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 2w2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQAIKCVVVG DVAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDSKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASY ENVRAKWFPE DATA SEQUENCE VRHHCPSTPI ILVGTKLDLR DDKDTIEKLK EKKLAPITYP QGLALAKEID DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 Q N 0.569 120.382 119.800 0.022 0.000 2.667 2 Q HA 0.079 4.415 4.340 -0.007 0.000 0.210 2 Q C -0.187 175.832 176.000 0.032 0.000 1.417 2 Q CA 0.350 56.169 55.803 0.025 0.000 0.607 2 Q CB -1.143 27.610 28.738 0.025 0.000 0.739 2 Q HN 2.008 nan 8.270 nan 0.000 0.315 3 A N 5.521 128.362 122.820 0.035 0.000 2.450 3 A HA 0.622 4.937 4.320 -0.007 0.000 0.255 3 A C 0.006 177.619 177.584 0.049 0.000 1.096 3 A CA -0.027 52.038 52.037 0.046 0.000 0.778 3 A CB 0.435 19.466 19.000 0.051 0.000 1.031 3 A HN 0.562 nan 8.150 nan 0.000 0.494 4 I N 2.474 123.080 120.570 0.061 0.000 2.418 4 I HA 0.275 4.441 4.170 -0.007 0.000 0.287 4 I C 0.129 176.297 176.117 0.085 0.000 1.008 4 I CA -0.372 60.963 61.300 0.059 0.000 1.104 4 I CB 1.862 39.898 38.000 0.059 0.000 1.264 4 I HN 0.677 nan 8.210 nan 0.000 0.438 5 K N 5.874 126.309 120.400 0.058 0.000 2.227 5 K HA 0.488 4.804 4.320 -0.007 0.000 0.280 5 K C -1.305 175.296 176.600 0.001 0.000 1.041 5 K CA -0.332 56.001 56.287 0.077 0.000 0.905 5 K CB 1.416 33.896 32.500 -0.033 0.000 1.068 5 K HN 0.686 nan 8.250 nan 0.000 0.470 6 C N 5.136 124.504 119.300 0.114 0.000 2.397 6 C HA 0.580 5.035 4.460 -0.007 0.000 0.325 6 C C -1.045 174.017 174.990 0.119 0.000 1.201 6 C CA -0.507 58.546 59.018 0.059 0.000 1.377 6 C CB 0.455 28.292 27.740 0.162 0.000 2.038 6 C HN 0.582 nan 8.230 nan 0.000 0.457 7 V N 6.513 126.367 119.914 -0.099 0.000 2.513 7 V HA 0.555 4.671 4.120 -0.007 0.000 0.299 7 V C -0.257 175.950 176.094 0.188 0.000 1.035 7 V CA -0.463 61.871 62.300 0.057 0.000 0.889 7 V CB 1.830 33.597 31.823 -0.093 0.000 0.988 7 V HN 0.702 nan 8.190 nan 0.000 0.440 8 V N 5.637 125.701 119.914 0.250 0.000 2.334 8 V HA 0.598 4.714 4.120 -0.007 0.000 0.281 8 V C -0.057 176.120 176.094 0.138 0.000 1.016 8 V CA -0.464 61.947 62.300 0.185 0.000 0.832 8 V CB 1.402 33.327 31.823 0.169 0.000 0.999 8 V HN 0.755 nan 8.190 nan 0.000 0.439 9 V N 2.031 121.972 119.914 0.044 0.000 3.046 9 V HA 1.165 5.280 4.120 -0.007 0.000 0.316 9 V C 0.070 175.806 176.094 -0.596 0.000 1.104 9 V CA -0.067 62.106 62.300 -0.212 0.000 1.006 9 V CB 1.684 33.453 31.823 -0.090 0.000 1.058 9 V HN 1.483 nan 8.190 nan 0.000 0.440 10 G N 0.956 108.962 108.800 -1.324 0.000 2.333 10 G HA2 0.276 4.232 3.960 -0.007 0.000 0.330 10 G HA3 0.276 4.232 3.960 -0.007 0.000 0.330 10 G C -1.506 173.025 174.900 -0.615 0.000 1.465 10 G CA -0.593 43.707 45.100 -1.333 0.000 0.996 10 G HN 0.998 nan 8.290 nan 0.000 0.655 11 D N -0.587 119.822 120.400 0.014 0.000 2.443 11 D HA 0.280 4.915 4.640 -0.007 0.000 0.234 11 D C 1.360 177.802 176.300 0.236 0.000 1.172 11 D CA 0.141 54.382 54.000 0.402 0.000 0.878 11 D CB 1.001 42.045 40.800 0.407 0.000 1.204 11 D HN 0.416 nan 8.370 nan 0.000 0.453 12 V N 1.814 121.897 119.914 0.282 0.000 2.790 12 V HA 0.082 4.197 4.120 -0.007 0.000 0.304 12 V C 1.295 177.486 176.094 0.162 0.000 1.142 12 V CA 1.165 63.602 62.300 0.228 0.000 1.282 12 V CB 0.196 32.155 31.823 0.228 0.000 0.877 12 V HN 0.868 nan 8.190 nan 0.000 0.504 13 A N 2.953 125.861 122.820 0.146 0.000 2.861 13 A HA -0.171 4.145 4.320 -0.007 0.000 0.261 13 A C 1.250 178.838 177.584 0.008 0.000 1.351 13 A CA 1.319 53.362 52.037 0.011 0.000 0.904 13 A CB -2.180 16.750 19.000 -0.116 0.000 1.076 13 A HN 2.084 nan 8.150 nan 0.000 0.729 14 V N -3.199 116.748 119.914 0.056 0.000 3.444 14 V HA 0.457 4.573 4.120 -0.007 0.000 0.271 14 V C 1.780 177.886 176.094 0.019 0.000 1.188 14 V CA 1.303 63.630 62.300 0.045 0.000 1.168 14 V CB -0.681 31.178 31.823 0.060 0.000 0.810 14 V HN 2.520 nan 8.190 nan 0.000 0.500 15 G N 0.411 109.227 108.800 0.027 0.000 2.164 15 G HA2 -0.238 3.717 3.960 -0.007 0.000 0.212 15 G HA3 -0.238 3.717 3.960 -0.007 0.000 0.212 15 G C 0.505 175.420 174.900 0.026 0.000 1.031 15 G CA 0.414 45.532 45.100 0.031 0.000 0.730 15 G HN 0.522 nan 8.290 nan 0.000 0.501 16 K N -0.553 119.867 120.400 0.033 0.000 2.026 16 K HA -0.061 4.255 4.320 -0.007 0.000 0.208 16 K C 2.621 179.252 176.600 0.051 0.000 1.048 16 K CA 1.879 58.189 56.287 0.039 0.000 0.929 16 K CB -0.256 32.269 32.500 0.042 0.000 0.713 16 K HN 0.360 nan 8.250 nan 0.000 0.439 17 T N 1.028 115.612 114.554 0.050 0.000 2.737 17 T HA -0.157 4.189 4.350 -0.007 0.000 0.265 17 T C 2.211 176.864 174.700 -0.079 0.000 1.038 17 T CA 1.302 63.412 62.100 0.016 0.000 1.144 17 T CB -0.503 68.389 68.868 0.040 0.000 0.866 17 T HN 0.291 nan 8.240 nan 0.000 0.434 18 C N 1.088 120.327 119.300 -0.101 0.000 2.401 18 C HA -0.041 4.415 4.460 -0.007 0.000 0.276 18 C C 2.649 177.603 174.990 -0.060 0.000 1.233 18 C CA 0.312 59.206 59.018 -0.207 0.000 1.753 18 C CB -1.501 26.062 27.740 -0.295 0.000 2.029 18 C HN 0.501 nan 8.230 nan 0.000 0.478 19 L N 0.437 121.677 121.223 0.028 0.000 1.989 19 L HA -0.173 4.163 4.340 -0.007 0.000 0.211 19 L C 2.436 179.412 176.870 0.177 0.000 1.071 19 L CA 1.896 56.808 54.840 0.121 0.000 0.749 19 L CB -0.422 41.696 42.059 0.099 0.000 0.890 19 L HN 0.318 nan 8.230 nan 0.000 0.431 20 L N -1.018 120.246 121.223 0.068 0.000 2.056 20 L HA -0.228 4.108 4.340 -0.007 0.000 0.207 20 L C 2.433 179.131 176.870 -0.285 0.000 1.078 20 L CA 1.316 56.104 54.840 -0.087 0.000 0.749 20 L CB -0.461 41.451 42.059 -0.245 0.000 0.901 20 L HN 0.303 nan 8.230 nan 0.000 0.433 21 I N -1.260 119.118 120.570 -0.321 0.000 2.406 21 I HA -0.203 3.962 4.170 -0.007 0.000 0.249 21 I C 2.771 178.789 176.117 -0.165 0.000 1.122 21 I CA 1.021 62.120 61.300 -0.336 0.000 1.431 21 I CB -0.189 37.631 38.000 -0.299 0.000 1.087 21 I HN 0.236 nan 8.210 nan 0.000 0.424 22 S N 0.602 116.263 115.700 -0.065 0.000 2.383 22 S HA -0.248 4.218 4.470 -0.007 0.000 0.227 22 S C 2.215 176.859 174.600 0.073 0.000 1.026 22 S CA 1.162 59.388 58.200 0.044 0.000 0.981 22 S CB -0.406 62.889 63.200 