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 2o5n_1_B DATA FIRST_RESID 5 DATA SEQUENCE PEVNRTGTVD IcQGPXELIF SVSRTSSGAT GERISLKNTL SIVSXENGGK DATA SEQUENCE PGTYEWSFPA NESWPEIQFL LQNREFVSKY YADVVQTPGE LVVEYRcPVP DATA SEQUENCE QFNcTITHRW KGETIXSFDG AIQTIRSVTS EYTTKNEDTL VKYIRGLNVT DATA SEQUENCE LLTDNAKSIE HRWTEIcKKL KDADRPDDNQ YTLEDDILED DIEXDIVQcQ DATA SEQUENCE XTTQVPLKYH XTVWSAGRDS RAIALSADYY TDIEVASYLP VNRSQILNTT DATA SEQUENCE cEITSSSGWT VRLRFSEEXV AASK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.149 177.300 -0.251 0.000 1.155 5 P CA 0.000 62.918 63.100 -0.303 0.000 0.800 5 P CB 0.000 31.508 31.700 -0.320 0.000 0.726 6 E N 2.619 122.689 120.200 -0.217 0.000 2.035 6 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 6 E C -0.713 175.803 176.600 -0.140 0.000 0.953 6 E CA -0.624 55.690 56.400 -0.144 0.000 0.777 6 E CB 0.799 30.447 29.700 -0.088 0.000 1.104 6 E HN 0.134 nan 8.360 nan 0.000 0.408 7 V N 4.493 124.315 119.914 -0.152 0.000 2.498 7 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 7 V C 0.190 176.254 176.094 -0.050 0.000 1.048 7 V CA -0.767 61.452 62.300 -0.136 0.000 0.967 7 V CB 1.158 32.846 31.823 -0.225 0.000 0.988 7 V HN 0.601 nan 8.190 nan 0.000 0.473 8 N N 3.582 122.298 118.700 0.026 0.000 2.407 8 N HA 0.423 5.163 4.740 -0.000 0.000 0.277 8 N C 0.279 175.859 175.510 0.117 0.000 0.995 8 N CA -0.595 52.488 53.050 0.056 0.000 0.903 8 N CB 1.703 40.229 38.487 0.065 0.000 1.218 8 N HN 0.503 nan 8.380 nan 0.000 0.487 9 R N 0.053 120.601 120.500 0.080 0.000 2.472 9 R HA 0.115 4.455 4.340 -0.000 0.000 0.279 9 R C 0.198 176.549 176.300 0.084 0.000 0.953 9 R CA -0.111 56.055 56.100 0.110 0.000 1.088 9 R CB 0.305 30.639 30.300 0.057 0.000 1.197 9 R HN 0.608 nan 8.270 nan 0.000 0.536 10 T N -1.739 112.852 114.554 0.062 0.000 2.888 10 T HA 0.281 4.631 4.350 -0.000 0.000 0.301 10 T C 1.261 175.990 174.700 0.047 0.000 1.001 10 T CA 0.739 62.864 62.100 0.042 0.000 1.147 10 T CB 1.271 70.156 68.868 0.028 0.000 0.931 10 T HN 0.404 nan 8.240 nan 0.000 0.541 11 G N 3.005 111.825 108.800 0.033 0.000 2.176 11 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 11 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 11 G C 0.295 175.211 174.900 0.026 0.000 0.979 11 G CA 0.227 45.341 45.100 0.023 0.000 0.641 11 G HN 1.672 nan 8.290 nan 0.000 0.530 12 T N -0.013 114.573 114.554 0.053 0.000 2.891 12 T HA 0.441 4.791 4.350 -0.000 0.000 0.296 12 T C 0.886 175.600 174.700 0.024 0.000 1.025 12 T CA 0.199 62.336 62.100 0.062 0.000 1.149 12 T CB 1.681 70.609 68.868 0.100 0.000 1.007 12 T HN 1.736 nan 8.240 nan 0.000 0.528 13 V N -0.231 119.684 119.914 0.002 0.000 3.211 13 V HA 0.627 4.747 4.120 -0.000 0.000 0.319 13 V C -0.140 175.946 176.094 -0.014 0.000 1.096 13 V CA -1.362 60.930 62.300 -0.014 0.000 1.029 13 V CB 1.545 33.349 31.823 -0.032 0.000 1.137 13 V HN 0.889 nan 8.190 nan 0.000 0.453 14 D N 0.317 120.705 120.400 -0.020 0.000 2.396 14 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 14 D C 1.224 177.503 176.300 -0.034 0.000 1.121 14 D CA -0.158 53.828 54.000 -0.024 0.000 0.853 14 D CB 0.786 41.574 40.800 -0.020 0.000 1.043 14 D HN 0.689 nan 8.370 nan 0.000 0.500 15 I N 0.381 120.925 120.570 -0.043 0.000 2.614 15 I HA -0.063 4.107 4.170 -0.000 0.000 0.258 15 I C 0.711 176.805 176.117 -0.039 0.000 1.189 15 I CA 0.285 61.553 61.300 -0.053 0.000 1.462 15 I CB -0.235 37.722 38.000 -0.072 0.000 1.092 15 I HN 0.307 nan 8.210 nan 0.000 0.442 16 c N 1.263 119.843 118.600 -0.033 0.000 2.525 16 c HA 0.303 4.873 4.570 -0.000 0.000 0.313 16 c C 1.005 175.083 174.090 -0.020 0.000 1.311 16 c CA -0.256 56.060 56.329 -0.022 0.000 1.725 16 c CB -2.112 40.384 42.510 -0.023 0.000 1.926 16 c HN 0.562 nan 8.230 nan 0.000 0.595 17 Q N 0.331 120.117 119.800 -0.024 0.000 2.169 17 Q HA 0.570 4.910 4.340 -0.000 0.000 0.234 17 Q C 0.761 176.747 176.000 -0.024 0.000 0.980 17 Q CA 0.865 56.655 55.803 -0.022 0.000 0.941 17 Q CB 1.354 30.080 28.738 -0.021 0.000 1.199 17 Q HN 0.539 nan 8.270 nan 0.000 0.496 18 G N 1.152 109.938 108.800 -0.023 0.000 2.796 18 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 18 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 18 G C -2.219 172.663 174.900 -0.030 0.000 1.381 18 G CA -0.445 44.638 45.100 -0.027 0.000 0.867 18 G HN 0.663 nan 8.290 nan 0.000 0.552 22 L N 4.502 125.596 121.223 -0.215 0.000 2.329 22 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 22 L C -0.598 176.066 176.870 -0.344 0.000 1.014 22 L CA -1.093 53.509 54.840 -0.398 0.000 0.814 22 L CB 1.300 43.025 42.059 -0.558 0.000 1.257 22 L HN 0.454 nan 8.230 nan 0.000 0.424 23 I N 3.224 123.538 120.570 -0.427 0.000 2.382 23 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 23 I C -0.602 175.345 176.117 -0.283 0.000 1.002 23 I CA -0.399 60.785 61.300 -0.194 0.000 1.135 23 I CB 1.001 38.952 38.000 -0.081 0.000 1.288 23 I HN 0.313 nan 8.210 nan 0.000 0.448 24 F N 3.954 123.992 119.950 0.146 0.000 2.361 24 F HA 0.402 4.929 4.527 -0.000 0.000 0.364 24 F C 0.680 176.612 175.800 0.219 0.000 1.117 24 F CA -0.341 57.773 58.000 0.190 0.000 1.071 24 F CB 1.361 40.525 39.000 0.273 0.000 1.188 24 F HN 0.289 nan 8.300 nan 0.000 0.464 25 S N 2.808 118.671 115.700 0.272 0.000 2.449 25 S HA 0.755 5.225 4.470 -0.000 0.000 0.310 25 S C -0.658 174.049 174.600 0.179 0.000 1.096 25 S CA -0.759 57.559 58.200 0.196 0.000 1.095 25 S CB 1.773 65.039 63.200 0.110 0.000 1.007 25 S HN 0.291 nan 8.310 nan 0.000 0.474 26 V N 3.003 123.018 119.914 0.168 0.000 2.577 26 V HA 0.724 4.844 4.120 -0.000 0.000 0.303 26 V C -0.292 175.860 176.094 0.098 0.000 1.042 26 V CA -0.723 61.660 62.300 0.137 0.000 0.872 26 V CB 1.658 33.584 31.823 0.172 0.000 0.998 26 V HN 0.956 nan 8.190 nan 0.000 0.423 27 S N 4.509 120.242 115.700 0.055 0.000 2.570 27 S HA 0.922 5.392 4.470 -0.000 0.000 0.286 27 S C -0.837 173.749 174.600 -0.023 0.000 1.099 27 S CA -0.979 57.233 58.200 0.020 0.000 0.913 27 S CB 2.863 66.064 63.200 0.001 0.000 1.085 27 S HN 0.826 nan 8.310 nan 0.000 0.480 28 R N 0.269 120.735 120.500 -0.058 0.000 2.698 28 R HA 0.663 5.003 4.340 -0.000 0.000 0.275 28 R C -1.312 174.853 176.300 -0.226 0.000 1.001 28 R CA -0.298 55.687 56.100 -0.192 0.000 0.896 28 R CB 2.123 32.234 30.300 -0.316 0.000 1.218 28 R HN 0.781 nan 8.270 nan 0.000 0.462 29 T N 0.538 114.919 114.554 -0.288 0.000 2.950 29 T HA 0.169 4.519 4.350 -0.000 0.000 0.288 29 T C 1.178 175.714 174.700 -0.273 0.000 1.035 29 T CA -0.341 61.646 62.100 -0.188 0.000 1.028 29 T CB 1.710 70.514 68.868 -0.108 0.000 1.109 29 T HN 0.742 nan 8.240 nan 0.000 0.514 30 S N 1.019 116.720 115.700 0.002 0.000 2.370 30 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 30 S C 2.098 176.695 174.600 -0.004 0.000 1.033 30 S CA 1.443 59.710 58.200 0.111 0.000 1.011 30 S CB -0.681 62.642 63.200 0.205 0.000 0.852 30 S HN 0.789 nan 8.310 nan 0.000 0.457 31 S N 0.913 116.596 115.700 -0.029 0.000 2.603 31 S HA 0.354 4.824 4.470 -0.000 0.000 0.229 31 S C 1.592 176.151 174.600 -0.068 0.000 0.972 31 S CA 0.564 58.744 58.200 -0.034 0.000 0.935 31 S CB -0.852 62.334 63.200 -0.024 0.000 0.769 31 S HN 1.446 nan 8.310 nan 0.000 0.536 32 G N 0.487 109.207 108.800 -0.133 0.000 2.179 32 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.260 32 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.260 32 G C 0.317 175.147 174.900 -0.116 0.000 0.977 32 G CA 0.007 45.018 45.100 -0.147 0.000 0.641 32 G HN 1.391 nan 8.290 nan 0.000 0.533 33 A N 0.160 122.921 122.820 -0.098 0.000 2.520 33 A HA 0.648 4.968 4.320 -0.000 0.000 0.235 33 A C 0.916 178.447 177.584 -0.088 0.000 1.065 33 A CA 1.680 53.673 52.037 -0.073 0.000 0.764 33 A CB 0.239 19.207 19.000 -0.053 0.000 1.002 33 A HN 2.032 nan 8.150 nan 0.000 0.502 34 T N -0.900 113.620 114.554 -0.056 0.000 2.896 34 T HA 0.791 5.141 4.350 -0.000 0.000 0.297 34 T C -0.314 174.377 174.700 -0.015 0.000 1.108 34 T CA -0.103 61.970 62.100 -0.045 0.000 1.004 34 T CB 1.957 70.802 68.868 -0.038 0.000 1.159 34 T HN 1.803 nan 8.240 nan 0.000 0.499 35 G N 0.539 109.339 108.800 -0.000 0.000 2.719 35 G HA2 0.614 4.574 3.960 -0.000 0.000 0.298 35 G HA3 0.614 4.574 3.960 -0.000 0.000 0.298 35 G C -1.941 172.987 174.900 0.046 0.000 1.411 35 G CA -0.833 44.279 45.100 0.021 0.000 0.991 35 G HN 0.710 nan 8.290 nan 0.000 0.509 36 E N 0.432 120.669 120.200 0.063 0.000 2.263 36 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 36 E C -0.397 176.272 176.600 0.115 0.000 0.884 36 E CA -0.708 55.751 56.400 0.098 0.000 0.766 36 E CB 2.319 32.079 29.700 0.099 0.000 1.196 36 E HN 0.643 nan 8.360 nan 0.000 0.416 37 R N 2.497 123.077 120.500 0.135 0.000 2.771 37 R HA 0.725 5.065 4.340 -0.000 0.000 0.274 37 R C -0.666 175.696 176.300 0.103 0.000 0.987 37 R CA -0.876 55.299 56.100 0.124 0.000 0.908 37 R CB 1.665 32.022 30.300 0.094 0.000 1.213 37 R HN 0.354 nan 8.270 nan 0.000 0.468 38 I N 1.315 121.930 120.570 0.074 0.000 2.436 38 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 38 I C -0.440 175.643 176.117 -0.055 0.000 1.010 38 I CA -0.568 60.647 61.300 -0.143 0.000 1.098 38 I CB 2.233 40.065 38.000 -0.281 0.000 1.266 38 I HN 0.723 nan 8.210 nan 0.000 0.434 39 S N 5.532 121.133 115.700 -0.165 0.000 2.632 39 S HA 0.753 5.223 4.470 -0.000 0.000 0.289 39 S C -0.537 173.973 174.600 -0.150 0.000 1.115 39 S CA -0.988 57.183 58.200 -0.049 0.000 0.889 39 S CB 1.978 65.182 63.200 0.006 0.000 1.116 39 S HN 0.368 nan 8.310 nan 0.000 0.486 40 L N 1.587 122.792 121.223 -0.030 0.000 2.469 40 L HA 0.435 4.775 4.340 -0.000 0.000 0.253 40 L C 2.001 178.838 176.870 -0.055 0.000 1.143 40 L CA -0.834 53.977 54.840 -0.049 0.000 0.804 40 L CB 0.582 42.665 42.059 0.039 0.000 1.214 40 L HN 0.928 nan 8.230 nan 0.000 0.476 41 K N 0.098 120.463 120.400 -0.059 0.000 2.209 41 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 41 K C 0.409 176.976 176.600 -0.056 0.000 1.048 41 K CA 1.684 57.938 56.287 -0.056 0.000 0.940 41 K CB -0.268 32.199 32.500 -0.055 0.000 0.729 41 K HN 0.692 nan 8.250 nan 0.000 0.451 42 N N 0.876 119.541 118.700 -0.060 0.000 2.328 42 N HA 0.014 4.754 4.740 -0.000 0.000 0.247 42 N C -0.627 174.821 175.510 -0.103 0.000 1.165 42 N CA -0.104 52.896 53.050 -0.084 0.000 0.873 42 N CB 0.867 39.298 38.487 -0.092 0.000 1.125 42 N HN 0.319 nan 8.380 nan 0.000 0.513 43 T N -2.719 111.794 114.554 -0.068 0.000 2.883 43 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 43 T C -0.167 174.520 174.700 -0.021 0.000 1.117 43 T CA -0.936 61.130 62.100 -0.057 0.000 1.006 43 T CB 1.252 70.125 68.868 0.008 0.000 1.191 43 T HN -0.024 nan 8.240 nan 0.000 0.508 44 L N 1.522 122.745 121.223 0.000 0.000 2.600 44 L HA 0.485 4.825 4.340 -0.000 0.000 0.221 44 L C 1.215 178.160 176.870 0.125 0.000 1.197 44 L CA -1.162 53.711 54.840 0.054 0.000 0.838 44 L CB 0.326 42.427 42.059 0.070 0.000 1.474 44 L HN 0.991 nan 8.230 nan 0.000 0.514 45 S N -0.847 114.949 115.700 0.159 0.000 2.562 45 S HA 0.225 4.695 4.470 -0.000 0.000 0.281 45 S C 0.527 175.345 174.600 0.363 0.000 1.333 45 S CA -0.444 57.882 58.200 0.210 0.000 1.052 45 S CB 0.739 64.040 63.200 0.167 0.000 0.884 45 S HN 0.457 nan 8.310 nan 0.000 0.506 46 I N 1.368 122.182 120.570 0.407 0.000 3.039 46 I HA 0.147 4.317 4.170 -0.000 0.000 0.270 46 I C -0.216 176.127 176.117 0.376 0.000 1.150 46 I CA 0.223 61.841 61.300 0.530 0.000 1.448 46 I CB 0.346 38.716 38.000 0.618 0.000 1.197 46 I HN 0.417 nan 8.210 nan 0.000 0.450 47 V N 1.376 121.521 119.914 0.386 0.000 2.495 47 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 47 V C -0.189 176.017 176.094 0.186 0.000 1.031 47 V CA -0.371 62.089 62.300 0.267 0.000 0.871 47 V CB 1.489 33.566 31.823 0.423 0.000 0.988 47 V HN 0.390 nan 8.190 nan 0.000 0.432 51 N N 2.937 121.635 118.700 -0.003 0.000 2.707 51 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 51 N C 0.613 176.117 175.510 -0.011 0.000 0.998 51 N CA 1.974 55.017 53.050 -0.012 0.000 0.751 51 N CB -1.335 37.145 38.487 -0.012 0.000 0.920 51 N HN 1.103 nan 8.380 nan 0.000 0.539 52 G N -2.565 106.231 108.800 -0.007 0.000 2.148 52 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 52 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 52 G C 0.707 175.602 174.900 -0.009 0.000 0.981 52 G CA 0.863 45.959 45.100 -0.007 0.000 0.670 52 G HN 0.911 nan 8.290 nan 0.000 0.528 53 G N -0.682 108.112 108.800 -0.009 0.000 2.611 53 G HA2 0.487 4.447 3.960 -0.000 0.000 0.273 53 G HA3 0.487 4.447 3.960 -0.000 0.000 0.273 53 G C 0.317 175.205 174.900 -0.020 0.000 1.305 53 G CA -0.423 44.667 45.100 -0.016 0.000 1.010 53 G HN 0.301 nan 8.290 nan 0.000 0.509 54 K N 0.416 120.796 120.400 -0.032 0.000 2.202 54 K HA 0.235 4.555 4.320 -0.000 0.000 0.264 54 K C -2.209 174.361 176.600 -0.051 0.000 1.010 54 K CA -1.218 55.041 56.287 -0.046 0.000 0.940 54 K CB 0.884 33.349 32.500 -0.057 0.000 0.983 54 K HN 0.179 nan 8.250 nan 0.000 0.475 55 P HA 0.072 nan 4.420 nan 0.000 0.268 55 P C -0.338 176.910 177.300 -0.087 0.000 1.204 55 P CA -0.055 63.012 63.100 -0.055 0.000 0.768 55 P CB 0.541 32.198 31.700 -0.071 0.000 0.842 56 G N 0.558 109.306 108.800 -0.087 0.000 2.461 56 G HA2 0.593 4.553 3.960 -0.000 0.000 0.323 56 G HA3 0.593 4.553 3.960 -0.000 0.000 0.323 56 G C -0.976 173.789 174.900 -0.225 0.000 1.229 56 G CA -0.270 44.739 45.100 -0.152 0.000 0.941 56 G HN 0.539 nan 8.290 nan 0.000 0.477 57 T N -0.346 114.010 114.554 -0.329 0.000 2.618 57 T HA 0.645 4.995 4.350 -0.000 0.000 0.293 57 T C -1.465 172.830 174.700 -0.674 0.000 1.093 57 T CA -0.480 61.337 62.100 -0.472 0.000 1.061 57 T CB 0.688 69.409 68.868 -0.244 0.000 1.498 57 T HN 0.311 nan 8.240 nan 0.000 0.494 58 Y N 1.163 121.164 120.300 -0.498 0.000 2.534 58 Y HA 0.383 4.933 4.550 -0.000 0.000 0.329 58 Y C 1.863 177.369 175.900 -0.657 0.000 1.154 58 Y CA -0.632 57.110 58.100 -0.596 0.000 1.192 58 Y CB 0.975 38.992 38.460 -0.739 0.000 1.275 58 Y HN 0.864 nan 8.280 nan 0.000 0.491 59 E N 1.377 121.463 120.200 -0.189 0.000 2.284 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 59 E C 0.926 177.494 176.600 -0.053 0.000 1.008 59 E CA 2.221 58.576 56.400 -0.075 0.000 0.829 59 E CB -0.221 29.519 29.700 0.067 0.000 0.744 59 E HN 0.856 nan 8.360 nan 0.000 0.491 60 W N 0.187 121.531 121.300 0.073 0.000 3.114 60 W HA 0.392 5.052 4.660 -0.000 0.000 0.279 60 W C 0.739 177.230 176.519 -0.046 0.000 1.277 60 W CA -0.193 57.159 57.345 0.012 0.000 1.630 60 W CB -0.349 29.111 29.460 0.001 0.000 1.087 60 W HN -0.056 nan 8.180 nan 0.000 0.637 61 S N 0.474 115.945 115.700 -0.382 0.000 2.745 61 S HA 0.525 4.995 4.470 -0.000 0.000 0.292 61 S C -0.422 174.066 174.600 -0.186 0.000 1.133 61 S CA -0.646 57.335 58.200 -0.365 0.000 0.998 61 S CB 0.538 63.281 63.200 -0.762 0.000 1.087 61 S HN -0.016 nan 8.310 nan 0.000 0.551 62 F N 2.073 122.025 119.950 0.003 0.000 2.602 62 F HA 0.254 4.781 4.527 -0.000 0.000 0.367 62 F C -1.709 174.106 175.800 0.024 0.000 1.126 62 F CA -1.582 56.461 58.000 0.072 0.000 1.321 62 F CB -0.927 38.206 39.000 0.222 0.000 1.094 62 F HN 0.350 nan 8.300 nan 0.000 0.594 63 P HA 0.089 nan 4.420 nan 0.000 0.262 63 P C -0.825 176.431 177.300 -0.073 0.000 1.182 63 P CA -0.063 63.050 63.100 0.021 0.000 0.761 63 P CB 0.325 32.024 31.700 -0.002 0.000 0.795 64 A N 3.343 126.046 122.820 -0.195 0.000 2.438 64 A HA 0.138 4.458 4.320 -0.000 0.000 0.280 64 A C 0.466 177.643 177.584 -0.679 0.000 1.160 64 A CA 0.026 51.805 52.037 -0.430 0.000 0.821 64 A CB -0.791 18.083 19.000 -0.210 0.000 1.101 64 A HN 0.506 nan 8.150 nan 0.000 0.515 65 N N 2.096 119.932 118.700 -1.439 0.000 2.437 65 N HA 0.103 4.843 4.740 -0.000 0.000 0.259 65 N C 0.654 175.634 175.510 -0.883 0.000 0.983 65 N CA -0.279 52.082 53.050 -1.148 0.000 0.937 65 N CB 1.171 38.922 38.487 -1.226 0.000 1.122 65 N HN 0.706 nan 8.380 nan 0.000 0.499 66 E N 1.582 121.536 120.200 -0.410 0.000 2.265 66 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 66 E C 0.668 177.212 176.600 -0.092 0.000 0.996 66 E CA 0.992 57.279 56.400 -0.189 0.000 0.832 66 E CB 0.241 29.872 29.700 -0.114 0.000 0.756 66 E HN 0.741 nan 8.360 nan 0.000 0.491 67 S N -0.437 115.193 115.700 -0.116 0.000 2.562 67 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 67 S C 0.188 174.896 174.600 0.180 0.000 0.975 67 S CA -0.376 57.836 58.200 0.021 0.000 0.918 67 S CB -0.208 63.003 63.200 0.019 0.000 0.772 67 S HN 0.180 nan 8.310 nan 0.000 0.531 68 W N 3.521 124.865 121.300 0.073 0.000 2.223 68 W HA 0.254 4.914 4.660 -0.000 0.000 0.334 68 W C -1.654 174.933 176.519 0.114 0.000 1.334 68 W CA -2.576 54.832 57.345 0.104 0.000 1.246 68 W CB -0.414 29.145 29.460 0.164 0.000 1.184 68 W HN 0.135 nan 8.180 nan 0.000 0.563 69 P HA -0.226 nan 4.420 nan 0.000 0.216 69 P C 0.861 178.275 177.300 0.190 0.000 1.150 69 P CA 2.084 65.287 63.100 0.172 0.000 0.837 69 P CB 0.408 32.150 31.700 0.069 0.000 0.786 70 E N 0.353 120.727 120.200 0.289 0.000 2.085 70 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 70 E C 2.236 179.109 176.600 0.455 0.000 0.994 70 E CA 1.104 57.746 56.400 0.402 0.000 0.801 70 E CB -1.265 28.783 29.700 0.581 0.000 0.743 70 E HN 0.326 nan 8.360 nan 0.000 0.453 71 I N 0.721 121.556 120.570 0.442 0.000 2.286 71 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 71 I C 2.238 178.478 176.117 0.205 0.000 1.104 71 I CA 0.858 62.354 61.300 0.326 0.000 1.397 71 I CB -0.372 37.786 38.000 0.265 0.000 1.072 71 I HN 0.090 nan 8.210 nan 0.000 0.417 72 Q N 0.386 120.294 119.800 0.181 0.000 2.096 72 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 72 Q C 2.205 178.262 176.000 0.095 0.000 0.982 72 Q CA 1.791 57.662 55.803 0.113 0.000 0.850 72 Q CB -0.651 28.148 28.738 0.102 0.000 0.901 72 Q HN 0.461 nan 8.270 nan 0.000 0.422 73 F N 1.340 121.253 119.950 -0.062 0.000 2.161 73 F HA -0.178 4.349 4.527 0.000 0.000 0.300 73 F C 1.999 177.714 175.800 -0.142 0.000 1.089 73 F CA 0.984 58.866 58.000 -0.198 0.000 1.282 73 F CB -0.221 38.520 39.000 -0.431 0.000 1.010 73 F HN -0.028 nan 8.300 nan 0.000 0.485 74 L N -0.533 120.685 121.223 -0.008 0.000 2.046 74 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 74 L C 