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 1ws3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.050 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 V N 3.452 123.321 119.914 -0.074 0.000 2.439 3 V HA 0.137 4.258 4.120 0.000 0.000 0.271 3 V C 1.131 177.163 176.094 -0.104 0.000 1.040 3 V CA 0.362 62.582 62.300 -0.134 0.000 1.002 3 V CB 0.707 32.402 31.823 -0.213 0.000 1.000 3 V HN 0.901 nan 8.190 nan 0.000 0.477 4 K N 3.529 123.872 120.400 -0.095 0.000 2.323 4 K HA 0.420 4.740 4.320 0.000 0.000 0.197 4 K C 0.505 177.061 176.600 -0.074 0.000 1.043 4 K CA 0.778 57.024 56.287 -0.068 0.000 0.997 4 K CB 0.711 33.180 32.500 -0.052 0.000 0.807 4 K HN 0.717 nan 8.250 nan 0.000 0.497 5 A N 0.589 123.343 122.820 -0.109 0.000 2.612 5 A HA 0.757 5.077 4.320 0.000 0.000 0.293 5 A C -1.801 175.687 177.584 -0.160 0.000 1.075 5 A CA -0.445 51.533 52.037 -0.099 0.000 0.680 5 A CB 1.851 20.808 19.000 -0.071 0.000 1.279 5 A HN 0.061 nan 8.150 nan 0.000 0.411 6 A N 0.813 123.569 122.820 -0.107 0.000 2.573 6 A HA 0.789 5.109 4.320 0.000 0.000 0.299 6 A C -0.868 176.750 177.584 0.058 0.000 1.060 6 A CA -0.444 51.536 52.037 -0.095 0.000 0.736 6 A CB 1.167 19.974 19.000 -0.323 0.000 1.280 6 A HN 0.964 nan 8.150 nan 0.000 0.401 7 R N 0.129 120.707 120.500 0.129 0.000 2.740 7 R HA 0.781 5.121 4.340 0.000 0.000 0.273 7 R C -1.556 174.900 176.300 0.260 0.000 0.998 7 R CA -0.651 55.536 56.100 0.145 0.000 0.900 7 R CB 2.333 32.650 30.300 0.028 0.000 1.223 7 R HN 1.130 nan 8.270 nan 0.000 0.466 8 Y N -1.558 118.744 120.300 0.003 0.000 2.656 8 Y HA 0.827 5.377 4.550 0.000 0.000 0.334 8 Y C -0.592 175.263 175.900 -0.075 0.000 1.179 8 Y CA -0.525 57.562 58.100 -0.020 0.000 1.050 8 Y CB 1.353 39.807 38.460 -0.011 0.000 1.308 8 Y HN 0.812 nan 8.280 nan 0.000 0.456 9 G N 1.560 110.163 108.800 -0.329 0.000 2.344 9 G HA2 0.398 4.358 3.960 0.000 0.000 0.282 9 G HA3 0.398 4.358 3.960 0.000 0.000 0.282 9 G C -2.270 172.517 174.900 -0.189 0.000 1.281 9 G CA -1.226 43.618 45.100 -0.427 0.000 0.877 9 G HN 0.592 nan 8.290 nan 0.000 0.494 10 K N 0.373 120.659 120.400 -0.191 0.000 2.206 10 K HA 0.666 4.986 4.320 0.000 0.000 0.264 10 K C -1.318 175.228 176.600 -0.090 0.000 0.967 10 K CA -0.629 55.590 56.287 -0.113 0.000 0.844 10 K CB 1.667 34.099 32.500 -0.115 0.000 1.099 10 K HN 0.517 nan 8.250 nan 0.000 0.441 11 D N 1.581 121.949 120.400 -0.053 0.000 2.350 11 D HA 0.385 5.025 4.640 0.000 0.000 0.238 11 D C -0.706 175.586 176.300 -0.013 0.000 0.989 11 D CA 0.063 54.042 54.000 -0.035 0.000 0.921 11 D CB 0.782 41.566 40.800 -0.026 0.000 1.297 11 D HN 0.611 nan 8.370 nan 0.000 0.490 12 N N 0.840 119.542 118.700 0.002 0.000 2.725 12 N HA -0.135 4.606 4.740 0.000 0.000 0.251 12 N C -0.829 174.704 175.510 0.038 0.000 1.031 12 N CA 0.349 53.415 53.050 0.027 0.000 0.720 12 N CB -1.358 37.144 38.487 0.025 0.000 0.930 12 N HN 0.132 nan 8.380 nan 0.000 0.543 13 V N 1.543 121.476 119.914 0.032 0.000 2.322 13 V HA 0.118 4.238 4.120 0.000 0.000 0.258 13 V C 1.133 177.300 176.094 0.122 0.000 1.074 13 V CA -0.378 61.945 62.300 0.039 0.000 0.909 13 V CB 0.302 32.095 31.823 -0.049 0.000 1.090 13 V HN 0.125 nan 8.190 nan 0.000 0.486 14 R N 3.672 124.272 120.500 0.166 0.000 2.389 14 R HA 0.609 4.949 4.340 0.000 0.000 0.295 14 R C -0.893 175.575 176.300 0.279 0.000 1.075 14 R CA -0.409 55.809 56.100 0.197 0.000 1.005 14 R CB 1.047 31.436 30.300 0.148 0.000 0.987 14 R HN 0.443 nan 8.270 nan 0.000 0.452 15 V N 3.492 123.565 119.914 0.264 0.000 2.735 15 V HA 0.347 4.467 4.120 0.000 0.000 0.310 15 V C -1.244 175.001 176.094 0.251 0.000 1.061 15 V CA -0.999 61.466 62.300 0.276 0.000 0.913 15 V CB 1.705 33.671 31.823 0.237 0.000 1.005 15 V HN 0.711 nan 8.190 nan 0.000 0.428 16 Y N 3.563 123.898 120.300 0.057 0.000 2.406 16 Y HA 0.727 5.278 4.550 0.000 0.000 0.340 16 Y C -0.716 175.186 175.900 0.004 0.000 0.975 16 Y CA -0.931 57.195 58.100 0.043 0.000 1.056 16 Y CB 1.759 40.236 38.460 0.028 0.000 1.210 16 Y HN 0.642 nan 8.280 nan 0.000 0.448 17 K N 5.821 125.978 120.400 -0.405 0.000 2.468 17 K HA 0.687 5.007 4.320 0.000 0.000 0.252 17 K C -2.190 174.147 176.600 -0.438 0.000 0.932 17 K CA -0.925 55.190 56.287 -0.287 0.000 0.794 17 K CB 2.289 34.700 32.500 -0.148 0.000 1.241 17 K HN 0.615 nan 8.250 nan 0.000 0.428 18 V N 4.034 123.795 119.914 -0.255 0.000 2.667 18 V HA 0.442 4.562 4.120 0.000 0.000 0.308 18 V C -1.283 174.845 176.094 0.056 0.000 1.048 18 V CA -0.380 61.826 62.300 -0.157 0.000 0.928 18 V CB 1.602 33.391 31.823 -0.058 0.000 1.004 18 V HN 0.911 nan 8.190 nan 0.000 0.444 19 H N 5.683 124.753 119.070 0.001 0.000 2.589 19 H HA 0.510 5.066 4.556 0.000 0.000 0.335 19 H C -1.068 174.286 175.328 0.043 0.000 1.019 19 H CA -0.809 55.266 56.048 0.046 0.000 1.213 19 H CB 1.514 31.348 29.762 0.120 0.000 1.472 19 H HN 0.700 nan 8.280 nan 0.000 0.508 20 K N 3.840 123.987 120.400 -0.421 0.000 2.206 20 K HA 0.135 4.455 4.320 0.000 0.000 0.264 20 K C -0.765 175.539 176.600 -0.494 0.000 0.967 20 K CA -0.920 55.158 56.287 -0.347 0.000 0.844 20 K CB 1.764 34.179 32.500 -0.143 0.000 1.099 20 K HN 0.460 nan 8.250 nan 0.000 0.441 21 D N 3.232 123.446 120.400 -0.309 0.000 2.412 21 D HA 0.045 4.685 4.640 0.000 0.000 0.224 21 D C 0.429 176.680 176.300 -0.082 0.000 1.093 21 D CA -0.039 53.858 54.000 -0.171 0.000 0.850 21 D CB 0.917 41.683 40.800 -0.056 0.000 1.046 21 D HN 0.499 nan 8.370 nan 0.000 0.507 22 E N 2.861 123.022 120.200 -0.064 0.000 2.085 22 E HA -0.183 4.167 4.350 0.000 0.000 0.194 22 E C 1.418 178.006 176.600 -0.020 0.000 0.994 22 E CA 0.946 57.325 56.400 -0.036 0.000 0.801 22 E CB 0.382 30.067 29.700 -0.025 0.000 0.743 22 E HN 0.496 nan 8.360 nan 0.000 0.453 23 K N 0.467 120.859 120.400 -0.012 0.000 1.968 23 K HA -0.136 4.184 4.320 0.000 0.000 0.222 23 K C 2.583 179.180 176.600 -0.006 0.000 1.043 23 K CA 1.970 58.255 56.287 -0.004 0.000 0.991 23 K CB -0.967 31.536 32.500 0.004 0.000 0.744 23 K HN 0.231 nan 8.250 nan 0.000 0.445 24 T N -1.790 112.762 114.554 -0.003 0.000 2.929 24 T HA -0.033 4.317 4.350 0.000 0.000 0.271 24 T C 1.563 176.256 174.700 -0.011 0.000 1.085 24 T CA 1.505 63.602 62.100 -0.005 0.000 1.125 24 T CB -0.377 68.493 68.868 0.004 0.000 0.874 24 T HN 0.595 nan 8.240 nan 0.000 0.494 25 G N 0.271 109.064 108.800 -0.011 0.000 2.179 25 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 25 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 25 G C 0.150 175.058 174.900 0.014 0.000 0.977 25 G CA 0.057 45.156 45.100 -0.003 0.000 0.641 25 G HN 0.773 nan 8.290 nan 0.000 0.533 26 V N 2.122 122.041 119.914 0.007 0.000 2.521 26 V HA 0.336 4.456 4.120 0.000 0.000 0.286 26 V C 0.682 176.810 176.094 0.056 0.000 1.034 26 V CA 0.314 62.634 62.300 0.033 0.000 1.045 26 V CB 1.342 33.186 31.823 0.035 0.000 0.974 26 V HN 0.474 nan 8.190 nan 0.000 0.480 27 Q N 2.979 122.856 119.800 0.129 0.000 2.274 27 Q HA 0.569 4.909 4.340 0.000 0.000 0.260 27 Q C -0.701 175.455 176.000 0.260 0.000 0.974 27 Q CA -0.549 55.347 55.803 0.155 0.000 0.876 27 Q CB 2.196 31.050 28.738 0.194 0.000 1.297 27 Q HN 0.702 nan 8.270 nan 0.000 0.446 28 T N 1.282 115.915 114.554 0.131 0.000 2.848 28 T HA 0.461 4.811 4.350 0.000 0.000 0.285 28 T C -0.482 173.970 174.700 -0.415 0.000 0.995 28 T CA -0.679 61.387 62.100 -0.057 0.000 0.970 28 T CB 1.381 70.263 68.868 0.022 0.000 0.976 28 T HN 0.476 nan 8.240 nan 0.000 0.441 29 V N 1.416 120.803 119.914 -0.877 0.000 2.667 29 V HA 0.833 4.954 4.120 0.000 0.000 0.308 29 V C -1.782 173.724 176.094 -0.979 0.000 1.048 29 V CA -0.924 60.822 62.300 -0.924 0.000 0.928 29 V CB 1.246 32.458 31.823 -1.018 0.000 1.004 29 V HN 0.824 nan 8.190 nan 0.000 0.444 30 Y N 1.645 121.695 120.300 -0.417 0.000 2.373 30 Y HA 0.712 5.263 4.550 0.000 0.000 0.336 30 Y C -0.066 175.749 175.900 -0.142 0.000 0.979 30 Y CA -0.523 57.443 58.100 -0.223 0.000 1.080 30 Y CB 2.041 40.355 38.460 -0.244 0.000 1.190 30 Y HN 0.885 nan 8.280 nan 0.000 0.446 31 E N 5.731 126.050 120.200 0.199 0.000 2.260 31 E HA 0.610 4.960 4.350 0.000 0.000 0.266 31 E C -1.280 175.488 176.600 0.280 0.000 0.887 31 E CA -0.744 55.836 56.400 0.300 0.000 0.777 31 E CB 1.080 31.106 29.700 0.543 0.000 1.205 31 E HN 0.738 nan 8.360 nan 0.000 0.414 32 M N 1.139 120.869 119.600 0.216 0.000 2.691 32 M HA 0.615 5.095 4.480 0.000 0.000 0.293 32 M C -1.057 175.360 176.300 0.196 0.000 1.259 32 M CA -0.890 54.477 55.300 0.111 0.000 0.827 32 M CB 2.078 34.671 32.600 -0.012 0.000 1.753 32 M HN 0.181 nan 8.290 nan 0.000 0.465 33 T N 1.583 116.212 114.554 0.126 0.000 2.792 33 T HA 0.649 4.999 4.350 0.000 0.000 0.280 33 T C -0.509 174.232 174.700 0.067 0.000 0.990 33 T CA -0.535 61.655 62.100 0.149 0.000 0.960 33 T CB 1.736 70.719 68.868 0.193 0.000 0.939 33 T HN 0.498 nan 8.240 nan 0.000 0.439 34 V N 2.032 121.990 119.914 0.073 0.000 2.581 34 V HA 0.665 4.785 4.120 0.000 0.000 0.303 34 V C -0.165 175.933 176.094 0.006 0.000 1.041 34 V CA -0.895 61.435 62.300 0.050 0.000 0.907 34 V CB 1.754 33.633 31.823 0.093 0.000 0.994 34 V HN 1.082 nan 8.190 nan 0.000 0.442 35 C N 4.976 124.265 119.300 -0.017 0.000 2.446 35 C HA 0.805 5.265 4.460 0.000 0.000 0.329 35 C C -0.746 174.197 174.990 -0.079 0.000 1.166 35 C CA -0.157 58.831 59.018 -0.050 0.000 1.341 35 C CB 0.523 28.238 27.740 -0.042 0.000 1.970 35 C HN 0.739 nan 8.230 nan 0.000 0.452 36 V N 7.485 127.318 119.914 -0.135 0.000 2.487 36 V HA 0.553 4.673 4.120 0.000 0.000 0.298 36 V C -0.398 175.532 176.094 -0.272 0.000 1.028 36 V CA -0.336 61.836 62.300 -0.214 0.000 0.860 36 V CB 1.651 33.285 31.823 -0.314 0.000 0.991 36 V HN 0.793 nan 8.190 nan 0.000 0.427 37 L N 5.977 127.072 121.223 -0.213 0.000 2.356 37 L HA 0.612 4.952 4.340 0.000 0.000 0.277 37 L C -0.715 176.044 176.870 -0.185 0.000 0.996 37 L CA -0.468 54.253 54.840 -0.199 0.000 0.822 37 L CB 1.988 44.004 42.059 -0.071 0.000 1.256 37 L HN 0.394 nan 8.230 nan 0.000 0.413 38 L N 2.668 123.686 121.223 -0.341 0.000 2.344 38 L HA 0.568 4.908 4.340 0.000 0.000 0.272 38 L C -0.193 176.656 176.870 -0.036 0.000 1.035 38 L CA -0.529 54.150 54.840 -0.269 0.000 0.807 38 L CB 1.884 43.663 42.059 -0.467 0.000 1.237 38 L HN 0.611 nan 8.230 nan 0.000 0.442 39 E N 0.251 120.454 120.200 0.006 0.000 2.340 39 E HA 0.728 5.078 4.350 0.000 0.000 0.273 39 E C -0.562 176.050 176.600 0.020 