0.158 0.000 0.818 22 S HN 0.494 nan 8.310 nan 0.000 0.472 23 Y N 2.681 122.956 120.300 -0.041 0.000 2.242 23 Y HA -0.051 4.495 4.550 -0.006 0.000 0.291 23 Y C 2.593 178.394 175.900 -0.166 0.000 1.137 23 Y CA 2.124 60.178 58.100 -0.077 0.000 1.181 23 Y CB -0.888 37.499 38.460 -0.122 0.000 0.989 23 Y HN 0.507 nan 8.280 nan 0.000 0.527 24 T N -4.132 110.223 114.554 -0.331 0.000 3.009 24 T HA -0.036 4.310 4.350 -0.007 0.000 0.258 24 T C 1.517 176.056 174.700 -0.269 0.000 1.063 24 T CA 1.180 63.035 62.100 -0.408 0.000 1.139 24 T CB -0.691 67.990 68.868 -0.311 0.000 0.890 24 T HN 0.413 nan 8.240 nan 0.000 0.471 25 T N -1.290 113.153 114.554 -0.185 0.000 3.091 25 T HA 0.255 4.601 4.350 -0.007 0.000 0.277 25 T C 0.522 175.176 174.700 -0.076 0.000 0.996 25 T CA -0.032 61.995 62.100 -0.120 0.000 0.897 25 T CB -0.944 67.868 68.868 -0.094 0.000 1.109 25 T HN 0.462 nan 8.240 nan 0.000 0.534 26 N N 1.009 119.671 118.700 -0.063 0.000 2.644 26 N HA -0.186 4.550 4.740 -0.007 0.000 0.248 26 N C -0.048 175.476 175.510 0.024 0.000 1.150 26 N CA 0.517 53.563 53.050 -0.007 0.000 0.727 26 N CB -1.030 37.445 38.487 -0.019 0.000 1.091 26 N HN 0.811 nan 8.380 nan 0.000 0.556 27 A N 0.069 122.901 122.820 0.020 0.000 2.355 27 A HA 0.662 4.978 4.320 -0.007 0.000 0.317 27 A C -0.852 176.785 177.584 0.089 0.000 1.094 27 A CA -0.539 51.529 52.037 0.052 0.000 0.764 27 A CB 0.833 19.841 19.000 0.014 0.000 1.230 27 A HN 0.232 nan 8.150 nan 0.000 0.448 28 F N 3.975 123.920 119.950 -0.009 0.000 2.405 28 F HA 0.600 5.124 4.527 -0.006 0.000 0.355 28 F C -2.009 173.794 175.800 0.006 0.000 1.121 28 F CA -1.851 56.149 58.000 -0.000 0.000 1.112 28 F CB 1.161 40.164 39.000 0.005 0.000 1.126 28 F HN 0.375 nan 8.300 nan 0.000 0.481 29 P HA 0.351 nan 4.420 nan 0.000 0.280 29 P C -0.087 177.108 177.300 -0.175 0.000 1.244 29 P CA -0.342 62.613 63.100 -0.242 0.000 0.784 29 P CB 1.399 32.940 31.700 -0.265 0.000 0.913 30 G N 0.190 109.000 108.800 0.016 0.000 4.110 30 G HA2 0.378 4.334 3.960 -0.007 0.000 0.292 30 G HA3 0.378 4.334 3.960 -0.007 0.000 0.292 30 G C 0.807 175.755 174.900 0.079 0.000 1.020 30 G CA 0.707 45.871 45.100 0.106 0.000 0.808 30 G HN 0.607 nan 8.290 nan 0.000 0.474 31 E N 0.201 120.423 120.200 0.037 0.000 3.083 31 E HA -0.432 3.913 4.350 -0.007 0.000 0.249 31 E C 0.916 177.567 176.600 0.086 0.000 0.926 31 E CA 1.682 58.100 56.400 0.030 0.000 1.459 31 E CB -1.708 27.997 29.700 0.009 0.000 1.494 31 E HN 1.298 nan 8.360 nan 0.000 0.424 32 Y N 0.819 121.123 120.300 0.007 0.000 2.896 32 Y HA 0.078 4.624 4.550 -0.007 0.000 0.387 32 Y C 0.272 176.179 175.900 0.012 0.000 1.183 32 Y CA 1.272 59.377 58.100 0.007 0.000 1.595 32 Y CB -0.307 38.170 38.460 0.028 0.000 1.063 32 Y HN 0.477 nan 8.280 nan 0.000 0.544 33 I N 9.457 129.639 120.570 -0.646 0.000 2.476 33 I HA 0.257 4.423 4.170 -0.007 0.000 0.281 33 I C -2.164 173.605 176.117 -0.579 0.000 1.040 33 I CA -2.038 58.938 61.300 -0.540 0.000 1.094 33 I CB 1.343 39.200 38.000 -0.239 0.000 1.219 33 I HN 0.501 nan 8.210 nan 0.000 0.450 34 P HA 0.003 nan 4.420 nan 0.000 0.263 34 P C -0.362 176.863 177.300 -0.125 0.000 1.168 34 P CA 0.306 63.253 63.100 -0.255 0.000 0.759 34 P CB 0.339 31.983 31.700 -0.093 0.000 0.782 35 T N 1.784 116.314 114.554 -0.039 0.000 2.875 35 T HA 0.249 4.595 4.350 -0.007 0.000 0.284 35 T C 1.342 175.964 174.700 -0.131 0.000 0.995 35 T CA -0.589 61.471 62.100 -0.066 0.000 1.060 35 T CB 1.269 70.140 68.868 0.004 0.000 0.967 35 T HN -0.009 nan 8.240 nan 0.000 0.476 36 V N 1.935 121.700 119.914 -0.248 0.000 2.502 36 V HA 0.396 4.512 4.120 -0.007 0.000 0.234 36 V C -0.001 176.040 176.094 -0.087 0.000 1.072 36 V CA 0.785 62.826 62.300 -0.430 0.000 1.094 36 V CB -0.283 31.284 31.823 -0.427 0.000 0.761 36 V HN 0.918 nan 8.190 nan 0.000 0.489 37 F N -1.898 117.938 119.950 -0.190 0.000 2.713 37 F HA 0.834 5.356 4.527 -0.009 0.000 0.311 37 F C -1.717 174.011 175.800 -0.121 0.000 1.141 37 F CA -1.178 56.764 58.000 -0.096 0.000 0.939 37 F CB 1.411 40.378 39.000 -0.055 0.000 1.325 37 F HN -0.052 nan 8.300 nan 0.000 0.453 38 D N 0.442 120.769 120.400 -0.121 0.000 2.648 38 D HA 0.292 4.928 4.640 -0.007 0.000 0.244 38 D C -1.933 174.109 176.300 -0.429 0.000 1.244 38 D CA -0.626 53.138 54.000 -0.394 0.000 0.772 38 D CB 2.520 43.067 40.800 -0.422 0.000 1.379 38 D HN 0.731 nan 8.370 nan 0.000 0.428 39 N N 0.090 118.354 118.700 -0.725 0.000 2.272 39 N HA 0.670 5.406 4.740 -0.007 0.000 0.305 39 N C -1.406 173.558 175.510 -0.910 0.000 1.103 39 N CA -0.328 52.269 53.050 -0.755 0.000 0.791 39 N CB 1.916 39.988 38.487 -0.692 0.000 1.356 39 N HN 0.251 nan 8.380 nan 0.000 0.486 40 Y N -0.979 119.154 120.300 -0.279 0.000 2.638 40 Y HA 0.625 5.171 4.550 -0.007 0.000 0.335 40 Y C -0.371 175.425 175.900 -0.173 0.000 1.155 40 Y CA -0.924 57.065 58.100 -0.186 0.000 1.046 40 Y CB 2.187 40.567 38.460 -0.132 0.000 1.303 40 Y HN 0.376 nan 8.280 nan 0.000 0.460 41 S N 0.683 116.411 115.700 0.047 0.000 2.569 41 S HA 0.936 5.402 4.470 -0.007 0.000 0.280 41 S C -1.696 172.877 174.600 -0.044 0.000 1.111 41 S CA -0.190 58.000 58.200 -0.017 0.000 0.887 41 S CB 1.476 64.651 63.200 -0.042 0.000 1.095 41 S HN 1.056 nan 8.310 nan 0.000 0.476 42 A N 2.878 125.672 122.820 -0.043 0.000 2.547 42 A HA 0.714 5.030 4.320 -0.007 0.000 0.297 42 A C -1.605 175.958 177.584 -0.035 0.000 1.056 42 A CA -0.969 51.020 52.037 -0.080 0.000 0.688 42 A CB 1.157 20.083 19.000 -0.123 0.000 1.282 42 A HN 0.827 nan 8.150 nan 0.000 0.400 43 N N 0.381 119.054 118.700 -0.045 0.000 2.446 43 N HA 0.590 5.326 4.740 -0.007 0.000 0.265 43 N C -0.803 174.699 175.510 -0.014 0.000 0.975 43 N CA -0.472 52.567 53.050 -0.018 0.000 0.928 43 N CB 2.221 40.696 38.487 -0.020 0.000 1.160 43 N HN 0.399 nan 8.380 nan 0.000 0.495 44 V N 1.462 121.384 119.914 0.014 0.000 3.001 44 V HA 0.478 4.594 4.120 -0.007 0.000 0.314 44 V C -0.182 175.931 176.094 0.033 0.000 1.099 44 V CA -0.934 61.384 62.300 0.030 0.000 0.989 44 V CB 2.250 34.119 31.823 0.077 0.000 1.040 44 V HN 0.616 nan 8.190 nan 0.000 0.434 45 M N 2.557 122.178 119.600 0.034 0.000 2.409 45 M HA 0.776 5.252 4.480 -0.007 0.000 0.329 45 M C -1.287 175.040 176.300 0.045 0.000 1.180 45 M CA -0.464 54.856 55.300 0.033 0.000 1.053 45 M CB 1.779 34.394 32.600 0.024 0.000 1.586 45 M HN 0.604 nan 8.290 nan 0.000 0.461 46 V N 0.870 120.808 119.914 0.040 0.000 2.926 46 V HA 0.137 4.253 4.120 -0.007 0.000 0.251 46 V C -1.380 174.735 176.094 0.035 0.000 1.724 46 V CA -1.382 60.943 62.300 0.042 0.000 0.858 46 V CB 1.106 32.970 31.823 0.068 0.000 1.199 46 V HN 0.919 nan 8.190 nan 0.000 0.490 47 D N 2.768 123.186 120.400 0.030 0.000 2.778 47 D HA -0.022 4.614 4.640 -0.007 0.000 0.246 47 D C 0.987 177.301 176.300 0.022 0.000 1.107 47 D CA 2.424 56.439 54.000 0.025 0.000 0.732 47 D CB -1.409 39.406 40.800 0.026 0.000 1.055 47 D HN 2.351 nan 8.370 nan 0.000 0.429 48 S N -1.555 114.157 115.700 0.020 0.000 3.550 48 S HA 0.166 4.632 4.470 -0.007 0.000 0.372 48 S C 0.995 175.605 174.600 0.017 0.000 0.966 48 S CA 2.185 60.395 58.200 0.017 0.000 1.229 48 S CB -1.939 61.270 63.200 0.015 0.000 0.917 48 S HN 2.191 nan 8.310 nan 0.000 0.496 49 K N -2.642 117.768 120.400 0.018 0.000 3.228 49 K HA 0.124 4.440 4.320 -0.007 0.000 0.264 49 K C -1.986 174.628 176.600 0.024 0.000 1.204 49 K CA 0.777 57.078 56.287 0.022 0.000 0.797 49 K CB -2.743 29.772 32.500 0.024 0.000 1.344 49 K HN 1.174 nan 8.250 nan 0.000 0.505 50 P HA 0.588 nan 4.420 nan 0.000 0.280 50 P C 0.141 177.456 177.300 0.025 0.000 1.244 50 P CA -0.163 62.950 63.100 0.021 0.000 0.784 50 P CB 1.746 33.455 31.700 0.015 0.000 0.913 51 V N 1.132 121.064 119.914 0.030 0.000 2.864 51 V HA 0.721 4.837 4.120 -0.007 0.000 0.314 51 V C -1.071 175.042 176.094 0.033 0.000 1.073 51 V CA -1.021 61.301 62.300 0.035 0.000 0.956 51 V CB 2.220 34.071 31.823 0.048 0.000 1.023 51 V HN 0.427 nan 8.190 nan 0.000 0.435 52 N N 3.394 122.115 118.700 0.036 0.000 2.442 52 N HA 0.557 5.293 4.740 -0.007 0.000 0.274 52 N C -1.455 174.087 175.510 0.054 0.000 1.002 52 N CA -0.434 52.638 53.050 0.036 0.000 0.910 52 N CB 1.594 40.098 38.487 0.028 0.000 1.244 52 N HN 0.904 nan 8.380 nan 0.000 0.492 53 L N 3.432 124.686 121.223 0.050 0.000 2.265 53 L HA 0.699 5.035 4.340 -0.007 0.000 0.289 53 L C 0.298 177.217 176.870 0.082 0.000 1.033 53 L CA -0.465 54.422 54.840 0.078 0.000 0.814 53 L CB 0.830 42.939 42.059 0.083 0.000 1.203 53 L HN 0.636 nan 8.230 nan 0.000 0.423 54 G N 6.290 115.171 108.800 0.135 0.000 2.333 54 G HA2 0.518 4.474 3.960 -0.007 0.000 0.290 54 G HA3 0.518 4.474 3.960 -0.007 0.000 0.290 54 G C -0.925 174.128 174.900 0.255 0.000 1.150 54 G CA -0.434 44.768 45.100 0.171 0.000 0.895 54 G HN 0.571 nan 8.290 nan 0.000 0.444 55 L N 2.222 123.511 121.223 0.110 0.000 2.325 55 L HA 0.452 4.787 4.340 -0.007 0.000 0.281 55 L C -1.086 175.847 176.870 0.105 0.000 1.004 55 L CA -0.806 54.163 54.840 0.216 0.000 0.823 55 L CB 1.870 44.038 42.059 0.182 0.000 1.236 55 L HN 0.512 nan 8.230 nan 0.000 0.415 56 W N 2.481 123.860 121.300 0.132 0.000 2.318 56 W HA 0.326 4.983 4.660 -0.006 0.000 0.315 56 W C -0.086 176.533 176.519 0.166 0.000 1.033 56 W CA -0.592 56.827 57.345 0.124 0.000 1.275 56 W CB 1.060 30.572 29.460 0.086 0.000 1.250 56 W HN 0.274 nan 8.180 nan 0.000 0.421 57 D N 2.389 122.979 120.400 0.317 0.000 2.249 57 D HA 0.297 4.933 4.640 -0.007 0.000 0.246 57 D C 0.173 176.625 176.300 0.255 0.000 1.114 57 D CA 0.158 54.326 54.000 0.279 0.000 0.854 57 D CB 1.185 42.164 40.800 0.298 0.000 1.132 57 D HN 0.324 nan 8.370 nan 0.000 0.461 58 T N 0.122 114.812 114.554 0.227 0.000 2.948 58 T HA 0.783 5.129 4.350 -0.007 0.000 0.285 58 T C -0.023 174.771 174.700 0.157 0.000 1.019 58 T CA -0.986 61.240 62.100 0.210 0.000 1.013 58 T CB 1.472 70.483 68.868 0.238 0.000 1.117 58 T HN 0.339 nan 8.240 nan 0.000 0.533 59 A N 0.283 123.200 122.820 0.162 0.000 2.327 59 A HA 0.661 4.977 4.320 -0.007 0.000 0.283 59 A C 1.397 179.140 177.584 0.265 0.000 1.127 59 A CA -0.246 51.895 52.037 0.174 0.000 0.810 59 A CB 0.196 19.281 19.000 0.142 0.000 1.066 59 A HN 1.163 nan 8.150 nan 0.000 0.492 60 G N 0.622 109.580 108.800 0.263 0.000 2.426 60 G HA2 0.056 4.012 3.960 -0.007 0.000 0.214 60 G HA3 0.056 4.012 3.960 -0.007 0.000 0.214 60 G C 0.621 175.776 174.900 0.424 0.000 1.156 60 G CA 0.081 45.385 45.100 0.340 0.000 0.802 60 G HN 0.803 nan 8.290 nan 0.000 0.534 61 Q N 0.710 120.721 119.800 0.351 0.000 2.283 61 Q HA 0.103 4.439 4.340 -0.007 0.000 0.301 61 Q C 1.359 177.525 176.000 0.277 0.000 1.063 61 Q CA 0.472 56.454 55.803 0.298 0.000 0.952 61 Q CB 0.706 29.626 28.738 0.303 0.000 1.166 61 Q HN 0.731 nan 8.270 nan 0.000 0.381 62 E N 1.757 122.060 120.200 0.171 0.000 2.274 62 E HA -0.207 4.139 4.350 -0.007 0.000 0.194 62 E C 0.096 176.729 176.600 0.057 0.000 0.996 62 E CA 1.283 57.748 56.400 0.108 0.000 0.840 62 E CB 0.057 29.780 29.700 0.037 0.000 0.772 62 E HN 0.621 nan 8.360 nan 0.000 0.491 63 D N 0.836 121.231 120.400 -0.009 0.000 2.203 63 D HA -0.212 4.423 4.640 -0.007 0.000 0.199 63 D C 0.576 176.742 176.300 -0.223 0.000 0.997 63 D CA 1.235 55.131 54.000 -0.172 0.000 0.863 63 D CB -0.315 40.287 40.800 -0.329 0.000 0.928 63 D HN 0.410 nan 8.370 nan 0.000 0.458 64 Y N 0.534 120.888 120.300 0.091 0.000 2.537 64 Y HA 0.100 4.646 4.550 -0.006 0.000 0.303 64 Y C 1.124 177.072 175.900 0.081 0.000 1.176 64 Y CA -0.459 57.694 58.100 0.088 0.000 1.273 64 Y CB 0.269 38.797 38.460 0.114 0.000 1.110 64 Y HN -0.153 nan 8.280 nan 0.000 0.518 65 D N 0.667 121.162 120.400 0.159 0.000 2.218 65 D HA -0.177 4.459 4.640 -0.007 0.000 0.204 65 D C 2.398 178.752 176.300 0.089 0.000 0.976 65 D CA 1.132 55.208 54.000 0.126 0.000 0.853 65 D CB 0.187 41.031 40.800 0.074 0.000 0.939 65 D HN 0.496 nan 8.370 nan 0.000 0.481 66 R N 0.668 121.213 120.500 0.075 0.000 2.127 66 R HA 0.120 4.456 4.340 -0.007 0.000 0.217 66 R C 2.234 178.542 176.300 0.014 0.000 1.074 66 R CA 0.537 56.664 56.100 0.044 0.000 0.991 66 R CB -1.295 29.028 30.300 0.038 0.000 0.895 66 R HN 0.255 nan 8.270 nan 0.000 0.450 67 L N -0.112 121.146 121.223 0.059 0.000 2.005 67 L HA -0.128 4.208 4.340 -0.007 0.000 0.207 67 L C 2.903 179.709 176.870 -0.106 0.000 1.072 67 L CA 1.925 56.766 54.840 0.003 0.000 