.380 nan 0.000 0.487 72 F N 2.093 122.104 119.950 0.102 0.000 2.539 72 F HA 0.483 5.011 4.527 0.000 0.000 0.318 72 F C -0.656 175.365 175.800 0.369 0.000 1.135 72 F CA -1.107 56.996 58.000 0.172 0.000 0.915 72 F CB 1.143 40.219 39.000 0.127 0.000 1.176 72 F HN 0.327 nan 8.300 nan 0.000 0.440 73 S N 6.146 121.853 115.700 0.012 0.000 2.536 73 S HA 0.751 5.222 4.470 0.001 0.000 0.287 73 S C -1.481 172.795 174.600 -0.541 0.000 1.101 73 S CA -0.828 57.283 58.200 -0.149 0.000 0.950 73 S CB 2.026 65.186 63.200 -0.067 0.000 1.056 73 S HN 0.802 nan 8.310 nan 0.000 0.481 74 L N 2.993 123.644 121.223 -0.954 0.000 2.307 74 L HA 0.690 5.031 4.340 0.001 0.000 0.282 74 L C -1.198 175.350 176.870 -0.537 0.000 1.051 74 L CA -0.521 53.764 54.840 -0.925 0.000 0.804 74 L CB 0.554 41.703 42.059 -1.517 0.000 1.197 74 L HN 0.790 nan 8.230 nan 0.000 0.431 75 I N 5.872 126.258 120.570 -0.307 0.000 2.436 75 I HA 0.324 4.495 4.170 0.001 0.000 0.289 75 I C -1.277 174.731 176.117 -0.182 0.000 1.010 75 I CA -0.695 60.471 61.300 -0.222 0.000 1.098 75 I CB 1.756 39.661 38.000 -0.157 0.000 1.266 75 I HN 0.387 nan 8.210 nan 0.000 0.434 76 L N 6.815 127.900 121.223 -0.229 0.000 2.316 76 L HA 0.407 4.747 4.340 0.001 0.000 0.280 76 L C 0.745 177.500 176.870 -0.192 0.000 1.006 76 L CA -0.111 54.566 54.840 -0.271 0.000 0.836 76 L CB 1.005 42.847 42.059 -0.361 0.000 1.221 76 L HN 0.564 nan 8.230 nan 0.000 0.418 77 E N 2.924 123.030 120.200 -0.156 0.000 2.044 77 E HA 0.118 4.468 4.350 0.001 0.000 0.209 77 E C 0.162 176.698 176.600 -0.106 0.000 0.917 77 E CA 0.191 56.525 56.400 -0.110 0.000 0.963 77 E CB 0.030 29.681 29.700 -0.082 0.000 0.919 77 E HN 0.355 nan 8.360 nan 0.000 0.528 78 L N 2.496 123.664 121.223 -0.090 0.000 2.450 78 L HA 0.072 4.413 4.340 0.001 0.000 0.256 78 L C 0.282 177.095 176.870 -0.094 0.000 1.374 78 L CA -0.743 54.052 54.840 -0.075 0.000 1.210 78 L CB -0.732 41.294 42.059 -0.054 0.000 1.394 78 L HN 0.218 nan 8.230 nan 0.000 0.438 79 A N 2.100 124.857 122.820 -0.106 0.000 2.577 79 A HA 0.318 4.638 4.320 0.001 0.000 0.233 79 A C 0.704 178.246 177.584 -0.070 0.000 1.076 79 A CA 0.565 52.533 52.037 -0.115 0.000 0.767 79 A CB 0.123 19.066 19.000 -0.096 0.000 1.017 79 A HN 0.631 nan 8.150 nan 0.000 0.511 80 T N -1.822 112.696 114.554 -0.059 0.000 2.841 80 T HA 0.690 5.041 4.350 0.001 0.000 0.296 80 T C -2.218 172.491 174.700 0.016 0.000 1.166 80 T CA -0.790 61.300 62.100 -0.017 0.000 1.007 80 T CB 1.829 70.688 68.868 -0.016 0.000 1.253 80 T HN 0.358 nan 8.240 nan 0.000 0.511 81 P HA -0.134 nan 4.420 nan 0.000 0.216 81 P C 1.707 179.054 177.300 0.079 0.000 1.153 81 P CA 1.645 64.784 63.100 0.064 0.000 0.848 81 P CB -0.287 31.453 31.700 0.066 0.000 0.787 82 S N -0.279 115.463 115.700 0.070 0.000 2.488 82 S HA -0.173 4.297 4.470 0.001 0.000 0.246 82 S C 1.647 176.321 174.600 0.122 0.000 0.992 82 S CA 0.879 59.132 58.200 0.088 0.000 0.963 82 S CB -1.173 62.071 63.200 0.074 0.000 0.754 82 S HN 0.352 nan 8.310 nan 0.000 0.519 83 Q N 0.978 120.848 119.800 0.116 0.000 2.204 83 Q HA 0.171 4.512 4.340 0.001 0.000 0.209 83 Q C -0.497 175.655 176.000 0.253 0.000 0.861 83 Q CA -0.002 55.920 55.803 0.200 0.000 0.971 83 Q CB 0.358 29.126 28.738 0.050 0.000 1.095 83 Q HN 0.405 nan 8.270 nan 0.000 0.486 84 T N 1.507 116.168 114.554 0.178 0.000 2.780 84 T HA 0.372 4.723 4.350 0.001 0.000 0.294 84 T C 0.160 174.943 174.700 0.139 0.000 0.949 84 T CA -0.011 62.194 62.100 0.174 0.000 1.074 84 T CB 1.038 69.988 68.868 0.137 0.000 0.910 84 T HN 0.391 nan 8.240 nan 0.000 0.501 85 S N 2.019 117.791 115.700 0.121 0.000 2.640 85 S HA 0.373 4.843 4.470 0.001 0.000 0.276 85 S C -1.621 172.912 174.600 -0.110 0.000 1.170 85 S CA -0.920 57.263 58.200 -0.028 0.000 1.046 85 S CB 0.232 63.355 63.200 -0.128 0.000 1.229 85 S HN 0.457 nan 8.310 nan 0.000 0.464 86 V N 1.482 121.253 119.914 -0.238 0.000 2.547 86 V HA 0.648 4.768 4.120 0.001 0.000 0.299 86 V C -1.446 174.383 176.094 -0.441 0.000 1.040 86 V CA -0.448 61.694 62.300 -0.262 0.000 0.913 86 V CB 0.848 32.550 31.823 -0.202 0.000 0.992 86 V HN 0.756 nan 8.190 nan 0.000 0.449 87 Y N 3.283 123.484 120.300 -0.164 0.000 2.328 87 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 87 Y C -0.574 175.311 175.900 -0.024 0.000 0.960 87 Y CA -0.604 57.542 58.100 0.077 0.000 1.134 87 Y CB 1.730 40.318 38.460 0.213 0.000 1.166 87 Y HN 0.510 nan 8.280 nan 0.000 0.464 88 F N 2.518 122.753 119.950 0.474 0.000 2.467 88 F HA 0.471 4.998 4.527 0.000 0.000 0.336 88 F C 0.096 176.018 175.800 0.203 0.000 1.123 88 F CA -0.967 57.251 58.000 0.363 0.000 0.964 88 F CB 1.066 40.306 39.000 0.399 0.000 1.136 88 F HN 0.472 nan 8.300 nan 0.000 0.447 89 c N 3.499 122.061 118.600 -0.064 0.000 2.398 89 c HA 0.947 5.517 4.570 0.001 0.000 0.364 89 c C -0.183 173.773 174.090 -0.223 0.000 1.219 89 c CA -0.130 55.773 56.329 -0.711 0.000 2.312 89 c CB -0.205 41.590 42.510 -1.191 0.000 2.428 89 c HN 0.978 nan 8.230 nan 0.000 0.564 90 A N 3.444 126.105 122.820 -0.266 0.000 2.520 90 A HA 0.796 5.116 4.320 0.001 0.000 0.298 90 A C -0.541 177.043 177.584 0.001 0.000 1.051 90 A CA -0.035 51.846 52.037 -0.261 0.000 0.690 90 A CB 1.474 19.993 19.000 -0.801 0.000 1.281 90 A HN 1.758 nan 8.150 nan 0.000 0.402 91 S N 0.740 116.488 115.700 0.081 0.000 2.536 91 S HA 0.951 5.422 4.470 0.001 0.000 0.298 91 S C -0.091 174.624 174.600 0.190 0.000 1.083 91 S CA 0.019 58.342 58.200 0.205 0.000 0.995 91 S CB 1.762 65.118 63.200 0.259 0.000 1.058 91 S HN 2.373 nan 8.310 nan 0.000 0.488 92 G N 1.373 110.162 108.800 -0.020 0.000 2.559 92 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 92 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 92 G C -1.885 172.787 174.900 -0.380 0.000 1.424 92 