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 1i4l_1_D DATA FIRST_RESID 2 DATA SEQUENCE QAIKCVVVGD GAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVMVDGKPV DATA SEQUENCE NLGLWDTAGQ EDYDRLRPLS YPQTDVFLIC FSLVSPASFE NVRAKWYPEV DATA SEQUENCE RHHCPNTPII LVGTKLDLRD DKDTIEKLKE KKLTPITYPQ GLAMAKEIGA DATA SEQUENCE VKYLECSALT QRGLKTVFDE AIRAVLC 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.022 176.000 0.036 0.000 1.003 2 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 2 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 3 A N 2.756 125.598 122.820 0.037 0.000 2.256 3 A HA 0.696 5.017 4.320 0.000 0.000 0.317 3 A C -1.140 176.471 177.584 0.046 0.000 1.318 3 A CA -0.309 51.756 52.037 0.046 0.000 0.894 3 A CB 0.131 19.159 19.000 0.047 0.000 1.165 3 A HN 0.391 nan 8.150 nan 0.000 0.525 4 I N 1.855 122.460 120.570 0.057 0.000 2.433 4 I HA 0.360 4.530 4.170 0.000 0.000 0.292 4 I C 0.226 176.381 176.117 0.064 0.000 1.001 4 I CA -0.240 61.090 61.300 0.050 0.000 1.119 4 I CB 2.042 40.076 38.000 0.057 0.000 1.289 4 I HN 0.621 nan 8.210 nan 0.000 0.438 5 K N 5.762 126.174 120.400 0.019 0.000 2.263 5 K HA 0.524 4.844 4.320 0.000 0.000 0.272 5 K C -1.354 175.207 176.600 -0.065 0.000 1.033 5 K CA -0.365 55.921 56.287 -0.002 0.000 0.884 5 K CB 1.032 33.455 32.500 -0.128 0.000 1.107 5 K HN 0.769 nan 8.250 nan 0.000 0.460 6 C N 5.575 124.897 119.300 0.037 0.000 2.301 6 C HA 0.531 4.991 4.460 0.000 0.000 0.323 6 C C -0.606 174.398 174.990 0.023 0.000 1.265 6 C CA -0.507 58.508 59.018 -0.005 0.000 1.503 6 C CB 0.148 27.951 27.740 0.104 0.000 2.195 6 C HN 0.609 nan 8.230 nan 0.000 0.477 7 V N 7.085 126.886 119.914 -0.187 0.000 2.427 7 V HA 0.422 4.542 4.120 0.000 0.000 0.286 7 V C 0.023 176.113 176.094 -0.006 0.000 1.034 7 V CA -0.373 61.875 62.300 -0.087 0.000 0.893 7 V CB 1.614 33.255 31.823 -0.304 0.000 0.982 7 V HN 0.701 nan 8.190 nan 0.000 0.452 8 V N 6.317 126.289 119.914 0.096 0.000 2.350 8 V HA 0.518 4.638 4.120 0.000 0.000 0.276 8 V C 0.062 176.168 176.094 0.020 0.000 1.028 8 V CA -0.291 62.042 62.300 0.055 0.000 0.860 8 V CB 1.465 33.335 31.823 0.078 0.000 0.990 8 V HN 0.761 nan 8.190 nan 0.000 0.453 9 V N 2.103 121.978 119.914 -0.065 0.000 3.113 9 V HA 1.158 5.278 4.120 0.000 0.000 0.316 9 V C 0.089 175.848 176.094 -0.558 0.000 1.125 9 V CA -0.316 61.800 62.300 -0.307 0.000 1.026 9 V CB 1.637 33.270 31.823 -0.318 0.000 1.080 9 V HN 1.468 nan 8.190 nan 0.000 0.444 10 G N -0.020 108.102 108.800 -1.131 0.000 2.326 10 G HA2 0.139 4.099 3.960 0.000 0.000 0.478 10 G HA3 0.139 4.099 3.960 0.000 0.000 0.478 10 G C -1.111 173.857 174.900 0.112 0.000 1.551 10 G CA -0.536 44.113 45.100 -0.752 0.000 0.946 10 G HN 1.030 nan 8.290 nan 0.000 0.671 11 D N 0.092 121.020 120.400 0.881 0.000 2.795 11 D HA 0.256 4.896 4.640 0.000 0.000 0.221 11 D C 1.494 177.997 176.300 0.338 0.000 1.108 11 D CA 1.920 56.304 54.000 0.639 0.000 0.832 11 D CB 0.692 41.771 40.800 0.465 0.000 1.183 11 D HN 0.843 nan 8.370 nan 0.000 0.503 12 G N 0.899 109.868 108.800 0.282 0.000 2.664 12 G HA2 0.340 4.300 3.960 0.000 0.000 0.242 12 G HA3 0.340 4.300 3.960 0.000 0.000 0.242 12 G C 0.846 175.834 174.900 0.146 0.000 1.225 12 G CA 0.474 45.680 45.100 0.176 0.000 0.849 12 G HN 0.959 nan 8.290 nan 0.000 0.581 13 A N -1.175 121.707 122.820 0.103 0.000 3.553 13 A HA -0.237 4.083 4.320 0.000 0.000 0.261 13 A C 2.045 179.678 177.584 0.083 0.000 1.096 13 A CA 2.342 54.431 52.037 0.087 0.000 1.308 13 A CB -2.312 16.745 19.000 0.096 0.000 1.084 13 A HN 2.175 nan 8.150 nan 0.000 0.914 14 V N -3.309 116.660 119.914 0.092 0.000 2.548 14 V HA 0.442 4.562 4.120 0.000 0.000 0.249 14 V C 2.123 178.234 176.094 0.028 0.000 1.055 14 V CA 1.894 64.234 62.300 0.068 0.000 1.065 14 V CB -0.577 31.299 31.823 0.088 0.000 0.681 14 V HN 2.558 nan 8.190 nan 0.000 0.462 15 G N -0.067 108.748 108.800 0.025 0.000 2.155 15 G HA2 -0.179 3.781 3.960 0.000 0.000 0.135 15 G HA3 -0.179 3.781 3.960 0.000 0.000 0.135 15 G C 0.456 175.347 174.900 -0.015 0.000 1.023 15 G CA 0.244 45.346 45.100 0.004 0.000 0.688 15 G HN 0.478 nan 8.290 nan 0.000 0.499 16 K N -0.253 120.143 120.400 -0.006 0.000 2.057 16 K HA -0.063 4.257 4.320 0.000 0.000 0.207 16 K C 2.551 179.142 176.600 -0.015 0.000 1.049 16 K CA 1.905 58.190 56.287 -0.003 0.000 0.931 16 K CB -0.203 32.300 32.500 0.006 0.000 0.714 16 K HN 0.354 nan 8.250 nan 0.000 0.440 17 T N 0.674 115.208 114.554 -0.033 0.000 2.737 17 T HA -0.138 4.212 4.350 0.000 0.000 0.265 17 T C 2.132 176.724 174.700 -0.180 0.000 1.038 17 T CA 1.049 63.105 62.100 -0.072 0.000 1.144 17 T CB -0.422 68.420 68.868 -0.043 0.000 0.866 17 T HN 0.287 nan 8.240 nan 0.000 0.434 18 C N 1.016 120.197 119.300 -0.198 0.000 2.432 18 C HA 0.091 4.552 4.460 0.000 0.000 0.280 18 C C 2.604 177.502 174.990 -0.154 0.000 1.353 18 C CA 0.044 58.875 59.018 -0.313 0.000 1.766 18 C CB -1.333 26.146 27.740 -0.435 0.000 1.924 18 C HN 0.448 nan 8.230 nan 0.000 0.509 19 L N 0.276 121.463 121.223 -0.061 0.000 2.083 19 L HA -0.066 4.274 4.340 0.000 0.000 0.209 19 L C 2.166 179.072 176.870 0.061 0.000 1.083 19 L CA 1.935 56.797 54.840 0.037 0.000 0.752 19 L CB -0.488 41.599 42.059 0.048 0.000 0.899 19 L HN 0.294 nan 8.230 nan 0.000 0.433 20 L N -1.653 119.527 121.223 -0.070 0.000 2.209 20 L HA -0.067 4.273 4.340 0.000 0.000 0.207 20 L C 2.335 178.943 176.870 -0.437 0.000 1.094 20 L CA 0.646 55.362 54.840 -0.206 0.000 0.790 20 L CB -0.206 41.677 42.059 -0.292 0.000 0.932 20 L HN 0.222 nan 8.230 nan 0.000 0.447 21 I N -1.149 119.134 120.570 -0.479 0.000 2.333 21 I HA -0.227 3.943 4.170 0.000 0.000 0.246 21 I C 2.776 178.777 176.117 -0.193 0.000 1.106 21 I CA 0.942 61.989 61.300 -0.422 0.000 1.411 21 I CB -0.115 37.681 38.000 -0.341 0.000 1.082 21 I HN 0.160 nan 8.210 nan 0.000 0.420 22 S N 0.243 115.880 115.700 -0.105 0.000 2.356 22 S HA -0.260 4.210 4.470 0.000 0.000 0.223 22 S C 2.175 176.790 174.600 0.024 0.000 1.032 22 S CA 1.464 59.673 58.200 0.015 0.000 1.005 22 S CB -0.385 62.883 63.200 0.114 0.000 0.867 22 S HN 0.462 nan 8.310 nan 0.000 0.449 23 Y N 2.483 122.709 120.300 -0.124 0.000 2.089 