0.000 0.891 39 E CA -0.501 55.946 56.400 0.078 0.000 0.757 39 E CB 2.872 32.662 29.700 0.151 0.000 1.231 39 E HN 0.781 nan 8.360 nan 0.000 0.439 40 G N 1.331 110.162 108.800 0.051 0.000 2.399 40 G HA2 0.010 3.970 3.960 0.000 0.000 0.256 40 G HA3 0.010 3.970 3.960 0.000 0.000 0.256 40 G C -1.338 173.621 174.900 0.099 0.000 1.236 40 G CA -0.860 44.239 45.100 -0.001 0.000 0.914 40 G HN 0.425 nan 8.290 nan 0.000 0.482 41 E N 1.066 121.328 120.200 0.103 0.000 1.892 41 E HA 0.352 4.702 4.350 0.000 0.000 0.271 41 E C 0.693 177.401 176.600 0.180 0.000 1.146 41 E CA -0.022 56.481 56.400 0.172 0.000 1.096 41 E CB -0.116 29.714 29.700 0.215 0.000 1.155 41 E HN 0.489 nan 8.360 nan 0.000 0.458 42 I N -1.910 118.750 120.570 0.151 0.000 3.817 42 I HA 0.264 4.434 4.170 0.000 0.000 0.325 42 I C 0.658 176.889 176.117 0.190 0.000 1.550 42 I CA -0.341 61.054 61.300 0.159 0.000 1.100 42 I CB 0.534 38.624 38.000 0.151 0.000 1.216 42 I HN -0.030 nan 8.210 nan 0.000 0.481 43 E N 1.975 122.260 120.200 0.141 0.000 2.051 43 E HA -0.196 4.154 4.350 0.000 0.000 0.192 43 E C 2.320 179.028 176.600 0.182 0.000 0.991 43 E CA 2.579 59.063 56.400 0.140 0.000 0.799 43 E CB -0.465 29.265 29.700 0.050 0.000 0.748 43 E HN 0.674 nan 8.360 nan 0.000 0.449 44 T N -0.967 113.649 114.554 0.102 0.000 2.918 44 T HA -0.200 4.150 4.350 0.000 0.000 0.271 44 T C 1.860 176.582 174.700 0.038 0.000 1.104 44 T CA 1.474 63.612 62.100 0.063 0.000 1.114 44 T CB -0.533 68.354 68.868 0.031 0.000 0.855 44 T HN 0.207 nan 8.240 nan 0.000 0.518 45 S N -0.210 115.508 115.700 0.030 0.000 2.428 45 S HA -0.026 4.444 4.470 0.000 0.000 0.230 45 S C 1.692 176.195 174.600 -0.162 0.000 1.014 45 S CA 0.323 58.453 58.200 -0.117 0.000 0.957 45 S CB -0.770 62.281 63.200 -0.248 0.000 0.784 45 S HN 0.659 nan 8.310 nan 0.000 0.499 46 Y N 2.602 122.865 120.300 -0.061 0.000 2.301 46 Y HA 0.070 4.620 4.550 0.000 0.000 0.295 46 Y C 3.249 179.129 175.900 -0.033 0.000 1.119 46 Y CA 1.283 59.354 58.100 -0.047 0.000 1.162 46 Y CB -0.666 37.771 38.460 -0.038 0.000 1.046 46 Y HN 0.524 nan 8.280 nan 0.000 0.538 47 T N -2.419 112.220 114.554 0.143 0.000 3.031 47 T HA 0.042 4.393 4.350 0.000 0.000 0.254 47 T C 1.065 175.785 174.700 0.033 0.000 1.060 47 T CA 0.541 62.684 62.100 0.072 0.000 1.135 47 T CB 0.001 68.903 68.868 0.058 0.000 0.896 47 T HN 0.147 nan 8.240 nan 0.000 0.472 48 K N 1.216 121.628 120.400 0.020 0.000 2.536 48 K HA 0.652 4.972 4.320 0.000 0.000 0.203 48 K C 0.653 177.242 176.600 -0.018 0.000 1.063 48 K CA 0.077 56.365 56.287 0.001 0.000 1.063 48 K CB 0.828 33.329 32.500 0.002 0.000 0.843 48 K HN 0.341 nan 8.250 nan 0.000 0.521 49 A N 2.308 125.109 122.820 -0.032 0.000 2.704 49 A HA -0.210 4.110 4.320 0.000 0.000 0.299 49 A C -0.271 177.275 177.584 -0.062 0.000 1.507 49 A CA 1.231 53.230 52.037 -0.063 0.000 0.776 49 A CB -1.894 17.074 19.000 -0.053 0.000 1.027 49 A HN 0.538 nan 8.150 nan 0.000 0.475 50 D N -0.247 120.118 120.400 -0.058 0.000 2.339 50 D HA 0.437 5.077 4.640 0.000 0.000 0.241 50 D C 0.888 177.142 176.300 -0.077 0.000 1.183 50 D CA -0.306 53.663 54.000 -0.053 0.000 0.859 50 D CB 0.342 41.121 40.800 -0.033 0.000 1.067 50 D HN 0.230 nan 8.370 nan 0.000 0.484 51 N N 1.379 120.034 118.700 -0.075 0.000 2.336 51 N HA -0.072 4.669 4.740 0.000 0.000 0.189 51 N C 1.434 176.905 175.510 -0.064 0.000 1.113 51 N CA 0.158 53.156 53.050 -0.087 0.000 0.858 51 N CB 0.285 38.725 38.487 -0.078 0.000 0.970 51 N HN 0.442 nan 8.380 nan 0.000 0.471 52 S N -0.377 115.289 115.700 -0.055 0.000 2.447 52 S HA -0.087 4.383 4.470 0.000 0.000 0.233 52 S C 1.720 176.277 174.600 -0.071 0.000 1.006 52 S CA 0.879 59.047 58.200 -0.053 0.000 0.957 52 S CB -0.564 62.604 63.200 -0.053 0.000 0.773 52 S HN 0.131 nan 8.310 nan 0.000 0.507 53 V N -1.742 118.133 119.914 -0.065 0.000 3.633 53 V HA 0.519 4.639 4.120 0.000 0.000 0.283 53 V C 0.314 176.475 176.094 0.111 0.000 1.305 53 V CA -0.375 61.902 62.300 -0.039 0.000 1.153 53 V CB -1.012 30.821 31.823 0.016 0.000 0.950 53 V HN 0.393 nan 8.190 nan 0.000 0.432 54 I N 1.061 121.635 120.570 0.007 0.000 2.339 54 I HA 0.351 4.521 4.170 0.000 0.000 0.290 54 I C -0.227 175.917 176.117 0.045 0.000 0.994 54 I CA -0.492 60.796 61.300 -0.021 0.000 1.191 54 I CB 1.911 39.795 38.000 -0.193 0.000 1.343 54 I HN -0.055 nan 8.210 nan 0.000 0.458 55 V N 7.530 127.506 119.914 0.104 0.000 2.427 55 V HA 0.311 4.431 4.120 0.000 0.000 0.268 55 V C 0.825 177.001 176.094 0.137 0.000 1.046 55 V CA -0.642 61.668 62.300 0.017 0.000 0.970 55 V CB 0.790 32.497 31.823 -0.194 0.000 1.001 55 V HN 0.837 nan 8.190 nan 0.000 0.476 56 A N 4.425 127.300 122.820 0.091 0.000 2.561 56 A HA 0.232 4.552 4.320 0.000 0.000 0.234 56 A C 1.702 179.341 177.584 0.091 0.000 1.055 56 A CA 0.535 52.630 52.037 0.097 0.000 0.756 56 A CB 0.082 19.118 19.000 0.060 0.000 0.986 56 A HN 1.114 nan 8.150 nan 0.000 0.505 57 T N -0.019 114.594 114.554 0.098 0.000 2.720 57 T HA -0.235 4.115 4.350 0.000 0.000 0.268 57 T C 1.316 176.017 174.700 0.001 0.000 1.037 57 T CA 1.955 64.065 62.100 0.017 0.000 1.144 57 T CB -0.590 68.294 68.868 0.027 0.000 0.864 57 T HN 0.744 nan 8.240 nan 0.000 0.444 58 D N 1.365 121.778 120.400 0.022 0.000 2.172 58 D HA -0.126 4.515 4.640 0.000 0.000 0.196 58 D C 2.147 178.465 176.300 0.029 0.000 0.999 58 D CA 1.541 55.553 54.000 0.021 0.000 0.856 58 D CB -0.360 40.460 40.800 0.033 0.000 0.934 58 D HN 0.483 nan 8.370 nan 0.000 0.453 59 S N -0.735 114.997 115.700 0.054 0.000 2.414 59 S HA -0.002 4.468 4.470 0.000 0.000 0.227 59 S C 2.080 176.748 174.600 0.112 0.000 1.022 59 S CA 0.303 58.556 58.200 0.088 0.000 0.958 59 S CB -0.141 63.128 63.200 0.116 0.000 0.797 59 S HN 0.348 nan 8.310 nan 0.000 0.493 60 I N 1.891 122.515 120.570 0.091 0.000 2.361 60 I HA -0.222 3.948 4.170 0.000 0.000 0.251 60 I C 2.530 178.661 176.117 0.022 0.000 1.133 60 I CA 1.185 62.553 61.300 0.113 0.000 1.413 60 I CB -0.239 37.691 38.000 -0.117 0.000 1.073 60 I HN 0.301 nan 8.210 nan 0.000 0.424 61 K N 1.155 121.515 120.400 -0.067 0.000 2.001 61 K HA -0.186 4.134 4.320 0.000 0.000 0.208 61 K C 1.929 178.359 176.600 -0.283 0.000 1.048 61 K CA 1.539 57.696 56.287 -0.218 0.000 0.932 61 K CB -0.066 32.327 32.500 -0.179 0.000 0.715 61 K HN 0.193 nan 8.250 nan 0.000 0.437 62 N N 0.642 119.294 118.700 -0.079 0.000 2.061 62 N HA -0.149 4.591 4.740 0.000 0.000 0.193 62 N C 1.751 177.270 175.510 0.015 0.000 1.030 62 N CA 2.090 55.155 53.050 0.026 0.000 0.856 62 N CB -0.957 37.575 38.487 0.075 0.000 1.023 62 N HN 0.281 nan 8.380 nan 0.000 0.424 63 T N 1.936 116.496 114.554 0.011 0.000 2.699 63 T HA -0.076 4.274 4.350 0.000 0.000 0.268 63 T C 2.079 176.744 174.700 -0.057 0.000 1.036 63 T CA 0.955 63.025 62.100 -0.049 0.000 1.147 63 T CB -0.287 68.573 68.868 -0.014 0.000 0.862 63 T HN 0.235 nan 8.240 nan 0.000 0.446 64 I N -0.253 120.296 120.570 -0.034 0.000 2.226 64 I HA -0.183 3.987 4.170 0.000 0.000 0.245 64 I C 2.212 178.417 176.117 0.145 0.000 1.100 64 I CA 1.351 62.663 61.300 0.019 0.000 1.374 64 I CB -0.476 37.487 38.000 -0.061 0.000 1.057 64 I HN 0.199 nan 8.210 nan 0.000 0.413 65 Y N 0.827 121.179 120.300 0.086 0.000 2.200 65 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 65 Y C 2.426 178.356 175.900 0.049 0.000 1.137 65 Y CA 0.878 59.019 58.100 0.069 0.000 1.163 65 Y CB -0.871 37.620 38.460 0.052 0.000 0.988 65 Y HN 0.112 nan 8.280 nan 0.000 0.518 66 I N -1.018 119.658 120.570 0.176 0.000 2.286 66 I HA -0.243 3.927 4.170 0.000 0.000 0.245 66 I C 2.169 178.313 176.117 0.045 0.000 1.104 66 I CA 1.543 62.889 61.300 0.077 0.000 1.397 66 I CB -0.717 37.293 38.000 0.017 0.000 1.072 66 I HN 0.081 nan 8.210 nan 0.000 0.417 67 T N 0.862 115.430 114.554 0.023 0.000 2.746 67 T HA -0.162 4.188 4.350 0.000 0.000 0.267 67 T C 2.067 176.901 174.700 0.223 0.000 1.039 67 T CA 1.523 63.644 62.100 0.035 0.000 1.142 67 T CB -0.333 68.499 68.868 -0.060 0.000 0.866 67 T HN 0.471 nan 8.240 nan 0.000 0.444 68 A N 1.349 124.357 122.820 0.313 0.000 2.015 68 A HA -0.053 4.267 4.320 0.000 0.000 0.219 68 A C 2.170 179.779 177.584 0.042 0.000 1.163 68 A CA 1.837 53.970 52.037 0.159 0.000 0.646 68 A CB -0.423 18.600 19.000 0.037 0.000 0.806 68 A HN 0.388 nan 8.150 nan 0.000 0.448 69 K N 0.258 120.699 120.400 0.067 0.000 2.103 69 K HA -0.076 4.244 4.320 0.000 0.000 0.204 69 K C 1.699 178.310 176.600 0.019 0.000 1.052 69 K CA 1.746 58.052 56.287 0.032 0.000 0.945 69 K CB -0.240 32.283 32.500 0.038 0.000 0.722 69 K HN 0.572 nan 8.250 nan 0.000 0.443 70 Q N 0.055 119.872 119.800 0.028 0.000 2.280 70 Q HA 0.195 4.535 4.340 0.000 0.000 0.201 70 Q C -0.495 175.514 176.000 0.015 0.000 0.890 70 Q CA -0.074 55.738 55.803 0.014 0.000 0.947 70 Q CB 0.456 29.196 28.738 0.004 0.000 1.081 70 Q HN 0.248 nan 8.270 nan 0.000 0.502 71 N N 0.851 119.570 118.700 0.032 0.000 2.525 71 N HA 0.331 5.071 4.740 0.000 0.000 0.270 71 N C -2.965 172.538 175.510 -0.013 0.000 1.321 71 N CA -1.541 51.529 53.050 0.034 0.000 0.797 71 N CB 2.230 40.778 38.487 0.101 0.000 1.529 71 N HN -0.172 nan 8.380 nan 0.000 0.491 72 P HA 0.040 nan 4.420 nan 0.000 0.271 72 P C 0.817 178.009 177.300 -0.180 0.000 1.226 72 P CA -0.119 62.895 63.100 -0.143 0.000 0.765 72 P CB 0.687 32.316 31.700 -0.119 0.000 0.835 73 V N 0.449 120.099 119.914 -0.439 0.000 3.577 73 V HA 0.208 4.329 4.120 0.000 0.000 0.294 73 V C 0.574 176.378 176.094 -0.483 0.000 1.317 73 V CA 0.430 62.323 62.300 -0.678 0.000 1.169 73 V CB -0.693 30.586 31.823 -0.907 0.000 1.011 73 V HN 0.625 nan 8.190 nan 0.000 0.426 74 T N 1.667 115.982 114.554 -0.397 0.000 2.993 74 T HA 0.588 4.938 4.350 0.000 0.000 0.312 74 T C -3.055 171.548 174.700 -0.161 0.000 1.115 74 T CA -1.207 60.713 62.100 -0.300 0.000 1.027 74 T CB 2.196 70.803 68.868 -0.436 0.000 1.116 74 T HN 0.275 nan 8.240 nan 0.000 0.464 75 P HA 0.304 nan 4.420 nan 0.000 0.272 75 P C -2.080 175.142 177.300 -0.129 0.000 1.240 75 P CA -1.383 61.665 63.100 -0.086 0.000 0.791 75 P CB 0.228 31.928 31.700 -0.001 0.000 0.978 76 P HA -0.183 nan 4.420 nan 0.000 0.216 76 P C 1.106 178.320 177.300 -0.145 0.000 1.150 76 P CA 1.610 64.657 63.100 -0.089 0.000 0.837 76 P CB 0.071 31.708 31.700 -0.106 0.000 0.786 77 E N -0.488 119.509 120.200 -0.338 0.000 2.160 77 E HA -0.165 4.185 4.350 0.000 0.000 0.195 77 E C 1.992 178.305 176.600 -0.478 