G CA -0.789 44.083 45.100 -0.380 0.000 0.786 92 G HN 0.782 nan 8.290 nan 0.000 0.485 93 D N -0.439 119.744 120.400 -0.361 0.000 2.451 93 D HA 0.452 5.093 4.640 0.001 0.000 0.259 93 D C 0.423 176.675 176.300 -0.080 0.000 1.201 93 D CA -0.775 53.066 54.000 -0.265 0.000 1.028 93 D CB 0.194 40.899 40.800 -0.159 0.000 1.095 93 D HN 0.335 nan 8.370 nan 0.000 0.539 94 F N -1.283 118.657 119.950 -0.018 0.000 2.637 94 F HA -0.052 4.476 4.527 0.001 0.000 0.372 94 F C 0.740 176.526 175.800 -0.023 0.000 1.107 94 F CA 0.182 58.084 58.000 -0.163 0.000 1.325 94 F CB -0.059 38.785 39.000 -0.260 0.000 1.016 94 F HN 0.530 nan 8.300 nan 0.000 0.593 95 W N 0.309 121.810 121.300 0.335 0.000 2.589 95 W HA -0.206 4.454 4.660 0.000 0.000 0.272 95 W C 1.374 178.007 176.519 0.189 0.000 1.060 95 W CA 0.344 57.818 57.345 0.214 0.000 0.533 95 W CB -2.084 27.453 29.460 0.130 0.000 2.084 95 W HN 1.040 nan 8.180 nan 0.000 1.371 96 G N 1.015 110.005 108.800 0.318 0.000 2.395 96 G HA2 -0.202 3.759 3.960 0.001 0.000 0.292 96 G HA3 -0.202 3.759 3.960 0.001 0.000 0.292 96 G C 0.158 175.119 174.900 0.101 0.000 0.953 96 G CA 0.728 45.951 45.100 0.205 0.000 1.207 96 G HN 0.592 nan 8.290 nan 0.000 0.503 97 D N -1.093 119.375 120.400 0.114 0.000 2.431 97 D HA 0.332 4.972 4.640 0.001 0.000 0.213 97 D C 0.988 177.289 176.300 0.003 0.000 1.130 97 D CA 0.574 54.611 54.000 0.063 0.000 0.834 97 D CB 0.842 41.702 40.800 0.100 0.000 0.985 97 D HN 0.583 nan 8.370 nan 0.000 0.504 98 T N 0.080 114.621 114.554 -0.022 0.000 3.566 98 T HA 0.508 4.859 4.350 0.001 0.000 0.330 98 T C -1.556 173.089 174.700 -0.091 0.000 0.877 98 T CA -1.023 61.039 62.100 -0.063 0.000 1.030 98 T CB 0.179 69.059 68.868 0.021 0.000 1.033 98 T HN 0.069 nan 8.240 nan 0.000 0.463 99 L N 1.507 122.610 121.223 -0.199 0.000 2.381 99 L HA 0.904 5.245 4.340 0.001 0.000 0.268 99 L C -1.676 175.068 176.870 -0.209 0.000 0.997 99 L CA -1.742 52.999 54.840 -0.165 0.000 0.818 99 L CB 0.690 42.524 42.059 -0.375 0.000 1.310 99 L HN 0.482 nan 8.230 nan 0.000 0.416 100 Y N 1.828 122.079 120.300 -0.080 0.000 2.341 100 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 100 Y C -0.336 175.568 175.900 0.006 0.000 0.965 100 Y CA -0.740 57.387 58.100 0.046 0.000 1.108 100 Y CB 1.361 39.887 38.460 0.109 0.000 1.180 100 Y HN 0.459 nan 8.280 nan 0.000 0.458 101 F N 0.887 120.894 119.950 0.094 0.000 2.362 101 F HA 0.693 5.220 4.527 0.001 0.000 0.311 101 F C 1.143 177.012 175.800 0.115 0.000 1.161 101 F CA -0.392 57.653 58.000 0.076 0.000 1.085 101 F CB 0.661 39.642 39.000 -0.032 0.000 1.311 101 F HN 0.553 nan 8.300 nan 0.000 0.524 102 G N -0.651 108.385 108.800 0.394 0.000 2.601 102 G HA2 0.486 4.446 3.960 0.001 0.000 0.317 102 G HA3 0.486 4.446 3.960 0.001 0.000 0.317 102 G C 0.464 175.564 174.900 0.334 0.000 1.246 102 G CA -0.327 44.934 45.100 0.268 0.000 1.012 102 G HN 0.821 nan 8.290 nan 0.000 0.494 103 A N -1.438 121.507 122.820 0.209 0.000 2.024 103 A HA 0.434 4.754 4.320 0.001 0.000 0.220 103 A C 1.595 179.295 177.584 0.192 0.000 1.164 103 A CA 2.175 54.320 52.037 0.180 0.000 0.643 103 A CB -0.944 18.107 19.000 0.084 0.000 0.806 103 A HN 2.596 nan 8.150 nan 0.000 0.451 104 G N -3.963 104.872 108.800 0.057 0.000 2.479 104 G HA2 0.345 4.305 3.960 0.001 0.000 0.686 104 G HA3 0.345 4.305 3.960 0.001 0.000 0.686 104 G C -0.592 174.128 174.900 -0.301 0.000 1.295 104 G CA -0.378 44.423 45.100 -0.498 0.000 0.922 104 G HN 0.916 nan 8.290 nan 0.000 0.582 105 T N 0.730 115.058 114.554 -0.377 0.000 3.395 105 T HA 0.521 4.871 4.350 0.001 0.000 0.330 105 T C -0.245 174.356 174.700 -0.165 0.000 1.076 105 T CA -0.776 61.221 62.100 -0.172 0.000 1.070 105 T CB 1.347 70.228 68.868 0.021 0.000 1.119 105 T HN 0.699 nan 8.240 nan 0.000 0.462 106 R N 2.025 122.368 120.500 -0.263 0.000 2.229 106 R HA 0.631 4.971 4.340 0.001 0.000 0.328 106 R C -0.923 175.296 176.300 -0.135 0.000 1.009 106 R CA -0.831 55.091 56.100 -0.298 0.000 0.864 106 R CB 1.034 30.903 30.300 -0.718 0.000 1.085 106 R HN 0.344 nan 8.270 nan 0.000 0.453 107 L N 1.558 122.829 121.223 0.080 0.000 2.341 107 L HA 0.442 4.783 4.340 0.001 0.000 0.278 107 L C -0.963 176.025 176.870 0.196 0.000 1.005 107 L CA 0.020 54.958 54.840 0.163 0.000 0.818 107 L CB 2.320 44.511 42.059 0.220 0.000 1.259 107 L HN 0.428 nan 8.230 nan 0.000 0.418 108 S N 3.954 119.758 115.700 0.173 0.000 2.640 108 S HA 0.559 5.029 4.470 0.001 0.000 0.320 108 S C -0.855 173.793 174.600 0.080 0.000 1.097 108 S CA -0.495 57.775 58.200 0.117 0.000 1.092 108 S CB 1.374 64.590 63.200 0.028 0.000 0.988 108 S HN 0.389 nan 8.310 nan 0.000 0.470 109 V N 5.981 125.948 119.914 0.088 0.000 2.277 109 V HA 0.366 4.487 4.120 0.001 0.000 0.269 109 V C -0.194 175.949 176.094 0.083 0.000 1.036 109 V CA -0.551 61.789 62.300 0.067 0.000 0.821 109 V CB -0.069 31.785 31.823 0.051 0.000 1.052 109 V HN 0.703 nan 8.190 nan 0.000 0.462 110 L N 2.651 123.928 121.223 0.090 0.000 2.334 110 L HA 0.622 4.962 4.340 0.001 0.000 0.275 110 L C 1.097 178.016 176.870 0.082 0.000 1.036 110 L CA -0.688 54.220 54.840 0.114 0.000 0.807 110 L CB 1.012 43.170 42.059 0.165 0.000 1.231 110 L HN 0.624 nan 8.230 nan 0.000 0.438 111 E N 0.234 120.479 120.200 0.075 0.000 2.463 111 E HA 0.050 4.401 4.350 0.001 0.000 0.191 111 E C -0.966 175.664 176.600 0.050 0.000 1.083 111 E CA -0.182 56.249 56.400 0.052 0.000 0.872 111 E CB -0.216 29.510 29.700 0.043 0.000 0.966 111 E HN 0.740 nan 8.360 nan 0.000 0.491 112 D N 0.277 120.717 120.400 0.067 0.000 2.521 112 D HA -0.042 4.598 4.640 0.001 0.000 0.195 112 D C 0.119 176.480 176.300 0.101 0.000 1.286 112 D CA -0.538 53.501 54.000 0.066 0.000 0.854 112 D CB 0.222 41.048 40.800 0.044 0.000 1.723 112 D HN 0.045 nan 8.370 nan 0.000 