2.440 179.285 176.870 -0.040 0.000 1.077 74 L CA 1.201 56.034 54.840 -0.011 0.000 0.747 74 L CB -0.793 41.363 42.059 0.162 0.000 0.896 74 L HN 0.194 nan 8.230 nan 0.000 0.432 75 L N -0.811 120.409 121.223 -0.005 0.000 2.093 75 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 75 L C 2.684 179.540 176.870 -0.024 0.000 1.085 75 L CA 1.001 55.841 54.840 -0.000 0.000 0.755 75 L CB -0.515 41.555 42.059 0.018 0.000 0.904 75 L HN 0.351 nan 8.230 nan 0.000 0.435 76 Q N 0.356 120.115 119.800 -0.068 0.000 2.096 76 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 76 Q C 1.971 177.921 176.000 -0.085 0.000 0.982 76 Q CA 1.577 57.330 55.803 -0.083 0.000 0.850 76 Q CB 0.053 28.713 28.738 -0.128 0.000 0.901 76 Q HN 0.512 nan 8.270 nan 0.000 0.422 77 N N 0.203 118.783 118.700 -0.201 0.000 2.331 77 N HA -0.145 4.595 4.740 -0.000 0.000 0.180 77 N C 1.738 177.318 175.510 0.118 0.000 1.019 77 N CA 0.814 53.835 53.050 -0.048 0.000 0.881 77 N CB -0.143 38.232 38.487 -0.186 0.000 0.972 77 N HN 0.229 nan 8.380 nan 0.000 0.435 78 R N 1.679 122.210 120.500 0.051 0.000 2.091 78 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 78 R C 1.651 177.997 176.300 0.078 0.000 1.136 78 R CA 1.573 57.709 56.100 0.060 0.000 0.959 78 R CB 0.052 30.370 30.300 0.030 0.000 0.856 78 R HN 0.292 nan 8.270 nan 0.000 0.437 79 E N -0.650 119.604 120.200 0.090 0.000 2.072 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 79 E C 1.702 178.404 176.600 0.170 0.000 0.982 79 E CA 1.204 57.667 56.400 0.104 0.000 0.803 79 E CB -0.256 29.499 29.700 0.091 0.000 0.755 79 E HN 0.311 nan 8.360 nan 0.000 0.453 80 F N 1.434 121.429 119.950 0.074 0.000 2.075 80 F HA -0.219 4.308 4.527 0.000 0.000 0.297 80 F C 2.059 177.983 175.800 0.207 0.000 1.113 80 F CA 1.188 59.276 58.000 0.146 0.000 1.218 80 F CB -0.306 38.772 39.000 0.131 0.000 0.984 80 F HN -0.208 nan 8.300 nan 0.000 0.472 81 V N 0.459 120.459 119.914 0.142 0.000 2.515 81 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 81 V C 2.665 178.757 176.094 -0.003 0.000 1.058 81 V CA 1.783 64.115 62.300 0.053 0.000 1.064 81 V CB -1.179 30.723 31.823 0.132 0.000 0.675 81 V HN 0.602 nan 8.190 nan 0.000 0.461 82 S N 0.129 115.839 115.700 0.016 0.000 2.368 82 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 82 S C 2.059 176.674 174.600 0.024 0.000 1.029 82 S CA 1.720 59.925 58.200 0.009 0.000 0.988 82 S CB -0.374 62.831 63.200 0.008 0.000 0.838 82 S HN 0.600 nan 8.310 nan 0.000 0.462 83 K N -0.210 120.200 120.400 0.016 0.000 2.001 83 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 83 K C 2.186 178.741 176.600 -0.075 0.000 1.048 83 K CA 1.464 57.768 56.287 0.028 0.000 0.932 83 K CB -0.594 31.964 32.500 0.097 0.000 0.715 83 K HN 0.429 nan 8.250 nan 0.000 0.437 84 Y N 1.078 121.062 120.300 -0.526 0.000 2.040 84 Y HA -0.349 4.201 4.550 -0.000 0.000 0.275 84 Y C 2.126 177.690 175.900 -0.560 0.000 1.171 84 Y CA 1.879 59.319 58.100 -1.101 0.000 1.123 84 Y CB -1.300 36.495 38.460 -1.109 0.000 0.963 84 Y HN 0.208 nan 8.280 nan 0.000 0.493 85 Y N 0.246 120.329 120.300 -0.361 0.000 2.128 85 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 85 Y C 2.688 178.489 175.900 -0.165 0.000 1.154 85 Y CA 2.432 60.355 58.100 -0.295 0.000 1.149 85 Y CB -0.837 37.507 38.460 -0.193 0.000 0.976 85 Y HN 0.200 nan 8.280 nan 0.000 0.505 86 A N 0.207 123.090 122.820 0.105 0.000 1.892 86 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 86 A C 1.782 179.363 177.584 -0.004 0.000 1.188 86 A CA 2.279 54.363 52.037 0.078 0.000 0.631 86 A CB -0.881 18.160 19.000 0.067 0.000 0.822 86 A HN 0.706 nan 8.150 nan 0.000 0.447 87 D N -1.671 118.712 120.400 -0.028 0.000 2.398 87 D HA 0.156 4.796 4.640 -0.000 0.000 0.210 87 D C 1.132 177.406 176.300 -0.043 0.000 1.094 87 D CA 0.660 54.653 54.000 -0.011 0.000 0.839 87 D CB 0.149 40.985 40.800 0.060 0.000 0.963 87 D HN 0.246 nan 8.370 nan 0.000 0.506 88 V N -0.054 119.782 119.914 -0.130 0.000 2.911 88 V HA 0.105 4.225 4.120 -0.000 0.000 0.237 88 V C 0.882 176.820 176.094 -0.260 0.000 1.156 88 V CA 0.194 62.413 62.300 -0.135 0.000 1.180 88 V CB 1.089 32.878 31.823 -0.057 0.000 0.932 88 V HN -0.004 nan 8.190 nan 0.000 0.483 89 V N 1.466 121.103 119.914 -0.461 0.000 2.408 89 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 89 V C 0.390 176.270 176.094 -0.357 0.000 1.047 89 V CA 0.214 62.139 62.300 -0.625 0.000 0.937 89 V CB 0.938 32.025 31.823 -1.226 0.000 0.999 89 V HN 0.516 nan 8.190 nan 0.000 0.472 90 Q N 2.213 121.861 119.800 -0.254 0.000 2.135 90 Q HA 0.268 4.608 4.340 -0.000 0.000 0.222 90 Q C 0.258 176.234 176.000 -0.040 0.000 0.808 90 Q CA 0.059 55.791 55.803 -0.118 0.000 1.049 90 Q CB 1.515 30.185 28.738 -0.113 0.000 1.168 90 Q HN 0.783 nan 8.270 nan 0.000 0.483 91 T N 0.858 115.416 114.554 0.008 0.000 3.041 91 T HA 0.369 4.719 4.350 -0.000 0.000 0.321 91 T C -2.873 172.026 174.700 0.331 0.000 1.184 91 T CA -2.083 60.103 62.100 0.143 0.000 1.050 91 T CB 1.179 70.136 68.868 0.147 0.000 1.159 91 T HN -0.180 nan 8.240 nan 0.000 0.469 92 P HA 0.471 nan 4.420 nan 0.000 0.264 92 P C 0.059 177.503 177.300 0.240 0.000 1.183 92 P CA 0.454 63.708 63.100 0.258 0.000 0.763 92 P CB 0.405 32.185 31.700 0.135 0.000 0.807 93 G N 1.121 109.989 108.800 0.113 0.000 2.328 93 G HA2 0.172 4.132 3.960 -0.000 0.000 0.299 93 G HA3 0.172 4.132 3.960 -0.000 0.000 0.299 93 G C -1.898 172.695 174.900 -0.512 0.000 1.435 93 G CA -0.733 44.070 45.100 -0.494 0.000 0.865 93 G HN 0.550 nan 8.290 nan 0.000 0.601 94 E N -0.270 119.568 120.200 -0.603 0.000 2.167 94 E HA 0.498 4.848 4.350 -0.000 0.000 0.284 94 E C -0.792 175.671 176.600 -0.228 0.000 1.016 94 E CA -0.711 55.523 56.400 -0.276 0.000 0.817 94 E CB 1.209 30.787 29.700 -0.204 0.000 1.080 94 E HN 0.441 nan 8.360 nan 0.000 0.397 95 L N 5.793 127.089 121.223 0.121 0.000 2.275 95 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 95 L C -1.410 175.502 176.870 0.070 0.000 1.046 95 L CA -0.521 54.430 54.840 0.184 0.000 0.805 95 L CB 1.494 43.700 42.059 0.244 0.000 1.193 95 L HN 0.338 nan 8.230 nan 0.000 0.426 96 V N 5.740 125.689 119.914 0.058 0.000 2.487 96 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 96 V C -0.384 175.754 176.094 0.074 0.000 1.028 96 V CA -0.794 61.539 62.300 0.055 0.000 0.860 96 V CB 1.760 33.600 31.823 0.028 0.000 0.991 96 V HN 0.492 nan 8.190 nan 0.000 0.427 97 V N 4.002 123.970 119.914 0.090 0.000 2.398 97 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 97 V C -0.096 176.018 176.094 0.034 0.000 1.026 97 V CA -0.405 61.909 62.300 0.023 0.000 0.868 97 V CB 1.596 33.515 31.823 0.159 0.000 0.982 97 V HN 1.001 nan 8.190 nan 0.000 0.443 98 E N 3.750 123.907 120.200 -0.072 0.000 2.216 98 E HA 0.450 4.800 4.350 -0.000 0.000 0.260 98 E C -1.786 174.823 176.600 0.014 0.000 0.880 98 E CA -0.608 55.825 56.400 0.054 0.000 0.765 98 E CB 1.278 31.010 29.700 0.053 0.000 1.174 98 E HN 0.653 nan 8.360 nan 0.000 0.417 99 Y N 2.858 123.280 120.300 0.203 0.000 2.326 99 Y HA 0.381 4.931 4.550 0.000 0.000 0.337 99 Y C 0.399 176.440 175.900 0.235 0.000 1.023 99 Y CA -0.842 57.406 58.100 0.247 0.000 1.143 99 Y CB 1.181 39.865 38.460 0.373 0.000 1.183 99 Y HN 0.247 nan 8.280 nan 0.000 0.485 100 R N 3.014 123.677 120.500 0.272 0.000 2.215 100 R HA 0.487 4.827 4.340 -0.000 0.000 0.336 100 R C -1.494 174.900 176.300 0.158 0.000 0.996 100 R CA -0.407 55.790 56.100 0.162 0.000 0.847 100 R CB 0.694 31.035 30.300 0.069 0.000 1.127 100 R HN 0.630 nan 8.270 nan 0.000 0.465 101 c N 5.360 124.047 118.600 0.144 0.000 2.316 101 c HA 0.357 4.927 4.570 -0.000 0.000 0.324 101 c C -2.235 171.775 174.090 -0.133 0.000 1.226 101 c CA -2.148 54.242 56.329 0.101 0.000 1.450 101 c CB 1.220 43.943 42.510 0.356 0.000 2.123 101 c HN 0.557 nan 8.230 nan 0.000 0.454 102 P HA 0.184 nan 4.420 nan 0.000 0.268 102 P C -0.327 176.643 177.300 -0.550 0.000 1.204 102 P CA 0.215 63.157 63.100 -0.263 0.000 0.768 102 P CB 0.565 32.163 31.700 -0.169 0.000 0.842 103 V N 2.723 122.346 119.914 -0.485 0.000 2.628 103 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 103 V C -2.043 173.893 176.094 -0.264 0.000 1.045 103 V CA -2.286 59.660 62.300 -0.589 0.000 0.905 103 V CB 1.966 33.511 31.823 -0.463 0.000 0.997 103 V HN 0.414 nan 8.190 nan 0.000 0.436 104 P HA 0.116 nan 4.420 nan 0.000 0.255 104 P C 0.016 177.245 177.300 -0.118 0.000 1.248 104 P CA 0.119 63.139 63.100 -0.133 0.000 0.807 104 P CB 0.025 31.748 31.700 0.039 0.000 1.150 105 Q N 0.216 119.899 119.800 -0.195 0.000 2.553 105 Q HA 0.260 4.600 4.340 -0.000 0.000 0.221 105 Q C -0.747 175.176 176.000 -0.129 0.000 1.219 105 Q CA -0.566 55.187 55.803 -0.083 0.000 0.955 105 Q CB -0.397 28.297 28.738 -0.073 0.000 1.399 105 Q HN 0.053 nan 8.270 nan 0.000 0.551 106 F N 3.170 123.103 119.950 -0.028 0.000 2.783 106 F HA 0.020 4.547 4.527 -0.000 0.000 0.338 106 F C 0.580 176.367 175.800 -0.021 0.000 1.178 106 F CA -0.622 57.355 58.000 -0.039 0.000 1.343 106 F CB -0.089 38.855 39.000 -0.092 0.000 1.496 106 F HN 0.534 nan 8.300 nan 0.000 0.583 107 N N 0.588 119.333 118.700 