0.000 0.991 77 E CA 0.811 56.861 56.400 -0.582 0.000 0.810 77 E CB -1.025 27.858 29.700 -1.362 0.000 0.742 77 E HN 0.184 nan 8.360 nan 0.000 0.466 78 L N -0.475 120.544 121.223 -0.341 0.000 2.023 78 L HA -0.032 4.308 4.340 0.000 0.000 0.205 78 L C 1.993 178.809 176.870 -0.089 0.000 1.073 78 L CA 1.489 56.225 54.840 -0.173 0.000 0.745 78 L CB -0.646 41.369 42.059 -0.073 0.000 0.900 78 L HN 0.119 nan 8.230 nan 0.000 0.435 79 F N 0.783 120.626 119.950 -0.178 0.000 2.091 79 F HA -0.143 4.384 4.527 0.000 0.000 0.299 79 F C 2.189 177.922 175.800 -0.111 0.000 1.103 79 F CA 1.853 59.770 58.000 -0.138 0.000 1.228 79 F CB -1.075 37.840 39.000 -0.141 0.000 0.984 79 F HN 0.165 nan 8.300 nan 0.000 0.477 80 G N -1.037 107.645 108.800 -0.197 0.000 2.440 80 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 80 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 80 G C 1.844 176.611 174.900 -0.223 0.000 1.154 80 G CA 1.016 45.973 45.100 -0.238 0.000 0.767 80 G HN 0.443 nan 8.290 nan 0.000 0.552 81 S N 0.497 116.084 115.700 -0.188 0.000 2.353 81 S HA -0.069 4.401 4.470 0.000 0.000 0.222 81 S C 2.293 176.805 174.600 -0.146 0.000 1.035 81 S CA 1.043 59.158 58.200 -0.142 0.000 1.025 81 S CB -0.270 62.847 63.200 -0.139 0.000 0.902 81 S HN 0.376 nan 8.310 nan 0.000 0.440 82 I N 0.855 121.316 120.570 -0.183 0.000 2.208 82 I HA -0.196 3.974 4.170 0.000 0.000 0.245 82 I C 2.338 178.336 176.117 -0.197 0.000 1.097 82 I CA 1.002 62.200 61.300 -0.170 0.000 1.363 82 I CB -0.378 37.523 38.000 -0.165 0.000 1.051 82 I HN 0.246 nan 8.210 nan 0.000 0.413 83 L N 1.138 122.160 121.223 -0.334 0.000 2.044 83 L HA -0.018 4.322 4.340 0.000 0.000 0.205 83 L C 2.398 179.268 176.870 -0.000 0.000 1.075 83 L CA 2.149 56.821 54.840 -0.280 0.000 0.747 83 L CB -1.144 40.615 42.059 -0.500 0.000 0.903 83 L HN 0.147 nan 8.230 nan 0.000 0.435 84 G N -2.286 106.504 108.800 -0.016 0.000 2.422 84 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 84 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 84 G C 1.486 176.431 174.900 0.076 0.000 1.140 84 G CA 1.091 46.235 45.100 0.074 0.000 0.775 84 G HN 0.400 nan 8.290 nan 0.000 0.545 85 T N -0.169 114.388 114.554 0.004 0.000 2.777 85 T HA -0.104 4.246 4.350 0.000 0.000 0.266 85 T C 2.029 176.710 174.700 -0.032 0.000 1.040 85 T CA 1.506 63.597 62.100 -0.015 0.000 1.141 85 T CB -0.297 68.548 68.868 -0.038 0.000 0.868 85 T HN 0.607 nan 8.240 nan 0.000 0.444 86 H N -0.020 118.955 119.070 -0.157 0.000 2.390 86 H HA -0.104 4.452 4.556 0.000 0.000 0.298 86 H C 1.736 176.868 175.328 -0.327 0.000 1.106 86 H CA 1.765 57.645 56.048 -0.280 0.000 1.297 86 H CB -0.389 29.122 29.762 -0.418 0.000 1.375 86 H HN 0.366 nan 8.280 nan 0.000 0.509 87 F N 0.203 120.138 119.950 -0.024 0.000 2.128 87 F HA -0.047 4.480 4.527 0.000 0.000 0.295 87 F C 2.431 178.206 175.800 -0.043 0.000 1.100 87 F CA 1.260 59.268 58.000 0.013 0.000 1.260 87 F CB -0.463 38.573 39.000 0.059 0.000 1.009 87 F HN 0.322 nan 8.300 nan 0.000 0.476 88 I N -1.705 118.916 120.570 0.084 0.000 2.394 88 I HA -0.144 4.026 4.170 0.000 0.000 0.251 88 I C 1.829 177.921 176.117 -0.040 0.000 1.136 88 I CA 1.703 63.019 61.300 0.027 0.000 1.425 88 I CB -0.756 37.261 38.000 0.028 0.000 1.079 88 I HN 0.110 nan 8.210 nan 0.000 0.425 89 E N 1.059 121.180 120.200 -0.132 0.000 2.170 89 E HA -0.158 4.192 4.350 0.000 0.000 0.191 89 E C 1.872 178.308 176.600 -0.272 0.000 0.981 89 E CA 0.740 57.038 56.400 -0.170 0.000 0.830 89 E CB 0.085 29.684 29.700 -0.169 0.000 0.775 89 E HN 0.505 nan 8.360 nan 0.000 0.470 90 K N -0.251 119.855 120.400 -0.490 0.000 2.400 90 K HA 0.006 4.326 4.320 0.000 0.000 0.194 90 K C -0.641 175.496 176.600 -0.770 0.000 1.033 90 K CA 0.408 56.264 56.287 -0.718 0.000 1.021 90 K CB 0.349 32.173 32.500 -1.127 0.000 0.808 90 K HN -0.079 nan 8.250 nan 0.000 0.505 91 Y N 0.355 120.605 120.300 -0.082 0.000 2.346 91 Y HA 0.341 4.891 4.550 0.000 0.000 0.332 91 Y C 0.229 176.153 175.900 0.040 0.000 0.985 91 Y CA -1.502 56.612 58.100 0.023 0.000 1.112 91 Y CB 1.635 40.093 38.460 -0.003 0.000 1.170 91 Y HN -0.079 nan 8.280 nan 0.000 0.447 92 N N 1.082 119.944 118.700 0.271 0.000 2.453 92 N HA -0.149 4.591 4.740 0.000 0.000 0.183 92 N C 1.267 176.898 175.510 0.202 0.000 1.041 92 N CA 1.066 54.236 53.050 0.200 0.000 0.900 92 N CB 0.028 38.610 38.487 0.158 0.000 0.961 92 N HN 0.769 nan 8.380 nan 0.000 0.443 93 H N -1.127 117.919 119.070 -0.041 0.000 2.622 93 H HA 0.215 4.771 4.556 0.000 0.000 0.269 93 H C 0.208 175.235 175.328 -0.501 0.000 0.977 93 H CA -0.383 55.540 56.048 -0.208 0.000 1.179 93 H CB 0.249 29.979 29.762 -0.052 0.000 1.458 93 H HN -0.084 nan 8.280 nan 0.000 0.531 94 I N 3.050 123.258 120.570 -0.603 0.000 2.342 94 I HA 0.097 4.267 4.170 0.000 0.000 0.291 94 I C 0.611 176.476 176.117 -0.420 0.000 1.010 94 I CA -0.373 60.644 61.300 -0.472 0.000 1.308 94 I CB 1.012 38.873 38.000 -0.232 0.000 1.400 94 I HN 0.294 nan 8.210 nan 0.000 0.488 95 H N 4.314 123.379 119.070 -0.008 0.000 3.046 95 H HA 0.537 5.093 4.556 0.000 0.000 0.262 95 H C 0.182 175.495 175.328 -0.025 0.000 1.044 95 H CA 0.023 56.072 56.048 0.001 0.000 1.209 95 H CB 1.335 31.108 29.762 0.018 0.000 1.507 95 H HN 0.620 nan 8.280 nan 0.000 0.507 96 A N 0.835 123.659 122.820 0.007 0.000 2.517 96 A HA 0.729 5.049 4.320 0.000 0.000 0.297 96 A C -1.180 176.251 177.584 -0.255 0.000 1.050 96 A CA -0.134 51.830 52.037 -0.121 0.000 0.694 96 A CB 1.407 20.360 19.000 -0.079 0.000 1.277 96 A HN 0.207 nan 8.150 nan 0.000 0.400 97 A N 2.244 124.834 122.820 -0.382 0.000 2.356 97 A HA 0.778 5.098 4.320 0.000 0.000 0.310 97 A C -0.993 176.268 177.584 -0.539 0.000 1.075 97 A CA -0.535 51.288 52.037 -0.356 0.000 0.746 97 A CB 0.803 19.729 19.000 -0.124 0.000 1.221 97 A HN 0.839 nan 8.150 nan 0.000 0.443 98 H N 2.233 121.238 119.070 -0.108 0.000 2.638 98 H HA 0.426 4.982 4.556 0.000 0.000 0.317 98 H C -1.045 174.219 175.328 -0.107 0.000 1.006 98 H CA -0.423 55.574 56.048 -0.087 0.000 1.222 98 H CB 1.388 31.103 29.762 -0.078 0.000 1.419 98 H HN 0.352 nan 8.280 nan 0.000 0.489 99 V N 3.716 123.621 119.914 -0.014 0.000 2.398 99 V HA 0.191 4.311 4.120 0.000 0.000 0.286 99 V C 0.266 176.341 176.094 -0.030 0.000 1.026 99 V CA -0.768 61.505 62.300 -0.045 0.000 0.868 99 V CB 1.580 33.357 31.823 -0.077 0.000 0.982 99 V HN 0.662 nan 8.190 nan 0.000 0.443 100 N N 3.488 122.169 118.700 -0.032 0.000 2.354 100 N HA 0.716 5.456 4.740 0.000 0.000 0.287 100 N C -1.299 174.194 175.510 -0.028 0.000 1.016 100 N CA -0.412 52.618 53.050 -0.034 0.000 0.871 100 N CB 1.407 39.873 38.487 -0.037 0.000 1.299 100 N HN 0.650 nan 8.380 nan 0.000 0.482 101 I N 2.475 123.023 120.570 -0.038 0.000 2.465 101 I HA 0.389 4.559 4.170 0.000 0.000 0.291 101 I C -0.813 175.252 176.117 -0.087 0.000 1.014 101 I CA -0.972 60.308 61.300 -0.033 0.000 1.093 101 I CB 2.038 40.041 38.000 0.005 0.000 1.267 101 I HN 0.121 nan 8.210 nan 0.000 0.431 102 V N 5.291 125.132 119.914 -0.121 0.000 2.409 102 V HA 0.329 4.449 4.120 0.000 0.000 0.291 102 V C -0.577 175.283 176.094 -0.390 0.000 1.020 102 V CA -0.485 61.679 62.300 -0.227 0.000 0.848 102 V CB 1.483 33.176 31.823 -0.216 0.000 0.990 102 V HN 0.829 nan 8.190 nan 0.000 0.430 103 C N 5.454 124.539 119.300 -0.357 0.000 2.303 103 C HA 0.569 5.029 4.460 0.000 0.000 0.326 103 C C 0.204 174.947 174.990 -0.412 0.000 1.285 103 C CA -1.001 57.808 59.018 -0.350 0.000 1.675 103 C CB -0.373 27.242 27.740 -0.208 0.000 2.289 103 C HN 0.786 nan 8.230 nan 0.000 0.512 104 H N 1.444 120.455 119.070 -0.099 0.000 2.481 104 H HA 0.361 4.917 4.556 0.000 0.000 0.339 104 H C 0.036 175.218 175.328 -0.242 0.000 1.131 104 H CA -0.197 55.739 56.048 -0.186 0.000 1.301 104 H CB 0.914 30.525 29.762 -0.252 0.000 1.476 104 H HN 0.549 nan 8.280 nan 0.000 0.529 105 R N 1.519 121.926 120.500 -0.156 0.000 2.298 105 R HA 0.084 4.424 4.340 0.000 0.000 0.310 105 R C -0.565 175.591 176.300 -0.240 0.000 1.068 105 R CA 0.126 56.145 56.100 -0.134 0.000 0.957 105 R CB 0.677 30.944 30.300 -0.055 0.000 1.003 105 R HN 0.622 nan 8.270 nan 0.000 0.454 106 W N 2.295 123.595 121.300 0.001 0.000 2.104 106 W HA 0.152 4.812 4.660 0.000 0.000 0.291 106 W C -0.374 176.211 176.519 0.110 0.000 0.936 106 W CA -0.678 56.673 57.345 0.010 0.000 1.856 106 W CB 1.706 31.058 29.460 -0.180 0.000 2.036 106 W HN 0.448 nan 8.180 nan 0.000 0.393 107 T N 2.239 117.040 114.554 0.412 0.000 2.888 107 T HA 0.030 4.380 4.350 0.000 0.000 0.301 107 T C 0.572 175.517 174.700 0.407 0.000 1.001 107 T CA -0.041 62.259 62.100 0.334 0.000 1.147 107 T CB 0.562 69.557 68.868 0.211 0.000 0.931 107 T HN 0.222 nan 8.240 nan 0.000 0.541 108 R N 3.230 123.936 120.500 0.343 0.000 2.590 108 R HA 0.216 4.557 4.340 0.000 0.000 0.274 108 R C 0.220 176.533 176.300 0.022 0.000 1.061 108 R CA -0.182 55.989 56.100 0.117 0.000 1.081 108 R CB 0.323 30.670 30.300 0.077 0.000 0.984 108 R HN 0.618 nan 8.270 nan 0.000 0.448 109 M N 2.730 122.270 119.600 -0.101 0.000 2.235 109 M HA 0.065 4.546 4.480 0.000 0.000 0.351 109 M C -0.666 175.619 176.300 -0.025 0.000 1.178 109 M CA 0.156 55.424 55.300 -0.053 0.000 1.143 109 M CB 1.071 33.598 32.600 -0.123 0.000 1.530 109 M HN 0.469 nan 8.290 nan 0.000 0.461 110 D N 3.886 124.286 120.400 0.000 0.000 2.373 110 D HA 0.336 4.976 4.640 0.000 0.000 0.227 110 D C -0.899 175.405 176.300 0.006 0.000 1.091 110 D CA -0.102 53.902 54.000 0.007 0.000 0.840 110 D CB 0.867 41.676 40.800 0.016 0.000 1.060 110 D HN 0.222 nan 8.370 nan 0.000 0.502 111 I N 2.854 123.432 120.570 0.014 0.000 2.355 111 I HA 0.144 4.314 4.170 0.000 0.000 0.288 111 I C 0.179 176.303 176.117 0.012 0.000 0.999 111 I CA -0.650 60.660 61.300 0.016 0.000 1.163 111 I CB 0.962 38.993 38.000 0.051 0.000 1.316 111 I HN 0.314 nan 8.210 nan 0.000 0.454 112 D N 5.337 125.741 120.400 0.007 0.000 2.870 112 D HA -0.180 4.460 4.640 0.000 0.000 0.228 112 D C 1.269 177.570 176.300 0.001 0.000 1.147 112 D CA 1.406 55.408 54.000 0.004 0.000 0.757 112 D CB -1.082 39.719 40.800 0.002 0.000 1.091 112 D HN 1.089 nan 8.370 nan 0.000 0.429 113 G N -0.786 108.017 108.800 0.004 0.000 2.205 113 G HA2 -0.376 3.585 3.960 0.000 0.000 0.261 113 G HA3 -0.376 3.585 3.960 0.000 0.000 0.261 113 G C 0.220 175.120 174.900 -0.000 0.000 0.980 113 G CA 0.963 46.066 45.100 0.004 0.000 0.632 113 G HN 0.540 nan 8.290 