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 3kxf_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GYNVSRLNKR EFSLRLESAA PSQTSVYFcA SPGLAGEYEQ DATA SEQUENCE YFGPGTRLTV TEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PEPLKEQPAL NDSRYALSSR LRVSATFWQN DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.919 174.900 0.032 0.000 0.946 3 G CA 0.000 45.119 45.100 0.031 0.000 0.502 4 V N 0.331 120.273 119.914 0.046 0.000 2.487 4 V HA 0.857 4.977 4.120 0.000 0.000 0.298 4 V C 0.275 176.390 176.094 0.036 0.000 1.028 4 V CA 0.530 62.850 62.300 0.034 0.000 0.860 4 V CB 1.260 33.100 31.823 0.028 0.000 0.991 4 V HN 1.610 nan 8.190 nan 0.000 0.427 5 T N 3.343 117.913 114.554 0.028 0.000 2.927 5 T HA 0.666 5.016 4.350 0.000 0.000 0.281 5 T C -0.466 174.253 174.700 0.032 0.000 0.998 5 T CA -0.518 61.601 62.100 0.031 0.000 1.019 5 T CB 1.742 70.628 68.868 0.031 0.000 1.061 5 T HN 0.963 nan 8.240 nan 0.000 0.518 6 Q N 0.936 120.756 119.800 0.034 0.000 2.331 6 Q HA 0.422 4.762 4.340 0.000 0.000 0.249 6 Q C -1.442 174.578 176.000 0.034 0.000 0.913 6 Q CA -0.593 55.239 55.803 0.048 0.000 0.874 6 Q CB 1.747 30.506 28.738 0.034 0.000 1.384 6 Q HN 1.056 nan 8.270 nan 0.000 0.427 7 T N 1.116 115.703 114.554 0.055 0.000 2.856 7 T HA 0.768 5.118 4.350 0.000 0.000 0.283 7 T C -2.573 172.144 174.700 0.028 0.000 1.008 7 T CA -1.723 60.394 62.100 0.029 0.000 0.997 7 T CB 1.838 70.725 68.868 0.032 0.000 0.992 7 T HN 0.287 nan 8.240 nan 0.000 0.454 8 P HA 0.387 nan 4.420 nan 0.000 0.293 8 P C 0.319 177.562 177.300 -0.095 0.000 1.304 8 P CA -0.655 62.429 63.100 -0.026 0.000 0.767 8 P CB 1.442 33.132 31.700 -0.016 0.000 1.247 9 K N -1.404 118.912 120.400 -0.139 0.000 2.202 9 K HA 0.169 4.489 4.320 0.000 0.000 0.201 9 K C -0.038 176.128 176.600 -0.723 0.000 1.051 9 K CA 0.713 56.784 56.287 -0.359 0.000 0.977 9 K CB 0.119 32.469 32.500 -0.250 0.000 0.792 9 K HN 0.314 nan 8.250 nan 0.000 0.469 10 F N -0.065 119.653 119.950 -0.387 0.000 2.588 10 F HA 0.415 4.943 4.527 0.000 0.000 0.314 10 F C -0.649 175.031 175.800 -0.201 0.000 1.069 10 F CA -0.956 56.781 58.000 -0.439 0.000 0.931 10 F CB 2.284 40.890 39.000 -0.656 0.000 1.260 10 F HN -0.178 nan 8.300 nan 0.000 0.465 11 Q N 1.193 121.032 119.800 0.065 0.000 2.353 11 Q HA 0.713 5.053 4.340 0.000 0.000 0.275 11 Q C -2.223 173.893 176.000 0.194 0.000 1.029 11 Q CA -0.609 55.260 55.803 0.110 0.000 0.848 11 Q CB 2.487 31.253 28.738 0.048 0.000 1.390 11 Q HN 0.471 nan 8.270 nan 0.000 0.401 12 V N 3.987 123.990 119.914 0.147 0.000 2.555 12 V HA 0.721 4.841 4.120 0.000 0.000 0.302 12 V C -0.531 175.629 176.094 0.111 0.000 1.038 12 V CA -0.650 61.732 62.300 0.136 0.000 0.887 12 V CB 1.581 33.471 31.823 0.112 0.000 0.991 12 V HN 0.798 nan 8.190 nan 0.000 0.434 13 L N 2.888 124.180 121.223 0.116 0.000 2.465 13 L HA 0.573 4.913 4.340 0.000 0.000 0.257 13 L C -0.531 176.402 176.870 0.105 0.000 0.988 13 L CA -0.621 54.275 54.840 0.093 0.000 0.827 13 L CB 2.715 44.813 42.059 0.066 0.000 1.397 13 L HN 0.582 nan 8.230 nan 0.000 0.410 14 K N 0.571 121.023 120.400 0.086 0.000 2.110 14 K HA 0.431 4.752 4.320 0.000 0.000 0.263 14 K C -0.644 175.990 176.600 0.056 0.000 0.975 14 K CA -0.530 55.806 56.287 0.082 0.000 0.895 14 K CB 1.383 33.928 32.500 0.074 0.000 1.060 14 K HN 0.578 nan 8.250 nan 0.000 0.448 15 T N 1.765 116.352 114.554 0.054 0.000 2.905 15 T HA 0.113 4.464 4.350 0.000 0.000 0.299 15 T C 1.058 175.769 174.700 0.018 0.000 1.024 15 T CA 1.136 63.256 62.100 0.034 0.000 1.151 15 T CB 0.383 69.272 68.868 0.035 0.000 0.987 15 T HN 0.915 nan 8.240 nan 0.000 0.535 16 G N 2.403 111.204 108.800 0.002 0.000 2.232 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 16 G C 0.060 174.952 174.900 -0.014 0.000 0.996 16 G CA -0.181 44.914 45.100 -0.008 0.000 0.626 16 G HN 0.692 nan 8.290 nan 0.000 0.509 17 Q N 0.437 120.232 119.800 -0.008 0.000 2.199 17 Q HA 0.694 5.034 4.340 0.000 0.000 0.232 17 Q C 0.073 176.055 176.000 -0.030 0.000 0.969 17 Q CA -0.148 55.648 55.803 -0.011 0.000 0.925 17 Q CB 1.304 30.046 28.738 0.006 0.000 1.198 17 Q HN 0.288 nan 8.270 nan 0.000 0.494 18 S N 0.635 116.315 115.700 -0.034 0.000 2.745 18 S HA 0.766 5.237 4.470 0.000 0.000 0.292 18 S C -0.502 174.065 174.600 -0.055 0.000 1.133 18 S CA -0.695 57.472 58.200 -0.054 0.000 0.998 18 S CB 1.113 64.281 63.200 -0.053 0.000 1.087 18 S HN 0.622 nan 8.310 nan 0.000 0.551 19 M N 1.239 120.791 119.600 -0.080 0.000 2.635 19 M HA 0.194 4.674 4.480 0.000 0.000 0.283 19 M C -2.209 174.015 176.300 -0.127 0.000 1.014 19 M CA -0.223 55.026 55.300 -0.084 0.000 0.850 19 M CB 1.242 33.797 32.600 -0.077 0.000 1.798 19 M HN 0.634 nan 8.290 nan 0.000 0.552 20 T N 5.184 119.669 114.554 -0.115 0.000 2.815 20 T HA 0.544 4.894 4.350 0.000 0.000 0.289 20 T C -0.400 174.220 174.700 -0.134 0.000 1.000 20 T CA -0.578 61.432 62.100 -0.150 0.000 0.958 20 T CB 0.953 69.754 68.868 -0.111 0.000 0.944 20 T HN 0.553 nan 8.240 nan 0.000 0.442 21 L N 3.521 124.612 121.223 -0.219 0.000 2.360 21 L HA 0.338 4.678 4.340 0.000 0.000 0.276 21 L C 0.707 177.598 176.870 0.034 0.000 1.121 21 L CA -0.424 54.340 54.840 -0.125 0.000 0.845 21 L CB 0.297 42.187 42.059 -0.282 0.000 1.143 21 L HN 0.456 nan 8.230 nan 0.000 0.452 22 Q N 2.574 122.454 119.800 0.133 0.000 2.271 22 Q HA 0.384 4.724 4.340 0.000 0.000 0.258 22 Q C -1.051 175.105 176.000 0.260 0.000 0.936 22 Q CA -0.475 55.437 55.803 0.183 0.000 0.909 22 Q CB 2.709 31.505 28.738 0.097 0.000 1.253 22 Q HN 0.698 nan 8.270 nan 0.000 0.440 23 c N 1.931 120.706 118.600 0.292 0.000 2.456 23 c HA 0.914 5.485 4.570 0.000 0.000 0.325 23 c C -0.908 173.251 174.090 0.114 0.000 1.217 23 c CA -0.160 56.258 56.329 0.148 0.000 1.687 23 c CB 0.638 43.133 42.510 -0.025 0.000 2.270 23 c HN 0.885 nan 8.230 nan 0.000 0.499 24 A N 5.187 128.042 122.820 0.058 0.000 2.455 24 A HA 0.761 5.081 4.320 0.000 0.000 0.300 24 A C -1.259 176.337 177.584 0.020 0.000 1.040 24 A CA -0.296 51.769 52.037 0.047 0.000 0.697 24 A CB 1.547 20.573 19.000 0.044 0.000 1.265 24 A HN 0.900 nan 8.150 nan 0.000 0.407 25 Q N 1.943 121.748 119.800 0.008 0.000 2.337 25 Q HA 0.357 4.697 4.340 0.000 0.000 0.270 25 Q C -1.369 174.604 176.000 -0.045 0.000 1.043 25 Q CA -0.374 55.418 55.803 -0.019 0.000 0.794 25 Q CB 2.084 30.813 28.738 -0.016 0.000 1.281 25 Q HN 0.798 nan 8.270 nan 0.000 0.446 26 D N 3.725 124.086 120.400 -0.065 0.000 2.431 26 D HA 0.098 4.739 4.640 0.000 0.000 0.213 26 D C 0.650 176.881 176.300 -0.116 0.000 1.130 26 D CA 