0.075 0.000 2.807 107 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 107 N C -0.538 175.007 175.510 0.058 0.000 1.149 107 N CA -0.183 52.906 53.050 0.064 0.000 1.042 107 N CB -0.175 38.324 38.487 0.020 0.000 1.367 107 N HN 0.087 nan 8.380 nan 0.000 0.516 108 c N 0.954 119.631 118.600 0.128 0.000 2.539 108 c HA 0.390 4.960 4.570 -0.000 0.000 0.392 108 c C 1.116 175.273 174.090 0.111 0.000 1.269 108 c CA -0.330 56.098 56.329 0.165 0.000 2.250 108 c CB 0.507 43.203 42.510 0.310 0.000 2.584 108 c HN 0.558 nan 8.230 nan 0.000 0.589 109 T N 2.672 117.277 114.554 0.085 0.000 2.909 109 T HA 0.537 4.887 4.350 -0.000 0.000 0.286 109 T C -0.474 174.263 174.700 0.063 0.000 1.002 109 T CA -0.030 62.086 62.100 0.027 0.000 1.074 109 T CB 0.636 69.498 68.868 -0.010 0.000 0.984 109 T HN 0.598 nan 8.240 nan 0.000 0.495 110 I N 2.281 122.866 120.570 0.025 0.000 2.533 110 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 110 I C -0.783 175.322 176.117 -0.020 0.000 1.056 110 I CA -0.377 60.862 61.300 -0.102 0.000 1.057 110 I CB 1.793 39.641 38.000 -0.253 0.000 1.240 110 I HN 0.574 nan 8.210 nan 0.000 0.423 111 T N 4.986 119.484 114.554 -0.093 0.000 2.887 111 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 111 T C -0.886 173.744 174.700 -0.117 0.000 1.021 111 T CA -0.547 61.559 62.100 0.010 0.000 1.000 111 T CB 1.282 70.169 68.868 0.031 0.000 1.034 111 T HN 0.446 nan 8.240 nan 0.000 0.467 112 H N 1.779 120.909 119.070 0.099 0.000 2.529 112 H HA 0.526 5.082 4.556 -0.000 0.000 0.348 112 H C -0.303 175.080 175.328 0.092 0.000 1.079 112 H CA -0.781 55.348 56.048 0.134 0.000 1.198 112 H CB 1.993 31.876 29.762 0.201 0.000 1.521 112 H HN 0.279 nan 8.280 nan 0.000 0.514 113 R N 1.977 122.580 120.500 0.173 0.000 2.628 113 R HA 0.186 4.526 4.340 -0.000 0.000 0.288 113 R C -1.269 175.105 176.300 0.123 0.000 0.980 113 R CA -0.794 55.372 56.100 0.111 0.000 0.891 113 R CB 2.824 33.156 30.300 0.052 0.000 1.188 113 R HN 0.587 nan 8.270 nan 0.000 0.450 114 W N 4.987 126.207 121.300 -0.134 0.000 2.538 114 W HA 0.225 4.885 4.660 -0.000 0.000 0.322 114 W C -0.532 175.925 176.519 -0.103 0.000 1.028 114 W CA -0.623 56.605 57.345 -0.195 0.000 1.228 114 W CB 1.000 30.198 29.460 -0.436 0.000 1.356 114 W HN 0.557 nan 8.180 nan 0.000 0.452 115 K N 3.931 123.845 120.400 -0.810 0.000 3.035 115 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 115 K C 0.805 177.260 176.600 -0.242 0.000 1.024 115 K CA 1.481 57.427 56.287 -0.569 0.000 0.748 115 K CB -1.663 30.500 32.500 -0.561 0.000 1.247 115 K HN 1.140 nan 8.250 nan 0.000 0.482 116 G N -1.956 106.744 108.800 -0.167 0.000 2.205 116 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 116 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 116 G C 0.022 174.906 174.900 -0.027 0.000 0.980 116 G CA 1.073 46.126 45.100 -0.079 0.000 0.632 116 G HN 0.894 nan 8.290 nan 0.000 0.533 117 E N 0.693 120.889 120.200 -0.006 0.000 2.151 117 E HA 0.688 5.038 4.350 -0.000 0.000 0.275 117 E C 0.222 176.868 176.600 0.076 0.000 0.936 117 E CA 0.148 56.574 56.400 0.044 0.000 0.777 117 E CB 0.620 30.361 29.700 0.069 0.000 1.108 117 E HN 0.645 nan 8.360 nan 0.000 0.401 118 T N 2.681 117.280 114.554 0.075 0.000 2.829 118 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 118 T C 0.837 175.603 174.700 0.109 0.000 0.970 118 T CA 0.592 62.749 62.100 0.095 0.000 1.168 118 T CB -1.078 67.840 68.868 0.083 0.000 0.911 118 T HN 0.602 nan 8.240 nan 0.000 0.535 122 F N 2.857 122.866 119.950 0.098 0.000 2.671 122 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 122 F C 0.129 175.961 175.800 0.054 0.000 1.189 122 F CA -0.513 57.528 58.000 0.068 0.000 0.988 122 F CB 1.236 40.279 39.000 0.072 0.000 1.258 122 F HN 0.859 nan 8.300 nan 0.000 0.471 123 D N 3.118 123.213 120.400 -0.510 0.000 2.458 123 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 123 D C 1.531 177.417 176.300 -0.689 0.000 1.221 123 D CA 0.958 54.688 54.000 -0.450 0.000 0.985 123 D CB -0.336 40.341 40.800 -0.206 0.000 1.050 123 D HN 0.519 nan 8.370 nan 0.000 0.411 124 G N -0.693 107.793 108.800 -0.524 0.000 2.621 124 G HA2 0.388 4.348 3.960 -0.000 0.000 0.209 124 G HA3 0.388 4.348 3.960 -0.000 0.000 0.209 124 G C 1.303 176.037 174.900 -0.276 0.000 1.379 124 G CA 0.408 45.283 45.100 -0.374 0.000 0.766 124 G HN 0.461 nan 8.290 nan 0.000 0.599 125 A N -0.578 122.186 122.820 -0.094 0.000 2.197 125 A HA 0.588 4.908 4.320 -0.000 0.000 0.210 125 A C 0.598 178.296 177.584 0.190 0.000 1.180 125 A CA 0.056 52.143 52.037 0.084 0.000 0.846 125 A CB 0.034 19.065 19.000 0.052 0.000 0.884 125 A HN 0.285 nan 8.150 nan 0.000 0.487 126 I N 1.182 121.821 120.570 0.115 0.000 2.382 126 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 126 I C -0.614 175.681 176.117 0.297 0.000 1.002 126 I CA -0.395 61.006 61.300 0.168 0.000 1.135 126 I CB 1.786 39.831 38.000 0.074 0.000 1.288 126 I HN 0.204 nan 8.210 nan 0.000 0.448 127 Q N 4.826 124.828 119.800 0.336 0.000 2.304 127 Q HA 0.333 4.673 4.340 -0.000 0.000 0.260 127 Q C -0.621 175.468 176.000 0.148 0.000 0.965 127 Q CA 0.001 55.965 55.803 0.268 0.000 0.898 127 Q CB 1.171 29.981 28.738 0.120 0.000 1.196 127 Q HN 0.527 nan 8.270 nan 0.000 0.402 128 T N 3.383 118.019 114.554 0.137 0.000 2.824 128 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 128 T C -0.224 174.523 174.700 0.079 0.000 0.993 128 T CA -0.520 61.635 62.100 0.093 0.000 0.967 128 T CB 0.694 69.614 68.868 0.087 0.000 0.960 128 T HN 0.366 nan 8.240 nan 0.000 0.441 129 I N 2.706 123.311 120.570 0.059 0.000 2.404 129 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 129 I C 0.269 176.424 176.117 0.063 0.000 0.992 129 I CA -1.015 60.319 61.300 0.057 0.000 1.149 129 I CB 1.803 39.826 38.000 0.039 0.000 1.315 129 I HN 0.399 nan 8.210 nan 0.000 0.446 130 R N 4.080 124.629 120.500 0.080 0.000 2.297 130 R HA 0.305 4.645 4.340 -0.000 0.000 0.308 130 R C -0.491 175.860 176.300 0.085 0.000 1.029 130 R CA -0.185 55.962 56.100 0.079 0.000 0.929 130 R CB 1.037 31.390 30.300 0.087 0.000 1.046 130 R HN 0.594 nan 8.270 nan 0.000 0.461 131 S N 4.177 119.913 115.700 0.059 0.000 4.139 131 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 131 S C 0.409 175.034 174.600 0.042 0.000 1.390 131 S CA -0.389 57.835 58.200 0.039 0.000 0.885 131 S CB -0.031 63.180 63.200 0.018 0.000 1.560 131 S HN 0.566 nan 8.310 nan 0.000 0.449 132 V N -0.714 119.248 119.914 0.079 0.000 3.159 132 V HA 0.155 4.275 4.120 -0.000 0.000 0.333 132 V C 1.419 177.515 176.094 0.003 0.000 1.424 132 V CA -0.376 61.978 62.300 0.091 0.000 1.125 132 V CB -0.761 31.167 31.823 0.176 0.000 1.075 132 V HN 0.448 nan 8.190 nan 0.000 0.482 133 T N 2.065 116.528 114.554 -0.152 0.000 2.624 133 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 133 T C 1.555 175.873 174.700 -0.636 0.000 1.041 133 T CA 2.471 64.219 62.100 -0.586 0.000 1.159 133 T CB -0.531 68.132 68.868 -0.342 0.000 0.863 133 T HN 0.807 nan 8.240 nan 0.000 0.434 134 S N 1.280 116.796 115.700 -0.306 0.000 3.120 134 S HA 0.165 4.635 4.470 -0.000 0.000 0.259 134 S C 0.676 175.185 174.600 -0.151 0.000 1.191 134 S CA 0.023 58.093 58.200 -0.217 0.000 1.257 134 S CB -0.435 62.690 63.200 -0.126 0.000 0.964 134 S HN 0.567 nan 8.310 nan 0.000 0.473 135 E N -0.771 119.318 120.200 -0.185 0.000 2.633 135 E HA 0.135 4.485 4.350 -0.000 0.000 0.222 135 E C 0.442 177.050 176.600 0.014 0.000 0.899 135 E CA 0.004 56.392 56.400 -0.021 0.000 1.292 135 E CB 0.512 30.272 29.700 0.100 0.000 1.257 135 E HN 0.837 nan 8.360 nan 0.000 0.626 136 Y N -1.825 118.331 120.300 -0.241 0.000 2.425 136 Y HA 0.442 4.992 4.550 0.000 0.000 0.261 136 Y C 0.174 175.802 175.900 -0.455 0.000 1.084 136 Y CA -0.256 57.540 58.100 -0.507 0.000 1.248 136 Y CB 0.607 38.295 38.460 -1.288 0.000 1.270 136 Y HN -0.291 nan 8.280 nan 0.000 0.524 137 T N 0.321 114.465 114.554 -0.682 0.000 2.848 137 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 137 T C 0.916 175.425 174.700 -0.318 0.000 0.995 137 T CA 0.028 61.843 62.100 -0.475 0.000 0.970 137 T CB 1.645 70.181 68.868 -0.552 0.000 0.976 137 T HN 0.326 nan 8.240 nan 0.000 0.441 138 T N 0.343 114.775 114.554 -0.203 0.000 3.023 138 T HA 0.363 4.713 4.350 -0.000 0.000 0.266 138 T C 1.217 175.837 174.700 -0.133 0.000 1.093 138 T CA 1.183 63.197 62.100 -0.143 0.000 1.129 138 T CB -0.464 68.346 68.868 -0.097 0.000 0.899 138 T HN 0.873 nan 8.240 nan 0.000 0.491 139 K N 1.420 121.734 120.400 -0.143 0.000 2.273 139 K HA 0.551 4.871 4.320 -0.000 0.000 0.240 139 K C 0.067 176.594 176.600 -0.122 0.000 1.056 139 K CA -0.435 55.788 56.287 -0.107 0.000 0.910 139 K CB -0.067 32.386 32.500 -0.078 0.000 1.196 139 K HN 0.460 nan 8.250 nan 0.000 0.509 140 N N 0.043 118.693 118.700 -0.083 0.000 2.471 140 N HA 0.210 4.950 4.740 -0.000 0.000 0.288 140 N C 0.481 175.955 175.510 -0.060 0.000 1.220 140 N CA -0.517 52.487 53.050 -0.076 0.000 0.893 140 N CB 1.559 40.013 38.487 -0.055 0.000 1.256 140 N HN 0.606 nan 8.380 nan 0.000 0.534 141 E N 0.270 120.438 120.200 -0.054 0.000 2.331 141 