nan 0.000 0.533 114 K N 0.874 121.270 120.400 -0.007 0.000 2.203 114 K HA 0.609 4.929 4.320 0.000 0.000 0.251 114 K C -2.984 173.603 176.600 -0.022 0.000 0.944 114 K CA -2.347 53.928 56.287 -0.019 0.000 0.829 114 K CB 2.123 34.602 32.500 -0.035 0.000 1.125 114 K HN -0.028 nan 8.250 nan 0.000 0.430 115 P HA -0.028 nan 4.420 nan 0.000 0.276 115 P C -0.958 176.294 177.300 -0.080 0.000 1.253 115 P CA -0.055 63.026 63.100 -0.032 0.000 0.766 115 P CB 0.360 32.049 31.700 -0.018 0.000 0.845 116 H N 6.891 125.856 119.070 -0.176 0.000 2.848 116 H HA 0.046 4.602 4.556 0.000 0.000 0.317 116 H C -1.137 173.999 175.328 -0.320 0.000 1.046 116 H CA -1.412 54.477 56.048 -0.264 0.000 1.470 116 H CB 0.874 30.447 29.762 -0.315 0.000 1.483 116 H HN 0.300 nan 8.280 nan 0.000 0.548 117 P HA -0.184 nan 4.420 nan 0.000 0.217 117 P C 0.420 177.659 177.300 -0.102 0.000 1.151 117 P CA 1.801 64.730 63.100 -0.285 0.000 0.849 117 P CB 0.084 31.577 31.700 -0.344 0.000 0.787 118 H N -4.328 114.789 119.070 0.080 0.000 2.907 118 H HA 0.581 5.137 4.556 0.000 0.000 0.233 118 H C -0.849 174.315 175.328 -0.273 0.000 1.285 118 H CA -0.489 55.558 56.048 -0.002 0.000 0.981 118 H CB -0.028 29.800 29.762 0.110 0.000 2.255 118 H HN -0.164 nan 8.280 nan 0.000 0.601 119 S N 1.338 116.616 115.700 -0.704 0.000 2.594 119 S HA 0.545 5.015 4.470 0.000 0.000 0.296 119 S C -1.111 172.889 174.600 -0.999 0.000 1.124 119 S CA -0.497 57.288 58.200 -0.692 0.000 1.011 119 S CB 0.980 63.791 63.200 -0.648 0.000 1.016 119 S HN 0.299 nan 8.310 nan 0.000 0.485 120 F N 2.090 122.006 119.950 -0.057 0.000 2.579 120 F HA 0.713 5.240 4.527 0.000 0.000 0.324 120 F C -0.094 175.817 175.800 0.186 0.000 1.058 120 F CA -1.084 56.948 58.000 0.054 0.000 0.944 120 F CB 1.059 40.087 39.000 0.048 0.000 1.245 120 F HN 0.365 nan 8.300 nan 0.000 0.477 121 I N 1.377 122.240 120.570 0.488 0.000 2.545 121 I HA 0.498 4.668 4.170 0.000 0.000 0.292 121 I C -0.512 175.849 176.117 0.406 0.000 1.040 121 I CA -0.991 60.559 61.300 0.416 0.000 1.068 121 I CB 1.512 39.634 38.000 0.204 0.000 1.251 121 I HN 0.584 nan 8.210 nan 0.000 0.424 122 R N 5.688 126.333 120.500 0.243 0.000 2.612 122 R HA 0.118 4.458 4.340 0.000 0.000 0.273 122 R C 0.479 176.770 176.300 -0.016 0.000 1.376 122 R CA -0.026 56.003 56.100 -0.119 0.000 1.171 122 R CB -0.335 29.764 30.300 -0.336 0.000 1.151 122 R HN 0.658 nan 8.270 nan 0.000 0.560 123 D N 0.688 121.108 120.400 0.034 0.000 2.352 123 D HA -0.012 4.628 4.640 0.000 0.000 0.232 123 D C -0.575 175.741 176.300 0.027 0.000 1.055 123 D CA 0.082 54.111 54.000 0.049 0.000 0.891 123 D CB 0.213 41.062 40.800 0.082 0.000 0.897 123 D HN 0.297 nan 8.370 nan 0.000 0.529 124 S N -1.035 114.662 115.700 -0.005 0.000 2.712 124 S HA 0.086 4.557 4.470 0.000 0.000 0.279 124 S C -0.920 173.666 174.600 -0.024 0.000 1.025 124 S CA -0.545 57.654 58.200 -0.002 0.000 0.861 124 S CB 1.103 64.317 63.200 0.024 0.000 1.091 124 S HN -0.094 nan 8.310 nan 0.000 0.457 125 E N 1.565 121.757 120.200 -0.015 0.000 2.476 125 E HA 0.208 4.558 4.350 0.000 0.000 0.191 125 E C 0.413 177.015 176.600 0.004 0.000 1.064 125 E CA 0.124 56.515 56.400 -0.016 0.000 0.866 125 E CB 0.171 29.861 29.700 -0.016 0.000 0.952 125 E HN 0.537 nan 8.360 nan 0.000 0.492 126 E N 1.049 121.259 120.200 0.017 0.000 2.398 126 E HA 0.017 4.367 4.350 0.000 0.000 0.263 126 E C -0.407 176.213 176.600 0.034 0.000 1.046 126 E CA 0.159 56.582 56.400 0.039 0.000 0.908 126 E CB 0.491 30.235 29.700 0.073 0.000 0.963 126 E HN -0.125 nan 8.360 nan 0.000 0.431 127 K N 3.260 123.679 120.400 0.032 0.000 2.385 127 K HA 0.383 4.703 4.320 0.000 0.000 0.248 127 K C -0.626 175.987 176.600 0.022 0.000 0.955 127 K CA -0.885 55.393 56.287 -0.015 0.000 0.816 127 K CB 2.133 34.593 32.500 -0.068 0.000 1.250 127 K HN 0.452 nan 8.250 nan 0.000 0.434 128 R N 2.065 122.534 120.500 -0.053 0.000 2.360 128 R HA 0.288 4.628 4.340 0.000 0.000 0.318 128 R C -1.113 175.115 176.300 -0.120 0.000 0.950 128 R CA -0.275 55.794 56.100 -0.052 0.000 0.837 128 R CB 0.623 30.770 30.300 -0.254 0.000 1.165 128 R HN 0.733 nan 8.270 nan 0.000 0.458 129 N N 1.799 120.436 118.700 -0.105 0.000 2.381 129 N HA 0.544 5.284 4.740 0.000 0.000 0.294 129 N C -1.419 174.002 175.510 -0.149 0.000 1.216 129 N CA -0.941 52.030 53.050 -0.131 0.000 0.803 129 N CB 2.642 41.056 38.487 -0.122 0.000 1.372 129 N HN 0.302 nan 8.380 nan 0.000 0.500 130 V N -1.673 118.166 119.914 -0.125 0.000 2.888 130 V HA 0.528 4.648 4.120 0.000 0.000 0.309 130 V C -1.501 174.541 176.094 -0.087 0.000 1.114 130 V CA -0.638 61.592 62.300 -0.118 0.000 0.940 130 V CB 1.912 33.664 31.823 -0.118 0.000 1.021 130 V HN 0.787 nan 8.190 nan 0.000 0.426 131 Q N 3.335 123.092 119.800 -0.072 0.000 2.363 131 Q HA 0.667 5.008 4.340 0.000 0.000 0.265 131 Q C -1.901 174.090 176.000 -0.014 0.000 1.032 131 Q CA -0.551 55.228 55.803 -0.041 0.000 0.746 131 Q CB 2.061 30.775 28.738 -0.041 0.000 1.237 131 Q HN 0.859 nan 8.270 nan 0.000 0.475 132 V N 4.142 124.046 119.914 -0.017 0.000 2.370 132 V HA 0.332 4.452 4.120 0.000 0.000 0.283 132 V C -0.568 175.529 176.094 0.004 0.000 1.023 132 V CA -0.589 61.704 62.300 -0.010 0.000 0.857 132 V CB 1.659 33.450 31.823 -0.055 0.000 0.985 132 V HN 0.723 nan 8.190 nan 0.000 0.443 133 D N 4.078 124.495 120.400 0.028 0.000 2.441 133 D HA 0.346 4.986 4.640 0.000 0.000 0.231 133 D C -0.597 175.675 176.300 -0.046 0.000 1.073 133 D CA -0.099 53.906 54.000 0.008 0.000 0.850 133 D CB 2.196 43.070 40.800 0.124 0.000 1.062 133 D HN 0.265 nan 8.370 nan 0.000 0.524 134 V N 2.874 122.712 119.914 -0.125 0.000 2.318 134 V HA 0.262 4.382 4.120 0.000 0.000 0.271 134 V C 0.410 176.444 176.094 -0.100 0.000 1.030 134 V CA -0.690 61.565 62.300 -0.076 0.000 0.844 134 V CB 1.486 33.275 31.823 -0.056 0.000 1.015 134 V HN 0.197 nan 8.190 nan 0.000 0.460 135 V N 3.752 123.641 119.914 -0.042 0.000 2.483 135 V HA 0.351 4.471 4.120 0.000 0.000 0.295 135 V C 0.322 176.425 176.094 0.015 0.000 1.035 135 V CA -0.823 61.468 62.300 -0.016 0.000 0.896 135 V CB 1.936 33.765 31.823 0.010 0.000 0.986 135 V HN 0.919 nan 8.190 nan 0.000 0.447 136 E N 2.689 122.912 120.200 0.040 0.000 2.417 136 E HA 0.336 4.686 4.350 0.000 0.000 0.261 136 E C 1.130 177.743 176.600 0.023 0.000 1.000 136 E CA 0.920 57.348 56.400 0.046 0.000 0.919 136 E CB 0.431 30.190 29.700 0.098 0.000 0.955 136 E HN 1.093 nan 8.360 nan 0.000 0.455 137 G N 4.240 113.051 108.800 0.019 0.000 2.283 137 G HA2 -0.326 3.634 3.960 0.000 0.000 0.280 137 G HA3 -0.326 3.634 3.960 0.000 0.000 0.280 137 G C 0.559 175.467 174.900 0.014 0.000 1.029 137 G CA 0.949 46.056 45.100 0.012 0.000 0.840 137 G HN 0.627 nan 8.290 nan 0.000 0.505 138 K N -1.484 118.928 120.400 0.021 0.000 2.608 138 K HA 0.483 4.803 4.320 0.000 0.000 0.209 138 K C 1.414 178.034 176.600 0.032 0.000 1.369 138 K CA 0.837 57.138 56.287 0.023 0.000 1.029 138 K CB 0.809 33.322 32.500 0.022 0.000 1.139 138 K HN 1.648 nan 8.250 nan 0.000 0.623 139 G N 1.159 109.982 108.800 0.039 0.000 2.542 139 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 139 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 139 G C -0.778 174.162 174.900 0.067 0.000 1.286 139 G CA -0.421 44.715 45.100 0.061 0.000 0.904 139 G HN 0.063 nan 8.290 nan 0.000 0.577 140 I N 1.094 121.731 120.570 0.113 0.000 2.447 140 I HA 0.353 4.523 4.170 0.000 0.000 0.287 140 I C -1.252 174.962 176.117 0.162 0.000 1.023 140 I CA -0.684 60.691 61.300 0.126 0.000 1.083 140 I CB 2.046 40.135 38.000 0.149 0.000 1.245 140 I HN 0.309 nan 8.210 nan 0.000 0.434 141 D N 7.797 128.263 120.400 0.111 0.000 2.303 141 D HA 0.528 5.169 4.640 0.000 0.000 0.236 141 D C -0.407 175.973 176.300 0.133 0.000 1.068 141 D CA -0.060 54.007 54.000 0.111 0.000 0.830 141 D CB 2.345 43.189 40.800 0.073 0.000 1.109 141 D HN 0.299 nan 8.370 nan 0.000 0.496 142 I N 2.012 122.709 120.570 0.212 0.000 2.389 142 I HA 0.270 4.440 4.170 0.000 0.000 0.288 142 I C 0.096 176.383 176.117 0.282 0.000 0.999 142 I CA -0.732 60.705 61.300 0.227 0.000 1.129 142 I CB 1.638 39.788 38.000 0.251 0.000 1.288 142 I HN -0.120 nan 8.210 nan 0.000 0.444 143 K N 3.971 124.436 120.400 0.107 0.000 2.274 143 K HA 0.531 4.851 4.320 0.000 0.000 0.262 143 K C -0.814 175.702 176.600 -0.140 0.000 0.961 143 K CA -0.270 56.007 56.287 -0.017 0.000 0.833 143 K CB 1.910 34.367 32.500 -0.071 0.000 1.102 143 K HN 0.511 nan 8.250 nan 0.000 0.436 144 S N 0.850 116.314 115.700 -0.393 0.000 2.593 144 S HA 0.699 5.169 4.470 0.000 0.000 0.297 144 S C -1.004 172.857 174.600 -1.232 0.000 1.112 144 S CA -0.807 56.997 58.200 -0.659 0.000 1.043 144 S CB 1.582 64.482 63.200 -0.500 0.000 1.054 144 S HN 0.709 nan 8.310 nan 0.000 0.516 145 S N 0.601 115.758 115.700 -0.905 0.000 2.615 145 S HA 0.691 5.161 4.470 0.000 0.000 0.268 145 S C -1.894 172.588 174.600 -0.197 0.000 1.146 145 S CA -1.067 56.670 58.200 -0.770 0.000 0.818 145 S CB 0.409 63.354 63.200 -0.426 0.000 1.111 145 S HN 0.754 nan 8.310 nan 0.000 0.465 146 L N -0.272 120.962 121.223 0.017 0.000 2.381 146 L HA 1.029 5.369 4.340 0.000 0.000 0.268 146 L C -0.383 176.527 176.870 0.066 0.000 0.997 146 L CA -0.524 54.428 54.840 0.187 0.000 0.818 146 L CB 1.658 43.941 42.059 0.372 0.000 1.310 146 L HN 1.089 nan 8.230 nan 0.000 0.416 147 S N -0.327 115.405 115.700 0.052 0.000 2.607 147 S HA 0.838 5.309 4.470 0.000 0.000 0.273 147 S C 0.417 175.028 174.600 0.019 0.000 1.148 147 S CA -0.258 57.951 58.200 0.014 0.000 0.833 147 S CB 1.231 64.420 63.200 -0.018 0.000 1.130 147 S HN 2.280 nan 8.310 nan 0.000 0.470 148 G N -0.328 108.474 108.800 0.003 0.000 2.147 148 G HA2 -0.195 3.766 3.960 0.000 0.000 0.244 148 G HA3 -0.195 3.766 3.960 0.000 0.000 0.244 148 G C -0.357 174.544 174.900 0.001 0.000 1.005 148 G CA 0.208 45.307 45.100 -0.000 0.000 0.713 148 G HN 1.152 nan 8.290 nan 0.000 0.515 149 L N 2.351 123.573 121.223 -0.002 0.000 2.295 149 L HA 0.632 4.972 4.340 0.000 0.000 0.288 149 L C 0.361 177.193 176.870 -0.063 0.000 1.079 149 L CA 0.103 54.932 54.840 -0.020 0.000 0.830 149 L CB 0.922 42.971 42.059 -0.017 0.000 1.200 149 L HN 0.102 nan 8.230 nan 0.000 0.438 150 T N 5.214 119.732 114.554 -0.060 0.000 2.758 150 T HA 0.625 4.975 4.350 0.000 0.000 0.285 150 T C -0.421 174.217 174.700 -0.104 0.000 0.981 150 T CA -0.442 61.611 62.100 -0.078 0.000 0.965 150 T CB 