0.550 113 L N 0.806 122.104 121.223 0.124 0.000 2.633 113 L HA -0.051 4.289 4.340 0.001 0.000 0.235 113 L C 0.997 178.030 176.870 0.271 0.000 1.163 113 L CA 0.745 55.700 54.840 0.192 0.000 0.859 113 L CB -0.122 42.076 42.059 0.233 0.000 0.973 113 L HN 0.197 nan 8.230 nan 0.000 0.451 114 K N 0.600 121.091 120.400 0.151 0.000 2.480 114 K HA 0.068 4.388 4.320 0.001 0.000 0.241 114 K C -0.098 176.536 176.600 0.057 0.000 1.261 114 K CA 0.048 56.380 56.287 0.075 0.000 1.193 114 K CB -0.042 32.442 32.500 -0.027 0.000 1.598 114 K HN 0.233 nan 8.250 nan 0.000 0.278 115 N N -1.075 117.656 118.700 0.052 0.000 1.890 115 N HA -0.030 4.711 4.740 0.001 0.000 0.250 115 N C -0.974 174.545 175.510 0.015 0.000 1.380 115 N CA -0.091 52.974 53.050 0.025 0.000 0.755 115 N CB 0.969 39.481 38.487 0.042 0.000 1.203 115 N HN -0.055 nan 8.380 nan 0.000 0.539 116 V N 2.216 122.117 119.914 -0.022 0.000 2.521 116 V HA 0.243 4.364 4.120 0.001 0.000 0.286 116 V C -0.742 175.169 176.094 -0.306 0.000 1.034 116 V CA 0.611 62.930 62.300 0.032 0.000 1.045 116 V CB -0.311 31.499 31.823 -0.020 0.000 0.974 116 V HN 0.047 nan 8.190 nan 0.000 0.480 117 F N 6.217 126.308 119.950 0.235 0.000 2.561 117 F HA 0.542 5.069 4.527 0.001 0.000 0.313 117 F C -2.103 173.537 175.800 -0.266 0.000 1.126 117 F CA -2.271 55.759 58.000 0.050 0.000 0.918 117 F CB 2.515 41.540 39.000 0.043 0.000 1.199 117 F HN 0.315 nan 8.300 nan 0.000 0.444 118 P HA 0.213 nan 4.420 nan 0.000 0.275 118 P C -2.796 174.223 177.300 -0.469 0.000 1.266 118 P CA -1.516 61.100 63.100 -0.806 0.000 0.793 118 P CB 0.408 31.934 31.700 -0.289 0.000 1.074 119 P HA 0.258 nan 4.420 nan 0.000 0.282 119 P C -0.691 176.594 177.300 -0.025 0.000 1.249 119 P CA -0.107 62.938 63.100 -0.092 0.000 0.806 119 P CB 0.664 32.263 31.700 -0.168 0.000 0.984 120 E N 1.904 122.138 120.200 0.057 0.000 2.167 120 E HA 0.295 4.646 4.350 0.001 0.000 0.247 120 E C -0.662 175.974 176.600 0.061 0.000 0.961 120 E CA -0.621 55.804 56.400 0.041 0.000 0.797 120 E CB 0.030 29.755 29.700 0.042 0.000 1.182 120 E HN 0.122 nan 8.360 nan 0.000 0.437 121 V N 1.846 121.776 119.914 0.027 0.000 2.834 121 V HA 0.783 4.903 4.120 0.001 0.000 0.301 121 V C 0.209 176.326 176.094 0.038 0.000 1.066 121 V CA -0.352 61.965 62.300 0.028 0.000 1.052 121 V CB 1.399 33.205 31.823 -0.029 0.000 1.021 121 V HN 0.696 nan 8.190 nan 0.000 0.480 122 A N 2.863 125.726 122.820 0.072 0.000 2.518 122 A HA 0.616 4.936 4.320 0.001 0.000 0.295 122 A C -1.155 176.476 177.584 0.078 0.000 1.052 122 A CA -0.458 51.596 52.037 0.027 0.000 0.824 122 A CB 1.097 20.095 19.000 -0.005 0.000 1.325 122 A HN 0.601 nan 8.150 nan 0.000 0.394 123 V N 2.436 122.353 119.914 0.005 0.000 2.530 123 V HA 0.426 4.546 4.120 0.001 0.000 0.282 123 V C -0.622 175.470 176.094 -0.004 0.000 1.048 123 V CA 0.144 62.512 62.300 0.114 0.000 0.997 123 V CB 0.462 32.356 31.823 0.119 0.000 0.987 123 V HN 0.628 nan 8.190 nan 0.000 0.477 124 F N 2.719 122.717 119.950 0.080 0.000 2.361 124 F HA 0.405 4.932 4.527 0.001 0.000 0.364 124 F C 0.831 176.618 175.800 -0.022 0.000 1.117 124 F CA -0.794 57.228 58.000 0.037 0.000 1.071 124 F CB 0.795 39.811 39.000 0.026 0.000 1.188 124 F HN 0.513 nan 8.300 nan 0.000 0.464 125 E N 5.159 125.392 120.200 0.054 0.000 2.392 125 E HA 0.118 4.468 4.350 0.001 0.000 0.264 125 E C -1.978 174.526 176.600 -0.160 0.000 1.024 125 E CA -1.608 54.735 56.400 -0.095 0.000 0.903 125 E CB 0.167 29.900 29.700 0.055 0.000 0.963 125 E HN 0.304 nan 8.360 nan 0.000 0.432 126 P HA -0.054 nan 4.420 nan 0.000 0.270 126 P C -0.605 176.593 177.300 -0.170 0.000 1.223 126 P CA -0.193 62.693 63.100 -0.356 0.000 0.785 126 P CB 0.756 32.067 31.700 -0.648 0.000 0.923 127 S N 0.494 116.138 115.700 -0.094 0.000 2.585 127 S HA 0.175 4.645 4.470 0.001 0.000 0.277 127 S C 0.978 175.581 174.600 0.005 0.000 1.241 127 S CA -0.645 57.545 58.200 -0.018 0.000 1.041 127 S CB 1.040 64.234 63.200 -0.012 0.000 0.987 127 S HN 0.368 nan 8.310 nan 0.000 0.512 128 E N 1.956 122.186 120.200 0.050 0.000 2.338 128 E HA -0.057 4.293 4.350 0.001 0.000 0.197 128 E C 2.067 178.702 176.600 0.057 0.000 1.007 128 E CA 1.105 57.549 56.400 0.073 0.000 0.849 128 E CB -0.792 28.958 29.700 0.084 0.000 0.774 128 E HN 0.838 nan 8.360 nan 0.000 0.506 129 A N 1.302 124.143 122.820 0.035 0.000 1.972 129 A HA -0.222 4.098 4.320 0.001 0.000 0.219 129 A C 2.112 179.719 177.584 0.037 0.000 1.169 129 A CA 1.736 53.791 52.037 0.030 0.000 0.635 129 A CB -0.232 18.766 19.000 -0.003 0.000 0.810 129 A HN 0.292 nan 8.150 nan 0.000 0.446 130 E N -0.521 119.689 120.200 0.017 0.000 2.132 130 E HA 0.035 4.386 4.350 0.001 0.000 0.193 130 E C 1.761 178.396 176.600 0.058 0.000 0.951 130 E CA 0.273 56.687 56.400 0.022 0.000 0.843 130 E CB -0.098 29.582 29.700 -0.034 0.000 0.807 130 E HN 0.560 nan 8.360 nan 0.000 0.467 131 I N 1.935 122.531 120.570 0.042 0.000 2.479 131 I HA -0.283 3.887 4.170 0.001 0.000 0.258 131 I C 2.315 178.486 176.117 0.090 0.000 1.165 131 I CA 1.552 62.896 61.300 0.072 0.000 1.422 131 I CB -0.240 37.829 38.000 0.116 0.000 1.087 131 I HN 0.197 nan 8.210 nan 0.000 0.441 132 S N -1.493 114.263 115.700 0.093 0.000 2.566 132 S HA -0.074 4.396 4.470 0.001 0.000 0.234 132 S C 2.014 176.666 174.600 0.087 0.000 1.075 132 S CA -0.129 58.120 58.200 0.083 0.000 0.926 132 S CB -0.471 62.775 63.200 0.076 0.000 0.811 132 S HN 0.433 nan 8.310 nan 0.000 0.518 133 H N 2.704 121.784 119.070 0.016 0.000 2.457 133 H HA -0.013 4.543 4.556 0.001 0.000 0.294 133 H C 1.583 176.916 175.328 0.007 0.000 1.064 133 H CA 2.033 58.087 56.048 0.010 0.000 1.330 133 H CB 0.005 29.769 29.762 0.005 0.000 1.395 133 H HN 0.678 nan 8.280 nan 0.000 0.541 134 T N -3.239 111.418 114.554 0.172 0.000 3.016 