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 3c6l_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILELAT PSQTSVYFcA SGDAWGYEQY DATA SEQUENCE FGPGTRLTVL EDLRDVTPPK VSLFEPSKAE IANKQKATLV cLARGFFPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QAYKESNYSY CLSSRLRVSA TFWHNPRNHF DATA SEQUENCE RcQVQFHGLS EXXXXXXXXX KPVTQDISAE AWGRAD 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 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 V N -0.353 119.590 119.914 0.048 0.000 2.743 2 V HA 0.919 5.534 4.120 0.826 0.000 0.301 2 V C -0.190 175.936 176.094 0.053 0.000 1.057 2 V CA 0.660 62.989 62.300 0.049 0.000 1.006 2 V CB 1.356 33.211 31.823 0.053 0.000 1.024 2 V HN 1.955 nan 8.190 nan 0.000 0.473 3 T N 2.175 116.761 114.554 0.053 0.000 3.143 3 T HA 0.471 5.316 4.350 0.826 0.000 0.312 3 T C -0.738 174.008 174.700 0.078 0.000 0.986 3 T CA -0.611 61.526 62.100 0.063 0.000 1.024 3 T CB 0.968 69.870 68.868 0.056 0.000 1.030 3 T HN 0.879 nan 8.240 nan 0.000 0.448 4 Q N 1.735 121.589 119.800 0.089 0.000 2.327 4 Q HA 0.440 5.275 4.340 0.826 0.000 0.254 4 Q C 1.034 177.106 176.000 0.120 0.000 0.952 4 Q CA -0.591 55.296 55.803 0.139 0.000 0.884 4 Q CB 1.628 30.466 28.738 0.168 0.000 1.224 4 Q HN 0.775 nan 8.270 nan 0.000 0.422 5 S N 2.485 118.267 115.700 0.137 0.000 2.354 5 S HA 0.047 5.012 4.470 0.826 0.000 0.200 5 S C -1.677 172.959 174.600 0.060 0.000 1.055 5 S CA 0.019 58.271 58.200 0.086 0.000 1.077 5 S CB -0.575 62.670 63.200 0.075 0.000 0.992 5 S HN 0.479 nan 8.310 nan 0.000 0.423 6 P HA 0.259 nan 4.420 nan 0.000 0.269 6 P C -0.303 177.000 177.300 0.006 0.000 1.263 6 P CA 0.158 63.269 63.100 0.019 0.000 0.813 6 P CB 0.241 31.943 31.700 0.003 0.000 0.868 7 R N 1.925 122.405 120.500 -0.035 0.000 2.299 7 R HA 0.130 4.966 4.340 0.826 0.000 0.197 7 R C 0.178 176.362 176.300 -0.192 0.000 0.971 7 R CA 0.494 56.539 56.100 -0.093 0.000 1.030 7 R CB -0.023 30.208 30.300 -0.116 0.000 0.932 7 R HN 0.510 nan 8.270 nan 0.000 0.477 8 N N 0.518 119.129 118.700 -0.148 0.000 2.431 8 N HA 0.196 5.431 4.740 0.826 0.000 0.275 8 N C -1.702 173.838 175.510 0.049 0.000 1.091 8 N CA -0.611 52.364 53.050 -0.126 0.000 0.922 8 N CB 2.684 41.045 38.487 -0.209 0.000 1.666 8 N HN -0.157 nan 8.380 nan 0.000 0.484 9 K N 0.807 121.302 120.400 0.158 0.000 2.569 9 K HA 0.449 5.265 4.320 0.826 0.000 0.259 9 K C -2.010 174.689 176.600 0.165 0.000 0.932 9 K CA -0.439 55.927 56.287 0.132 0.000 0.833 9 K CB 1.561 34.091 32.500 0.050 0.000 1.340 9 K HN 0.206 nan 8.250 nan 0.000 0.429 10 V N 2.540 122.515 119.914 0.102 0.000 2.495 10 V HA 0.961 5.576 4.120 0.826 0.000 0.298 10 V C -0.527 175.592 176.094 0.042 0.000 1.031 10 V CA -0.449 61.891 62.300 0.068 0.000 0.871 10 V CB 1.224 33.070 31.823 0.040 0.000 0.988 10 V HN 0.913 nan 8.190 nan 0.000 0.432 11 A N 3.545 126.384 122.820 0.032 0.000 2.594 11 A HA 0.888 5.703 4.320 0.826 0.000 0.291 11 A C -1.109 176.479 177.584 0.006 0.000 1.105 11 A CA -0.604 51.438 52.037 0.009 0.000 0.694 11 A CB 2.078 21.071 19.000 -0.011 0.000 1.291 11 A HN 1.009 nan 8.150 nan 0.000 0.410 12 V N 0.916 120.826 119.914 -0.006 0.000 2.716 12 V HA 0.639 5.255 4.120 0.826 0.000 0.304 12 V C 0.726 176.811 176.094 -0.016 0.000 1.053 12 V CA 0.309 62.605 62.300 -0.008 0.000 0.984 12 V CB 1.624 33.439 31.823 -0.013 0.000 1.021 12 V HN 1.484 nan 8.190 nan 0.000 0.467 13 T N 2.799 117.346 114.554 -0.012 0.000 2.822 13 T HA 0.430 5.275 4.350 0.826 0.000 0.288 13 T C 1.047 175.731 174.700 -0.027 0.000 0.991 13 T CA 0.466 62.555 62.100 -0.019 0.000 1.176 13 T CB 0.199 69.061 68.868 -0.010 0.000 0.951 13 T HN 2.255 nan 8.240 nan 0.000 0.526 14 G N 2.091 110.867 108.800 -0.040 0.000 2.229 14 G HA2 0.012 4.467 3.960 0.826 0.000 0.189 14 G HA3 0.012 4.467 3.960 0.826 0.000 0.189 14 G C 0.393 175.263 174.900 -0.049 0.000 1.000 14 G CA -0.202 44.873 45.100 -0.042 0.000 0.663 14 G HN 1.244 nan 8.290 nan 0.000 0.493 15 G N -0.219 108.549 108.800 -0.053 0.000 2.537 15 G HA2 0.521 4.976 3.960 0.826 0.000 0.273 15 G HA3 0.521 4.976 3.960 0.826 0.000 0.273 15 G C -0.182 174.670 174.900 -0.080 0.000 1.189 15 G CA -0.142 44.924 45.100 -0.057 0.000 0.881 15 G HN 0.401 nan 8.290 nan 0.000 0.535 16 K N 0.987 121.340 120.400 -0.079 0.000 2.296 16 K HA 0.416 5.231 4.320 0.826 0.000 0.257 16 K C -0.337 176.196 176.600 -0.112 0.000 1.088 16 K CA -0.330 55.898 56.287 -0.099 0.000 0.980 16 K CB 0.439 32.890 32.500 -0.082 0.000 1.430 16 K HN 0.168 nan 8.250 nan 0.000 0.441 17 V N 3.046 122.871 119.914 -0.147 0.000 2.607 17 V HA 0.429 5.045 4.120 0.826 0.000 0.289 17 V C 0.000 175.970 176.094 -0.207 0.000 1.053 17 V CA -0.509 61.693 62.300 -0.164 0.000 0.996 17 V CB 1.691 33.400 31.823 -0.189 0.000 0.995 17 V HN 0.717 nan 8.190 nan 0.000 0.476 18 T N 5.812 120.254 114.554 -0.187 0.000 2.928 18 T HA 0.597 5.442 4.350 0.826 0.000 0.296 18 T C -0.643 173.928 174.700 -0.216 0.000 1.000 18 T CA -0.383 61.589 62.100 -0.215 0.000 0.989 18 T CB 1.017 69.795 68.868 -0.150 0.000 1.005 18 T HN 0.377 nan 8.240 nan 0.000 0.442 19 L N 2.124 123.150 121.223 -0.328 0.000 2.325 19 L HA 0.715 5.550 4.340 0.826 0.000 0.278 19 L C 0.330 177.135 176.870 -0.108 0.000 1.023 19 L CA -0.761 53.919 54.840 -0.266 0.000 0.811 19 L CB 1.846 43.549 42.059 -0.593 0.000 1.249 19 L HN 0.560 nan 8.230 nan 0.000 0.431 20 S N 0.195 115.961 115.700 0.109 0.000 2.739 20 S HA 0.582 5.547 4.470 0.826 0.000 0.306 20 S C -1.006 173.818 174.600 0.373 0.000 1.115 20 S CA -0.542 57.773 58.200 0.192 0.000 0.985 20 S CB 2.108 65.371 63.200 0.105 0.000 1.133 20 S HN 0.721 nan 8.310 nan 0.000 0.541 21 c N 2.554 121.326 118.600 0.288 0.000 3.226 21 c HA 0.353 5.419 4.570 0.826 0.000 0.365 21 c C -1.052 173.123 174.090 0.141 0.000 1.027 21 c CA -0.805 55.650 56.329 0.210 0.000 1.319 21 c CB -1.483 41.123 42.510 0.161 0.000 1.718 21 c HN 0.966 nan 8.230 nan 0.000 0.554 22 N N 3.779 122.541 118.700 0.103 0.000 2.470 22 N HA 0.253 5.489 4.740 0.826 0.000 0.268 22 N C -0.386 175.158 175.510 0.057 0.000 1.136 22 N CA 0.007 53.103 53.050 0.077 0.000 0.961 22 N CB 0.907 39.430 38.487 0.061 0.000 1.067 22 N HN 0.796 nan 8.380 nan 0.000 0.468 23 Q N 1.406 121.235 119.800 0.048 0.000 2.204 23 Q HA 0.352 5.188 4.340 0.826 0.000 0.254 23 Q C -0.866 175.134 176.000 0.000 0.000 0.981 23 Q CA -0.433 55.383 55.803 0.023 0.000 0.897 23 Q CB 1.251 30.001 28.738 0.020 0.000 1.273 23 Q HN 0.497 nan 8.270 nan 0.000 0.464 24 T N 2.279 116.816 114.554 -0.029 0.000 3.823 24 T HA 0.365 5.210 4.350 0.826 0.000 0.261 24 T C -0.968 173.683 174.700 -0.083 0.000 0.983 24 T CA -0.557 61.521 62.100 -0.037 0.000 1.151 24 T CB -0.181 68.677 68.868 -0.017 0.000 1.062 24 T HN 0.456 nan 8.240 nan 0.000 0.542 25 N N 0.725 119.337 118.700 -0.147 0.000 2.697 25 N HA 0.349 5.584 4.740 0.826 0.000 0.272 25 N C -0.311 175.091 175.510 -0.180 0.000 1.381 25 N CA -0.792 52.101 53.050 -0.262 0.000 0.797 25 N CB 1.285 39.347 38.487 -0.708 0.000 1.523 25 N HN 0.088 nan 8.380 nan 0.000 0.518 26 N N -0.575 118.047 118.700 -0.130 0.000 2.389 26 N HA 0.066 5.302 4.740 0.826 0.000 0.237 26 N C -0.731 174.831 175.510 0.087 0.000 1.148 26 N CA 0.015 53.058 53.050 -0.012 0.000 0.854 26 N CB 0.059 38.553 38.487 0.012 0.000 1.115 26 N HN 0.268 nan 8.380 nan 0.000 0.492 27 H N -0.454 118.582 119.070 -0.057 0.000 2.548 27 H HA 0.129 5.178 4.556 0.821 0.000 0.331 27 H C 0.319 175.589 175.328 -0.097 0.000 1.093 27 H CA -0.585 55.408 56.048 -0.092 0.000 1.367 27 H CB 1.203 30.909 29.762 -0.094 0.000 1.455 27 H HN 0.217 nan 8.280 nan 0.000 0.519 28 N N 1.008 119.706 118.700 -0.004 0.000 2.387 28 N HA -0.056 5.180 4.740 0.826 0.000 0.176 28 N C -0.195 175.237 175.510 -0.129 0.000 1.022 28 N CA 0.212 53.224 53.050 -0.064 0.000 0.883 28 N CB 0.305 38.742 38.487 -0.083 0.000 1.019 