1.097 69.942 68.868 -0.039 0.000 0.927 150 T HN 0.440 nan 8.240 nan 0.000 0.448 151 V N 2.174 121.978 119.914 -0.184 0.000 3.001 151 V HA 0.919 5.039 4.120 0.000 0.000 0.314 151 V C -0.943 175.106 176.094 -0.076 0.000 1.099 151 V CA -1.216 60.956 62.300 -0.214 0.000 0.989 151 V CB 2.038 33.493 31.823 -0.613 0.000 1.040 151 V HN 0.827 nan 8.190 nan 0.000 0.434 152 L N 2.268 123.544 121.223 0.088 0.000 2.472 152 L HA 0.766 5.106 4.340 0.000 0.000 0.260 152 L C -1.010 175.980 176.870 0.200 0.000 0.963 152 L CA -0.536 54.392 54.840 0.147 0.000 0.829 152 L CB 2.124 44.180 42.059 -0.004 0.000 1.348 152 L HN 1.052 nan 8.230 nan 0.000 0.408 153 K N 1.510 121.989 120.400 0.130 0.000 2.471 153 K HA 0.451 4.771 4.320 0.000 0.000 0.252 153 K C -0.173 176.376 176.600 -0.085 0.000 0.938 153 K CA -0.261 56.021 56.287 -0.009 0.000 0.796 153 K CB 1.924 34.321 32.500 -0.173 0.000 1.161 153 K HN 0.546 nan 8.250 nan 0.000 0.425 154 S N 1.395 117.045 115.700 -0.084 0.000 2.515 154 S HA -0.037 4.434 4.470 0.000 0.000 0.231 154 S C 0.717 175.271 174.600 -0.078 0.000 0.987 154 S CA 0.595 58.731 58.200 -0.106 0.000 0.936 154 S CB -0.140 63.022 63.200 -0.064 0.000 0.766 154 S HN 0.806 nan 8.310 nan 0.000 0.528 155 T N 0.323 114.841 114.554 -0.059 0.000 2.661 155 T HA 0.431 4.781 4.350 0.000 0.000 0.305 155 T C -1.679 172.997 174.700 -0.039 0.000 1.441 155 T CA -0.558 61.528 62.100 -0.024 0.000 0.999 155 T CB 0.431 69.302 68.868 0.006 0.000 1.650 155 T HN 0.039 nan 8.240 nan 0.000 0.489 156 N N 0.376 119.074 118.700 -0.003 0.000 2.771 156 N HA -0.099 4.641 4.740 0.000 0.000 0.249 156 N C -1.302 174.186 175.510 -0.037 0.000 1.069 156 N CA 1.411 54.453 53.050 -0.013 0.000 0.688 156 N CB -1.131 37.329 38.487 -0.046 0.000 0.928 156 N HN 0.754 nan 8.380 nan 0.000 0.551 157 S N -0.282 115.423 115.700 0.009 0.000 2.563 157 S HA 0.625 5.095 4.470 0.000 0.000 0.279 157 S C -1.444 173.203 174.600 0.077 0.000 1.155 157 S CA -0.673 57.532 58.200 0.008 0.000 0.928 157 S CB 0.956 64.132 63.200 -0.040 0.000 1.107 157 S HN 0.260 nan 8.310 nan 0.000 0.462 158 Q N 2.398 122.262 119.800 0.106 0.000 2.484 158 Q HA 0.769 5.109 4.340 0.000 0.000 0.285 158 Q C -1.718 174.389 176.000 0.178 0.000 1.097 158 Q CA -0.884 55.007 55.803 0.147 0.000 0.802 158 Q CB 1.985 30.857 28.738 0.224 0.000 1.444 158 Q HN 0.540 nan 8.270 nan 0.000 0.429 159 F N 2.591 122.504 119.950 -0.062 0.000 3.051 159 F HA 0.545 5.072 4.527 0.000 0.000 0.363 159 F C -2.076 173.777 175.800 0.089 0.000 1.257 159 F CA -0.518 57.439 58.000 -0.071 0.000 1.126 159 F CB 0.948 39.917 39.000 -0.052 0.000 1.476 159 F HN 0.682 nan 8.300 nan 0.000 0.576 160 W N 3.042 124.020 121.300 -0.537 0.000 3.025 160 W HA 0.605 5.265 4.660 0.000 0.000 0.343 160 W C 0.327 176.500 176.519 -0.576 0.000 1.246 160 W CA -1.356 55.583 57.345 -0.678 0.000 1.178 160 W CB 1.069 29.947 29.460 -0.969 0.000 1.463 160 W HN 1.134 nan 8.180 nan 0.000 0.578 161 G N 0.787 109.367 108.800 -0.367 0.000 2.143 161 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 161 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 161 G C -0.384 174.262 174.900 -0.424 0.000 0.981 161 G CA 0.391 45.313 45.100 -0.296 0.000 0.665 161 G HN 0.905 nan 8.290 nan 0.000 0.528 162 F N -0.765 118.977 119.950 -0.348 0.000 2.370 162 F HA 0.765 5.292 4.527 0.000 0.000 0.319 162 F C 0.860 176.597 175.800 -0.106 0.000 1.129 162 F CA -2.021 55.831 58.000 -0.248 0.000 1.109 162 F CB 0.595 39.400 39.000 -0.325 0.000 1.262 162 F HN 0.116 nan 8.300 nan 0.000 0.534 163 L N 2.434 123.742 121.223 0.141 0.000 2.514 163 L HA 0.257 4.597 4.340 0.000 0.000 0.280 163 L C -0.405 176.553 176.870 0.146 0.000 1.223 163 L CA 0.070 54.966 54.840 0.095 0.000 0.864 163 L CB 0.267 42.391 42.059 0.108 0.000 1.118 163 L HN 0.766 nan 8.230 nan 0.000 0.494 164 R N 3.667 124.208 120.500 0.070 0.000 2.513 164 R HA 0.438 4.778 4.340 0.000 0.000 0.301 164 R C -1.441 174.908 176.300 0.082 0.000 0.968 164 R CA -0.799 55.355 56.100 0.090 0.000 0.872 164 R CB 1.720 32.032 30.300 0.019 0.000 1.177 164 R HN 0.727 nan 8.270 nan 0.000 0.444 165 D N 0.016 120.482 120.400 0.111 0.000 3.076 165 D HA -0.029 4.611 4.640 0.000 0.000 0.301 165 D C 0.429 176.757 176.300 0.046 0.000 1.260 165 D CA -0.738 53.317 54.000 0.091 0.000 1.027 165 D CB 0.093 40.982 40.800 0.147 0.000 1.370 165 D HN 0.403 nan 8.370 nan 0.000 0.602 166 E N -0.617 119.559 120.200 -0.040 0.000 2.512 166 E HA -0.099 4.251 4.350 0.000 0.000 0.195 166 E C -0.007 176.366 176.600 -0.379 0.000 1.083 166 E CA 0.532 56.805 56.400 -0.211 0.000 0.873 166 E CB -0.404 29.118 29.700 -0.298 0.000 0.897 166 E HN 0.539 nan 8.360 nan 0.000 0.514 167 Y N 0.472 120.793 120.300 0.033 0.000 2.500 167 Y HA 0.236 4.786 4.550 0.000 0.000 0.246 167 Y C 0.600 176.524 175.900 0.041 0.000 1.146 167 Y CA -0.138 57.982 58.100 0.032 0.000 1.230 167 Y CB 1.024 39.502 38.460 0.031 0.000 1.214 167 Y HN -0.134 nan 8.280 nan 0.000 0.526 168 T N 0.124 114.772 114.554 0.156 0.000 2.875 168 T HA 0.351 4.702 4.350 0.000 0.000 0.284 168 T C 1.016 175.778 174.700 0.102 0.000 0.995 168 T CA 0.350 62.539 62.100 0.148 0.000 1.060 168 T CB 1.366 70.344 68.868 0.184 0.000 0.967 168 T HN 0.365 nan 8.240 nan 0.000 0.476 169 T N -0.331 114.282 114.554 0.097 0.000 3.073 169 T HA 0.175 4.526 4.350 0.000 0.000 0.264 169 T C 0.349 175.094 174.700 0.073 0.000 0.893 169 T CA -0.479 61.660 62.100 0.065 0.000 0.863 169 T CB -0.239 68.649 68.868 0.034 0.000 1.247 169 T HN 0.317 nan 8.240 nan 0.000 0.546 170 L N 3.127 124.404 121.223 0.090 0.000 2.540 170 L HA 0.349 4.689 4.340 0.000 0.000 0.276 170 L C 0.085 177.081 176.870 0.211 0.000 1.212 170 L CA 0.327 55.222 54.840 0.091 0.000 0.893 170 L CB 0.155 42.216 42.059 0.002 0.000 1.138 170 L HN 0.118 nan 8.230 nan 0.000 0.491 171 K N 4.219 124.718 120.400 0.166 0.000 2.098 171 K HA 0.286 4.606 4.320 0.000 0.000 0.261 171 K C -0.297 176.453 176.600 0.250 0.000 0.987 171 K CA -0.687 55.711 56.287 0.185 0.000 0.916 171 K CB 0.825 33.403 32.500 0.130 0.000 1.039 171 K HN 0.643 nan 8.250 nan 0.000 0.455 172 E N 0.700 121.010 120.200 0.183 0.000 2.390 172 E HA 0.071 4.421 4.350 0.000 0.000 0.261 172 E C -0.339 176.234 176.600 -0.045 0.000 1.076 172 E CA 0.208 56.627 56.400 0.031 0.000 0.905 172 E CB 1.359 30.973 29.700 -0.143 0.000 0.984 172 E HN 0.348 nan 8.360 nan 0.000 0.427 173 T N 1.044 115.425 114.554 -0.290 0.000 2.932 173 T HA 0.255 4.605 4.350 0.000 0.000 0.318 173 T C -0.902 173.637 174.700 -0.270 0.000 1.265 173 T CA -0.638 61.420 62.100 -0.070 0.000 1.036 173 T CB 0.620 69.562 68.868 0.123 0.000 1.209 173 T HN 0.560 nan 8.240 nan 0.000 0.484 174 W N 1.854 123.253 121.300 0.165 0.000 3.008 174 W HA 0.316 4.976 4.660 0.000 0.000 0.355 174 W C -0.049 176.551 176.519 0.134 0.000 1.095 174 W CA -0.295 57.139 57.345 0.149 0.000 1.738 174 W CB 0.620 30.088 29.460 0.013 0.000 1.091 174 W HN 0.592 nan 8.180 nan 0.000 0.574 175 D N 0.584 121.145 120.400 0.269 0.000 2.966 175 D HA 0.295 4.935 4.640 0.000 0.000 0.222 175 D C -0.628 175.766 176.300 0.156 0.000 1.292 175 D CA -0.133 53.979 54.000 0.187 0.000 0.907 175 D CB 1.467 42.372 40.800 0.175 0.000 1.621 175 D HN -0.008 nan 8.370 nan 0.000 0.557 176 R N 1.999 122.559 120.500 0.100 0.000 2.733 176 R HA 0.619 4.959 4.340 0.000 0.000 0.272 176 R C -1.164 175.123 176.300 -0.023 0.000 1.029 176 R CA -0.873 55.266 56.100 0.064 0.000 0.888 176 R CB 0.584 30.945 30.300 0.102 0.000 1.251 176 R HN 0.240 nan 8.270 nan 0.000 0.464 177 I N 1.545 122.052 120.570 -0.105 0.000 2.472 177 I HA 0.333 4.504 4.170 0.000 0.000 0.290 177 I C -0.606 175.468 176.117 -0.072 0.000 1.016 177 I CA -0.995 60.195 61.300 -0.182 0.000 1.348 177 I CB 1.534 39.279 38.000 -0.426 0.000 1.417 177 I HN 0.467 nan 8.210 nan 0.000 0.521 178 L N 5.855 127.047 121.223 -0.052 0.000 2.404 178 L HA 0.542 4.882 4.340 0.000 0.000 0.272 178 L C -0.665 176.295 176.870 0.151 0.000 0.980 178 L CA 0.288 55.155 54.840 0.045 0.000 0.836 178 L CB 1.593 43.663 42.059 0.017 0.000 1.238 178 L HN 0.593 nan 8.230 nan 0.000 0.408 179 S N 3.199 118.979 115.700 0.134 0.000 2.538 179 S HA 0.875 5.345 4.470 0.000 0.000 0.288 179 S C -0.856 173.774 174.600 0.050 0.000 1.108 179 S CA -0.193 58.086 58.200 0.131 0.000 0.971 179 S CB 1.676 64.980 63.200 0.173 0.000 1.041 179 S HN 0.827 nan 8.310 nan 0.000 0.483 180 T N 2.245 116.784 114.554 -0.026 0.000 2.802 180 T HA 0.444 4.794 4.350 0.000 0.000 0.311 180 T C -2.238 172.398 174.700 -0.107 0.000 1.405 180 T CA -0.589 61.468 62.100 -0.071 0.000 1.016 180 T CB 1.478 70.314 68.868 -0.055 0.000 1.352 180 T HN 0.607 nan 8.240 nan 0.000 0.498 181 D N 1.464 121.817 120.400 -0.079 0.000 2.177 181 D HA 0.554 5.194 4.640 0.000 0.000 0.247 181 D C -0.506 175.763 176.300 -0.052 0.000 1.063 181 D CA -0.067 53.893 54.000 -0.067 0.000 0.867 181 D CB 1.921 42.693 40.800 -0.048 0.000 1.168 181 D HN 0.264 nan 8.370 nan 0.000 0.445 182 V N 2.465 122.353 119.914 -0.044 0.000 2.435 182 V HA 0.254 4.374 4.120 0.000 0.000 0.290 182 V C -0.099 176.008 176.094 0.021 0.000 1.030 182 V CA -0.615 61.691 62.300 0.010 0.000 0.881 182 V CB 1.988 33.825 31.823 0.023 0.000 0.983 182 V HN 0.425 nan 8.190 nan 0.000 0.445 183 D N 3.654 124.073 120.400 0.031 0.000 2.462 183 D HA 0.637 5.277 4.640 0.000 0.000 0.245 183 D C -0.675 175.571 176.300 -0.090 0.000 1.122 183 D CA -0.057 53.933 54.000 -0.018 0.000 0.864 183 D CB 1.964 42.752 40.800 -0.021 0.000 1.098 183 D HN 0.698 nan 8.370 nan 0.000 0.541 184 A N 2.749 125.479 122.820 -0.150 0.000 2.319 184 A HA 0.645 4.965 4.320 0.000 0.000 0.310 184 A C -0.366 177.112 177.584 -0.178 0.000 1.152 184 A CA -0.519 51.292 52.037 -0.376 0.000 0.783 184 A CB 1.386 20.019 19.000 -0.610 0.000 1.184 184 A HN 0.329 nan 8.150 nan 0.000 0.474 185 T N 2.735 117.164 114.554 -0.209 0.000 2.812 185 T HA 0.573 4.923 4.350 0.000 0.000 0.282 185 T C -0.952 173.718 174.700 -0.050 0.000 0.990 185 T CA -0.045 61.908 62.100 -0.245 0.000 0.960 185 T CB 0.482 69.223 68.868 -0.211 0.000 0.948 185 T HN 0.725 nan 8.240 nan 0.000 0.438 186 W N 2.685 123.880 121.300 -0.175 0.000 2.471 186 W HA 0.689 5.349 4.660 0.000 0.000 0.318 186 W C -0.342 176.022 176.519 -0.258 0.000 1.034 186 W CA -1.209 55.990 57.345 -0.244 0.000 1.224 186 W CB 0.621 29.882 29.460 -0.332 0.000 1.335 186 