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 141 E C 1.112 177.697 176.600 -0.025 0.000 1.008 141 E CA 0.935 57.314 56.400 -0.034 0.000 0.843 141 E CB -0.027 29.656 29.700 -0.029 0.000 0.761 141 E HN 0.555 nan 8.360 nan 0.000 0.507 142 D N -0.603 119.780 120.400 -0.030 0.000 2.224 142 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 142 D C 1.265 177.547 176.300 -0.030 0.000 0.965 142 D CA 1.110 55.090 54.000 -0.033 0.000 0.852 142 D CB -0.216 40.564 40.800 -0.034 0.000 0.947 142 D HN 0.072 nan 8.370 nan 0.000 0.494 143 T N 1.673 116.224 114.554 -0.006 0.000 2.701 143 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 143 T C 2.253 177.011 174.700 0.097 0.000 1.040 143 T CA 0.859 62.984 62.100 0.041 0.000 1.147 143 T CB -0.302 68.600 68.868 0.056 0.000 0.865 143 T HN 0.129 nan 8.240 nan 0.000 0.426 144 L N 0.796 122.069 121.223 0.084 0.000 1.971 144 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 144 L C 2.648 179.530 176.870 0.020 0.000 1.072 144 L CA 1.182 56.086 54.840 0.105 0.000 0.758 144 L CB -1.009 41.088 42.059 0.064 0.000 0.889 144 L HN 0.100 nan 8.230 nan 0.000 0.433 145 V N -0.033 119.857 119.914 -0.040 0.000 2.794 145 V HA -0.282 3.838 4.120 -0.000 0.000 0.260 145 V C 2.438 178.440 176.094 -0.154 0.000 1.103 145 V CA 1.564 63.811 62.300 -0.089 0.000 1.125 145 V CB -0.586 31.194 31.823 -0.071 0.000 0.702 145 V HN 0.395 nan 8.190 nan 0.000 0.494 146 K N -1.324 118.938 120.400 -0.231 0.000 2.283 146 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 146 K C 1.355 177.592 176.600 -0.604 0.000 1.048 146 K CA 1.423 57.432 56.287 -0.463 0.000 0.948 146 K CB -0.043 32.035 32.500 -0.704 0.000 0.742 146 K HN 0.611 nan 8.250 nan 0.000 0.458 147 Y N -1.076 119.120 120.300 -0.174 0.000 2.426 147 Y HA 0.166 4.716 4.550 -0.000 0.000 0.249 147 Y C 1.581 177.446 175.900 -0.058 0.000 1.103 147 Y CA -0.530 57.457 58.100 -0.187 0.000 1.256 147 Y CB 0.066 37.951 38.460 -0.957 0.000 1.208 147 Y HN -0.073 nan 8.280 nan 0.000 0.519 148 I N 1.501 122.038 120.570 -0.055 0.000 2.208 148 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 148 I C 2.288 178.503 176.117 0.163 0.000 1.097 148 I CA 1.677 62.930 61.300 -0.078 0.000 1.363 148 I CB 0.024 37.960 38.000 -0.106 0.000 1.051 148 I HN 0.197 nan 8.210 nan 0.000 0.413 149 R N 0.831 121.329 120.500 -0.004 0.000 2.275 149 R HA 0.251 4.591 4.340 -0.000 0.000 0.199 149 R C 1.248 177.563 176.300 0.026 0.000 0.989 149 R CA 0.633 56.670 56.100 -0.106 0.000 1.016 149 R CB -0.649 29.426 30.300 -0.374 0.000 0.918 149 R HN 0.437 nan 8.270 nan 0.000 0.473 150 G N 1.702 110.532 108.800 0.050 0.000 2.562 150 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.250 150 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.250 150 G C -0.402 174.259 174.900 -0.398 0.000 1.269 150 G CA -0.174 44.790 45.100 -0.227 0.000 0.919 150 G HN 0.143 nan 8.290 nan 0.000 0.574 151 L N 0.722 121.749 121.223 -0.327 0.000 2.399 151 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 151 L C 1.018 177.910 176.870 0.036 0.000 1.089 151 L CA -0.715 53.998 54.840 -0.211 0.000 0.802 151 L CB 0.908 42.806 42.059 -0.269 0.000 1.180 151 L HN 0.669 nan 8.230 nan 0.000 0.454 152 N N -0.293 118.413 118.700 0.010 0.000 2.492 152 N HA 0.049 4.789 4.740 -0.000 0.000 0.262 152 N C 0.527 176.052 175.510 0.025 0.000 1.202 152 N CA -0.302 52.763 53.050 0.024 0.000 0.926 152 N CB 1.124 39.609 38.487 -0.003 0.000 1.078 152 N HN 0.467 nan 8.380 nan 0.000 0.454 153 V N -0.447 119.422 119.914 -0.076 0.000 3.415 153 V HA 0.007 4.127 4.120 -0.000 0.000 0.325 153 V C 1.883 177.758 176.094 -0.365 0.000 1.313 153 V CA 0.389 62.475 62.300 -0.356 0.000 1.228 153 V CB -0.907 30.670 31.823 -0.411 0.000 1.131 153 V HN 0.878 nan 8.190 nan 0.000 0.433 154 T N -0.997 113.446 114.554 -0.185 0.000 2.737 154 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 154 T C 1.760 176.346 174.700 -0.191 0.000 1.040 154 T CA 2.023 64.031 62.100 -0.152 0.000 1.142 154 T CB -0.507 68.317 68.868 -0.073 0.000 0.861 154 T HN 0.414 nan 8.240 nan 0.000 0.456 155 L N 0.653 121.765 121.223 -0.185 0.000 2.127 155 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 155 L C 2.383 179.055 176.870 -0.331 0.000 1.089 155 L CA 1.353 56.088 54.840 -0.176 0.000 0.757 155 L CB -0.825 41.197 42.059 -0.060 0.000 0.899 155 L HN 0.419 nan 8.230 nan 0.000 0.434 156 L N -1.902 118.955 121.223 -0.610 0.000 2.084 156 L HA -0.099 4.241 4.340 -0.000 0.000 0.202 156 L C 2.444 178.826 176.870 -0.814 0.000 1.074 156 L CA 1.359 55.633 54.840 -0.944 0.000 0.757 156 L CB -1.229 39.882 42.059 -1.581 0.000 0.918 156 L HN 0.326 nan 8.230 nan 0.000 0.444 157 T N -3.509 110.706 114.554 -0.564 0.000 2.788 157 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 157 T C 1.480 176.098 174.700 -0.137 0.000 1.044 157 T CA 1.405 63.358 62.100 -0.245 0.000 1.139 157 T CB -0.442 68.355 68.868 -0.119 0.000 0.867 157 T HN 0.129 nan 8.240 nan 0.000 0.454 158 D N 1.932 122.246 120.400 -0.144 0.000 2.182 158 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 158 D C 1.379 177.639 176.300 -0.065 0.000 0.986 158 D CA 0.877 54.827 54.000 -0.082 0.000 0.847 158 D CB -0.227 40.529 40.800 -0.075 0.000 0.942 158 D HN 0.507 nan 8.370 nan 0.000 0.467 159 N N -0.452 118.188 118.700 -0.100 0.000 2.282 159 N HA 0.213 4.953 4.740 -0.000 0.000 0.240 159 N C 1.010 176.511 175.510 -0.014 0.000 1.182 159 N CA 0.047 53.066 53.050 -0.053 0.000 0.874 159 N CB 1.195 39.651 38.487 -0.052 0.000 1.126 159 N HN -0.008 nan 8.380 nan 0.000 0.516 160 A N 1.394 124.220 122.820 0.012 0.000 1.917 160 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 160 A C 2.236 179.955 177.584 0.225 0.000 1.182 160 A CA 1.378 53.529 52.037 0.190 0.000 0.633 160 A CB -0.010 19.142 19.000 0.253 0.000 0.819 160 A HN 0.020 nan 8.150 nan 0.000 0.448 161 K N -0.820 119.656 120.400 0.127 0.000 2.211 161 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 161 K C 2.367 179.037 176.600 0.117 0.000 1.052 161 K CA 1.028 57.383 56.287 0.114 0.000 0.973 161 K CB -0.390 32.149 32.500 0.066 0.000 0.766 161 K HN 0.427 nan 8.250 nan 0.000 0.466 162 S N 1.332 117.079 115.700 0.078 0.000 2.356 162 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 162 S C 2.036 176.703 174.600 0.112 0.000 1.032 162 S CA 0.913 59.147 58.200 0.057 0.000 1.005 162 S CB -0.137 63.069 63.200 0.009 0.000 0.867 162 S HN 0.173 nan 8.310 nan 0.000 0.449 163 I N 1.278 121.939 120.570 0.152 0.000 2.179 163 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 163 I C 2.613 178.932 176.117 0.336 0.000 1.088 163 I CA 1.723 63.182 61.300 0.265 0.000 1.357 163 I CB -0.485 37.686 38.000 0.285 0.000 1.051 163 I HN 0.446 nan 8.210 nan 0.000 0.409 164 E N 0.509 120.871 120.200 0.270 0.000 2.070 164 E HA -0.338 4.012 4.350 -0.000 0.000 0.197 164 E C 2.327 179.048 176.600 0.202 0.000 1.004 164 E CA 1.622 58.148 56.400 0.211 0.000 0.805 164 E CB -0.206 29.581 29.700 0.145 0.000 0.744 164 E HN 0.543 nan 8.360 nan 0.000 0.451 165 H N 0.703 119.831 119.070 0.097 0.000 2.326 165 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 165 H C 2.375 177.732 175.328 0.050 0.000 1.081 165 H CA 1.917 58.001 56.048 0.059 0.000 1.334 165 H CB -0.036 29.739 29.762 0.023 0.000 1.385 165 H HN 0.123 nan 8.280 nan 0.000 0.504 166 R N -0.331 120.223 120.500 0.090 0.000 2.083 166 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 166 R C 2.126 178.343 176.300 -0.139 0.000 1.137 166 R CA 2.134 58.181 56.100 -0.088 0.000 0.951 166 R CB -0.391 29.716 30.300 -0.321 0.000 0.851 166 R HN 0.306 nan 8.270 nan 0.000 0.434 167 W N -0.083 121.218 121.300 0.001 0.000 2.658 167 W HA 0.073 4.733 4.660 -0.000 0.000 0.263 167 W C 2.244 178.761 176.519 -0.004 0.000 1.274 167 W CA 0.933 58.290 57.345 0.019 0.000 1.343 167 W CB -0.081 29.395 29.460 0.027 0.000 1.106 167 W HN 0.066 nan 8.180 nan 0.000 0.615 168 T N 0.112 114.734 114.554 0.113 0.000 2.788 168 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 168 T C 1.518 176.185 174.700 -0.054 0.000 1.044 168 T CA 1.422 63.531 62.100 0.015 0.000 1.139 168 T CB -0.105 68.749 68.868 -0.024 0.000 0.867 168 T HN 0.019 nan 8.240 nan 0.000 0.454 169 E N 0.730 120.868 120.200 -0.102 0.000 2.112 169 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 169 E C 2.238 178.731 176.600 -0.178 0.000 0.979 169 E CA 0.493 56.833 56.400 -0.100 0.000 0.814 169 E CB -0.294 29.421 29.700 0.025 0.000 0.762 169 E HN 0.506 nan 8.360 nan 0.000 0.460 170 I N 0.545 120.988 120.570 -0.213 0.000 2.226 170 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 170 I C 2.726 178.814 176.117 -0.048 0.000 1.100 170 I CA 0.773 61.927 61.300 -0.243 0.000 1.374 170 I CB -0.271 37.450 38.000 -0.466 0.000 1.057 170 I HN 0.165 nan 8.210 nan 0.000 0.413 171 c N 1.331 119.930 118.600 -0.002 0.000 2.411 171 c HA -0.173 4.397 4.570 -0.000 0.000 0.279 171 c C 2.783 176.828 174.090 -0.075 0.000 1.288 171 c CA 1.235 57.567 56.329 0.004 0.000 1.764 171 c CB -0.912 41.625 42.510 0.046 0.000 1.974 171 c HN 0.377 nan 8.230 nan 0.000 