28 N HN 0.527 nan 8.380 nan 0.000 0.435 29 N N 0.645 119.246 118.700 -0.166 0.000 2.529 29 N HA 0.320 5.555 4.740 0.826 0.000 0.278 29 N C -0.821 174.446 175.510 -0.405 0.000 1.146 29 N CA 0.199 53.045 53.050 -0.341 0.000 0.980 29 N CB 0.923 39.209 38.487 -0.335 0.000 1.124 29 N HN -0.020 nan 8.380 nan 0.000 0.458 30 M N 2.731 121.915 119.600 -0.694 0.000 2.271 30 M HA 0.316 5.291 4.480 0.826 0.000 0.285 30 M C -1.750 174.229 176.300 -0.536 0.000 1.059 30 M CA -0.656 54.369 55.300 -0.459 0.000 0.940 30 M CB 1.699 34.114 32.600 -0.307 0.000 1.636 30 M HN 0.450 nan 8.290 nan 0.000 0.460 31 Y N 0.061 120.395 120.300 0.057 0.000 2.485 31 Y HA 0.529 5.588 4.550 0.848 0.000 0.345 31 Y C -1.155 174.871 175.900 0.211 0.000 0.998 31 Y CA -1.268 56.941 58.100 0.180 0.000 1.059 31 Y CB 1.123 39.535 38.460 -0.079 0.000 1.234 31 Y HN 0.630 nan 8.280 nan 0.000 0.461 32 W N 2.705 124.229 121.300 0.373 0.000 2.338 32 W HA 0.529 5.651 4.660 0.769 0.000 0.315 32 W C -1.166 175.429 176.519 0.127 0.000 1.005 32 W CA -0.566 56.918 57.345 0.232 0.000 1.380 32 W CB 0.672 30.150 29.460 0.030 0.000 1.235 32 W HN 0.465 nan 8.180 nan 0.000 0.409 33 Y N 1.893 122.484 120.300 0.485 0.000 2.408 33 Y HA 0.576 5.695 4.550 0.949 0.000 0.324 33 Y C 0.640 176.785 175.900 0.407 0.000 1.302 33 Y CA -0.812 57.533 58.100 0.407 0.000 1.384 33 Y CB 1.022 39.720 38.460 0.397 0.000 1.367 33 Y HN 0.107 nan 8.280 nan 0.000 0.525 34 R N 2.076 122.833 120.500 0.428 0.000 2.569 34 R HA 0.191 5.027 4.340 0.826 0.000 0.293 34 R C -1.768 174.592 176.300 0.100 0.000 1.186 34 R CA -0.492 55.677 56.100 0.114 0.000 0.956 34 R CB 1.405 31.707 30.300 0.004 0.000 1.196 34 R HN 0.925 nan 8.270 nan 0.000 0.444 35 Q N 2.891 122.742 119.800 0.085 0.000 2.235 35 Q HA 0.314 5.150 4.340 0.826 0.000 0.250 35 Q C -1.164 174.858 176.000 0.035 0.000 0.909 35 Q CA -0.234 55.638 55.803 0.114 0.000 0.910 35 Q CB 1.320 30.197 28.738 0.232 0.000 1.223 35 Q HN 0.509 nan 8.270 nan 0.000 0.432 36 D N 1.025 121.471 120.400 0.077 0.000 2.596 36 D HA 0.302 5.438 4.640 0.826 0.000 0.262 36 D C -1.286 175.052 176.300 0.063 0.000 1.210 36 D CA -0.401 53.645 54.000 0.076 0.000 0.873 36 D CB 2.041 42.927 40.800 0.144 0.000 1.408 36 D HN 0.398 nan 8.370 nan 0.000 0.441 37 T N -0.019 114.552 114.554 0.028 0.000 2.780 37 T HA 0.525 5.370 4.350 0.826 0.000 0.294 37 T C 1.160 175.808 174.700 -0.087 0.000 0.949 37 T CA 0.437 62.528 62.100 -0.016 0.000 1.074 37 T CB 1.091 69.947 68.868 -0.021 0.000 0.910 37 T HN 0.634 nan 8.240 nan 0.000 0.501 38 G N 2.217 110.951 108.800 -0.110 0.000 2.279 38 G HA2 -0.246 4.210 3.960 0.826 0.000 0.223 38 G HA3 -0.246 4.210 3.960 0.826 0.000 0.223 38 G C 0.754 175.493 174.900 -0.268 0.000 1.015 38 G CA 0.045 45.013 45.100 -0.220 0.000 0.621 38 G HN 0.709 nan 8.290 nan 0.000 0.506 39 H N 0.602 119.683 119.070 0.019 0.000 2.481 39 H HA 0.412 5.464 4.556 0.828 0.000 0.291 39 H C 1.981 177.326 175.328 0.029 0.000 1.009 39 H CA 1.795 57.859 56.048 0.027 0.000 1.282 39 H CB 0.321 30.105 29.762 0.036 0.000 1.457 39 H HN 1.528 nan 8.280 nan 0.000 0.525 40 G N 1.228 110.111 108.800 0.139 0.000 2.512 40 G HA2 -0.257 4.198 3.960 0.826 0.000 0.240 40 G HA3 -0.257 4.198 3.960 0.826 0.000 0.240 40 G C -0.428 174.539 174.900 0.111 0.000 1.246 40 G CA -0.165 44.984 45.100 0.083 0.000 0.919 40 G HN 0.213 nan 8.290 nan 0.000 0.577 41 L N 1.030 122.304 121.223 0.085 0.000 2.360 41 L HA 0.571 5.407 4.340 0.826 0.000 0.276 41 L C 1.026 178.041 176.870 0.242 0.000 1.121 41 L CA -0.011 54.923 54.840 0.156 0.000 0.845 41 L CB 0.681 42.754 42.059 0.023 0.000 1.143 41 L HN 0.522 nan 8.230 nan 0.000 0.452 42 R N 2.979 123.671 120.500 0.321 0.000 2.574 42 R HA 0.447 5.283 4.340 0.826 0.000 0.288 42 R C -1.372 175.057 176.300 0.215 0.000 1.004 42 R CA -1.102 55.136 56.100 0.231 0.000 0.895 42 R CB 2.495 32.861 30.300 0.110 0.000 1.191 42 R HN 0.303 nan 8.270 nan 0.000 0.444 43 L N 3.862 125.123 121.223 0.063 0.000 2.331 43 L HA 0.298 5.134 4.340 0.826 0.000 0.278 43 L C 0.470 177.312 176.870 -0.047 0.000 1.106 43 L CA 0.573 55.310 54.840 -0.171 0.000 0.824 43 L CB 0.864 42.790 42.059 -0.222 0.000 1.142 43 L HN 0.733 nan 8.230 nan 0.000 0.443 44 I N 2.459 123.023 120.570 -0.010 0.000 3.300 44 I HA 0.186 4.852 4.170 0.826 0.000 0.279 44 I C -0.160 176.048 176.117 0.152 0.000 1.172 44 I CA -0.136 61.174 61.300 0.017 0.000 1.431 44 I CB 0.148 38.071 38.000 -0.128 0.000 1.240 44 I HN 0.570 nan 8.210 nan 0.000 0.453 45 H N -1.084 118.070 119.070 0.140 0.000 2.981 45 H HA 0.549 5.580 4.556 0.792 0.000 0.327 45 H C -1.577 174.054 175.328 0.506 0.000 1.342 45 H CA -0.875 55.320 56.048 0.246 0.000 1.123 45 H CB 1.881 31.759 29.762 0.193 0.000 1.851 45 H HN 0.038 nan 8.280 nan 0.000 0.531 46 Y N -1.991 118.469 120.300 0.266 0.000 2.662 46 Y HA 0.634 5.101 4.550 -0.139 0.000 0.334 46 Y C -1.400 174.164 175.900 -0.560 0.000 1.185 46 Y CA -0.883 57.107 58.100 -0.183 0.000 1.074 46 Y CB 1.278 39.519 38.460 -0.365 0.000 1.330 46 Y HN 0.591 nan 8.280 nan 0.000 0.458 47 S N 0.692 115.838 115.700 -0.923 0.000 2.547 47 S HA 0.465 5.430 4.470 0.826 0.000 0.281 47 S C -0.931 173.277 174.600 -0.652 0.000 1.118 47 S CA -0.549 57.168 58.200 -0.805 0.000 0.947 47 S CB 0.684 63.419 63.200 -0.774 0.000 1.053 47 S HN 0.667 nan 8.310 nan 0.000 0.482 48 Y N 2.993 123.111 120.300 -0.303 0.000 2.516 48 Y HA 0.381 5.501 4.550 0.949 0.000 0.291 48 Y C 1.588 177.353 175.900 -0.225 0.000 1.131 48 Y CA 0.666 58.615 58.100 -0.252 0.000 1.281 48 Y CB 0.033 38.378 38.460 -0.191 0.000 1.013 48 Y HN 0.836 nan 8.280 nan 0.000 0.554 49 G N -1.656 107.091 108.800 -0.089 0.000 2.523 49 G HA2 0.519 4.975 3.960 0.826 0.000 0.291 49 G HA3 0.519 4.975 3.960 0.826 0.000 0.291 49 G C -1.422 173.430 174.900 -0.080 0.000 1.450 49 G CA -0.616 44.437 45.100 -0.077 0.000 0.790 49 G HN 0.156 nan 8.290 nan 0.000 0.496 50 A N -0.718 122.073 122.820 -0.048 0.000 2.567 50 A HA 0.525 5.340 4.320 0.826 0.000 0.240 50 A C 1.759 179.335 177.584 -0.013 0.000 1.053 50 A CA 1.838 53.862 52.037 -0.021 0.000 0.755 50 A CB -0.370 18.627 19.000 -0.005 0.000 0.978 50 A HN 2.863 nan 8.150 nan 0.000 0.507 51 G N 1.048 109.848 108.800 0.000 0.000 2.225 51 G HA2 -0.207 4.249 3.960 0.826 0.000 0.254 51 G HA3 -0.207 4.249 3.960 0.826 0.000 0.254 51 G C 0.702 175.597 174.900 -0.009 0.000 0.988 51 G CA 0.952 46.054 45.100 0.003 0.000 0.625 51 G HN 1.946 nan 8.290 nan 0.000 0.527 52 S N -0.595 115.084 115.700 -0.035 0.000 2.687 52 S HA 0.780 5.746 4.470 0.826 0.000 0.283 52 S C -0.163 174.372 174.600 -0.108 0.000 1.170 52 S CA 1.033 59.195 58.200 -0.063 0.000 1.008 52 S CB 2.062 65.225 63.200 -0.062 0.000 1.026 52 S HN 1.628 nan 8.310 nan 0.000 0.541 53 T N 2.045 116.504 114.554 -0.159 0.000 4.063 53 T HA 0.319 5.165 4.350 0.826 0.000 0.430 53 T C -2.199 172.333 174.700 -0.281 0.000 1.293 53 T CA -0.498 61.497 62.100 -0.176 0.000 1.109 53 T CB 0.844 69.745 68.868 0.055 0.000 1.320 53 T HN 0.618 nan 8.240 nan 0.000 0.456 54 E N 2.673 122.514 120.200 -0.599 0.000 2.256 54 E HA 0.612 5.457 4.350 0.826 0.000 0.267 54 E C -0.465 175.723 176.600 -0.686 0.000 0.892 54 E CA -0.850 55.122 56.400 -0.713 0.000 0.775 54 E CB 1.560 30.571 29.700 -1.148 0.000 1.207 54 E HN 0.556 nan 8.360 nan 0.000 0.420 55 K N 0.457 120.581 120.400 -0.460 0.000 2.180 55 K HA 0.564 5.380 4.320 0.826 0.000 0.251 55 K C 0.409 176.899 176.600 -0.183 0.000 1.014 55 K CA -0.176 55.828 56.287 -0.471 0.000 0.913 55 K CB 0.896 33.233 32.500 -0.272 0.000 1.008 55 K HN 0.591 nan 8.250 nan 0.000 0.490 56 G N 0.070 108.801 108.800 -0.116 0.000 3.356 56 G HA2 0.028 4.483 3.960 0.826 0.000 0.178 56 G HA3 0.028 4.483 3.960 0.826 0.000 0.178 56 G C 0.035 174.947 174.900 0.021 0.000 1.130 56 G CA -0.164 44.984 45.100 0.081 0.000 0.800 56 G