W HN 0.527 nan 8.180 nan 0.000 0.452 187 Q N 3.342 123.101 119.800 -0.068 0.000 2.279 187 Q HA 0.297 4.637 4.340 0.000 0.000 0.256 187 Q C -0.849 175.120 176.000 -0.051 0.000 0.937 187 Q CA -0.407 55.367 55.803 -0.047 0.000 0.933 187 Q CB 0.917 29.647 28.738 -0.012 0.000 1.189 187 Q HN 0.660 nan 8.270 nan 0.000 0.417 188 W N 3.259 124.613 121.300 0.090 0.000 2.183 188 W HA 0.230 4.890 4.660 0.000 0.000 0.348 188 W C 0.378 176.807 176.519 -0.150 0.000 1.257 188 W CA -0.479 56.890 57.345 0.040 0.000 1.324 188 W CB 0.520 30.089 29.460 0.181 0.000 1.144 188 W HN 0.477 nan 8.180 nan 0.000 0.622 189 K N 3.051 123.445 120.400 -0.010 0.000 2.355 189 K HA -0.039 4.282 4.320 0.000 0.000 0.270 189 K C 0.399 176.747 176.600 -0.419 0.000 1.003 189 K CA -0.499 55.681 56.287 -0.179 0.000 0.957 189 K CB 0.425 32.827 32.500 -0.164 0.000 0.939 189 K HN 0.585 nan 8.250 nan 0.000 0.482 190 N N 2.769 121.326 118.700 -0.238 0.000 2.353 190 N HA -0.077 4.663 4.740 0.000 0.000 0.248 190 N C -1.262 174.061 175.510 -0.311 0.000 1.240 190 N CA 0.414 53.339 53.050 -0.209 0.000 0.862 190 N CB 0.142 38.592 38.487 -0.061 0.000 1.086 190 N HN 0.321 nan 8.380 nan 0.000 0.453 191 F N 0.723 120.718 119.950 0.075 0.000 2.450 191 F HA 0.185 4.712 4.527 0.000 0.000 0.332 191 F C 1.810 177.640 175.800 0.051 0.000 1.093 191 F CA -0.734 57.309 58.000 0.071 0.000 1.003 191 F CB 1.665 40.710 39.000 0.075 0.000 1.151 191 F HN 0.551 nan 8.300 nan 0.000 0.474 192 S N 0.860 116.701 115.700 0.235 0.000 2.399 192 S HA 0.333 4.803 4.470 0.000 0.000 0.231 192 S C 0.789 175.454 174.600 0.107 0.000 1.022 192 S CA 0.729 59.008 58.200 0.133 0.000 0.983 192 S CB -0.405 62.858 63.200 0.104 0.000 0.803 192 S HN 1.069 nan 8.310 nan 0.000 0.480 193 G N -0.747 108.124 108.800 0.118 0.000 2.342 193 G HA2 0.408 4.368 3.960 0.000 0.000 0.297 193 G HA3 0.408 4.368 3.960 0.000 0.000 0.297 193 G C -0.028 174.890 174.900 0.030 0.000 1.313 193 G CA -0.333 44.804 45.100 0.061 0.000 0.830 193 G HN 0.136 nan 8.290 nan 0.000 0.506 194 L N -0.401 120.818 121.223 -0.006 0.000 2.021 194 L HA -0.232 4.108 4.340 0.000 0.000 0.215 194 L C 3.072 179.911 176.870 -0.051 0.000 1.074 194 L CA 2.537 57.353 54.840 -0.039 0.000 0.760 194 L CB -0.212 41.821 42.059 -0.043 0.000 0.889 194 L HN 0.774 nan 8.230 nan 0.000 0.433 195 Q N -0.010 119.770 119.800 -0.033 0.000 2.061 195 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 195 Q C 2.020 177.984 176.000 -0.060 0.000 0.984 195 Q CA 2.207 57.984 55.803 -0.043 0.000 0.846 195 Q CB -0.140 28.582 28.738 -0.027 0.000 0.902 195 Q HN 0.389 nan 8.270 nan 0.000 0.421 196 E N -1.212 118.979 120.200 -0.015 0.000 2.118 196 E HA -0.194 4.156 4.350 0.000 0.000 0.195 196 E C 1.763 178.296 176.600 -0.111 0.000 0.992 196 E CA 1.379 57.791 56.400 0.020 0.000 0.804 196 E CB 0.070 29.894 29.700 0.207 0.000 0.741 196 E HN 0.244 nan 8.360 nan 0.000 0.458 197 V N 0.886 120.667 119.914 -0.221 0.000 2.358 197 V HA -0.224 3.896 4.120 0.000 0.000 0.246 197 V C 2.365 178.342 176.094 -0.195 0.000 1.047 197 V CA 1.788 63.854 62.300 -0.391 0.000 1.035 197 V CB -0.442 31.186 31.823 -0.325 0.000 0.658 197 V HN 0.259 nan 8.190 nan 0.000 0.452 198 R N 0.568 120.988 120.500 -0.134 0.000 2.096 198 R HA -0.149 4.192 4.340 0.000 0.000 0.235 198 R C 2.624 178.839 176.300 -0.141 0.000 1.127 198 R CA 1.651 57.692 56.100 -0.098 0.000 0.968 198 R CB -0.633 29.619 30.300 -0.080 0.000 0.861 198 R HN 0.681 nan 8.270 nan 0.000 0.440 199 S N 0.192 115.768 115.700 -0.207 0.000 2.383 199 S HA -0.190 4.280 4.470 0.000 0.000 0.229 199 S C 1.390 175.747 174.600 -0.404 0.000 1.030 199 S CA 1.288 59.305 58.200 -0.306 0.000 1.002 199 S CB -0.322 62.642 63.200 -0.392 0.000 0.829 199 S HN 0.492 nan 8.310 nan 0.000 0.467 200 H N -0.030 118.878 119.070 -0.270 0.000 2.526 200 H HA 0.399 4.955 4.556 0.000 0.000 0.274 200 H C 1.690 176.658 175.328 -0.601 0.000 0.999 200 H CA 0.311 56.106 56.048 -0.421 0.000 1.157 200 H CB 0.158 29.581 29.762 -0.566 0.000 1.407 200 H HN 0.193 nan 8.280 nan 0.000 0.568 201 V N 1.643 121.418 119.914 -0.232 0.000 2.311 201 V HA -0.267 3.853 4.120 0.000 0.000 0.256 201 V C -0.539 175.523 176.094 -0.053 0.000 1.077 201 V CA 2.128 64.401 62.300 -0.046 0.000 1.067 201 V CB -0.915 30.930 31.823 0.037 0.000 0.659 201 V HN 0.440 nan 8.190 nan 0.000 0.451 202 P HA -0.063 nan 4.420 nan 0.000 0.225 202 P C 1.480 178.781 177.300 0.001 0.000 1.156 202 P CA 0.966 64.064 63.100 -0.003 0.000 0.787 202 P CB -0.069 31.629 31.700 -0.003 0.000 0.802 203 K N -1.530 118.790 120.400 -0.134 0.000 2.283 203 K HA -0.077 4.243 4.320 0.000 0.000 0.202 203 K C 1.593 178.282 176.600 0.147 0.000 1.048 203 K CA 1.091 57.351 56.287 -0.045 0.000 0.948 203 K CB -0.505 31.909 32.500 -0.143 0.000 0.742 203 K HN 0.179 nan 8.250 nan 0.000 0.458 204 F N 2.374 122.442 119.950 0.196 0.000 2.009 204 F HA -0.165 4.362 4.527 0.000 0.000 0.293 204 F C 2.235 178.265 175.800 0.382 0.000 1.156 204 F CA 1.150 59.325 58.000 0.292 0.000 1.168 204 F CB -1.001 38.052 39.000 0.088 0.000 0.981 204 F HN -0.009 nan 8.300 nan 0.000 0.475 205 D N 0.393 121.070 120.400 0.461 0.000 2.106 205 D HA -0.218 4.422 4.640 0.000 0.000 0.191 205 D C 2.335 178.902 176.300 0.446 0.000 0.997 205 D CA 1.712 55.965 54.000 0.421 0.000 0.834 205 D CB -0.954 40.010 40.800 0.274 0.000 0.956 205 D HN 0.215 nan 8.370 nan 0.000 0.448 206 A N 0.710 123.711 122.820 0.301 0.000 1.896 206 A HA -0.280 4.040 4.320 0.000 0.000 0.220 206 A C 2.429 180.114 177.584 0.168 0.000 1.206 206 A CA 3.078 55.239 52.037 0.206 0.000 0.647 206 A CB -1.240 17.846 19.000 0.144 0.000 0.828 206 A HN 0.316 nan 8.150 nan 0.000 0.455 207 T N -2.057 112.638 114.554 0.235 0.000 2.833 207 T HA -0.177 4.173 4.350 0.000 0.000 0.269 207 T C 1.408 176.042 174.700 -0.110 0.000 1.054 207 T CA 1.451 63.579 62.100 0.047 0.000 1.135 207 T CB -0.328 68.639 68.868 0.164 0.000 0.869 207 T HN 0.756 nan 8.240 nan 0.000 0.466 208 W N 2.393 123.761 121.300 0.115 0.000 2.353 208 W HA -0.008 4.652 4.660 0.000 0.000 0.319 208 W C 2.569 179.096 176.519 0.012 0.000 1.207 208 W CA 1.105 58.561 57.345 0.185 0.000 1.291 208 W CB -0.908 28.772 29.460 0.367 0.000 1.159 208 W HN 0.215 nan 8.180 nan 0.000 0.478 209 A N 0.355 123.068 122.820 -0.177 0.000 1.884 209 A HA -0.303 4.017 4.320 0.000 0.000 0.219 209 A C 1.950 179.296 177.584 -0.396 0.000 1.197 209 A CA 3.238 55.028 52.037 -0.410 0.000 0.637 209 A CB -1.562 17.443 19.000 0.009 0.000 0.827 209 A HN 0.397 nan 8.150 nan 0.000 0.450 210 T N 0.227 114.623 114.554 -0.264 0.000 2.652 210 T HA -0.068 4.282 4.350 0.000 0.000 0.267 210 T C 2.241 176.736 174.700 -0.341 0.000 1.039 210 T CA 1.976 63.923 62.100 -0.255 0.000 1.153 210 T CB -0.635 68.105 68.868 -0.213 0.000 0.863 210 T HN 0.680 nan 8.240 nan 0.000 0.428 211 A N 1.515 124.026 122.820 -0.515 0.000 1.917 211 A HA -0.194 4.126 4.320 0.000 0.000 0.219 211 A C 2.288 179.654 177.584 -0.362 0.000 1.182 211 A CA 2.139 53.842 52.037 -0.556 0.000 0.633 211 A CB -0.658 17.679 19.000 -1.104 0.000 0.819 211 A HN 0.437 nan 8.150 nan 0.000 0.448 212 R N -0.392 119.826 120.500 -0.471 0.000 2.070 212 R HA -0.196 4.144 4.340 0.000 0.000 0.232 212 R C 2.347 178.511 176.300 -0.226 0.000 1.138 212 R CA 1.905 57.781 56.100 -0.372 0.000 0.936 212 R CB -0.406 29.515 30.300 -0.633 0.000 0.839 212 R HN 0.746 nan 8.270 nan 0.000 0.429 213 E N -0.158 119.899 120.200 -0.238 0.000 2.065 213 E HA -0.228 4.122 4.350 0.000 0.000 0.201 213 E C 1.837 178.381 176.600 -0.093 0.000 1.016 213 E CA 2.221 58.536 56.400 -0.141 0.000 0.818 213 E CB -0.086 29.532 29.700 -0.137 0.000 0.749 213 E HN 0.245 nan 8.360 nan 0.000 0.453 214 V N 1.080 120.929 119.914 -0.108 0.000 2.282 214 V HA -0.322 3.798 4.120 0.000 0.000 0.249 214 V C 2.515 178.594 176.094 -0.025 0.000 1.057 214 V CA 2.388 64.646 62.300 -0.069 0.000 1.032 214 V CB -1.110 30.660 31.823 -0.087 0.000 0.645 214 V HN 0.429 nan 8.190 nan 0.000 0.447 215 T N 0.364 114.914 114.554 -0.008 0.000 2.622 215 T HA -0.165 4.185 4.350 0.000 0.000 0.266 215 T C 1.876 176.607 174.700 0.052 0.000 1.047 215 T CA 1.552 63.681 62.100 0.048 0.000 1.159 215 T CB -0.383 68.539 68.868 0.090 0.000 0.863 215 T HN 0.128 nan 8.240 nan 0.000 0.422 216 L N 1.294 122.527 121.223 0.016 0.000 1.955 216 L HA -0.061 4.279 4.340 0.000 0.000 0.213 216 L C 2.502 179.428 176.870 0.092 0.000 1.072 216 L CA 1.767 56.635 54.840 0.047 0.000 0.755 216 L CB -1.168 40.892 42.059 0.002 0.000 0.888 216 L HN 0.228 nan 8.230 nan 0.000 0.432 217 K N -1.166 119.256 120.400 0.038 0.000 2.059 217 K HA -0.217 4.104 4.320 0.000 0.000 0.212 217 K C 1.902 178.524 176.600 0.038 0.000 1.050 217 K CA 2.245 58.549 56.287 0.030 0.000 0.927 217 K CB -0.174 32.326 32.500 -0.000 0.000 0.714 217 K HN 0.332 nan 8.250 nan 0.000 0.447 218 T N 0.377 114.953 114.554 0.037 0.000 2.833 218 T HA -0.135 4.215 4.350 0.000 0.000 0.269 218 T C 1.345 176.074 174.700 0.049 0.000 1.054 218 T CA 1.288 63.402 62.100 0.023 0.000 1.135 218 T CB -0.313 68.555 68.868 -0.000 0.000 0.869 218 T HN 0.303 nan 8.240 nan 0.000 0.466 219 F N 2.030 121.952 119.950 -0.047 0.000 2.163 219 F HA 0.137 4.664 4.527 0.000 0.000 0.297 219 F C 2.375 178.157 175.800 -0.029 0.000 1.094 219 F CA 0.818 58.793 58.000 -0.042 0.000 1.290 219 F CB -0.574 38.405 39.000 -0.036 0.000 1.017 219 F HN 0.126 nan 8.300 nan 0.000 0.483 220 A N 0.136 122.974 122.820 0.030 0.000 1.855 220 A HA -0.166 4.154 4.320 0.000 0.000 0.215 220 A C 2.134 179.660 177.584 -0.098 0.000 1.191 220 A CA 1.891 53.903 52.037 -0.042 0.000 0.613 220 A CB -0.859 18.173 19.000 0.054 0.000 0.829 220 A HN 0.520 nan 8.150 nan 0.000 0.442 221 E N -0.347 119.820 120.200 -0.054 0.000 2.158 221 E HA -0.062 4.288 4.350 0.000 0.000 0.191 221 E C -0.103 176.460 176.600 -0.062 0.000 0.982 221 E CA 0.232 56.604 56.400 -0.047 0.000 0.823 221 E CB -0.035 29.653 29.700 -0.021 0.000 0.766 221 E HN 0.538 nan 8.360 nan 0.000 0.468 222 D N 1.225 121.576 120.400 -0.081 0.000 2.401 222 D HA -0.045 4.595 4.640 0.000 0.000 0.254 222 D C -0.422 175.824 176.300 -0.089 0.000 1.192 222 D CA 0.184 54.140 54.000 -0.073 0.000 0.885 222 D CB 0.338 41.096 40.800 -0.071 0.000 1.147 222 D HN -0.099 nan 8.370 nan 0.000 0.478 223 N N 2.984 121.660 118.700 -0.041 0.000 3.105 223 N HA 0.099 4.839 4.740 0.000 