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 1fs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 R N 1.736 122.221 120.500 -0.024 0.000 2.670 2 R HA 0.811 5.151 4.340 0.000 0.000 0.289 2 R C -1.791 174.347 176.300 -0.270 0.000 0.965 2 R CA -0.922 55.137 56.100 -0.068 0.000 0.899 2 R CB 2.351 32.625 30.300 -0.044 0.000 1.173 2 R HN 0.577 nan 8.270 nan 0.000 0.456 3 L N 4.177 125.152 121.223 -0.414 0.000 2.372 3 L HA 0.431 4.771 4.340 0.000 0.000 0.273 3 L C -1.295 175.308 176.870 -0.445 0.000 0.989 3 L CA -0.456 54.022 54.840 -0.603 0.000 0.841 3 L CB 1.485 42.816 42.059 -1.213 0.000 1.225 3 L HN 0.508 nan 8.230 nan 0.000 0.414 4 I N 7.156 127.424 120.570 -0.502 0.000 2.282 4 I HA 0.342 4.512 4.170 0.000 0.000 0.290 4 I C -2.217 173.644 176.117 -0.427 0.000 1.090 4 I CA -2.220 58.727 61.300 -0.588 0.000 1.231 4 I CB 0.546 37.856 38.000 -1.150 0.000 1.434 4 I HN 0.433 nan 8.210 nan 0.000 0.487 5 P HA 0.459 nan 4.420 nan 0.000 0.288 5 P C -0.554 176.654 177.300 -0.153 0.000 1.363 5 P CA -0.179 62.810 63.100 -0.185 0.000 0.837 5 P CB 0.872 32.509 31.700 -0.104 0.000 0.981 6 L N 1.867 123.003 121.223 -0.145 0.000 2.271 6 L HA 0.520 4.860 4.340 0.000 0.000 0.265 6 L C 1.614 178.450 176.870 -0.057 0.000 1.013 6 L CA -0.556 54.229 54.840 -0.091 0.000 0.820 6 L CB 0.900 42.908 42.059 -0.085 0.000 1.352 6 L HN 0.109 nan 8.230 nan 0.000 0.443 7 T N -2.051 112.485 114.554 -0.030 0.000 2.901 7 T HA 0.018 4.368 4.350 0.000 0.000 0.252 7 T C 0.625 175.315 174.700 -0.016 0.000 1.035 7 T CA 1.012 63.100 62.100 -0.020 0.000 1.142 7 T CB -0.031 68.832 68.868 -0.008 0.000 0.869 7 T HN 0.793 nan 8.240 nan 0.000 0.442 8 T N -1.208 113.341 114.554 -0.008 0.000 2.940 8 T HA 0.777 5.127 4.350 0.000 0.000 0.288 8 T C 1.392 176.090 174.700 -0.003 0.000 1.045 8 T CA -0.342 61.757 62.100 -0.003 0.000 1.018 8 T CB 1.791 70.663 68.868 0.006 0.000 1.151 8 T HN -0.007 nan 8.240 nan 0.000 0.529 9 A N 0.105 122.925 122.820 0.000 0.000 1.969 9 A HA 0.033 4.353 4.320 0.000 0.000 0.218 9 A C 2.160 179.750 177.584 0.010 0.000 1.169 9 A CA 1.828 53.865 52.037 0.000 0.000 0.635 9 A CB -1.104 17.899 19.000 0.005 0.000 0.810 9 A HN 1.003 nan 8.150 nan 0.000 0.445 10 E N 0.211 120.421 120.200 0.016 0.000 2.077 10 E HA -0.223 4.127 4.350 0.000 0.000 0.193 10 E C 2.059 178.680 176.600 0.035 0.000 0.989 10 E CA 1.844 58.258 56.400 0.022 0.000 0.800 10 E CB -0.305 29.407 29.700 0.021 0.000 0.746 10 E HN 0.715 nan 8.360 nan 0.000 0.452 11 Q N -0.416 119.407 119.800 0.038 0.000 2.079 11 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 11 Q C 2.327 178.386 176.000 0.097 0.000 0.974 11 Q CA 1.606 57.448 55.803 0.065 0.000 0.840 11 Q CB 0.019 28.785 28.738 0.047 0.000 0.898 11 Q HN 0.217 nan 8.270 nan 0.000 0.430 12 V N 0.517 120.462 119.914 0.052 0.000 2.287 12 V HA -0.251 3.869 4.120 0.000 0.000 0.248 12 V C 2.223 178.373 176.094 0.093 0.000 1.053 12 V CA 2.062 64.394 62.300 0.053 0.000 1.027 12 V CB -1.238 30.578 31.823 -0.012 0.000 0.646 12 V HN 0.558 nan 8.190 nan 0.000 0.447 13 G N -0.355 108.472 108.800 0.046 0.000 2.418 13 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 13 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 13 G C 1.658 176.587 174.900 0.049 0.000 1.158 13 G CA 0.897 46.009 45.100 0.020 0.000 0.771 13 G HN 0.488 nan 8.290 nan 0.000 0.545 14 K N -0.936 119.507 120.400 0.071 0.000 2.057 14 K HA -0.117 4.203 4.320 0.000 0.000 0.207 14 K C 2.148 178.794 176.600 0.077 0.000 1.049 14 K CA 1.150 57.475 56.287 0.063 0.000 0.931 14 K CB -0.249 32.290 32.500 0.065 0.000 0.714 14 K HN 0.469 nan 8.250 nan 0.000 0.440 15 W N 1.327 122.622 121.300 -0.008 0.000 2.378 15 W HA -0.200 4.460 4.660 -0.000 0.000 0.313 15 W C 2.337 178.864 176.519 0.015 0.000 1.197 15 W CA 2.130 59.475 57.345 -0.000 0.000 1.304 15 W CB -0.245 29.202 29.460 -0.022 0.000 1.148 15 W HN 0.091 nan 8.180 nan 0.000 0.494 16 A N 0.538 123.579 122.820 0.368 0.000 1.883 16 A HA -0.159 4.161 4.320 0.000 0.000 0.217 16 A C 2.035 179.661 177.584 0.070 0.000 1.186 16 A CA 2.742 54.930 52.037 0.252 0.000 0.624 16 A CB -1.611 17.468 19.000 0.133 0.000 0.822 16 A HN 0.395 nan 8.150 nan 0.000 0.444 17 A N -0.512 122.317 122.820 0.015 0.000 1.883 17 A HA -0.203 4.117 4.320 0.000 0.000 0.217 17 A C 2.276 179.836 177.584 -0.039 0.000 1.186 17 A CA 1.886 53.920 52.037 -0.005 0.000 0.624 17 A CB -0.526 18.478 19.000 0.007 0.000 0.822 17 A HN 0.561 nan 8.150 nan 0.000 0.444 18 R N -1.605 118.827 120.500 -0.112 0.000 2.096 18 R HA -0.212 4.128 4.340 0.000 0.000 0.235 18 R C 2.157 178.306 176.300 -0.252 0.000 1.127 18 R CA 1.892 57.876 56.100 -0.192 0.000 0.968 18 R CB -0.424 29.709 30.300 -0.277 0.000 0.861 18 R HN 0.758 nan 8.270 nan 0.000 0.440 19 H N 0.215 119.025 119.070 -0.434 0.000 2.353 19 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 19 H C 1.879 177.103 175.328 -0.173 0.000 1.090 19 H CA 2.229 58.042 56.048 -0.391 0.000 1.327 19 H CB -0.084 29.417 29.762 -0.434 0.000 1.383 19 H HN 0.172 nan 8.280 nan 0.000 0.508 20 I N -0.755 119.778 120.570 -0.062 0.000 2.179 20 I HA -0.269 3.901 4.170 0.000 0.000 0.242 20 I C 2.331 178.322 176.117 -0.209 0.000 1.088 20 I CA 1.094 62.353 61.300 -0.068 0.000 1.357 20 I CB -0.300 37.735 38.000 0.059 0.000 1.051 20 I HN 0.158 nan 8.210 nan 0.000 0.409 21 V N 1.243 121.065 119.914 -0.153 0.000 2.282 21 V HA -0.351 3.769 4.120 0.000 0.000 0.249 21 V C 2.040 177.981 176.094 -0.255 0.000 1.057 21 V CA 2.468 64.653 62.300 -0.191 0.000 1.032 21 V CB -0.951 30.804 31.823 -0.114 0.000 0.645 21 V HN 0.489 nan 8.190 nan 0.000 0.447 22 N N -0.579 117.968 118.700 -0.255 0.000 2.120 22 N HA -0.166 4.574 4.740 0.000 0.000 0.188 22 N C 2.029 177.374 175.510 -0.274 0.000 1.024 22 N CA 0.887 53.789 53.050 -0.246 0.000 0.852 22 N CB -0.132 38.203 38.487 -0.252 0.000 1.003 22 N HN 0.306 nan 8.380 nan 0.000 0.424 23 R N 1.109 121.391 120.500 -0.364 0.000 2.096 23 R HA -0.038 4.302 4.340 0.000 0.000 0.235 23 R C 2.112 178.138 176.300 -0.458 0.000 1.127 23 R CA 0.793 56.702 56.100 -0.318 0.000 0.968 23 R CB -0.812 29.337 30.300 -0.253 0.000 0.861 23 R HN 0.385 nan 8.270 nan 0.000 0.440 24 I N 1.259 121.394 120.570 -0.725 0.000 2.163 24 I HA -0.261 3.909 4.170 0.000 0.000 0.240 24 I C 1.658 177.592 176.117 -0.305 0.000 1.081 24 I CA 1.140 61.960 61.300 -0.801 0.000 1.353 24 I CB -0.358 37.201 38.000 -0.735 0.000 1.054 24 I HN 0.100 nan 8.210 nan 0.000 0.407 25 N N 1.194 119.750 118.700 -0.241 0.000 2.223 25 N HA -0.133 4.607 4.740 0.000 0.000 0.185 25 N C 1.747 177.215 175.510 -0.070 0.000 1.016 25 N CA 1.527 54.497 53.050 -0.133 0.000 0.863 25 N CB -0.366 38.043 38.487 -0.131 0.000 0.983 25 N HN 0.366 nan 8.380 nan 0.000 0.429 26 A N -0.267 122.513 122.820 -0.067 0.000 1.970 26 A HA 0.003 4.323 4.320 0.000 0.000 0.216 26 A C 2.003 179.611 177.584 0.040 0.000 1.170 26 A CA 0.419 52.444 52.037 -0.020 0.000 0.645 26 A CB -0.644 18.342 19.000 -0.024 0.000 0.816 26 A HN 0.289 nan 8.150 nan 0.000 0.447 27 F N -0.038 119.858 119.950 -0.090 0.000 2.234 27 F HA 0.087 4.614 4.527 -0.000 0.000 0.296 27 F C 0.414 176.192 175.800 -0.037 0.000 1.089 27 F CA 1.213 59.193 58.000 -0.035 0.000 1.343 27 F CB 0.015 39.042 39.000 0.046 0.000 1.040 27 F HN 0.128 nan 8.300 nan 0.000 0.498 28 K N 1.150 121.661 120.400 0.185 0.000 4.361 28 K HA -0.146 4.174 4.320 0.000 0.000 0.294 28 K C -2.575 174.135 176.600 0.183 0.000 0.970 28 K CA 0.173 56.517 56.287 0.094 0.000 0.913 28 K CB -1.747 30.742 32.500 -0.017 0.000 1.583 28 K HN 0.232 nan 8.250 nan 0.000 0.438 29 P HA 0.019 nan 4.420 nan 0.000 0.271 29 P C 0.057 177.461 177.300 0.173 0.000 1.218 29 P CA 0.067 63.431 63.100 0.440 0.000 0.780 29 P CB 1.236 33.175 31.700 0.398 0.000 0.901 30 T N -2.422 112.151 114.554 0.032 0.000 2.742 30 T HA 0.603 4.953 4.350 0.000 0.000 0.282 30 T C 1.212 175.582 174.700 -0.550 0.000 1.025 30 T CA -0.189 61.714 62.100 -0.328 0.000 1.020 30 T CB 0.836 69.604 68.868 -0.166 0.000 1.317 30 T HN 0.226 nan 8.240 nan 0.000 0.538 31 A N 0.076 122.475 122.820 -0.701 0.000 1.969 31 A HA 0.030 4.350 4.320 0.000 0.000 0.218 31 A C 1.780 179.343 177.584 -0.035 0.000 1.169 31 A CA 1.506 53.369 52.037 -0.291 0.000 0.635 31 A CB -0.885 18.047 19.000 -0.114 0.000 0.810 31 A HN 0.837 nan 8.150 nan 0.000 0.445 32 D N -1.613 118.765 120.400 -0.037 0.000 2.346 32 D HA 0.064 4.704 4.640 0.000 0.000 0.206 32 D C 0.786 177.141 176.300 0.091 0.000 1.001 32 D CA 0.459 54.478 54.000 0.033 0.000 0.871 32 D CB 0.185 40.991 40.800 0.010 0.000 0.943 32 D HN 0.262 nan 8.370 nan 0.000 0.518 33 R N 1.205 121.767 120.500 0.103 0.000 2.629 33 R HA 0.216 4.556 4.340 0.000 0.000 0.275 33 R C -2.797 173.717 176.300 0.357 0.000 1.719 33 R CA -1.401 54.832 56.100 0.223 0.000 1.472 33 R CB 2.058 32.438 30.300 0.134 0.000 1.237 33 R HN -0.030 nan 8.270 nan 0.000 0.589 34 P HA 0.100 nan 4.420 nan 0.000 0.278 34 P C -0.882 176.489 177.300 0.117 0.000 1.258 34 P CA -0.423 62.835 63.100 0.263 0.000 0.811 34 P CB 0.802 32.620 31.700 0.196 0.000 1.063 35 F N 1.869 121.692 119.950 -0.212 0.000 2.411 35 F HA 0.294 4.821 4.527 -0.000 0.000 0.355 35 F C -0.540 175.190 175.800 -0.115 0.000 1.117 35 F CA -0.457 57.203 58.000 -0.568 0.000 1.139 35 F CB 