0.744 67 L CB -0.380 41.746 42.059 0.112 0.000 0.895 67 L HN 0.450 nan 8.230 nan 0.000 0.433 68 R N 0.079 120.546 120.500 -0.055 0.000 2.112 68 R HA -0.210 4.126 4.340 -0.007 0.000 0.242 68 R C -0.632 175.285 176.300 -0.639 0.000 1.137 68 R CA 2.458 58.459 56.100 -0.164 0.000 0.944 68 R CB -1.271 29.061 30.300 0.052 0.000 0.857 68 R HN 0.322 nan 8.270 nan 0.000 0.435 69 P HA -0.101 nan 4.420 nan 0.000 0.225 69 P C 0.832 177.682 177.300 -0.750 0.000 1.148 69 P CA 1.019 63.388 63.100 -1.219 0.000 0.779 69 P CB -0.070 31.132 31.700 -0.829 0.000 0.780 70 L N -1.180 119.771 121.223 -0.454 0.000 2.127 70 L HA -0.179 4.157 4.340 -0.007 0.000 0.211 70 L C 2.099 178.781 176.870 -0.313 0.000 1.089 70 L CA 1.445 56.103 54.840 -0.304 0.000 0.757 70 L CB -1.084 40.833 42.059 -0.236 0.000 0.899 70 L HN 0.001 nan 8.230 nan 0.000 0.434 71 S N -1.458 114.017 115.700 -0.375 0.000 2.481 71 S HA -0.087 4.379 4.470 -0.007 0.000 0.231 71 S C 1.654 176.085 174.600 -0.281 0.000 0.996 71 S CA 0.543 58.554 58.200 -0.314 0.000 0.942 71 S CB -0.182 62.975 63.200 -0.071 0.000 0.768 71 S HN 0.353 nan 8.310 nan 0.000 0.520 72 Y N 1.065 121.241 120.300 -0.206 0.000 2.395 72 Y HA 0.198 4.744 4.550 -0.007 0.000 0.293 72 Y C -1.816 173.994 175.900 -0.149 0.000 1.123 72 Y CA -1.888 56.150 58.100 -0.105 0.000 1.227 72 Y CB -2.218 36.249 38.460 0.011 0.000 1.012 72 Y HN 0.138 nan 8.280 nan 0.000 0.552 73 P HA 0.018 nan 4.420 nan 0.000 0.265 73 P C 0.190 177.410 177.300 -0.134 0.000 1.193 73 P CA 0.857 63.919 63.100 -0.063 0.000 0.765 73 P CB 0.535 32.187 31.700 -0.081 0.000 0.823 74 Q N -1.088 118.661 119.800 -0.084 0.000 2.342 74 Q HA -0.159 4.177 4.340 -0.007 0.000 0.196 74 Q C -0.092 175.824 176.000 -0.140 0.000 0.629 74 Q CA 1.583 57.329 55.803 -0.096 0.000 1.365 74 Q CB -2.893 25.787 28.738 -0.097 0.000 1.406 74 Q HN 0.484 nan 8.270 nan 0.000 0.840 75 T N 1.131 115.564 114.554 -0.202 0.000 2.933 75 T HA -0.004 4.342 4.350 -0.007 0.000 0.306 75 T C 0.869 175.446 174.700 -0.205 0.000 1.045 75 T CA 0.587 62.496 62.100 -0.317 0.000 1.143 75 T CB 0.373 68.889 68.868 -0.588 0.000 1.003 75 T HN 0.109 nan 8.240 nan 0.000 0.540 76 D N 1.034 121.322 120.400 -0.186 0.000 2.324 76 D HA 0.194 4.830 4.640 -0.007 0.000 0.212 76 D C 0.350 176.605 176.300 -0.075 0.000 0.984 76 D CA 0.451 54.399 54.000 -0.087 0.000 0.885 76 D CB 0.557 41.333 40.800 -0.041 0.000 0.996 76 D HN 0.304 nan 8.370 nan 0.000 0.505 77 V N 0.370 120.191 119.914 -0.155 0.000 2.924 77 V HA 0.361 4.477 4.120 -0.007 0.000 0.300 77 V C -1.837 174.140 176.094 -0.196 0.000 1.227 77 V CA -0.778 61.477 62.300 -0.075 0.000 0.954 77 V CB 2.009 33.831 31.823 -0.001 0.000 1.055 77 V HN -0.177 nan 8.190 nan 0.000 0.429 78 F N 5.411 125.366 119.950 0.008 0.000 2.458 78 F HA 0.648 5.172 4.527 -0.005 0.000 0.330 78 F C 0.069 175.875 175.800 0.009 0.000 1.082 78 F CA -0.696 57.306 58.000 0.003 0.000 0.995 78 F CB 1.972 40.955 39.000 -0.028 0.000 1.170 78 F HN 0.219 nan 8.300 nan 0.000 0.478 79 L N 5.099 126.454 121.223 0.221 0.000 2.295 79 L HA 0.455 4.791 4.340 -0.007 0.000 0.281 79 L C -0.639 176.290 176.870 0.099 0.000 1.018 79 L CA -0.362 54.537 54.840 0.098 0.000 0.841 79 L CB 0.863 42.931 42.059 0.015 0.000 1.218 79 L HN 0.494 nan 8.230 nan 0.000 0.424 80 I N 2.527 123.152 120.570 0.091 0.000 2.342 80 I HA 0.272 4.438 4.170 -0.007 0.000 0.291 80 I C -0.214 175.934 176.117 0.050 0.000 1.010 80 I CA -0.235 61.098 61.300 0.056 0.000 1.308 80 I CB 1.443 39.516 38.000 0.120 0.000 1.400 80 I HN 0.579 nan 8.210 nan 0.000 0.488 81 C N 6.656 125.940 119.300 -0.026 0.000 2.456 81 C HA 0.747 5.203 4.460 -0.007 0.000 0.325 81 C C -0.289 174.765 174.990 0.108 0.000 1.217 81 C CA -0.662 58.339 59.018 -0.028 0.000 1.687 81 C CB 0.895 28.579 27.740 -0.094 0.000 2.270 81 C HN 0.685 nan 8.230 nan 0.000 0.499 82 F N 0.141 120.111 119.950 0.034 0.000 2.613 82 F HA 0.724 5.247 4.527 -0.007 0.000 0.310 82 F C -0.242 175.616 175.800 0.097 0.000 1.085 82 F CA -0.762 57.291 58.000 0.088 0.000 0.945 82 F CB 1.086 40.177 39.000 0.152 0.000 1.298 82 F HN 0.447 nan 8.300 nan 0.000 0.455 83 S N 3.194 119.014 115.700 0.201 0.000 2.452 83 S HA 0.336 4.802 4.470 -0.007 0.000 0.284 83 S C 0.786 175.547 174.600 0.269 0.000 1.171 83 S CA -0.709 57.557 58.200 0.110 0.000 1.064 83 S CB 0.561 63.794 63.200 0.054 0.000 0.967 83 S HN 0.861 nan 8.310 nan 0.000 0.484 84 L N 4.111 125.381 121.223 0.078 0.000 2.351 84 L HA -0.078 4.258 4.340 -0.007 0.000 0.220 84 L C 1.630 178.588 176.870 0.147 0.000 1.127 84 L CA 1.033 55.977 54.840 0.174 0.000 0.786 84 L CB -0.513 41.600 42.059 0.090 0.000 0.914 84 L HN 0.826 nan 8.230 nan 0.000 0.443 85 V N -4.513 115.467 119.914 0.109 0.000 3.043 85 V HA 0.312 4.427 4.120 -0.007 0.000 0.357 85 V C 0.317 176.464 176.094 0.088 0.000 1.372 85 V CA 0.028 62.375 62.300 0.078 0.000 1.214 85 V CB 0.094 31.945 31.823 0.047 0.000 1.224 85 V HN 0.271 nan 8.190 nan 0.000 0.507 86 S N 0.079 115.860 115.700 0.135 0.000 2.357 86 S HA 0.490 4.956 4.470 -0.007 0.000 0.209 86 S C -2.695 172.019 174.600 0.191 0.000 0.981 86 S CA -0.387 57.895 58.200 0.136 0.000 1.106 86 S CB 1.885 65.149 63.200 0.107 0.000 1.266 86 S HN 0.174 nan 8.310 nan 0.000 0.410 87 P HA 0.120 nan 4.420 nan 0.000 0.230 87 P C 1.550 178.931 177.300 0.135 0.000 1.158 87 P CA 0.985 64.128 63.100 0.071 0.000 0.769 87 P CB 0.085 31.777 31.700 -0.013 0.000 0.807 88 A N 0.548 123.445 122.820 0.127 0.000 1.858 88 A HA -0.196 4.120 4.320 -0.007 0.000 0.216 88 A C 2.419 180.109 177.584 0.177 0.000 1.190 88 A CA 2.368 54.483 52.037 0.130 0.000 0.617 88 A CB -1.598 17.469 19.000 0.112 0.000 0.827 88 A HN 0.332 nan 8.150 nan 0.000 0.443 89 S N -1.758 114.077 115.700 0.225 0.000 2.423 89 S HA -0.216 4.250 4.470 -0.007 0.000 0.231 89 S C 1.890 176.661 174.600 0.285 0.000 1.014 89 S CA 1.422 59.797 58.200 0.293 0.000 0.965 89 S CB -0.745 62.644 63.200 0.315 0.000 0.785 89 S HN 0.662 nan 8.310 nan 0.000 0.495 90 Y N 2.208 122.539 120.300 0.051 0.000 2.220 90 Y HA 0.011 4.557 4.550 -0.007 0.000 0.291 90 Y C 2.242 178.036 175.900 -0.177 0.000 1.129 90 Y CA 1.820 