HN 0.551 nan 8.290 nan 0.000 0.669 57 D N 0.450 120.859 120.400 0.015 0.000 2.077 57 D HA -0.053 5.083 4.640 0.826 0.000 0.197 57 D C 1.382 177.683 176.300 0.001 0.000 0.983 57 D CA 1.368 55.377 54.000 0.014 0.000 0.841 57 D CB -0.034 40.779 40.800 0.021 0.000 0.992 57 D HN 0.354 nan 8.370 nan 0.000 0.450 58 I N -0.987 119.577 120.570 -0.011 0.000 2.692 58 I HA 0.276 4.941 4.170 0.826 0.000 0.285 58 I C -2.240 173.874 176.117 -0.004 0.000 1.191 58 I CA -1.665 59.636 61.300 0.001 0.000 1.128 58 I CB 1.607 39.607 38.000 0.001 0.000 1.585 58 I HN -0.218 nan 8.210 nan 0.000 0.558 59 P HA 0.052 nan 4.420 nan 0.000 0.241 59 P C -0.200 177.242 177.300 0.237 0.000 1.191 59 P CA 0.247 63.394 63.100 0.077 0.000 0.771 59 P CB 0.059 31.703 31.700 -0.093 0.000 0.929 60 D N 0.322 120.834 120.400 0.186 0.000 2.417 60 D HA 0.348 5.483 4.640 0.826 0.000 0.250 60 D C 1.619 178.106 176.300 0.311 0.000 1.166 60 D CA 1.517 55.637 54.000 0.199 0.000 0.881 60 D CB -0.128 40.746 40.800 0.122 0.000 1.164 60 D HN 0.139 nan 8.370 nan 0.000 0.467 61 G N 0.870 109.790 108.800 0.200 0.000 2.254 61 G HA2 -0.258 4.197 3.960 0.826 0.000 0.225 61 G HA3 -0.258 4.197 3.960 0.826 0.000 0.225 61 G C -0.142 174.724 174.900 -0.057 0.000 1.003 61 G CA -0.291 44.837 45.100 0.047 0.000 0.622 61 G HN 0.422 nan 8.290 nan 0.000 0.507 62 Y N -0.116 120.181 120.300 -0.005 0.000 2.596 62 Y HA 0.807 5.868 4.550 0.850 0.000 0.326 62 Y C 0.702 176.508 175.900 -0.156 0.000 1.167 62 Y CA -1.084 56.949 58.100 -0.110 0.000 1.246 62 Y CB 1.465 39.843 38.460 -0.136 0.000 1.347 62 Y HN 0.118 nan 8.280 nan 0.000 0.515 63 K N 0.759 121.048 120.400 -0.184 0.000 2.618 63 K HA 0.634 5.450 4.320 0.826 0.000 0.322 63 K C -1.676 174.699 176.600 -0.375 0.000 1.267 63 K CA -0.117 56.020 56.287 -0.251 0.000 1.083 63 K CB 0.393 32.839 32.500 -0.090 0.000 1.386 63 K HN 0.833 nan 8.250 nan 0.000 0.509 64 A N 1.587 124.052 122.820 -0.591 0.000 2.246 64 A HA 0.761 5.576 4.320 0.826 0.000 0.291 64 A C -0.453 177.057 177.584 -0.124 0.000 1.103 64 A CA -0.351 51.433 52.037 -0.421 0.000 0.844 64 A CB 1.470 20.144 19.000 -0.543 0.000 1.136 64 A HN 0.546 nan 8.150 nan 0.000 0.500 65 S N -1.475 114.183 115.700 -0.070 0.000 2.588 65 S HA 0.680 5.646 4.470 0.826 0.000 0.275 65 S C -0.874 173.886 174.600 0.268 0.000 1.130 65 S CA -0.654 57.593 58.200 0.079 0.000 0.855 65 S CB 1.491 64.694 63.200 0.004 0.000 1.116 65 S HN 0.806 nan 8.310 nan 0.000 0.472 66 R N 2.865 123.501 120.500 0.227 0.000 2.655 66 R HA 0.418 5.253 4.340 0.826 0.000 0.261 66 R C -2.085 174.278 176.300 0.105 0.000 1.624 66 R CA -1.721 54.516 56.100 0.229 0.000 1.655 66 R CB 0.767 31.146 30.300 0.131 0.000 1.356 66 R HN 0.468 nan 8.270 nan 0.000 0.684 67 P HA -0.121 nan 4.420 nan 0.000 0.215 67 P C -0.153 177.173 177.300 0.042 0.000 1.153 67 P CA 1.031 64.163 63.100 0.053 0.000 0.853 67 P CB 0.390 32.118 31.700 0.047 0.000 0.788 68 S N -0.993 114.738 115.700 0.052 0.000 2.751 68 S HA 0.377 5.343 4.470 0.826 0.000 0.310 68 S C 0.685 175.302 174.600 0.029 0.000 1.128 68 S CA -0.563 57.658 58.200 0.035 0.000 0.931 68 S CB 1.375 64.597 63.200 0.036 0.000 1.177 68 S HN 0.011 nan 8.310 nan 0.000 0.530 69 Q N -0.305 119.503 119.800 0.013 0.000 2.360 69 Q HA 0.224 5.059 4.340 0.826 0.000 0.202 69 Q C 0.530 176.532 176.000 0.004 0.000 0.915 69 Q CA 0.620 56.420 55.803 -0.005 0.000 0.943 69 Q CB -0.357 28.372 28.738 -0.014 0.000 1.064 69 Q HN 0.883 nan 8.270 nan 0.000 0.511 70 E N -0.850 119.365 120.200 0.025 0.000 2.734 70 E HA 0.238 5.083 4.350 0.826 0.000 0.211 70 E C -0.781 175.858 176.600 0.066 0.000 0.991 70 E CA -0.423 55.996 56.400 0.032 0.000 1.065 70 E CB 0.152 29.863 29.700 0.020 0.000 1.047 70 E HN 0.171 nan 8.360 nan 0.000 0.470 71 N N 0.686 119.448 118.700 0.102 0.000 2.578 71 N HA 0.222 5.458 4.740 0.826 0.000 0.282 71 N C -2.330 173.342 175.510 0.270 0.000 1.119 71 N CA -0.582 52.563 53.050 0.158 0.000 0.948 71 N CB 1.298 39.854 38.487 0.115 0.000 1.546 71 N HN 0.102 nan 8.380 nan 0.000 0.525 72 F N 2.692 122.721 119.950 0.131 0.000 2.477 72 F HA 0.654 5.621 4.527 0.733 0.000 0.335 72 F C -0.863 175.165 175.800 0.380 0.000 1.130 72 F CA -0.785 57.333 58.000 0.196 0.000 0.948 72 F CB 1.562 40.661 39.000 0.164 0.000 1.154 72 F HN 0.338 nan 8.300 nan 0.000 0.439 73 S N 6.650 122.361 115.700 0.019 0.000 2.478 73 S HA 0.543 5.509 4.470 0.826 0.000 0.312 73 S C -1.063 173.202 174.600 -0.558 0.000 1.094 73 S CA -0.554 57.561 58.200 -0.141 0.000 1.081 73 S CB 1.461 64.614 63.200 -0.077 0.000 1.007 73 S HN 0.649 nan 8.310 nan 0.000 0.475 74 L N 4.834 125.439 121.223 -1.029 0.000 2.371 74 L HA 0.606 5.442 4.340 0.826 0.000 0.272 74 L C -1.079 175.388 176.870 -0.671 0.000 1.124 74 L CA 0.174 54.350 54.840 -1.106 0.000 0.816 74 L CB 0.236 41.243 42.059 -1.753 0.000 1.129 74 L HN 0.612 nan 8.230 nan 0.000 0.448 75 I N 5.821 126.107 120.570 -0.472 0.000 2.478 75 I HA 0.249 4.914 4.170 0.826 0.000 0.287 75 I C -1.278 174.654 176.117 -0.309 0.000 1.042 75 I CA -0.677 60.415 61.300 -0.346 0.000 1.067 75 I CB 1.741 39.587 38.000 -0.257 0.000 1.233 75 I HN 0.361 nan 8.210 nan 0.000 0.431 76 L N 6.536 127.557 121.223 -0.337 0.000 2.259 76 L HA 0.327 5.163 4.340 0.826 0.000 0.288 76 L C 0.969 177.691 176.870 -0.247 0.000 1.051 76 L CA 0.052 54.672 54.840 -0.366 0.000 0.824 76 L CB 0.731 42.527 42.059 -0.439 0.000 1.206 76 L HN 0.500 nan 8.230 nan 0.000 0.429 77 E N 3.047 123.124 120.200 -0.204 0.000 1.998 77 E HA -0.028 4.817 4.350 0.826 0.000 0.196 77 E C 0.036 176.560 176.600 -0.127 0.000 1.003 77 E CA 1.395 57.711 56.400 -0.140 0.000 0.829 77 E CB -0.053 29.582 29.700 -0.107 0.000 0.777 77 E HN 0.417 nan 8.360 nan 0.000 0.460 78 L N 1.290 122.439 121.223 -0.124 0.000 2.360 78 L HA 0.453 5.289 4.340 0.826 0.000 0.265 78 L C -0.273 176.526 176.870 -0.118 0.000 1.066 78 L CA -1.067 53.713 54.840 -0.100 0.000 0.929 78 L CB 0.812 42.828 42.059 -0.071 0.000 1.306 78 L HN 0.070 nan 8.230 nan 0.000 0.434 79 A N 2.468 125.215 122.820 -0.122 0.000 2.555 79 A HA 0.429 5.244 4.320 0.826 0.000 0.233 79 A C 0.589 178.128 177.584 -0.075 0.000 1.060 79 A CA 0.437 52.402 52.037 -0.120 0.000 0.759 79 A CB 0.069 19.012 19.000 -0.094 0.000 0.995 79 A HN 0.687 nan 8.150 nan 0.000 0.506 80 T N -0.869 113.649 114.554 -0.059 0.000 2.883 80 T HA 0.652 5.498 4.350 0.826 0.000 0.301 80 T C -2.225 172.483 174.700 0.013 0.000 1.158 80 T CA -1.011 61.077 62.100 -0.020 0.000 1.007 80 T CB 1.972 70.830 68.868 -0.018 0.000 1.186 80 T HN 0.365 nan 8.240 nan 0.000 0.499 81 P HA -0.058 nan 4.420 nan 0.000 0.221 81 P C 1.112 178.454 177.300 0.069 0.000 1.145 81 P CA 0.767 63.899 63.100 0.053 0.000 0.795 81 P CB -0.093 31.638 31.700 0.051 0.000 0.775 82 S N -0.374 115.364 115.700 0.062 0.000 2.660 82 S HA 0.043 5.009 4.470 0.826 0.000 0.223 82 S C 1.347 176.016 174.600 0.115 0.000 0.963 82 S CA 0.375 58.624 58.200 0.081 0.000 0.932 82 S CB -0.455 62.788 63.200 0.071 0.000 0.775 82 S HN 0.396 nan 8.310 nan 0.000 0.531 83 Q N 0.462 120.334 119.800 0.119 0.000 2.159 83 Q HA 0.147 4.982 4.340 0.826 0.000 0.217 83 Q C -0.464 175.691 176.000 0.259 0.000 0.818 83 Q CA -0.010 55.914 55.803 0.201 0.000 1.008 83 Q CB 0.699 29.480 28.738 0.073 0.000 1.148 83 Q HN 0.196 nan 8.270 nan 0.000 0.491 84 T N 1.804 116.462 114.554 0.173 0.000 2.761 84 T HA 0.357 5.202 4.350 0.826 0.000 0.296 84 T C 0.118 174.887 174.700 0.114 0.000 0.934 84 T CA 0.130 62.333 62.100 0.171 0.000 1.091 84 T CB 0.763 69.716 68.868 0.141 0.000 0.896 84 T HN 0.404 nan 8.240 nan 0.000 0.515 85 S N 1.868 117.620 115.700 0.087 0.000 2.714 85 S HA 0.382 5.348 4.470 0.826 0.000 0.282 85 S C -1.469 173.044 174.600 -0.145 0.000 1.209 85 S CA -0.953 57.206 58.200 -0.068 0.000 1.165 85 S CB 0.479 63.572 63.200 -0.178 0.000 1.267 85 S HN 0.425 