0.003 53.964 54.000 -0.066 0.000 0.834 26 D CB 0.153 40.933 40.800 -0.034 0.000 0.985 26 D HN 0.574 nan 8.370 nan 0.000 0.504 27 M N -0.327 119.132 119.600 -0.235 0.000 2.495 27 M HA 0.122 4.602 4.480 0.000 0.000 0.237 27 M C 0.174 176.271 176.300 -0.339 0.000 1.131 27 M CA -0.086 54.993 55.300 -0.368 0.000 1.032 27 M CB -0.154 32.008 32.600 -0.729 0.000 1.513 27 M HN -0.164 nan 8.290 nan 0.000 0.488 28 N N 0.250 118.829 118.700 -0.201 0.000 2.800 28 N HA -0.169 4.572 4.740 0.000 0.000 0.250 28 N C -0.861 174.641 175.510 -0.013 0.000 1.078 28 N CA 0.573 53.572 53.050 -0.084 0.000 0.804 28 N CB -1.222 37.240 38.487 -0.041 0.000 1.135 28 N HN 0.388 nan 8.380 nan 0.000 0.565 29 H N 0.715 119.758 119.070 -0.046 0.000 2.897 29 H HA 0.150 4.706 4.556 0.000 0.000 0.347 29 H C 1.632 176.913 175.328 -0.077 0.000 1.068 29 H CA 0.204 56.209 56.048 -0.071 0.000 1.426 29 H CB 0.625 30.328 29.762 -0.099 0.000 1.410 29 H HN 0.235 nan 8.280 nan 0.000 0.597 30 N N 1.089 119.820 118.700 0.052 0.000 2.142 30 N HA -0.092 4.648 4.740 0.000 0.000 0.186 30 N C 0.174 175.638 175.510 -0.076 0.000 1.023 30 N CA 0.739 53.775 53.050 -0.023 0.000 0.852 30 N CB 0.122 38.591 38.487 -0.031 0.000 0.998 30 N HN 0.255 nan 8.380 nan 0.000 0.424 31 S N 0.782 116.441 115.700 -0.069 0.000 2.554 31 S HA 0.502 4.972 4.470 0.000 0.000 0.278 31 S C 0.045 174.547 174.600 -0.163 0.000 1.242 31 S CA -0.363 57.754 58.200 -0.139 0.000 1.051 31 S CB 1.305 64.510 63.200 0.009 0.000 0.986 31 S HN 0.070 nan 8.310 nan 0.000 0.502 32 M N 3.306 122.657 119.600 -0.414 0.000 2.324 32 M HA 0.431 4.911 4.480 0.000 0.000 0.288 32 M C -1.892 174.226 176.300 -0.303 0.000 1.097 32 M CA -0.455 54.671 55.300 -0.289 0.000 0.928 32 M CB 1.879 34.241 32.600 -0.396 0.000 1.648 32 M HN 0.592 nan 8.290 nan 0.000 0.460 33 Y N 0.084 120.459 120.300 0.125 0.000 2.536 33 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 33 Y C -1.207 174.794 175.900 0.167 0.000 1.000 33 Y CA -0.558 57.694 58.100 0.253 0.000 1.051 33 Y CB 1.836 40.466 38.460 0.283 0.000 1.259 33 Y HN 0.639 nan 8.280 nan 0.000 0.468 34 W N 2.449 123.948 121.300 0.330 0.000 2.538 34 W HA 0.592 5.252 4.660 0.000 0.000 0.322 34 W C -1.601 174.923 176.519 0.008 0.000 1.028 34 W CA -0.590 56.880 57.345 0.209 0.000 1.228 34 W CB 1.243 30.724 29.460 0.034 0.000 1.356 34 W HN 0.354 nan 8.180 nan 0.000 0.452 35 Y N 2.344 122.969 120.300 0.543 0.000 2.485 35 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 35 Y C 0.321 176.452 175.900 0.385 0.000 0.998 35 Y CA -1.674 56.657 58.100 0.384 0.000 1.059 35 Y CB 1.692 40.344 38.460 0.320 0.000 1.234 35 Y HN 0.339 nan 8.280 nan 0.000 0.461 36 R N 1.333 122.043 120.500 0.350 0.000 2.540 36 R HA 0.596 4.937 4.340 0.000 0.000 0.287 36 R C -1.139 175.237 176.300 0.126 0.000 0.980 36 R CA -1.038 55.120 56.100 0.097 0.000 0.966 36 R CB 1.794 32.049 30.300 -0.076 0.000 1.106 36 R HN 0.732 nan 8.270 nan 0.000 0.480 37 Q N 1.803 121.632 119.800 0.049 0.000 2.331 37 Q HA 0.268 4.608 4.340 0.000 0.000 0.267 37 Q C -1.641 174.363 176.000 0.007 0.000 1.006 37 Q CA -0.670 55.179 55.803 0.077 0.000 0.818 37 Q CB 1.920 30.761 28.738 0.172 0.000 1.276 37 Q HN 0.730 nan 8.270 nan 0.000 0.450 38 D N 5.048 125.462 120.400 0.024 0.000 2.879 38 D HA 0.333 4.973 4.640 0.000 0.000 0.236 38 D C -2.615 173.704 176.300 0.032 0.000 1.171 38 D CA -1.333 52.682 54.000 0.024 0.000 0.868 38 D CB 1.684 42.503 40.800 0.031 0.000 1.598 38 D HN 0.317 nan 8.370 nan 0.000 0.497 39 P HA 0.010 nan 4.420 nan 0.000 0.257 39 P C 0.920 178.238 177.300 0.029 0.000 1.144 39 P CA 0.767 63.888 63.100 0.036 0.000 0.761 39 P CB 0.141 31.869 31.700 0.047 0.000 0.734 40 G N 3.411 112.223 108.800 0.019 0.000 2.283 40 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 40 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 40 G C 0.627 175.537 174.900 0.016 0.000 1.029 40 G CA 0.245 45.354 45.100 0.014 0.000 0.840 40 G HN 0.481 nan 8.290 nan 0.000 0.505 41 M N -0.940 118.671 119.600 0.018 0.000 2.249 41 M HA 0.313 4.793 4.480 0.000 0.000 0.318 41 M C 1.521 177.835 176.300 0.023 0.000 0.930 41 M CA 1.088 56.404 55.300 0.026 0.000 1.080 41 M CB -0.070 32.552 32.600 0.038 0.000 1.797 41 M HN 1.487 nan 8.290 nan 0.000 0.619 42 G N 2.006 110.809 108.800 0.006 0.000 2.645 42 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 42 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 42 G C -0.501 174.404 174.900 0.010 0.000 1.331 42 G CA -0.777 44.315 45.100 -0.013 0.000 0.890 42 G HN 0.311 nan 8.290 nan 0.000 0.572 43 L N 0.989 122.213 121.223 0.003 0.000 2.255 43 L HA 0.442 4.782 4.340 0.000 0.000 0.289 43 L C 1.014 178.049 176.870 0.274 0.000 1.046 43 L CA -0.447 54.453 54.840 0.101 0.000 0.816 43 L CB 0.994 43.003 42.059 -0.083 0.000 1.197 43 L HN 0.457 nan 8.230 nan 0.000 0.427 44 R N 2.532 123.195 120.500 0.271 0.000 2.312 44 R HA 0.393 4.733 4.340 0.000 0.000 0.311 44 R C -0.418 175.999 176.300 0.195 0.000 1.004 44 R CA -1.000 55.232 56.100 0.219 0.000 0.902 44 R CB 1.827 32.202 30.300 0.124 0.000 1.073 44 R HN 0.325 nan 8.270 nan 0.000 0.457 45 L N 3.649 124.885 121.223 0.021 0.000 2.467 45 L HA 0.052 4.393 4.340 0.000 0.000 0.270 45 L C 0.595 177.398 176.870 -0.111 0.000 1.205 45 L CA 0.768 55.429 54.840 -0.297 0.000 0.828 45 L CB 0.495 42.411 42.059 -0.239 0.000 1.101 45 L HN 0.681 nan 8.230 nan 0.000 0.479 46 I N 2.170 122.686 120.570 -0.090 0.000 3.534 46 I HA 0.152 4.322 4.170 0.000 0.000 0.251 46 I C -0.399 175.684 176.117 -0.058 0.000 1.136 46 I CA 0.046 61.305 61.300 -0.068 0.000 1.475 46 I CB -0.038 37.877 38.000 -0.142 0.000 1.526 46 I HN 0.430 nan 8.210 nan 0.000 0.454 47 Y N -0.175 120.191 120.300 0.110 0.000 2.625 47 Y HA 0.466 5.016 4.550 0.000 0.000 0.338 47 Y C -0.709 175.442 175.900 0.417 0.000 1.123 47 Y CA -1.010 57.211 58.100 0.202 0.000 1.046 47 Y CB 2.139 40.666 38.460 0.111 0.000 1.299 47 Y HN 0.138 nan 8.280 nan 0.000 0.464 48 Y N -1.451 119.087 120.300 0.395 0.000 2.715 48 Y HA 0.821 5.371 4.550 0.000 0.000 0.331 48 Y C -1.157 174.711 175.900 -0.052 0.000 1.197 48 Y CA -1.395 56.776 58.100 0.119 0.000 1.079 48 Y CB 1.853 40.109 38.460 -0.341 0.000 1.298 48 Y HN 0.392 nan 8.280 nan 0.000 0.477 49 S N 0.212 115.623 115.700 -0.482 0.000 2.736 49 S HA 0.626 5.096 4.470 0.000 0.000 0.285 49 S C 0.250 174.647 174.600 -0.338 0.000 1.163 49 S CA -0.046 57.813 58.200 -0.568 0.000 1.025 49 S CB 1.145 63.758 63.200 -0.978 0.000 1.030 49 S HN 1.280 nan 8.310 nan 0.000 0.486 50 A N 