134 T HA 0.099 4.450 4.350 0.001 0.000 0.271 134 T C 0.458 175.193 174.700 0.059 0.000 0.968 134 T CA -0.078 62.090 62.100 0.113 0.000 0.891 134 T CB 0.535 69.483 68.868 0.132 0.000 1.149 134 T HN 0.113 nan 8.240 nan 0.000 0.524 135 Q N 0.318 120.155 119.800 0.062 0.000 2.494 135 Q HA -0.137 4.204 4.340 0.001 0.000 0.266 135 Q C -0.809 175.228 176.000 0.062 0.000 1.053 135 Q CA 1.102 56.941 55.803 0.061 0.000 1.029 135 Q CB -2.015 26.750 28.738 0.045 0.000 1.423 135 Q HN 0.708 nan 8.270 nan 0.000 0.516 136 K N -0.380 120.050 120.400 0.049 0.000 2.578 136 K HA 0.697 5.017 4.320 0.001 0.000 0.250 136 K C -0.572 176.023 176.600 -0.008 0.000 0.955 136 K CA 0.060 56.364 56.287 0.028 0.000 0.825 136 K CB 1.899 34.403 32.500 0.008 0.000 1.151 136 K HN 0.189 nan 8.250 nan 0.000 0.432 137 A N 2.088 124.899 122.820 -0.015 0.000 2.331 137 A HA 0.522 4.843 4.320 0.001 0.000 0.283 137 A C -0.416 177.048 177.584 -0.200 0.000 1.142 137 A CA -0.144 51.804 52.037 -0.148 0.000 0.812 137 A CB 0.523 19.425 19.000 -0.163 0.000 1.074 137 A HN 0.562 nan 8.150 nan 0.000 0.497 138 T N 3.507 117.898 114.554 -0.273 0.000 2.906 138 T HA 0.463 4.813 4.350 0.001 0.000 0.302 138 T C -0.709 173.820 174.700 -0.285 0.000 1.002 138 T CA -0.226 61.728 62.100 -0.244 0.000 0.988 138 T CB 0.384 69.153 68.868 -0.165 0.000 0.972 138 T HN 0.381 nan 8.240 nan 0.000 0.447 139 L N 3.328 124.366 121.223 -0.308 0.000 2.326 139 L HA 0.592 4.932 4.340 0.001 0.000 0.278 139 L C 0.008 176.866 176.870 -0.018 0.000 1.092 139 L CA -0.458 54.268 54.840 -0.191 0.000 0.810 139 L CB 1.105 43.081 42.059 -0.137 0.000 1.153 139 L HN 0.352 nan 8.230 nan 0.000 0.439 140 V N 2.182 122.188 119.914 0.153 0.000 2.459 140 V HA 0.432 4.553 4.120 0.001 0.000 0.295 140 V C -0.189 176.153 176.094 0.414 0.000 1.029 140 V CA -0.616 61.818 62.300 0.224 0.000 0.874 140 V CB 1.807 33.658 31.823 0.048 0.000 0.985 140 V HN 0.939 nan 8.190 nan 0.000 0.438 141 c N 5.642 124.510 118.600 0.447 0.000 2.401 141 c HA 0.927 5.497 4.570 0.001 0.000 0.356 141 c C -0.618 173.594 174.090 0.202 0.000 1.192 141 c CA -0.510 56.002 56.329 0.306 0.000 2.028 141 c CB 1.106 43.645 42.510 0.048 0.000 2.344 141 c HN 0.878 nan 8.230 nan 0.000 0.525 142 L N 2.869 124.206 121.223 0.189 0.000 2.588 142 L HA 0.627 4.967 4.340 0.001 0.000 0.263 142 L C -0.513 176.449 176.870 0.153 0.000 0.935 142 L CA 0.084 55.018 54.840 0.157 0.000 0.891 142 L CB 1.650 43.803 42.059 0.156 0.000 1.318 142 L HN 0.887 nan 8.230 nan 0.000 0.409 143 A N 2.239 125.155 122.820 0.160 0.000 2.304 143 A HA 0.882 5.202 4.320 0.001 0.000 0.314 143 A C -0.375 177.435 177.584 0.376 0.000 1.187 143 A CA -0.157 51.989 52.037 0.183 0.000 0.810 143 A CB 0.964 19.991 19.000 0.046 0.000 1.183 143 A HN 0.585 nan 8.150 nan 0.000 0.487 144 T N -1.211 113.519 114.554 0.293 0.000 2.906 144 T HA 0.737 5.088 4.350 0.001 0.000 0.295 144 T C 0.785 175.561 174.700 0.127 0.000 1.075 144 T CA 0.073 62.299 62.100 0.210 0.000 1.005 144 T CB 1.502 70.425 68.868 0.092 0.000 1.136 144 T HN 2.313 nan 8.240 nan 0.000 0.498 145 G N 1.088 109.850 108.800 -0.063 0.000 2.268 145 G HA2 -0.198 3.763 3.960 0.001 0.000 0.240 145 G HA3 -0.198 3.763 3.960 0.001 0.000 0.240 145 G C 0.048 174.906 174.900 -0.069 0.000 1.010 145 G CA 0.007 45.026 45.100 -0.135 0.000 0.618 145 G HN 1.463 nan 8.290 nan 0.000 0.516 146 F N -0.057 119.904 119.950 0.018 0.000 2.545 146 F HA 0.662 5.189 4.527 0.000 0.000 0.348 146 F C -0.045 175.962 175.800 0.346 0.000 1.163 146 F CA -1.084 56.952 58.000 0.059 0.000 1.331 146 F CB 0.274 39.263 39.000 -0.018 0.000 1.138 146 F HN 0.393 nan 8.300 nan 0.000 0.602 147 Y N 3.383 123.955 120.300 0.454 0.000 2.357 147 Y HA 0.332 4.883 4.550 0.000 0.000 0.319 147 Y C -2.899 173.261 175.900 0.434 0.000 1.225 147 Y CA -2.247 56.075 58.100 0.369 0.000 1.095 147 Y CB 1.649 40.211 38.460 0.169 0.000 1.302 147 Y HN 0.592 nan 8.280 nan 0.000 0.429 148 P HA 0.080 nan 4.420 nan 0.000 0.275 148 P C -0.261 177.194 177.300 0.259 0.000 1.266 148 P CA 0.107 62.955 63.100 -0.419 0.000 0.793 148 P CB 0.920 32.202 31.700 -0.697 0.000 1.074 149 D N -1.406 119.214 120.400 0.366 0.000 2.488 149 D HA -0.102 4.538 4.640 0.001 0.000 0.260 149 D C -0.051 176.527 176.300 0.464 0.000 1.273 149 D CA 0.296 54.602 54.000 0.511 0.000 0.912 149 D CB -1.459 39.321 40.800 -0.032 0.000 0.982 149 D HN 0.536 nan 8.370 nan 0.000 0.492 150 H N 0.438 119.651 119.070 0.239 0.000 2.923 150 H HA 0.301 4.857 4.556 0.000 0.000 0.251 150 H C 0.226 175.700 175.328 0.244 0.000 1.741 150 H CA -0.834 55.306 56.048 0.153 0.000 1.387 150 H CB 0.230 30.025 29.762 0.055 0.000 1.740 150 H HN 0.078 nan 8.280 nan 0.000 0.544 151 V N -0.054 120.011 119.914 0.253 0.000 3.074 151 V HA 0.537 4.657 4.120 0.001 0.000 0.314 151 V C -0.264 175.896 176.094 0.110 0.000 1.117 151 V CA -1.143 61.215 62.300 0.095 0.000 1.014 151 V CB 2.906 34.571 31.823 -0.263 0.000 1.057 151 V HN 0.513 nan 8.190 nan 0.000 0.438 152 E N 1.629 121.866 120.200 0.062 0.000 2.542 152 E HA 0.398 4.748 4.350 0.001 0.000 0.298 152 E C -1.384 175.228 176.600 0.021 0.000 0.980 152 E CA -0.321 56.126 56.400 0.077 0.000 0.792 152 E CB 2.154 31.952 29.700 0.165 0.000 1.463 152 E HN 0.790 nan 8.360 nan 0.000 0.389 153 L N 3.036 124.254 121.223 -0.008 0.000 2.319 153 L HA 0.445 4.785 4.340 0.001 0.000 0.280 153 L C -0.599 176.233 176.870 -0.064 0.000 1.099 153 L CA 0.117 54.921 54.840 -0.060 0.000 0.828 153 L CB 0.531 42.549 42.059 -0.068 0.000 1.150 153 L HN 0.488 nan 8.230 nan 0.000 0.442 154 S N 2.404 118.034 115.700 -0.117 0.000 2.549 154 S HA 0.535 5.005 4.470 0.001 0.000 0.280 154 S C -1.528 172.903 174.600 -0.283 0.000 1.109 154 S CA -0.815 57.285 58.200 -0.168 0.000 0.905 154 