23 Y HA -0.127 4.422 4.550 -0.000 0.000 0.282 23 Y C 2.905 178.679 175.900 -0.211 0.000 1.139 23 Y CA 2.524 60.515 58.100 -0.181 0.000 1.123 23 Y CB -1.281 36.956 38.460 -0.373 0.000 0.980 23 Y HN 0.471 nan 8.280 nan 0.000 0.493 24 T N -3.619 110.724 114.554 -0.352 0.000 2.951 24 T HA -0.089 4.261 4.350 0.000 0.000 0.268 24 T C 1.480 176.045 174.700 -0.225 0.000 1.073 24 T CA 1.608 63.487 62.100 -0.369 0.000 1.134 24 T CB -0.830 67.923 68.868 -0.193 0.000 0.884 24 T HN 0.518 nan 8.240 nan 0.000 0.479 25 T N -1.837 112.622 114.554 -0.159 0.000 3.004 25 T HA 0.230 4.580 4.350 0.000 0.000 0.266 25 T C 0.483 175.140 174.700 -0.072 0.000 0.986 25 T CA -0.211 61.831 62.100 -0.096 0.000 0.902 25 T CB -0.266 68.568 68.868 -0.057 0.000 1.118 25 T HN 0.309 nan 8.240 nan 0.000 0.522 26 N N 1.895 120.554 118.700 -0.069 0.000 2.727 26 N HA -0.101 4.639 4.740 0.000 0.000 0.251 26 N C -0.298 175.218 175.510 0.009 0.000 1.040 26 N CA 0.995 54.029 53.050 -0.025 0.000 0.712 26 N CB -1.594 36.870 38.487 -0.038 0.000 0.912 26 N HN 1.014 nan 8.380 nan 0.000 0.545 27 A N -0.185 122.653 122.820 0.030 0.000 2.594 27 A HA 0.656 4.976 4.320 0.000 0.000 0.296 27 A C -1.176 176.479 177.584 0.118 0.000 1.061 27 A CA -0.703 51.376 52.037 0.069 0.000 0.689 27 A CB 0.999 20.020 19.000 0.035 0.000 1.280 27 A HN 0.086 nan 8.150 nan 0.000 0.406 28 F N 3.297 123.242 119.950 -0.009 0.000 2.404 28 F HA 0.554 5.082 4.527 0.001 0.000 0.345 28 F C -1.074 174.729 175.800 0.006 0.000 1.110 28 F CA -1.646 56.351 58.000 -0.006 0.000 1.130 28 F CB 1.817 40.816 39.000 -0.001 0.000 1.129 28 F HN 0.428 nan 8.300 nan 0.000 0.500 29 P HA 0.010 nan 4.420 nan 0.000 0.237 29 P C 1.326 178.574 177.300 -0.086 0.000 1.178 29 P CA 0.725 63.714 63.100 -0.184 0.000 0.766 29 P CB -0.049 31.499 31.700 -0.254 0.000 0.876 30 G N 0.829 109.606 108.800 -0.039 0.000 2.621 30 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 30 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 30 G C 0.422 175.384 174.900 0.104 0.000 1.127 30 G CA 0.217 45.390 45.100 0.121 0.000 0.747 30 G HN 0.420 nan 8.290 nan 0.000 0.561 31 E N -0.420 119.860 120.200 0.133 0.000 2.042 31 E HA 0.415 4.765 4.350 0.000 0.000 0.260 31 E C -0.402 176.430 176.600 0.386 0.000 0.975 31 E CA -0.972 55.557 56.400 0.216 0.000 0.799 31 E CB 0.389 30.252 29.700 0.271 0.000 1.131 31 E HN 0.363 nan 8.360 nan 0.000 0.423 32 Y N 0.974 121.272 120.300 -0.003 0.000 4.766 32 Y HA -0.290 4.261 4.550 0.002 0.000 0.289 32 Y C 0.361 176.242 175.900 -0.031 0.000 0.965 32 Y CA 0.339 58.430 58.100 -0.015 0.000 1.738 32 Y CB -1.323 37.128 38.460 -0.015 0.000 1.062 32 Y HN 0.576 nan 8.280 nan 0.000 0.440 33 I N -0.335 120.290 120.570 0.093 0.000 7.772 33 I HA -0.198 3.972 4.170 0.000 0.000 0.126 33 I C -1.654 174.474 176.117 0.018 0.000 1.801 33 I CA 0.165 61.473 61.300 0.014 0.000 2.133 33 I CB -1.318 36.671 38.000 -0.019 0.000 3.629 33 I HN 0.105 nan 8.210 nan 0.000 0.198 34 P HA 0.014 nan 4.420 nan 0.000 0.265 34 P C 0.239 177.531 177.300 -0.012 0.000 1.187 34 P CA 0.333 63.438 63.100 0.010 0.000 0.766 34 P CB 0.274 31.986 31.700 0.021 0.000 0.820 35 T N 1.163 115.696 114.554 -0.036 0.000 1.850 35 T HA -0.110 4.240 4.350 0.000 0.000 0.500 35 T C 0.673 175.308 174.700 -0.107 0.000 1.020 35 T CA 0.208 62.265 62.100 -0.072 0.000 2.773 35 T CB -0.735 68.084 68.868 -0.081 0.000 1.382 35 T HN 0.214 nan 8.240 nan 0.000 0.375 36 V N 6.115 125.915 119.914 -0.190 0.000 2.740 36 V HA 0.145 4.265 4.120 0.000 0.000 0.303 36 V C 1.308 177.218 176.094 -0.306 0.000 1.054 36 V CA 0.350 62.413 62.300 -0.395 0.000 1.106 36 V CB -0.516 30.916 31.823 -0.650 0.000 0.957 36 V HN 1.075 nan 8.190 nan 0.000 0.486 37 F N 0.177 120.097 119.950 -0.049 0.000 3.006 37 F HA -0.217 4.311 4.527 0.001 0.000 0.289 37 F C 0.921 176.641 175.800 -0.134 0.000 0.772 37 F CA 0.534 58.489 58.000 -0.076 0.000 1.162 37 F CB -0.899 38.065 39.000 -0.060 0.000 1.382 37 F HN 0.595 nan 8.300 nan 0.000 0.406 38 D N 1.388 121.760 120.400 -0.046 0.000 2.339 38 D HA 0.187 4.827 4.640 0.000 0.000 0.245 38 D C 0.177 176.197 176.300 -0.467 0.000 1.115 38 D CA 0.263 54.085 54.000 -0.297 0.000 0.917 38 D CB 0.658 41.206 40.800 -0.422 0.000 1.192 38 D HN 0.139 nan 8.370 nan 0.000 0.428 39 N N 1.146 119.469 118.700 -0.629 0.000 2.432 39 N HA 0.367 5.107 4.740 0.000 0.000 0.292 39 N C -1.040 174.007 175.510 -0.772 0.000 1.193 39 N CA -0.334 52.388 53.050 -0.547 0.000 0.878 39 N CB 1.248 39.371 38.487 -0.607 0.000 1.252 39 N HN 0.318 nan 8.380 nan 0.000 0.520 40 Y N -0.814 119.398 120.300 -0.146 0.000 2.524 40 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 40 Y C 0.362 176.218 175.900 -0.074 0.000 1.005 40 Y CA -0.931 57.109 58.100 -0.101 0.000 1.025 40 Y CB 1.624 40.042 38.460 -0.069 0.000 1.275 40 Y HN 0.471 nan 8.280 nan 0.000 0.460 41 S N 0.797 116.539 115.700 0.071 0.000 2.671 41 S HA 1.023 5.493 4.470 0.000 0.000 0.299 41 S C -0.923 173.687 174.600 0.017 0.000 1.116 41 S CA -0.501 57.725 58.200 0.045 0.000 0.912 41 S CB 2.321 65.526 63.200 0.009 0.000 1.130 41 S HN 1.285 nan 8.310 nan 0.000 0.501 42 A N 1.020 123.847 122.820 0.012 0.000 2.604 42 A HA 0.728 5.048 4.320 0.000 0.000 0.295 42 A C -1.754 175.824 177.584 -0.011 0.000 1.067 42 A CA -0.979 51.035 52.037 -0.039 0.000 0.683 42 A CB 1.166 20.105 19.000 -0.101 0.000 1.281 42 A HN 0.744 nan 8.150 nan 0.000 0.407 43 N N 1.035 119.712 118.700 -0.037 0.000 2.518 43 N HA 0.516 5.256 4.740 0.000 0.000 0.254 43 N C -0.687 174.813 175.510 -0.017 0.000 0.979 43 N CA -0.120 52.922 53.050 -0.013 0.000 0.930 43 N CB 1.886 40.362 38.487 -0.019 0.000 1.152 43 N HN 0.896 nan 8.380 nan 0.000 0.505 44 V N -0.590 119.335 119.914 0.018 0.000 2.960 44 V HA 0.613 4.733 4.120 0.000 0.000 0.315 44 V C 0.008 176.123 176.094 0.036 0.000 1.087 44 V CA -0.972 61.346 62.300 0.030 0.000 0.982 44 V CB 2.509 34.382 31.823 0.083 0.000 1.039 44 V HN 0.328 nan 8.190 nan 0.000 0.437 45 M N 3.144 122.764 119.600 0.033 0.000 2.111 45 M HA 0.392 4.872 4.480 0.000 0.000 0.351 45 M C -0.617 175.708 176.300 0.041 0.000 1.214 45 M CA -0.231 55.087 55.300 0.031 0.000 