3.820 126.531 122.820 -0.180 0.000 1.902 50 A HA 0.302 4.622 4.320 0.000 0.000 0.217 50 A C 1.159 178.677 177.584 -0.110 0.000 1.181 50 A CA 1.520 53.520 52.037 -0.062 0.000 0.623 50 A CB -0.598 18.404 19.000 0.004 0.000 0.818 50 A HN 1.630 nan 8.150 nan 0.000 0.443 51 S N -2.266 113.350 115.700 -0.140 0.000 2.672 51 S HA 0.421 4.891 4.470 0.000 0.000 0.271 51 S C -0.708 173.815 174.600 -0.128 0.000 1.171 51 S CA -0.459 57.671 58.200 -0.116 0.000 0.817 51 S CB 0.591 63.750 63.200 -0.068 0.000 1.150 51 S HN 0.356 nan 8.310 nan 0.000 0.478 52 E N 0.127 120.273 120.200 -0.090 0.000 2.652 52 E HA 0.339 4.690 4.350 0.000 0.000 0.255 52 E C 1.175 177.741 176.600 -0.057 0.000 0.952 52 E CA 1.265 57.624 56.400 -0.068 0.000 0.947 52 E CB -0.461 29.213 29.700 -0.042 0.000 0.912 52 E HN 1.581 nan 8.360 nan 0.000 0.489 53 G N 3.700 112.472 108.800 -0.046 0.000 2.273 53 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 53 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 53 G C -0.177 174.698 174.900 -0.041 0.000 1.047 53 G CA 0.520 45.602 45.100 -0.030 0.000 0.869 53 G HN 0.573 nan 8.290 nan 0.000 0.502 54 T N -0.117 114.395 114.554 -0.070 0.000 2.916 54 T HA 0.767 5.117 4.350 0.000 0.000 0.298 54 T C -0.062 174.568 174.700 -0.117 0.000 1.031 54 T CA 0.079 62.128 62.100 -0.086 0.000 0.993 54 T CB 2.435 71.243 68.868 -0.099 0.000 1.045 54 T HN 1.128 nan 8.240 nan 0.000 0.454 55 T N -0.475 114.023 114.554 -0.094 0.000 2.883 55 T HA 0.782 5.132 4.350 0.000 0.000 0.301 55 T C -1.989 172.629 174.700 -0.136 0.000 1.158 55 T CA -0.845 61.211 62.100 -0.074 0.000 1.007 55 T CB 2.441 71.343 68.868 0.056 0.000 1.186 55 T HN 0.482 nan 8.240 nan 0.000 0.499 56 D N 1.133 121.399 120.400 -0.223 0.000 2.927 56 D HA 0.249 4.889 4.640 0.000 0.000 0.219 56 D C -0.397 175.820 176.300 -0.138 0.000 1.248 56 D CA -0.718 53.134 54.000 -0.247 0.000 0.861 56 D CB 2.358 42.826 40.800 -0.552 0.000 1.677 56 D HN 0.451 nan 8.370 nan 0.000 0.511 57 K N 0.544 120.851 120.400 -0.155 0.000 2.402 57 K HA 0.221 4.541 4.320 0.000 0.000 0.265 57 K C 0.692 177.143 176.600 -0.249 0.000 0.978 57 K CA 0.026 56.008 56.287 -0.508 0.000 0.913 57 K CB 0.589 32.941 32.500 -0.246 0.000 0.954 57 K HN 0.598 nan 8.250 nan 0.000 0.511 58 G N 0.161 108.773 108.800 -0.313 0.000 3.069 58 G HA2 0.034 3.994 3.960 0.000 0.000 0.205 58 G HA3 0.034 3.994 3.960 0.000 0.000 0.205 58 G C 0.549 175.415 174.900 -0.056 0.000 1.771 58 G CA 0.048 45.104 45.100 -0.073 0.000 0.739 58 G HN 0.642 nan 8.290 nan 0.000 0.784 59 E N -1.213 118.959 120.200 -0.047 0.000 2.391 59 E HA 0.152 4.502 4.350 0.000 0.000 0.206 59 E C 0.415 177.018 176.600 0.006 0.000 0.851 59 E CA 0.249 56.645 56.400 -0.007 0.000 1.059 59 E CB 1.061 30.771 29.700 0.017 0.000 1.065 59 E HN 0.266 nan 8.360 nan 0.000 0.512 60 V N -0.410 119.508 119.914 0.006 0.000 2.361 60 V HA 0.413 4.533 4.120 0.000 0.000 0.252 60 V C -2.556 173.619 176.094 0.134 0.000 0.986 60 V CA -1.317 61.033 62.300 0.083 0.000 1.033 60 V CB 0.801 32.707 31.823 0.138 0.000 1.282 60 V HN -0.002 nan 8.190 nan 0.000 0.514 61 P HA 0.137 nan 4.420 nan 0.000 0.249 61 P C 0.239 177.715 177.300 0.293 0.000 1.229 61 P CA 0.283 63.433 63.100 0.083 0.000 0.788 61 P CB 0.078 31.631 31.700 -0.245 0.000 1.072 62 N N 0.962 119.787 118.700 0.209 0.000 2.475 62 N HA 0.243 4.983 4.740 0.000 0.000 0.267 62 N C 1.640 177.166 175.510 0.027 0.000 1.169 62 N CA 1.304 54.425 53.050 0.118 0.000 0.947 62 N CB 0.012 38.543 38.487 0.073 0.000 1.061 62 N HN 0.132 nan 8.380 nan 0.000 0.466 63 G N 1.303 110.068 108.800 -0.059 0.000 2.234 63 G HA2 -0.295 3.666 3.960 0.000 0.000 0.260 63 G HA3 -0.295 3.666 3.960 0.000 0.000 0.260 63 G C -0.458 174.224 174.900 -0.363 0.000 0.987 63 G CA 0.205 45.156 45.100 -0.247 0.000 0.625 63 G HN 0.580 nan 8.290 nan 0.000 0.532 64 Y N 0.672 120.990 120.300 0.030 0.000 2.360 64 Y HA 0.632 5.182 4.550 0.000 0.000 0.337 64 Y C 0.572 176.413 175.900 -0.098 0.000 1.039 64 Y CA -0.817 57.264 58.100 -0.032 0.000 1.109 64 Y CB 1.534 40.026 38.460 0.053 0.000 1.201 64 Y HN 0.181 nan 8.280 nan 0.000 0.458 65 N N 1.004 119.619 118.700 -0.141 0.000 2.240 65 N HA 0.741 5.481 4.740 0.000 0.000 0.302 65 N C -1.705 173.497 175.510 -0.514 0.000 1.106 65 N CA -0.851 51.977 53.050 -0.370 0.000 0.778 65 N CB 2.411 40.761 38.487 -0.228 0.000 1.431 65 N HN 0.373 nan 8.380 nan 0.000 0.479 66 V N -1.480 118.055 119.914 -0.633 0.000 3.040 66 V HA 0.792 4.912 4.120 0.000 0.000 0.312 66 V C -0.591 175.368 176.094 -0.226 0.000 1.115 66 V CA -0.669 61.329 62.300 -0.504 0.000 0.998 66 V CB 1.789 33.246 31.823 -0.609 0.000 1.042 66 V HN 0.574 nan 8.190 nan 0.000 0.433 67 S N 1.376 117.020 115.700 -0.094 0.000 2.652 67 S HA 0.460 4.930 4.470 0.000 0.000 0.252 67 S C -0.377 174.370 174.600 0.245 0.000 1.219 67 S CA -0.657 57.570 58.200 0.045 0.000 1.151 67 S CB 0.440 63.632 63.200 -0.012 0.000 1.080 67 S HN 0.973 nan 8.310 nan 0.000 0.481 68 R N 5.267 125.960 120.500 0.322 0.000 2.459 68 R HA 0.304 4.644 4.340 0.000 0.000 0.301 68 R C 0.992 177.354 176.300 0.104 0.000 1.286 68 R CA -0.057 56.188 56.100 0.242 0.000 1.046 68 R CB -0.915 29.369 30.300 -0.027 0.000 1.071 68 R HN 0.742 nan 8.270 nan 0.000 0.512 69 L N 2.251 123.546 121.223 0.121 0.000 1.932 69 L HA -0.127 4.213 4.340 0.000 0.000 0.217 69 L C 0.687 177.578 176.870 0.034 0.000 1.077 69 L CA 1.755 56.635 54.840 0.065 0.000 0.765 69 L CB -0.611 41.490 42.059 0.071 0.000 0.888 69 L HN 0.666 nan 8.230 nan 0.000 0.433 70 N N -2.071 116.647 118.700 0.030 0.000 3.294 70 N HA 0.194 4.934 4.740 0.000 0.000 0.355 70 N C 0.140 175.644 175.510 -0.009 0.000 1.497 70 N CA -0.876 52.178 53.050 0.007 0.000 0.707 70 N CB 0.652 39.144 38.487 0.009 0.000 1.732 70 N HN -0.156 nan 8.380 nan 0.000 0.640 71 K N -0.530 119.859 120.400 -0.018 0.000 2.365 71 K HA 0.104 4.424 4.320 0.000 0.000 0.199 71 K C 1.470 178.054 176.600 -0.026 0.000 1.045 71 K CA 0.874 57.142 56.287 -0.032 0.000 0.962 71 K CB 0.085 32.568 32.500 -0.027 0.000 0.759 71 K HN 0.368 nan 8.250 nan 0.000 0.469 72 R N 0.053 120.549 120.500 -0.007 0.000 2.112 72 R HA 0.065 4.406 4.340 0.000 0.000 0.216 72 R C -0.003 176.316 176.300 0.031 0.000 1.080 72 R CA 0.671 56.773 56.100 0.003 0.000 0.996 72 R CB 0.411 30.715 30.300 0.007 0.000 0.902 72 R HN 0.099 nan 8.270 nan 0.000 0.449 73 E N 0.186 120.421 120.200 0.058 0.000 2.176 73 E HA 0.213 4.563 4.350 0.000 0.000 0.267 73 E C -1.534 175.202 176.600 0.227 0.000 0.893 73 E CA -0.526 55.947 56.400 0.120 