nan 8.310 nan 0.000 0.447 86 V N 1.698 121.446 119.914 -0.275 0.000 2.459 86 V HA 0.600 5.215 4.120 0.826 0.000 0.295 86 V C -1.614 174.216 176.094 -0.441 0.000 1.029 86 V CA -0.401 61.717 62.300 -0.303 0.000 0.874 86 V CB 0.824 32.456 31.823 -0.317 0.000 0.985 86 V HN 0.739 nan 8.190 nan 0.000 0.438 87 Y N 4.078 124.301 120.300 -0.129 0.000 2.331 87 Y HA 0.665 5.703 4.550 0.812 0.000 0.338 87 Y C -0.365 175.557 175.900 0.037 0.000 0.992 87 Y CA -0.612 57.563 58.100 0.125 0.000 1.121 87 Y CB 1.466 40.126 38.460 0.333 0.000 1.184 87 Y HN 0.496 nan 8.280 nan 0.000 0.469 88 F N 1.963 122.189 119.950 0.460 0.000 2.469 88 F HA 0.498 5.512 4.527 0.812 0.000 0.332 88 F C -0.225 175.602 175.800 0.045 0.000 1.103 88 F CA -1.170 56.999 58.000 0.282 0.000 0.979 88 F CB 1.392 40.598 39.000 0.343 0.000 1.137 88 F HN 0.417 nan 8.300 nan 0.000 0.463 89 c N 4.181 122.718 118.600 -0.105 0.000 2.271 89 c HA 0.900 5.965 4.570 0.826 0.000 0.323 89 c C -0.031 173.955 174.090 -0.174 0.000 1.245 89 c CA -0.337 55.648 56.329 -0.575 0.000 1.548 89 c CB -1.381 40.434 42.510 -1.158 0.000 2.214 89 c HN 0.899 nan 8.230 nan 0.000 0.477 90 A N 4.575 127.332 122.820 -0.104 0.000 2.294 90 A HA 0.877 5.692 4.320 0.826 0.000 0.330 90 A C -0.138 177.485 177.584 0.065 0.000 1.133 90 A CA -0.250 51.681 52.037 -0.176 0.000 0.836 90 A CB 1.290 19.893 19.000 -0.662 0.000 1.190 90 A HN 1.343 nan 8.150 nan 0.000 0.492 91 S N -0.168 115.572 115.700 0.066 0.000 2.542 91 S HA 0.873 5.838 4.470 0.826 0.000 0.293 91 S C -0.295 174.401 174.600 0.160 0.000 1.089 91 S CA 0.233 58.542 58.200 0.182 0.000 0.961 91 S CB 1.604 64.927 63.200 0.205 0.000 1.062 91 S HN 2.297 nan 8.310 nan 0.000 0.483 92 G N 2.017 110.863 108.800 0.077 0.000 2.451 92 G HA2 0.446 4.902 3.960 0.826 0.000 0.292 92 G HA3 0.446 4.902 3.960 0.826 0.000 0.292 92 G C -2.119 172.509 174.900 -0.453 0.000 1.427 92 G CA -0.724 44.129 45.100 -0.412 0.000 0.792 92 G HN 0.623 nan 8.290 nan 0.000 0.498 93 D N -0.062 119.978 120.400 -0.601 0.000 2.387 93 D HA 0.631 5.766 4.640 0.826 0.000 0.251 93 D C 0.994 177.112 176.300 -0.303 0.000 1.141 93 D CA 0.526 54.249 54.000 -0.462 0.000 0.987 93 D CB 1.601 42.027 40.800 -0.624 0.000 1.116 93 D HN 0.630 nan 8.370 nan 0.000 0.491 94 A N -0.174 122.418 122.820 -0.380 0.000 2.327 94 A HA 0.317 5.133 4.320 0.826 0.000 0.255 94 A C -0.163 177.220 177.584 -0.335 0.000 1.099 94 A CA -0.212 51.503 52.037 -0.537 0.000 0.801 94 A CB -0.252 18.171 19.000 -0.963 0.000 1.062 94 A HN 0.891 nan 8.150 nan 0.000 0.496 95 W N -1.207 120.170 121.300 0.129 0.000 2.869 95 W HA -0.140 5.031 4.660 0.851 0.000 0.285 95 W C 1.020 177.664 176.519 0.208 0.000 1.098 95 W CA 0.663 58.114 57.345 0.177 0.000 0.571 95 W CB -1.710 27.887 29.460 0.228 0.000 2.131 95 W HN 2.131 nan 8.180 nan 0.000 1.367 96 G N -0.505 108.497 108.800 0.336 0.000 3.129 96 G HA2 -0.168 4.287 3.960 0.826 0.000 0.304 96 G HA3 -0.168 4.287 3.960 0.826 0.000 0.304 96 G C -0.500 174.561 174.900 0.268 0.000 0.679 96 G CA 0.200 45.436 45.100 0.228 0.000 0.812 96 G HN 0.403 nan 8.290 nan 0.000 0.409 97 Y N 1.444 121.706 120.300 -0.063 0.000 3.105 97 Y HA 0.387 5.429 4.550 0.820 0.000 0.216 97 Y C 1.158 177.010 175.900 -0.080 0.000 0.943 97 Y CA 0.779 58.842 58.100 -0.061 0.000 1.535 97 Y CB 0.557 38.963 38.460 -0.090 0.000 1.475 97 Y HN 0.649 nan 8.280 nan 0.000 0.435 98 E N 0.114 120.327 120.200 0.022 0.000 2.343 98 E HA 0.321 5.166 4.350 0.826 0.000 0.286 98 E C -1.580 174.860 176.600 -0.267 0.000 0.915 98 E CA -0.571 55.801 56.400 -0.046 0.000 0.784 98 E CB 2.036 31.782 29.700 0.077 0.000 1.251 98 E HN 0.103 nan 8.360 nan 0.000 0.407 99 Q N 1.897 121.582 119.800 -0.192 0.000 2.257 99 Q HA 0.343 5.178 4.340 0.826 0.000 0.255 99 Q C -0.940 175.003 176.000 -0.094 0.000 0.920 99 Q CA -0.472 55.128 55.803 -0.338 0.000 0.927 99 Q CB 1.652 30.051 28.738 -0.564 0.000 1.229 99 Q HN 0.544 nan 8.270 nan 0.000 0.433 100 Y N 2.439 122.674 120.300 -0.108 0.000 2.454 100 Y HA 0.226 5.275 4.550 0.832 0.000 0.345 100 Y C -0.108 175.740 175.900 -0.088 0.000 0.970 100 Y CA -0.971 57.126 58.100 -0.005 0.000 1.204 100 Y CB 0.506 39.017 38.460 0.085 0.000 1.122 100 Y HN 0.534 nan 8.280 nan 0.000 0.514 101 F N 1.337 121.342 119.950 0.093 0.000 2.399 101 F HA 0.413 5.452 4.527 0.854 0.000 0.313 101 F C 1.165 176.996 175.800 0.051 0.000 1.202 101 F CA -0.157 57.847 58.000 0.008 0.000 1.192 101 F CB 0.459 39.357 39.000 -0.170 0.000 1.256 101 F HN 0.404 nan 8.300 nan 0.000 0.558 102 G N 0.169 109.165 108.800 0.327 0.000 2.521 102 G HA2 0.402 4.858 3.960 0.826 0.000 0.323 102 G HA3 0.402 4.858 3.960 0.826 0.000 0.323 102 G C -1.918 173.174 174.900 0.320 0.000 1.211 102 G CA -1.204 44.041 45.100 0.242 0.000 0.979 102 G HN 0.416 nan 8.290 nan 0.000 0.490 103 P HA 0.028 nan 4.420 nan 0.000 0.216 103 P C 0.908 178.352 177.300 0.240 0.000 1.150 103 P CA 1.822 65.035 63.100 0.187 0.000 0.843 103 P CB 0.134 31.895 31.700 0.102 0.000 0.787 104 G N -2.120 106.772 108.800 0.154 0.000 2.392 104 G HA2 0.153 4.609 3.960 0.826 0.000 0.677 104 G HA3 0.153 4.609 3.960 0.826 0.000 0.677 104 G C -1.390 173.428 174.900 -0.136 0.000 1.334 104 G CA -0.556 44.433 45.100 -0.186 0.000 0.961 104 G HN 0.205 nan 8.290 nan 0.000 0.616 105 T N 0.592 115.023 114.554 -0.205 0.000 3.105 105 T HA 0.612 5.457 4.350 0.826 0.000 0.321 105 T C -0.225 174.414 174.700 -0.101 0.000 1.135 105 T CA -0.735 61.321 62.100 -0.074 0.000 1.053 105 T CB 1.655 70.588 68.868 0.107 0.000 1.133 105 T HN 0.688 nan 8.240 nan 0.000 0.463 106 R N 1.707 122.085 120.500 -0.204 0.000 2.393 106 R HA 0.743 5.578 4.340 0.826 0.000 0.310 106 R C -1.239 175.046 176.300 -0.024 0.000 0.968 106 R CA -0.857 55.099 56.100 -0.239 0.000 0.867 106 R CB 1.294 31.155 30.300 -0.733 0.000 1.124 106 R HN 0.348 nan 8.270 nan 0.000 0.450 107 L N 1.530 122.859 121.223 0.176 0.000 2.410 107 L HA 0.541 5.377 4.340 0.826 0.000 0.270 107 L C -1.204 175.820 176.870 0.258 0.000 0.983 107 L CA 0.056 55.037 54.840 0.236 0.000 0.822 107 L CB 2.579 44.777 42.059 0.233 0.000 1.285 107 L HN 0.565 nan 8.230 nan 0.000 0.409 108 T N 3.723 118.411 114.554 0.223 0.000 2.886 108 T HA 0.740 5.585 4.350 0.826 0.000 0.292 108 T C -1.150 173.619 174.700 0.115 0.000 1.012 108 T CA -0.528 61.678 62.100 0.177 0.000 0.982 108 T CB 1.857 70.823 68.868 0.164 0.000 1.018 108 T HN 0.339 nan 8.240 nan 0.000 0.451 109 V N 3.990 123.965 119.914 0.102 0.000 2.531 109 V HA 0.657 5.272 4.120 0.826 0.000 0.301 109 V C -0.667 175.467 176.094 0.067 0.000 1.034 109 V CA -0.693 61.646 62.300 0.065 0.000 0.865 109 V CB 1.608 33.457 31.823 0.043 0.000 0.995 109 V HN 0.739 nan 8.190 nan 0.000 0.424 110 L N 2.780 124.031 121.223 0.047 0.000 2.415 110 L HA 0.517 5.353 4.340 0.826 0.000 0.256 110 L C 0.671 177.548 176.870 0.012 0.000 1.010 110 L CA -0.569 54.295 54.840 0.040 0.000 0.826 110 L CB 3.076 45.160 42.059 0.042 0.000 1.405 110 L HN 0.598 nan 8.230 nan 0.000 0.410 111 E N 0.032 120.237 120.200 0.007 0.000 2.021 111 E HA -0.060 4.785 4.350 0.826 0.000 0.189 111 E C -0.607 175.981 176.600 -0.021 0.000 0.980 111 E CA 0.721 57.118 56.400 -0.005 0.000 0.803 111 E CB 0.020 29.718 29.700 -0.003 0.000 0.766 111 E HN 0.566 nan 8.360 nan 0.000 0.449 112 D N 1.268 121.648 120.400 -0.034 0.000 2.417 112 D HA -0.024 5.111 4.640 0.826 0.000 0.250 112 D C 0.566 176.822 176.300 -0.073 0.000 1.166 112 D CA -0.012 53.950 54.000 -0.063 0.000 0.881 112 D CB 0.909 41.650 40.800 -0.099 0.000 1.164 112 D HN -0.045 nan 8.370 nan 0.000 0.467 113 L N 1.461 122.644 121.223 -0.066 0.000 2.307 113 L HA 0.138 4.974 4.340 0.826 0.000 0.211 113 L C 0.042 176.864 176.870 -0.081 0.000 1.099 113 L CA 1.090 55.897 54.840 -0.056 0.000 0.816 113 L CB -0.035 42.003 42.059 -0.035 0.000 0.952 113 L HN 0.291 nan 