0.000 0.256 223 N C -1.400 174.117 175.510 0.011 0.000 1.174 223 N CA -0.240 52.798 53.050 -0.019 0.000 1.030 223 N CB 0.300 38.796 38.487 0.014 0.000 1.305 223 N HN 0.177 nan 8.380 nan 0.000 0.509 224 S N 0.707 116.399 115.700 -0.013 0.000 2.681 224 S HA 0.754 5.224 4.470 0.000 0.000 0.299 224 S C 0.411 175.022 174.600 0.019 0.000 1.113 224 S CA -0.506 57.697 58.200 0.005 0.000 1.013 224 S CB 1.246 64.433 63.200 -0.021 0.000 1.076 224 S HN 0.473 nan 8.310 nan 0.000 0.534 225 A N 1.639 124.457 122.820 -0.004 0.000 2.535 225 A HA 0.585 4.905 4.320 0.000 0.000 0.273 225 A C 0.204 177.776 177.584 -0.021 0.000 1.267 225 A CA -0.211 51.794 52.037 -0.053 0.000 0.940 225 A CB -0.055 18.763 19.000 -0.304 0.000 1.101 225 A HN 0.487 nan 8.150 nan 0.000 0.521 226 S N -0.966 114.725 115.700 -0.016 0.000 2.720 226 S HA 0.337 4.807 4.470 0.000 0.000 0.278 226 S C 0.833 175.414 174.600 -0.032 0.000 1.172 226 S CA -0.428 57.765 58.200 -0.012 0.000 1.019 226 S CB 1.437 64.619 63.200 -0.030 0.000 1.049 226 S HN 0.097 nan 8.310 nan 0.000 0.483 227 V N 4.894 124.774 119.914 -0.057 0.000 2.358 227 V HA -0.164 3.956 4.120 0.000 0.000 0.246 227 V C 2.296 178.371 176.094 -0.032 0.000 1.047 227 V CA 1.849 64.122 62.300 -0.045 0.000 1.035 227 V CB -0.561 31.225 31.823 -0.062 0.000 0.658 227 V HN 0.752 nan 8.190 nan 0.000 0.452 228 Q N 0.476 120.259 119.800 -0.028 0.000 2.045 228 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 228 Q C 2.366 178.372 176.000 0.011 0.000 0.991 228 Q CA 2.330 58.129 55.803 -0.006 0.000 0.851 228 Q CB -0.802 27.931 28.738 -0.009 0.000 0.911 228 Q HN 0.647 nan 8.270 nan 0.000 0.418 229 A N -0.097 122.719 122.820 -0.007 0.000 1.940 229 A HA -0.234 4.086 4.320 0.000 0.000 0.219 229 A C 2.233 179.834 177.584 0.028 0.000 1.176 229 A CA 2.071 54.110 52.037 0.004 0.000 0.631 229 A CB -0.989 17.998 19.000 -0.023 0.000 0.814 229 A HN 0.451 nan 8.150 nan 0.000 0.446 230 T N 0.071 114.620 114.554 -0.008 0.000 2.770 230 T HA -0.110 4.240 4.350 0.000 0.000 0.263 230 T C 1.959 176.606 174.700 -0.087 0.000 1.039 230 T CA 1.699 63.780 62.100 -0.031 0.000 1.142 230 T CB -0.337 68.513 68.868 -0.031 0.000 0.868 230 T HN 0.474 nan 8.240 nan 0.000 0.435 231 M N 0.124 119.650 119.600 -0.124 0.000 2.065 231 M HA -0.108 4.372 4.480 0.000 0.000 0.259 231 M C 2.226 178.393 176.300 -0.221 0.000 1.069 231 M CA 1.884 56.998 55.300 -0.310 0.000 1.110 231 M CB -0.711 31.766 32.600 -0.205 0.000 1.328 231 M HN 0.195 nan 8.290 nan 0.000 0.405 232 Y N 1.398 121.616 120.300 -0.136 0.000 2.193 232 Y HA -0.292 4.258 4.550 0.000 0.000 0.285 232 Y C 2.214 178.072 175.900 -0.070 0.000 1.166 232 Y CA 1.787 59.843 58.100 -0.073 0.000 1.181 232 Y CB -0.112 38.323 38.460 -0.042 0.000 0.976 232 Y HN 0.108 nan 8.280 nan 0.000 0.520 233 K N -0.571 119.839 120.400 0.016 0.000 2.057 233 K HA -0.207 4.113 4.320 0.000 0.000 0.206 233 K C 2.163 178.693 176.600 -0.117 0.000 1.050 233 K CA 1.822 58.095 56.287 -0.024 0.000 0.935 233 K CB -0.271 32.232 32.500 0.005 0.000 0.715 233 K HN 0.384 nan 8.250 nan 0.000 0.439 234 M N 0.594 120.095 119.600 -0.164 0.000 2.065 234 M HA -0.239 4.241 4.480 0.000 0.000 0.259 234 M C 2.369 178.620 176.300 -0.083 0.000 1.069 234 M CA 1.918 57.122 55.300 -0.160 0.000 1.110 234 M CB -0.385 31.973 32.600 -0.405 0.000 1.328 234 M HN 0.245 nan 8.290 nan 0.000 0.405 235 A N -0.074 122.681 122.820 -0.109 0.000 1.859 235 A HA -0.278 4.042 4.320 0.000 0.000 0.218 235 A C 1.939 179.423 177.584 -0.167 0.000 1.209 235 A CA 2.242 54.241 52.037 -0.063 0.000 0.639 235 A CB -1.111 17.791 19.000 -0.164 0.000 0.835 235 A HN 0.569 nan 8.150 nan 0.000 0.450 236 E N -0.840 119.181 120.200 -0.298 0.000 2.086 236 E HA -0.314 4.036 4.350 0.000 0.000 0.205 236 E C 2.353 178.871 176.600 -0.138 0.000 1.027 236 E CA 1.933 58.190 56.400 -0.239 0.000 0.830 236 E CB -0.220 29.342 29.700 -0.230 0.000 0.751 236 E HN 0.763 nan 8.360 nan 0.000 0.456 237 Q N -0.155 119.575 119.800 -0.115 0.000 2.124 237 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 237 Q C 2.262 178.197 176.000 -0.109 0.000 0.977 237 Q CA 1.185 56.933 55.803 -0.092 0.000 0.850 237 Q CB -0.084 28.607 28.738 -0.079 0.000 0.901 237 Q HN 0.333 nan 8.270 nan 0.000 0.429 238 I N 0.295 120.791 120.570 -0.123 0.000 2.202 238 I HA -0.285 3.885 4.170 0.000 0.000 0.242 238 I C 2.115 178.132 176.117 -0.167 0.000 1.091 238 I CA 1.040 62.235 61.300 -0.174 0.000 1.368 238 I CB -0.219 37.660 38.000 -0.201 0.000 1.058 238 I HN 0.170 nan 8.210 nan 0.000 0.410 239 L N 0.383 121.525 121.223 -0.135 0.000 2.042 239 L HA -0.249 4.091 4.340 0.000 0.000 0.210 239 L C 2.812 179.625 176.870 -0.094 0.000 1.076 239 L CA 1.421 56.191 54.840 -0.116 0.000 0.749 239 L CB -0.740 41.259 42.059 -0.101 0.000 0.893 239 L HN 0.292 nan 8.230 nan 0.000 0.432 240 A N 0.061 122.829 122.820 -0.087 0.000 1.902 240 A HA -0.181 4.139 4.320 0.000 0.000 0.217 240 A C 2.281 179.828 177.584 -0.062 0.000 1.181 240 A CA 1.340 53.339 52.037 -0.064 0.000 0.623 240 A CB -0.402 18.564 19.000 -0.056 0.000 0.818 240 A HN 0.357 nan 8.150 nan 0.000 0.443 241 R N -1.487 118.964 120.500 -0.082 0.000 2.299 241 R HA 0.046 4.386 4.340 0.000 0.000 0.197 241 R C 0.141 176.398 176.300 -0.071 0.000 0.971 241 R CA 0.666 56.721 56.100 -0.075 0.000 1.030 241 R CB 0.079 30.324 30.300 -0.091 0.000 0.932 241 R HN 0.508 nan 8.270 nan 0.000 0.477 242 Q N 0.140 119.888 119.800 -0.087 0.000 2.374 242 Q HA 0.067 4.407 4.340 0.000 0.000 0.250 242 Q C -0.161 175.805 176.000 -0.057 0.000 0.918 242 Q CA -0.213 55.549 55.803 -0.068 0.000 0.778 242 Q CB 1.808 30.469 28.738 -0.128 0.000 1.328 242 Q HN -0.148 nan 8.270 nan 0.000 0.445 243 Q N 2.895 122.688 119.800 -0.012 0.000 2.167 243 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 243 Q C 0.657 176.660 176.000 0.005 0.000 0.970 243 Q CA 1.239 57.039 55.803 -0.005 0.000 0.855 243 Q CB 0.150 28.896 28.738 0.013 0.000 0.911 243 Q HN 0.721 nan 8.270 nan 0.000 0.438 244 L N 0.301 121.555 121.223 0.052 0.000 2.633 244 L HA 0.032 4.373 4.340 0.000 0.000 0.235 244 L C -0.154 176.772 176.870 0.093 0.000 1.163 244 L CA 0.653 55.565 54.840 0.120 0.000 0.859 244 L CB -0.310 41.919 42.059 0.283 0.000 0.973 244 L HN 0.193 nan 8.230 nan 0.000 0.451 245 I N -0.907 119.614 120.570 -0.081 0.000 2.396 245 I HA 0.108 4.278 4.170 0.000 0.000 0.292 245 I C 1.458 177.521 176.117 -0.090 0.000 0.999 245 I CA -0.045 61.141 61.300 -0.190 0.000 1.310 245 I CB 1.091 38.908 38.000 -0.304 0.000 1.404 245 I HN 0.172 nan 8.210 nan 0.000 0.496 246 E N 2.533 122.694 120.200 -0.065 0.000 2.162 246 E HA 0.035 4.385 4.350 0.000 0.000 0.193 246 E C -0.022 176.556 176.600 -0.036 0.000 0.953 246 E CA 0.736 57.112 56.400 -0.040 0.000 0.849 246 E CB 0.551 30.236 29.700 -0.025 0.000 0.810 246 E HN 0.791 nan 8.360 nan 0.000 0.470 247 T N -1.551 112.982 114.554 -0.035 0.000 2.896 247 T HA 0.620 4.970 4.350 0.000 0.000 0.297 247 T C -0.545 174.149 174.700 -0.011 0.000 1.108 247 T CA -0.854 61.233 62.100 -0.021 0.000 1.004 247 T CB 2.340 71.203 68.868 -0.008 0.000 1.159 247 T HN -0.178 nan 8.240 nan 0.000 0.499 248 V N 0.987 120.903 119.914 0.003 0.000 2.709 248 V HA 0.690 4.810 4.120 0.000 0.000 0.308 248 V C -0.637 175.479 176.094 0.037 0.000 1.062 248 V CA -0.683 61.633 62.300 0.028 0.000 0.901 248 V CB 1.781 33.624 31.823 0.034 0.000 1.003 248 V HN 1.063 nan 8.190 nan 0.000 0.425 249 E N 2.783 122.978 120.200 -0.009 0.000 2.256 249 E HA 0.538 4.888 4.350 0.000 0.000 0.268 249 E C -2.212 174.348 176.600 -0.066 0.000 0.877 249 E CA -0.555 55.851 56.400 0.010 0.000 0.757 249 E CB 2.192 31.883 29.700 -0.015 0.000 1.183 249 E HN 0.636 nan 8.360 nan 0.000 0.418 250 Y N 1.343 121.657 120.300 0.022 0.000 2.361 250 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 250 Y C -0.198 175.707 175.900 0.009 0.000 0.965 250 Y CA -0.492 57.620 58.100 0.021 0.000 1.091 250 Y CB 2.435 40.907 38.460 0.020 0.000 1.182 250 Y HN 0.314 nan 8.280 nan 0.000 0.450 251 S N 5.317 121.108 115.700 0.152 0.000 2.530 251 S HA 0.669 5.139 4.470 0.000 0.000 0.322 251 S C -1.338 173.312 174.600 0.083 0.000 1.085 251 S CA -0.579 57.672 58.200 0.085 0.000 1.096 251 S CB 0.054 63.272 63.200 0.029 0.000 0.988 251 S HN 0.572 nan 8.310 nan 0.000 0.466 252 L N 7.100 128.359 121.223 0.061 0.000 2.343 252 L HA 0.522 4.862 4.340 0.000 0.000 0.278 252 L C -2.420 174.442 176.870 -0.013 0.000 0.996 252 L CA -2.049 52.806 54.840 0.026 0.000 0.831 252 L CB 2.148 44.223 42.059 0.026 0.000 1.232 252 L HN 0.440 nan 8.230 nan 0.000 0.413 253 P HA 0.129 nan 4.420 nan 0.000 0.292 253 P C -1.097 176.141 177.300 -0.104 0.000 1.326 253 P CA -0.477 62.585 63.100 -0.063 0.000 0.787 253 P CB 0.808 32.472 31.700 -0.059 0.000 0.903 254 N N 3.169 121.779 118.700 -0.149 0.000 2.439 254 N HA 0.102 4.842 4.740 0.000 0.000 0.243 254 N C -0.379 174.829 175.510 -0.502 0.000 1.088 254 N CA -0.693 52.213 53.050 -0.240 0.000 0.940 254 N CB 0.312 38.711 38.487 -0.147 0.000 1.180 254 N HN 0.093 nan 8.380 nan 0.000 0.505 255 K N 3.031 123.239 120.400 -0.321 0.000 2.383 255 K HA 0.063 4.383 4.320 0.000 0.000 0.286 255 K C -0.274 176.136 176.600 -0.316 0.000 1.051 255 K CA -0.244 55.846 56.287 -0.329 0.000 0.974 255 K CB 0.249 32.666 32.500 -0.139 0.000 0.968 255 K HN 0.612 nan 8.250 nan 0.000 0.475 256 H N 2.193 121.190 119.070 -0.122 0.000 2.481 256 H HA 0.209 4.765 4.556 0.000 0.000 0.339 256 H C -0.682 174.502 175.328 -0.239 0.000 1.131 256 H CA -0.230 55.773 56.048 -0.075 0.000 1.301 256 H CB 0.680 30.407 29.762 -0.058 0.000 1.476 256 H HN 0.423 nan 8.280 nan 0.000 0.529 257 Y N 1.357 121.681 120.300 0.040 0.000 2.338 257 Y HA 0.205 4.755 4.550 0.000 0.000 0.333 257 Y C -0.462 175.613 175.900 0.291 0.000 0.968 257 Y CA -0.716 57.389 58.100 0.007 0.000 1.123 257 Y CB 0.887 39.278 38.460 -0.115 0.000 1.165 257 Y HN 0.384 nan 8.280 nan 0.000 0.452 258 F N 1.527 121.661 119.950 0.305 0.000 2.399 258 F HA 0.361 4.888 4.527 0.000 0.000 0.328 258 F C 0.686 176.768 175.800 0.470 0.000 1.084 258 F CA -1.807 56.377 58.000 0.306 0.000 1.053 258 F CB 1.002 40.108 39.000 0.177 0.000 1.209 258 F HN 0.435 nan 8.300 nan 0.000 0.502 259 E N 1.901 122.449 120.200 0.580 0.000 2.354 259 E HA 0.332 4.682 4.350 0.000 0.000 0.269 259 E C -0.871 175.836 176.600 0.179 0.000 1.036 259 E CA -0.234 56.351 56.400 0.308 0.000 0.876 259 E CB 1.131 30.957 29.700 0.210 0.000 1.009 259 E HN 0.333 nan 8.360 nan 0.000 0.416 260 I N 2.438 123.040 120.570 0.054 0.000 2.354 260 I HA 0.085 4.255 4.170 0.000 0.000 0.286 260 I C -0.238 175.923 176.117 0.075 0.000 1.007 260 I CA -0.706 60.652 61.300 0.097 0.000 1.167 260 I CB 1.136 39.191 38.000 0.092 0.000 1.320 260 I HN 0.336 nan 8.210 nan 0.000 0.458 261 D N 7.167 127.645 120.400 0.130 0.000 2.346 261 D HA 0.158 4.798 4.640 0.000 0.000 0.260 261 D C 0.261 176.686 176.300 0.208 0.000 1.252 261 D CA 0.336 54.420 54.000 0.140 0.000 0.895 261 D CB 0.901 41.799 40.800 0.162 0.000 1.097 261 D HN 0.482 nan 8.370 nan 0.000 0.489 262 L N 3.039 124.268 121.223 0.010 0.000 2.910 262 L HA 0.054 4.394 4.340 0.000 0.000 0.252 262 L C 2.064 178.674 176.870 -0.434 0.000 1.195 262 L CA -0.125 54.547 54.840 -0.281 0.000 1.003 262 L CB 0.029 41.931 42.059 -0.262 0.000 1.328 262 L HN 0.365 nan 8.230 nan 0.000 0.540 263 S N 0.362 115.979 115.700 -0.139 0.000 2.382 263 S HA -0.206 4.264 4.470 0.000 0.000 0.228 263 S C 1.783 176.341 174.600 -0.069 0.000 1.027 263 S CA 0.808 58.962 58.200 -0.076 0.000 0.991 263 S CB -0.591 62.627 63.200 0.028 0.000 0.823 263 S HN 0.702 nan 8.310 nan 0.000 0.469 264 W N 2.083 123.415 121.300 0.054 0.000 2.480 264 W HA 0.020 4.680 4.660 0.000 0.000 0.257 264 W C 0.706 177.275 176.519 0.085 0.000 1.235 264 W CA 0.684 58.062 57.345 0.056 0.000 1.218 264 W CB -1.208 28.285 29.460 0.056 0.000 1.131 264 W HN 0.537 nan 8.180 nan 0.000 0.606 265 H N 1.431 120.082 119.070 -0.698 0.000 2.725 265 H HA 0.272 4.828 4.556 0.000 0.000 0.283 265 H C 0.485 175.610 175.328 -0.337 0.000 1.110 265 H CA -0.702 54.975 56.048 -0.618 0.000 1.289 265 H CB 0.063 29.091 29.762 -1.225 0.000 1.400 265 H HN -0.009 nan 8.280 nan 0.000 0.493 266 K N 3.651 123.803 120.400 -0.412 0.000 3.035 266 K HA -0.199 4.121 4.320 0.000 0.000 0.262 266 K C 0.799 177.304 176.600 -0.159 0.000 1.024 266 K CA 0.660 56.774 56.287 -0.287 0.000 0.748 266 K CB -1.622 30.666 32.500 -0.353 0.000 1.247 266 K HN 1.097 nan 8.250 nan 0.000 0.482 267 G N 0.413 109.139 108.800 -0.123 0.000 2.422 267 G HA2 -0.305 3.656 3.960 0.000 0.000 0.301 267 G HA3 -0.305 3.656 3.960 0.000 0.000 0.301 267 G C 0.085 174.934 174.900 -0.084 0.000 0.981 267 G CA 0.101 45.153 45.100 -0.079 0.000 0.994 267 G HN 0.241 nan 8.290 nan 0.000 0.514 268 L N 0.102 121.253 121.223 -0.120 0.000 2.499 268 L HA 0.232 4.572 4.340 0.000 0.000 0.273 268 L C 0.537 177.356 176.870 -0.086 0.000 1.195 268 L CA 0.309 55.087 54.840 -0.102 0.000 0.882 268 L CB 0.843 42.822 42.059 -0.134 0.000 1.133 268 L HN 0.308 nan 8.230 nan 0.000 0.483 269 Q N 4.013 123.777 119.800 -0.061 0.000 2.421 269 Q HA 0.187 4.527 4.340 0.000 0.000 0.242 269 Q C 0.149 176.116 176.000 -0.054 0.000 1.024 269 Q CA 0.101 55.877 55.803 -0.045 0.000 0.891 269 Q CB 0.577 29.297 28.738 -0.029 0.000 1.222 269 Q HN 0.506 nan 8.270 nan 0.000 0.483 270 N N 0.816 119.480 118.700 -0.061 0.000 2.184 270 N HA 0.013 4.753 4.740 0.000 0.000 0.234 270 N C -0.789 174.657 175.510 -0.106 0.000 1.282 270 N CA 0.114 53.108 53.050 -0.094 0.000 0.877 270 N CB 0.878 39.296 38.487 -0.115 0.000 1.184 270 N HN 0.476 nan 8.380 nan 0.000 0.510 271 T N -4.216 110.312 114.554 -0.044 0.000 2.927 271 T HA 0.766 5.116 4.350 0.000 0.000 0.286 271 T C 1.020 175.738 174.700 0.030 0.000 1.040 271 T CA -0.117 61.979 62.100 -0.007 0.000 1.010 271 T CB 1.449 70.333 68.868 0.027 0.000 1.177 271 T HN 0.191 nan 8.240 nan 0.000 0.546 272 G N 1.495 110.341 108.800 0.077 0.000 2.634 272 G HA2 -0.371 3.589 3.960 0.000 0.000 0.309 272 G HA3 -0.371 3.589 3.960 0.000 0.000 0.309 272 G C 0.751 175.706 174.900 0.091 0.000 1.265 272 G CA 0.868 46.026 45.100 0.096 0.000 0.998 272 G HN 1.005 nan 8.290 nan 0.000 0.551 273 K N 0.911 121.353 120.400 0.070 0.000 2.280 273 K HA 0.013 4.333 4.320 0.000 0.000 0.202 273 K C 2.158 178.787 176.600 0.048 0.000 1.047 273 K CA 1.930 58.255 56.287 0.063 0.000 0.942 273 K CB -0.351 32.175 32.500 0.043 0.000 0.739 273 K HN 0.517 nan 8.250 nan 0.000 0.457 274 N N -0.318 118.399 118.700 0.028 0.000 2.353 274 N HA 0.107 4.847 4.740 0.000 0.000 0.185 274 N C -0.513 174.982 175.510 -0.025 0.000 1.098 274 N CA 0.066 53.117 53.050 0.003 0.000 0.872 274 N CB 0.506 38.986 38.487 -0.011 0.000 0.970 274 N HN 0.069 nan 8.380 nan 0.000 0.467 275 A N 1.003 123.807 122.820 -0.027 0.000 2.548 275 A HA 0.025 4.345 4.320 0.000 0.000 0.247 275 A C 0.730 178.229 177.584 -0.141 0.000 1.067 275 A CA 0.430 52.365 52.037 -0.170 0.000 0.757 275 A CB 0.266 19.156 19.000 -0.183 0.000 0.996 275 A HN 0.307 nan 8.150 nan 0.000 0.504 276 E N 1.434 121.486 120.200 -0.245 0.000 2.475 276 E HA 0.117 4.467 4.350 0.000 0.000 0.205 276 E C -0.596 175.953 176.600 -0.085 0.000 0.822 276 E CA 0.158 56.516 56.400 -0.069 0.000 1.240 276 E CB 0.662 30.339 29.700 -0.038 0.000 1.222 276 E HN 0.496 nan 8.360 nan 0.000 0.581 277 V N 2.591 122.365 119.914 -0.233 0.000 2.394 277 V HA 0.362 4.482 4.120 0.000 0.000 0.282 277 V C -0.736 175.201 176.094 -0.262 0.000 1.031 277 V CA -0.210 62.025 62.300 -0.108 0.000 0.881 277 V CB 0.426 32.218 31.823 -0.052 0.000 0.982 277 V HN 0.044 nan 8.190 nan 0.000 0.451 278 F N 1.827 121.855 119.950 0.131 0.000 2.593 278 F HA 0.777 5.304 4.527 0.000 0.000 0.320 278 F C 0.329 176.236 175.800 0.179 0.000 1.060 278 F CA -0.921 57.188 58.000 0.183 0.000 0.940 278 F CB 1.949 41.096 39.000 0.244 0.000 1.268 278 F HN 0.468 nan 8.300 nan 0.000 0.475 279 A N 2.842 125.889 122.820 0.377 0.000 2.341 279 A HA 0.656 4.976 4.320 0.000 0.000 0.326 279 A C -2.736 174.862 177.584 0.024 0.000 1.402 279 A CA -1.741 50.409 52.037 0.187 0.000 0.957 279 A CB -0.299 18.788 19.000 0.144 0.000 1.151 279 A HN 0.347 nan 8.150 nan 0.000 0.533 280 P HA 0.057 nan 4.420 nan 0.000 0.264 280 P C -0.505 176.525 177.300 -0.450 0.000 1.193 280 P CA 0.420 63.162 63.100 -0.596 0.000 0.763 280 P CB 0.536 31.924 31.700 -0.519 0.000 0.810 281 Q N 1.794 121.261 119.800 -0.555 0.000 2.241 281 Q HA 0.240 4.580 4.340 0.000 0.000 0.254 281 Q C 0.741 176.564 176.000 -0.294 0.000 0.917 281 Q CA -0.253 55.302 55.803 -0.414 0.000 0.919 281 Q CB 1.492 29.896 28.738 -0.558 0.000 1.237 281 Q HN 0.367 nan 8.270 nan 0.000 0.434 282 S N 1.532 117.117 115.700 -0.192 0.000 2.414 282 S HA -0.064 4.406 4.470 0.000 0.000 0.227 282 S C 0.022 174.558 174.600 -0.107 0.000 1.022 282 S CA 1.135 59.252 58.200 -0.138 0.000 0.958 282 S CB 0.162 63.306 63.200 -0.095 0.000 0.797 282 S HN 0.781 nan 8.310 nan 0.000 0.493 283 D N -0.620 119.727 120.400 -0.087 0.000 2.622 283 D HA 0.448 5.088 4.640 0.000 0.000 0.255 283 D C -2.949 173.345 176.300 -0.011 0.000 1.246 283 D CA -1.440 52.535 54.000 -0.042 0.000 0.795 283 D CB 0.343 41.127 40.800 -0.027 0.000 1.369 283 D HN -0.064 nan 8.370 nan 0.000 0.425 284 P HA 0.344 nan 4.420 nan 0.000 0.302 284 P C -1.071 176.285 177.300 0.095 0.000 1.307 284 P CA -0.609 62.519 63.100 0.047 0.000 0.754 284 P CB 0.441 32.176 31.700 0.059 0.000 1.298 285 N N -2.403 116.341 118.700 0.073 0.000 2.331 285 N HA 0.283 5.023 4.740 0.000 0.000 0.280 285 N C -0.310 175.242 175.510 0.070 0.000 1.155 285 N CA -0.669 52.404 53.050 0.039 0.000 0.822 285 N CB 1.477 39.892 38.487 -0.121 0.000 1.619 285 N HN 0.471 nan 8.380 nan 0.000 0.476 286 G N 0.054 108.919 108.800 0.107 0.000 2.544 286 G HA2 0.411 4.371 3.960 0.000 0.000 0.242 286 G HA3 0.411 4.371 3.960 0.000 0.000 0.242 286 G C -0.793 174.091 174.900 -0.027 0.000 1.247 286 G CA -0.242 44.890 45.100 0.052 0.000 0.840 286 G HN 0.494 nan 8.290 nan 0.000 0.578 287 L N 1.542 122.753 121.223 -0.020 0.000 2.441 287 L HA 0.665 5.005 4.340 0.000 0.000 0.270 287 L C -1.061 175.799 176.870 -0.018 0.000 0.973 287 L CA -0.775 54.051 54.840 -0.023 0.000 0.842 287 L CB 1.648 43.698 42.059 -0.016 0.000 1.239 287 L HN 0.398 nan 8.230 nan 0.000 0.406 288 I N 4.937 125.499 120.570 -0.014 0.000 2.406 288 I HA 0.498 4.669 4.170 0.000 0.000 0.290 288 I C -0.369 175.762 176.117 0.023 0.000 0.999 288 I CA -0.164 61.134 61.300 -0.004 0.000 1.124 288 I CB 1.640 39.629 38.000 -0.018 0.000 1.289 288 I HN 0.559 nan 8.210 nan 0.000 0.441 289 K N 4.941 125.359 120.400 0.030 0.000 2.400 289 K HA 0.910 5.230 4.320 0.000 0.000 0.246 289 K C -1.410 175.228 176.600 0.064 0.000 0.995 289 K CA -0.743 55.575 56.287 0.052 0.000 0.840 289 K CB 2.435 34.955 32.500 0.035 0.000 1.293 289 K HN 0.743 nan 8.250 nan 0.000 0.445 290 C N -1.059 118.294 119.300 0.089 0.000 3.276 290 C HA 0.470 4.930 4.460 0.000 0.000 0.394 290 C C -1.343 173.710 174.990 0.104 0.000 1.065 290 C CA -0.692 58.383 59.018 0.095 0.000 1.159 290 C CB 0.786 28.595 27.740 0.114 0.000 1.527 290 C HN 0.767 nan 8.230 nan 0.000 0.571 291 T N 3.189 117.791 114.554 0.080 0.000 2.779 291 T HA 0.663 5.013 4.350 0.000 0.000 0.280 291 T C -0.405 174.338 174.700 0.070 0.000 0.987 291 T CA -0.453 61.686 62.100 0.065 0.000 0.966 291 T CB 1.547 70.438 68.868 0.038 0.000 0.933 291 T HN 0.904 nan 8.240 nan 0.000 0.442 292 V N 2.683 122.629 119.914 0.053 0.000 2.487 292 V HA 0.828 4.948 4.120 0.000 0.000 0.298 292 V C 0.562 176.656 176.094 -0.000 0.000 1.028 292 V CA -0.420 61.897 62.300 0.029 0.000 0.860 292 V CB 1.801 33.590 31.823 -0.058 0.000 0.991 292 V HN 1.072 nan 8.190 nan 0.000 0.427 293 G N 3.942 112.748 108.800 0.010 0.000 3.108 293 G HA2 0.669 4.629 3.960 0.000 0.000 0.268 293 G HA3 0.669 4.629 3.960 0.000 0.000 0.268 293 G C -0.897 174.002 174.900 -0.003 0.000 1.361 293 G CA -1.062 44.036 45.100 -0.003 0.000 1.047 293 G HN 0.582 nan 8.290 nan 0.000 0.540 294 R N 0.055 120.551 120.500 -0.006 0.000 2.441 294 R HA 0.453 4.793 4.340 0.000 0.000 0.284 294 R C 0.231 176.538 176.300 0.012 0.000 1.070 294 R CA -0.167 55.932 56.100 -0.002 0.000 1.047 294 R CB 1.127 31.422 30.300 -0.009 0.000 1.016 294 R HN 0.383 nan 8.270 nan 0.000 0.477 295 S N 1.402 117.113 115.700 0.019 0.000 2.560 295 S HA 0.470 4.940 4.470 0.000 0.000 0.284 295 S C 0.257 174.867 174.600 0.016 0.000 1.327 295 S CA 0.509 58.724 58.200 0.025 0.000 1.055 295 S CB 0.794 64.012 63.200 0.031 0.000 0.868 295 S HN 0.779 nan 8.310 nan 0.000 0.506 296 S N 0.000 115.710 115.700 0.016 0.000 2.498 296 S HA 0.000 4.470 4.470 0.000 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517