0.000 0.761 73 E CB 1.676 31.436 29.700 0.100 0.000 1.133 73 E HN -0.125 nan 8.360 nan 0.000 0.409 74 F N 1.199 121.195 119.950 0.077 0.000 2.483 74 F HA 0.540 5.067 4.527 0.000 0.000 0.329 74 F C -0.397 175.572 175.800 0.280 0.000 1.064 74 F CA -1.384 56.708 58.000 0.155 0.000 0.986 74 F CB 1.883 40.965 39.000 0.138 0.000 1.218 74 F HN 0.228 nan 8.300 nan 0.000 0.484 75 S N 4.001 119.777 115.700 0.128 0.000 2.677 75 S HA 0.492 4.962 4.470 0.000 0.000 0.283 75 S C -1.603 172.730 174.600 -0.445 0.000 1.159 75 S CA -0.482 57.691 58.200 -0.045 0.000 1.001 75 S CB 1.730 64.912 63.200 -0.030 0.000 1.032 75 S HN 0.519 nan 8.310 nan 0.000 0.487 76 L N 3.979 124.784 121.223 -0.696 0.000 2.262 76 L HA 0.613 4.954 4.340 0.000 0.000 0.288 76 L C -0.216 176.292 176.870 -0.603 0.000 1.035 76 L CA -0.156 54.058 54.840 -1.043 0.000 0.820 76 L CB 0.636 41.467 42.059 -2.047 0.000 1.204 76 L HN 0.657 nan 8.230 nan 0.000 0.424 77 R N 4.193 124.443 120.500 -0.417 0.000 2.387 77 R HA 0.656 4.996 4.340 0.000 0.000 0.314 77 R C -1.531 174.639 176.300 -0.217 0.000 0.958 77 R CA -0.658 55.277 56.100 -0.275 0.000 0.846 77 R CB 0.981 31.149 30.300 -0.219 0.000 1.147 77 R HN 0.580 nan 8.270 nan 0.000 0.447 78 L N 5.515 126.614 121.223 -0.206 0.000 2.283 78 L HA 0.216 4.556 4.340 0.000 0.000 0.281 78 L C 1.316 178.094 176.870 -0.153 0.000 1.033 78 L CA -0.062 54.655 54.840 -0.205 0.000 0.848 78 L CB 1.482 43.411 42.059 -0.218 0.000 1.226 78 L HN 0.711 nan 8.230 nan 0.000 0.429 79 E N 0.428 120.545 120.200 -0.138 0.000 2.107 79 E HA -0.062 4.288 4.350 0.000 0.000 0.191 79 E C 0.431 176.981 176.600 -0.083 0.000 0.982 79 E CA 0.488 56.829 56.400 -0.099 0.000 0.809 79 E CB 0.203 29.852 29.700 -0.085 0.000 0.756 79 E HN 0.335 nan 8.360 nan 0.000 0.459 80 S N 0.287 115.929 115.700 -0.095 0.000 2.774 80 S HA 0.592 5.062 4.470 0.000 0.000 0.297 80 S C -0.539 174.010 174.600 -0.085 0.000 1.143 80 S CA -0.242 57.914 58.200 -0.073 0.000 1.090 80 S CB 0.830 63.995 63.200 -0.058 0.000 1.019 80 S HN 0.467 nan 8.310 nan 0.000 0.482 81 A N 3.686 126.469 122.820 -0.061 0.000 2.483 81 A HA 0.707 5.027 4.320 0.000 0.000 0.238 81 A C 0.510 178.078 177.584 -0.026 0.000 1.070 81 A CA 0.225 52.234 52.037 -0.046 0.000 0.770 81 A CB 0.033 19.027 19.000 -0.009 0.000 1.008 81 A HN 1.575 nan 8.150 nan 0.000 0.497 82 A N 2.665 125.476 122.820 -0.014 0.000 2.520 82 A HA 0.715 5.036 4.320 0.000 0.000 0.298 82 A C -2.314 175.297 177.584 0.046 0.000 1.051 82 A CA -1.290 50.751 52.037 0.008 0.000 0.690 82 A CB 1.026 20.016 19.000 -0.017 0.000 1.281 82 A HN 0.430 nan 8.150 nan 0.000 0.402 83 P HA -0.159 nan 4.420 nan 0.000 0.218 83 P C 1.368 178.727 177.300 0.099 0.000 1.148 83 P CA 2.106 65.261 63.100 0.093 0.000 0.822 83 P CB 0.112 31.865 31.700 0.089 0.000 0.784 84 S N -1.433 114.315 115.700 0.081 0.000 2.595 84 S HA -0.087 4.383 4.470 0.000 0.000 0.235 84 S C 1.395 176.070 174.600 0.124 0.000 0.974 84 S CA 0.584 58.838 58.200 0.090 0.000 0.942 84 S CB -0.906 62.336 63.200 0.071 0.000 0.766 84 S HN 0.314 nan 8.310 nan 0.000 0.536 85 Q N 0.781 120.663 119.800 0.137 0.000 2.198 85 Q HA 0.180 4.520 4.340 0.000 0.000 0.209 85 Q C -0.503 175.663 176.000 0.275 0.000 0.848 85 Q CA -0.107 55.840 55.803 0.240 0.000 0.974 85 Q CB 0.567 29.396 28.738 0.152 0.000 1.115 85 Q HN 0.337 nan 8.270 nan 0.000 0.494 86 T N 1.020 115.682 114.554 0.181 0.000 2.769 86 T HA 0.268 4.618 4.350 0.000 0.000 0.293 86 T C -0.249 174.501 174.700 0.083 0.000 0.931 86 T CA 0.386 62.580 62.100 0.157 0.000 1.139 86 T CB 0.584 69.539 68.868 0.144 0.000 0.881 86 T HN 0.071 nan 8.240 nan 0.000 0.532 87 S N 2.403 118.103 115.700 0.000 0.000 2.656 87 S HA 0.429 4.899 4.470 0.000 0.000 0.265 87 S C -1.519 172.873 174.600 -0.347 0.000 1.110 87 S CA -0.792 57.279 58.200 -0.215 0.000 0.821 87 S CB 0.721 63.673 63.200 -0.414 0.000 1.099 87 S HN 0.379 nan 8.310 nan 0.000 0.471 88 V N 2.844 122.550 119.914 -0.347 0.000 2.427 88 V HA 0.510 4.630 4.120 0.000 0.000 0.286 88 V C -1.311 174.526 176.094 -0.428 0.000 1.034 88 V CA -0.298 61.805 62.300 -0.328 0.000 0.893 88 V CB 0.797 32.511 31.823 -0.181 0.000 0.982 88 V HN 0.764 nan 8.190 nan 0.000 0.452 89 Y N 4.169 124.397 120.300 -0.120 0.000 2.334 89 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 89 Y C -0.272 175.631 175.900 0.005 0.000 0.960 89 Y CA -0.507 57.641 58.100 0.080 0.000 1.164 89 Y CB 1.229 39.771 38.460 0.136 0.000 1.155 89 Y HN 0.490 nan 8.280 nan 0.000 0.478 90 F N 2.050 122.250 119.950 0.417 0.000 2.422 90 F HA 0.507 5.034 4.527 0.000 0.000 0.333 90 F C 0.118 176.089 175.800 0.285 0.000 1.095 90 F CA -0.815 57.373 58.000 0.313 0.000 1.038 90 F CB 1.110 40.246 39.000 0.227 0.000 1.156 90 F HN 0.410 nan 8.300 nan 0.000 0.483 91 c N 3.251 121.936 118.600 0.143 0.000 2.355 91 c HA 0.918 5.489 4.570 0.000 0.000 0.332 91 c C -0.270 173.819 174.090 -0.001 0.000 1.255 91 c CA -0.301 55.840 56.329 -0.313 0.000 1.792 91 c CB -0.611 41.413 42.510 -0.810 0.000 2.300 91 c HN 0.898 nan 8.230 nan 0.000 0.515 92 A N 3.764 126.591 122.820 0.013 0.000 2.386 92 A HA 0.802 5.122 4.320 0.000 0.000 0.311 92 A C -0.379 177.177 177.584 -0.047 0.000 1.068 92 A CA -0.263 51.657 52.037 -0.195 0.000 0.743 92 A CB 1.535 20.412 19.000 -0.205 0.000 1.258 92 A HN 1.097 nan 8.150 nan 0.000 0.429 93 S N 3.083 118.671 115.700 -0.187 0.000 2.386 93 S HA 0.482 4.952 4.470 0.000 0.000 0.152 93 S C -3.011 171.367 174.600 -0.370 0.000 1.511 93 S CA -0.990 57.171 58.200 -0.066 0.000 1.246 93 S CB 0.606 63.858 63.200 0.087 0.000 1.338 93 S HN 0.560 nan 8.310 nan 0.000 0.409 94 P HA 0.439 nan 4.420 nan 0.000 0.275 94 P C 0.360 176.897 177.300 -1.272 0.000 1.228 94 P CA 0.119 62.617 63.100 -1.004 0.000 0.786 94 P CB 1.284 32.643 31.700 -0.569 0.000 0.927 95 G N 0.969 108.730 108.800 -1.730 0.000 3.252 95 G HA2 0.475 4.435 3.960 0.000 0.000 0.181 95 G HA3 0.475 4.435 3.960 0.000 0.000 0.181 95 G C 0.119 174.802 174.900 -0.361 0.000 1.187 95 G CA -0.662 43.889 45.100 -0.916 0.000 0.886 95 G HN 0.403 nan 8.290 nan 0.000 0.615 96 L N 0.133 121.301 121.223 -0.091 0.000 2.817 96 L HA 0.379 4.719 4.340 0.000 0.000 0.248 96 L C 1.438 178.322 176.870 0.023 0.000 1.133 96 L CA 0.310 55.142 54.840 -0.014 0.000 0.935 96 L CB 0.979 43.019 42.059 -0.031 0.000 1.266 96 L HN 0.455 nan 8.230 nan 0.000 0.535 97 A N 0.080 122.925 122.820 0.042 0.000 3.232 97 A HA 0.515 4.836 4.320 0.000 0.000 0.312 97 A C 1.393 178.719 177.584 -0.430 0.000 1.185 97 A CA 0.104 51.980 52.037 -0.269 0.000 1.011 97 A CB -0.277 18.457 19.000 -0.443 0.000 1.096 97 A HN 0.271 nan 8.150 nan 0.000 0.543 98 G N 0.197 108.864 108.800 -0.222 0.000 2.443 98 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 98 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 98 G C 0.988 175.655 174.900 -0.388 0.000 1.131 98 G CA 0.987 45.844 45.100 -0.405 0.000 0.775 98 G HN 0.631 nan 8.290 nan 0.000 0.547 99 E N -0.359 119.670 120.200 -0.286 0.000 2.267 99 E HA -0.126 4.224 4.350 0.000 0.000 0.197 99 E C 1.149 177.747 176.600 -0.004 0.000 0.998 99 E CA 1.211 57.554 56.400 -0.095 0.000 0.830 99 E CB -0.294 29.449 29.700 0.071 0.000 0.751 99 E HN 0.898 nan 8.360 nan 0.000 0.491 100 Y N -2.135 118.106 120.300 -0.097 0.000 2.830 100 Y HA 0.510 5.060 4.550 0.000 0.000 0.255 100 Y C -0.679 175.158 175.900 -0.105 0.000 1.130 100 Y CA -0.789 57.263 58.100 -0.082 0.000 1.217 100 Y CB -0.134 38.302 38.460 -0.041 0.000 1.296 100 Y HN -0.252 nan 8.280 nan 0.000 0.571 101 E N 1.431 121.442 120.200 -0.315 0.000 2.275 101 E HA 0.267 4.617 4.350 0.000 0.000 0.270 101 E C -1.535 174.740 176.600 -0.541 0.000 0.882 101 E CA -1.186 55.033 56.400 -0.302 0.000 0.758 101 E CB 2.328 31.905 29.700 -0.204 0.000 1.195 101 E HN 0.115 nan 8.360 nan 0.000 0.419 102 Q N 2.060 121.704 119.800 -0.260 0.000 2.295 102 Q HA 0.124 4.464 4.340 0.000 0.000 0.259 102 Q C -0.952 175.006 176.000 -0.071 0.000 0.976 102 Q CA 0.466 56.156 55.803 -0.189 0.000 0.923 102 Q CB 0.399 29.117 28.738 -0.034 0.000 1.185 102 Q HN 0.688 nan 8.270 nan 0.000 0.410 103 Y N 3.218 123.503 120.300 -0.025 0.000 2.458 103 Y HA 0.283 4.833 4.550 0.000 0.000 0.256 103 Y C -0.477 175.140 175.900 -0.472 0.000 1.159 103 Y CA -0.645 57.327 58.100 -0.215 0.000 1.261 103 Y CB 0.687 38.960 38.460 -0.313 0.000 1.119 103 Y HN 0.439 nan 8.280 nan 0.000 0.524 104 F N -0.122 119.890 119.950 0.103 0.000 2.540 104 F HA 0.559 5.086 4.527 0.001 0.000 0.317 104 F C 0.764 176.628 175.800 0.107 0.000 1.104 104 F CA -1.363 56.688 58.000 0.086 0.000 0.913 104 F CB 1.274 40.282 39.000 0.013 0.000 1.170 104 F HN -0.151 nan 8.300 nan 0.000 0.450 105 G N 2.190 111.167 108.800 0.295 0.000 2.636 105 G HA2 0.281 4.241 3.960 0.000 0.000 0.246 105 G HA3 0.281 4.241 3.960 0.000 0.000 0.246 105 G C -1.991 173.060 174.900 0.252 0.000 1.216 105 G CA -1.074 44.140 45.100 0.190 0.000 0.854 105 G HN 0.460 nan 8.290 nan 0.000 0.572 106 P HA 0.080 nan 4.420 nan 0.000 0.223 106 P C 0.966 178.224 177.300 -0.070 0.000 1.144 106 P CA 1.598 64.742 63.100 0.073 0.000 0.783 106 P CB -0.017 31.676 31.700 -0.010 0.000 0.771 107 G N -0.492 108.138 108.800 -0.283 0.000 2.777 107 G HA2 0.012 3.973 3.960 0.000 0.000 0.686 107 G HA3 0.012 3.973 3.960 0.000 0.000 0.686 107 G C -0.332 174.233 174.900 -0.560 0.000 1.177 107 G CA -0.441 44.132 45.100 -0.878 0.000 0.775 107 G HN 0.319 nan 8.290 nan 0.000 0.613 108 T N 0.050 114.344 114.554 -0.432 0.000 2.791 108 T HA 0.692 5.042 4.350 0.000 0.000 0.288 108 T C 0.293 174.779 174.700 -0.358 0.000 0.999 108 T CA -0.864 61.021 62.100 -0.358 0.000 0.952 108 T CB 1.544 70.335 68.868 -0.129 0.000 0.938 108 T HN 0.708 nan 8.240 nan 0.000 0.444 109 R N 2.418 122.538 120.500 -0.633 0.000 2.347 109 R HA 0.436 4.776 4.340 0.000 0.000 0.304 109 R C -0.875 175.223 176.300 -0.338 0.000 1.072 109 R CA -0.597 55.171 56.100 -0.554 0.000 0.980 109 R CB 0.878 30.650 30.300 -0.879 0.000 0.986 109 R HN 0.660 nan 8.270 nan 0.000 0.448 110 L N 2.152 123.367 121.223 -0.015 0.000 2.409 110 L HA 0.368 4.709 4.340 0.000 0.000 0.272 110 L C -0.940 176.098 176.870 0.279 0.000 0.980 110 L CA -0.058 54.896 54.840 0.191 0.000 0.826 110 L CB 2.473 44.697 42.059 0.274 0.000 1.268 110 L HN 0.436 nan 8.230 nan 0.000 0.407 111 T N 4.221 118.966 114.554 0.318 0.000 2.792 111 T HA 0.595 4.945 4.350 0.000 0.000 0.280 111 T C -0.893 173.903 174.700 0.159 0.000 0.990 111 T CA -0.365 61.839 62.100 0.173 0.000 0.960 111 T CB 1.596 70.434 68.868 -0.050 0.000 0.939 111 T HN 0.316 nan 8.240 nan 0.000 0.439 112 V N 3.641 123.652 119.914 0.162 0.000 2.334 112 V HA 0.497 4.617 4.120 0.000 0.000 0.281 112 V C 0.577 176.780 176.094 0.182 0.000 1.016 112 V CA -0.554 61.836 62.300 0.150 0.000 0.832 112 V CB 1.332 33.226 31.823 0.119 0.000 0.999 112 V HN 0.955 nan 8.190 nan 0.000 0.439 113 T N 2.280 116.956 114.554 0.204 0.000 2.948 113 T HA 0.349 4.699 4.350 0.000 0.000 0.285 113 T C 0.903 175.689 174.700 0.143 0.000 1.019 113 T CA -0.246 61.994 62.100 0.233 0.000 1.013 113 T CB 1.983 71.064 68.868 0.354 0.000 1.117 113 T HN 0.781 nan 8.240 nan 0.000 0.533 114 E N 1.064 121.329 120.200 0.110 0.000 2.051 114 E HA 0.053 4.403 4.350 0.000 0.000 0.189 114 E C 0.184 176.824 176.600 0.067 0.000 0.979 114 E CA 1.149 57.592 56.400 0.070 0.000 0.803 114 E CB 0.204 29.932 29.700 0.046 0.000 0.761 114 E HN 0.616 nan 8.360 nan 0.000 0.451 115 D N -1.280 119.164 120.400 0.074 0.000 2.671 115 D HA 0.146 4.786 4.640 0.000 0.000 0.232 115 D C 0.460 176.831 176.300 0.119 0.000 1.114 115 D CA -0.441 53.603 54.000 0.074 0.000 0.858 115 D CB 1.436 42.262 40.800 0.044 0.000 1.544 115 D HN 0.077 nan 8.370 nan 0.000 0.471 116 L N 2.625 123.932 121.223 0.140 0.000 2.610 116 L HA -0.066 4.275 4.340 0.000 0.000 0.232 116 L C 1.977 179.011 176.870 0.272 0.000 1.149 116 L CA 0.516 55.488 54.840 0.220 0.000 0.872 116 L CB -0.169 42.042 42.059 0.254 0.000 0.992 116 L HN 0.305 nan 8.230 nan 0.000 0.447 117 K N -0.935 119.564 120.400 0.165 0.000 2.555 117 K HA -0.084 4.236 4.320 0.000 0.000 0.193 117 K C 1.058 177.706 176.600 0.080 0.000 1.032 117 K CA 1.083 57.446 56.287 0.127 0.000 1.004 117 K CB -0.437 32.082 32.500 0.032 0.000 0.804 117 K HN 0.327 nan 8.250 nan 0.000 0.496 118 N N 0.260 119.033 118.700 0.121 0.000 2.424 118 N HA 0.019 4.759 4.740 0.000 0.000 0.178 118 N C -0.766 174.919 175.510 0.292 0.000 1.060 118 N CA -0.056 53.084 53.050 0.150 0.000 0.901 118 N CB 0.413 38.845 38.487 -0.093 0.000 0.979 118 N HN -0.057 nan 8.380 nan 0.000 0.451 119 V N 2.284 122.317 119.914 0.197 0.000 2.446 119 V HA 0.092 4.212 4.120 0.000 0.000 0.276 119 V C -0.625 175.406 176.094 -0.106 0.000 1.030 119 V CA 0.500 62.958 62.300 0.264 0.000 1.033 119 V CB -0.560 31.390 31.823 0.212 0.000 0.993 119 V HN 0.055 nan 8.190 nan 0.000 0.477 120 F N 6.691 126.755 119.950 0.190 0.000 2.547 120 F HA 0.543 5.070 4.527 0.000 0.000 0.316 120 F C -2.102 173.479 175.800 -0.364 0.000 1.121 120 F CA -2.423 55.569 58.000 -0.014 0.000 0.911 120 F CB 2.557 41.574 39.000 