1.120 45 M CB 1.021 33.634 32.600 0.020 0.000 1.443 45 M HN 0.611 nan 8.290 nan 0.000 0.429 46 V N 4.674 124.615 119.914 0.044 0.000 2.174 46 V HA 0.142 4.262 4.120 0.000 0.000 0.259 46 V C -0.158 175.958 176.094 0.036 0.000 1.261 46 V CA -0.392 61.937 62.300 0.047 0.000 1.137 46 V CB -0.830 31.026 31.823 0.054 0.000 1.290 46 V HN 0.835 nan 8.190 nan 0.000 0.486 47 D N 3.634 124.053 120.400 0.032 0.000 3.830 47 D HA -0.140 4.500 4.640 0.000 0.000 0.247 47 D C 1.195 177.508 176.300 0.022 0.000 1.073 47 D CA 1.041 55.056 54.000 0.026 0.000 1.116 47 D CB -0.682 40.133 40.800 0.025 0.000 0.909 47 D HN 1.057 nan 8.370 nan 0.000 0.418 48 G N 1.676 110.488 108.800 0.020 0.000 2.361 48 G HA2 -0.353 3.607 3.960 0.000 0.000 0.294 48 G HA3 -0.353 3.607 3.960 0.000 0.000 0.294 48 G C 0.267 175.177 174.900 0.018 0.000 1.004 48 G CA 1.210 46.320 45.100 0.016 0.000 0.870 48 G HN 0.556 nan 8.290 nan 0.000 0.510 49 K N 0.154 120.567 120.400 0.021 0.000 2.545 49 K HA 0.421 4.741 4.320 0.000 0.000 0.252 49 K C -2.903 173.712 176.600 0.025 0.000 0.948 49 K CA -2.175 54.126 56.287 0.023 0.000 0.827 49 K CB 2.504 35.020 32.500 0.027 0.000 1.128 49 K HN -0.096 nan 8.250 nan 0.000 0.429 50 P HA 0.125 nan 4.420 nan 0.000 0.280 50 P C -1.152 176.164 177.300 0.026 0.000 1.300 50 P CA -0.387 62.725 63.100 0.020 0.000 0.785 50 P CB 0.900 32.608 31.700 0.014 0.000 0.874 51 V N 4.074 124.008 119.914 0.032 0.000 2.555 51 V HA 0.373 4.493 4.120 0.000 0.000 0.302 51 V C 0.239 176.358 176.094 0.042 0.000 1.038 51 V CA -0.644 61.681 62.300 0.042 0.000 0.887 51 V CB 2.158 34.015 31.823 0.056 0.000 0.991 51 V HN 0.440 nan 8.190 nan 0.000 0.434 52 N N 3.774 122.501 118.700 0.045 0.000 2.589 52 N HA 0.251 4.991 4.740 0.000 0.000 0.232 52 N C -1.061 174.489 175.510 0.067 0.000 1.015 52 N CA -0.433 52.644 53.050 0.045 0.000 0.931 52 N CB 1.289 39.798 38.487 0.038 0.000 1.150 52 N HN 0.592 nan 8.380 nan 0.000 0.512 53 L N 3.297 124.568 121.223 0.079 0.000 2.315 53 L HA 0.456 4.796 4.340 0.000 0.000 0.283 53 L C 0.599 177.545 176.870 0.126 0.000 1.089 53 L CA -0.208 54.700 54.840 0.114 0.000 0.833 53 L CB 0.704 42.849 42.059 0.144 0.000 1.170 53 L HN 0.499 nan 8.230 nan 0.000 0.442 54 G N 6.833 115.731 108.800 0.164 0.000 2.504 54 G HA2 0.492 4.452 3.960 0.000 0.000 0.326 54 G HA3 0.492 4.452 3.960 0.000 0.000 0.326 54 G C -0.756 174.345 174.900 0.335 0.000 1.073 54 G CA -0.522 44.714 45.100 0.227 0.000 1.030 54 G HN 0.552 nan 8.290 nan 0.000 0.448 55 L N 2.157 123.542 121.223 0.270 0.000 2.264 55 L HA 0.440 4.780 4.340 0.000 0.000 0.289 55 L C -0.750 176.303 176.870 0.306 0.000 1.044 55 L CA -0.853 54.180 54.840 0.321 0.000 0.807 55 L CB 1.274 43.486 42.059 0.255 0.000 1.192 55 L HN 0.418 nan 8.230 nan 0.000 0.425 56 W N 2.499 123.844 121.300 0.076 0.000 2.329 56 W HA 0.334 4.994 4.660 0.000 0.000 0.312 56 W C 0.286 176.851 176.519 0.076 0.000 1.054 56 W CA -0.492 56.887 57.345 0.057 0.000 1.245 56 W CB 0.935 30.398 29.460 0.005 0.000 1.255 56 W HN 0.352 nan 8.180 nan 0.000 0.436 57 D N 1.155 121.695 120.400 0.235 0.000 2.387 57 D HA 0.531 5.171 4.640 0.000 0.000 0.251 57 D C 0.411 176.803 176.300 0.154 0.000 1.141 57 D CA 0.307 54.421 54.000 0.191 0.000 0.987 57 D CB 1.436 42.364 40.800 0.213 0.000 1.116 57 D HN 0.374 nan 8.370 nan 0.000 0.491 58 T N -2.516 112.098 114.554 0.099 0.000 2.618 58 T HA 0.775 5.125 4.350 0.000 0.000 0.293 58 T C -1.357 173.344 174.700 0.002 0.000 1.093 58 T CA -0.814 61.314 62.100 0.047 0.000 1.061 58 T CB 0.836 69.731 68.868 0.046 0.000 1.498 58 T HN 0.420 nan 8.240 nan 0.000 0.494 59 A N -0.360 122.425 122.820 -0.057 0.000 2.385 59 A HA 0.764 5.084 4.320 0.000 0.000 0.290 59 A C 0.951 178.579 177.584 0.074 0.000 1.094 59 A CA -0.247 51.721 52.037 -0.115 0.000 0.729 59 A CB 1.018 19.647 19.000 -0.619 0.000 1.194 59 A HN 1.338 nan 8.150 nan 0.000 0.442 60 G N 0.786 109.691 108.800 0.175 0.000 2.511 60 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 60 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 60 G C 0.603 175.728 174.900 0.375 0.000 1.133 60 G CA 0.217 45.557 45.100 0.401 0.000 0.792 60 G HN 0.776 nan 8.290 nan 0.000 0.539 61 Q N 0.393 120.366 119.800 0.288 0.000 2.349 61 Q HA 0.068 4.409 4.340 0.000 0.000 0.287 61 Q C 0.919 177.100 176.000 0.303 0.000 1.044 61 Q CA 0.045 56.018 55.803 0.284 0.000 0.918 61 Q CB 0.818 29.743 28.738 0.313 0.000 1.242 61 Q HN 0.461 nan 8.270 nan 0.000 0.405 62 E N 1.999 122.312 120.200 0.189 0.000 2.130 62 E HA -0.259 4.091 4.350 0.000 0.000 0.196 62 E C 0.902 177.571 176.600 0.115 0.000 0.998 62 E CA 1.219 57.697 56.400 0.130 0.000 0.806 62 E CB 0.053 29.791 29.700 0.063 0.000 0.738 62 E HN 0.600 nan 8.360 nan 0.000 0.459 63 D N 0.125 120.583 120.400 0.097 0.000 2.239 63 D HA -0.192 4.448 4.640 0.000 0.000 0.202 63 D C 1.067 177.218 176.300 -0.248 0.000 0.993 63 D CA 1.330 55.268 54.000 -0.102 0.000 0.874 63 D CB -0.134 40.537 40.800 -0.215 0.000 0.922 63 D HN 0.404 nan 8.370 nan 0.000 0.464 64 Y N 0.631 120.958 120.300 0.045 0.000 2.485 64 Y HA 0.107 4.657 4.550 0.000 0.000 0.260 64 Y C 1.495 177.415 175.900 0.033 0.000 1.173 64 Y CA -0.418 57.693 58.100 0.018 0.000 1.252 64 Y CB 0.225 38.688 38.460 0.004 0.000 1.123 64 Y HN -0.191 nan 8.280 nan 0.000 0.524 65 D N 0.561 121.059 120.400 0.163 0.000 2.311 65 D HA -0.144 4.497 4.640 0.000 0.000 0.212 65 D C 1.650 177.998 176.300 0.080 0.000 0.972 65 D CA 1.055 55.137 54.000 0.137 0.000 0.887 65 D CB 0.236 41.094 40.800 0.097 0.000 0.915 65 D HN 0.343 nan 8.370 nan 0.000 0.497 66 R N 0.030 120.553 120.500 0.038 0.000 2.112 66 R HA 0.121 4.461 4.340 0.000 0.000 0.216 66 R C 2.040 178.334 176.300 -0.010 0.000 1.080 66 R CA 0.375 56.480 56.100 0.009 0.000 0.996 66 R CB -0.317 29.974 30.300 -0.015 0.000 0.902 66 R HN 0.223 nan 8.270 nan 0.000 0.449 67 L N -1.764 119.455 121.223 -0.005 0.000 2.741 67 L HA 0.463 4.804 4.340 0.000 0.000 0.237 67 L C 1.779 178.615 176.870 -0.057 0.000 1.178 67 L CA 0.058 54.880 54.840 -0.030 0.000 0.973 67 L CB 0.249 42.296 42.059 -0.019 0.000 1.255 67 L HN -0.052 nan 8.230 nan 0.000 0.498 68 R N 1.444 