0.616 39.267 39.000 -0.582 0.000 1.120 35 F HN -0.040 nan 8.300 nan 0.000 0.493 36 V N 8.043 127.766 119.914 -0.317 0.000 2.432 36 V HA 0.278 4.398 4.120 0.000 0.000 0.275 36 V C -0.089 175.765 176.094 -0.400 0.000 1.043 36 V CA -0.705 61.408 62.300 -0.312 0.000 0.925 36 V CB 1.218 32.830 31.823 -0.351 0.000 0.985 36 V HN 0.670 nan 8.190 nan 0.000 0.466 37 L N 4.143 125.293 121.223 -0.121 0.000 2.333 37 L HA 0.742 5.082 4.340 0.000 0.000 0.280 37 L C 0.580 177.363 176.870 -0.145 0.000 1.004 37 L CA -0.344 54.484 54.840 -0.021 0.000 0.820 37 L CB 1.690 43.893 42.059 0.239 0.000 1.247 37 L HN 0.796 nan 8.230 nan 0.000 0.416 38 G N 5.182 113.754 108.800 -0.381 0.000 2.356 38 G HA2 0.630 4.590 3.960 0.000 0.000 0.298 38 G HA3 0.630 4.590 3.960 0.000 0.000 0.298 38 G C -0.994 173.772 174.900 -0.223 0.000 1.145 38 G CA -0.386 44.154 45.100 -0.933 0.000 0.850 38 G HN 0.471 nan 8.290 nan 0.000 0.487 39 L N 3.175 124.405 121.223 0.011 0.000 2.409 39 L HA 0.580 4.920 4.340 0.000 0.000 0.262 39 L C -2.359 174.639 176.870 0.213 0.000 0.992 39 L CA -2.037 52.910 54.840 0.177 0.000 0.817 39 L CB 3.385 45.557 42.059 0.189 0.000 1.350 39 L HN 0.383 nan 8.230 nan 0.000 0.411 40 P HA 0.526 nan 4.420 nan 0.000 0.288 40 P C -1.334 175.915 177.300 -0.085 0.000 1.300 40 P CA -0.515 62.566 63.100 -0.031 0.000 0.910 40 P CB 2.197 33.849 31.700 -0.081 0.000 1.256 41 T N -3.618 110.683 114.554 -0.422 0.000 2.883 41 T HA 0.848 5.198 4.350 0.000 0.000 0.284 41 T C 0.187 174.382 174.700 -0.843 0.000 1.041 41 T CA -0.332 61.244 62.100 -0.873 0.000 1.007 41 T CB 1.011 69.113 68.868 -1.275 0.000 1.220 41 T HN 0.857 nan 8.240 nan 0.000 0.552 42 G N -0.862 107.231 108.800 -1.178 0.000 2.434 42 G HA2 0.318 4.278 3.960 0.000 0.000 0.671 42 G HA3 0.318 4.278 3.960 0.000 0.000 0.671 42 G C 0.612 175.507 174.900 -0.010 0.000 1.280 42 G CA -0.031 44.796 45.100 -0.455 0.000 0.975 42 G HN 1.407 nan 8.290 nan 0.000 0.510 43 G N -1.220 107.641 108.800 0.102 0.000 2.422 43 G HA2 0.125 4.085 3.960 0.000 0.000 0.218 43 G HA3 0.125 4.085 3.960 0.000 0.000 0.218 43 G C 1.826 176.790 174.900 0.106 0.000 1.140 43 G CA 2.531 47.742 45.100 0.185 0.000 0.775 43 G HN 1.211 nan 8.290 nan 0.000 0.545 44 T N 2.142 116.714 114.554 0.029 0.000 2.652 44 T HA -0.090 4.260 4.350 0.000 0.000 0.267 44 T C 0.168 174.845 174.700 -0.038 0.000 1.039 44 T CA 1.595 63.684 62.100 -0.017 0.000 1.153 44 T CB -0.918 67.910 68.868 -0.067 0.000 0.863 44 T HN 0.330 nan 8.240 nan 0.000 0.428 45 P HA 0.056 nan 4.420 nan 0.000 0.242 45 P C 1.367 178.595 177.300 -0.120 0.000 1.197 45 P CA 0.533 63.517 63.100 -0.193 0.000 0.765 45 P CB -0.198 31.351 31.700 -0.253 0.000 0.936 46 M N 0.840 120.500 119.600 0.100 0.000 2.110 46 M HA -0.142 4.338 4.480 0.000 0.000 0.257 46 M C 2.174 178.505 176.300 0.052 0.000 1.071 46 M CA 2.759 58.147 55.300 0.146 0.000 1.096 46 M CB -2.435 30.253 32.600 0.147 0.000 1.300 46 M HN 0.131 nan 8.290 nan 0.000 0.411 47 T N -3.209 111.351 114.554 0.010 0.000 2.915 47 T HA -0.080 4.270 4.350 0.000 0.000 0.269 47 T C 1.711 176.390 174.700 -0.034 0.000 1.071 47 T CA 1.801 63.901 62.100 -0.001 0.000 1.132 47 T CB -0.821 68.049 68.868 0.003 0.000 0.878 47 T HN 0.332 nan 8.240 nan 0.000 0.479 48 T N 0.908 115.390 114.554 -0.119 0.000 2.770 48 T HA 0.012 4.362 4.350 0.000 0.000 0.263 48 T C 1.495 176.077 174.700 -0.196 0.000 1.039 48 T CA 1.049 63.037 62.100 -0.186 0.000 1.142 48 T CB -0.499 68.173 68.868 -0.327 0.000 0.868 48 T HN 0.387 nan 8.240 nan 0.000 0.435 49 Y N 1.677 121.899 120.300 -0.131 0.000 2.224 49 Y HA 0.003 4.553 4.550 0.000 0.000 0.289 49 Y C 2.447 178.310 175.900 -0.062 0.000 1.146 49 Y CA 0.398 58.375 58.100 -0.205 0.000 1.182 49 Y CB -0.402 37.930 38.460 -0.214 0.000 0.983 49 Y HN 0.139 nan 8.280 nan 0.000 0.524 50 K N 0.076 120.534 120.400 0.098 0.000 2.057 50 K HA -0.140 4.180 4.320 0.000 0.000 0.206 50 K C 2.241 178.876 176.600 0.059 0.000 1.050 50 K CA 1.176 57.495 56.287 0.053 0.000 0.935 50 K CB -0.206 32.309 32.500 0.024 0.000 0.715 50 K HN 0.219 nan 8.250 nan 0.000 0.439 51 A N 1.289 124.137 122.820 0.048 0.000 1.897 51 A HA -0.062 4.258 4.320 0.000 0.000 0.215 51 A C 2.109 179.754 177.584 0.101 0.000 1.181 51 A CA 0.905 52.974 52.037 0.054 0.000 0.620 51 A CB -0.528 18.490 19.000 0.029 0.000 0.821 51 A HN 0.317 nan 8.150 nan 0.000 0.443 52 L N -0.401 120.897 121.223 0.125 0.000 2.042 52 L HA -0.189 4.151 4.340 0.000 0.000 0.210 52 L C 2.557 179.649 176.870 0.370 0.000 1.076 52 L CA 1.261 56.251 54.840 0.250 0.000 0.749 52 L CB -0.409 41.771 42.059 0.203 0.000 0.893 52 L HN 0.269 nan 8.230 nan 0.000 0.432 53 V N -0.349 119.754 119.914 0.315 0.000 2.343 53 V HA -0.283 3.837 4.120 0.000 0.000 0.247 53 V C 2.314 178.546 176.094 0.231 0.000 1.051 53 V CA 1.782 64.265 62.300 0.305 0.000 1.036 53 V CB -0.438 31.491 31.823 0.176 0.000 0.654 53 V HN 0.460 nan 8.190 nan 0.000 0.451 54 E N -0.233 120.054 120.200 0.144 0.000 2.038 54 E HA -0.246 4.104 4.350 0.000 0.000 0.195 54 E C 2.271 178.930 176.600 0.099 0.000 1.000 54 E CA 1.728 58.182 56.400 0.090 0.000 0.803 54 E CB -0.256 29.478 29.700 0.057 0.000 0.750 54 E HN 0.524 nan 8.360 nan 0.000 0.448 55 M N -0.011 119.665 119.600 0.127 0.000 2.149 55 M HA -0.204 4.276 4.480 0.000 0.000 0.261 55 M C 2.450 178.835 176.300 0.142 0.000 1.064 55 M CA 1.423 56.788 55.300 0.108 0.000 1.102 55 M CB -0.597 32.065 32.600 0.104 0.000 1.369 55 M HN 0.298 nan 8.290 nan 0.000 0.408 56 H N 1.056 120.216 119.070 0.150 0.000 2.326 56 H HA -0.113 4.443 4.556 0.000 0.000 0.301 56 H C 1.677 177.061 175.328 0.093 0.000 1.081 56 H CA 1.254 57.397 56.048 0.159 0.000 1.334 56 H CB 0.254 30.213 29.762 0.328 0.000 1.385 56 H HN 0.159 nan 8.280 nan 0.000 0.504 57 K N 0.667 121.014 120.400 -0.089 0.000 2.147 57 K HA -0.025 4.295 4.320 0.000 0.000 0.205 57 K C 2.023 178.558 176.600 -0.107 0.000 1.049 57 K CA 0.866 57.057 56.287 -0.160 0.000 0.936 57 K CB -0.373 32.105 32.500 -0.037 0.000 0.722 57 K HN 0.345 nan 8.250 nan 0.000 0.446 58 A N 0.524 123.317 122.820 -0.046 0.000 2.235 58 A HA 0.219 4.539 4.320 0.000 0.000 0.208 58 A C 1.293 178.850 177.584 -0.045 0.000 1.172 58 A CA 0.908 52.925 52.037 -0.033 0.000 0.786 58 A CB -0.481 18.515 19.000 -0.007 0.000 0.804 58 A HN 0.380 nan 8.150 nan 0.000 0.479 59 G N -0.774 107.981 108.800 -0.075 0.000 2.176 59 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 59 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 59 G C 0.507 175.387 174.900 -0.033 0.000 1.024 59 G CA 0.602 45.661 45.100 -0.067 0.000 0.755 59 G HN 0.645 nan 8.290 nan 0.000 0.507 60 Q N -1.211 118.580 119.800 -0.014 0.000 2.408 60 Q HA 0.393 4.733 4.340 0.000 0.000 0.205 60 Q C 0.824 176.792 176.000 -0.053 0.000 0.919 60 Q CA 1.178 56.965 55.803 -0.027 0.000 0.932 60 Q CB 0.989 29.715 28.738 -0.019 0.000 1.058 60 Q HN 1.015 nan 8.270 nan 0.000 0.517 61 V N -3.005 116.890 119.914 -0.033 0.000 3.120 61 V HA 0.645 4.765 4.120 0.000 0.000 0.303 61 V C -1.008 175.009 176.094 -0.128 0.000 1.238 61 V CA -1.119 61.072 62.300 -0.181 0.000 1.008 61 V CB 1.953 33.543 31.823 -0.389 0.000 1.064 61 V HN -0.061 nan 8.190 nan 0.000 0.434 62 S N 0.871 116.371 115.700 -0.333 0.000 2.538 62 S HA 0.801 5.271 4.470 0.000 0.000 0.288 62 S C -0.858 173.436 174.600 -0.510 0.000 1.108 62 S CA -0.450 57.615 58.200 -0.225 0.000 0.971 62 S CB 1.480 64.635 63.200 -0.076 0.000 1.041 62 S HN 0.637 nan 8.310 nan 0.000 0.483 63 F N 2.882 122.753 119.950 -0.133 0.000 2.647 63 F HA 0.450 4.977 4.527 -0.000 0.000 0.300 63 F C 1.803 177.528 175.800 -0.126 0.000 1.106 63 F CA -0.464 57.474 58.000 -0.103 0.000 1.313 63 F CB 0.250 39.166 39.000 -0.140 0.000 1.007 63 F HN 0.575 nan 8.300 nan 0.000 0.536 64 K N 0.045 120.397 120.400 -0.081 0.000 2.160 64 K HA -0.164 4.156 4.320 0.000 0.000 0.206 64 K C 0.346 176.716 176.600 -0.384 0.000 1.047 64 K CA 1.604 57.737 56.287 -0.258 0.000 0.930 64 K CB -0.141 32.132 32.500 -0.379 0.000 0.720 64 K HN 0.431 nan 8.250 nan 0.000 0.450 65 H N -1.208 117.896 119.070 0.057 0.000 2.562 65 H HA 0.243 4.799 4.556 0.000 0.000 0.249 65 H C -1.454 173.933 175.328 0.100 0.000 1.195 65 H CA -0.781 55.314 56.048 0.078 0.000 0.938 65 H CB 1.039 30.856 29.762 0.091 0.000 1.891 65 H HN -0.149 nan 8.280 nan 0.000 0.595 66 V N 1.817 121.840 119.914 0.181 0.000 2.459 66 V HA 0.261 4.381 4.120 0.000 0.000 0.295 66 V C -0.139 176.011 176.094 0.092 0.000 1.029 66 V CA -0.819 61.608 62.300 0.213 0.000 0.874 66 V CB 2.155 34.200 31.823 0.370 0.000 0.985 66 V HN 0.056 nan 8.190 nan 0.000 0.438 67 V N 4.340 124.240 119.914 -0.022 0.000 2.435 67 V HA 0.611 4.731 4.120 0.000 0.000 0.290 67 V C 0.308 176.283 176.094 -0.198 0.000 1.030 67 V CA -0.357 61.806 62.300 -0.227 0.000 0.881 67 V CB 2.106 33.589 31.823 -0.567 0.000 0.983 67 V HN 1.036 nan 8.190 nan 0.000 0.445 68 T N 1.516 115.927 114.554 -0.239 0.000 2.885 68 T HA 0.797 5.147 4.350 0.000 0.000 0.285 68 T C -1.031 173.467 174.700 -0.337 0.000 1.019 68 T CA -0.531 61.495 62.100 -0.123 0.000 1.010 68 T CB 1.549 70.487 68.868 0.116 0.000 1.022 68 T HN 0.203 nan 8.240 nan 0.000 0.466 69 F N 1.287 121.174 119.950 -0.104 0.000 2.539 69 F HA 0.494 5.021 4.527 0.000 0.000 0.318 69 F C 0.149 175.986 175.800 0.062 