0.029 0.000 1.179 120 F HN 0.316 nan 8.300 nan 0.000 0.443 121 P HA 0.183 nan 4.420 nan 0.000 0.274 121 P C -2.767 174.298 177.300 -0.392 0.000 1.246 121 P CA -1.624 60.944 63.100 -0.887 0.000 0.795 121 P CB 0.241 31.692 31.700 -0.414 0.000 1.006 122 P HA 0.256 nan 4.420 nan 0.000 0.279 122 P C -0.456 176.814 177.300 -0.051 0.000 1.239 122 P CA -0.099 62.958 63.100 -0.073 0.000 0.789 122 P CB 0.727 32.310 31.700 -0.195 0.000 0.933 123 E N 0.953 121.167 120.200 0.023 0.000 2.289 123 E HA 0.326 4.676 4.350 0.000 0.000 0.278 123 E C -0.477 176.131 176.600 0.014 0.000 1.032 123 E CA -0.679 55.727 56.400 0.011 0.000 0.854 123 E CB 0.864 30.582 29.700 0.029 0.000 1.046 123 E HN 0.200 nan 8.360 nan 0.000 0.409 124 V N 1.781 121.682 119.914 -0.022 0.000 2.555 124 V HA 0.728 4.848 4.120 0.000 0.000 0.302 124 V C -0.366 175.701 176.094 -0.045 0.000 1.038 124 V CA -0.788 61.491 62.300 -0.035 0.000 0.887 124 V CB 1.578 33.350 31.823 -0.086 0.000 0.991 124 V HN 0.756 nan 8.190 nan 0.000 0.434 125 A N 3.870 126.671 122.820 -0.033 0.000 2.408 125 A HA 0.820 5.141 4.320 0.000 0.000 0.295 125 A C -1.164 176.338 177.584 -0.136 0.000 1.040 125 A CA -0.504 51.457 52.037 -0.128 0.000 0.707 125 A CB 1.846 20.752 19.000 -0.157 0.000 1.235 125 A HN 0.633 nan 8.150 nan 0.000 0.418 126 V N 2.762 122.553 119.914 -0.205 0.000 2.394 126 V HA 0.496 4.616 4.120 0.000 0.000 0.282 126 V C -0.924 175.038 176.094 -0.219 0.000 1.031 126 V CA -0.128 62.130 62.300 -0.069 0.000 0.881 126 V CB 0.786 32.629 31.823 0.033 0.000 0.982 126 V HN 0.689 nan 8.190 nan 0.000 0.451 127 F N 2.563 122.556 119.950 0.071 0.000 2.436 127 F HA 0.490 5.017 4.527 0.000 0.000 0.340 127 F C 0.746 176.533 175.800 -0.021 0.000 1.113 127 F CA -0.636 57.385 58.000 0.034 0.000 1.022 127 F CB 1.230 40.242 39.000 0.019 0.000 1.128 127 F HN 0.464 nan 8.300 nan 0.000 0.466 128 E N 3.438 123.702 120.200 0.106 0.000 2.319 128 E HA 0.293 4.643 4.350 0.000 0.000 0.268 128 E C -2.290 174.167 176.600 -0.238 0.000 1.050 128 E CA -1.919 54.417 56.400 -0.107 0.000 0.878 128 E CB 0.348 30.100 29.700 0.086 0.000 1.066 128 E HN 0.265 nan 8.360 nan 0.000 0.406 129 P HA -0.073 nan 4.420 nan 0.000 0.267 129 P C -0.604 176.544 177.300 -0.253 0.000 1.200 129 P CA 0.055 62.851 63.100 -0.507 0.000 0.772 129 P CB 0.510 31.669 31.700 -0.901 0.000 0.855 130 S N 1.176 116.785 115.700 -0.152 0.000 2.564 130 S HA 0.027 4.498 4.470 0.000 0.000 0.278 130 S C 1.268 175.847 174.600 -0.037 0.000 1.333 130 S CA -0.374 57.787 58.200 -0.065 0.000 1.048 130 S CB 0.606 63.774 63.200 -0.053 0.000 0.900 130 S HN 0.630 nan 8.310 nan 0.000 0.505 131 E N 3.232 123.440 120.200 0.014 0.000 2.110 131 E HA -0.190 4.161 4.350 0.000 0.000 0.193 131 E C 1.969 178.588 176.600 0.031 0.000 0.988 131 E CA 1.341 57.768 56.400 0.045 0.000 0.804 131 E CB -0.573 29.163 29.700 0.060 0.000 0.745 131 E HN 0.886 nan 8.360 nan 0.000 0.458 132 A N 1.662 124.487 122.820 0.008 0.000 1.883 132 A HA -0.259 4.061 4.320 0.000 0.000 0.217 132 A C 2.140 179.734 177.584 0.017 0.000 1.186 132 A CA 1.784 53.819 52.037 -0.003 0.000 0.624 132 A CB -0.696 18.280 19.000 -0.041 0.000 0.822 132 A HN 0.504 nan 8.150 nan 0.000 0.444 133 E N -0.248 119.952 120.200 0.001 0.000 2.051 133 E HA -0.196 4.154 4.350 0.000 0.000 0.192 133 E C 1.939 178.568 176.600 0.049 0.000 0.991 133 E CA 1.419 57.832 56.400 0.021 0.000 0.799 133 E CB -0.255 29.424 29.700 -0.035 0.000 0.748 133 E HN 0.633 nan 8.360 nan 0.000 0.449 134 I N 1.242 121.829 120.570 0.027 0.000 2.194 134 I HA -0.315 3.855 4.170 0.000 0.000 0.246 134 I C 2.485 178.643 176.117 0.070 0.000 1.093 134 I CA 1.836 63.166 61.300 0.050 0.000 1.355 134 I CB -0.203 37.845 38.000 0.080 0.000 1.046 134 I HN 0.181 nan 8.210 nan 0.000 0.413 135 S N -1.990 113.758 115.700 0.080 0.000 2.548 135 S HA -0.067 4.403 4.470 0.000 0.000 0.215 135 S C 1.631 176.293 174.600 0.105 0.000 0.976 135 S CA 0.169 58.417 58.200 0.081 0.000 0.908 135 S CB -0.254 62.990 63.200 0.075 0.000 0.781 135 S HN 0.496 nan 8.310 nan 0.000 0.519 136 H N 2.386 121.458 119.070 0.005 0.000 2.388 136 H HA 0.138 4.694 4.556 0.000 0.000 0.304 136 H C 2.114 177.440 175.328 -0.003 0.000 1.049 136 H CA 2.052 58.099 56.048 -0.001 0.000 1.371 136 H CB 0.093 29.850 29.762 -0.007 0.000 1.436 136 H HN 0.531 nan 8.280 nan 0.000 0.544 137 T N -3.164 111.409 114.554 0.031 0.000 3.003 137 T HA 0.124 4.474 4.350 0.000 0.000 0.261 137 T C 0.373 175.064 174.700 -0.015 0.000 1.003 137 T CA 0.027 62.111 62.100 -0.028 0.000 0.917 137 T CB 0.429 69.308 68.868 0.018 0.000 1.084 137 T HN 0.219 nan 8.240 nan 0.000 0.522 138 Q N 0.485 120.291 119.800 0.010 0.000 2.481 138 Q HA -0.119 4.221 4.340 0.000 0.000 0.258 138 Q C -0.549 175.466 176.000 0.025 0.000 0.961 138 Q CA 1.103 56.920 55.803 0.023 0.000 1.121 138 Q CB -1.438 27.308 28.738 0.014 0.000 1.503 138 Q HN 0.635 nan 8.270 nan 0.000 0.544 139 K N -0.679 119.725 120.400 0.007 0.000 2.350 139 K HA 0.849 5.170 4.320 0.000 0.000 0.241 139 K C -0.515 176.053 176.600 -0.053 0.000 0.994 139 K CA -0.333 55.944 56.287 -0.016 0.000 0.839 139 K CB 2.220 34.696 32.500 -0.040 0.000 1.244 139 K HN 0.035 nan 8.250 nan 0.000 0.443 140 A N 1.045 123.806 122.820 -0.099 0.000 2.335 140 A HA 0.526 4.847 4.320 0.000 0.000 0.304 140 A C -0.871 176.532 177.584 -0.303 0.000 1.118 140 A CA -0.608 51.282 52.037 -0.246 0.000 0.757 140 A CB 0.759 19.589 19.000 -0.282 0.000 1.188 140 A HN 0.524 nan 8.150 nan 0.000 0.460 141 T N 3.437 117.800 114.554 -0.319 0.000 2.772 141 T HA 0.538 4.888 4.350 0.000 0.000 0.288 141 T C -0.234 174.270 174.700 -0.326 0.000 0.994 141 T CA -0.201 61.725 62.100 -0.289 0.000 0.951 141 T CB 0.462 69.218 68.868 -0.187 0.000 0.933 141 T HN 0.392 nan 8.240 nan 0.000 0.447 142 L N 3.045 124.052 121.223 -0.359 0.000 2.379 142 L HA 0.637 4.977 4.340 0.000 0.000 0.269 142 L C -0.136 176.739 176.870 0.010 0.000 1.084 142 L CA -0.607 54.108 54.840 -0.209 0.000 0.802 142 L CB 1.223 43.159 42.059 -0.206 0.000 1.175 142 L HN 0.369 nan 8.230 nan 0.000 0.448 143 V N 1.124 121.167 119.914 0.215 0.000 2.483 143 V HA 0.287 4.407 4.120 0.000 0.000 0.297 143 V C -0.664 175.696 176.094 0.443 0.000 1.027 143 V CA -0.693 61.794 62.300 0.312 0.000 0.855 143 V CB 1.757 33.689 31.823 0.183 0.000 0.995 143 V HN 0.869 nan 8.190 nan 0.000 0.424 144 c N 7.013 125.889 118.600 0.459 0.000 2.330 144 c HA 0.787 5.357 4.570 0.000 0.000 0.344 144 c C -0.436 173.772 174.090 0.196 0.000 1.273 144 c CA -0.412 56.039 56.329 0.203 0.000 