121.905 120.500 -0.065 0.000 2.064 68 R HA 0.117 4.457 4.340 0.000 0.000 0.221 68 R C -0.610 175.356 176.300 -0.557 0.000 1.136 68 R CA 0.686 56.688 56.100 -0.162 0.000 0.980 68 R CB -0.789 29.515 30.300 0.007 0.000 0.876 68 R HN 0.258 nan 8.270 nan 0.000 0.437 69 P HA -0.096 nan 4.420 nan 0.000 0.229 69 P C 0.646 177.552 177.300 -0.657 0.000 1.150 69 P CA 0.995 63.527 63.100 -0.947 0.000 0.765 69 P CB -0.023 31.366 31.700 -0.517 0.000 0.783 70 L N -1.050 119.933 121.223 -0.399 0.000 2.465 70 L HA -0.087 4.253 4.340 0.000 0.000 0.224 70 L C 1.965 178.707 176.870 -0.214 0.000 1.145 70 L CA 1.444 56.151 54.840 -0.222 0.000 0.834 70 L CB -0.598 41.394 42.059 -0.111 0.000 0.944 70 L HN 0.145 nan 8.230 nan 0.000 0.451 71 S N -2.713 112.789 115.700 -0.330 0.000 2.524 71 S HA 0.008 4.478 4.470 0.000 0.000 0.215 71 S C 1.591 175.950 174.600 -0.401 0.000 0.986 71 S CA -0.296 57.693 58.200 -0.352 0.000 0.911 71 S CB -0.169 63.001 63.200 -0.050 0.000 0.805 71 S HN 0.257 nan 8.310 nan 0.000 0.501 72 Y N 3.214 123.395 120.300 -0.198 0.000 2.314 72 Y HA 0.248 4.798 4.550 -0.000 0.000 0.293 72 Y C -1.594 174.232 175.900 -0.123 0.000 1.129 72 Y CA -1.645 56.404 58.100 -0.084 0.000 1.201 72 Y CB -2.058 36.487 38.460 0.142 0.000 0.999 72 Y HN 0.291 nan 8.280 nan 0.000 0.541 73 P HA -0.072 nan 4.420 nan 0.000 0.266 73 P C -0.010 177.227 177.300 -0.104 0.000 1.195 73 P CA 0.614 63.699 63.100 -0.025 0.000 0.768 73 P CB 0.866 32.544 31.700 -0.037 0.000 0.838 74 Q N -1.733 118.035 119.800 -0.054 0.000 2.489 74 Q HA -0.118 4.223 4.340 0.000 0.000 0.259 74 Q C -0.249 175.674 176.000 -0.128 0.000 0.934 74 Q CA 1.144 56.903 55.803 -0.074 0.000 1.131 74 Q CB -2.525 26.166 28.738 -0.078 0.000 1.472 74 Q HN 0.568 nan 8.270 nan 0.000 0.560 75 T N 0.128 114.596 114.554 -0.144 0.000 2.882 75 T HA 0.245 4.595 4.350 0.000 0.000 0.287 75 T C 1.000 175.624 174.700 -0.128 0.000 1.014 75 T CA -0.269 61.686 62.100 -0.242 0.000 1.049 75 T CB 0.688 69.291 68.868 -0.442 0.000 1.001 75 T HN 0.023 nan 8.240 nan 0.000 0.525 76 D N 0.009 120.324 120.400 -0.141 0.000 2.473 76 D HA 0.223 4.863 4.640 0.000 0.000 0.230 76 D C -0.073 176.211 176.300 -0.027 0.000 1.097 76 D CA 0.330 54.301 54.000 -0.049 0.000 0.861 76 D CB 0.972 41.757 40.800 -0.025 0.000 1.114 76 D HN 0.272 nan 8.370 nan 0.000 0.500 77 V N 1.140 120.996 119.914 -0.097 0.000 2.739 77 V HA 0.303 4.423 4.120 0.000 0.000 0.293 77 V C -1.825 174.208 176.094 -0.103 0.000 1.199 77 V CA -0.729 61.556 62.300 -0.025 0.000 0.931 77 V CB 0.930 32.752 31.823 -0.001 0.000 1.052 77 V HN -0.190 nan 8.190 nan 0.000 0.441 78 F N 6.304 126.238 119.950 -0.028 0.000 2.375 78 F HA 0.636 5.163 4.527 -0.000 0.000 0.333 78 F C 0.513 176.289 175.800 -0.039 0.000 1.104 78 F CA -0.514 57.462 58.000 -0.041 0.000 1.149 78 F CB 1.601 40.559 39.000 -0.070 0.000 1.190 78 F HN 0.335 nan 8.300 nan 0.000 0.533 79 L N 5.356 126.651 121.223 0.120 0.000 2.457 79 L HA 0.398 4.738 4.340 0.000 0.000 0.252 79 L C -0.628 176.267 176.870 0.043 0.000 1.132 79 L CA -0.309 54.550 54.840 0.031 0.000 0.938 79 L CB 0.392 42.399 42.059 -0.086 0.000 1.246 79 L HN 0.505 nan 8.230 nan 0.000 0.476 80 I N 1.367 121.992 120.570 0.091 0.000 2.587 80 I HA 0.017 4.188 4.170 0.000 0.000 0.284 80 I C 0.298 176.495 176.117 0.134 0.000 1.134 80 I CA 0.310 61.654 61.300 0.073 0.000 1.410 80 I CB 0.527 38.627 38.000 0.167 0.000 1.392 80 I HN 0.552 nan 8.210 nan 0.000 0.545 81 C N 6.804 126.149 119.300 0.074 0.000 2.401 81 C HA 0.811 5.271 4.460 0.000 0.000 0.356 81 C C -0.251 174.938 174.990 0.332 0.000 1.192 81 C CA -0.444 58.655 59.018 0.135 0.000 2.028 81 C CB 1.154 28.895 27.740 0.002 0.000 2.344 81 C HN 0.716 nan 8.230 nan 0.000 0.525 82 F N -0.401 119.638 119.950 0.148 0.000 2.672 82 F HA 0.566 5.094 4.527 0.000 0.000 0.311 82 F C -0.645 175.231 175.800 0.127 0.000 1.113 82 F CA -0.684 57.441 58.000 0.209 0.000 0.996 82 F CB 0.645 39.848 39.000 0.337 0.000 1.286 82 F HN 0.419 nan 8.300 nan 0.000 0.441 83 S N 3.203 118.936 115.700 0.054 0.000 2.499 83 S HA 0.382 4.852 4.470 0.000 0.000 0.275 83 S C 0.846 175.407 174.600 -0.066 0.000 1.257 83 S CA -0.648 57.503 58.200 -0.081 0.000 1.050 83 S CB 0.505 63.734 63.200 0.049 0.000 0.937 83 S HN 0.803 nan 8.310 nan 0.000 0.490 84 L N 4.870 125.956 121.223 -0.228 0.000 2.362 84 L HA -0.006 4.334 4.340 0.000 0.000 0.219 84 L C 1.554 178.432 176.870 0.014 0.000 1.134 84 L CA 0.474 55.258 54.840 -0.093 0.000 0.807 84 L CB -0.199 41.772 42.059 -0.147 0.000 0.927 84 L HN 0.582 nan 8.230 nan 0.000 0.447 85 V N -2.440 117.484 119.914 0.017 0.000 3.608 85 V HA 0.027 4.147 4.120 0.000 0.000 0.269 85 V C 1.022 177.164 176.094 0.080 0.000 1.245 85 V CA 0.401 62.726 62.300 0.041 0.000 1.138 85 V CB 0.424 32.263 31.823 0.026 0.000 0.841 85 V HN 0.272 nan 8.190 nan 0.000 0.451 86 S N 1.728 117.502 115.700 0.124 0.000 2.516 86 S HA 0.355 4.825 4.470 0.000 0.000 0.268 86 S C -1.155 173.593 174.600 0.246 0.000 1.251 86 S CA -1.323 56.976 58.200 0.165 0.000 1.153 86 S CB 1.415 64.717 63.200 0.170 0.000 1.009 86 S HN 0.205 nan 8.310 nan 0.000 0.479 87 P HA -0.059 nan 4.420 nan 0.000 0.218 87 P C 1.395 178.844 177.300 0.248 0.000 1.149 87 P CA 1.051 64.309 63.100 0.264 0.000 0.817 87 P CB 0.087 31.893 31.700 0.177 0.000 0.785 88 A N 0.643 123.565 122.820 0.171 0.000 1.865 88 A HA -0.159 4.161 4.320 0.000 0.000 0.217 88 A C 2.553 180.224 177.584 0.144 0.000 1.191 88 A CA 2.366 54.475 52.037 0.121 0.000 0.623 88 A CB -1.623 17.433 19.000 0.094 0.000 0.826 88 A HN 0.186 nan 8.150 nan 0.000 0.444 89 S N -1.018 114.810 115.700 0.213 0.000 2.370 89 S HA -0.159 4.311 4.470 0.000 0.000 0.226 89 S C 1.646 176.452 174.600 0.342 0.000 1.033 89 S CA 1.502 59.865 58.200 0.273 0.000 1.011 89 S CB -0.518 62.874 63.200 0.320 0.000 0.852 89 S HN 0.611 nan 8.310 nan 0.000 0.457 90 F N 2.676 122.744 119.950 0.197 0.000 2.216 90 F HA -0.087 4.441 4.527 0.000 0.000 0.300 90 F C 2.162 177.918 175.800 -0.073 0.000 1.085 90 F CA 1.491 59.504 58.000 0.022 0.000 1.326 90 F CB -0.542 38.433 39.000 -0.041 0.000 1.027 90 F HN 0.122 nan 8.300 nan 0.000 0.497 91 E N 