0.000 1.135 69 F CA -0.903 57.066 58.000 -0.052 0.000 0.915 69 F CB 2.209 41.053 39.000 -0.260 0.000 1.176 69 F HN 0.567 nan 8.300 nan 0.000 0.440 70 N N 2.612 121.574 118.700 0.437 0.000 2.487 70 N HA 0.390 5.130 4.740 0.000 0.000 0.292 70 N C 0.898 176.659 175.510 0.418 0.000 1.108 70 N CA -0.458 52.800 53.050 0.347 0.000 0.956 70 N CB 1.356 40.008 38.487 0.275 0.000 1.176 70 N HN 0.676 nan 8.380 nan 0.000 0.484 71 M N 0.390 120.196 119.600 0.343 0.000 2.159 71 M HA -0.143 4.337 4.480 0.000 0.000 0.263 71 M C -0.467 175.939 176.300 0.177 0.000 1.063 71 M CA 1.692 57.169 55.300 0.295 0.000 1.110 71 M CB -0.201 32.472 32.600 0.121 0.000 1.374 71 M HN 0.679 nan 8.290 nan 0.000 0.411 72 D N -2.687 117.784 120.400 0.118 0.000 2.692 72 D HA 0.565 5.205 4.640 0.000 0.000 0.303 72 D C -1.101 175.431 176.300 0.387 0.000 1.278 72 D CA -0.814 53.316 54.000 0.218 0.000 0.852 72 D CB 0.951 41.984 40.800 0.387 0.000 1.375 72 D HN -0.135 nan 8.370 nan 0.000 0.453 73 E N -1.671 118.758 120.200 0.382 0.000 2.388 73 E HA 0.386 4.736 4.350 0.000 0.000 0.280 73 E C -2.011 174.550 176.600 -0.064 0.000 1.019 73 E CA -0.652 55.883 56.400 0.225 0.000 0.806 73 E CB 0.863 30.647 29.700 0.141 0.000 1.246 73 E HN 0.387 nan 8.360 nan 0.000 0.443 74 Y N 1.032 121.216 120.300 -0.192 0.000 2.359 74 Y HA 0.330 4.880 4.550 0.000 0.000 0.330 74 Y C 0.334 176.161 175.900 -0.122 0.000 1.143 74 Y CA -0.305 57.672 58.100 -0.204 0.000 1.318 74 Y CB 0.943 39.253 38.460 -0.249 0.000 1.234 74 Y HN 0.245 nan 8.280 nan 0.000 0.522 75 V N 2.700 122.655 119.914 0.069 0.000 2.583 75 V HA 0.377 4.497 4.120 0.000 0.000 0.287 75 V C 0.910 176.981 176.094 -0.039 0.000 1.051 75 V CA 0.264 62.563 62.300 -0.001 0.000 1.010 75 V CB 0.707 32.514 31.823 -0.026 0.000 0.988 75 V HN 1.049 nan 8.190 nan 0.000 0.478 76 G N 4.091 112.862 108.800 -0.049 0.000 2.155 76 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 76 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 76 G C -0.064 174.810 174.900 -0.044 0.000 0.983 76 G CA 0.273 45.335 45.100 -0.063 0.000 0.676 76 G HN 0.572 nan 8.290 nan 0.000 0.528 77 L N 0.893 122.105 121.223 -0.018 0.000 2.296 77 L HA 0.523 4.863 4.340 0.000 0.000 0.286 77 L C -1.983 174.906 176.870 0.032 0.000 1.023 77 L CA -1.799 53.037 54.840 -0.007 0.000 0.812 77 L CB 1.447 43.490 42.059 -0.026 0.000 1.223 77 L HN -0.139 nan 8.230 nan 0.000 0.421 78 P HA 0.111 nan 4.420 nan 0.000 0.267 78 P C 0.423 177.759 177.300 0.060 0.000 1.205 78 P CA -0.121 63.007 63.100 0.047 0.000 0.765 78 P CB 0.672 32.408 31.700 0.060 0.000 0.828 79 K N 2.163 122.542 120.400 -0.035 0.000 2.077 79 K HA -0.251 4.069 4.320 0.000 0.000 0.213 79 K C 1.395 178.014 176.600 0.031 0.000 1.051 79 K CA 1.769 57.978 56.287 -0.131 0.000 0.929 79 K CB -0.058 32.138 32.500 -0.506 0.000 0.715 79 K HN 0.574 nan 8.250 nan 0.000 0.451 80 E N 0.213 120.435 120.200 0.036 0.000 2.511 80 E HA -0.087 4.263 4.350 0.000 0.000 0.196 80 E C -0.089 176.605 176.600 0.156 0.000 1.066 80 E CA -0.124 56.361 56.400 0.141 0.000 0.871 80 E CB -0.051 29.694 29.700 0.074 0.000 0.863 80 E HN 0.294 nan 8.360 nan 0.000 0.520 81 H N 0.763 119.875 119.070 0.071 0.000 2.928 81 H HA 0.006 4.562 4.556 0.000 0.000 0.338 81 H C -1.491 173.878 175.328 0.068 0.000 1.047 81 H CA -1.274 54.799 56.048 0.043 0.000 1.435 81 H CB 1.129 30.908 29.762 0.029 0.000 1.428 81 H HN -0.067 nan 8.280 nan 0.000 0.590 82 P HA -0.143 nan 4.420 nan 0.000 0.231 82 P C 0.104 177.566 177.300 0.271 0.000 1.158 82 P CA 1.024 64.221 63.100 0.161 0.000 0.763 82 P CB 0.421 32.131 31.700 0.016 0.000 0.805 83 E N -0.356 120.105 120.200 0.436 0.000 2.548 83 E HA 0.085 4.435 4.350 0.000 0.000 0.206 83 E C 0.737 177.437 176.600 0.166 0.000 1.005 83 E CA 0.049 56.537 56.400 0.147 0.000 0.951 83 E CB 0.317 29.828 29.700 -0.315 0.000 1.035 83 E HN 0.293 nan 8.360 nan 0.000 0.470 84 S N -0.393 115.445 115.700 0.230 0.000 2.617 84 S HA 0.179 4.649 4.470 0.000 0.000 0.269 84 S C 0.902 175.663 174.600 0.267 0.000 1.292 84 S CA -0.486 57.841 58.200 0.212 0.000 1.010 84 S CB 0.630 63.986 63.200 0.260 0.000 0.944 84 S HN -0.022 nan 8.310 nan 0.000 0.536 85 Y N 0.230 120.677 120.300 0.246 0.000 2.352 85 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 85 Y C 2.144 178.210 175.900 0.276 0.000 1.136 85 Y CA 0.553 58.752 58.100 0.165 0.000 1.227 85 Y CB -1.315 37.166 38.460 0.036 0.000 0.991 85 Y HN 0.938 nan 8.280 nan 0.000 0.545 86 Y N 0.030 120.533 120.300 0.338 0.000 2.181 86 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 86 Y C 2.429 178.568 175.900 0.397 0.000 1.146 86 Y CA 1.941 60.253 58.100 0.353 0.000 1.164 86 Y CB -0.433 38.202 38.460 0.292 0.000 0.982 86 Y HN -0.049 nan 8.280 nan 0.000 0.515 87 S N 0.444 116.395 115.700 0.418 0.000 2.368 87 S HA -0.162 4.308 4.470 0.000 0.000 0.224 87 S C 1.695 176.392 174.600 0.161 0.000 1.029 87 S CA 1.232 59.582 58.200 0.249 0.000 0.988 87 S CB -0.806 62.584 63.200 0.317 0.000 0.838 87 S HN 0.628 nan 8.310 nan 0.000 0.462 88 F N 2.360 122.366 119.950 0.092 0.000 2.102 88 F HA -0.123 4.404 4.527 0.000 0.000 0.298 88 F C 2.078 177.793 175.800 -0.142 0.000 1.105 88 F CA 1.371 59.382 58.000 0.020 0.000 1.239 88 F CB -0.324 38.722 39.000 0.077 0.000 0.991 88 F HN 0.080 nan 8.300 nan 0.000 0.474 89 M N -0.091 119.554 119.600 0.075 0.000 2.117 89 M HA -0.203 4.277 4.480 0.000 0.000 0.262 89 M C 2.357 178.200 176.300 -0.762 0.000 1.065 89 M CA 1.646 56.684 55.300 -0.436 0.000 1.114 89 M CB -1.672 30.708 32.600 -0.367 0.000 1.361 89 M HN 0.286 nan 8.290 nan 0.000 0.408 90 H N -0.720 118.163 119.070 -0.312 0.000 2.307 90 H HA -0.053 4.503 4.556 0.000 0.000 0.303 90 H C 2.218 177.383 175.328 -0.271 0.000 1.073 90 H CA 1.738 57.655 56.048 -0.218 0.000 1.338 90 H CB -0.312 29.301 29.762 -0.248 0.000 1.389 90 H HN 0.359 nan 8.280 nan 0.000 0.503 91 R N 0.960 121.394 120.500 -0.110 0.000 2.105 91 R HA -0.110 4.230 4.340 0.000 0.000 0.239 91 R C 1.401 177.669 176.300 -0.055 0.000 1.135 91 R CA 1.720 57.769 56.100 -0.086 0.000 0.967 91 R CB 0.029 30.281 30.300 -0.080 0.000 0.861 91 R HN 0.248 nan 8.270 nan 0.000 0.442 92 N N -1.365 117.146 118.700 -0.315 0.000 2.392 92 N HA -0.023 4.717 4.740 0.000 0.000 0.177 92 N C 0.524 175.939 175.510 -0.158 0.000 1.066 92 N CA 0.719 53.569 53.050 -0.333 0.000 0.895 92 N CB 0.438 38.452 38.487 -0.787 0.000 0.988 92 N HN 0.213 nan 8.380 nan 0.000 0.457 93 F N -0.494 119.156 119.950 -0.500 0.000 1.868 93 F HA 0.225 4.752 4.527 0.000 0.000 0.245 93 F C 1.010 176.598 175.800 -0.354 0.000 1.114 93 F CA -0.311 57.382 58.000 -0.511 0.000 1.261 93 F CB -0.580 37.782 39.000 -1.063 0.000 1.620 93 F HN -0.316 nan 8.300 nan 0.000 0.567 94 F N 1.898 121.509 119.950 -0.566 0.000 2.202 94 F HA -0.135 4.392 4.527 -0.000 0.000 0.301 94 F C 2.059 177.595 175.800 -0.440 0.000 1.082 94 F CA 1.488 59.120 58.000 -0.613 0.000 1.313 94 F CB -1.341 37.337 39.000 -0.536 0.000 1.024 94 F HN 0.048 nan 8.300 nan 0.000 0.495 95 D N -1.396 118.816 120.400 -0.313 0.000 2.310 95 D HA -0.109 4.531 4.640 0.000 0.000 0.212 95 D C 1.663 177.563 176.300 -0.666 0.000 0.965 95 D CA 1.080 54.777 54.000 -0.505 0.000 0.879 95 D CB -0.319 40.073 40.800 -0.679 0.000 0.921 95 D HN 0.443 nan 8.370 nan 0.000 0.510 96 H N -1.194 117.820 119.070 -0.094 0.000 2.893 96 H HA 0.235 4.791 4.556 -0.000 0.000 0.270 96 H C 0.739 176.072 175.328 0.008 0.000 1.095 96 H CA -0.035 55.997 56.048 -0.025 0.000 1.186 96 H CB 0.601 30.367 29.762 0.006 0.000 1.562 96 H HN -0.004 nan 8.280 nan 0.000 0.536 97 V N -0.676 119.149 119.914 -0.149 0.000 3.126 97 V HA 0.300 4.420 4.120 0.000 0.000 0.314 97 V C 0.416 176.385 176.094 -0.208 0.000 1.138 97 V CA -0.985 61.120 62.300 -0.326 0.000 1.034 97 V CB 2.418 33.764 31.823 -0.796 0.000 1.075 97 V HN 0.034 nan 8.190 nan 0.000 0.442 98 D N 0.490 120.771 120.400 -0.199 0.000 2.434 98 D HA 0.163 4.803 4.640 0.000 0.000 0.232 98 D C 0.426 176.683 176.300 -0.072 0.000 1.166 98 D CA -0.141 53.831 54.000 -0.047 0.000 0.830 98 D CB -0.203 40.635 40.800 0.063 0.000 0.960 98 D HN 0.671 nan 8.370 nan 0.000 0.497 99 I N 1.732 122.227 120.570 -0.125 0.000 2.496 99 I HA 0.141 4.311 4.170 0.000 0.000 0.285 99 I C -2.030 173.995 176.117 -0.153 0.000 1.080 99 I CA -1.857 59.370 61.300 -0.122 0.000 1.404 99 I CB 0.906 38.794 38.000 -0.187 0.000 1.403 99 I HN -0.131 nan 8.210 nan 0.000 0.539 100 P HA 0.111 nan 4.420 nan 0.000 0.275 100 P C 0.004 177.223 177.300 -0.136 0.000 1.228 100 P CA -0.335 62.704 63.100 -0.101 0.000 0.786 100 P CB 1.237 32.900 31.700 -0.060 0.000 0.927 101 A N 2.841 125.596 122.820 -0.108 0.000 1.972 101 A HA -0.205 4.115 4.320 0.000 0.000 0.219 101 A C 1.831 179.358 177.584 -0.094 0.000 1.169 101 A CA 1.674 53.644 52.037 -0.110 0.000 0.635 101 A CB -1.056 17.912 19.000 -0.054 0.000 0.810 101 A HN 0.739 nan 8.150 nan 0.000 0.446 102 E N -0.677 119.489 120.200 -0.057 0.000 2.418 102 E HA -0.112 4.238 4.350 0.000 0.000 0.197 102 E C 0.732 177.308 176.600 -0.040 0.000 1.026 102 E CA 0.966 57.351 56.400 -0.025 0.000 0.862 102 E CB -0.307 29.401 29.700 0.012 0.000 0.799 102 E HN 0.461 nan 8.360 nan 0.000 0.518 103 N N 0.518 119.163 118.700 -0.092 0.000 2.336 103 N HA 0.191 4.931 4.740 0.000 0.000 0.189 103 