59.755 58.100 -0.274 0.000 1.161 90 Y CB -0.271 37.976 38.460 -0.355 0.000 0.997 90 Y HN 0.341 nan 8.280 nan 0.000 0.522 91 E N -0.034 120.238 120.200 0.120 0.000 2.072 91 E HA -0.199 4.147 4.350 -0.007 0.000 0.191 91 E C 1.786 178.380 176.600 -0.011 0.000 0.985 91 E CA 0.980 57.403 56.400 0.038 0.000 0.801 91 E CB -0.254 29.499 29.700 0.088 0.000 0.750 91 E HN 0.503 nan 8.360 nan 0.000 0.452 92 N N 0.960 119.700 118.700 0.067 0.000 2.272 92 N HA -0.127 4.609 4.740 -0.007 0.000 0.185 92 N C 1.964 177.551 175.510 0.128 0.000 1.014 92 N CA 0.712 53.805 53.050 0.073 0.000 0.870 92 N CB -0.171 38.406 38.487 0.150 0.000 0.975 92 N HN 0.025 nan 8.380 nan 0.000 0.433 93 V N 1.254 121.279 119.914 0.186 0.000 2.282 93 V HA -0.243 3.873 4.120 -0.007 0.000 0.249 93 V C 2.543 178.681 176.094 0.074 0.000 1.057 93 V CA 1.754 64.164 62.300 0.184 0.000 1.032 93 V CB -0.446 31.347 31.823 -0.051 0.000 0.645 93 V HN 0.343 nan 8.190 nan 0.000 0.447 94 R N -0.381 120.080 120.500 -0.066 0.000 2.093 94 R HA -0.020 4.316 4.340 -0.007 0.000 0.224 94 R C 2.277 178.580 176.300 0.005 0.000 1.101 94 R CA 1.251 57.321 56.100 -0.050 0.000 0.979 94 R CB -0.272 29.949 30.300 -0.133 0.000 0.877 94 R HN 0.496 nan 8.270 nan 0.000 0.441 95 A N 1.316 124.118 122.820 -0.030 0.000 1.832 95 A HA -0.166 4.150 4.320 -0.007 0.000 0.214 95 A C 2.034 179.562 177.584 -0.093 0.000 1.200 95 A CA 1.566 53.571 52.037 -0.054 0.000 0.610 95 A CB -0.343 18.618 19.000 -0.066 0.000 0.842 95 A HN 0.313 nan 8.150 nan 0.000 0.444 96 K N -2.116 118.169 120.400 -0.192 0.000 2.161 96 K HA -0.008 4.308 4.320 -0.007 0.000 0.205 96 K C 1.970 178.424 176.600 -0.243 0.000 1.035 96 K CA 0.394 56.466 56.287 -0.358 0.000 0.970 96 K CB -0.273 31.771 32.500 -0.760 0.000 0.866 96 K HN 0.563 nan 8.250 nan 0.000 0.461 97 W N 0.320 121.659 121.300 0.066 0.000 2.381 97 W HA -0.107 4.549 4.660 -0.006 0.000 0.301 97 W C 2.032 178.566 176.519 0.025 0.000 1.205 97 W CA 0.342 57.721 57.345 0.058 0.000 1.285 97 W CB -0.283 29.225 29.460 0.080 0.000 1.133 97 W HN 0.147 nan 8.180 nan 0.000 0.521 98 F N 1.460 121.490 119.950 0.134 0.000 2.206 98 F HA 0.024 4.547 4.527 -0.007 0.000 0.298 98 F C -0.923 174.862 175.800 -0.026 0.000 1.090 98 F CA 0.590 58.597 58.000 0.012 0.000 1.323 98 F CB -1.661 37.332 39.000 -0.011 0.000 1.028 98 F HN -0.283 nan 8.300 nan 0.000 0.492 99 P HA -0.206 nan 4.420 nan 0.000 0.214 99 P C 1.459 178.675 177.300 -0.139 0.000 1.162 99 P CA 2.060 65.051 63.100 -0.181 0.000 0.879 99 P CB -0.178 31.480 31.700 -0.071 0.000 0.786 100 E N -0.110 120.071 120.200 -0.033 0.000 2.049 100 E HA -0.197 4.149 4.350 -0.007 0.000 0.198 100 E C 1.855 178.487 176.600 0.053 0.000 1.007 100 E CA 1.673 58.136 56.400 0.105 0.000 0.809 100 E CB -0.700 29.105 29.700 0.175 0.000 0.749 100 E HN -0.130 nan 8.360 nan 0.000 0.450 101 V N 1.218 121.026 119.914 -0.177 0.000 2.332 101 V HA -0.257 3.858 4.120 -0.007 0.000 0.248 101 V C 2.583 178.414 176.094 -0.437 0.000 1.055 101 V CA 2.052 64.023 62.300 -0.548 0.000 1.038 101 V CB -0.547 30.788 31.823 -0.814 0.000 0.651 101 V HN 0.297 nan 8.190 nan 0.000 0.450 102 R N -1.019 119.222 120.500 -0.432 0.000 2.153 102 R HA -0.092 4.244 4.340 -0.007 0.000 0.218 102 R C 2.204 178.404 176.300 -0.167 0.000 1.072 102 R CA 1.049 56.924 56.100 -0.376 0.000 0.990 102 R CB -0.767 29.166 30.300 -0.612 0.000 0.889 102 R HN 0.647 nan 8.270 nan 0.000 0.452 103 H N 0.671 119.599 119.070 -0.238 0.000 2.352 103 H HA -0.113 4.439 4.556 -0.006 0.000 0.299 103 H C 1.675 176.847 175.328 -0.260 0.000 1.097 103 H CA 1.812 57.715 56.048 -0.241 0.000 1.311 103 H CB -0.007 29.593 29.762 -0.270 0.000 1.377 103 H HN 0.269 nan 8.280 nan 0.000 0.504 104 H N -1.831 117.133 119.070 -0.177 0.000 2.399 104 H HA 0.196 4.748 4.556 -0.006 0.000 0.300 104 H C 0.460 175.735 175.328 -0.088 0.000 1.048 104 H CA 1.030 56.977 56.048 -0.170 0.000 1.370 104 H CB 0.095 29.872 29.762 0.026 0.000 1.428 104 H HN 0.241 nan 8.280 nan 0.000 0.534 105 C N 2.887 122.193 119.300 0.011 0.000 3.003 105 C HA 0.230 4.686 4.460 -0.007 0.000 0.241 105 C C -1.409 173.565 174.990 -0.027 0.000 1.224 105 C CA -1.178 57.858 59.018 0.030 0.000 1.560 105 C CB 0.749 28.582 27.740 0.155 0.000 1.768 105 C HN 0.269 nan 8.230 nan 0.000 0.440 106 P HA -0.114 nan 4.420 nan 0.000 0.224 106 P C 1.319 178.612 177.300 -0.012 0.000 1.142 106 P CA 1.422 64.497 63.100 -0.042 0.000 0.778 106 P CB 0.333 32.019 31.700 -0.023 0.000 0.764 107 S N -2.725 112.985 115.700 0.017 0.000 2.679 107 S HA 0.064 4.530 4.470 -0.007 0.000 0.258 107 S C 0.584 175.220 174.600 0.059 0.000 1.068 107 S CA -0.089 58.132 58.200 0.034 0.000 1.115 107 S CB -0.329 62.887 63.200 0.028 0.000 1.078 107 S HN 0.177 nan 8.310 nan 0.000 0.603 108 T N 2.749 117.357 114.554 0.090 0.000 2.869 108 T HA 0.536 4.882 4.350 -0.007 0.000 0.295 108 T C -2.871 171.919 174.700 0.150 0.000 0.987 108 T CA -1.573 60.600 62.100 0.122 0.000 1.109 108 T CB 0.635 69.597 68.868 0.156 0.000 0.932 108 T HN -0.000 nan 8.240 nan 0.000 0.518 109 P HA 0.193 nan 4.420 nan 0.000 0.264 109 P C -0.539 176.864 177.300 0.171 0.000 1.179 109 P CA 0.057 63.227 63.100 0.117 0.000 0.763 109 P CB 0.279 32.027 31.700 0.081 0.000 0.806 110 I N 3.086 123.754 120.570 0.162 0.000 2.603 110 I HA 0.420 4.585 4.170 -0.007 0.000 0.300 110 I C 0.079 176.271 176.117 0.126 0.000 1.017 110 I CA -0.802 60.608 61.300 0.183 0.000 1.098 110 I CB 1.719 39.837 38.000 0.197 0.000 1.279 110 I HN 0.116 nan 8.210 nan 0.000 0.437 111 I N 6.117 126.756 120.570 0.115 0.000 2.448 111 I HA 0.200 4.366 4.170 -0.007 0.000 0.281 111 I C -0.686 175.473 176.117 0.070 0.000 1.027 111 I CA -0.678 60.662 61.300 0.066 0.000 1.111 111 I CB 1.911 39.918 38.000 0.010 0.000 1.236 111 I HN 0.309 nan 8.210 nan 0.000 0.452 112 L N 8.604 129.898 121.223 0.119 0.000 2.367 112 L HA 0.364 4.700 4.340 -0.007 0.000 0.275 112 L C -0.594 176.358 176.870 0.137 0.000 1.129 112 L CA 0.401 55.360 54.840 0.198 0.000 0.839 112 L CB 1.066 43.306 42.059 0.302 0.000 1.133 112 L HN 0.289 nan 8.230 nan 0.000 0.453 113 V N 4.911 124.850 119.914 0.042 0.000 2.525 113 