0.574 120.676 120.200 -0.164 0.000 2.072 91 E HA -0.175 4.176 4.350 0.000 0.000 0.191 91 E C 1.828 178.296 176.600 -0.220 0.000 0.985 91 E CA 1.527 57.754 56.400 -0.289 0.000 0.801 91 E CB -0.577 29.039 29.700 -0.139 0.000 0.750 91 E HN 0.358 nan 8.360 nan 0.000 0.452 92 N N 0.092 118.720 118.700 -0.120 0.000 2.585 92 N HA -0.107 4.633 4.740 0.000 0.000 0.188 92 N C 1.509 176.922 175.510 -0.161 0.000 1.102 92 N CA 0.761 53.703 53.050 -0.179 0.000 0.920 92 N CB 0.115 38.479 38.487 -0.204 0.000 0.963 92 N HN 0.105 nan 8.380 nan 0.000 0.447 93 V N 1.705 121.593 119.914 -0.044 0.000 2.490 93 V HA -0.219 3.901 4.120 0.000 0.000 0.250 93 V C 2.416 178.529 176.094 0.033 0.000 1.061 93 V CA 1.856 64.212 62.300 0.093 0.000 1.064 93 V CB -0.375 31.421 31.823 -0.045 0.000 0.670 93 V HN 0.500 nan 8.190 nan 0.000 0.461 94 R N 0.009 120.452 120.500 -0.095 0.000 2.250 94 R HA 0.322 4.662 4.340 0.000 0.000 0.194 94 R C 2.127 178.406 176.300 -0.036 0.000 0.927 94 R CA 0.895 56.980 56.100 -0.026 0.000 1.052 94 R CB -0.334 29.893 30.300 -0.122 0.000 1.055 94 R HN 0.257 nan 8.270 nan 0.000 0.537 95 A N 1.565 124.313 122.820 -0.121 0.000 1.930 95 A HA -0.085 4.235 4.320 0.000 0.000 0.217 95 A C 2.001 179.471 177.584 -0.189 0.000 1.175 95 A CA 1.617 53.568 52.037 -0.143 0.000 0.627 95 A CB -0.127 18.776 19.000 -0.162 0.000 0.815 95 A HN 0.400 nan 8.150 nan 0.000 0.443 96 K N -2.660 117.562 120.400 -0.295 0.000 2.509 96 K HA 0.076 4.396 4.320 0.000 0.000 0.205 96 K C 1.758 178.213 176.600 -0.241 0.000 1.336 96 K CA 0.036 56.071 56.287 -0.420 0.000 0.912 96 K CB -0.291 31.703 32.500 -0.844 0.000 1.568 96 K HN 0.477 nan 8.250 nan 0.000 0.475 97 W N 0.575 121.901 121.300 0.044 0.000 2.352 97 W HA -0.246 4.414 4.660 -0.001 0.000 0.322 97 W C 2.160 178.681 176.519 0.004 0.000 1.208 97 W CA 0.815 58.185 57.345 0.042 0.000 1.286 97 W CB -0.726 28.786 29.460 0.086 0.000 1.167 97 W HN 0.206 nan 8.180 nan 0.000 0.469 98 Y N 1.904 122.298 120.300 0.158 0.000 2.132 98 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 98 Y C -0.901 174.984 175.900 -0.025 0.000 1.193 98 Y CA 1.793 59.907 58.100 0.024 0.000 1.157 98 Y CB -2.047 36.406 38.460 -0.012 0.000 0.966 98 Y HN -0.145 nan 8.280 nan 0.000 0.511 99 P HA -0.129 nan 4.420 nan 0.000 0.213 99 P C 1.565 178.748 177.300 -0.194 0.000 1.169 99 P CA 2.175 65.063 63.100 -0.354 0.000 0.885 99 P CB -0.138 31.446 31.700 -0.193 0.000 0.779 100 E N -0.142 120.023 120.200 -0.058 0.000 2.065 100 E HA -0.199 4.151 4.350 0.000 0.000 0.201 100 E C 1.859 178.433 176.600 -0.044 0.000 1.016 100 E CA 1.543 57.958 56.400 0.025 0.000 0.818 100 E CB -0.494 29.338 29.700 0.221 0.000 0.749 100 E HN -0.129 nan 8.360 nan 0.000 0.453 101 V N 1.131 120.897 119.914 -0.246 0.000 2.332 101 V HA -0.255 3.865 4.120 0.000 0.000 0.248 101 V C 2.484 178.266 176.094 -0.521 0.000 1.055 101 V CA 1.807 63.667 62.300 -0.734 0.000 1.038 101 V CB -0.493 30.707 31.823 -1.040 0.000 0.651 101 V HN 0.243 nan 8.190 nan 0.000 0.450 102 R N -0.956 119.327 120.500 -0.362 0.000 2.115 102 R HA -0.065 4.275 4.340 0.000 0.000 0.226 102 R C 2.211 178.396 176.300 -0.191 0.000 1.100 102 R CA 0.960 56.892 56.100 -0.279 0.000 0.980 102 R CB -1.120 28.958 30.300 -0.370 0.000 0.875 102 R HN 0.626 nan 8.270 nan 0.000 0.445 103 H N 0.328 119.221 119.070 -0.297 0.000 2.460 103 H HA -0.136 4.420 4.556 0.000 0.000 0.297 103 H C 1.130 176.238 175.328 -0.367 0.000 1.103 103 H CA 1.539 57.386 56.048 -0.335 0.000 1.292 103 H CB 0.364 29.886 29.762 -0.400 0.000 1.376 103 H HN 0.311 nan 8.280 nan 0.000 0.531 104 H N -1.617 117.527 119.070 0.124 0.000 2.393 104 H HA 0.155 4.711 4.556 0.000 0.000 0.307 104 H C 0.692 176.048 175.328 0.046 0.000 1.038 104 H CA 0.535 56.663 56.048 0.134 0.000 1.351 104 H CB -0.004 29.892 29.762 0.224 0.000 1.464 104 H HN 0.170 nan 8.280 nan 0.000 0.575 105 C N 5.009 124.381 119.300 0.119 0.000 2.566 105 C HA 0.251 4.711 4.460 0.000 0.000 0.300 105 C C -2.189 172.795 174.990 -0.010 0.000 1.147 105 C CA -1.242 57.821 59.018 0.075 0.000 1.644 105 C CB 0.225 28.068 27.740 0.171 0.000 1.691 105 C HN 0.257 nan 8.230 nan 0.000 0.440 106 P HA 0.210 nan 4.420 nan 0.000 0.247 106 P C -0.105 177.190 177.300 -0.008 0.000 1.756 106 P CA 0.714 63.787 63.100 -0.046 0.000 1.117 106 P CB -0.006 31.651 31.700 -0.071 0.000 1.869 107 N N -0.517 118.191 118.700 0.014 0.000 2.463 107 N HA -0.023 4.718 4.740 0.000 0.000 0.243 107 N C -0.711 174.831 175.510 0.054 0.000 1.465 107 N CA -0.098 52.971 53.050 0.031 0.000 2.304 107 N CB 0.017 38.520 38.487 0.028 0.000 1.407 107 N HN 0.176 nan 8.380 nan 0.000 0.935 108 T N 3.071 117.671 114.554 0.077 0.000 2.799 108 T HA 0.338 4.688 4.350 0.000 0.000 0.286 108 T C -2.484 172.294 174.700 0.131 0.000 0.973 108 T CA -0.899 61.278 62.100 0.129 0.000 1.035 108 T CB 1.687 70.707 68.868 0.253 0.000 0.932 108 T HN -0.027 nan 8.240 nan 0.000 0.469 109 P HA 0.229 nan 4.420 nan 0.000 0.267 109 P C -0.845 176.536 177.300 0.136 0.000 1.200 109 P CA -0.065 63.093 63.100 0.097 0.000 0.772 109 P CB 0.702 32.445 31.700 0.071 0.000 0.855 110 I N 2.172 122.808 120.570 0.109 0.000 2.582 110 I HA 0.344 4.514 4.170 0.000 0.000 0.292 110 I C -0.260 175.911 176.117 0.091 0.000 1.066 110 I CA -1.021 60.355 61.300 0.125 0.000 1.053 110 I CB 1.918 39.985 38.000 0.111 0.000 1.241 110 I HN 0.110 nan 8.210 nan 0.000 0.421 111 I N 6.304 126.925 120.570 0.085 0.000 2.410 111 I HA 0.303 4.473 4.170 0.000 0.000 0.286 111 I C -0.558 175.615 176.117 0.094 0.000 1.009 111 I CA -0.392 60.944 61.300 0.059 0.000 1.111 111 I CB 1.616 39.606 38.000 -0.017 0.000 1.262 111 I HN 0.316 nan 8.210 nan 0.000 0.443 112 L N 8.159 129.487 121.223 0.175 0.000 2.290 112 L HA 0.605 4.945 4.340 0.000 0.000 0.284 112 L C -0.504 176.537 176.870 0.284 0.000 1.078 112 L CA 0.118 55.136 54.840 0.297 0.000 0.815 112 L CB 0.947 43.234 42.059 0.379 0.000 1.162 112 L HN 0.360 nan 8.230 nan 0.000 0.435 113 V N 3.567 123.602 119.914 0.202 0.000 2.715 113 V HA 0.647 4.768 4.120 0.000 0.000 0.310 113 V C 0.492 176.488 176.094 -0.163 0.000 1.054 113 V CA -0.546 61.731 62.300 -0.038 0.000 0.928 