N C -0.277 175.074 175.510 -0.265 0.000 1.113 103 N CA 0.279 53.248 53.050 -0.134 0.000 0.858 103 N CB 0.431 38.861 38.487 -0.094 0.000 0.970 103 N HN 0.220 nan 8.380 nan 0.000 0.471 104 I N 1.082 121.475 120.570 -0.294 0.000 2.321 104 I HA 0.178 4.348 4.170 0.000 0.000 0.291 104 I C -0.349 175.617 176.117 -0.253 0.000 0.998 104 I CA -0.430 60.642 61.300 -0.380 0.000 1.227 104 I CB 0.781 38.415 38.000 -0.610 0.000 1.368 104 I HN -0.109 nan 8.210 nan 0.000 0.466 105 N N 8.214 126.737 118.700 -0.294 0.000 2.407 105 N HA 0.630 5.370 4.740 0.000 0.000 0.277 105 N C -1.120 174.516 175.510 0.210 0.000 0.995 105 N CA -0.464 52.492 53.050 -0.157 0.000 0.903 105 N CB 2.698 40.717 38.487 -0.780 0.000 1.218 105 N HN 0.381 nan 8.380 nan 0.000 0.487 106 L N 1.930 123.359 121.223 0.344 0.000 2.422 106 L HA 0.484 4.824 4.340 0.000 0.000 0.264 106 L C -0.356 176.626 176.870 0.187 0.000 0.984 106 L CA -0.726 54.307 54.840 0.322 0.000 0.819 106 L CB 2.593 44.844 42.059 0.320 0.000 1.330 106 L HN 0.263 nan 8.230 nan 0.000 0.410 107 L N 2.203 123.375 121.223 -0.085 0.000 2.439 107 L HA 0.172 4.512 4.340 0.000 0.000 0.269 107 L C 0.324 177.183 176.870 -0.018 0.000 1.179 107 L CA -0.008 54.691 54.840 -0.235 0.000 0.828 107 L CB 0.365 42.202 42.059 -0.370 0.000 1.106 107 L HN 0.511 nan 8.230 nan 0.000 0.467 108 N N 1.570 120.265 118.700 -0.007 0.000 2.602 108 N HA 0.130 4.870 4.740 0.000 0.000 0.238 108 N C 0.898 176.408 175.510 0.001 0.000 1.084 108 N CA -0.068 52.991 53.050 0.014 0.000 0.952 108 N CB 1.319 39.820 38.487 0.024 0.000 1.244 108 N HN 0.683 nan 8.380 nan 0.000 0.512 109 G N 2.158 110.962 108.800 0.008 0.000 2.586 109 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 109 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 109 G C 0.912 175.804 174.900 -0.012 0.000 1.128 109 G CA 0.289 45.391 45.100 0.003 0.000 0.774 109 G HN 0.558 nan 8.290 nan 0.000 0.543 110 N N 0.282 118.974 118.700 -0.013 0.000 2.187 110 N HA 0.216 4.956 4.740 0.000 0.000 0.212 110 N C 0.811 176.310 175.510 -0.018 0.000 1.152 110 N CA 0.048 53.085 53.050 -0.022 0.000 0.872 110 N CB 0.902 39.374 38.487 -0.025 0.000 1.025 110 N HN 0.251 nan 8.380 nan 0.000 0.514 111 A N 2.442 125.256 122.820 -0.009 0.000 2.511 111 A HA 0.167 4.487 4.320 0.000 0.000 0.242 111 A C -0.716 176.863 177.584 -0.009 0.000 1.069 111 A CA -0.660 51.376 52.037 -0.002 0.000 0.763 111 A CB 0.382 19.388 19.000 0.011 0.000 1.001 111 A HN 0.034 nan 8.150 nan 0.000 0.498 112 P HA -0.079 nan 4.420 nan 0.000 0.216 112 P C 0.073 177.368 177.300 -0.009 0.000 1.153 112 P CA 1.201 64.294 63.100 -0.012 0.000 0.844 112 P CB 0.061 31.757 31.700 -0.008 0.000 0.787 113 D N -0.159 120.242 120.400 0.001 0.000 2.473 113 D HA 0.123 4.763 4.640 0.000 0.000 0.226 113 D C 1.380 177.688 176.300 0.013 0.000 1.089 113 D CA -0.558 53.446 54.000 0.006 0.000 0.883 113 D CB 0.229 41.036 40.800 0.012 0.000 1.029 113 D HN -0.240 nan 8.370 nan 0.000 0.517 114 I N 2.360 122.935 120.570 0.008 0.000 2.127 114 I HA -0.229 3.941 4.170 0.000 0.000 0.241 114 I C 1.313 177.447 176.117 0.028 0.000 1.075 114 I CA 1.086 62.395 61.300 0.014 0.000 1.334 114 I CB -0.512 37.495 38.000 0.011 0.000 1.040 114 I HN 0.378 nan 8.210 nan 0.000 0.405 115 D N 1.115 121.532 120.400 0.029 0.000 2.123 115 D HA -0.137 4.503 4.640 0.000 0.000 0.196 115 D C 2.266 178.593 176.300 0.045 0.000 0.992 115 D CA 1.632 55.654 54.000 0.037 0.000 0.833 115 D CB -0.108 40.710 40.800 0.031 0.000 0.954 115 D HN 0.337 nan 8.370 nan 0.000 0.455 116 A N 0.584 123.428 122.820 0.040 0.000 1.902 116 A HA -0.201 4.119 4.320 0.000 0.000 0.217 116 A C 2.125 179.749 177.584 0.066 0.000 1.181 116 A CA 1.896 53.962 52.037 0.048 0.000 0.623 116 A CB -0.606 18.417 19.000 0.038 0.000 0.818 116 A HN 0.175 nan 8.150 nan 0.000 0.443 117 E N 0.047 120.283 120.200 0.061 0.000 2.049 117 E HA -0.203 4.147 4.350 0.000 0.000 0.198 117 E C 1.903 178.570 176.600 0.112 0.000 1.007 117 E CA 2.089 58.535 56.400 0.077 0.000 0.809 117 E CB -0.945 28.782 29.700 0.045 0.000 0.749 117 E HN 0.555 nan 8.360 nan 0.000 0.450 118 C N 0.364 119.718 119.300 0.089 0.000 2.432 118 C HA -0.016 4.444 4.460 0.000 0.000 0.277 118 C C 2.745 177.828 174.990 0.157 0.000 1.249 118 C CA 0.992 60.080 59.018 0.117 0.000 1.725 118 C CB -1.058 26.730 27.740 0.080 0.000 2.028 118 C HN 0.494 nan 8.230 nan 0.000 0.477 119 R N 0.656 121.223 120.500 0.111 0.000 2.096 119 R HA -0.215 4.125 4.340 0.000 0.000 0.240 119 R C 2.256 178.625 176.300 0.115 0.000 1.139 119 R CA 1.862 58.020 56.100 0.096 0.000 0.952 119 R CB -0.309 30.032 30.300 0.068 0.000 0.854 119 R HN 0.644 nan 8.270 nan 0.000 0.436 120 Q N -1.275 118.605 119.800 0.133 0.000 2.167 120 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 120 Q C 1.776 177.900 176.000 0.207 0.000 0.970 120 Q CA 1.470 57.359 55.803 0.143 0.000 0.855 120 Q CB -0.173 28.646 28.738 0.136 0.000 0.911 120 Q HN 0.389 nan 8.270 nan 0.000 0.438 121 Y N 1.807 122.175 120.300 0.115 0.000 2.145 121 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 121 Y C 2.140 178.100 175.900 0.100 0.000 1.145 121 Y CA 1.409 59.607 58.100 0.163 0.000 1.148 121 Y CB 0.165 38.724 38.460 0.164 0.000 0.981 121 Y HN 0.047 nan 8.280 nan 0.000 0.507 122 E N 0.067 120.359 120.200 0.153 0.000 2.110 122 E HA -0.210 4.140 4.350 0.000 0.000 0.193 122 E C 2.057 178.642 176.600 -0.025 0.000 0.988 122 E CA 1.466 57.882 56.400 0.027 0.000 0.804 122 E CB -0.118 29.621 29.700 0.066 0.000 0.745 122 E HN 0.576 nan 8.360 nan 0.000 0.458 123 E N 0.614 120.830 120.200 0.027 0.000 2.072 123 E HA -0.098 4.252 4.350 0.000 0.000 0.191 123 E C 2.015 178.620 176.600 0.010 0.000 0.985 123 E CA 0.716 57.126 56.400 0.016 0.000 0.801 123 E CB 0.060 29.783 29.700 0.038 0.000 0.750 123 E HN -0.052 nan 8.360 nan 0.000 0.452 124 K N 0.497 120.929 120.400 0.054 0.000 2.063 124 K HA -0.157 4.163 4.320 0.000 0.000 0.208 124 K C 2.028 178.724 176.600 0.160 0.000 1.048 124 K CA 1.108 57.483 56.287 0.146 0.000 0.928 124 K CB -0.307 32.373 32.500 0.299 0.000 0.713 124 K HN 0.215 nan 8.250 nan 0.000 0.442 125 I N 0.261 120.721 120.570 -0.183 0.000 2.142 125 I HA -0.303 3.867 4.170 0.000 0.000 0.240 125 I C 2.465 178.501 176.117 -0.135 0.000 1.078 125 I CA 1.311 62.327 61.300 -0.474 0.000 1.343 125 I CB -0.290 37.256 38.000 -0.757 0.000 1.046 125 I HN 0.131 nan 8.210 nan 0.000 0.405 126 R N 0.757 121.195 120.500 -0.103 0.000 2.120 126 R HA -0.149 4.191 4.340 0.000 0.000 0.234 126 R C 2.573 178.859 176.300 -0.024 0.000 1.123 126 R CA 1.664 57.733 56.100 -0.052 0.000 0.975 126 R CB -0.394 29.882 30.300 -0.040 0.000 0.866 126 R HN 0.506 nan 8.270 nan 0.000 0.446 127 S N -0.229 115.450 115.700 -0.035 0.000 2.399 127 S HA -0.182 4.288 4.470 0.000 0.000 0.231 127 S C 1.684 176.206 174.600 -0.131 0.000 1.022 127 S CA 0.970 59.111 58.200 -0.100 0.000 0.983 127 S CB -0.343 62.758 63.200 -0.164 0.000 0.803 127 S HN 0.344 nan 8.310 nan 0.000 0.480 128 Y N 2.029 122.339 120.300 0.016 0.000 2.475 128 Y HA 0.342 4.892 4.550 -0.000 0.000 0.289 128 Y C 2.330 178.226 175.900 -0.006 0.000 1.121 128 Y CA 0.282 58.401 58.100 0.032 0.000 1.257 128 Y CB -0.171 38.329 38.460 0.067 0.000 1.026 128 Y HN 0.542 nan 8.280 nan 0.000 0.555 129 G N 0.252 109.105 108.800 0.088 0.000 4.024 129 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 129 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 129 G C -0.034 174.840 174.900 -0.043 0.000 1.608 129 G CA -0.010 45.106 45.100 0.026 0.000 1.221 129 G HN 0.401 nan 8.290 nan 0.000 0.623 130 K N -0.300 120.030 120.400 -0.117 0.000 2.568 130 K HA 0.760 5.080 4.320 0.000 0.000 0.273 130 K C -0.815 175.505 176.600 -0.467 0.000 0.951 130 K CA -1.061 55.089 56.287 -0.228 0.000 0.854 130 K CB 1.563 33.965 32.500 -0.163 0.000 1.424 130 K HN 0.372 nan 8.250 nan 0.000 0.427 131 I N 3.633 123.967 120.570 -0.392 0.000 2.371 131 I HA 0.109 4.279 4.170 0.000 0.000 0.290 131 I C 0.936 176.763 176.117 -0.483 0.000 1.028 131 I CA -0.764 60.261 61.300 -0.458 0.000 1.345 131 I CB 0.714 38.530 38.000 -0.307 0.000 1.407 131 I HN 0.694 nan 8.210 nan 0.000 0.501 132 H N 5.580 124.405 119.070 -0.408 0.000 2.436 132 H HA 0.158 4.714 4.556 -0.000 0.000 0.294 132 H C -0.100 175.122 175.328 -0.177 0.000 1.048 132 H CA 0.708 56.515 56.048 -0.401 0.000 1.353 132 H CB 0.549 29.739 29.762 -0.953 0.000 1.414 132 H HN 0.285 nan 8.280 nan 0.000 0.536 133 L N 0.274 121.450 121.223 -0.079 0.000 2.580 133 L HA 0.287 4.627 4.340 0.000 0.000 0.266 133 L C -1.964 174.972 176.870 0.110 0.000 0.955 133 L CA -0.773 54.150 54.840 0.138 0.000 0.886 133 L CB 1.446 43.707 42.059 0.336 0.000 1.263 133 L HN -0.202 nan 8.230 nan 0.000 0.406 134 F N 5.963 125.934 119.950 0.036 0.000 2.388 134 F HA 0.615 5.142 4.527 -0.000 0.000 0.358 134 F C -0.011 175.794 175.800 0.007 0.000 1.122 134 F CA -0.646 57.362 58.000 0.015 0.000 1.056 134 F CB 1.493 40.480 39.000 -0.022 0.000 1.155 134 F HN 0.623 nan 8.300 nan 0.000 0.461 135 M N 5.126 124.967 119.600 0.401 0.000 2.318 135 M HA 0.734 5.214 4.480 0.000 0.000 0.347 135 M C -0.314 176.090 176.300 0.174 0.000 1.175 135 M CA 0.070 55.488 55.300 0.196 0.000 1.075 135 M CB 1.267 33.918 32.600 0.085 0.000 1.614 135 M HN 0.698 nan 8.290 nan 