1.879 144 c CB 0.167 42.612 42.510 -0.109 0.000 2.376 144 c HN 0.781 nan 8.230 nan 0.000 0.534 145 L N 5.875 127.213 121.223 0.193 0.000 2.356 145 L HA 0.728 5.068 4.340 0.000 0.000 0.277 145 L C -0.059 176.899 176.870 0.147 0.000 0.996 145 L CA 0.001 54.962 54.840 0.202 0.000 0.822 145 L CB 1.587 43.828 42.059 0.303 0.000 1.256 145 L HN 0.826 nan 8.230 nan 0.000 0.413 146 A N 2.903 125.824 122.820 0.168 0.000 2.328 146 A HA 0.708 5.029 4.320 0.000 0.000 0.318 146 A C -0.167 177.631 177.584 0.357 0.000 1.347 146 A CA -0.202 51.947 52.037 0.186 0.000 0.842 146 A CB 0.339 19.386 19.000 0.079 0.000 1.148 146 A HN 0.685 nan 8.150 nan 0.000 0.499 147 T N -1.112 113.597 114.554 0.258 0.000 2.940 147 T HA 0.638 4.989 4.350 0.000 0.000 0.288 147 T C 0.963 175.769 174.700 0.176 0.000 1.033 147 T CA 0.097 62.312 62.100 0.192 0.000 1.033 147 T CB 1.488 70.415 68.868 0.099 0.000 1.079 147 T HN 2.206 nan 8.240 nan 0.000 0.496 148 G N 1.262 110.079 108.800 0.028 0.000 2.203 148 G HA2 -0.212 3.749 3.960 0.000 0.000 0.263 148 G HA3 -0.212 3.749 3.960 0.000 0.000 0.263 148 G C -0.127 174.802 174.900 0.048 0.000 1.012 148 G CA 0.457 45.529 45.100 -0.047 0.000 0.749 148 G HN 1.290 nan 8.290 nan 0.000 0.512 149 F N -0.915 119.080 119.950 0.075 0.000 2.394 149 F HA 0.798 5.325 4.527 0.000 0.000 0.340 149 F C -0.238 175.767 175.800 0.342 0.000 1.105 149 F CA -2.611 55.435 58.000 0.077 0.000 1.124 149 F CB 1.031 39.991 39.000 -0.067 0.000 1.145 149 F HN 0.150 nan 8.300 nan 0.000 0.505 150 Y N 5.336 125.856 120.300 0.367 0.000 2.433 150 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 150 Y C -2.829 173.350 175.900 0.464 0.000 1.026 150 Y CA -2.575 55.765 58.100 0.400 0.000 1.037 150 Y CB 2.486 41.156 38.460 0.350 0.000 1.245 150 Y HN 0.534 nan 8.280 nan 0.000 0.443 151 P HA 0.069 nan 4.420 nan 0.000 0.279 151 P C -0.474 176.692 177.300 -0.224 0.000 1.282 151 P CA 0.027 62.690 63.100 -0.729 0.000 0.788 151 P CB 0.861 31.939 31.700 -1.037 0.000 1.139 152 D N -1.048 119.004 120.400 -0.580 0.000 2.504 152 D HA -0.045 4.595 4.640 0.000 0.000 0.243 152 D C -0.351 176.060 176.300 0.185 0.000 1.203 152 D CA 0.025 53.883 54.000 -0.237 0.000 0.847 152 D CB -0.993 39.227 40.800 -0.968 0.000 0.973 152 D HN 0.273 nan 8.370 nan 0.000 0.490 153 H N 0.827 119.972 119.070 0.126 0.000 2.908 153 H HA 0.344 4.901 4.556 0.000 0.000 0.269 153 H C 0.580 175.876 175.328 -0.053 0.000 1.303 153 H CA -0.788 55.292 56.048 0.054 0.000 1.341 153 H CB 0.265 30.012 29.762 -0.024 0.000 1.519 153 H HN 0.102 nan 8.280 nan 0.000 0.505 154 V N 0.357 120.313 119.914 0.071 0.000 3.160 154 V HA 0.656 4.776 4.120 0.000 0.000 0.310 154 V C -0.315 175.788 176.094 0.014 0.000 1.181 154 V CA -1.187 61.073 62.300 -0.067 0.000 1.047 154 V CB 3.192 34.811 31.823 -0.339 0.000 1.068 154 V HN 0.471 nan 8.190 nan 0.000 0.441 155 E N 1.284 121.478 120.200 -0.010 0.000 2.265 155 E HA 0.555 4.906 4.350 0.000 0.000 0.262 155 E C -1.474 175.138 176.600 0.020 0.000 0.889 155 E CA -0.421 56.017 56.400 0.064 0.000 0.789 155 E CB 2.645 32.427 29.700 0.137 0.000 1.221 155 E HN 0.714 nan 8.360 nan 0.000 0.414 156 L N 2.639 123.882 121.223 0.033 0.000 2.325 156 L HA 0.569 4.909 4.340 0.000 0.000 0.279 156 L C -0.796 176.105 176.870 0.052 0.000 1.054 156 L CA -0.131 54.709 54.840 0.000 0.000 0.804 156 L CB 1.031 43.082 42.059 -0.013 0.000 1.200 156 L HN 0.636 nan 8.230 nan 0.000 0.436 157 S N 1.685 117.396 115.700 0.018 0.000 2.566 157 S HA 0.429 4.899 4.470 0.000 0.000 0.273 157 S C -1.625 173.010 174.600 0.059 0.000 1.157 157 S CA -0.863 57.394 58.200 0.095 0.000 0.938 157 S CB 0.490 63.859 63.200 0.281 0.000 1.087 157 S HN 0.524 nan 8.310 nan 0.000 0.474 158 W N 1.728 123.021 121.300 -0.011 0.000 2.390 158 W HA 0.665 5.326 4.660 0.000 0.000 0.312 158 W C -1.104 175.344 176.519 -0.120 0.000 1.123 158 W CA -0.007 57.362 57.345 0.039 0.000 1.202 158 W CB 1.079 30.534 29.460 -0.008 0.000 1.251 158 W HN 0.684 nan 8.180 nan 0.000 0.511 159 W N 3.778 125.199 121.300 0.201 0.000 2.475 159 W HA 0.568 5.228 4.660 0.000 0.000 0.320 159 W C -1.187 175.410 176.519 0.130 0.000 1.022 159 W CA -0.974 56.436 57.345 0.108 0.000 1.240 159 W CB 0.994 30.478 29.460 0.039 0.000 1.328 159 W HN -0.177 nan 8.180 nan 0.000 0.439 160 V N 4.923 124.983 119.914 0.243 0.000 2.384 160 V HA 0.211 4.331 4.120 0.000 0.000 0.287 160 V C 0.226 176.377 176.094 0.096 0.000 1.020 160 V CA -0.965 61.417 62.300 0.136 0.000 0.850 160 V CB 1.286 33.213 31.823 0.173 0.000 0.987 160 V HN 0.691 nan 8.190 nan 0.000 0.436 161 N N 4.209 122.923 118.700 0.024 0.000 2.708 161 N HA -0.230 4.510 4.740 0.000 0.000 0.249 161 N C 1.138 176.704 175.510 0.093 0.000 1.097 161 N CA 1.672 54.743 53.050 0.035 0.000 0.710 161 N CB -1.023 37.459 38.487 -0.008 0.000 1.032 161 N HN 1.467 nan 8.380 nan 0.000 0.551 162 G N -1.760 107.150 108.800 0.184 0.000 2.176 162 G HA2 -0.304 3.656 3.960 0.000 0.000 0.232 162 G HA3 -0.304 3.656 3.960 0.000 0.000 0.232 162 G C -0.047 175.056 174.900 0.339 0.000 0.986 162 G CA 0.503 45.734 45.100 0.219 0.000 0.643 162 G HN 0.476 nan 8.290 nan 0.000 0.522 163 K N 0.708 121.262 120.400 0.258 0.000 2.292 163 K HA 0.479 4.799 4.320 0.000 0.000 0.257 163 K C -0.049 176.479 176.600 -0.119 0.000 0.940 163 K CA -0.669 55.690 56.287 0.121 0.000 0.811 163 K CB 1.959 34.483 32.500 0.041 0.000 1.120 163 K HN 0.270 nan 8.250 nan 0.000 0.428 164 E N 2.629 122.420 120.200 -0.682 0.000 2.376 164 E HA 0.100 4.450 4.350 0.000 0.000 0.266 164 E C -0.692 175.485 176.600 -0.704 0.000 1.009 164 E CA -0.501 55.153 56.400 -1.244 0.000 0.902 164 E CB 0.704 29.375 29.700 -1.715 0.000 0.972 164 E HN 0.366 nan 8.360 nan 0.000 0.439 165 V N 2.648 122.192 119.914 -0.617 0.000 2.815 165 V HA 0.416 4.537 4.120 0.000 0.000 0.314 165 V C -0.016 175.723 176.094 -0.592 0.000 1.064 165 V CA -0.444 61.590 62.300 -0.444 0.000 0.952 165 V CB 1.819 33.539 31.823 -0.171 0.000 1.020 165 V HN 0.855 nan 8.190 nan 0.000 0.439 166 H N 1.142 120.170 119.070 -0.071 0.000 3.266 166 H HA 0.300 4.856 4.556 0.000 0.000 0.246 166 H C 1.179 176.476 175.328 -0.051 0.000 0.998 166 H CA 0.656 56.675 56.048 -0.047 0.000 1.152 166 H CB 0.979 30.712 29.762 -0.048 0.000 1.466 166 H HN 0.710 nan 8.280 nan 0.000 0.481 167 S N 0.061 115.778 115.700 0.029 0.000 2.565 167 S HA 0.374 4.845 4.470 0.000 0.000 0.276 167 S C 1.338 175.887 174.600 -0.085 0.000 1.326 167 S CA 0.720 58.905 58.200 -0.025 0.000 1.045 167 S CB 0.518 63.695 63.200 -0.038 0.000 0.918 