113 V CB 1.726 33.460 31.823 -0.148 0.000 1.007 113 V HN 0.834 nan 8.190 nan 0.000 0.437 114 G N 1.340 109.924 108.800 -0.360 0.000 3.288 114 G HA2 0.458 4.418 3.960 0.000 0.000 0.337 114 G HA3 0.458 4.418 3.960 0.000 0.000 0.337 114 G C 0.268 174.891 174.900 -0.461 0.000 1.142 114 G CA -0.181 44.530 45.100 -0.648 0.000 1.304 114 G HN 0.816 nan 8.290 nan 0.000 0.475 115 T N -0.661 113.635 114.554 -0.430 0.000 2.930 115 T HA 0.302 4.652 4.350 0.000 0.000 0.306 115 T C 0.323 174.909 174.700 -0.190 0.000 1.045 115 T CA -0.248 61.713 62.100 -0.232 0.000 1.134 115 T CB 0.706 69.484 68.868 -0.151 0.000 0.961 115 T HN 0.637 nan 8.240 nan 0.000 0.545 116 K N 0.738 121.077 120.400 -0.103 0.000 3.795 116 K HA -0.118 4.202 4.320 0.000 0.000 0.287 116 K C -0.023 176.524 176.600 -0.087 0.000 1.083 116 K CA 0.096 56.343 56.287 -0.066 0.000 0.875 116 K CB -1.368 31.106 32.500 -0.043 0.000 1.413 116 K HN 0.526 nan 8.250 nan 0.000 0.447 117 L N 1.327 122.500 121.223 -0.085 0.000 2.591 117 L HA 0.018 4.358 4.340 0.000 0.000 0.228 117 L C 1.651 178.492 176.870 -0.048 0.000 1.133 117 L CA 1.507 56.300 54.840 -0.078 0.000 0.880 117 L CB 0.142 42.150 42.059 -0.085 0.000 1.033 117 L HN 0.476 nan 8.230 nan 0.000 0.450 118 D N -0.868 119.506 120.400 -0.044 0.000 2.197 118 D HA -0.102 4.538 4.640 0.000 0.000 0.212 118 D C 1.306 177.588 176.300 -0.029 0.000 0.963 118 D CA 0.582 54.560 54.000 -0.037 0.000 0.864 118 D CB -0.506 40.266 40.800 -0.048 0.000 1.009 118 D HN 0.170 nan 8.370 nan 0.000 0.479 119 L N 0.746 121.952 121.223 -0.028 0.000 2.994 119 L HA 0.243 4.583 4.340 0.000 0.000 0.256 119 L C 1.815 178.679 176.870 -0.010 0.000 1.315 119 L CA 0.379 55.209 54.840 -0.017 0.000 1.143 119 L CB -0.851 41.202 42.059 -0.010 0.000 1.530 119 L HN 0.043 nan 8.230 nan 0.000 0.422 120 R N -0.859 119.634 120.500 -0.011 0.000 2.287 120 R HA 0.136 4.476 4.340 0.000 0.000 0.197 120 R C -0.081 176.221 176.300 0.004 0.000 0.900 120 R CA 0.328 56.425 56.100 -0.004 0.000 1.052 120 R CB 0.741 31.036 30.300 -0.008 0.000 1.117 120 R HN 0.272 nan 8.270 nan 0.000 0.568 121 D N 1.483 121.883 120.400 -0.000 0.000 2.895 121 D HA 0.073 4.713 4.640 0.000 0.000 0.350 121 D C -1.223 175.076 176.300 -0.001 0.000 1.389 121 D CA -0.121 53.880 54.000 0.002 0.000 0.812 121 D CB 0.879 41.681 40.800 0.003 0.000 1.164 121 D HN 0.329 nan 8.370 nan 0.000 0.455 122 D N -0.875 119.524 120.400 -0.002 0.000 2.228 122 D HA 0.311 4.951 4.640 0.000 0.000 0.247 122 D C -0.271 176.028 176.300 -0.000 0.000 0.995 122 D CA -0.805 53.192 54.000 -0.004 0.000 0.903 122 D CB 1.091 41.886 40.800 -0.009 0.000 1.205 122 D HN -0.340 nan 8.370 nan 0.000 0.459 123 K N 1.413 121.812 120.400 -0.001 0.000 2.183 123 K HA 0.433 4.753 4.320 0.000 0.000 0.272 123 K C -0.828 175.773 176.600 0.002 0.000 1.113 123 K CA -0.296 55.992 56.287 0.001 0.000 0.949 123 K CB 0.735 33.235 32.500 -0.000 0.000 1.365 123 K HN 0.658 nan 8.250 nan 0.000 0.420 124 D N 0.082 120.484 120.400 0.005 0.000 1.752 124 D HA -0.179 4.461 4.640 0.000 0.000 0.182 124 D C 1.086 177.393 176.300 0.011 0.000 1.459 124 D CA 0.651 54.655 54.000 0.006 0.000 0.633 124 D CB -0.426 40.376 40.800 0.004 0.000 3.220 124 D HN 0.283 nan 8.370 nan 0.000 0.194 125 T N -0.207 114.354 114.554 0.012 0.000 2.951 125 T HA 0.018 4.368 4.350 0.000 0.000 0.268 125 T C 1.998 176.709 174.700 0.019 0.000 1.073 125 T CA 1.417 63.528 62.100 0.017 0.000 1.134 125 T CB -0.390 68.489 68.868 0.018 0.000 0.884 125 T HN 0.216 nan 8.240 nan 0.000 0.479 126 I N 1.275 121.854 120.570 0.015 0.000 2.264 126 I HA -0.070 4.100 4.170 0.000 0.000 0.248 126 I C 2.109 178.236 176.117 0.017 0.000 1.111 126 I CA 1.667 62.977 61.300 0.016 0.000 1.382 126 I CB -0.281 37.726 38.000 0.012 0.000 1.060 126 I HN 0.203 nan 8.210 nan 0.000 0.418 127 E N 0.527 120.736 120.200 0.015 0.000 2.042 127 E HA -0.081 4.269 4.350 0.000 0.000 0.189 127 E C 2.118 178.728 176.600 0.017 0.000 0.974 127 E CA 1.268 57.677 56.400 0.015 0.000 0.806 127 E CB -0.117 29.590 29.700 0.012 0.000 0.769 127 E HN 0.372 nan 8.360 nan 0.000 0.451 128 K N 0.148 120.558 120.400 0.018 0.000 2.362 128 K HA -0.028 4.292 4.320 0.000 0.000 0.200 128 K C 2.054 178.669 176.600 0.025 0.000 1.046 128 K CA 0.351 56.650 56.287 0.020 0.000 0.952 128 K CB 0.021 32.533 32.500 0.020 0.000 0.753 128 K HN 0.179 nan 8.250 nan 0.000 0.466 129 L N 1.086 122.324 121.223 0.026 0.000 2.072 129 L HA -0.168 4.172 4.340 0.000 0.000 0.205 129 L C 2.012 178.901 176.870 0.031 0.000 1.079 129 L CA 1.402 56.261 54.840 0.032 0.000 0.752 129 L CB -0.012 42.068 42.059 0.034 0.000 0.906 129 L HN 0.103 nan 8.230 nan 0.000 0.436 130 K N -0.429 119.986 120.400 0.026 0.000 2.148 130 K HA -0.231 4.089 4.320 0.000 0.000 0.204 130 K C 1.838 178.451 176.600 0.022 0.000 1.050 130 K CA 1.200 57.501 56.287 0.024 0.000 0.942 130 K CB -0.123 32.389 32.500 0.020 0.000 0.724 130 K HN 0.324 nan 8.250 nan 0.000 0.446 131 E N 1.865 122.078 120.200 0.021 0.000 2.219 131 E HA -0.218 4.133 4.350 0.000 0.000 0.198 131 E C 0.782 177.395 176.600 0.021 0.000 0.998 131 E CA 1.291 57.702 56.400 0.019 0.000 0.818 131 E CB 0.170 29.881 29.700 0.019 0.000 0.741 131 E HN 0.231 nan 8.360 nan 0.000 0.477 132 K N 0.128 120.543 120.400 0.024 0.000 2.372 132 K HA 0.080 4.400 4.320 0.000 0.000 0.200 132 K C 0.204 176.820 176.600 0.026 0.000 1.022 132 K CA -0.084 56.219 56.287 0.026 0.000 1.125 132 K CB 0.539 33.057 32.500 0.031 0.000 0.855 132 K HN -0.052 nan 8.250 nan 0.000 0.524 133 K N 1.359 121.774 120.400 0.025 0.000 3.218 133 K HA -0.164 4.156 4.320 0.000 0.000 0.276 133 K C -1.315 175.303 176.600 0.030 0.000 1.173 133 K CA 0.412 56.714 56.287 0.024 0.000 0.812 133 K CB -1.452 31.061 32.500 0.021 0.000 1.275 133 K HN 0.241 nan 8.250 nan 0.000 0.504 134 L N -0.687 120.557 121.223 0.035 0.000 2.359 134 L HA 0.597 4.937 4.340 0.000 0.000 0.256 134 L C 0.055 176.952 176.870 0.044 0.000 1.026 134 L CA -0.917 53.949 54.840 0.044 0.000 0.828 134 L CB 2.196 44.286 42.059 0.052 0.000 1.406 134 L HN 0.131 nan 8.230 nan 0.000 0.413 135 T N 0.670 115.256 114.554 0.053 0.000 2.900 135 T HA 0.577 