0.498 172 K N 0.141 120.491 120.400 -0.082 0.000 2.076 172 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 172 K C 2.260 178.784 176.600 -0.126 0.000 1.051 172 K CA 1.065 57.297 56.287 -0.091 0.000 0.949 172 K CB -0.129 32.329 32.500 -0.070 0.000 0.726 172 K HN 0.482 nan 8.250 nan 0.000 0.443 173 K N 0.720 121.041 120.400 -0.132 0.000 2.147 173 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 173 K C 2.067 178.463 176.600 -0.340 0.000 1.049 173 K CA 0.899 57.115 56.287 -0.118 0.000 0.936 173 K CB -0.101 32.389 32.500 -0.017 0.000 0.722 173 K HN 0.046 nan 8.250 nan 0.000 0.446 174 L N 1.615 122.517 121.223 -0.536 0.000 2.044 174 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 174 L C 2.131 178.667 176.870 -0.557 0.000 1.075 174 L CA 1.778 56.013 54.840 -1.008 0.000 0.747 174 L CB -0.343 41.301 42.059 -0.690 0.000 0.903 174 L HN -0.055 nan 8.230 nan 0.000 0.435 175 K N -0.475 119.743 120.400 -0.303 0.000 2.063 175 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 175 K C 1.640 178.143 176.600 -0.160 0.000 1.048 175 K CA 1.924 58.103 56.287 -0.178 0.000 0.928 175 K CB -0.144 32.289 32.500 -0.112 0.000 0.713 175 K HN 0.423 nan 8.250 nan 0.000 0.442 176 D N 0.004 120.299 120.400 -0.175 0.000 2.149 176 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 176 D C 1.618 177.822 176.300 -0.160 0.000 0.972 176 D CA 1.129 55.051 54.000 -0.131 0.000 0.835 176 D CB -0.116 40.628 40.800 -0.094 0.000 0.966 176 D HN 0.265 nan 8.370 nan 0.000 0.476 177 A N 0.510 123.152 122.820 -0.296 0.000 2.067 177 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 177 A C 0.932 178.374 177.584 -0.235 0.000 1.158 177 A CA 0.578 52.416 52.037 -0.331 0.000 0.661 177 A CB -0.317 18.202 19.000 -0.801 0.000 0.801 177 A HN 0.071 nan 8.150 nan 0.000 0.452 178 D N 0.833 121.116 120.400 -0.195 0.000 2.398 178 D HA 0.169 4.809 4.640 -0.000 0.000 0.250 178 D C -0.108 176.191 176.300 -0.003 0.000 1.287 178 D CA 0.212 54.199 54.000 -0.022 0.000 0.992 178 D CB -0.267 40.568 40.800 0.058 0.000 1.071 178 D HN 0.257 nan 8.370 nan 0.000 0.514 179 R N 4.757 125.233 120.500 -0.041 0.000 2.487 179 R HA 0.204 4.544 4.340 -0.000 0.000 0.288 179 R C -1.869 174.327 176.300 -0.173 0.000 1.394 179 R CA -1.530 54.507 56.100 -0.105 0.000 1.155 179 R CB 1.580 31.836 30.300 -0.073 0.000 1.156 179 R HN 0.228 nan 8.270 nan 0.000 0.553 180 P HA -0.221 nan 4.420 nan 0.000 0.216 180 P C 0.436 177.636 177.300 -0.167 0.000 1.154 180 P CA 1.316 64.090 63.100 -0.543 0.000 0.865 180 P CB 0.312 31.398 31.700 -1.023 0.000 0.789 181 D N -1.041 119.272 120.400 -0.145 0.000 2.350 181 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 181 D C 0.785 177.084 176.300 -0.002 0.000 0.968 181 D CA 0.938 54.910 54.000 -0.045 0.000 0.894 181 D CB -0.346 40.409 40.800 -0.074 0.000 0.909 181 D HN 0.242 nan 8.370 nan 0.000 0.520 182 D N 0.015 120.396 120.400 -0.032 0.000 2.349 182 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 182 D C 0.476 176.742 176.300 -0.056 0.000 1.063 182 D CA -0.039 53.944 54.000 -0.029 0.000 0.847 182 D CB 0.174 40.959 40.800 -0.024 0.000 0.933 182 D HN 0.056 nan 8.370 nan 0.000 0.513 183 N N 0.845 119.485 118.700 -0.100 0.000 2.381 183 N HA 0.308 5.048 4.740 -0.000 0.000 0.254 183 N C 0.382 175.655 175.510 -0.396 0.000 1.264 183 N CA 0.100 52.975 53.050 -0.291 0.000 0.942 183 N CB 0.309 38.513 38.487 -0.472 0.000 1.190 183 N HN 0.095 nan 8.380 nan 0.000 0.495 184 Q N 0.754 120.258 119.800 -0.494 0.000 2.333 184 Q HA 0.476 4.816 4.340 -0.000 0.000 0.265 184 Q C -1.438 174.260 176.000 -0.504 0.000 0.989 184 Q CA -0.647 54.949 55.803 -0.346 0.000 0.842 184 Q CB 0.398 29.036 28.738 -0.167 0.000 1.262 184 Q HN 0.598 nan 8.270 nan 0.000 0.451 185 Y N 1.011 121.279 120.300 -0.054 0.000 2.352 185 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 185 Y C 0.788 176.660 175.900 -0.048 0.000 0.992 185 Y CA -0.508 57.561 58.100 -0.052 0.000 1.100 185 Y CB 2.689 41.118 38.460 -0.052 0.000 1.192 185 Y HN 0.722 nan 8.280 nan 0.000 0.458 186 T N 1.247 115.852 114.554 0.086 0.000 2.886 186 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 186 T C -1.583 173.137 174.700 0.034 0.000 1.012 186 T CA -0.779 61.344 62.100 0.039 0.000 0.982 186 T CB 1.619 70.492 68.868 0.008 0.000 1.018 186 T HN 0.446 nan 8.240 nan 0.000 0.451 187 L N 2.070 123.303 121.223 0.017 0.000 2.404 187 L HA 0.641 4.981 4.340 -0.000 0.000 0.272 187 L C -0.963 175.948 176.870 0.068 0.000 0.980 187 L CA -0.204 54.661 54.840 0.042 0.000 0.836 187 L CB 1.409 43.477 42.059 0.015 0.000 1.238 187 L HN 0.892 nan 8.230 nan 0.000 0.408 188 E N 3.116 123.416 120.200 0.167 0.000 2.308 188 E HA 0.371 4.721 4.350 -0.000 0.000 0.275 188 E C -1.457 175.303 176.600 0.266 0.000 0.890 188 E CA -0.782 55.742 56.400 0.207 0.000 0.754 188 E CB 2.303 32.068 29.700 0.109 0.000 1.207 188 E HN 0.643 nan 8.360 nan 0.000 0.426 189 D N 0.660 121.248 120.400 0.312 0.000 2.570 189 D HA 0.177 4.817 4.640 -0.000 0.000 0.266 189 D C 0.128 176.498 176.300 0.116 0.000 1.182 189 D CA -0.480 53.613 54.000 0.156 0.000 1.088 189 D CB 0.038 40.861 40.800 0.038 0.000 1.186 189 D HN 0.437 nan 8.370 nan 0.000 0.618 190 D N -1.726 118.715 120.400 0.069 0.000 2.699 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.239 190 D C 0.329 176.661 176.300 0.053 0.000 1.136 190 D CA 0.442 54.475 54.000 0.054 0.000 0.668 190 D CB -1.333 39.503 40.800 0.061 0.000 1.060 190 D HN 0.459 nan 8.370 nan 0.000 0.429 191 I N -0.538 120.063 120.570 0.052 0.000 2.810 191 I HA 0.034 4.204 4.170 -0.000 0.000 0.262 191 I C 1.218 177.350 176.117 0.025 0.000 1.131 191 I CA 0.179 61.509 61.300 0.050 0.000 1.453 191 I CB 0.126 38.174 38.000 0.079 0.000 1.161 191 I HN 0.129 nan 8.210 nan 0.000 0.444 192 L N 1.872 123.106 121.223 0.018 0.000 2.389 192 L HA 0.154 4.494 4.340 -0.000 0.000 0.265 192 L C 1.096 177.970 176.870 0.006 0.000 1.167 192 L CA 0.024 54.868 54.840 0.006 0.000 1.045 192 L CB 0.102 42.162 42.059 0.001 0.000 1.351 192 L HN 0.248 nan 8.230 nan 0.000 0.419 193 E N 0.369 120.574 120.200 0.007 0.000 2.110 193 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 193 E C 0.237 176.840 176.600 0.004 0.000 0.988 193 E CA 1.046 57.451 56.400 0.008 0.000 0.804 193 E CB 0.258 29.963 29.700 0.008 0.000 0.745 193 E HN 0.582 nan 8.360 nan 0.000 0.458 194 D N 0.645 121.045 120.400 0.001 0.000 2.587 194 D HA 0.084 4.724 4.640 -0.000 0.000 0.233 194 D C -0.713 175.586 176.300 -0.002 0.000 1.213 194 D CA 0.224 54.224 54.000 -0.001 0.000 0.827 194 D CB 0.082 40.881 40.800 -0.002 0.000 1.006 194 D HN -0.021 nan 8.370 nan 0.000 0.490 195 D N 0.012 120.411 120.400 -0.002 0.000 2.481 195 D HA 0.206 4.846 4.640 -0.000 0.000 0.244 195 D C 0.817 177.114 176.300 -0.004 0.000 1.057 195 D CA -0.572 53.426 54.000 -0.004 0.000 0.848 195 D CB 1.790 42.587 40.800 -0.005 0.000 1.388 195 D HN -0.201 nan 8.370 nan 0.000 0.475 196 I N 1.875 122.442 120.570 -0.005 0.000 2.927 196 I HA 0.069 4.239 4.170 -0.000 0.000 0.268 196 I C 1.223 177.336 176.117 -0.006 0.000 1.153 196 I CA 0.410 61.708 61.300 -0.004 0.000 1.459 196 I CB -0.163 37.835 38.000 -0.003 0.000 1.149 196 I HN 0.481 nan 8.210 nan 0.000 0.443 200 I N 1.360 121.938 120.570 0.013 0.000 2.436 200 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 200 I C -0.216 175.935 176.117 0.057 0.000 1.010 200 I CA -0.986 60.343 61.300 0.048 0.000 1.098 200 I CB 1.992 40.043 38.000 0.085 0.000 1.266 200 I HN 0.076 nan 8.210 nan 0.000 0.434 201 V N 6.749 126.687 119.914 0.040 0.000 2.385 201 V HA 0.155 4.275 4.120 -0.000 0.000 0.269 201 V C 0.217 176.349 176.094 0.064 0.000 1.043 201 V CA -0.321 62.012 62.300 0.055 0.000 0.906 201 V CB 1.280 33.113 31.823 0.018 0.000 0.995 201 V HN 0.704 nan 8.190 nan 0.000 0.467 202 Q N 4.746 124.583 119.800 0.061 0.000 2.314 202 Q HA 0.326 4.665 4.340 -0.000 0.000 0.259 202 Q C -0.953 174.986 176.000 -0.101 0.000 0.951 202 Q CA -0.412 55.327 55.803 -0.106 0.000 0.909 202 Q CB 1.459 30.182 28.738 -0.024 0.000 1.236 202 Q HN 0.775 nan 8.270 nan 0.000 0.444 203 c N 4.550 123.039 118.600 -0.184 0.000 2.295 203 c HA 0.538 5.108 4.570 -0.000 0.000 0.331 203 c C -0.303 173.692 174.090 -0.159 0.000 1.280 203 c CA -0.112 56.156 56.329 -0.101 0.000 1.746 203 c CB 0.991 43.475 42.510 -0.044 0.000 2.328 203 c HN 1.051 nan 8.230 nan 0.000 0.521 207 T N 1.300 115.793 114.554 -0.102 0.000 2.889 207 T HA 0.420 4.770 4.350 -0.000 0.000 0.315 207 T C -0.627 174.101 174.700 0.047 0.000 1.291 207 T CA -0.538 61.528 62.100 -0.058 0.000 1.028 207 T CB 1.860 70.667 68.868 -0.101 0.000 1.235 207 T HN 0.416 nan 8.240 nan 0.000 0.491 208 Q N 1.445 121.298 119.800 0.088 0.000 2.282 208 Q HA 0.247 4.587 4.340 -0.000 0.000 0.206 208 Q C 0.022 176.058 176.000 0.059 0.000 0.878 208 Q CA 0.189 56.084 55.803 0.154 0.000 0.944 208 Q CB 0.872 29.778 28.738 0.280 0.000 1.100 208 Q HN 0.422 nan 8.270 nan 0.000 0.509 209 V N 4.295 124.240 119.914 0.051 0.000 2.333 209 V HA 0.177 4.297 4.120 -0.000 0.000 0.274 209 V C -1.951 174.163 176.094 0.034 