S CB 1.036 64.171 63.200 -0.108 0.000 1.081 154 S HN 0.556 nan 8.310 nan 0.000 0.477 155 W N 1.423 122.536 121.300 -0.312 0.000 2.314 155 W HA 0.555 5.215 4.660 0.000 0.000 0.310 155 W C -1.337 174.985 176.519 -0.328 0.000 1.075 155 W CA -0.412 56.816 57.345 -0.195 0.000 1.253 155 W CB 0.874 30.237 29.460 -0.163 0.000 1.238 155 W HN 0.673 nan 8.180 nan 0.000 0.440 156 W N 4.431 125.745 121.300 0.024 0.000 2.288 156 W HA 0.513 5.174 4.660 0.000 0.000 0.325 156 W C -0.723 175.706 176.519 -0.150 0.000 1.019 156 W CA -0.948 56.360 57.345 -0.061 0.000 1.403 156 W CB 0.554 29.949 29.460 -0.109 0.000 1.226 156 W HN -0.151 nan 8.180 nan 0.000 0.391 157 V N 5.422 125.327 119.914 -0.016 0.000 2.368 157 V HA 0.111 4.231 4.120 0.001 0.000 0.266 157 V C 0.553 176.559 176.094 -0.148 0.000 1.045 157 V CA -0.623 61.532 62.300 -0.240 0.000 0.899 157 V CB 0.563 32.191 31.823 -0.326 0.000 1.006 157 V HN 0.736 nan 8.190 nan 0.000 0.470 158 N N 4.404 122.988 118.700 -0.192 0.000 2.741 158 N HA -0.236 4.505 4.740 0.001 0.000 0.250 158 N C 1.155 176.714 175.510 0.082 0.000 1.115 158 N CA 1.340 54.395 53.050 0.009 0.000 0.724 158 N CB -1.064 37.453 38.487 0.050 0.000 1.090 158 N HN 1.367 nan 8.380 nan 0.000 0.558 159 G N -0.566 108.276 108.800 0.071 0.000 2.234 159 G HA2 -0.318 3.643 3.960 0.001 0.000 0.235 159 G HA3 -0.318 3.643 3.960 0.001 0.000 0.235 159 G C -0.127 174.969 174.900 0.326 0.000 0.997 159 G CA 0.598 45.797 45.100 0.166 0.000 0.623 159 G HN 0.501 nan 8.290 nan 0.000 0.514 160 K N 1.636 122.168 120.400 0.222 0.000 2.293 160 K HA 0.424 4.744 4.320 0.001 0.000 0.267 160 K C 0.058 176.666 176.600 0.013 0.000 1.010 160 K CA -0.460 55.930 56.287 0.170 0.000 0.875 160 K CB 1.072 33.616 32.500 0.074 0.000 1.106 160 K HN 0.402 nan 8.250 nan 0.000 0.450 161 E N 3.358 123.393 120.200 -0.274 0.000 2.414 161 E HA 0.069 4.419 4.350 0.001 0.000 0.263 161 E C -0.622 175.810 176.600 -0.280 0.000 1.000 161 E CA -0.376 55.633 56.400 -0.652 0.000 0.914 161 E CB 0.696 29.593 29.700 -1.339 0.000 0.948 161 E HN 0.394 nan 8.360 nan 0.000 0.444 162 V N 2.158 121.941 119.914 -0.217 0.000 2.823 162 V HA 0.386 4.506 4.120 0.001 0.000 0.312 162 V C -0.528 175.474 176.094 -0.155 0.000 1.072 162 V CA -0.680 61.558 62.300 -0.104 0.000 0.937 162 V CB 1.728 33.486 31.823 -0.109 0.000 1.013 162 V HN 0.825 nan 8.190 nan 0.000 0.430 163 H N 0.665 119.674 119.070 -0.103 0.000 2.986 163 H HA 0.313 4.869 4.556 0.001 0.000 0.267 163 H C 1.112 176.385 175.328 -0.090 0.000 1.072 163 H CA 0.641 56.641 56.048 -0.080 0.000 1.202 163 H CB 0.548 30.270 29.762 -0.068 0.000 1.535 163 H HN 0.839 nan 8.280 nan 0.000 0.522 164 S N 0.743 116.437 115.700 -0.011 0.000 2.429 164 S HA 0.375 4.845 4.470 0.001 0.000 0.292 164 S C 1.160 175.696 174.600 -0.107 0.000 1.183 164 S CA 0.096 58.264 58.200 -0.054 0.000 1.088 164 S CB 0.144 63.302 63.200 -0.070 0.000 1.018 164 S HN 0.638 nan 8.310 nan 0.000 0.511 165 G N 1.705 110.446 108.800 -0.099 0.000 2.370 165 G HA2 -0.116 3.844 3.960 0.001 0.000 0.268 165 G HA3 -0.116 3.844 3.960 0.001 0.000 0.268 165 G C -0.321 174.460 174.900 -0.199 0.000 1.122 165 G CA -0.175 44.845 45.100 -0.133 0.000 0.963 165 G HN 1.060 nan 8.290 nan 0.000 0.500 166 V N -0.903 118.913 119.914 -0.163 0.000 2.962 166 V HA 0.823 4.944 4.120 0.001 0.000 0.313 166 V C 0.060 176.097 176.094 -0.094 0.000 1.099 166 V CA -0.582 61.594 62.300 -0.206 0.000 0.971 166 V CB 2.482 34.185 31.823 -0.201 0.000 1.028 166 V HN 0.887 nan 8.190 nan 0.000 0.430 167 C N 2.440 121.703 119.300 -0.061 0.000 2.727 167 C HA 0.646 5.106 4.460 0.001 0.000 0.369 167 C C -0.015 175.012 174.990 0.060 0.000 1.067 167 C CA -0.121 58.896 59.018 -0.001 0.000 1.273 167 C CB 0.601 28.328 27.740 -0.021 0.000 1.778 167 C HN 1.005 nan 8.230 nan 0.000 0.467 168 T N 3.917 118.518 114.554 0.079 0.000 2.859 168 T HA 0.342 4.692 4.350 0.001 0.000 0.281 168 T C -0.436 174.308 174.700 0.072 0.000 1.005 168 T CA -0.298 61.864 62.100 0.103 0.000 1.025 168 T CB 1.163 70.097 68.868 0.110 0.000 0.977 168 T HN 0.632 nan 8.240 nan 0.000 0.458 169 D N 3.077 123.522 120.400 0.076 0.000 2.478 169 D HA 0.077 4.717 4.640 0.001 0.000 0.234 169 D C -1.237 175.096 176.300 0.055 0.000 1.154 169 D CA -1.338 52.699 54.000 0.062 0.000 0.874 169 D CB 0.659 41.504 40.800 0.075 0.000 1.198 169 D HN 0.232 nan 8.370 nan 0.000 0.455 170 P HA -0.059 nan 4.420 nan 0.000 0.212 170 P C 0.006 177.327 177.300 0.034 0.000 1.180 170 P CA 1.059 64.178 63.100 0.031 0.000 0.902 170 P CB 0.392 32.104 31.700 0.019 0.000 0.778 171 Q N -1.119 118.700 119.800 0.033 0.000 2.375 171 Q HA 0.398 4.738 4.340 0.001 0.000 0.271 171 Q C -2.427 173.601 176.000 0.048 0.000 1.074 171 Q CA -2.321 53.498 55.803 0.026 0.000 0.808 171 Q CB 1.048 29.787 28.738 0.002 0.000 1.327 171 Q HN -0.026 nan 8.270 nan 0.000 0.441 172 P HA -0.003 nan 4.420 nan 0.000 0.271 172 P C -0.836 176.529 177.300 0.108 0.000 1.228 172 P CA -0.106 63.078 63.100 0.140 0.000 0.797 172 P CB 0.452 32.244 31.700 0.154 0.000 0.914 173 L N 1.267 122.590 121.223 0.167 0.000 2.287 173 L HA 0.328 4.669 4.340 0.001 0.000 0.287 173 L C 0.704 177.699 176.870 0.208 0.000 1.022 173 L CA -0.133 54.794 54.840 0.145 0.000 0.814 173 L CB 0.917 43.033 42.059 0.096 0.000 1.217 173 L HN 0.205 nan 8.230 nan 0.000 0.420 174 K N 2.859 123.398 120.400 0.231 0.000 2.237 174 K HA 0.063 4.383 4.320 0.001 0.000 0.283 174 K C 0.759 177.385 176.600 0.042 0.000 1.080 174 K CA 0.110 56.523 56.287 0.209 0.000 0.965 174 K CB 0.367 32.998 32.500 0.218 0.000 1.098 174 K HN 0.615 nan 8.250 nan 0.000 0.434 175 E N 2.034 122.211 120.200 -0.038 0.000 2.219 175 E HA -0.205 4.145 4.350 0.001 0.000 0.198 175 E C 0.097 176.658 176.600 -0.064 0.000 0.998 