4.927 4.350 0.000 0.000 0.303 135 T C -2.802 171.934 174.700 0.059 0.000 1.142 135 T CA -1.495 60.635 62.100 0.049 0.000 1.007 135 T CB 2.118 71.012 68.868 0.043 0.000 1.156 135 T HN 0.387 nan 8.240 nan 0.000 0.490 136 P HA 0.202 nan 4.420 nan 0.000 0.269 136 P C -0.324 177.001 177.300 0.042 0.000 1.217 136 P CA -0.471 62.658 63.100 0.048 0.000 0.783 136 P CB 0.349 32.068 31.700 0.033 0.000 0.898 137 I N 1.659 122.245 120.570 0.027 0.000 2.471 137 I HA 0.066 4.236 4.170 0.000 0.000 0.286 137 I C 1.655 177.760 176.117 -0.020 0.000 1.079 137 I CA 0.233 61.504 61.300 -0.048 0.000 1.398 137 I CB -0.175 37.742 38.000 -0.139 0.000 1.403 137 I HN 0.451 nan 8.210 nan 0.000 0.530 138 T N 3.083 117.631 114.554 -0.011 0.000 2.810 138 T HA 0.183 4.533 4.350 0.000 0.000 0.277 138 T C 1.140 175.892 174.700 0.086 0.000 0.973 138 T CA -0.143 61.990 62.100 0.056 0.000 0.949 138 T CB 0.917 69.829 68.868 0.074 0.000 1.075 138 T HN 0.483 nan 8.240 nan 0.000 0.537 139 Y N 1.783 122.116 120.300 0.056 0.000 2.114 139 Y HA 0.172 4.722 4.550 -0.000 0.000 0.284 139 Y C -1.696 174.232 175.900 0.047 0.000 1.143 139 Y CA 0.576 58.744 58.100 0.114 0.000 1.135 139 Y CB -1.366 37.154 38.460 0.101 0.000 0.980 139 Y HN 0.487 nan 8.280 nan 0.000 0.499 140 P HA -0.017 nan 4.420 nan 0.000 0.272 140 P C -0.868 176.461 177.300 0.048 0.000 1.240 140 P CA 0.382 63.567 63.100 0.142 0.000 0.791 140 P CB 0.345 32.107 31.700 0.103 0.000 0.978 141 Q N 0.354 120.173 119.800 0.031 0.000 2.448 141 Q HA -0.187 4.153 4.340 0.000 0.000 0.357 141 Q C 0.786 176.809 176.000 0.038 0.000 1.443 141 Q CA 1.699 57.561 55.803 0.098 0.000 0.996 141 Q CB -2.014 26.820 28.738 0.159 0.000 1.180 141 Q HN 0.975 nan 8.270 nan 0.000 0.338 142 G N -1.036 107.688 108.800 -0.125 0.000 3.611 142 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 142 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 142 G C 0.366 174.639 174.900 -1.045 0.000 1.023 142 G CA 0.140 44.931 45.100 -0.515 0.000 0.887 142 G HN 0.373 nan 8.290 nan 0.000 0.420 143 L N 1.698 122.550 121.223 -0.619 0.000 2.354 143 L HA 0.747 5.087 4.340 0.000 0.000 0.212 143 L C 2.607 179.362 176.870 -0.192 0.000 1.091 143 L CA 2.545 57.142 54.840 -0.406 0.000 0.828 143 L CB -0.032 42.108 42.059 0.135 0.000 0.973 143 L HN 0.404 nan 8.230 nan 0.000 0.461 144 A N -1.096 121.641 122.820 -0.138 0.000 2.044 144 A HA -0.009 4.311 4.320 0.000 0.000 0.213 144 A C 2.153 179.661 177.584 -0.126 0.000 1.169 144 A CA 1.055 53.040 52.037 -0.087 0.000 0.724 144 A CB -0.390 18.585 19.000 -0.042 0.000 0.840 144 A HN 0.429 nan 8.150 nan 0.000 0.463 145 M N 0.424 119.936 119.600 -0.148 0.000 2.117 145 M HA -0.033 4.447 4.480 0.000 0.000 0.262 145 M C 2.121 178.302 176.300 -0.198 0.000 1.065 145 M CA 1.741 56.941 55.300 -0.167 0.000 1.114 145 M CB -0.406 32.154 32.600 -0.066 0.000 1.361 145 M HN 0.378 nan 8.290 nan 0.000 0.408 146 A N 0.093 122.783 122.820 -0.217 0.000 1.858 146 A HA -0.219 4.101 4.320 0.000 0.000 0.216 146 A C 2.164 179.671 177.584 -0.128 0.000 1.190 146 A CA 2.143 54.094 52.037 -0.142 0.000 0.617 146 A CB -0.720 18.217 19.000 -0.105 0.000 0.827 146 A HN 0.588 nan 8.150 nan 0.000 0.443 147 K N -0.621 119.711 120.400 -0.113 0.000 2.147 147 K HA -0.155 4.165 4.320 0.000 0.000 0.205 147 K C 2.030 178.552 176.600 -0.129 0.000 1.049 147 K CA 1.323 57.555 56.287 -0.091 0.000 0.936 147 K CB -0.127 32.337 32.500 -0.059 0.000 0.722 147 K HN 0.697 nan 8.250 nan 0.000 0.446 148 E N 0.831 120.933 120.200 -0.164 0.000 2.265 148 E HA -0.167 4.183 4.350 0.000 0.000 0.196 148 E C 1.571 177.980 176.600 -0.318 0.000 0.996 148 E CA 0.779 57.061 56.400 -0.196 0.000 0.832 148 E CB 0.170 29.750 29.700 -0.199 0.000 0.756 148 E HN 0.293 nan 8.360 nan 0.000 0.491 149 I N -1.558 118.776 120.570 -0.393 0.000 3.025 149 I HA 0.169 4.339 4.170 0.000 0.000 0.236 149 I C 1.405 177.316 176.117 -0.344 0.000 1.063 149 I CA 0.827 61.718 61.300 -0.680 0.000 1.476 149 I CB 0.662 38.265 38.000 -0.662 0.000 1.331 149 I HN 0.248 nan 8.210 nan 0.000 0.457 150 G N 0.955 109.648 108.800 -0.179 0.000 2.598 150 G HA2 0.109 4.069 3.960 0.000 0.000 0.221 150 G HA3 0.109 4.069 3.960 0.000 0.000 0.221 150 G C 0.055 174.944 174.900 -0.017 0.000 1.019 150 G CA -0.180 44.881 45.100 -0.064 0.000 0.912 150 G HN 0.474 nan 8.290 nan 0.000 0.574 151 A N 0.521 123.327 122.820 -0.022 0.000 2.520 151 A HA 0.550 4.870 4.320 0.000 0.000 0.245 151 A C 1.858 179.466 177.584 0.039 0.000 1.072 151 A CA 0.566 52.619 52.037 0.026 0.000 0.761 151 A CB 0.561 19.590 19.000 0.047 0.000 1.004 151 A HN 1.552 nan 8.150 nan 0.000 0.499 152 V N -0.968 118.974 119.914 0.047 0.000 3.305 152 V HA 0.255 4.375 4.120 0.000 0.000 0.269 152 V C 0.509 176.633 176.094 0.051 0.000 1.157 152 V CA 1.749 64.075 62.300 0.044 0.000 1.157 152 V CB -1.660 30.187 31.823 0.040 0.000 0.772 152 V HN 0.907 nan 8.190 nan 0.000 0.498 153 K N -0.935 119.506 120.400 0.068 0.000 2.711 153 K HA 0.470 4.790 4.320 0.000 0.000 0.294 153 K C -2.134 174.556 176.600 0.150 0.000 1.037 153 K CA -0.635 55.703 56.287 0.084 0.000 0.858 153 K CB 1.408 33.932 32.500 0.039 0.000 1.521 153 K HN 0.098 nan 8.250 nan 0.000 0.386 154 Y N 2.919 123.218 120.300 -0.003 0.000 2.301 154 Y HA 0.557 5.107 4.550 -0.000 0.000 0.325 154 Y C -1.941 173.927 175.900 -0.053 0.000 1.103 154 Y CA -0.634 57.454 58.100 -0.020 0.000 1.182 154 Y CB 0.749 39.197 38.460 -0.021 0.000 1.139 154 Y HN 0.499 nan 8.280 nan 0.000 0.443 155 L N 4.195 125.069 121.223 -0.582 0.000 2.256 155 L HA 0.747 5.087 4.340 0.000 0.000 0.261 155 L C -0.695 175.754 176.870 -0.700 0.000 1.022 155 L CA -1.173 53.327 54.840 -0.567 0.000 0.828 155 L CB 2.449 44.332 42.059 -0.293 0.000 1.374 155 L HN 0.508 nan 8.230 nan 0.000 0.436 156 E N -0.279 119.639 120.200 -0.471 0.000 2.383 156 E HA 0.666 5.016 4.350 0.000 0.000 0.275 156 E C -1.584 174.880 176.600 -0.226 0.000 0.918 156 E CA -0.652 55.526 56.400 -0.371 0.000 0.764 156 E CB 2.800 32.289 29.700 -0.352 0.000 1.252 156 E HN 0.767 nan 8.360 nan 0.000 0.449 157 C N -0.879 118.310 119.300 -0.185 0.000 3.249 157 C HA 0.785 5.245 4.460 0.000 0.000 0.350 