0.000 0.456 136 G N 1.705 110.511 108.800 0.009 0.000 2.606 136 G HA2 0.684 4.644 3.960 0.000 0.000 0.300 136 G HA3 0.684 4.644 3.960 0.000 0.000 0.300 136 G C -1.430 173.394 174.900 -0.126 0.000 1.360 136 G CA -0.423 44.630 45.100 -0.078 0.000 0.783 136 G HN 0.975 nan 8.290 nan 0.000 0.484 137 G N -2.117 106.580 108.800 -0.172 0.000 3.175 137 G HA2 0.804 4.764 3.960 0.000 0.000 0.255 137 G HA3 0.804 4.764 3.960 0.000 0.000 0.255 137 G C -1.414 173.360 174.900 -0.209 0.000 1.352 137 G CA -0.258 44.737 45.100 -0.175 0.000 1.037 137 G HN 1.619 nan 8.290 nan 0.000 0.556 138 V N -0.936 118.849 119.914 -0.214 0.000 3.012 138 V HA 0.771 4.891 4.120 0.000 0.000 0.307 138 V C 0.510 176.414 176.094 -0.316 0.000 1.166 138 V CA 0.140 62.285 62.300 -0.258 0.000 0.974 138 V CB 1.714 33.443 31.823 -0.155 0.000 1.040 138 V HN 1.301 nan 8.190 nan 0.000 0.428 139 G N 2.818 111.286 108.800 -0.553 0.000 2.634 139 G HA2 0.197 4.157 3.960 0.000 0.000 0.255 139 G HA3 0.197 4.157 3.960 0.000 0.000 0.255 139 G C 0.503 175.303 174.900 -0.167 0.000 1.205 139 G CA -0.209 44.578 45.100 -0.522 0.000 0.884 139 G HN 0.815 nan 8.290 nan 0.000 0.549 140 N N 0.209 118.879 118.700 -0.050 0.000 2.443 140 N HA -0.078 4.662 4.740 0.000 0.000 0.184 140 N C 1.171 176.705 175.510 0.040 0.000 1.037 140 N CA 1.332 54.399 53.050 0.030 0.000 0.896 140 N CB 0.157 38.668 38.487 0.041 0.000 0.959 140 N HN 0.671 nan 8.380 nan 0.000 0.442 141 D N -1.917 118.420 120.400 -0.105 0.000 2.424 141 D HA 0.234 4.874 4.640 0.000 0.000 0.220 141 D C 1.105 177.054 176.300 -0.585 0.000 1.150 141 D CA -0.025 53.666 54.000 -0.516 0.000 0.831 141 D CB -0.343 40.199 40.800 -0.431 0.000 0.981 141 D HN 0.118 nan 8.370 nan 0.000 0.500 142 G N 1.143 109.898 108.800 -0.076 0.000 2.184 142 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 142 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 142 G C 0.361 175.236 174.900 -0.042 0.000 0.975 142 G CA 0.440 45.596 45.100 0.094 0.000 0.642 142 G HN 0.853 nan 8.290 nan 0.000 0.536 143 H N -0.180 118.810 119.070 -0.132 0.000 2.679 143 H HA 0.584 5.140 4.556 -0.000 0.000 0.369 143 H C -0.195 175.062 175.328 -0.120 0.000 1.178 143 H CA -0.061 55.910 56.048 -0.129 0.000 1.419 143 H CB 1.083 30.757 29.762 -0.147 0.000 1.458 143 H HN 0.205 nan 8.280 nan 0.000 0.605 144 I N 2.029 122.597 120.570 -0.003 0.000 2.441 144 I HA 0.373 4.543 4.170 0.000 0.000 0.295 144 I C 0.850 176.950 176.117 -0.028 0.000 0.994 144 I CA 0.288 61.521 61.300 -0.112 0.000 1.144 144 I CB 1.485 39.409 38.000 -0.126 0.000 1.314 144 I HN 1.087 nan 8.210 nan 0.000 0.445 145 A N 4.995 127.713 122.820 -0.170 0.000 5.578 145 A HA -0.320 4.000 4.320 0.000 0.000 0.312 145 A C 0.475 177.942 177.584 -0.195 0.000 1.861 145 A CA 1.631 53.525 52.037 -0.239 0.000 0.719 145 A CB -1.222 17.695 19.000 -0.140 0.000 1.323 145 A HN 0.638 nan 8.150 nan 0.000 0.387 146 F N 2.159 122.131 119.950 0.037 0.000 2.660 146 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 146 F C 1.183 176.943 175.800 -0.066 0.000 1.103 146 F CA 0.046 58.041 58.000 -0.008 0.000 1.340 146 F CB -0.177 38.813 39.000 -0.016 0.000 1.048 146 F HN 0.302 nan 8.300 nan 0.000 0.551 147 N N 1.630 120.389 118.700 0.098 0.000 2.518 147 N HA 0.029 4.769 4.740 0.000 0.000 0.266 147 N C 0.096 175.564 175.510 -0.070 0.000 1.196 147 N CA 0.149 53.215 53.050 0.026 0.000 0.947 147 N CB 0.949 39.452 38.487 0.026 0.000 1.098 147 N HN 0.320 nan 8.380 nan 0.000 0.450 148 E N 1.427 121.565 120.200 -0.103 0.000 2.314 148 E HA 0.292 4.642 4.350 0.000 0.000 0.262 148 E C -2.213 174.303 176.600 -0.140 0.000 1.093 148 E CA -1.876 54.421 56.400 -0.173 0.000 0.908 148 E CB 0.661 30.271 29.700 -0.150 0.000 1.091 148 E HN 0.275 nan 8.360 nan 0.000 0.425 149 P HA 0.015 nan 4.420 nan 0.000 0.269 149 P C -0.896 176.271 177.300 -0.222 0.000 1.215 149 P CA 0.770 63.752 63.100 -0.197 0.000 0.780 149 P CB 0.654 32.194 31.700 -0.268 0.000 0.898 150 A N 0.726 123.378 122.820 -0.281 0.000 3.028 150 A HA -0.172 4.148 4.320 0.000 0.000 0.248 150 A C 0.753 178.251 177.584 -0.143 0.000 1.316 150 A CA 0.716 52.504 52.037 -0.414 0.000 1.003 150 A CB -2.606 16.100 19.000 -0.489 0.000 1.148 150 A HN 0.436 nan 8.150 nan 0.000 0.828 151 S N 0.371 116.026 115.700 -0.075 0.000 2.585 151 S HA 0.446 4.916 4.470 0.000 0.000 0.273 151 S C 0.753 175.369 174.600 0.028 0.000 1.339 151 S CA 0.515 58.703 58.200 -0.021 0.000 1.028 151 S CB 1.179 64.370 63.200 -0.015 0.000 0.906 151 S HN 1.533 nan 8.310 nan 0.000 0.528 152 S N 1.703 117.424 115.700 0.035 0.000 2.549 152 S HA 0.085 4.555 4.470 0.000 0.000 0.283 152 S C 0.898 175.525 174.600 0.044 0.000 1.320 152 S CA -0.709 57.523 58.200 0.052 0.000 1.058 152 S CB 0.046 63.269 63.200 0.039 0.000 0.882 152 S HN 0.498 nan 8.310 nan 0.000 0.498 153 L N 4.133 125.388 121.223 0.053 0.000 2.633 153 L HA 0.202 4.542 4.340 0.000 0.000 0.235 153 L C 1.883 178.774 176.870 0.034 0.000 1.163 153 L CA 1.299 56.166 54.840 0.044 0.000 0.859 153 L CB -1.301 40.789 42.059 0.051 0.000 0.973 153 L HN 0.872 nan 8.230 nan 0.000 0.451 154 A N -2.141 120.698 122.820 0.032 0.000 2.538 154 A HA 0.303 4.623 4.320 0.000 0.000 0.269 154 A C 1.037 178.638 177.584 0.027 0.000 1.231 154 A CA -0.054 52.000 52.037 0.028 0.000 0.948 154 A CB -0.188 18.828 19.000 0.026 0.000 1.110 154 A HN 0.299 nan 8.150 nan 0.000 0.529 155 S N 0.462 116.178 115.700 0.026 0.000 2.589 155 S HA 0.563 5.033 4.470 0.000 0.000 0.265 155 S C 0.233 174.852 174.600 0.033 0.000 1.342 155 S CA -0.302 57.914 58.200 0.027 0.000 1.005 155 S CB 1.011 64.225 63.200 0.023 0.000 0.909 155 S HN 0.449 nan 8.310 nan 0.000 0.555 156 R N -0.337 120.188 120.500 0.041 0.000 2.930 156 R HA 0.469 4.809 4.340 0.000 0.000 0.257 156 R C -0.447 175.897 176.300 0.074 0.000 1.107 156 R CA -0.837 55.297 56.100 0.057 0.000 0.999 156 R CB 0.520 30.853 30.300 0.054 0.000 1.209 156 R HN 0.717 nan 8.270 nan 0.000 0.486 157 T N 3.225 117.843 114.554 0.108 0.000 2.905 157 T HA 0.085 4.435 4.350 0.000 0.000 0.299 157 T C 0.501 175.253 174.700 0.088 0.000 1.024 157 T CA 0.603 62.779 62.100 0.126 0.000 1.151 157 T CB -0.016 68.972 68.868 0.200 0.000 0.987 157 T HN 0.514 nan 8.240 nan 0.000 0.535 158 R N 2.052 122.594 120.500 0.071 0.000 2.752 158 R HA 0.547 4.887 4.340 0.000 0.000 0.277 158 R C -1.414 174.911 176.300 0.042 0.000 1.024 158 R CA -1.075 55.057 56.100 0.052 0.000 0.866 158 R CB 1.087 31.413 30.300 0.043 0.000 1.278 158 R HN 0.543 nan 8.270 nan 0.000 0.473 159 I N 1.124 121.716 120.570 0.037 0.000 2.532 159 I HA 0.380 4.550 4.170 0.000 0.000 0.292 159 I C -0.881 175.237 176.117 0.002 0.000 1.014 159 I CA -0.650 60.671 61.300 0.035 0.000 1.340 159 I CB 0.906 38.955 38.000 0.081 0.000 1.422 159 I HN 0.523 nan 8.210 nan 0.000 0.528 160 K N 4.523 124.890 120.400 -0.055 0.000 2.435 160 K HA 0.390 4.710 4.320 0.000 0.000 0.251 160 K C -1.076 175.349 176.600 -0.291 0.000 0.954 160 K CA -0.730 55.474 56.287 -0.137 0.000 0.820 160 K CB 1.939 34.384 32.500 -0.092 0.000 1.292 160 K HN 0.496 nan 8.250 nan 0.000 0.436 161 T N 2.607 116.919 114.554 -0.404 0.000 2.728 161 T HA 0.307 4.657 4.350 0.000 0.000 0.296 161 T C 0.692 175.193 174.700 -0.332 0.000 0.940 161 T CA -0.594 61.136 62.100 -0.616 0.000 1.013 161 T CB 0.106 68.597 68.868 -0.629 0.000 0.912 161 T HN 0.212 nan 8.240 nan 0.000 0.484 162 L N 3.902 124.960 121.223 -0.276 0.000 2.514 162 L HA 0.147 4.487 4.340 0.000 0.000 0.280 162 L C 1.535 178.351 176.870 -0.090 0.000 1.223 162 L CA -0.192 54.562 54.840 -0.144 0.000 0.864 162 L CB -0.066 41.937 42.059 -0.094 0.000 1.118 162 L HN 0.701 nan 8.230 nan 0.000 0.494 163 T N -2.383 112.157 114.554 -0.023 0.000 2.909 163 T HA 0.097 4.447 4.350 0.000 0.000 0.289 163 T C 1.097 175.833 174.700 0.060 0.000 1.005 163 T CA -0.424 61.675 62.100 -0.002 0.000 1.084 163 T CB 0.958 69.817 68.868 -0.015 0.000 0.975 163 T HN 0.670 nan 8.240 nan 0.000 0.509 164 H N 1.644 120.699 119.070 -0.026 0.000 2.325 164 H HA -0.211 4.345 4.556 -0.000 0.000 0.293 164 H C 1.325 176.661 175.328 0.014 0.000 1.106 164 H CA 2.590 58.632 56.048 -0.010 0.000 1.247 164 H CB -0.030 29.722 29.762 -0.016 0.000 1.359 164 H HN 0.842 nan 8.280 nan 0.000 0.488 165 D N -1.066 119.457 120.400 0.204 0.000 2.123 165 D HA -0.143 4.497 4.640 0.000 0.000 0.196 165 D C 2.135 178.523 176.300 0.147 0.000 0.992 165 D CA 1.873 55.958 54.000 0.140 0.000 0.833 165 D CB -0.484 40.360 40.800 0.074 0.000 0.954 165 D HN 0.396 nan 8.370 nan 0.000 0.455 166 T N 0.831 115.472 114.554 0.144 0.000 2.746 166 T HA -0.108 4.242 4.350 0.000 0.000 0.267 166 T C 1.852 176.670 174.700 0.197 0.000 1.039 166 T CA 0.761 62.977 62.100 0.194 0.000 1.142 166 T CB 0.008 69.021 68.868 0.242 0.000 0.866 166 T HN 0.059 nan 8.240 nan 0.000 0.444 167 R N 0.855 121.430 120.500 0.126 0.000 2.113 167 R HA -0.065 4.275 4.340 0.000 0.000 0.231 167 R C 2.599 178.962 176.300 0.105 0.000 1.129 167 R CA 1.109 57.248 56.100 0.064 0.000 0.915 167 R CB -1.503 28.758 30.300 -0.065 0.000 0.837 167 R HN 0.322 nan 8.270 nan 0.000 0.430 168 V N 1.716 121.701 119.914 0.119 0.000 2.250 168 V HA -0.305 3.815 4.120 0.000 0.000 0.250 168 V C 2.628 178.808 176.094 0.144 0.000 1.060 168 V CA 2.232 64.610 62.300 0.130 0.000 