175 E CA 1.002 57.362 56.400 -0.065 0.000 0.818 175 E CB 0.201 29.829 29.700 -0.120 0.000 0.741 175 E HN 0.502 nan 8.360 nan 0.000 0.477 176 Q N -0.773 118.981 119.800 -0.077 0.000 3.064 176 Q HA 0.152 4.493 4.340 0.001 0.000 0.258 176 Q C -2.174 173.806 176.000 -0.034 0.000 0.972 176 Q CA -1.520 54.245 55.803 -0.064 0.000 0.761 176 Q CB 1.492 30.173 28.738 -0.096 0.000 1.281 176 Q HN 0.066 nan 8.270 nan 0.000 0.455 177 P HA -0.208 nan 4.420 nan 0.000 0.215 177 P C 1.181 178.489 177.300 0.013 0.000 1.157 177 P CA 1.866 64.978 63.100 0.020 0.000 0.874 177 P CB 0.371 32.084 31.700 0.023 0.000 0.790 178 A N -0.483 122.337 122.820 -0.000 0.000 1.873 178 A HA -0.172 4.148 4.320 0.001 0.000 0.218 178 A C 1.264 178.846 177.584 -0.004 0.000 1.193 178 A CA 1.127 53.163 52.037 -0.001 0.000 0.629 178 A CB -1.660 17.335 19.000 -0.009 0.000 0.826 178 A HN 0.114 nan 8.150 nan 0.000 0.447 179 L N 0.110 121.322 121.223 -0.018 0.000 2.506 179 L HA -0.050 4.290 4.340 0.001 0.000 0.281 179 L C 1.066 177.930 176.870 -0.009 0.000 1.228 179 L CA -0.170 54.655 54.840 -0.026 0.000 0.850 179 L CB 0.203 42.228 42.059 -0.057 0.000 1.110 179 L HN 0.408 nan 8.230 nan 0.000 0.496 180 N N 0.922 119.620 118.700 -0.004 0.000 2.443 180 N HA -0.103 4.637 4.740 0.001 0.000 0.184 180 N C -0.602 174.926 175.510 0.031 0.000 1.037 180 N CA 0.796 53.858 53.050 0.020 0.000 0.896 180 N CB -0.132 38.367 38.487 0.020 0.000 0.959 180 N HN 0.640 nan 8.380 nan 0.000 0.442 181 D N -1.941 118.448 120.400 -0.018 0.000 2.720 181 D HA 0.301 4.941 4.640 0.001 0.000 0.239 181 D C -1.184 174.992 176.300 -0.207 0.000 1.218 181 D CA -0.669 53.302 54.000 -0.049 0.000 0.748 181 D CB 1.129 41.907 40.800 -0.038 0.000 1.387 181 D HN 0.029 nan 8.370 nan 0.000 0.438 182 S N -0.020 115.477 115.700 -0.339 0.000 2.615 182 S HA 0.590 5.060 4.470 0.001 0.000 0.268 182 S C -0.439 173.801 174.600 -0.600 0.000 1.146 182 S CA -1.095 56.849 58.200 -0.427 0.000 0.818 182 S CB 1.715 64.754 63.200 -0.268 0.000 1.111 182 S HN 0.604 nan 8.310 nan 0.000 0.465 183 R N -0.094 120.124 120.500 -0.471 0.000 2.893 183 R HA 0.386 4.727 4.340 0.001 0.000 0.279 183 R C -0.853 175.049 176.300 -0.663 0.000 1.076 183 R CA 0.095 55.931 56.100 -0.441 0.000 1.203 183 R CB -0.566 29.528 30.300 -0.342 0.000 1.137 183 R HN 0.749 nan 8.270 nan 0.000 0.541 184 Y N -1.883 118.099 120.300 -0.531 0.000 2.633 184 Y HA 0.628 5.179 4.550 0.000 0.000 0.339 184 Y C -0.117 175.260 175.900 -0.871 0.000 1.045 184 Y CA -1.174 56.545 58.100 -0.633 0.000 1.098 184 Y CB 1.965 40.087 38.460 -0.564 0.000 1.296 184 Y HN 0.733 nan 8.280 nan 0.000 0.494 185 A N 1.617 124.392 122.820 -0.075 0.000 2.427 185 A HA 0.724 5.044 4.320 0.001 0.000 0.298 185 A C -2.234 175.562 177.584 0.353 0.000 1.036 185 A CA -0.530 51.617 52.037 0.184 0.000 0.701 185 A CB 1.257 20.309 19.000 0.087 0.000 1.250 185 A HN 0.640 nan 8.150 nan 0.000 0.412 186 L N 2.343 123.837 121.223 0.451 0.000 2.362 186 L HA 0.845 5.185 4.340 0.001 0.000 0.271 186 L C 0.041 177.013 176.870 0.170 0.000 1.002 186 L CA 0.165 55.171 54.840 0.277 0.000 0.818 186 L CB 2.274 44.472 42.059 0.231 0.000 1.298 186 L HN 0.869 nan 8.230 nan 0.000 0.420 187 S N 2.227 118.000 115.700 0.123 0.000 2.521 187 S HA 0.854 5.324 4.470 0.001 0.000 0.295 187 S C -0.720 173.954 174.600 0.123 0.000 1.098 187 S CA -0.579 57.681 58.200 0.099 0.000 0.999 187 S CB 1.671 64.901 63.200 0.050 0.000 1.034 187 S HN 0.757 nan 8.310 nan 0.000 0.483 188 S N 1.482 117.295 115.700 0.187 0.000 2.548 188 S HA 0.795 5.266 4.470 0.001 0.000 0.286 188 S C -0.800 174.005 174.600 0.341 0.000 1.098 188 S CA -0.814 57.554 58.200 0.280 0.000 0.930 188 S CB 1.184 64.634 63.200 0.417 0.000 1.070 188 S HN 0.838 nan 8.310 nan 0.000 0.480 189 R N 1.071 121.667 120.500 0.159 0.000 2.944 189 R HA 0.885 5.226 4.340 0.001 0.000 0.233 189 R C -1.350 174.670 176.300 -0.467 0.000 1.346 189 R CA -0.841 55.226 56.100 -0.054 0.000 1.082 189 R CB 0.647 30.895 30.300 -0.086 0.000 1.434 189 R HN 0.466 nan 8.270 nan 0.000 0.510 190 L N -0.206 120.684 121.223 -0.555 0.000 2.973 190 L HA 0.329 4.669 4.340 0.001 0.000 0.254 190 L C -1.626 175.010 176.870 -0.389 0.000 0.947 190 L CA -0.050 54.364 54.840 -0.710 0.000 1.064 190 L CB 1.415 42.649 42.059 -1.374 0.000 1.534 190 L HN 0.572 nan 8.230 nan 0.000 0.504 191 R N 4.185 124.531 120.500 -0.257 0.000 2.246 191 R HA 0.816 5.157 4.340 0.001 0.000 0.332 191 R C -0.890 175.345 176.300 -0.107 0.000 0.974 191 R CA -0.455 55.548 56.100 -0.162 0.000 0.837 191 R CB 1.109 31.334 30.300 -0.125 0.000 1.145 191 R HN 0.556 nan 8.270 nan 0.000 0.467 192 V N 1.176 121.061 119.914 -0.048 0.000 3.019 192 V HA 0.588 4.708 4.120 0.001 0.000 0.317 192 V C 0.203 176.341 176.094 0.072 0.000 1.094 192 V CA -1.045 61.262 62.300 0.012 0.000 1.000 192 V CB 1.763 33.671 31.823 0.142 0.000 1.060 192 V HN 0.839 nan 8.190 nan 0.000 0.443 193 S N 1.774 117.524 115.700 0.083 0.000 2.558 193 S HA 0.327 4.798 4.470 0.001 0.000 0.291 193 S C 1.363 176.098 174.600 0.225 0.000 1.306 193 S CA 0.135 58.414 58.200 0.131 0.000 1.056 193 S CB 0.781 64.060 63.200 0.132 0.000 0.836 193 S HN 1.903 nan 8.310 nan 0.000 0.504 194 A N 3.109 126.033 122.820 0.174 0.000 1.865 194 A HA -0.106 4.214 4.320 0.001 0.000 0.217 194 A C 2.524 180.254 177.584 0.244 0.000 1.191 194 A CA 2.222 54.383 52.037 0.206 0.000 0.623 194 A CB -2.155 16.930 19.000 0.142 0.000 0.826 194 A HN 1.355 nan 8.150 nan 0.000 0.444 195 T N -3.483 111.187 114.554 0.193 0.000 2.946 195 T HA -0.161 4.190 4.350 0.001 0.000 0.271 195 T C 1.510 176.331 174.700 0.202 0.000 1.104 195 T CA 1.564 63.763 62.100 0.164 0.000 1.114 195 T CB -0.447 68.501 68.868 0.133 0.000 0.867 195 T HN 0.379 nan 8.240 nan 