0.000 1.028 209 V CA -1.354 60.950 62.300 0.008 0.000 0.851 209 V CB 1.410 33.240 31.823 0.011 0.000 1.000 209 V HN 0.017 nan 8.190 nan 0.000 0.456 210 P HA 0.194 nan 4.420 nan 0.000 0.226 210 P C 0.075 177.341 177.300 -0.057 0.000 1.758 210 P CA -0.081 63.007 63.100 -0.019 0.000 0.896 210 P CB 0.131 31.843 31.700 0.020 0.000 1.784 211 L N 0.082 121.180 121.223 -0.209 0.000 2.475 211 L HA 0.194 4.534 4.340 -0.000 0.000 0.250 211 L C 1.204 177.698 176.870 -0.627 0.000 1.224 211 L CA -0.470 54.088 54.840 -0.471 0.000 0.821 211 L CB 0.175 41.833 42.059 -0.668 0.000 1.141 211 L HN -0.050 nan 8.230 nan 0.000 0.494 212 K N 0.483 120.564 120.400 -0.532 0.000 2.234 212 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 212 K C -1.574 174.685 176.600 -0.567 0.000 1.039 212 K CA -0.152 55.901 56.287 -0.390 0.000 0.928 212 K CB 0.738 33.117 32.500 -0.201 0.000 1.039 212 K HN 0.210 nan 8.250 nan 0.000 0.470 213 Y N 0.978 121.252 120.300 -0.044 0.000 2.409 213 Y HA 0.272 4.822 4.550 -0.000 0.000 0.343 213 Y C 0.363 176.277 175.900 0.024 0.000 0.973 213 Y CA -0.884 57.188 58.100 -0.047 0.000 1.064 213 Y CB 1.349 39.793 38.460 -0.027 0.000 1.207 213 Y HN 0.562 nan 8.280 nan 0.000 0.452 217 V N 2.949 122.748 119.914 -0.192 0.000 2.383 217 V HA 0.534 4.654 4.120 -0.000 0.000 0.275 217 V C -0.653 175.360 176.094 -0.135 0.000 1.036 217 V CA -0.644 61.612 62.300 -0.074 0.000 0.889 217 V CB 0.587 32.382 31.823 -0.046 0.000 0.985 217 V HN 0.843 nan 8.190 nan 0.000 0.459 218 W N 2.679 123.998 121.300 0.031 0.000 2.551 218 W HA 0.597 5.257 4.660 0.000 0.000 0.330 218 W C 0.846 177.378 176.519 0.022 0.000 1.063 218 W CA -0.420 56.942 57.345 0.028 0.000 1.222 218 W CB 1.734 31.213 29.460 0.032 0.000 1.349 218 W HN 0.673 nan 8.180 nan 0.000 0.536 219 S N 1.200 117.069 115.700 0.281 0.000 2.608 219 S HA 0.420 4.890 4.470 -0.000 0.000 0.261 219 S C 1.152 175.845 174.600 0.155 0.000 1.314 219 S CA -0.109 58.189 58.200 0.164 0.000 0.992 219 S CB 1.118 64.387 63.200 0.115 0.000 0.935 219 S HN 0.699 nan 8.310 nan 0.000 0.564 220 A N 1.924 124.796 122.820 0.086 0.000 1.873 220 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 220 A C 1.527 179.138 177.584 0.044 0.000 1.193 220 A CA 1.361 53.432 52.037 0.057 0.000 0.629 220 A CB -1.771 17.249 19.000 0.033 0.000 0.826 220 A HN 1.320 nan 8.150 nan 0.000 0.447 221 G N -0.739 108.090 108.800 0.048 0.000 2.398 221 G HA2 0.389 4.349 3.960 -0.000 0.000 0.246 221 G HA3 0.389 4.349 3.960 -0.000 0.000 0.246 221 G C 0.127 175.081 174.900 0.090 0.000 1.289 221 G CA -0.657 44.470 45.100 0.045 0.000 0.869 221 G HN 0.482 nan 8.290 nan 0.000 0.543 222 R N 1.863 122.388 120.500 0.042 0.000 4.556 222 R HA 0.090 4.430 4.340 -0.000 0.000 0.197 222 R C -0.079 176.382 176.300 0.267 0.000 1.791 222 R CA 0.029 56.188 56.100 0.098 0.000 1.526 222 R CB 0.196 30.281 30.300 -0.359 0.000 1.410 222 R HN 0.727 nan 8.270 nan 0.000 0.826 223 D N -1.878 118.678 120.400 0.260 0.000 2.500 223 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 223 D C 0.013 176.412 176.300 0.165 0.000 1.159 223 D CA -0.145 53.968 54.000 0.189 0.000 0.828 223 D CB 0.681 41.544 40.800 0.104 0.000 1.039 223 D HN -0.013 nan 8.370 nan 0.000 0.512 224 S N -0.245 115.569 115.700 0.190 0.000 2.548 224 S HA 0.687 5.157 4.470 -0.000 0.000 0.276 224 S C -1.400 173.212 174.600 0.020 0.000 1.129 224 S CA -0.855 57.394 58.200 0.082 0.000 0.931 224 S CB 1.579 64.814 63.200 0.059 0.000 1.068 224 S HN 0.405 nan 8.310 nan 0.000 0.480 225 R N 1.618 122.031 120.500 -0.145 0.000 2.680 225 R HA 0.850 5.190 4.340 -0.000 0.000 0.269 225 R C -1.556 174.590 176.300 -0.257 0.000 1.026 225 R CA -1.091 54.791 56.100 -0.363 0.000 0.889 225 R CB 1.212 30.947 30.300 -0.941 0.000 1.241 225 R HN 0.564 nan 8.270 nan 0.000 0.463 226 A N 3.467 126.140 122.820 -0.246 0.000 2.331 226 A HA 0.675 4.995 4.320 -0.000 0.000 0.320 226 A C -0.698 176.757 177.584 -0.215 0.000 1.138 226 A CA -0.949 50.988 52.037 -0.166 0.000 0.790 226 A CB 0.805 19.760 19.000 -0.075 0.000 1.206 226 A HN 0.665 nan 8.150 nan 0.000 0.470 227 I N 2.088 122.547 120.570 -0.186 0.000 2.362 227 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 227 I C 0.376 176.388 176.117 -0.175 0.000 0.994 227 I CA -0.228 60.932 61.300 -0.233 0.000 1.158 227 I CB 1.970 39.842 38.000 -0.213 0.000 1.315 227 I HN 0.704 nan 8.210 nan 0.000 0.451 228 A N 7.669 130.367 122.820 -0.203 0.000 2.331 228 A HA 0.820 5.140 4.320 -0.000 0.000 0.320 228 A C -0.800 176.699 177.584 -0.142 0.000 1.138 228 A CA -0.538 51.429 52.037 -0.117 0.000 0.790 228 A CB 0.987 19.950 19.000 -0.062 0.000 1.206 228 A HN 0.669 nan 8.150 nan 0.000 0.470 229 L N 2.099 123.287 121.223 -0.057 0.000 2.325 229 L HA 0.378 4.718 4.340 -0.000 0.000 0.279 229 L C 0.889 177.792 176.870 0.056 0.000 1.054 229 L CA -0.701 54.141 54.840 0.003 0.000 0.804 229 L CB 1.800 43.877 42.059 0.029 0.000 1.200 229 L HN 0.886 nan 8.230 nan 0.000 0.436 230 S N 1.670 117.437 115.700 0.111 0.000 2.596 230 S HA 0.317 4.787 4.470 -0.000 0.000 0.298 230 S C 0.046 174.706 174.600 0.101 0.000 1.255 230 S CA -0.782 57.513 58.200 0.159 0.000 1.083 230 S CB 0.500 63.871 63.200 0.285 0.000 0.837 230 S HN 0.661 nan 8.310 nan 0.000 0.499 231 A N 2.281 125.166 122.820 0.109 0.000 2.312 231 A HA 0.593 4.912 4.320 -0.000 0.000 0.328 231 A C -0.244 177.343 177.584 0.006 0.000 1.158 231 A CA -0.812 51.228 52.037 0.004 0.000 0.821 231 A CB 0.863 19.853 19.000 -0.017 0.000 1.170 231 A HN 0.802 nan 8.150 nan 0.000 0.490 232 D N 0.732 121.044 120.400 -0.146 0.000 2.454 232 D HA 0.399 5.039 4.640 -0.000 0.000 0.225 232 D C -1.175 175.014 176.300 -0.186 0.000 1.081 232 D CA 0.115 54.088 54.000 -0.045 0.000 0.864 232 D CB 0.173 40.968 40.800 -0.008 0.000 1.040 232 D HN 0.381 nan 8.370 nan 0.000 0.517 233 Y N 2.784 123.135 120.300 0.085 0.000 2.867 233 Y HA 0.260 4.810 4.550 -0.000 0.000 0.351 233 Y C 0.385 176.320 175.900 0.058 0.000 1.046 233 Y CA -0.136 58.000 58.100 0.061 0.000 1.520 233 Y CB -1.005 37.486 38.460 0.052 0.000 1.337 233 Y HN 0.465 nan 8.280 nan 0.000 0.525 234 Y N -1.333 119.048 120.300 0.135 0.000 2.861 234 Y HA 0.015 4.565 4.550 -0.000 0.000 0.091 234 Y C 1.036 176.985 175.900 0.081 0.000 1.957 234 Y CA 0.218 58.376 58.100 0.096 0.000 1.092 234 Y CB -2.408 36.093 38.460 0.069 0.000 1.742 234 Y HN 1.220 nan 8.280 nan 0.000 0.314 235 T N -0.309 114.297 114.554 0.086 0.000 3.803 235 T HA 0.249 4.599 4.350 -0.000 0.000 0.376 235 T C -0.275 174.481 174.700 0.095 0.000 0.761 235 T CA 2.197 64.265 62.100 -0.053 0.000 1.962 235 T CB -1.307 67.358 68.868 -0.339 0.000 1.780 235 T HN 2.867 nan 8.240 nan 0.000 0.771 236 D N -0.366 120.199 120.400 0.275 0.000 2.484 236 D HA 0.507 5.147 4.640 -0.000 0.000 0.206 236 D C -0.880 175.605 176.300 0.308 0.000 1.322 236 D CA -0.352 53.804 54.000 0.260 0.000 0.913 236 D CB 0.694 41.610 40.800 0.194 0.000 1.559 236 D HN 0.470 nan 8.370 nan 0.000 0.565 237 I N 2.693 123.427 120.570 0.272 0.000 2.390 237 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 237 I C -0.059 176.168 176.117 0.184 0.000 1.016 237 I CA -0.647 60.801 61.300 0.247 0.000 1.151 237 I CB 1.754 39.889 38.000 0.226 0.000 1.293 237 I HN 0.231 nan 8.210 nan 0.000 0.458 238 E N 6.440 126.778 120.200 0.229 0.000 2.133 238 E HA 0.582 4.932 4.350 -0.000 0.000 0.274 238 E C -1.477 175.199 176.600 0.127 0.000 0.930 238 E CA -0.623 55.873 56.400 0.160 0.000 0.770 238 E CB 1.544 31.361 29.700 0.196 0.000 1.104 238 E HN 0.410 nan 8.360 nan 0.000 0.403 239 V N 3.063 123.002 119.914 0.043 0.000 2.419 239 V HA 0.723 4.843 4.120 -0.000 0.000 0.287 239 V C -0.577 175.496 176.094 -0.035 0.000 1.017 239 V CA -0.702 61.605 62.300 0.012 0.000 0.844 239 V CB 1.045 32.850 31.823 -0.030 0.000 1.011 239 V HN 0.712 nan 8.190 nan 0.000 0.429 240 A N 3.034 125.831 122.820 -0.038 0.000 2.437 240 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 240 A C -0.671 176.794 177.584 -0.199 0.000 1.038 240 A CA -0.477 51.471 52.037 -0.148 0.000 0.708 240 A CB 2.207 21.165 19.000 -0.069 0.000 1.251 240 A HN 0.685 nan 8.150 nan 0.000 0.409 241 S N 0.713 116.180 115.700 -0.389 0.000 2.541 241 S HA 0.789 5.259 4.470 -0.000 0.000 0.280 241 S C -1.833 172.474 174.600 -0.489 0.000 1.112 241 S CA -0.274 57.754 58.200 -0.287 0.000 0.925 241 S CB 0.761 63.868 63.200 -0.156 0.000 1.067 241 S HN 0.524 nan 8.310 nan 0.000 0.479 242 Y N 2.939 123.228 120.300 -0.019 0.000 2.326 242 Y HA 0.598 5.148 4.550 0.000 0.000 0.329 242 Y C -0.526 175.360 175.900 -0.024 0.000 0.973 242 Y CA -0.874 57.219 58.100 -0.012 0.000 1.162 242 Y CB 1.471 39.926 38.460 -0.009 0.000 1.147 242 Y HN 0.463 nan 8.280 nan 0.000 0.456 243 L N 7.059 128.335 121.223 0.089 0.000 2.294 243 L HA 0.654 4.994 4.340 -0.000 0.000 0.283 243 L C -2.789 174.104 176.870 0.039 0.000 1.015 243 L CA -2.796 52.068 54.840 0.040 0.000 0.831 243 L CB 1.145 43.208 42.059 0.006 0.000 1.217 243 L HN 0.276 nan 8.230 nan 0.000 0.420 244 P HA 0.156 nan 4.420 nan 0.000 0.267 244 P C -1.191 176.109 177.300 0.000 0.000 