8.230 nan 0.000 0.455 114 R N 0.268 120.703 120.500 -0.109 0.000 2.343 114 R HA 0.376 5.212 4.340 0.826 0.000 0.320 114 R C -0.231 175.932 176.300 -0.229 0.000 0.956 114 R CA -0.144 55.877 56.100 -0.131 0.000 0.836 114 R CB 1.202 31.447 30.300 -0.091 0.000 1.151 114 R HN -0.010 nan 8.270 nan 0.000 0.450 115 D N 0.576 120.796 120.400 -0.299 0.000 1.926 115 D HA -0.028 5.107 4.640 0.826 0.000 0.677 115 D C -0.414 175.705 176.300 -0.301 0.000 0.730 115 D CA 0.205 53.891 54.000 -0.523 0.000 1.200 115 D CB 0.538 40.578 40.800 -1.266 0.000 1.355 115 D HN 0.164 nan 8.370 nan 0.000 0.422 116 V N 2.508 122.347 119.914 -0.125 0.000 2.540 116 V HA 0.304 4.919 4.120 0.826 0.000 0.297 116 V C 0.320 176.499 176.094 0.142 0.000 1.024 116 V CA 0.938 63.320 62.300 0.138 0.000 1.105 116 V CB 0.953 32.871 31.823 0.158 0.000 0.938 116 V HN 0.082 nan 8.190 nan 0.000 0.482 117 T N 7.028 121.725 114.554 0.239 0.000 3.041 117 T HA 0.392 5.238 4.350 0.826 0.000 0.321 117 T C -2.862 171.829 174.700 -0.014 0.000 1.184 117 T CA -0.925 61.228 62.100 0.088 0.000 1.050 117 T CB 2.331 71.254 68.868 0.092 0.000 1.159 117 T HN 0.448 nan 8.240 nan 0.000 0.469 118 P HA 0.238 nan 4.420 nan 0.000 0.269 118 P C -2.617 174.595 177.300 -0.147 0.000 1.215 118 P CA -1.312 61.390 63.100 -0.664 0.000 0.780 118 P CB -0.393 30.945 31.700 -0.604 0.000 0.898 119 P HA 0.155 nan 4.420 nan 0.000 0.274 119 P C -0.465 176.859 177.300 0.039 0.000 1.237 119 P CA -0.103 63.048 63.100 0.086 0.000 0.793 119 P CB 0.826 32.485 31.700 -0.068 0.000 0.977 120 K N 1.377 121.839 120.400 0.103 0.000 2.457 120 K HA 0.256 5.071 4.320 0.826 0.000 0.226 120 K C 0.158 176.810 176.600 0.086 0.000 1.114 120 K CA -0.742 55.590 56.287 0.076 0.000 1.089 120 K CB 0.744 33.301 32.500 0.095 0.000 1.739 120 K HN 0.233 nan 8.250 nan 0.000 0.473 121 V N 1.907 121.849 119.914 0.048 0.000 3.332 121 V HA 0.053 4.669 4.120 0.826 0.000 0.305 121 V C -0.111 176.034 176.094 0.085 0.000 1.114 121 V CA 0.663 62.996 62.300 0.055 0.000 1.194 121 V CB 1.107 32.926 31.823 -0.006 0.000 1.027 121 V HN 0.814 nan 8.190 nan 0.000 0.492 122 S N 5.298 121.080 115.700 0.137 0.000 2.277 122 S HA 0.245 5.210 4.470 0.826 0.000 0.230 122 S C -1.090 173.649 174.600 0.232 0.000 0.893 122 S CA -0.623 57.655 58.200 0.131 0.000 1.044 122 S CB 0.106 63.384 63.200 0.130 0.000 1.252 122 S HN 1.008 nan 8.310 nan 0.000 0.393 123 L N 3.881 125.199 121.223 0.159 0.000 2.410 123 L HA 0.552 5.387 4.340 0.826 0.000 0.273 123 L C -1.252 175.760 176.870 0.236 0.000 1.144 123 L CA -0.293 54.717 54.840 0.284 0.000 0.863 123 L CB 0.035 42.239 42.059 0.242 0.000 1.140 123 L HN 0.664 nan 8.230 nan 0.000 0.463 124 F N 3.368 123.412 119.950 0.158 0.000 2.408 124 F HA 0.369 5.392 4.527 0.826 0.000 0.344 124 F C 0.526 176.384 175.800 0.097 0.000 1.112 124 F CA -0.760 57.307 58.000 0.113 0.000 1.096 124 F CB 1.054 40.102 39.000 0.081 0.000 1.129 124 F HN 0.472 nan 8.300 nan 0.000 0.486 125 E N 3.910 124.223 120.200 0.188 0.000 2.343 125 E HA 0.269 5.115 4.350 0.826 0.000 0.269 125 E C -1.983 174.570 176.600 -0.079 0.000 1.047 125 E CA -1.689 54.762 56.400 0.085 0.000 0.874 125 E CB 0.255 30.059 29.700 0.173 0.000 1.033 125 E HN 0.337 nan 8.360 nan 0.000 0.409 126 P HA -0.124 nan 4.420 nan 0.000 0.275 126 P C -0.643 176.506 177.300 -0.251 0.000 1.271 126 P CA 0.047 62.886 63.100 -0.435 0.000 0.861 126 P CB 0.396 31.552 31.700 -0.906 0.000 1.071 127 S N -1.173 114.392 115.700 -0.225 0.000 2.472 127 S HA 0.231 5.196 4.470 0.826 0.000 0.303 127 S C 0.787 175.302 174.600 -0.141 0.000 1.099 127 S CA -0.723 57.399 58.200 -0.129 0.000 1.077 127 S CB 0.523 63.669 63.200 -0.092 0.000 1.031 127 S HN 0.229 nan 8.310 nan 0.000 0.487 128 K N 2.689 123.042 120.400 -0.080 0.000 2.211 128 K HA -0.028 4.787 4.320 0.826 0.000 0.203 128 K C 2.079 178.653 176.600 -0.043 0.000 1.050 128 K CA 1.160 57.417 56.287 -0.049 0.000 0.945 128 K CB -0.194 32.308 32.500 0.004 0.000 0.732 128 K HN 0.679 nan 8.250 nan 0.000 0.451 129 A N 1.549 124.343 122.820 -0.043 0.000 1.902 129 A HA -0.224 4.591 4.320 0.826 0.000 0.217 129 A C 2.042 179.596 177.584 -0.050 0.000 1.181 129 A CA 1.483 53.500 52.037 -0.035 0.000 0.623 129 A CB -0.372 18.610 19.000 -0.030 0.000 0.818 129 A HN 0.346 nan 8.150 nan 0.000 0.443 130 E N 0.154 120.307 120.200 -0.077 0.000 2.038 130 E HA -0.214 4.632 4.350 0.826 0.000 0.195 130 E C 1.970 178.515 176.600 -0.091 0.000 1.000 130 E CA 1.809 58.154 56.400 -0.093 0.000 0.803 130 E CB -0.330 29.289 29.700 -0.134 0.000 0.750 130 E HN 0.780 nan 8.360 nan 0.000 0.448 131 I N -1.345 119.158 120.570 -0.111 0.000 2.315 131 I HA -0.088 4.577 4.170 0.826 0.000 0.248 131 I C 2.425 178.522 176.117 -0.033 0.000 1.117 131 I CA 1.288 62.534 61.300 -0.091 0.000 1.404 131 I CB -0.439 37.489 38.000 -0.120 0.000 1.071 131 I HN -0.012 nan 8.210 nan 0.000 0.419 132 A N 1.296 124.104 122.820 -0.020 0.000 2.066 132 A HA -0.090 4.725 4.320 0.826 0.000 0.218 132 A C 1.897 179.479 177.584 -0.003 0.000 1.157 132 A CA 1.646 53.685 52.037 0.003 0.000 0.670 132 A CB -0.848 18.156 19.000 0.006 0.000 0.804 132 A HN 0.672 nan 8.150 nan 0.000 0.453 133 N N -1.248 117.441 118.700 -0.017 0.000 2.433 133 N HA 0.011 5.247 4.740 0.826 0.000 0.213 133 N C 1.361 176.861 175.510 -0.017 0.000 1.032 133 N CA 0.238 53.278 53.050 -0.016 0.000 1.047 133 N CB -0.119 38.355 38.487 -0.023 0.000 1.293 133 N HN -0.029 nan 8.380 nan 0.000 0.524 134 K N 0.876 121.260 120.400 -0.027 0.000 2.366 134 K HA 0.051 4.866 4.320 0.826 0.000 0.198 134 K C -0.162 176.424 176.600 -0.023 0.000 1.044 134 K CA 0.657 56.928 56.287 -0.027 0.000 0.973 134 K CB 0.119 32.596 32.500 -0.037 0.000 0.767 134 K HN 0.219 nan 8.250 nan 0.000 0.475 135 Q N -0.285 119.499 119.800 -0.027 0.000 2.488 135 Q HA -0.157 4.678 4.340 0.826 0.000 0.279 135 Q C -1.049 174.928 176.000 -0.039 0.000 1.174 135 Q CA 0.846 56.637 55.803 -0.020 0.000 0.888 135 Q CB -1.709 27.033 28.738 0.005 0.000 1.254 135 Q HN 0.308 nan 8.270 nan 0.000 0.475 136 K N -0.517 119.842 120.400 -0.069 0.000 2.464 136 K HA 0.823 5.638 4.320 0.826 0.000 0.253 136 K C -0.683 175.827 176.600 -0.149 0.000 0.933 136 K CA -0.136 56.098 56.287 -0.087 0.000 0.801 136 K CB 2.153 34.606 32.500 -0.079 0.000 1.271 136 K HN 0.150 nan 8.250 nan 0.000 0.430 137 A N 1.245 123.959 122.820 -0.176 0.000 2.324 137 A HA 0.641 5.457 4.320 0.826 0.000 0.330 137 A C -0.684 176.731 177.584 -0.281 0.000 1.165 137 A CA -0.509 51.336 52.037 -0.319 0.000 0.813 137 A CB 1.071 19.796 19.000 -0.458 0.000 1.197 137 A HN 0.546 nan 8.150 nan 0.000 0.484 138 T N 3.596 117.959 114.554 -0.318 0.000 3.068 138 T HA 0.412 5.257 4.350 0.826 0.000 0.364 138 T C -0.400 174.153 174.700 -0.245 0.000 1.161 138 T CA -0.236 61.711 62.100 -0.255 0.000 1.155 138 T CB -0.268 68.487 68.868 -0.188 0.000 1.060 138 T HN 0.428 nan 8.240 nan 0.000 0.513 139 L N 2.276 123.347 121.223 -0.253 0.000 2.473 139 L HA 0.468 5.303 4.340 0.826 0.000 0.268 139 L C 0.234 177.124 176.870 0.033 0.000 1.215 139 L CA -0.093 54.700 54.840 -0.078 0.000 0.823 139 L CB 0.296 42.399 42.059 0.073 0.000 1.099 139 L HN 0.272 nan 8.230 nan 0.000 0.483 140 V N 1.002 121.075 119.914 0.266 0.000 2.498 140 V HA 0.189 4.804 4.120 0.826 0.000 0.283 140 V C -0.304 176.034 176.094 0.406 0.000 1.015 140 V CA -0.680 61.791 62.300 0.285 0.000 0.867 140 V CB 1.561 33.409 31.823 0.042 0.000 1.025 140 V HN 0.931 nan 8.190 nan 0.000 0.441 141 c N 5.856 124.788 118.600 0.553 0.000 2.604 141 c HA 0.788 5.854 4.570 0.826 0.000 0.396 141 c C -0.017 174.172 174.090 0.165 0.000 1.282 141 c CA -0.101 56.389 56.329 0.269 0.000 2.292 141 c CB 0.366 42.810 42.510 -0.109 0.000 2.633 141 c HN 0.899 nan 8.230 nan 0.000 0.620 142 L N 3.900 125.219 121.223 0.160 0.000 2.505 142 L HA 0.752 5.588 4.340 