157 C C -1.107 173.833 174.990 -0.084 0.000 1.431 157 C CA -0.945 58.006 59.018 -0.112 0.000 1.209 157 C CB 1.179 28.862 27.740 -0.096 0.000 1.546 157 C HN 0.614 nan 8.230 nan 0.000 0.450 158 S N -0.364 115.314 115.700 -0.036 0.000 2.707 158 S HA 0.662 5.133 4.470 0.000 0.000 0.303 158 S C 0.581 175.208 174.600 0.045 0.000 1.132 158 S CA 0.337 58.531 58.200 -0.010 0.000 1.046 158 S CB 1.381 64.565 63.200 -0.026 0.000 1.004 158 S HN 2.142 nan 8.310 nan 0.000 0.483 159 A N 4.092 126.975 122.820 0.105 0.000 2.168 159 A HA 0.111 4.431 4.320 0.000 0.000 0.215 159 A C 1.560 179.317 177.584 0.287 0.000 1.152 159 A CA 0.805 52.962 52.037 0.200 0.000 0.716 159 A CB -0.342 18.792 19.000 0.223 0.000 0.794 159 A HN 0.797 nan 8.150 nan 0.000 0.465 160 L N -0.693 120.598 121.223 0.114 0.000 2.554 160 L HA 0.117 4.457 4.340 0.000 0.000 0.225 160 L C 2.002 178.804 176.870 -0.114 0.000 1.104 160 L CA 2.091 56.822 54.840 -0.182 0.000 0.866 160 L CB 0.089 41.870 42.059 -0.463 0.000 1.047 160 L HN 0.434 nan 8.230 nan 0.000 0.468 161 T N -6.067 108.465 114.554 -0.035 0.000 2.975 161 T HA 0.132 4.482 4.350 0.000 0.000 0.261 161 T C 0.919 175.623 174.700 0.007 0.000 0.984 161 T CA 0.367 62.450 62.100 -0.028 0.000 0.911 161 T CB 0.271 69.119 68.868 -0.034 0.000 1.127 161 T HN 0.315 nan 8.240 nan 0.000 0.514 162 Q N -0.177 119.645 119.800 0.037 0.000 2.217 162 Q HA -0.225 4.115 4.340 0.000 0.000 0.170 162 Q C 0.486 176.512 176.000 0.044 0.000 0.597 162 Q CA 1.181 57.020 55.803 0.060 0.000 1.426 162 Q CB -1.330 27.443 28.738 0.059 0.000 1.504 162 Q HN 0.707 nan 8.270 nan 0.000 0.860 163 R N 0.745 121.256 120.500 0.018 0.000 2.446 163 R HA 0.172 4.512 4.340 0.000 0.000 0.314 163 R C 1.236 177.534 176.300 -0.002 0.000 1.003 163 R CA 1.537 57.641 56.100 0.006 0.000 1.018 163 R CB -0.163 30.133 30.300 -0.007 0.000 0.945 163 R HN 0.412 nan 8.270 nan 0.000 0.419 164 G N 3.568 112.369 108.800 0.002 0.000 2.205 164 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 164 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 164 G C 0.479 175.372 174.900 -0.012 0.000 0.980 164 G CA 0.316 45.403 45.100 -0.022 0.000 0.632 164 G HN 0.585 nan 8.290 nan 0.000 0.533 165 L N 1.479 122.727 121.223 0.041 0.000 1.937 165 L HA 0.179 4.519 4.340 0.000 0.000 0.213 165 L C 2.813 179.787 176.870 0.174 0.000 1.077 165 L CA 3.246 58.149 54.840 0.104 0.000 0.758 165 L CB -0.718 41.442 42.059 0.168 0.000 0.888 165 L HN 0.388 nan 8.230 nan 0.000 0.433 166 K N -1.495 119.052 120.400 0.245 0.000 2.189 166 K HA -0.242 4.078 4.320 0.000 0.000 0.207 166 K C 1.673 178.406 176.600 0.221 0.000 1.046 166 K CA 2.173 58.661 56.287 0.335 0.000 0.928 166 K CB -0.324 32.312 32.500 0.227 0.000 0.720 166 K HN 0.524 nan 8.250 nan 0.000 0.458 167 T N 0.794 115.408 114.554 0.100 0.000 2.732 167 T HA -0.090 4.260 4.350 0.000 0.000 0.261 167 T C 1.914 176.591 174.700 -0.039 0.000 1.040 167 T CA 1.440 63.560 62.100 0.034 0.000 1.145 167 T CB -0.322 68.544 68.868 -0.005 0.000 0.866 167 T HN 0.068 nan 8.240 nan 0.000 0.427 168 V N 1.181 121.008 119.914 -0.145 0.000 2.353 168 V HA -0.268 3.852 4.120 0.000 0.000 0.260 168 V C 2.103 177.904 176.094 -0.488 0.000 1.091 168 V CA 1.947 64.031 62.300 -0.360 0.000 1.088 168 V CB -0.946 30.541 31.823 -0.560 0.000 0.672 168 V HN 0.443 nan 8.190 nan 0.000 0.455 169 F N -0.430 119.367 119.950 -0.256 0.000 2.387 169 F HA 0.017 4.544 4.527 -0.000 0.000 0.294 169 F C 2.261 178.016 175.800 -0.075 0.000 1.093 169 F CA 0.998 58.859 58.000 -0.233 0.000 1.420 169 F CB -0.445 38.256 39.000 -0.498 0.000 1.086 169 F HN 0.145 nan 8.300 nan 0.000 0.531 170 D N 0.389 120.860 120.400 0.119 0.000 2.144 170 D HA -0.136 4.504 4.640 0.000 0.000 0.199 170 D C 2.002 178.328 176.300 0.043 0.000 0.984 170 D CA 1.039 55.097 54.000 0.097 0.000 0.834 170 D CB -0.150 40.703 40.800 0.088 0.000 0.955 170 D HN 0.246 nan 8.370 nan 0.000 0.465 171 E N 0.701 120.899 120.200 -0.004 0.000 2.152 171 E HA -0.029 4.321 4.350 0.000 0.000 0.192 171 E C 2.064 178.652 176.600 -0.020 0.000 0.983 171 E CA 0.386 56.775 56.400 -0.019 0.000 0.818 171 E CB -0.124 29.545 29.700 -0.050 0.000 0.758 171 E HN 0.182 nan 8.360 nan 0.000 0.467 172 A N 1.023 123.816 122.820 -0.045 0.000 1.902 172 A HA -0.129 4.191 4.320 0.000 0.000 0.217 172 A C 2.301 179.898 177.584 0.022 0.000 1.181 172 A CA 1.014 53.032 52.037 -0.031 0.000 0.623 172 A CB -0.524 18.437 19.000 -0.065 0.000 0.818 172 A HN 0.170 nan 8.150 nan 0.000 0.443 173 I N -1.211 119.389 120.570 0.050 0.000 2.233 173 I HA -0.223 3.947 4.170 0.000 0.000 0.243 173 I C 2.777 178.921 176.117 0.044 0.000 1.093 173 I CA 1.264 62.600 61.300 0.061 0.000 1.380 173 I CB -0.370 37.680 38.000 0.084 0.000 1.067 173 I HN 0.261 nan 8.210 nan 0.000 0.413 174 R N 0.877 121.400 120.500 0.039 0.000 2.091 174 R HA -0.156 4.184 4.340 0.000 0.000 0.238 174 R C 2.409 178.726 176.300 0.029 0.000 1.136 174 R CA 1.553 57.672 56.100 0.032 0.000 0.959 174 R CB -0.520 29.798 30.300 0.029 0.000 0.856 174 R HN 0.370 nan 8.270 nan 0.000 0.437 175 A N 0.423 123.258 122.820 0.025 0.000 2.076 175 A HA -0.117 4.203 4.320 0.000 0.000 0.220 175 A C 2.177 179.779 177.584 0.030 0.000 1.160 175 A CA 1.363 53.416 52.037 0.027 0.000 0.653 175 A CB -0.294 18.720 19.000 0.024 0.000 0.801 175 A HN 0.124 nan 8.150 nan 0.000 0.455 176 V N -0.226 119.706 119.914 0.030 0.000 2.278 176 V HA -0.097 4.023 4.120 0.000 0.000 0.238 176 V C 2.066 178.178 176.094 0.029 0.000 1.039 176 V CA 1.148 63.466 62.300 0.030 0.000 1.017 176 V CB -0.664 31.178 31.823 0.032 0.000 0.657 176 V HN 0.453 nan 8.190 nan 0.000 0.462 177 L N -0.136 121.105 121.223 0.030 0.000 2.622 177 L HA 0.089 4.429 4.340 0.000 0.000 0.233 177 L C 1.027 177.912 176.870 0.025 0.000 1.156 177 L CA 0.255 55.111 54.840 0.027 0.000 0.866 177 L CB -2.396 39.679 42.059 0.028 0.000 0.980 177 L HN 0.558 nan 8.230 nan 0.000 0.448 178 C N 0.000 119.315 119.300 0.026 0.000 2.653 178 C HA 0.000 4.460 4.460 0.000 0.000 0.325 178 C CA 0.000 59.032 59.018 0.024 0.000 1.963 178 C CB 0.000 27.753 27.740 0.023 0.000 2.134 178 C HN 0.000 nan 8.230 nan 0.000 0.568