1.209 244 P CA 0.117 63.225 63.100 0.013 0.000 0.763 244 P CB 1.135 32.840 31.700 0.009 0.000 0.816 245 V N 4.232 124.138 119.914 -0.014 0.000 2.841 245 V HA 0.355 4.475 4.120 -0.000 0.000 0.310 245 V C -0.659 175.416 176.094 -0.033 0.000 1.090 245 V CA -1.020 61.264 62.300 -0.027 0.000 0.930 245 V CB 2.173 33.962 31.823 -0.057 0.000 1.014 245 V HN 0.342 nan 8.190 nan 0.000 0.425 246 N N 4.350 123.034 118.700 -0.026 0.000 2.452 246 N HA 0.180 4.920 4.740 -0.000 0.000 0.266 246 N C 1.081 176.564 175.510 -0.045 0.000 1.209 246 N CA 0.195 53.229 53.050 -0.026 0.000 0.929 246 N CB 0.964 39.442 38.487 -0.015 0.000 1.063 246 N HN 0.586 nan 8.380 nan 0.000 0.472 247 R N 0.715 121.188 120.500 -0.045 0.000 2.211 247 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 247 R C 1.587 177.854 176.300 -0.055 0.000 1.144 247 R CA 1.475 57.540 56.100 -0.059 0.000 0.992 247 R CB -0.078 30.199 30.300 -0.039 0.000 0.869 247 R HN 0.592 nan 8.270 nan 0.000 0.462 248 S N -0.563 115.115 115.700 -0.036 0.000 2.558 248 S HA -0.005 4.465 4.470 -0.000 0.000 0.217 248 S C 1.267 175.851 174.600 -0.026 0.000 0.975 248 S CA 0.126 58.312 58.200 -0.025 0.000 0.912 248 S CB 0.419 63.611 63.200 -0.013 0.000 0.776 248 S HN 0.305 nan 8.310 nan 0.000 0.526 249 Q N -0.056 119.722 119.800 -0.037 0.000 2.135 249 Q HA 0.455 4.795 4.340 -0.000 0.000 0.222 249 Q C 1.072 177.038 176.000 -0.057 0.000 0.808 249 Q CA -0.169 55.616 55.803 -0.030 0.000 1.049 249 Q CB 0.296 29.026 28.738 -0.014 0.000 1.168 249 Q HN 0.565 nan 8.270 nan 0.000 0.483 250 I N 0.535 121.036 120.570 -0.113 0.000 2.394 250 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 250 I C 0.546 176.546 176.117 -0.194 0.000 1.136 250 I CA 0.352 61.505 61.300 -0.245 0.000 1.425 250 I CB 0.403 38.159 38.000 -0.407 0.000 1.079 250 I HN 0.197 nan 8.210 nan 0.000 0.425 251 L N 2.575 123.768 121.223 -0.050 0.000 2.540 251 L HA -0.015 4.325 4.340 -0.000 0.000 0.276 251 L C 0.508 177.422 176.870 0.073 0.000 1.212 251 L CA 0.539 55.419 54.840 0.068 0.000 0.893 251 L CB -0.363 41.733 42.059 0.060 0.000 1.138 251 L HN 0.440 nan 8.230 nan 0.000 0.491 252 N N 0.645 119.426 118.700 0.136 0.000 2.800 252 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 252 N C -0.212 175.365 175.510 0.112 0.000 1.078 252 N CA 1.273 54.389 53.050 0.110 0.000 0.804 252 N CB -1.985 36.539 38.487 0.062 0.000 1.135 252 N HN 0.988 nan 8.380 nan 0.000 0.565 253 T N -1.326 113.304 114.554 0.126 0.000 2.853 253 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 253 T C 0.714 175.528 174.700 0.190 0.000 0.978 253 T CA 0.194 62.377 62.100 0.138 0.000 1.152 253 T CB 1.146 70.061 68.868 0.078 0.000 0.914 253 T HN 0.314 nan 8.240 nan 0.000 0.539 254 T N 0.444 115.117 114.554 0.198 0.000 2.863 254 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 254 T C -0.247 174.586 174.700 0.221 0.000 1.009 254 T CA -1.060 61.152 62.100 0.186 0.000 0.989 254 T CB 1.191 70.147 68.868 0.146 0.000 1.004 254 T HN 0.955 nan 8.240 nan 0.000 0.455 255 c N 2.779 121.478 118.600 0.166 0.000 2.355 255 c HA 0.690 5.260 4.570 -0.000 0.000 0.332 255 c C -0.425 173.763 174.090 0.163 0.000 1.255 255 c CA -0.255 56.164 56.329 0.149 0.000 1.792 255 c CB -0.151 42.418 42.510 0.099 0.000 2.300 255 c HN 1.041 nan 8.230 nan 0.000 0.515 256 E N 4.780 125.096 120.200 0.194 0.000 2.255 256 E HA 0.497 4.847 4.350 -0.000 0.000 0.256 256 E C -1.179 175.541 176.600 0.200 0.000 0.887 256 E CA -0.099 56.428 56.400 0.212 0.000 0.782 256 E CB 1.481 31.357 29.700 0.294 0.000 1.214 256 E HN 0.650 nan 8.360 nan 0.000 0.417 257 I N 2.209 122.909 120.570 0.217 0.000 2.378 257 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 257 I C -0.156 176.106 176.117 0.242 0.000 0.992 257 I CA -0.430 61.016 61.300 0.244 0.000 1.154 257 I CB 1.939 40.131 38.000 0.319 0.000 1.315 257 I HN 0.298 nan 8.210 nan 0.000 0.448 258 T N 4.213 118.856 114.554 0.148 0.000 2.807 258 T HA 0.404 4.754 4.350 -0.000 0.000 0.279 258 T C -0.043 174.536 174.700 -0.202 0.000 0.993 258 T CA -0.650 61.439 62.100 -0.017 0.000 0.970 258 T CB 1.422 70.307 68.868 0.029 0.000 0.950 258 T HN 0.718 nan 8.240 nan 0.000 0.441 259 S N 1.398 116.708 115.700 -0.650 0.000 2.654 259 S HA 0.344 4.814 4.470 -0.000 0.000 0.283 259 S C 1.481 175.749 174.600 -0.553 0.000 1.180 259 S CA -0.409 57.311 58.200 -0.800 0.000 1.021 259 S CB 1.291 63.580 63.200 -1.519 0.000 1.018 259 S HN 0.664 nan 8.310 nan 0.000 0.532 260 S N 0.895 116.299 115.700 -0.494 0.000 2.547 260 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 260 S C 1.522 175.960 174.600 -0.270 0.000 0.980 260 S CA 0.685 58.692 58.200 -0.322 0.000 0.941 260 S CB -0.937 62.096 63.200 -0.278 0.000 0.763 260 S HN 1.044 nan 8.310 nan 0.000 0.532 261 S N -0.022 115.479 115.700 -0.332 0.000 2.593 261 S HA 0.507 4.977 4.470 -0.000 0.000 0.217 261 S C 1.538 176.050 174.600 -0.146 0.000 0.966 261 S CA 0.318 58.402 58.200 -0.193 0.000 0.914 261 S CB -0.220 62.921 63.200 -0.098 0.000 0.776 261 S HN 1.239 nan 8.310 nan 0.000 0.523 262 G N 1.075 109.738 108.800 -0.229 0.000 2.218 262 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 262 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 262 G C 0.005 174.905 174.900 -0.001 0.000 0.994 262 G CA -0.209 44.832 45.100 -0.099 0.000 0.637 262 G HN 0.740 nan 8.290 nan 0.000 0.505 263 W N 1.200 122.516 121.300 0.026 0.000 2.183 263 W HA 0.755 5.415 4.660 -0.000 0.000 0.348 263 W C -0.521 176.035 176.519 0.061 0.000 1.257 263 W CA 0.300 57.667 57.345 0.038 0.000 1.324 263 W CB 0.487 29.971 29.460 0.041 0.000 1.144 263 W HN 0.127 nan 8.180 nan 0.000 0.622 264 T N 1.482 116.339 114.554 0.505 0.000 2.886 264 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 264 T C -0.815 174.116 174.700 0.385 0.000 1.012 264 T CA -0.543 61.795 62.100 0.397 0.000 0.982 264 T CB 2.156 71.141 68.868 0.196 0.000 1.018 264 T HN 0.302 nan 8.240 nan 0.000 0.451 265 V N 3.974 124.110 119.914 0.370 0.000 2.384 265 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 265 V C -0.006 176.121 176.094 0.055 0.000 1.020 265 V CA -0.843 61.519 62.300 0.104 0.000 0.850 265 V CB 1.401 33.199 31.823 -0.042 0.000 0.987 265 V HN 0.697 nan 8.190 nan 0.000 0.436 266 R N 5.064 125.559 120.500 -0.009 0.000 2.407 266 R HA 0.777 5.117 4.340 -0.000 0.000 0.303 266 R C -1.289 174.980 176.300 -0.052 0.000 0.981 266 R CA -0.596 55.508 56.100 0.007 0.000 0.905 266 R CB 1.630 31.943 30.300 0.022 0.000 1.099 266 R HN 0.563 nan 8.270 nan 0.000 0.459 267 L N 2.801 124.017 121.223 -0.012 0.000 2.372 267 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 267 L C -0.202 176.684 176.870 0.028 0.000 0.988 267 L CA -0.605 54.220 54.840 -0.026 0.000 0.833 267 L CB 1.851 43.901 42.059 -0.017 0.000 1.236 267 L HN 0.430 nan 8.230 nan 0.000 0.410 268 R N 2.413 122.920 120.500 0.011 0.000 2.460 268 R HA 0.385 4.725 4.340 -0.000 0.000 0.303 268 R C -1.042 175.293 176.300 0.058 0.000 0.968 268 R CA -0.637 55.497 56.100 0.057 0.000 0.889 268 R CB 1.188 31.511 30.300 0.039 0.000 1.123 268 R HN 0.464 nan 8.270 nan 0.000 0.455 269 F N 4.536 124.497 119.950 0.019 0.000 2.541 269 F HA 0.069 4.596 4.527 0.000 0.000 0.347 269 F C 0.455 176.262 175.800 0.012 0.000 1.242 269 F CA 0.187 58.197 58.000 0.017 0.000 1.123 269 F CB 0.346 39.360 39.000 0.024 0.000 1.354 269 F HN 0.535 nan 8.300 nan 0.000 0.621 270 S N 2.248 117.969 115.700 0.035 0.000 2.645 270 S HA 0.178 4.648 4.470 -0.000 0.000 0.266 270 S C 1.167 175.817 174.600 0.083 0.000 1.258 270 S CA -0.693 57.534 58.200 0.045 0.000 0.990 270 S CB 1.265 64.450 63.200 -0.026 0.000 0.967 270 S HN 0.622 nan 8.310 nan 0.000 0.556 271 E N 0.701 120.938 120.200 0.061 0.000 2.070 271 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 271 E C 0.951 177.577 176.600 0.043 0.000 1.004 271 E CA 1.511 57.947 56.400 0.059 0.000 0.805 271 E CB -0.339 29.382 29.700 0.035 0.000 0.744 271 E HN 0.832 nan 8.360 nan 0.000 0.451 275 A N 1.210 124.078 122.820 0.079 0.000 2.729 275 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 275 A C 0.490 178.101 177.584 0.044 0.000 1.574 275 A CA 1.196 53.262 52.037 0.048 0.000 1.194 275 A CB -1.056 17.961 19.000 0.029 0.000 1.047 275 A HN 1.705 nan 8.150 nan 0.000 0.578 276 A N 1.903 124.756 122.820 0.054 0.000 1.943 276 A HA 0.446 4.766 4.320 -0.000 0.000 0.293 276 A C 0.085 177.700 177.584 0.052 0.000 1.143 276 A CA 0.217 52.283 52.037 0.049 0.000 0.916 276 A CB -0.320 18.712 19.000 0.055 0.000 1.297 276 A HN 1.002 nan 8.150 nan 0.000 0.372 277 S N 0.860 116.582 115.700 0.037 0.000 2.526 277 S HA 0.450 4.920 4.470 -0.000 0.000 0.247 277 S C 1.069 175.686 174.600 0.027 0.000 1.076 277 S CA 0.858 59.078 58.200 0.033 0.000 1.105 277 S CB -0.778 62.438 63.200 0.026 0.000 0.793 277 S HN 1.308 nan 8.310 nan 0.000 0.458 278 K N 0.000 120.418 120.400 0.030 0.000 2.780 278 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 278 K CA 0.000 56.301 56.287 0.024 0.000 0.838 278 K CB 0.000 32.514 32.500 0.024 0.000 1.064 278 K HN 0.000 nan 8.250 nan 0.000 0.543