0.826 0.000 0.259 142 L C -0.807 176.152 176.870 0.147 0.000 0.952 142 L CA -0.124 54.792 54.840 0.128 0.000 0.840 142 L CB 1.731 43.834 42.059 0.073 0.000 1.358 142 L HN 0.844 nan 8.230 nan 0.000 0.409 143 A N 3.618 126.530 122.820 0.153 0.000 2.475 143 A HA 1.002 5.818 4.320 0.826 0.000 0.301 143 A C -1.322 176.462 177.584 0.333 0.000 1.059 143 A CA -0.569 51.571 52.037 0.171 0.000 0.710 143 A CB 1.942 20.964 19.000 0.037 0.000 1.288 143 A HN 0.862 nan 8.150 nan 0.000 0.408 144 R N -0.258 120.468 120.500 0.377 0.000 2.709 144 R HA 0.682 5.517 4.340 0.826 0.000 0.270 144 R C 0.314 176.857 176.300 0.405 0.000 1.038 144 R CA -0.279 56.087 56.100 0.445 0.000 0.872 144 R CB 0.731 31.189 30.300 0.262 0.000 1.259 144 R HN 2.353 nan 8.270 nan 0.000 0.473 145 G N 0.140 109.135 108.800 0.323 0.000 2.163 145 G HA2 -0.136 4.319 3.960 0.826 0.000 0.213 145 G HA3 -0.136 4.319 3.960 0.826 0.000 0.213 145 G C -0.539 174.564 174.900 0.338 0.000 0.991 145 G CA 0.119 45.379 45.100 0.266 0.000 0.653 145 G HN 0.731 nan 8.290 nan 0.000 0.518 146 F N -1.448 118.643 119.950 0.236 0.000 2.480 146 F HA 0.889 5.910 4.527 0.825 0.000 0.329 146 F C 0.534 176.543 175.800 0.349 0.000 1.091 146 F CA -2.899 55.306 58.000 0.342 0.000 0.972 146 F CB 0.951 40.221 39.000 0.450 0.000 1.150 146 F HN -0.164 nan 8.300 nan 0.000 0.467 147 F N 1.343 121.405 119.950 0.187 0.000 2.243 147 F HA 0.387 5.409 4.527 0.825 0.000 0.287 147 F C -1.731 174.171 175.800 0.171 0.000 1.067 147 F CA -0.190 57.829 58.000 0.031 0.000 1.304 147 F CB -0.646 38.375 39.000 0.035 0.000 1.087 147 F HN 0.298 nan 8.300 nan 0.000 0.513 148 P HA 0.105 nan 4.420 nan 0.000 0.277 148 P C -0.950 176.490 177.300 0.234 0.000 1.354 148 P CA -0.052 63.100 63.100 0.087 0.000 0.891 148 P CB 0.141 31.654 31.700 -0.311 0.000 1.058 149 D N 1.510 122.128 120.400 0.363 0.000 2.789 149 D HA -0.163 4.973 4.640 0.826 0.000 0.249 149 D C 0.185 176.690 176.300 0.341 0.000 1.290 149 D CA 0.444 54.685 54.000 0.403 0.000 0.989 149 D CB -0.917 39.930 40.800 0.079 0.000 1.145 149 D HN 0.590 nan 8.370 nan 0.000 0.449 150 H N -0.148 118.946 119.070 0.041 0.000 2.567 150 H HA 0.145 5.197 4.556 0.827 0.000 0.294 150 H C 0.801 176.109 175.328 -0.034 0.000 1.050 150 H CA -0.687 55.340 56.048 -0.035 0.000 1.168 150 H CB 0.524 30.226 29.762 -0.100 0.000 1.422 150 H HN 0.167 nan 8.280 nan 0.000 0.562 151 V N -0.694 119.257 119.914 0.061 0.000 3.083 151 V HA 0.239 4.854 4.120 0.826 0.000 0.306 151 V C 0.084 176.200 176.094 0.038 0.000 1.077 151 V CA -0.587 61.702 62.300 -0.019 0.000 1.073 151 V CB 1.720 33.414 31.823 -0.216 0.000 1.081 151 V HN 0.336 nan 8.190 nan 0.000 0.474 152 E N 3.512 123.730 120.200 0.030 0.000 3.079 152 E HA 0.293 5.138 4.350 0.826 0.000 0.329 152 E C -0.704 175.916 176.600 0.034 0.000 1.166 152 E CA -0.404 56.029 56.400 0.055 0.000 0.876 152 E CB 1.177 30.940 29.700 0.106 0.000 1.479 152 E HN 0.874 nan 8.360 nan 0.000 0.384 153 L N -0.145 121.075 121.223 -0.005 0.000 2.397 153 L HA 0.672 5.508 4.340 0.826 0.000 0.271 153 L C -0.108 176.739 176.870 -0.038 0.000 1.148 153 L CA -0.060 54.753 54.840 -0.045 0.000 0.825 153 L CB 0.851 42.847 42.059 -0.104 0.000 1.117 153 L HN 0.221 nan 8.230 nan 0.000 0.456 154 S N 0.882 116.555 115.700 -0.044 0.000 2.546 154 S HA 0.603 5.569 4.470 0.826 0.000 0.274 154 S C -1.243 173.308 174.600 -0.082 0.000 1.121 154 S CA -0.858 57.315 58.200 -0.045 0.000 0.887 154 S CB 0.869 64.071 63.200 0.003 0.000 1.094 154 S HN 0.683 nan 8.310 nan 0.000 0.474 155 W N 0.564 121.837 121.300 -0.046 0.000 2.303 155 W HA 0.650 5.805 4.660 0.825 0.000 0.334 155 W C -0.961 175.513 176.519 -0.075 0.000 1.197 155 W CA 0.160 57.528 57.345 0.038 0.000 1.262 155 W CB 0.762 30.220 29.460 -0.004 0.000 1.153 155 W HN 0.673 nan 8.180 nan 0.000 0.596 156 W N 1.974 123.355 121.300 0.136 0.000 2.830 156 W HA 0.540 5.695 4.660 0.825 0.000 0.335 156 W C -1.472 175.009 176.519 -0.064 0.000 1.043 156 W CA -0.881 56.457 57.345 -0.012 0.000 1.239 156 W CB 1.118 30.513 29.460 -0.108 0.000 1.378 156 W HN -0.175 nan 8.180 nan 0.000 0.456 157 V N 4.704 124.662 119.914 0.073 0.000 2.378 157 V HA 0.264 4.880 4.120 0.826 0.000 0.288 157 V C -0.184 175.872 176.094 -0.063 0.000 1.016 157 V CA -1.103 61.140 62.300 -0.096 0.000 0.840 157 V CB 1.288 33.035 31.823 -0.126 0.000 0.994 157 V HN 0.656 nan 8.190 nan 0.000 0.431 158 N N 4.389 123.015 118.700 -0.124 0.000 2.727 158 N HA -0.197 5.039 4.740 0.826 0.000 0.251 158 N C 1.189 176.697 175.510 -0.003 0.000 1.040 158 N CA 1.603 54.616 53.050 -0.062 0.000 0.712 158 N CB -1.150 37.331 38.487 -0.010 0.000 0.912 158 N HN 1.440 nan 8.380 nan 0.000 0.545 159 G N -1.731 107.065 108.800 -0.007 0.000 2.245 159 G HA2 -0.386 4.070 3.960 0.826 0.000 0.264 159 G HA3 -0.386 4.070 3.960 0.826 0.000 0.264 159 G C 0.162 175.246 174.900 0.307 0.000 0.985 159 G CA 1.080 46.233 45.100 0.089 0.000 0.625 159 G HN 0.549 nan 8.290 nan 0.000 0.536 160 K N 0.615 121.148 120.400 0.221 0.000 2.156 160 K HA 0.486 5.302 4.320 0.826 0.000 0.250 160 K C -0.008 176.498 176.600 -0.156 0.000 0.955 160 K CA -0.693 55.664 56.287 0.117 0.000 0.855 160 K CB 1.962 34.469 32.500 0.012 0.000 1.101 160 K HN 0.321 nan 8.250 nan 0.000 0.434 161 E N 1.555 121.285 120.200 -0.784 0.000 2.349 161 E HA 0.261 5.106 4.350 0.826 0.000 0.265 161 E C -0.862 175.367 176.600 -0.619 0.000 1.064 161 E CA -0.697 54.921 56.400 -1.302 0.000 0.886 161 E CB 1.141 29.839 29.700 -1.670 0.000 1.036 161 E HN 0.359 nan 8.360 nan 0.000 0.413 162 V N 1.117 120.680 119.914 -0.584 0.000 3.102 162 V HA 0.479 5.095 4.120 0.826 0.000 0.312 162 V C -0.777 174.990 176.094 -0.545 0.000 1.135 162 V CA -0.429 61.656 62.300 -0.358 0.000 1.022 162 V CB 1.761 33.479 31.823 -0.176 0.000 1.056 162 V HN 0.915 nan 8.190 nan 0.000 0.436 163 H N 0.048 119.062 119.070 -0.094 0.000 3.580 163 H HA 0.266 5.317 4.556 0.826 0.000 0.245 163 H C 1.127 176.413 175.328 -0.070 0.000 1.015 163 H CA 0.591 56.600 56.048 -0.064 0.000 1.113 163 H CB 0.234 29.957 29.762 -0.065 0.000 1.469 163 H HN 0.787 nan 8.280 nan 0.000 0.554 164 S N 1.136 116.858 115.700 0.035 0.000 2.503 164 S HA 0.431 5.396 4.470 0.826 0.000 0.317 164 S C 1.225 175.780 174.600 -0.075 0.000 1.162 164 S CA 0.302 58.487 58.200 -0.025 0.000 1.124 164 S CB -0.139 63.038 63.200 -0.038 0.000 1.207 164 S HN 0.775 nan 8.310 nan 0.000 0.538 165 G N 1.307 110.059 108.800 -0.081 0.000 2.145 165 G HA2 -0.115 4.340 3.960 0.826 0.000 0.145 165 G HA3 -0.115 4.340 3.960 0.826 0.000 0.145 165 G C -0.303 174.491 174.900 -0.176 0.000 1.017 165 G CA -0.279 44.745 45.100 -0.125 0.000 0.682 165 G HN 0.923 nan 8.290 nan 0.000 0.504 166 V N 0.123 119.962 119.914 -0.126 0.000 2.769 166 V HA 0.886 5.501 4.120 0.826 0.000 0.312 166 V C 0.138 176.203 176.094 -0.049 0.000 1.061 166 V CA -0.148 62.069 62.300 -0.139 0.000 0.931 166 V CB 2.088 33.886 31.823 -0.042 0.000 1.010 166 V HN 0.763 nan 8.190 nan 0.000 0.433 167 S N 2.249 117.934 115.700 -0.024 0.000 2.571 167 S HA 0.514 5.480 4.470 0.826 0.000 0.238 167 S C -0.551 174.091 174.600 0.071 0.000 1.153 167 S CA -0.349 57.859 58.200 0.014 0.000 1.141 167 S CB 0.876 64.061 63.200 -0.024 0.000 1.133 167 S HN 0.813 nan 8.310 nan 0.000 0.464 168 T N 3.511 118.122 114.554 0.095 0.000 2.895 168 T HA 0.426 5.271 4.350 0.826 0.000 0.283 168 T C -0.797 173.942 174.700 0.066 0.000 1.014 168 T CA -0.670 61.497 62.100 0.112 0.000 1.037 168 T CB 1.007 69.957 68.868 0.138 0.000 1.006 168 T HN 0.503 nan 8.240 nan 0.000 0.468 169 D N 3.139 123.574 120.400 0.059 0.000 2.424 169 D HA 0.175 5.310 4.640 0.826 0.000 0.244 169 D C -1.279 175.051 176.300 0.050 0.000 1.134 169 D CA -1.610 52.412 54.000 0.037 0.000 0.881 169 D CB 1.011 41.830 40.800 0.031 0.000 1.191 169 D HN 0.212 nan 8.370 nan 0.000 0.445 