V HA 0.603 4.719 4.120 -0.007 0.000 0.299 113 V C 0.412 176.224 176.094 -0.470 0.000 1.034 113 V CA -0.436 61.741 62.300 -0.205 0.000 0.863 113 V CB 1.427 33.116 31.823 -0.223 0.000 0.999 113 V HN 0.914 nan 8.190 nan 0.000 0.423 114 G N 2.573 111.010 108.800 -0.605 0.000 2.322 114 G HA2 0.618 4.574 3.960 -0.007 0.000 0.309 114 G HA3 0.618 4.574 3.960 -0.007 0.000 0.309 114 G C 0.000 174.630 174.900 -0.450 0.000 1.121 114 G CA -0.073 44.511 45.100 -0.862 0.000 0.886 114 G HN 0.779 nan 8.290 nan 0.000 0.447 115 T N -0.899 113.430 114.554 -0.375 0.000 2.940 115 T HA 0.554 4.899 4.350 -0.007 0.000 0.288 115 T C 0.286 174.930 174.700 -0.095 0.000 1.045 115 T CA -0.751 61.238 62.100 -0.185 0.000 1.018 115 T CB 1.602 70.389 68.868 -0.135 0.000 1.151 115 T HN 0.667 nan 8.240 nan 0.000 0.529 116 K N -0.012 120.362 120.400 -0.043 0.000 3.192 116 K HA -0.142 4.174 4.320 -0.007 0.000 0.278 116 K C 0.807 177.396 176.600 -0.017 0.000 1.164 116 K CA 0.525 56.805 56.287 -0.012 0.000 0.816 116 K CB -1.778 30.725 32.500 0.005 0.000 1.256 116 K HN 0.547 nan 8.250 nan 0.000 0.497 117 L N 2.382 123.585 121.223 -0.032 0.000 2.197 117 L HA -0.213 4.122 4.340 -0.007 0.000 0.215 117 L C 2.081 178.943 176.870 -0.015 0.000 1.095 117 L CA 2.673 57.499 54.840 -0.022 0.000 0.764 117 L CB -0.400 41.636 42.059 -0.038 0.000 0.897 117 L HN 0.424 nan 8.230 nan 0.000 0.436 118 D N -1.457 118.929 120.400 -0.023 0.000 2.348 118 D HA -0.191 4.445 4.640 -0.007 0.000 0.216 118 D C 1.808 178.095 176.300 -0.021 0.000 0.970 118 D CA 0.943 54.926 54.000 -0.029 0.000 0.889 118 D CB -0.187 40.583 40.800 -0.049 0.000 0.912 118 D HN 0.500 nan 8.370 nan 0.000 0.524 119 L N -0.231 120.985 121.223 -0.011 0.000 2.554 119 L HA 0.170 4.506 4.340 -0.007 0.000 0.225 119 L C 2.467 179.341 176.870 0.007 0.000 1.104 119 L CA -0.340 54.498 54.840 -0.004 0.000 0.866 119 L CB -0.079 41.981 42.059 0.001 0.000 1.047 119 L HN -0.094 nan 8.230 nan 0.000 0.468 120 R N 1.681 122.189 120.500 0.013 0.000 2.136 120 R HA -0.224 4.112 4.340 -0.007 0.000 0.242 120 R C 0.486 176.797 176.300 0.018 0.000 1.131 120 R CA 2.152 58.267 56.100 0.025 0.000 0.937 120 R CB -0.482 29.838 30.300 0.033 0.000 0.863 120 R HN 0.173 nan 8.270 nan 0.000 0.435 121 D N 0.020 120.425 120.400 0.009 0.000 2.722 121 D HA 0.119 4.755 4.640 -0.007 0.000 0.239 121 D C -1.061 175.239 176.300 0.000 0.000 1.249 121 D CA 0.013 54.017 54.000 0.005 0.000 0.830 121 D CB 0.048 40.850 40.800 0.003 0.000 1.025 121 D HN 0.317 nan 8.370 nan 0.000 0.486 122 D N -0.197 120.203 120.400 0.000 0.000 2.280 122 D HA 0.320 4.956 4.640 -0.007 0.000 0.243 122 D C 1.453 177.753 176.300 -0.001 0.000 1.129 122 D CA -0.266 53.732 54.000 -0.003 0.000 0.848 122 D CB 0.935 41.732 40.800 -0.005 0.000 1.107 122 D HN -0.004 nan 8.370 nan 0.000 0.471 123 K N 2.525 122.924 120.400 -0.002 0.000 2.009 123 K HA -0.189 4.127 4.320 -0.007 0.000 0.210 123 K C 1.929 178.529 176.600 0.001 0.000 1.049 123 K CA 2.528 58.815 56.287 -0.001 0.000 0.929 123 K CB -1.833 30.666 32.500 -0.002 0.000 0.714 123 K HN 0.709 nan 8.250 nan 0.000 0.440 124 D N 0.026 120.425 120.400 -0.000 0.000 2.218 124 D HA -0.115 4.521 4.640 -0.007 0.000 0.204 124 D C 2.198 178.500 176.300 0.004 0.000 0.976 124 D CA 1.926 55.926 54.000 0.001 0.000 0.853 124 D CB -0.793 40.007 40.800 -0.000 0.000 0.939 124 D HN 0.543 nan 8.370 nan 0.000 0.481 125 T N 0.116 114.673 114.554 0.004 0.000 2.809 125 T HA 0.021 4.366 4.350 -0.007 0.000 0.260 125 T C 2.363 177.069 174.700 0.009 0.000 1.039 125 T CA 1.149 63.253 62.100 0.007 0.000 1.141 125 T CB -0.401 68.473 68.868 0.009 0.000 0.869 125 T HN 0.721 nan 8.240 nan 0.000 0.437 126 I N 1.050 121.625 120.570 0.007 0.000 2.423 126 I HA -0.056 4.110 4.170 -0.007 0.000 0.254 126 I C 2.481 178.601 176.117 0.006 0.000 1.151 126 I CA 1.834 63.138 61.300 0.007 0.000 1.421 126 I CB -0.887 37.117 38.000 0.006 0.000 1.079 126 I HN 0.247 nan 8.210 nan 0.000 0.431 127 E N 2.300 122.503 120.200 0.005 0.000 2.007 127 E HA -0.230 4.116 4.350 -0.007 0.000 0.194 127 E C 2.512 179.116 176.600 0.007 0.000 0.999 127 E CA 2.538 58.941 56.400 0.005 0.000 0.811 127 E CB -1.197 28.506 29.700 0.005 0.000 0.762 127 E HN 0.702 nan 8.360 nan 0.000 0.450 128 K N 0.362 120.767 120.400 0.008 0.000 2.097 128 K HA 0.127 4.443 4.320 -0.007 0.000 0.206 128 K C 2.454 179.061 176.600 0.012 0.000 1.049 128 K CA 1.393 57.686 56.287 0.011 0.000 0.933 128 K CB -0.974 31.533 32.500 0.012 0.000 0.717 128 K HN 0.411 nan 8.250 nan 0.000 0.442 129 L N 0.394 121.624 121.223 0.012 0.000 1.970 129 L HA -0.219 4.116 4.340 -0.007 0.000 0.212 129 L C 3.328 180.203 176.870 0.008 0.000 1.071 129 L CA 2.361 57.209 54.840 0.013 0.000 0.751 129 L CB -0.505 41.562 42.059 0.013 0.000 0.889 129 L HN 0.533 nan 8.230 nan 0.000 0.432 130 K N -0.062 120.341 120.400 0.006 0.000 2.360 130 K HA -0.174 4.142 4.320 -0.007 0.000 0.201 130 K C 1.618 178.220 176.600 0.004 0.000 1.046 130 K CA 1.567 57.856 56.287 0.003 0.000 0.945 130 K CB -0.814 31.687 32.500 0.002 0.000 0.750 130 K HN 0.545 nan 8.250 nan 0.000 0.464 131 E N -0.531 119.673 120.200 0.007 0.000 2.478 131 E HA -0.026 4.320 4.350 -0.007 0.000 0.198 131 E C 1.776 178.381 176.600 0.008 0.000 1.046 131 E CA 0.886 57.290 56.400 0.007 0.000 0.870 131 E CB 0.125 29.830 29.700 0.008 0.000 0.818 131 E HN 0.630 nan 8.360 nan 0.000 0.527 132 K N 0.650 121.055 120.400 0.009 0.000 2.440 132 K HA 0.247 4.563 4.320 -0.007 0.000 0.206 132 K C 0.769 177.373 176.600 0.007 0.000 1.025 132 K CA 0.571 56.864 56.287 0.010 0.000 1.135 132 K CB -0.567 31.941 32.500 0.014 0.000 0.856 132 K HN 0.109 nan 8.250 nan 0.000 0.502 133 K N -0.013 120.389 120.400 0.004 0.000 3.071 133 K HA -0.098 4.218 4.320 -0.007 0.000 0.265 133 K C 0.177 176.776 176.600 -0.002 0.000 1.060 133 K CA 1.535 57.822 56.287 0.001 0.000 0.767 133 K CB -2.718 29.782 32.500 0.000 0.000 1.241 133 K HN 0.387 nan 8.250 nan 0.000 0.486 134 L N -1.650 119.572 121.223 -0.001 0.000 2.271 134 L HA 0.994 5.330 4.340 -0.007 0.000 0.265 134 L C 0.585 177.450 176.870 -0.008 0.000 1.013 134 L CA -0.718 54.119 54.840 -0.005 0.000 0.820 134 L CB 1.877 43.937 42.059 0.003 0.000 1.352 134 L HN 0.937 nan 8.230 nan 0.000 0.443 135 A N 0.900 123.709 122.820 -0.018 0.000 2.488 135 A HA 0.785 5.101 4.320 -0.007 0.000 0.298 135 A C -2.680 174.890 177.584 -0.022 0.000 1.044 135 A CA -1.206 50.820 52.037 -0.018 0.000 0.693 135 A CB 1.147 20.131 19.000 -0.027 0.000 1.272 135 A HN 0.477 nan 8.150 nan 0.000 0.402 136 P HA 0.052 nan 4.420 nan 0.000 0.266 136 P C -0.183 177.111 177.300 -0.011 0.000 1.180 136 P CA 0.202 63.309 63.100 0.012 0.000 0.765 136 P CB 0.232 31.947 31.700 0.025 0.000 0.806 137 I N 1.602 122.175 120.570 0.006 0.000 2.575 137 I HA 0.098 4.263 4.170 -0.007 0.000 0.285 137 I C 1.295 177.442 176.117 0.051 0.000 1.085 137 I CA 0.284 61.557 61.300 -0.044 0.000 1.403 137 I CB 0.304 38.301 38.000 -0.004 0.000 1.409 137 I HN 0.391 nan 8.210 nan 0.000 0.557 138 T N 2.333 116.897 114.554 0.016 0.000 2.944 138 T HA 0.249 4.595 4.350 -0.007 0.000 0.284 138 T C 1.027 175.816 174.700 0.149 0.000 1.010 138 T CA -0.497 61.655 62.100 0.087 0.000 1.025 138 T CB 1.315 70.211 68.868 0.048 0.000 1.079 138 T HN 0.546 nan 8.240 nan 0.000 0.516 139 Y N 2.487 122.859 120.300 0.121 0.000 2.114 139 Y HA -0.024 4.521 4.550 -0.007 0.000 0.282 139 Y C -1.021 174.943 175.900 0.106 0.000 1.165 139 Y CA 1.987 60.200 58.100 0.188 0.000 1.148 139 Y CB -1.349 37.203 38.460 0.153 0.000 0.972 139 Y HN 0.535 nan 8.280 nan 0.000 0.504 140 P HA -0.141 nan 4.420 nan 0.000 0.217 140 P C 1.189 178.384 177.300 -0.174 0.000 1.151 140 P CA 1.882 64.925 63.100 -0.095 0.000 0.828 140 P CB -0.056 31.655 31.700 0.018 0.000 0.788 141 Q N -0.620 119.103 119.800 -0.128 0.000 2.050 141 Q HA -0.094 4.241 4.340 -0.007 0.000 0.202 141 Q C 2.409 178.323 176.000 -0.144 0.000 0.980 141 Q CA 1.847 57.570 55.803 -0.133 0.000 0.840 141 Q CB -1.099 27.519 28.738 -0.200 0.000 0.898 141 Q HN 0.241 nan 8.270 nan 0.000 0.424 142 G N 0.662 109.318 108.800 -0.241 0.000 2.422 142 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.218 142 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.218 142 G C 1.314 175.508 174.900 -1.177 0.000 1.146 142 G CA 0.539 45.280 45.100 -0.598 0.000 0.769 142 G HN 0.241 nan 8.290 nan 0.000 0.547 143 L N 1.161 121.771 121.223 -1.022 0.000 2.191 143 L HA 0.138 4.473 4.340 -0.007 0.000 0.212 143 L C 2.903 179.539 176.870 -0.390 0.000 1.103 143 L CA 1.865 56.286 54.840 -0.698 0.000 0.769 143 L CB -0.413 41.327 42.059 -0.532 0.000 0.908 143 L HN 0.244 nan 8.230 nan 0.000 0.438 144 A N -1.578 121.057 122.820 -0.309 0.000 1.984 144 A HA -0.028 4.288 4.320 -0.007 0.000 0.214 144 A C 2.059 179.519 177.584 -0.206 0.000 1.173 144 A CA 0.992 52.915 52.037 -0.190 0.000 0.673 144 A CB -0.637 18.290 19.000 -0.122 0.000 0.830 144 A HN 0.370 nan 8.150 nan 0.000 0.453 145 L N 0.118 121.187 121.223 -0.258 0.000 2.093 145 L HA -0.009 4.327 4.340 -0.007 0.000 0.208 145 L C 2.547 179.229 176.870 -0.314 0.000 1.085 145 L CA 2.022 56.655 54.840 -0.346 0.000 0.755 145 L CB -0.973 40.744 42.059 -0.571 0.000 0.904 145 L HN 0.335 nan 8.230 nan 0.000 0.435 146 A N -0.120 122.533 122.820 -0.278 0.000 1.908 146 A HA -0.232 4.084 4.320 -0.007 0.000 0.218 146 A C 2.591 180.075 177.584 -0.167 0.000 1.181 146 A CA 2.821 54.755 52.037 -0.172 0.000 0.627 146 A CB -1.025 17.920 19.000 -0.092 0.000 0.818 146 A HN 0.466 nan 8.150 nan 0.000 0.445 147 K N -0.031 120.272 120.400 -0.162 0.000 2.032 147 K HA -0.195 4.121 4.320 -0.007 0.000 0.209 147 K C 1.924 178.439 176.600 -0.142 0.000 1.048 147 K CA 1.986 58.199 56.287 -0.123 0.000 0.927 147 K CB -0.950 31.489 32.500 -0.102 0.000 0.712 147 K HN 0.739 nan 8.250 nan 0.000 0.441 148 E N 0.137 120.216 120.200 -0.203 0.000 2.118 148 E HA -0.146 4.200 4.350 -0.007 0.000 0.195 148 E C 1.917 178.318 176.600 -0.331 0.000 0.992 148 E CA 1.624 57.891 56.400 -0.223 0.000 0.804 148 E CB -0.205 29.355 29.700 -0.233 0.000 0.741 148 E HN 0.777 nan 8.360 nan 0.000 0.458 149 I N -2.409 117.868 120.570 -0.488 0.000 3.793 149 I HA 0.120 4.286 4.170 -0.007 0.000 0.315 149 I C -0.004 175.852 176.117 -0.435 0.000 1.275 149 I CA 0.359 61.113 61.300 -0.910 0.000 1.214 149 I CB 0.213 37.413 38.000 -1.333 0.000 1.018 149 I HN -0.099 nan 8.210 nan 0.000 0.439 150 D N 2.498 122.775 120.400 -0.206 0.000 2.723 150 D HA -0.181 4.454 4.640 -0.007 0.000 0.236 150 D C 0.353 176.647 176.300 -0.010 0.000 1.138 150 D CA 0.922 54.884 54.000 -0.063 0.000 0.676 150 D CB -0.840 39.960 40.800 0.001 0.000 1.069 150 D HN 0.778 nan 8.370 nan 0.000 0.430 151 S N -1.950 113.729 115.700 -0.034 0.000 2.564 151 S HA 0.263 4.729 4.470 -0.007 0.000 0.278 151 S C 1.630 176.257 174.600 0.045 0.000 1.333 151 S CA -0.375 57.844 58.200 0.031 0.000 1.048 151 S CB 1.927 65.149 63.200 0.036 0.000 0.900 151 S HN 0.097 nan 8.310 nan 0.000 0.505 152 V N 2.402 122.353 119.914 0.062 0.000 2.688 152 V HA 0.030 4.146 4.120 -0.007 0.000 0.256 152 V C 1.083 177.209 176.094 0.054 0.000 1.084 152 V CA 2.033 64.365 62.300 0.054 0.000 1.103 152 V CB -1.296 30.559 31.823 0.055 0.000 0.688 152 V HN 0.979 nan 8.190 nan 0.000 0.480 153 K N -1.601 118.838 120.400 0.066 0.000 2.639 153 K HA 0.260 4.576 4.320 -0.007 0.000 0.279 153 K C -2.010 174.668 176.600 0.130 0.000 0.976 153 K CA -0.731 55.604 56.287 0.080 0.000 0.861 153 K CB 1.640 34.168 32.500 0.046 0.000 1.436 153 K HN -0.087 nan 8.250 nan 0.000 0.400 154 Y N 4.247 124.556 120.300 0.014 0.000 2.352 154 Y HA 0.659 5.205 4.550 -0.007 0.000 0.339 154 Y C -1.714 174.210 175.900 0.040 0.000 0.992 154 Y CA -0.616 57.495 58.100 0.019 0.000 1.100 154 Y CB 1.046 39.502 38.460 -0.007 0.000 1.192 154 Y HN 0.460 nan 8.280 nan 0.000 0.458 155 L N 5.847 126.699 121.223 -0.618 0.000 2.455 155 L HA 0.518 4.853 4.340 -0.007 0.000 0.264 155 L C -1.060 175.417 176.870 -0.656 0.000 0.968 155 L CA -0.817 53.723 54.840 -0.500 0.000 0.827 155 L CB 2.638 44.532 42.059 -0.274 0.000 1.317 155 L HN 0.614 nan 8.230 nan 0.000 0.407 156 E N 1.510 121.435 120.200 -0.458 0.000 2.235 156 E HA 0.773 5.119 4.350 -0.007 0.000 0.265 156 E C -1.069 175.410 176.600 -0.201 0.000 0.940 156 E CA -0.748 55.460 56.400 -0.321 0.000 0.819 156 E CB 2.736 32.343 29.700 -0.155 0.000 1.206 156 E HN 0.692 nan 8.360 nan 0.000 0.409 157 C N -0.809 118.394 119.300 -0.162 0.000 3.275 157 C HA 0.685 5.141 4.460 -0.007 0.000 0.345 157 C C -1.064 173.880 174.990 -0.076 0.000 1.257 157 C CA -0.928 58.022 59.018 -0.113 0.000 1.203 157 C CB 1.063 28.721 27.740 -0.136 0.000 1.492 157 C HN 0.648 nan 8.230 nan 0.000 0.484 158 S N 0.449 116.125 115.700 -0.039 0.000 2.519 158 S HA 0.701 5.166 4.470 -0.007 0.000 0.309 158 S C 0.760 175.381 174.600 0.035 0.000 1.100 158 S CA 0.297 58.491 58.200 -0.010 0.000 1.059 158 S CB 1.542 64.727 63.200 -0.025 0.000 1.008 158 S HN 2.155 nan 8.310 nan 0.000 0.478 159 A N 4.678 127.559 122.820 0.102 0.000 2.016 159 A HA 0.113 4.429 4.320 -0.007 0.000 0.217 159 A C 1.843 179.569 177.584 0.237 0.000 1.162 159 A CA 0.882 53.041 52.037 0.203 0.000 0.662 159 A CB -0.577 18.589 19.000 0.277 0.000 0.812 159 A HN 0.893 nan 8.150 nan 0.000 0.450 160 L N -0.108 121.147 121.223 0.054 0.000 2.109 160 L HA -0.087 4.249 4.340 -0.007 0.000 0.207 160 L C 2.525 179.285 176.870 -0.183 0.000 1.086 160 L CA 2.156 56.783 54.840 -0.355 0.000 0.760 160 L CB -0.113 41.564 42.059 -0.636 0.000 0.910 160 L HN 0.552 nan 8.230 nan 0.000 0.437 161 T N -5.056 109.446 114.554 -0.086 0.000 3.015 161 T HA 0.076 4.422 4.350 -0.007 0.000 0.250 161 T C 1.123 175.817 174.700 -0.009 0.000 1.057 161 T CA 0.452 62.519 62.100 -0.055 0.000 1.066 161 T CB 0.318 69.154 68.868 -0.053 0.000 0.959 161 T HN 0.480 nan 8.240 nan 0.000 0.488 162 Q N -0.394 119.417 119.800 0.019 0.000 2.385 162 Q HA -0.142 4.194 4.340 -0.007 0.000 0.215 162 Q C 0.064 176.078 176.000 0.024 0.000 0.671 162 Q CA 0.229 56.060 55.803 0.047 0.000 1.335 162 Q CB -1.064 27.711 28.738 0.062 0.000 1.425 162 Q HN 0.523 nan 8.270 nan 0.000 0.781 163 R N 0.437 120.936 120.500 -0.001 0.000 2.473 163 R HA 0.136 4.471 4.340 -0.007 0.000 0.315 163 R C 1.184 177.469 176.300 -0.025 0.000 0.972 163 R CA 1.658 57.749 56.100 -0.015 0.000 1.047 163 R CB -0.227 30.058 30.300 -0.026 0.000 0.932 163 R HN 0.498 nan 8.270 nan 0.000 0.411 164 G N 3.571 112.356 108.800 -0.025 0.000 2.162 164 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.260 164 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.260 164 G C 0.543 175.406 174.900 -0.062 0.000 0.976 164 G CA 0.347 45.418 45.100 -0.050 0.000 0.655 164 G HN 0.583 nan 8.290 nan 0.000 0.533 165 L N 0.734 121.949 121.223 -0.013 0.000 1.988 165 L HA 0.271 4.606 4.340 -0.007 0.000 0.207 165 L C 3.172 180.051 176.870 0.014 0.000 1.071 165 L CA 3.785 58.630 54.840 0.008 0.000 0.744 165 L CB -1.036 41.097 42.059 0.123 0.000 0.893 165 L HN 0.579 nan 8.230 nan 0.000 0.433 166 K N -1.368 119.097 120.400 0.110 0.000 2.113 166 K HA -0.206 4.110 4.320 -0.007 0.000 0.208 166 K C 1.942 178.558 176.600 0.027 0.000 1.047 166 K CA 2.357 58.733 56.287 0.149 0.000 0.928 166 K CB -2.064 30.547 32.500 0.184 0.000 0.716 166 K HN 0.628 nan 8.250 nan 0.000 0.446 167 T N 0.466 115.006 114.554 -0.023 0.000 2.867 167 T HA -0.072 4.274 4.350 -0.007 0.000 0.268 167 T C 2.124 176.745 174.700 -0.130 0.000 1.057 167 T CA 1.203 63.271 62.100 -0.054 0.000 1.136 167 T CB -0.217 68.620 68.868 -0.052 0.000 0.874 167 T HN 0.232 nan 8.240 nan 0.000 0.466 168 V N 0.865 120.629 119.914 -0.251 0.000 2.332 168 V HA -0.150 3.966 4.120 -0.007 0.000 0.248 168 V C 2.079 177.893 176.094 -0.466 0.000 1.055 168 V CA 1.743 63.785 62.300 -0.429 0.000 1.038 168 V CB -0.723 30.674 31.823 -0.709 0.000 0.651 168 V HN 0.412 nan 8.190 nan 0.000 0.450 169 F N 0.903 120.683 119.950 -0.284 0.000 2.219 169 F HA 0.045 4.569 4.527 -0.004 0.000 0.294 169 F C 2.566 178.286 175.800 -0.133 0.000 1.086 169 F CA 1.162 58.992 58.000 -0.284 0.000 1.330 169 F CB -1.339 37.272 39.000 -0.649 0.000 1.047 169 F HN 0.281 nan 8.300 nan 0.000 0.495 170 D N -0.197 120.245 120.400 0.070 0.000 2.218 170 D HA -0.116 4.520 4.640 -0.007 0.000 0.204 170 D C 1.706 178.029 176.300 0.038 0.000 0.976 170 D CA 1.381 55.425 54.000 0.073 0.000 0.853 170 D CB -0.460 40.382 40.800 0.069 0.000 0.939 170 D HN 0.286 nan 8.370 nan 0.000 0.481 171 E N -0.708 119.466 120.200 -0.044 0.000 2.479 171 E HA 0.322 4.668 4.350 -0.007 0.000 0.193 171 E C 2.386 178.985 176.600 -0.003 0.000 1.049 171 E CA 0.553 56.946 56.400 -0.012 0.000 0.870 171 E CB 0.575 30.268 29.700 -0.013 0.000 0.944 171 E HN 0.537 nan 8.360 nan 0.000 0.492 172 A N 1.265 124.076 122.820 -0.015 0.000 1.908 172 A HA -0.163 4.152 4.320 -0.007 0.000 0.218 172 A C 2.199 179.810 177.584 0.046 0.000 1.181 172 A CA 1.051 53.096 52.037 0.014 0.000 0.627 172 A CB -0.452 18.561 19.000 0.022 0.000 0.818 172 A HN 0.173 nan 8.150 nan 0.000 0.445 173 I N -0.962 119.647 120.570 0.064 0.000 2.315 173 I HA -0.201 3.965 4.170 -0.007 0.000 0.248 173 I C 2.659 178.803 176.117 0.046 0.000 1.117 173 I CA 0.990 62.328 61.300 0.063 0.000 1.404 173 I CB -0.167 37.880 38.000 0.078 0.000 1.071 173 I HN 0.252 nan 8.210 nan 0.000 0.419 174 R N 0.432 120.955 120.500 0.039 0.000 2.148 174 R HA -0.035 4.301 4.340 -0.007 0.000 0.227 174 R C 2.232 178.550 176.300 0.031 0.000 1.103 174 R CA 1.157 57.276 56.100 0.032 0.000 0.983 174 R CB -0.354 29.963 30.300 0.028 0.000 0.874 174 R HN 0.317 nan 8.270 nan 0.000 0.451 175 A N 0.519 123.358 122.820 0.031 0.000 2.172 175 A HA -0.029 4.287 4.320 -0.007 0.000 0.216 175 A C 2.026 179.630 177.584 0.034 0.000 1.154 175 A CA 0.886 52.943 52.037 0.033 0.000 0.701 175 A CB 0.036 19.058 19.000 0.037 0.000 0.789 175 A HN 0.078 nan 8.150 nan 0.000 0.465 176 V N -0.354 119.580 119.914 0.033 0.000 2.484 176 V HA 0.120 4.236 4.120 -0.007 0.000 0.236 176 V C 1.083 177.193 176.094 0.027 0.000 1.062 176 V CA 0.879 63.197 62.300 0.029 0.000 1.081 176 V CB -0.855 30.986 31.823 0.029 0.000 0.751 176 V HN 0.566 nan 8.190 nan 0.000 0.484 177 L N 0.000 121.240 121.223 0.029 0.000 2.949 177 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 177 L CA 0.000 54.856 54.840 0.026 0.000 0.813 177 L CB 0.000 42.075 42.059 0.027 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502