1.030 168 V CB -1.163 30.756 31.823 0.160 0.000 0.643 168 V HN 0.451 nan 8.190 nan 0.000 0.445 169 A N 0.155 123.075 122.820 0.166 0.000 1.978 169 A HA -0.229 4.091 4.320 0.000 0.000 0.220 169 A C 1.937 179.697 177.584 0.292 0.000 1.170 169 A CA 2.226 54.377 52.037 0.190 0.000 0.636 169 A CB -0.527 18.586 19.000 0.188 0.000 0.810 169 A HN 0.645 nan 8.150 nan 0.000 0.448 170 N N -0.609 118.303 118.700 0.354 0.000 2.282 170 N HA -0.035 4.705 4.740 0.000 0.000 0.185 170 N C 1.724 177.545 175.510 0.518 0.000 1.099 170 N CA 1.025 54.432 53.050 0.594 0.000 0.878 170 N CB -0.052 38.775 38.487 0.566 0.000 0.993 170 N HN 0.609 nan 8.380 nan 0.000 0.481 171 S N 2.047 117.912 115.700 0.275 0.000 2.402 171 S HA -0.249 4.221 4.470 0.000 0.000 0.233 171 S C 1.908 176.624 174.600 0.194 0.000 1.030 171 S CA 0.847 59.171 58.200 0.208 0.000 1.003 171 S CB -0.348 62.916 63.200 0.107 0.000 0.813 171 S HN 0.478 nan 8.310 nan 0.000 0.477 172 R N 0.435 120.976 120.500 0.069 0.000 2.105 172 R HA -0.063 4.277 4.340 0.000 0.000 0.239 172 R C 1.711 177.908 176.300 -0.172 0.000 1.135 172 R CA 1.734 57.753 56.100 -0.136 0.000 0.967 172 R CB -1.058 29.032 30.300 -0.350 0.000 0.861 172 R HN 0.522 nan 8.270 nan 0.000 0.442 173 F N 0.297 120.360 119.950 0.188 0.000 2.259 173 F HA 0.097 4.624 4.527 0.000 0.000 0.298 173 F C 1.029 176.843 175.800 0.023 0.000 1.088 173 F CA 0.379 58.458 58.000 0.130 0.000 1.358 173 F CB -0.149 38.961 39.000 0.183 0.000 1.040 173 F HN -0.135 nan 8.300 nan 0.000 0.505 174 F N 1.087 121.173 119.950 0.227 0.000 2.954 174 F HA 0.163 4.690 4.527 -0.000 0.000 0.300 174 F C 0.249 176.099 175.800 0.084 0.000 1.206 174 F CA -0.927 57.152 58.000 0.132 0.000 1.345 174 F CB -1.283 37.745 39.000 0.047 0.000 1.206 174 F HN -0.141 nan 8.300 nan 0.000 0.537 175 D N 1.639 122.123 120.400 0.139 0.000 3.060 175 D HA -0.320 4.320 4.640 0.000 0.000 0.209 175 D C 0.508 176.853 176.300 0.074 0.000 1.232 175 D CA 1.069 55.113 54.000 0.074 0.000 0.841 175 D CB -0.784 40.048 40.800 0.054 0.000 0.863 175 D HN 0.662 nan 8.370 nan 0.000 0.389 176 N N -0.358 118.375 118.700 0.054 0.000 2.717 176 N HA -0.280 4.460 4.740 0.000 0.000 0.248 176 N C -0.524 175.026 175.510 0.066 0.000 1.099 176 N CA 1.280 54.357 53.050 0.045 0.000 0.843 176 N CB -0.542 37.958 38.487 0.021 0.000 1.155 176 N HN 0.533 nan 8.380 nan 0.000 0.580 177 D N -0.197 120.263 120.400 0.100 0.000 2.359 177 D HA 0.327 4.967 4.640 0.000 0.000 0.230 177 D C 0.860 177.199 176.300 0.064 0.000 1.118 177 D CA -0.417 53.632 54.000 0.081 0.000 0.844 177 D CB 1.044 41.901 40.800 0.095 0.000 1.059 177 D HN -0.019 nan 8.370 nan 0.000 0.493 178 V N 3.837 123.763 119.914 0.020 0.000 3.217 178 V HA -0.080 4.040 4.120 0.000 0.000 0.264 178 V C 1.810 177.848 176.094 -0.093 0.000 1.135 178 V CA 0.660 62.942 62.300 -0.030 0.000 1.142 178 V CB -0.491 31.314 31.823 -0.030 0.000 0.754 178 V HN 0.542 nan 8.190 nan 0.000 0.484 179 N N 0.330 118.994 118.700 -0.061 0.000 2.300 179 N HA -0.105 4.635 4.740 0.000 0.000 0.179 179 N C 1.902 177.347 175.510 -0.107 0.000 1.016 179 N CA 0.974 53.979 53.050 -0.076 0.000 0.876 179 N CB -0.051 38.416 38.487 -0.033 0.000 0.979 179 N HN 0.577 nan 8.380 nan 0.000 0.432 180 Q N 0.695 120.447 119.800 -0.080 0.000 2.016 180 Q HA 0.020 4.360 4.340 0.000 0.000 0.200 180 Q C 0.199 175.856 176.000 -0.572 0.000 0.978 180 Q CA 0.398 56.147 55.803 -0.090 0.000 0.833 180 Q CB 0.038 28.925 28.738 0.248 0.000 0.895 180 Q HN 0.049 nan 8.270 nan 0.000 0.427 181 V N 3.895 123.313 119.914 -0.828 0.000 2.780 181 V HA -0.120 4.000 4.120 0.000 0.000 0.301 181 V C -2.050 173.531 176.094 -0.854 0.000 1.168 181 V CA -0.345 61.199 62.300 -1.260 0.000 1.305 181 V CB -0.512 30.984 31.823 -0.546 0.000 0.858 181 V HN 0.216 nan 8.190 nan 0.000 0.502 182 P HA 0.148 nan 4.420 nan 0.000 0.270 182 P C 0.283 177.439 177.300 -0.240 0.000 1.223 182 P CA -0.311 62.483 63.100 -0.510 0.000 0.785 182 P CB 0.707 32.091 31.700 -0.526 0.000 0.923 183 K N 0.364 120.724 120.400 -0.067 0.000 2.137 183 K HA 0.090 4.410 4.320 0.000 0.000 0.202 183 K C 0.178 176.950 176.600 0.286 0.000 1.052 183 K CA 1.155 57.517 56.287 0.125 0.000 0.961 183 K CB -0.056 32.613 32.500 0.282 0.000 0.741 183 K HN 0.509 nan 8.250 nan 0.000 0.452 184 Y N -1.326 118.890 120.300 -0.141 0.000 2.602 184 Y HA 0.692 5.242 4.550 0.000 0.000 0.342 184 Y C -0.483 175.309 175.900 -0.179 0.000 1.029 184 Y CA -1.841 56.166 58.100 -0.156 0.000 1.080 184 Y CB 2.218 40.608 38.460 -0.116 0.000 1.284 184 Y HN -0.179 nan 8.280 nan 0.000 0.485 185 A N 1.150 123.903 122.820 -0.111 0.000 2.587 185 A HA 0.718 5.038 4.320 0.000 0.000 0.293 185 A C -2.317 175.181 177.584 -0.143 0.000 1.087 185 A CA -0.644 51.242 52.037 -0.251 0.000 0.692 185 A CB 1.573 20.058 19.000 -0.859 0.000 1.291 185 A HN 0.488 nan 8.150 nan 0.000 0.407 186 L N 0.950 122.143 121.223 -0.051 0.000 2.295 186 L HA 0.785 5.125 4.340 0.000 0.000 0.285 186 L C 0.476 177.400 176.870 0.090 0.000 1.035 186 L CA 0.315 55.160 54.840 0.008 0.000 0.806 186 L CB 1.454 43.504 42.059 -0.015 0.000 1.214 186 L HN 0.818 nan 8.230 nan 0.000 0.426 187 T N 2.643 117.269 114.554 0.119 0.000 2.912 187 T HA 0.603 4.953 4.350 0.000 0.000 0.299 187 T C -0.529 174.256 174.700 0.140 0.000 1.052 187 T CA -0.550 61.666 62.100 0.194 0.000 0.996 187 T CB 1.188 70.245 68.868 0.316 0.000 1.070 187 T HN 0.420 nan 8.240 nan 0.000 0.465 188 V N 2.638 122.649 119.914 0.161 0.000 3.096 188 V HA 0.790 4.910 4.120 0.000 0.000 0.306 188 V C 1.010 177.158 176.094 0.090 0.000 1.088 188 V CA -0.043 62.363 62.300 0.177 0.000 1.129 188 V CB 0.088 32.066 31.823 0.259 0.000 1.014 188 V HN 0.999 nan 8.190 nan 0.000 0.486 189 G N 0.743 109.587 108.800 0.074 0.000 2.535 189 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 189 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 189 G C 0.629 175.524 174.900 -0.009 0.000 1.237 189 G CA -0.181 44.940 45.100 0.035 0.000 0.986 189 G HN 0.856 nan 8.290 nan 0.000 0.494 190 V N 0.935 120.842 119.914 -0.012 0.000 2.548 190 V HA -0.040 4.080 4.120 0.000 0.000 0.249 190 V C 2.992 179.075 176.094 -0.018 0.000 1.055 190 V CA 2.212 64.491 62.300 -0.034 0.000 1.065 190 V CB -0.819 30.997 31.823 -0.011 0.000 0.681 190 V HN 0.822 nan 8.190 nan 0.000 0.462 191 G N 0.253 109.058 108.800 0.009 0.000 2.418 191 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 191 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 191 G C 1.676 176.592 174.900 0.026 0.000 1.158 191 G CA 1.588 46.702 45.100 0.023 0.000 0.771 191 G HN 0.475 nan 8.290 nan 0.000 0.545 192 T N 1.501 116.072 114.554 0.029 0.000 2.635 192 T HA -0.143 4.207 4.350 0.000 0.000 0.267 192 T C 2.193 176.932 174.700 0.065 0.000 1.040 192 T CA 1.091 63.226 62.100 0.059 0.000 1.156 192 T CB -0.315 68.616 68.868 0.104 0.000 0.863 192 T HN 0.109 nan 8.240 nan 0.000 0.430 193 L N 0.746 121.923 121.223 -0.077 0.000 2.017 193 L HA -0.028 4.312 4.340 0.000 0.000 0.208 193 L C 2.321 179.156 176.870 -0.058 0.000 1.073 193 L CA 1.781 56.465 54.840 -0.260 0.000 0.745 193 L CB -0.639 41.166 42.059 -0.424 0.000 0.894 193 L HN 0.338 nan 8.230 nan 0.000 0.432 194 L N -0.347 120.880 121.223 0.006 0.000 2.275 194 L HA -0.193 4.147 4.340 0.000 0.000 0.215 194 L C 1.814 178.815 176.870 0.219 0.000 1.119 194 L CA 0.659 55.587 54.840 0.148 0.000 0.790 194 L CB -0.538 41.603 42.059 0.136 0.000 0.919 194 L HN 0.248 nan 8.230 nan 0.000 0.443 195 D N 0.537 121.013 120.400 0.128 0.000 2.347 195 D HA 0.046 4.686 4.640 0.000 0.000 0.215 195 D C 1.091 177.463 176.300 0.120 0.000 0.976 195 D CA 0.359 54.416 54.000 0.095 0.000 0.884 195 D CB 0.037 40.863 40.800 0.042 0.000 0.915 195 D HN 0.221 nan 8.370 nan 0.000 0.526 196 A N 0.748 123.681 122.820 0.189 0.000 2.498 196 A HA -0.012 4.308 4.320 0.000 0.000 0.239 196 A C 1.462 179.192 177.584 0.243 0.000 1.068 196 A CA -0.090 52.056 52.037 0.181 0.000 0.766 196 A CB 0.358 19.517 19.000 0.266 0.000 1.003 196 A HN 0.109 nan 8.150 nan 0.000 0.497 197 E N 0.673 120.959 120.200 0.142 0.000 2.110 197 E HA -0.135 4.215 4.350 0.000 0.000 0.193 197 E C 0.510 177.288 176.600 0.296 0.000 0.988 197 E CA 1.371 57.874 56.400 0.172 0.000 0.804 197 E CB 0.145 29.927 29.700 0.137 0.000 0.745 197 E HN 0.760 nan 8.360 nan 0.000 0.458 198 E N -0.411 119.953 120.200 0.274 0.000 2.292 198 E HA 0.356 4.706 4.350 0.000 0.000 0.272 198 E C -1.826 174.863 176.600 0.148 0.000 0.881 198 E CA -0.661 55.905 56.400 0.276 0.000 0.754 198 E CB 2.262 32.128 29.700 0.277 0.000 1.201 198 E HN -0.094 nan 8.360 nan 0.000 0.425 199 V N 5.014 124.920 119.914 -0.014 0.000 2.540 199 V HA 0.442 4.562 4.120 0.000 0.000 0.302 199 V C -0.327 175.747 176.094 -0.033 0.000 1.035 199 V CA -0.673 61.574 62.300 -0.088 0.000 0.873 199 V CB 1.681 33.282 31.823 -0.369 0.000 0.992 199 V HN 0.783 nan 8.190 nan 0.000 0.428 200 M N 6.493 126.105 119.600 0.020 0.000 2.093 200 M HA 0.569 5.049 4.480 0.000 0.000 0.297 200 M C -1.898 174.383 176.300 -0.033 0.000 0.938 200 M CA -0.519 54.784 55.300 0.005 0.000 0.920 200 M CB 1.050 33.700 32.600 0.082 0.000 1.517 200 M HN 0.408 nan 8.290 nan 0.000 0.427 201 I N 5.470 125.990 120.570 -0.083 0.000 2.359 201 I HA 0.335 4.505 4.170 0.000 0.000 0.294 201 I C -0.551 175.501 176.117 -0.108 0.000 0.987 201 I CA -0.850 60.388 61.300 -0.104 0.000 1.225 201 I CB 1.197 39.122 38.000 -0.124 0.000 1.366 201 I HN 0.605 nan 8.210 nan 0.000 0.466 202 L N 7.401 128.562 121.223 -0.103 0.000 2.265 202 L HA 0.380 4.720 4.340 0.000 0.000 0.288 202 L C 0.018 176.825 176.870 -0.104 0.000 1.058 202 L CA -0.326 54.454 54.840 -0.100 0.000 0.809 202 L CB 1.248 43.249 42.059 -0.097 0.000 1.179 202 L HN 0.207 nan 8.230 nan 0.000 0.429 203 V N 6.090 125.941 119.914 -0.104 0.000 2.349 203 V HA 0.507 4.627 4.120 0.000 0.000 0.284 203 V C -0.126 175.922 176.094 -0.076 0.000 1.014 203 V CA -0.538 61.706 62.300 -0.094 0.000 0.826 203 V CB 1.477 33.237 31.823 -0.105 0.000 1.009 203 V HN 0.481 nan 8.190 nan 0.000 0.431 204 L N 4.042 125.230 121.223 -0.057 0.000 2.386 204 L HA 0.974 5.314 4.340 0.000 0.000 0.271 204 L C 0.452 177.307 176.870 -0.025 0.000 0.993 204 L CA -0.516 54.301 54.840 -0.039 0.000 0.819 204 L CB 2.068 44.110 42.059 -0.028 0.000 1.294 204 L HN 0.866 nan 8.230 nan 0.000 0.414 205 G N 0.976 109.765 108.800 -0.019 0.000 2.712 205 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 205 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 205 G C 0.464 175.359 174.900 -0.008 0.000 1.181 205 G CA -0.159 44.936 45.100 -0.008 0.000 0.762 205 G HN 0.876 nan 8.290 nan 0.000 0.641 206 S N 0.064 115.763 115.700 -0.002 0.000 2.442 206 S HA -0.197 4.273 4.470 0.000 0.000 0.236 206 S C 2.006 176.611 174.600 0.008 0.000 1.007 206 S CA 1.784 59.984 58.200 -0.000 0.000 0.965 206 S CB -0.107 63.094 63.200 0.002 0.000 0.773 206 S HN 1.403 nan 8.310 nan 0.000 0.504 207 Q N 0.725 120.534 119.800 0.014 0.000 2.436 207 Q HA -0.005 4.335 4.340 0.000 0.000 0.209 207 Q C 0.867 176.887 176.000 0.033 0.000 0.965 207 Q CA 0.789 56.608 55.803 0.027 0.000 0.910 207 Q CB -0.139 28.616 28.738 0.028 0.000 0.980 207 Q HN 0.378 nan 8.270 nan 0.000 0.491 208 K N 0.154 120.563 120.400 0.016 0.000 2.374 208 K HA 0.245 4.565 4.320 0.000 0.000 0.196 208 K C 1.795 178.402 176.600 0.012 0.000 1.023 208 K CA 0.648 56.944 56.287 0.015 0.000 1.103 208 K CB 0.210 32.699 32.500 -0.018 0.000 0.848 208 K HN 0.244 nan 8.250 nan 0.000 0.528 209 A N 1.928 124.750 122.820 0.003 0.000 1.903 209 A HA -0.193 4.127 4.320 0.000 0.000 0.219 209 A C 2.190 179.753 177.584 -0.035 0.000 1.191 209 A CA 1.518 53.544 52.037 -0.018 0.000 0.638 209 A CB -0.749 18.243 19.000 -0.013 0.000 0.823 209 A HN 0.225 nan 8.150 nan 0.000 0.451 210 L N -1.191 120.029 121.223 -0.005 0.000 2.046 210 L HA -0.188 4.152 4.340 0.000 0.000 0.208 210 L C 3.095 179.856 176.870 -0.182 0.000 1.077 210 L CA 1.055 55.846 54.840 -0.082 0.000 0.747 210 L CB -0.530 41.563 42.059 0.056 0.000 0.896 210 L HN 0.469 nan 8.230 nan 0.000 0.432 211 A N -0.333 122.534 122.820 0.078 0.000 1.930 211 A HA -0.164 4.156 4.320 0.000 0.000 0.217 211 A C 2.286 179.859 177.584 -0.018 0.000 1.175 211 A CA 1.109 53.242 52.037 0.160 0.000 0.627 211 A CB -0.581 18.567 19.000 0.246 0.000 0.815 211 A HN 0.358 nan 8.150 nan 0.000 0.443 212 L N -0.665 120.526 121.223 -0.053 0.000 2.046 212 L HA -0.185 4.155 4.340 0.000 0.000 0.208 212 L C 2.732 179.531 176.870 -0.120 0.000 1.077 212 L CA 2.073 56.858 54.840 -0.091 0.000 0.747 212 L CB -0.468 41.535 42.059 -0.093 0.000 0.896 212 L HN 0.543 nan 8.230 nan 0.000 0.432 213 Q N -0.089 119.627 119.800 -0.140 0.000 2.119 213 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 213 Q C 2.044 177.917 176.000 -0.212 0.000 0.972 213 Q CA 1.767 57.474 55.803 -0.159 0.000 0.847 213 Q CB 0.036 28.672 28.738 -0.169 0.000 0.903 213 Q HN 0.598 nan 8.270 nan 0.000 0.433 214 A N 0.498 123.123 122.820 -0.324 0.000 1.969 214 A HA -0.031 4.289 4.320 0.000 0.000 0.218 214 A C 2.238 179.727 177.584 -0.157 0.000 1.169 214 A CA 1.643 53.455 52.037 -0.376 0.000 0.635 214 A CB -0.594 18.002 19.000 -0.673 0.000 0.810 214 A HN 0.474 nan 8.150 nan 0.000 0.445 215 A N -0.719 122.040 122.820 -0.101 0.000 1.872 215 A HA 0.102 4.422 4.320 0.000 0.000 0.214 215 A C 2.188 179.734 177.584 -0.064 0.000 1.187 215 A CA 1.763 53.766 52.037 -0.058 0.000 0.614 215 A CB -0.676 18.285 19.000 -0.064 0.000 0.826 215 A HN 0.359 nan 8.150 nan 0.000 0.442 216 V N -0.446 119.416 119.914 -0.086 0.000 2.426 216 V HA -0.094 4.026 4.120 0.000 0.000 0.242 216 V C 2.181 178.280 176.094 0.009 0.000 1.036 216 V CA 1.933 64.199 62.300 -0.057 0.000 1.044 216 V CB -0.601 31.151 31.823 -0.120 0.000 0.688 216 V HN 0.600 nan 8.190 nan 0.000 0.462 217 E N 0.133 120.320 120.200 -0.023 0.000 2.340 217 E HA 0.194 4.544 4.350 0.000 0.000 0.198 217 E C 1.412 177.984 176.600 -0.047 0.000 0.961 217 E CA 0.403 56.795 56.400 -0.014 0.000 0.905 217 E CB 0.089 29.776 29.700 -0.022 0.000 0.884 217 E HN 0.576 nan 8.360 nan 0.000 0.491 218 G N 0.668 109.412 108.800 -0.092 0.000 2.683 218 G HA2 0.108 4.068 3.960 0.000 0.000 0.260 218 G HA3 0.108 4.068 3.960 0.000 0.000 0.260 218 G C -0.034 174.833 174.900 -0.055 0.000 1.238 218 G CA -0.552 44.484 45.100 -0.107 0.000 0.934 218 G HN 0.166 nan 8.290 nan 0.000 0.534 219 C N -1.409 117.865 119.300 -0.044 0.000 2.335 219 C HA 0.456 4.916 4.460 0.000 0.000 0.363 219 C C 0.731 175.729 174.990 0.012 0.000 1.198 219 C CA -0.663 58.349 59.018 -0.010 0.000 2.279 219 C CB 1.190 28.927 27.740 -0.005 0.000 2.334 219 C HN 0.474 nan 8.230 nan 0.000 0.559 220 V N 3.589 123.518 119.914 0.025 0.000 2.485 220 V HA 0.202 4.322 4.120 0.000 0.000 0.287 220 V C 0.122 176.254 176.094 0.063 0.000 1.022 220 V CA 0.676 63.004 62.300 0.046 0.000 1.067 220 V CB -0.265 31.580 31.823 0.037 0.000 0.967 220 V HN 1.068 nan 8.190 nan 0.000 0.479 221 N N 1.643 120.411 118.700 0.113 0.000 2.504 221 N HA 0.279 5.019 4.740 0.000 0.000 0.268 221 N C 0.402 176.068 175.510 0.259 0.000 1.184 221 N CA -0.544 52.603 53.050 0.162 0.000 0.875 221 N CB 0.995 39.595 38.487 0.189 0.000 1.630 221 N HN 0.682 nan 8.380 nan 0.000 0.486 222 H N 1.007 120.125 119.070 0.081 0.000 2.529 222 H HA 0.110 4.666 4.556 0.000 0.000 0.277 222 H C 0.797 176.153 175.328 0.046 0.000 0.999 222 H CA 0.080 56.164 56.048 0.059 0.000 1.256 222 H CB 0.145 29.926 29.762 0.033 0.000 1.402 222 H HN 0.348 nan 8.280 nan 0.000 0.566 223 M N 0.442 120.123 119.600 0.135 0.000 2.175 223 M HA -0.085 4.395 4.480 0.000 0.000 0.264 223 M C -0.178 176.003 176.300 -0.199 0.000 1.063 223 M CA 0.830 56.060 55.300 -0.117 0.000 1.119 223 M CB -0.671 31.927 32.600 -0.003 0.000 1.377 223 M HN 0.416 nan 8.290 nan 0.000 0.415 224 W N 0.811 122.123 121.300 0.019 0.000 2.243 224 W HA 0.278 4.938 4.660 -0.000 0.000 0.331 224 W C 1.303 177.829 176.519 0.011 0.000 0.895 224 W CA -0.371 56.979 57.345 0.009 0.000 1.580 224 W CB -0.160 29.304 29.460 0.007 0.000 1.568 224 W HN 0.099 nan 8.180 nan 0.000 0.372 225 T N 1.205 115.822 114.554 0.106 0.000 2.685 225 T HA -0.339 4.011 4.350 0.000 0.000 0.268 225 T C 1.843 176.592 174.700 0.082 0.000 1.034 225 T CA 1.642 63.789 62.100 0.079 0.000 1.149 225 T CB -0.245 68.638 68.868 0.026 0.000 0.860 225 T HN 0.351 nan 8.240 nan 0.000 0.449 226 I N 1.966 122.587 120.570 0.085 0.000 2.300 226 I HA -0.233 3.937 4.170 0.000 0.000 0.252 226 I C 2.483 178.633 176.117 0.055 0.000 1.119 226 I CA 1.608 62.937 61.300 0.047 0.000 1.384 226 I CB -0.456 37.575 38.000 0.053 0.000 1.062 226 I HN 0.345 nan 8.210 nan 0.000 0.426 227 S N -1.227 114.537 115.700 0.107 0.000 2.442 227 S HA -0.190 4.280 4.470 0.000 0.000 0.236 227 S C 2.001 176.639 174.600 0.063 0.000 1.007 227 S CA 1.176 59.421 58.200 0.075 0.000 0.965 227 S CB -1.470 61.790 63.200 0.100 0.000 0.773 227 S HN 0.560 nan 8.310 nan 0.000 0.504 228 C N 1.275 120.618 119.300 0.072 0.000 2.522 228 C HA 0.342 4.802 4.460 0.000 0.000 0.271 228 C C 2.269 177.297 174.990 0.064 0.000 1.425 228 C CA -0.216 58.842 59.018 0.066 0.000 1.751 228 C CB -1.787 25.995 27.740 0.071 0.000 1.775 228 C HN 0.598 nan 8.230 nan 0.000 0.557 229 L N 0.576 121.826 121.223 0.044 0.000 2.456 229 L HA -0.150 4.190 4.340 0.000 0.000 0.224 229 L C 2.543 179.460 176.870 0.079 0.000 1.148 229 L CA 1.072 55.939 54.840 0.045 0.000 0.825 229 L CB -0.489 41.554 42.059 -0.026 0.000 0.937 229 L HN 0.519 nan 8.230 nan 0.000 0.450 230 Q N -0.298 119.538 119.800 0.060 0.000 2.291 230 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 230 Q C 1.992 178.036 176.000 0.073 0.000 0.970 230 Q CA 0.992 56.831 55.803 0.060 0.000 0.876 230 Q CB 0.131 28.896 28.738 0.045 0.000 0.935 230 Q HN 0.572 nan 8.270 nan 0.000 0.455 231 L N -0.496 120.775 121.223 0.079 0.000 2.529 231 L HA 0.066 4.406 4.340 0.000 0.000 0.223 231 L C 1.142 178.057 176.870 0.076 0.000 1.113 231 L CA -0.159 54.720 54.840 0.065 0.000 0.861 231 L CB -0.137 41.954 42.059 0.052 0.000 1.012 231 L HN 0.276 nan 8.230 nan 0.000 0.461 232 H N 2.649 121.733 119.070 0.024 0.000 2.732 232 H HA 0.071 4.627 4.556 0.000 0.000 0.351 232 H C -1.466 173.884 175.328 0.037 0.000 1.090 232 H CA -1.232 54.833 56.048 0.027 0.000 1.431 232 H CB 1.822 31.598 29.762 0.023 0.000 1.447 232 H HN -0.079 nan 8.280 nan 0.000 0.582 233 P HA -0.052 nan 4.420 nan 0.000 0.220 233 P C -0.174 177.170 177.300 0.074 0.000 1.148 233 P CA 1.223 64.248 63.100 -0.125 0.000 0.803 233 P CB 0.582 32.161 31.700 -0.201 0.000 0.782 234 K N -0.349 120.240 120.400 0.314 0.000 2.865 234 K HA 0.550 4.870 4.320 0.000 0.000 0.215 234 K C -1.392 175.403 176.600 0.325 0.000 1.120 234 K CA -0.339 56.139 56.287 0.319 0.000 1.037 234 K CB 1.183 33.841 32.500 0.263 0.000 1.233 234 K HN -0.071 nan 8.250 nan 0.000 0.577 235 A N 3.366 126.309 122.820 0.205 0.000 2.337 235 A HA 0.822 5.142 4.320 0.000 0.000 0.329 235 A C -0.642 176.944 177.584 0.003 0.000 1.146 235 A CA -0.700 51.361 52.037 0.040 0.000 0.800 235 A CB 0.633 19.631 19.000 -0.002 0.000 1.220 235 A HN 0.558 nan 8.150 nan 0.000 0.472 236 I N 2.085 122.625 120.570 -0.050 0.000 2.582 236 I HA 0.397 4.567 4.170 0.000 0.000 0.292 236 I C -0.853 175.170 176.117 -0.158 0.000 1.066 236 I CA -0.626 60.608 61.300 -0.110 0.000 1.053 236 I CB 2.192 40.120 38.000 -0.119 0.000 1.241 236 I HN 0.440 nan 8.210 nan 0.000 0.421 237 M N 5.876 125.339 119.600 -0.229 0.000 2.125 237 M HA 0.438 4.918 4.480 0.000 0.000 0.321 237 M C -0.811 175.306 176.300 -0.305 0.000 0.983 237 M CA -0.717 54.441 55.300 -0.237 0.000 0.934 237 M CB 1.590 34.038 32.600 -0.253 0.000 1.542 237 M HN 0.200 nan 8.290 nan 0.000 0.424 238 V N 3.995 123.752 119.914 -0.262 0.000 2.347 238 V HA 0.572 4.692 4.120 0.000 0.000 0.280 238 V C 0.113 176.077 176.094 -0.216 0.000 1.021 238 V CA -0.690 61.425 62.300 -0.309 0.000 0.847 238 V CB 1.142 32.828 31.823 -0.228 0.000 0.990 238 V HN 1.068 nan 8.190 nan 0.000 0.444 239 C N 2.620 121.785 119.300 -0.225 0.000 2.971 239 C HA 0.959 5.419 4.460 0.000 0.000 0.310 239 C C -0.387 174.528 174.990 -0.124 0.000 1.285 239 C CA -0.724 58.200 59.018 -0.157 0.000 1.593 239 C CB 1.844 29.490 27.740 -0.157 0.000 2.076 239 C HN 0.829 nan 8.230 nan 0.000 0.472 240 D N -0.104 120.244 120.400 -0.086 0.000 2.487 240 D HA 0.244 4.884 4.640 0.000 0.000 0.262 240 D C 0.767 177.034 176.300 -0.055 0.000 1.130 240 D CA -0.528 53.435 54.000 -0.061 0.000 1.038 240 D CB 0.488 41.264 40.800 -0.040 0.000 1.142 240 D HN 0.846 nan 8.370 nan 0.000 0.575 241 E N -0.436 119.740 120.200 -0.039 0.000 2.031 241 E HA -0.124 4.226 4.350 0.000 0.000 0.193 241 E C -0.861 175.723 176.600 -0.027 0.000 0.994 241 E CA 0.982 57.363 56.400 -0.031 0.000 0.800 241 E CB -0.960 28.728 29.700 -0.021 0.000 0.752 241 E HN 0.303 nan 8.360 nan 0.000 0.447 242 P HA -0.161 nan 4.420 nan 0.000 0.217 242 P C 1.512 178.800 177.300 -0.021 0.000 1.148 242 P CA 1.986 65.076 63.100 -0.016 0.000 0.828 242 P CB -0.200 31.494 31.700 -0.011 0.000 0.783 243 S N -1.370 114.311 115.700 -0.031 0.000 2.507 243 S HA -0.098 4.372 4.470 0.000 0.000 0.235 243 S C 1.656 176.229 174.600 -0.044 0.000 0.988 243 S CA 1.486 59.663 58.200 -0.038 0.000 0.944 243 S CB -1.823 61.346 63.200 -0.052 0.000 0.762 243 S HN 0.300 nan 8.310 nan 0.000 0.526 244 T N -1.025 113.503 114.554 -0.042 0.000 3.129 244 T HA 0.258 4.608 4.350 0.000 0.000 0.251 244 T C 1.584 176.268 174.700 -0.026 0.000 1.117 244 T CA -0.107 61.969 62.100 -0.039 0.000 1.034 244 T CB -0.412 68.435 68.868 -0.034 0.000 0.968 244 T HN 0.146 nan 8.240 nan 0.000 0.526 245 M N 1.559 121.145 119.600 -0.023 0.000 2.260 245 M HA -0.012 4.468 4.480 0.000 0.000 0.261 245 M C 1.699 177.987 176.300 -0.020 0.000 1.066 245 M CA 1.301 56.590 55.300 -0.017 0.000 1.082 245 M CB -0.792 31.800 32.600 -0.012 0.000 1.388 245 M HN 0.377 nan 8.290 nan 0.000 0.419 246 E N -0.021 120.161 120.200 -0.030 0.000 2.474 246 E HA 0.244 4.594 4.350 0.000 0.000 0.195 246 E C 0.577 177.152 176.600 -0.041 0.000 1.039 246 E CA -0.006 56.370 56.400 -0.040 0.000 0.881 246 E CB 0.424 30.089 29.700 -0.058 0.000 0.970 246 E HN 0.450 nan 8.360 nan 0.000 0.486 247 L N 1.185 122.391 121.223 -0.028 0.000 2.439 247 L HA 0.218 4.558 4.340 0.000 0.000 0.261 247 L C 0.701 177.572 176.870 0.002 0.000 1.153 247 L CA -0.416 54.418 54.840 -0.011 0.000 0.808 247 L CB 0.661 42.724 42.059 0.008 0.000 1.126 247 L HN -0.292 nan 8.230 nan 0.000 0.460 248 K N 0.242 120.649 120.400 0.012 0.000 2.258 248 K HA 0.079 4.399 4.320 0.000 0.000 0.264 248 K C 0.942 177.555 176.600 0.022 0.000 1.007 248 K CA -0.435 55.858 56.287 0.009 0.000 0.941 248 K CB 1.322 33.825 32.500 0.005 0.000 0.966 248 K HN 0.321 nan 8.250 nan 0.000 0.480 249 V N 3.118 123.040 119.914 0.013 0.000 2.392 249 V HA -0.319 3.801 4.120 0.000 0.000 0.249 249 V C 2.125 178.236 176.094 0.029 0.000 1.059 249 V CA 2.139 64.450 62.300 0.018 0.000 1.051 249 V CB -0.697 31.131 31.823 0.008 0.000 0.658 249 V HN 0.822 nan 8.190 nan 0.000 0.455 250 K N -0.373 120.039 120.400 0.020 0.000 2.155 250 K HA -0.126 4.194 4.320 0.000 0.000 0.203 250 K C 1.964 178.594 176.600 0.050 0.000 1.052 250 K CA 1.793 58.092 56.287 0.020 0.000 0.948 250 K CB -0.707 31.786 32.500 -0.011 0.000 0.728 250 K HN 0.377 nan 8.250 nan 0.000 0.448 251 T N 1.829 116.426 114.554 0.073 0.000 2.708 251 T HA -0.110 4.240 4.350 0.000 0.000 0.266 251 T C 1.673 176.535 174.700 0.271 0.000 1.037 251 T CA 1.308 63.504 62.100 0.161 0.000 1.146 251 T CB -0.217 68.761 68.868 0.183 0.000 0.865 251 T HN 0.156 nan 8.240 nan 0.000 0.435 252 L N 1.078 122.414 121.223 0.187 0.000 2.141 252 L HA 0.115 4.455 4.340 0.000 0.000 0.209 252 L C 2.444 179.392 176.870 0.130 0.000 1.094 252 L CA 1.617 56.561 54.840 0.174 0.000 0.763 252 L CB -0.484 41.623 42.059 0.081 0.000 0.908 252 L HN 0.047 nan 8.230 nan 0.000 0.437 253 R N -2.037 118.517 120.500 0.090 0.000 2.115 253 R HA -0.220 4.120 4.340 0.000 0.000 0.230 253 R C 2.295 178.628 176.300 0.054 0.000 1.111 253 R CA 1.427 57.560 56.100 0.056 0.000 0.976 253 R CB -0.441 29.883 30.300 0.041 0.000 0.870 253 R HN 0.477 nan 8.270 nan 0.000 0.445 254 Y N 0.514 120.751 120.300 -0.104 0.000 2.089 254 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 254 Y C 1.601 177.342 175.900 -0.265 0.000 1.139 254 Y CA 1.666 59.617 58.100 -0.249 0.000 1.123 254 Y CB -0.788 37.400 38.460 -0.453 0.000 0.980 254 Y HN -0.040 nan 8.280 nan 0.000 0.493 255 F N 0.500 120.285 119.950 -0.276 0.000 2.234 255 F HA -0.170 4.357 4.527 0.000 0.000 0.299 255 F C 2.366 178.021 175.800 -0.241 0.000 1.087 255 F CA 1.460 59.236 58.000 -0.372 0.000 1.340 255 F CB -0.866 38.005 39.000 -0.216 0.000 1.031 255 F HN 0.110 nan 8.300 nan 0.000 0.500 256 N N 0.343 119.054 118.700 0.018 0.000 2.223 256 N HA -0.148 4.592 4.740 0.000 0.000 0.185 256 N C 1.712 177.196 175.510 -0.042 0.000 1.016 256 N CA 1.202 54.245 53.050 -0.012 0.000 0.863 256 N CB -0.189 38.301 38.487 0.004 0.000 0.983 256 N HN 0.436 nan 8.380 nan 0.000 0.429 257 E N -0.076 120.081 120.200 -0.071 0.000 2.086 257 E HA -0.063 4.287 4.350 0.000 0.000 0.190 257 E C 1.773 178.313 176.600 -0.099 0.000 0.975 257 E CA 0.195 56.557 56.400 -0.064 0.000 0.813 257 E CB -0.017 29.660 29.700 -0.039 0.000 0.768 257 E HN 0.087 nan 8.360 nan 0.000 0.457 258 L N 1.209 122.304 121.223 -0.214 0.000 2.131 258 L HA -0.121 4.219 4.340 0.000 0.000 0.210 258 L C 1.407 178.215 176.870 -0.103 0.000 1.092 258 L CA 1.813 56.519 54.840 -0.224 0.000 0.759 258 L CB 0.168 41.921 42.059 -0.510 0.000 0.903 258 L HN -0.084 nan 8.230 nan 0.000 0.435 259 E N -1.571 118.584 120.200 -0.075 0.000 2.558 259 E HA 0.309 4.659 4.350 0.000 0.000 0.205 259 E C 1.774 178.376 176.600 0.004 0.000 1.006 259 E CA 0.535 56.922 56.400 -0.022 0.000 0.961 259 E CB 0.279 29.951 29.700 -0.047 0.000 1.044 259 E HN 0.467 nan 8.360 nan 0.000 0.465 260 A N 0.751 123.568 122.820 -0.004 0.000 1.908 260 A HA -0.209 4.111 4.320 0.000 0.000 0.218 260 A C 1.835 179.442 177.584 0.039 0.000 1.181 260 A CA 1.395 53.440 52.037 0.012 0.000 0.627 260 A CB -0.213 18.789 19.000 0.003 0.000 0.818 260 A HN 0.138 nan 8.150 nan 0.000 0.445 261 E N 0.690 120.916 120.200 0.044 0.000 2.106 261 E HA -0.115 4.235 4.350 0.000 0.000 0.192 261 E C 1.337 177.993 176.600 0.093 0.000 0.984 261 E CA 1.028 57.462 56.400 0.057 0.000 0.806 261 E CB -0.435 29.294 29.700 0.049 0.000 0.750 261 E HN 0.669 nan 8.360 nan 0.000 0.458 262 N N 0.701 119.481 118.700 0.133 0.000 2.467 262 N HA -0.031 4.709 4.740 0.000 0.000 0.184 262 N C 1.697 177.426 175.510 0.366 0.000 1.106 262 N CA 0.392 53.588 53.050 0.244 0.000 0.892 262 N CB 0.219 38.898 38.487 0.319 0.000 0.969 262 N HN 0.396 nan 8.380 nan 0.000 0.454 263 I N -1.992 118.713 120.570 0.225 0.000 4.025 263 I HA 0.215 4.385 4.170 0.000 0.000 0.336 263 I C -0.622 175.593 176.117 0.164 0.000 1.390 263 I CA -0.525 60.918 61.300 0.239 0.000 1.099 263 I CB 0.081 38.127 38.000 0.076 0.000 1.049 263 I HN -0.179 nan 8.210 nan 0.000 0.394 264 K N 1.720 122.193 120.400 0.121 0.000 2.276 264 K HA 0.645 4.965 4.320 0.000 0.000 0.285 264 K C 0.722 177.366 176.600 0.073 0.000 1.062 264 K CA 0.118 56.453 56.287 0.079 0.000 0.918 264 K CB 1.307 33.839 32.500 0.054 0.000 1.055 264 K HN 0.306 nan 8.250 nan 0.000 0.477 265 G N 2.047 110.885 108.800 0.064 0.000 3.211 265 G HA2 -0.232 3.728 3.960 0.000 0.000 0.206 265 G HA3 -0.232 3.728 3.960 0.000 0.000 0.206 265 G C -0.204 174.731 174.900 0.058 0.000 1.418 265 G CA -0.224 44.904 45.100 0.046 0.000 0.958 265 G HN 0.545 nan 8.290 nan 0.000 0.567 266 L N 0.000 121.273 121.223 0.083 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.904 54.840 0.107 0.000 0.813 266 L CB 0.000 42.140 42.059 0.135 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502