170 P HA -0.107 nan 4.420 nan 0.000 0.215 170 P C 0.146 177.472 177.300 0.043 0.000 1.157 170 P CA 1.108 64.230 63.100 0.037 0.000 0.863 170 P CB 0.372 32.086 31.700 0.024 0.000 0.787 171 Q N -0.661 119.173 119.800 0.056 0.000 2.342 171 Q HA 0.619 5.454 4.340 0.826 0.000 0.267 171 Q C -1.092 174.951 176.000 0.073 0.000 1.038 171 Q CA -1.044 54.783 55.803 0.040 0.000 0.832 171 Q CB 1.259 30.011 28.738 0.022 0.000 1.323 171 Q HN 0.040 nan 8.270 nan 0.000 0.448 172 A N 3.321 126.140 122.820 -0.001 0.000 2.545 172 A HA 0.094 4.910 4.320 0.826 0.000 0.253 172 A C -1.107 176.474 177.584 -0.005 0.000 1.074 172 A CA 0.255 52.315 52.037 0.038 0.000 0.760 172 A CB -0.326 18.642 19.000 -0.054 0.000 1.005 172 A HN 0.689 nan 8.150 nan 0.000 0.506 173 Y N 3.811 124.124 120.300 0.021 0.000 2.518 173 Y HA 0.347 5.392 4.550 0.825 0.000 0.344 173 Y C 1.099 177.060 175.900 0.102 0.000 0.982 173 Y CA -0.500 57.620 58.100 0.034 0.000 1.234 173 Y CB 0.228 38.708 38.460 0.033 0.000 1.114 173 Y HN 0.983 nan 8.280 nan 0.000 0.515 174 K N 1.888 122.270 120.400 -0.030 0.000 2.746 174 K HA -0.247 4.569 4.320 0.826 0.000 0.151 174 K C -0.891 175.651 176.600 -0.096 0.000 1.225 174 K CA 1.178 57.470 56.287 0.009 0.000 0.932 174 K CB -0.061 32.328 32.500 -0.185 0.000 0.587 174 K HN 0.686 nan 8.250 nan 0.000 0.986 175 E N -0.936 119.124 120.200 -0.232 0.000 2.616 175 E HA 0.055 4.900 4.350 0.826 0.000 0.347 175 E C -0.739 175.600 176.600 -0.436 0.000 1.058 175 E CA 0.475 56.712 56.400 -0.272 0.000 0.668 175 E CB 0.197 29.745 29.700 -0.253 0.000 1.401 175 E HN 0.750 nan 8.360 nan 0.000 0.400 176 S N 2.233 117.741 115.700 -0.320 0.000 4.148 176 S HA -0.325 4.641 4.470 0.826 0.000 0.515 176 S C 1.019 175.428 174.600 -0.319 0.000 1.828 176 S CA 2.480 60.490 58.200 -0.317 0.000 4.202 176 S CB -0.528 62.423 63.200 -0.414 0.000 0.562 176 S HN 0.700 nan 8.310 nan 0.000 0.454 177 N N -1.395 117.028 118.700 -0.461 0.000 2.216 177 N HA 0.186 5.422 4.740 0.826 0.000 0.282 177 N C -0.389 174.912 175.510 -0.349 0.000 0.914 177 N CA 0.860 53.724 53.050 -0.309 0.000 0.805 177 N CB 0.266 38.694 38.487 -0.098 0.000 1.883 177 N HN 0.641 nan 8.380 nan 0.000 0.871 178 Y N 1.925 122.165 120.300 -0.100 0.000 2.301 178 Y HA 0.605 5.650 4.550 0.825 0.000 0.325 178 Y C 0.960 176.725 175.900 -0.224 0.000 1.203 178 Y CA -1.261 56.872 58.100 0.056 0.000 1.255 178 Y CB 0.604 39.197 38.460 0.222 0.000 1.232 178 Y HN 0.135 nan 8.280 nan 0.000 0.501 179 S N 1.166 116.761 115.700 -0.174 0.000 3.446 179 S HA -0.215 4.750 4.470 0.826 0.000 0.855 179 S C -1.464 172.710 174.600 -0.709 0.000 1.192 179 S CA -0.094 57.910 58.200 -0.327 0.000 0.926 179 S CB -0.890 62.346 63.200 0.059 0.000 0.618 179 S HN 0.809 nan 8.310 nan 0.000 0.281 180 Y N 2.114 121.945 120.300 -0.781 0.000 2.621 180 Y HA 0.774 5.819 4.550 0.826 0.000 0.334 180 Y C 1.107 176.565 175.900 -0.737 0.000 1.074 180 Y CA -0.644 56.967 58.100 -0.816 0.000 1.149 180 Y CB 1.682 39.611 38.460 -0.885 0.000 1.302 180 Y HN 1.043 nan 8.280 nan 0.000 0.501 181 C N 1.163 120.518 119.300 0.092 0.000 2.973 181 C HA 0.860 5.816 4.460 0.826 0.000 0.329 181 C C -1.229 174.047 174.990 0.477 0.000 1.327 181 C CA -0.944 58.300 59.018 0.376 0.000 1.632 181 C CB 1.993 29.877 27.740 0.240 0.000 2.098 181 C HN 0.645 nan 8.230 nan 0.000 0.469 182 L N 2.010 123.452 121.223 0.365 0.000 2.705 182 L HA 0.540 5.375 4.340 0.826 0.000 0.260 182 L C -0.622 176.340 176.870 0.154 0.000 0.921 182 L CA 0.158 55.148 54.840 0.251 0.000 0.948 182 L CB 1.621 43.825 42.059 0.241 0.000 1.427 182 L HN 0.881 nan 8.230 nan 0.000 0.432 183 S N 2.427 118.192 115.700 0.109 0.000 2.552 183 S HA 0.893 5.858 4.470 0.826 0.000 0.314 183 S C -0.498 174.166 174.600 0.107 0.000 1.099 183 S CA -0.283 57.965 58.200 0.080 0.000 1.070 183 S CB 1.743 64.958 63.200 0.024 0.000 0.998 183 S HN 0.848 nan 8.310 nan 0.000 0.474 184 S N 1.886 117.696 115.700 0.184 0.000 2.786 184 S HA 0.877 5.842 4.470 0.826 0.000 0.307 184 S C -1.074 173.742 174.600 0.361 0.000 1.121 184 S CA -0.985 57.396 58.200 0.302 0.000 0.975 184 S CB 1.009 64.490 63.200 0.468 0.000 1.220 184 S HN 0.998 nan 8.310 nan 0.000 0.550 185 R N 0.863 121.542 120.500 0.299 0.000 2.563 185 R HA 0.609 5.444 4.340 0.826 0.000 0.262 185 R C -2.166 173.872 176.300 -0.436 0.000 1.128 185 R CA -0.886 55.204 56.100 -0.016 0.000 0.969 185 R CB 0.496 30.768 30.300 -0.048 0.000 1.251 185 R HN 0.450 nan 8.270 nan 0.000 0.442 186 L N 1.780 122.456 121.223 -0.911 0.000 2.334 186 L HA 0.634 5.470 4.340 0.826 0.000 0.276 186 L C -0.836 175.747 176.870 -0.479 0.000 1.014 186 L CA -0.608 53.657 54.840 -0.959 0.000 0.815 186 L CB 1.853 42.968 42.059 -1.574 0.000 1.268 186 L HN 0.801 nan 8.230 nan 0.000 0.428 187 R N 3.861 124.175 120.500 -0.311 0.000 2.532 187 R HA 0.840 5.675 4.340 0.826 0.000 0.297 187 R C -1.833 174.389 176.300 -0.130 0.000 0.984 187 R CA -0.580 55.402 56.100 -0.197 0.000 0.884 187 R CB 1.661 31.861 30.300 -0.167 0.000 1.182 187 R HN 0.582 nan 8.270 nan 0.000 0.442 188 V N 0.702 120.575 119.914 -0.068 0.000 3.078 188 V HA 0.553 5.169 4.120 0.826 0.000 0.311 188 V C -0.105 176.004 176.094 0.026 0.000 1.138 188 V CA -1.228 61.062 62.300 -0.017 0.000 1.007 188 V CB 1.773 33.672 31.823 0.128 0.000 1.045 188 V HN 0.887 nan 8.190 nan 0.000 0.432 189 S N 1.397 117.125 115.700 0.046 0.000 2.549 189 S HA 0.458 5.424 4.470 0.826 0.000 0.286 189 S C 1.380 176.052 174.600 0.119 0.000 1.314 189 S CA 0.114 58.360 58.200 0.075 0.000 1.062 189 S CB 1.085 64.341 63.200 0.094 0.000 0.865 189 S HN 1.869 nan 8.310 nan 0.000 0.498 190 A N 3.794 126.622 122.820 0.012 0.000 1.863 190 A HA -0.221 4.595 4.320 0.826 0.000 0.218 190 A C 2.571 180.032 177.584 -0.205 0.000 1.233 190 A CA 2.940 54.895 52.037 -0.137 0.000 0.655 190 A CB -2.420 16.507 19.000 -0.121 0.000 0.839 190 A HN 1.542 nan 8.150 nan 0.000 0.454 191 T N -3.588 111.028 114.554 0.102 0.000 2.836 191 T HA -0.247 4.599 4.350 0.826 0.000 0.268 191 T C 1.494 176.414 174.700 0.367 0.000 1.080 191 T CA 1.908 64.243 62.100 0.391 0.000 1.128 191 T CB -0.505 68.540 68.868 0.296 0.000 0.839 191 T HN 0.417 nan 8.240 nan 0.000 0.507 192 F N 0.051 120.112 119.950 0.184 0.000 2.387 192 F HA 0.248 5.271 4.527 0.826 0.000 0.294 192 F C 2.149 178.148 175.800 0.333 0.000 1.093 192 F CA -0.256 57.886 58.000 0.236 0.000 1.420 192 F CB -0.158 38.967 39.000 0.208 0.000 1.086 192 F HN 0.250 nan 8.300 nan 0.000 0.531 193 W N 2.476 123.926 121.300 0.251 0.000 2.418 193 W HA -0.170 4.985 4.660 0.825 0.000 0.319 193 W C 1.124 177.722 176.519 0.132 0.000 1.183 193 W CA 1.922 59.339 57.345 0.120 0.000 1.327 193 W CB -1.337 28.053 29.460 -0.116 0.000 1.163 193 W HN 0.266 nan 8.180 nan 0.000 0.479 194 H N 0.589 119.728 119.070 0.115 0.000 3.792 194 H HA 0.127 5.178 4.556 0.826 0.000 0.216 194 H C -0.476 174.813 175.328 -0.065 0.000 1.525 194 H CA -0.139 55.886 56.048 -0.038 0.000 1.309 194 H CB -1.378 28.500 29.762 0.193 0.000 1.540 194 H HN -0.092 nan 8.280 nan 0.000 0.711 195 N N 1.987 120.707 118.700 0.033 0.000 2.524 195 N HA 0.125 5.361 4.740 0.826 0.000 0.261 195 N C -2.162 173.325 175.510 -0.039 0.000 0.998 195 N CA -2.221 50.818 53.050 -0.020 0.000 0.915 195 N CB 2.059 40.492 38.487 -0.091 0.000 1.187 195 N HN 0.105 nan 8.380 nan 0.000 0.507 196 P HA -0.090 nan 4.420 nan 0.000 0.221 196 P C 1.046 178.407 177.300 0.102 0.000 1.141 196 P CA 0.954 64.054 63.100 -0.001 0.000 0.794 196 P CB 0.418 32.085 31.700 -0.056 0.000 0.764 197 R N -1.602 118.943 120.500 0.076 0.000 2.161 197 R HA 0.107 4.942 4.340 0.826 0.000 0.213 197 R C 0.441 176.846 176.300 0.175 0.000 1.055 197 R CA 0.501 56.683 56.100 0.136 0.000 0.996 197 R CB -0.871 29.450 30.300 0.035 0.000 0.901 197 R HN 0.306 nan 8.270 nan 0.000 0.456 198 N N 1.774 120.498 