0.000 0.513 196 F N 0.416 120.453 119.950 0.145 0.000 2.188 196 F HA 0.203 4.730 4.527 0.001 0.000 0.289 196 F C 2.307 178.243 175.800 0.228 0.000 1.082 196 F CA 0.316 58.423 58.000 0.178 0.000 1.282 196 F CB -0.300 38.822 39.000 0.204 0.000 1.060 196 F HN 0.224 nan 8.300 nan 0.000 0.493 197 W N 2.411 123.861 121.300 0.251 0.000 2.321 197 W HA -0.213 4.447 4.660 0.001 0.000 0.306 197 W C 0.169 176.678 176.519 -0.016 0.000 1.217 197 W CA 1.293 58.673 57.345 0.057 0.000 1.257 197 W CB -0.632 28.820 29.460 -0.014 0.000 1.145 197 W HN 0.128 nan 8.180 nan 0.000 0.509 198 Q N 2.010 121.680 119.800 -0.217 0.000 2.780 198 Q HA 0.023 4.363 4.340 0.001 0.000 0.234 198 Q C -0.641 175.193 176.000 -0.277 0.000 1.355 198 Q CA 0.351 55.955 55.803 -0.333 0.000 0.919 198 Q CB -0.668 28.023 28.738 -0.080 0.000 1.645 198 Q HN 0.088 nan 8.270 nan 0.000 0.568 199 N N 1.512 119.989 118.700 -0.373 0.000 3.466 199 N HA 0.074 4.814 4.740 0.001 0.000 0.217 199 N C -2.648 172.741 175.510 -0.200 0.000 1.265 199 N CA -0.945 51.958 53.050 -0.244 0.000 0.887 199 N CB 1.442 39.782 38.487 -0.247 0.000 1.626 199 N HN -0.017 nan 8.380 nan 0.000 0.700 200 P HA -0.039 nan 4.420 nan 0.000 0.222 200 P C 1.033 178.390 177.300 0.096 0.000 1.142 200 P CA 1.039 64.110 63.100 -0.047 0.000 0.788 200 P CB 0.387 32.031 31.700 -0.093 0.000 0.767 201 R N -1.177 119.353 120.500 0.050 0.000 2.075 201 R HA 0.038 4.378 4.340 0.001 0.000 0.226 201 R C 0.497 176.926 176.300 0.215 0.000 1.114 201 R CA 0.478 56.648 56.100 0.115 0.000 0.972 201 R CB -0.572 29.746 30.300 0.030 0.000 0.869 201 R HN 0.222 nan 8.270 nan 0.000 0.437 202 N N 2.420 121.196 118.700 0.127 0.000 2.412 202 N HA -0.088 4.652 4.740 0.001 0.000 0.279 202 N C -0.671 175.110 175.510 0.452 0.000 1.287 202 N CA 0.582 53.750 53.050 0.197 0.000 0.948 202 N CB 0.041 38.577 38.487 0.082 0.000 1.255 202 N HN 0.337 nan 8.380 nan 0.000 0.485 203 H N 2.576 121.720 119.070 0.123 0.000 2.646 203 H HA 0.190 4.746 4.556 0.001 0.000 0.325 203 H C -0.813 174.431 175.328 -0.140 0.000 1.075 203 H CA -0.266 55.673 56.048 -0.182 0.000 1.421 203 H CB 0.487 30.053 29.762 -0.327 0.000 1.461 203 H HN 0.217 nan 8.280 nan 0.000 0.525 204 F N 3.512 123.291 119.950 -0.285 0.000 2.563 204 F HA 0.498 5.025 4.527 0.000 0.000 0.316 204 F C 0.119 175.741 175.800 -0.297 0.000 1.076 204 F CA -0.775 57.140 58.000 -0.141 0.000 0.921 204 F CB 1.912 41.020 39.000 0.179 0.000 1.209 204 F HN 0.498 nan 8.300 nan 0.000 0.462 205 R N 1.200 121.710 120.500 0.018 0.000 2.643 205 R HA 0.680 5.021 4.340 0.001 0.000 0.269 205 R C -2.129 174.138 176.300 -0.055 0.000 1.037 205 R CA -0.532 55.535 56.100 -0.056 0.000 0.894 205 R CB 1.917 32.096 30.300 -0.202 0.000 1.238 205 R HN 0.846 nan 8.270 nan 0.000 0.459 206 c N 3.462 121.923 118.600 -0.232 0.000 2.316 206 c HA 0.474 5.044 4.570 0.001 0.000 0.324 206 c C -0.586 173.340 174.090 -0.274 0.000 1.226 206 c CA -0.261 55.739 56.329 -0.549 0.000 1.450 206 c CB 1.099 43.142 42.510 -0.779 0.000 2.123 206 c HN 0.830 nan 8.230 nan 0.000 0.454 207 Q N 3.332 123.048 119.800 -0.141 0.000 2.245 207 Q HA 0.667 5.008 4.340 0.001 0.000 0.256 207 Q C -1.135 174.819 176.000 -0.076 0.000 0.942 207 Q CA -0.437 55.338 55.803 -0.048 0.000 0.896 207 Q CB 2.158 30.976 28.738 0.134 0.000 1.272 207 Q HN 0.671 nan 8.270 nan 0.000 0.442 208 V N 3.740 123.606 119.914 -0.079 0.000 2.385 208 V HA 0.107 4.228 4.120 0.001 0.000 0.277 208 V C -0.513 175.536 176.094 -0.076 0.000 1.012 208 V CA -0.740 61.506 62.300 -0.089 0.000 0.832 208 V CB 1.423 33.172 31.823 -0.123 0.000 1.028 208 V HN 0.676 nan 8.190 nan 0.000 0.436 209 Q N 3.459 123.215 119.800 -0.075 0.000 2.262 209 Q HA 0.277 4.618 4.340 0.001 0.000 0.272 209 Q C -0.930 174.906 176.000 -0.274 0.000 1.076 209 Q CA 0.275 55.971 55.803 -0.179 0.000 0.905 209 Q CB 0.884 29.521 28.738 -0.167 0.000 1.182 209 Q HN 0.654 nan 8.270 nan 0.000 0.390 210 F N 4.048 123.728 119.950 -0.450 0.000 2.480 210 F HA 0.381 4.909 4.527 0.001 0.000 0.329 210 F C -1.255 174.248 175.800 -0.495 0.000 1.091 210 F CA -0.868 56.910 58.000 -0.370 0.000 0.972 210 F CB 1.037 39.939 39.000 -0.163 0.000 1.150 210 F HN 0.408 nan 8.300 nan 0.000 0.467 211 Y N 4.689 124.490 120.300 -0.832 0.000 2.345 211 Y HA 0.553 5.103 4.550 0.001 0.000 0.331 211 Y C 0.463 175.760 175.900 -1.005 0.000 0.959 211 Y CA -0.396 57.331 58.100 -0.621 0.000 1.204 211 Y CB 1.537 39.859 38.460 -0.229 0.000 1.135 211 Y HN 0.737 nan 8.280 nan 0.000 0.477 212 G N 2.271 110.737 108.800 -0.556 0.000 2.665 212 G HA2 0.459 4.419 3.960 0.001 0.000 0.204 212 G HA3 0.459 4.419 3.960 0.001 0.000 0.204 212 G C -0.366 174.441 174.900 -0.155 0.000 1.883 212 G CA -0.444 44.438 45.100 -0.363 0.000 0.734 212 G HN 0.377 nan 8.290 nan 0.000 0.811 213 L N 0.014 121.161 121.223 -0.127 0.000 2.585 213 L HA 0.739 5.079 4.340 0.001 0.000 0.260 213 L C 0.671 177.488 176.870 -0.088 0.000 1.085 213 L CA -0.389 54.379 54.840 -0.120 0.000 0.913 213 L CB 1.915 43.856 42.059 -0.196 0.000 1.638 213 L HN 0.681 nan 8.230 nan 0.000 0.531 214 S N -2.273 113.380 115.700 -0.077 0.000 2.815 214 S HA 0.318 4.789 4.470 0.001 0.000 0.296 214 S C 0.213 174.787 174.600 -0.042 0.000 1.224 214 S CA -0.715 57.455 58.200 -0.050 0.000 0.938 214 S CB 1.094 64.276 63.200 -0.030 0.000 1.285 214 S HN 0.411 nan 8.310 nan 0.000 0.549 215 E N 2.083 122.268 120.200 -0.025 0.000 2.017 215 E HA -0.116 4.234 4.350 0.001 0.000 0.220 215 E C 0.800 177.394 176.600 -0.010 0.000 1.032 215 E CA 2.002 58.394 56.400 -0.014 0.000 0.888 215 E CB -0.709 28.986 29.700 -0.008 0.000 0.801 215 E HN 0.723 nan 8.360 nan 0.000 0.503 216 N N 2.258 120.953 118.700 -0.008 0.000 2.526 216 N HA -0.062 4.678 4.740 0.001 0.000 0.302 216 N C -1.525 173.985 175.510 -0.001 0.000 1.232 216 N CA 0.520 53.568 53.050 -0.002 0.000 1.127 216 N CB -0.333 38.151 38.487 -0.006 0.000 1.476 216 N HN 0.042 nan 8.380 nan 0.000 0.498 217 D N 1.247 121.652 120.400 0.009 0.000 2.419 217 D HA -0.006 4.635 4.640 0.001 0.000 0.219 217 D C -0.910 175.431 176.300 0.067 0.000 1.349 217 D CA -0.444 53.567 54.000 0.019 0.000 0.964 217 D CB 0.803 41.586 40.800 -0.028 0.000 1.463 217 D HN 0.662 nan 8.370 nan 0.000 0.573 218 E N 1.444 121.703 120.200 0.099 0.000 2.344 218 E HA 0.109 4.460 4.350 0.001 0.000 0.270 218 E C -0.515 176.260 176.600 0.292 0.000 1.021 218 E CA -0.500 55.987 56.400 0.145 0.000 0.887 218 E CB 1.591 31.349 29.700 0.097 0.000 0.997 218 E HN 0.410 nan 8.360 nan 0.000 0.429 219 W N 5.477 126.772 121.300 -0.010 0.000 2.347 219 W HA 0.159 4.819 4.660 0.000 0.000 0.321 219 W C -0.496 176.015 176.519 -0.014 0.000 0.971 219 W CA -1.021 56.315 57.345 -0.015 0.000 1.508 219 W CB 1.330 30.782 29.460 -0.013 0.000 1.299 219 W HN 0.685 nan 8.180 nan 0.000 0.399 220 T N 1.536 116.007 114.554 -0.137 0.000 3.629 220 T HA 0.249 4.599 4.350 0.001 0.000 0.317 220 T C 0.243 174.675 174.700 -0.448 0.000 1.690 220 T CA -0.197 61.765 62.100 -0.230 0.000 1.276 220 T CB 0.878 69.679 68.868 -0.112 0.000 1.205 220 T HN 0.386 nan 8.240 nan 0.000 0.824 221 Q N 1.481 120.866 119.800 -0.692 0.000 1.749 221 Q HA 0.254 4.594 4.340 0.001 0.000 0.148 221 Q C 0.155 175.905 176.000 -0.417 0.000 0.429 221 Q CA 0.934 56.336 55.803 -0.670 0.000 0.698 221 Q CB 0.615 28.676 28.738 -1.128 0.000 0.863 221 Q HN 0.673 nan 8.270 nan 0.000 0.272 222 D N -0.876 119.277 120.400 -0.410 0.000 2.034 222 D HA -0.018 4.622 4.640 0.001 0.000 0.239 222 D C 0.362 176.658 176.300 -0.007 0.000 1.437 222 D CA 0.063 53.974 54.000 -0.149 0.000 1.115 222 D CB 0.094 40.838 40.800 -0.094 0.000 2.733 222 D HN 0.198 nan 8.370 nan 0.000 0.258 223 R N 1.724 122.270 120.500 0.078 0.000 2.980 223 R HA 0.615 4.955 4.340 0.001 0.000 0.285 223 R C 0.353 176.880 176.300 0.380 0.000 1.072 223 R CA -0.180 56.049 56.100 0.216 0.000 1.203 223 R CB 0.034 30.490 30.300 0.261 0.000 1.163 223 R HN 0.223 nan 8.270 nan 0.000 0.545 224 A N 0.840 123.827 122.820 0.279 0.000 2.425 224 A HA 0.131 4.452 4.320 0.001 0.000 0.242 224 A C -0.284 177.391 177.584 0.152 0.000 1.077 224 A CA -0.427 51.741 52.037 0.218 0.000 0.781 224 A CB 0.132 19.195 19.000 0.105 0.000 1.020 224 A HN 0.666 nan 8.150 nan 0.000 0.494 225 K N 2.666 123.011 120.400 -0.092 0.000 2.436 225 K HA 0.118 4.438 4.320 0.001 0.000 0.282 225 K C -2.081 174.251 176.600 -0.447 0.000 1.044 225 K CA -0.859 55.024 56.287 -0.673 0.000 1.028 225 K CB 0.334 32.574 32.500 -0.433 0.000 0.919 225 K HN 0.460 nan 8.250 nan 0.000 0.474 226 P HA -0.030 nan 4.420 nan 0.000 0.231 226 P C 0.121 177.366 177.300 -0.092 0.000 1.756 226 P CA -0.105 62.862 63.100 -0.221 0.000 0.990 226 P CB -0.341 31.218 31.700 -0.235 0.000 1.973 227 V N -0.591 119.264 119.914 -0.098 0.000 3.489 227 V HA 0.354 4.474 4.120 0.001 0.000 0.297 227 V C 0.540 176.656 176.094 0.037 0.000 1.071 227 V CA -0.256 62.009 62.300 -0.058 0.000 1.074 227 V CB -0.509 31.270 31.823 -0.073 0.000 1.188 227 V HN 0.116 nan 8.190 nan 0.000 0.458 228 T N 3.495 118.036 114.554 -0.021 0.000 2.853 228 T HA 0.499 4.849 4.350 0.001 0.000 0.298 228 T C -0.147 174.545 174.700 -0.013 0.000 0.978 228 T CA 0.286 62.360 62.100 -0.043 0.000 1.152 228 T CB 0.115 68.948 68.868 -0.057 0.000 0.914 228 T HN 1.054 nan 8.240 nan 0.000 0.539 229 Q N 1.850 121.654 119.800 0.007 0.000 2.738 229 Q HA 0.615 4.956 4.340 0.001 0.000 0.301 229 Q C -1.733 174.249 176.000 -0.029 0.000 0.901 229 Q CA -0.967 54.831 55.803 -0.009 0.000 0.756 229 Q CB 1.055 29.803 28.738 0.017 0.000 1.463 229 Q HN 0.533 nan 8.270 nan 0.000 0.432 230 I N 1.533 122.073 120.570 -0.050 0.000 2.359 230 I HA 0.405 4.575 4.170 0.001 0.000 0.284 230 I C -0.896 175.184 176.117 -0.063 0.000 1.018 230 I CA -1.239 60.020 61.300 -0.068 0.000 1.173 230 I CB 1.704 39.649 38.000 -0.092 0.000 1.326 230 I HN 0.400 nan 8.210 nan 0.000 0.462 231 V N 5.786 125.665 119.914 -0.058 0.000 2.368 231 V HA 0.297 4.417 4.120 0.001 0.000 0.266 231 V C 0.397 176.447 176.094 -0.073 0.000 1.045 231 V CA -0.185 62.080 62.300 -0.059 0.000 0.899 231 V CB 0.915 32.701 31.823 -0.062 0.000 1.006 231 V HN 0.856 nan 8.190 nan 0.000 0.470 232 S N 3.828 119.485 115.700 -0.072 0.000 2.536 232 S HA 0.921 5.391 4.470 0.001 0.000 0.298 232 S C -0.415 174.149 174.600 -0.060 0.000 1.083 232 S CA -0.657 57.490 58.200 -0.088 0.000 0.995 232 S CB 2.232 65.363 63.200 -0.115 0.000 1.058 232 S HN 1.067 nan 8.310 nan 0.000 0.488 233 A N 1.753 124.531 122.820 -0.069 0.000 2.331 233 A HA 0.710 5.030 4.320 0.001 0.000 0.320 233 A C -0.017 177.560 177.584 -0.011 0.000 1.138 233 A CA -0.715 51.303 52.037 -0.032 0.000 0.790 233 A CB 0.610 19.591 19.000 -0.031 0.000 1.206 233 A HN 0.767 nan 8.150 nan 0.000 0.470 234 E N 0.306 120.529 120.200 0.038 0.000 2.371 234 E HA 0.608 4.958 4.350 0.001 0.000 0.257 234 E C -0.173 176.479 176.600 0.087 0.000 1.134 234 E CA 0.304 56.749 56.400 0.075 0.000 0.919 234 E CB 1.707 31.511 29.700 0.173 0.000 1.025 234 E HN 0.973 nan 8.360 nan 0.000 0.438 235 A N 1.818 124.658 122.820 0.033 0.000 2.530 235 A HA 0.476 4.796 4.320 0.001 0.000 0.297 235 A C -1.850 175.756 177.584 0.036 0.000 1.059 235 A CA -0.778 51.344 52.037 0.143 0.000 0.782 235 A CB 0.411 19.547 19.000 0.227 0.000 1.301 235 A HN 0.519 nan 8.150 nan 0.000 0.394 236 W N 0.000 121.499 121.300 0.332 0.000 2.388 236 W HA 0.000 4.660 4.660 0.001 0.000 0.303 236 W CA 0.000 57.488 57.345 0.239 0.000 1.226 236 W CB 0.000 29.527 29.460 0.112 0.000 1.126 236 W HN 0.000 nan 8.180 nan 0.000 0.535