118.700 0.039 0.000 2.520 198 N HA -0.016 5.219 4.740 0.826 0.000 0.273 198 N C -0.423 175.053 175.510 -0.056 0.000 1.155 198 N CA 0.190 53.186 53.050 -0.091 0.000 0.967 198 N CB 0.687 38.991 38.487 -0.305 0.000 1.092 198 N HN 0.072 nan 8.380 nan 0.000 0.457 199 H N 1.856 120.661 119.070 -0.443 0.000 2.466 199 H HA 0.414 5.466 4.556 0.826 0.000 0.338 199 H C -1.255 173.769 175.328 -0.506 0.000 1.091 199 H CA -0.823 54.825 56.048 -0.666 0.000 1.207 199 H CB 0.273 29.512 29.762 -0.872 0.000 1.466 199 H HN 0.305 nan 8.280 nan 0.000 0.493 200 F N 4.301 124.427 119.950 0.294 0.000 2.460 200 F HA 0.439 5.461 4.527 0.826 0.000 0.341 200 F C 0.549 176.527 175.800 0.296 0.000 1.130 200 F CA -0.638 57.541 58.000 0.299 0.000 0.962 200 F CB 1.224 40.430 39.000 0.344 0.000 1.171 200 F HN 0.316 nan 8.300 nan 0.000 0.436 201 R N 2.227 122.897 120.500 0.284 0.000 2.670 201 R HA 0.700 5.536 4.340 0.826 0.000 0.289 201 R C -1.589 174.785 176.300 0.123 0.000 0.965 201 R CA -0.576 55.613 56.100 0.147 0.000 0.899 201 R CB 1.837 32.062 30.300 -0.125 0.000 1.173 201 R HN 0.809 nan 8.270 nan 0.000 0.456 202 c N 4.536 123.100 118.600 -0.061 0.000 2.264 202 c HA 0.397 5.463 4.570 0.826 0.000 0.322 202 c C -0.380 173.576 174.090 -0.224 0.000 1.210 202 c CA -0.453 55.655 56.329 -0.369 0.000 1.539 202 c CB 0.514 42.681 42.510 -0.572 0.000 2.167 202 c HN 0.843 nan 8.230 nan 0.000 0.463 203 Q N 3.284 122.994 119.800 -0.150 0.000 2.230 203 Q HA 0.682 5.518 4.340 0.826 0.000 0.248 203 Q C -0.967 174.977 176.000 -0.093 0.000 0.915 203 Q CA -0.156 55.586 55.803 -0.102 0.000 0.900 203 Q CB 1.523 30.238 28.738 -0.037 0.000 1.229 203 Q HN 0.644 nan 8.270 nan 0.000 0.439 204 V N 3.944 123.810 119.914 -0.079 0.000 2.465 204 V HA 0.181 4.796 4.120 0.826 0.000 0.263 204 V C -0.795 175.280 176.094 -0.032 0.000 0.981 204 V CA -0.810 61.449 62.300 -0.068 0.000 0.838 204 V CB 1.027 32.795 31.823 -0.091 0.000 1.068 204 V HN 0.782 nan 8.190 nan 0.000 0.458 205 Q N 2.704 122.495 119.800 -0.014 0.000 2.315 205 Q HA 0.273 5.109 4.340 0.826 0.000 0.289 205 Q C -1.211 174.777 176.000 -0.021 0.000 1.044 205 Q CA 0.796 56.579 55.803 -0.034 0.000 0.920 205 Q CB 0.519 29.253 28.738 -0.006 0.000 1.214 205 Q HN 0.539 nan 8.270 nan 0.000 0.392 206 F N 4.502 124.291 119.950 -0.268 0.000 2.585 206 F HA 0.362 5.386 4.527 0.828 0.000 0.319 206 F C -1.365 174.272 175.800 -0.272 0.000 1.165 206 F CA -0.662 57.221 58.000 -0.195 0.000 0.949 206 F CB 1.285 40.225 39.000 -0.099 0.000 1.218 206 F HN 0.621 nan 8.300 nan 0.000 0.453 207 H N 4.812 123.760 119.070 -0.203 0.000 2.556 207 H HA 0.595 5.648 4.556 0.828 0.000 0.310 207 H C 0.209 175.432 175.328 -0.175 0.000 1.057 207 H CA -0.235 55.787 56.048 -0.043 0.000 1.264 207 H CB 1.308 31.085 29.762 0.025 0.000 1.404 207 H HN 0.872 nan 8.280 nan 0.000 0.462 208 G N 1.985 110.955 108.800 0.282 0.000 3.251 208 G HA2 0.429 4.884 3.960 0.826 0.000 0.248 208 G HA3 0.429 4.884 3.960 0.826 0.000 0.248 208 G C -0.235 174.793 174.900 0.213 0.000 1.320 208 G CA -0.898 44.403 45.100 0.335 0.000 0.982 208 G HN 0.361 nan 8.290 nan 0.000 0.575 209 L N -0.057 121.273 121.223 0.178 0.000 2.428 209 L HA 0.365 5.201 4.340 0.826 0.000 0.266 209 L C 0.626 177.555 176.870 0.099 0.000 1.269 209 L CA 0.873 55.781 54.840 0.112 0.000 0.821 209 L CB 0.182 42.291 42.059 0.084 0.000 1.095 209 L HN 0.400 nan 8.230 nan 0.000 0.559 210 S N -1.462 114.279 115.700 0.068 0.000 2.563 210 S HA 0.482 5.447 4.470 0.826 0.000 0.279 210 S C -1.112 173.509 174.600 0.036 0.000 1.155 210 S CA -1.003 57.230 58.200 0.056 0.000 0.928 210 S CB 1.713 64.949 63.200 0.060 0.000 1.107 210 S HN 0.593 nan 8.310 nan 0.000 0.462 222 P HA 0.150 nan 4.420 nan 0.000 0.274 222 P C -0.963 176.378 177.300 0.069 0.000 1.291 222 P CA -0.403 62.687 63.100 -0.017 0.000 0.815 222 P CB 0.970 32.677 31.700 0.012 0.000 0.897 223 V N 2.376 122.321 119.914 0.052 0.000 3.007 223 V HA 0.360 4.976 4.120 0.826 0.000 0.311 223 V C -0.059 176.130 176.094 0.158 0.000 1.120 223 V CA -0.584 61.792 62.300 0.126 0.000 0.980 223 V CB 2.055 33.922 31.823 0.073 0.000 1.033 223 V HN 0.478 nan 8.190 nan 0.000 0.429 224 T N 6.261 120.952 114.554 0.228 0.000 2.341 224 T HA 0.024 4.869 4.350 0.826 0.000 0.216 224 T C 0.100 174.859 174.700 0.098 0.000 1.109 224 T CA 1.648 63.871 62.100 0.205 0.000 1.555 224 T CB -1.029 67.934 68.868 0.157 0.000 1.075 224 T HN 0.990 nan 8.240 nan 0.000 0.466 225 Q N 2.343 122.196 119.800 0.087 0.000 3.232 225 Q HA 0.685 5.520 4.340 0.826 0.000 0.348 225 Q C -1.759 174.232 176.000 -0.016 0.000 0.877 225 Q CA -1.134 54.666 55.803 -0.006 0.000 0.835 225 Q CB 1.489 30.188 28.738 -0.065 0.000 1.450 225 Q HN 0.488 nan 8.270 nan 0.000 0.471 226 D N -0.165 120.204 120.400 -0.051 0.000 2.296 226 D HA 0.301 5.437 4.640 0.826 0.000 0.224 226 D C -0.796 175.457 176.300 -0.078 0.000 1.324 226 D CA -0.495 53.472 54.000 -0.056 0.000 0.940 226 D CB 0.491 41.251 40.800 -0.068 0.000 1.492 226 D HN 0.456 nan 8.370 nan 0.000 0.531 227 I N 1.098 121.620 120.570 -0.079 0.000 2.692 227 I HA 0.425 5.090 4.170 0.826 0.000 0.284 227 I C 0.688 176.756 176.117 -0.080 0.000 1.159 227 I CA 0.249 61.502 61.300 -0.078 0.000 1.423 227 I CB 0.993 38.949 38.000 -0.073 0.000 1.380 227 I HN 0.548 nan 8.210 nan 0.000 0.580 228 S N 3.938 119.595 115.700 -0.072 0.000 2.569 228 S HA 0.852 5.817 4.470 0.826 0.000 0.280 228 S C -0.951 173.627 174.600 -0.036 0.000 1.111 228 S CA -0.422 57.732 58.200 -0.076 0.000 0.887 228 S CB 1.867 65.004 63.200 -0.104 0.000 1.095 228 S HN 0.790 nan 8.310 nan 0.000 0.476 229 A N 3.610 126.418 122.820 -0.021 0.000 3.007 229 A HA 0.509 5.324 4.320 0.826 0.000 0.314 229 A C -0.030 177.598 177.584 0.073 0.000 1.153 229 A CA -0.708 51.344 52.037 0.025 0.000 0.780 229 A CB 0.189 19.207 19.000 0.029 0.000 1.258 229 A HN 0.860 nan 8.150 nan 0.000 0.460 230 E N 1.235 121.497 120.200 0.104 0.000 2.855 230 E HA 0.747 5.592 4.350 0.826 0.000 0.259 230 E C 0.216 176.920 176.600 0.174 0.000 1.390 230 E CA -0.247 56.268 56.400 0.192 0.000 1.069 230 E CB 0.689 30.566 29.700 0.295 0.000 1.172 230 E HN 1.517 nan 8.360 nan 0.000 0.668 231 A N -0.601 122.301 122.820 0.138 0.000 2.601 231 A HA 0.319 5.135 4.320 0.826 0.000 0.303 231 A C -2.121 175.483 177.584 0.034 0.000 1.004 231 A CA -0.925 51.196 52.037 0.141 0.000 0.742 231 A CB -0.184 18.948 19.000 0.220 0.000 1.250 231 A HN 0.540 nan 8.150 nan 0.000 0.406 232 W N 0.775 122.030 121.300 -0.074 0.000 2.332 232 W HA 0.542 5.698 4.660 0.827 0.000 0.351 232 W C 1.185 177.517 176.519 -0.310 0.000 1.195 232 W CA 0.575 57.840 57.345 -0.134 0.000 1.334 232 W CB 1.157 30.507 29.460 -0.183 0.000 1.206 232 W HN 1.195 nan 8.180 nan 0.000 0.637 233 G N 1.952 110.697 108.800 -0.091 0.000 2.778 233 G HA2 0.105 4.560 3.960 0.826 0.000 0.287 233 G HA3 0.105 4.560 3.960 0.826 0.000 0.287 233 G C 0.040 174.669 174.900 -0.452 0.000 0.747 233 G CA -0.700 43.983 45.100 -0.695 0.000 1.961 233 G HN 0.363 nan 8.290 nan 0.000 0.539 234 R N 2.370 122.636 120.500 -0.390 0.000 2.540 234 R HA 0.112 4.948 4.340 0.826 0.000 0.317 234 R C 1.678 177.979 176.300 0.002 0.000 1.233 234 R CA 0.252 56.307 56.100 -0.074 0.000 1.003 234 R CB 0.348 30.697 30.300 0.081 0.000 1.034 234 R HN 0.506 nan 8.270 nan 0.000 0.483 235 A N 2.667 125.477 122.820 -0.016 0.000 2.148 235 A HA -0.212 4.603 4.320 0.826 0.000 0.222 235 A C 0.548 178.204 177.584 0.119 0.000 1.161 235 A CA 0.953 53.029 52.037 0.064 0.000 0.662 235 A CB -0.330 18.661 19.000 -0.014 0.000 0.799 235 A HN 0.859 nan 8.150 nan 0.000 0.466 236 D N 0.000 120.461 120.400 0.102 0.000 6.856 236 D HA 0.000 5.135 4.640 0.826 0.000 0.175 236 D CA 0.000 54.061 54.000 0.102 0.000 0.868 236 D CB 0.000 40.897 40.800 0.162 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683