167 S HN 0.723 nan 8.310 nan 0.000 0.505 168 G N 2.223 110.967 108.800 -0.093 0.000 2.148 168 G HA2 -0.192 3.769 3.960 0.000 0.000 0.254 168 G HA3 -0.192 3.769 3.960 0.000 0.000 0.254 168 G C -0.067 174.722 174.900 -0.186 0.000 0.981 168 G CA 0.224 45.239 45.100 -0.142 0.000 0.670 168 G HN 1.029 nan 8.290 nan 0.000 0.528 169 V N 0.677 120.515 119.914 -0.127 0.000 2.495 169 V HA 0.706 4.826 4.120 0.000 0.000 0.298 169 V C 0.521 176.603 176.094 -0.020 0.000 1.031 169 V CA -0.221 62.007 62.300 -0.119 0.000 0.871 169 V CB 1.838 33.640 31.823 -0.035 0.000 0.988 169 V HN 1.183 nan 8.190 nan 0.000 0.432 170 C N 2.993 122.295 119.300 0.004 0.000 2.608 170 C HA 0.894 5.354 4.460 0.000 0.000 0.325 170 C C -0.179 174.882 174.990 0.118 0.000 1.147 170 C CA -0.259 58.792 59.018 0.055 0.000 1.359 170 C CB 0.935 28.688 27.740 0.022 0.000 1.912 170 C HN 0.815 nan 8.230 nan 0.000 0.466 171 T N 2.974 117.608 114.554 0.132 0.000 2.912 171 T HA 0.464 4.814 4.350 0.000 0.000 0.288 171 T C -0.690 174.082 174.700 0.120 0.000 1.030 171 T CA -0.222 61.971 62.100 0.155 0.000 1.020 171 T CB 1.288 70.258 68.868 0.170 0.000 1.056 171 T HN 0.783 nan 8.240 nan 0.000 0.480 172 D N 2.691 123.166 120.400 0.125 0.000 2.478 172 D HA 0.078 4.719 4.640 0.000 0.000 0.234 172 D C -1.219 175.146 176.300 0.108 0.000 1.154 172 D CA -1.277 52.789 54.000 0.111 0.000 0.874 172 D CB 0.571 41.447 40.800 0.126 0.000 1.198 172 D HN 0.229 nan 8.370 nan 0.000 0.455 173 P HA -0.079 nan 4.420 nan 0.000 0.213 173 P C -0.381 176.980 177.300 0.102 0.000 1.170 173 P CA 1.304 64.455 63.100 0.084 0.000 0.893 173 P CB 0.359 32.099 31.700 0.067 0.000 0.784 174 E N -1.716 118.552 120.200 0.114 0.000 2.317 174 E HA 0.415 4.765 4.350 0.000 0.000 0.270 174 E C -2.670 174.036 176.600 0.176 0.000 0.885 174 E CA -2.367 54.116 56.400 0.138 0.000 0.760 174 E CB 0.206 29.980 29.700 0.124 0.000 1.227 174 E HN -0.072 nan 8.360 nan 0.000 0.434 175 P HA 0.008 nan 4.420 nan 0.000 0.264 175 P C -0.792 176.693 177.300 0.308 0.000 1.193 175 P CA -0.260 63.024 63.100 0.307 0.000 0.763 175 P CB 0.346 32.248 31.700 0.337 0.000 0.810 176 L N 3.776 125.129 121.223 0.216 0.000 2.452 176 L HA 0.192 4.532 4.340 0.000 0.000 0.267 176 L C 0.441 177.320 176.870 0.015 0.000 1.188 176 L CA 0.300 55.207 54.840 0.112 0.000 0.821 176 L CB 0.381 42.482 42.059 0.070 0.000 1.102 176 L HN 0.236 nan 8.230 nan 0.000 0.470 177 K N 2.688 123.032 120.400 -0.093 0.000 2.185 177 K HA 0.211 4.532 4.320 0.000 0.000 0.269 177 K C 0.310 176.794 176.600 -0.193 0.000 0.987 177 K CA -0.346 55.773 56.287 -0.279 0.000 0.865 177 K CB 1.452 33.785 32.500 -0.279 0.000 1.090 177 K HN 0.619 nan 8.250 nan 0.000 0.450 178 E N 1.242 121.304 120.200 -0.230 0.000 2.158 178 E HA -0.092 4.258 4.350 0.000 0.000 0.191 178 E C -0.060 176.458 176.600 -0.136 0.000 0.982 178 E CA 0.877 57.184 56.400 -0.155 0.000 0.823 178 E CB 0.420 30.026 29.700 -0.157 0.000 0.766 178 E HN 0.333 nan 8.360 nan 0.000 0.468 179 Q N -0.102 119.600 119.800 -0.163 0.000 2.849 179 Q HA 0.169 4.510 4.340 0.000 0.000 0.289 179 Q C -2.215 173.716 176.000 -0.116 0.000 1.012 179 Q CA -1.604 54.124 55.803 -0.124 0.000 0.899 179 Q CB 1.102 29.766 28.738 -0.123 0.000 1.235 179 Q HN 0.106 nan 8.270 nan 0.000 0.457 180 P HA -0.214 nan 4.420 nan 0.000 0.217 180 P C 1.194 178.462 177.300 -0.054 0.000 1.148 180 P CA 1.751 64.806 63.100 -0.076 0.000 0.828 180 P CB 0.350 32.019 31.700 -0.051 0.000 0.783 181 A N -0.508 122.282 122.820 -0.049 0.000 1.851 181 A HA -0.150 4.171 4.320 0.000 0.000 0.216 181 A C 1.258 178.820 177.584 -0.037 0.000 1.195 181 A CA 1.071 53.086 52.037 -0.036 0.000 0.622 181 A CB -1.515 17.464 19.000 -0.035 0.000 0.831 181 A HN 0.118 nan 8.150 nan 0.000 0.444 182 L N -0.147 121.044 121.223 -0.054 0.000 2.483 182 L HA 0.003 4.343 4.340 0.000 0.000 0.275 182 L C 1.327 178.171 176.870 -0.044 0.000 1.220 182 L CA -0.143 54.665 54.840 -0.054 0.000 0.833 182 L CB 0.313 42.325 42.059 -0.078 0.000 1.102 182 L HN 0.415 nan 8.230 nan 0.000 0.490 183 N N 0.459 119.144 118.700 -0.025 0.000 2.109 183 N HA -0.152 4.588 4.740 0.000 0.000 0.188 183 N C 0.397 175.921 175.510 0.023 0.000 1.034 183 N CA 1.468 54.524 53.050 0.011 0.000 0.846 183 N CB 0.102 38.602 38.487 0.022 0.000 1.010 183 N HN 0.711 nan 8.380 nan 0.000 0.425 184 D N -0.703 119.656 120.400 -0.067 0.000 2.395 184 D HA 0.079 4.719 4.640 0.000 0.000 0.226 184 D C -0.273 175.846 176.300 -0.301 0.000 1.146 184 D CA -0.211 53.642 54.000 -0.245 0.000 0.830 184 D CB 0.013 40.593 40.800 -0.366 0.000 0.958 184 D HN -0.054 nan 8.370 nan 0.000 0.501 185 S N 0.534 116.141 115.700 -0.154 0.000 2.593 185 S HA -0.031 4.439 4.470 0.000 0.000 0.300 185 S C 0.538 175.008 174.600 -0.216 0.000 1.267 185 S CA -0.497 57.575 58.200 -0.213 0.000 1.065 185 S CB 0.345 63.391 63.200 -0.258 0.000 0.807 185 S HN 0.198 nan 8.310 nan 0.000 0.499 186 R N 2.482 122.872 120.500 -0.184 0.000 2.679 186 R HA 0.346 4.686 4.340 0.000 0.000 0.269 186 R C -0.531 175.566 176.300 -0.339 0.000 1.076 186 R CA 0.007 56.057 56.100 -0.083 0.000 1.160 186 R CB 0.374 30.600 30.300 -0.125 0.000 1.054 186 R HN 0.663 nan 8.270 nan 0.000 0.507 187 Y N -0.657 119.356 120.300 -0.478 0.000 2.618 187 Y HA 0.692 5.242 4.550 0.000 0.000 0.326 187 Y C 0.092 175.548 175.900 -0.739 0.000 1.168 187 Y CA -0.817 56.861 58.100 -0.704 0.000 1.269 187 Y CB 1.821 39.658 38.460 -1.037 0.000 1.388 187 Y HN 0.577 nan 8.280 nan 0.000 0.528 188 A N 1.146 123.834 122.820 -0.221 0.000 2.547 188 A HA 0.705 5.025 4.320 0.000 0.000 0.297 188 A C -2.380 175.379 177.584 0.292 0.000 1.056 188 A CA -0.483 51.616 52.037 0.103 0.000 0.688 188 A CB 1.484 20.519 19.000 0.058 0.000 1.282 188 A HN 0.603 nan 8.150 nan 0.000 0.400 189 L N 1.578 123.050 121.223 0.415 0.000 2.422 189 L HA 0.848 5.188 4.340 0.000 0.000 0.264 189 L C -0.081 176.918 176.870 0.214 0.000 0.984 189 L CA 0.177 55.205 54.840 0.313 0.000 0.819 189 L CB 2.418 44.687 42.059 0.349 0.000 1.330 189 L HN 1.072 nan 8.230 nan 0.000 0.410 190 S N 2.035 117.838 115.700 0.172 0.000 2.536 190 S HA 0.914 5.384 4.470 0.000 0.000 0.298 190 S C -0.743 173.962 174.600 0.175 0.000 1.083 190 S CA -0.563 57.732 58.200 0.158 0.000 0.995 190 S CB 1.830 65.102 63.200 0.120 0.000 1.058 190 S HN 0.748 nan 8.310 nan 0.000 0.488 191 S N 0.771 116.609 115.700 0.231 0.000 2.618 191 S HA 0.784 5.254 4.470 0.000 0.000 0.277 191 S C -1.514 173.327 174.600 0.401 0.000 1.138 191 S CA -0.904 57.492 58.200 0.326 0.000 0.844 191 S CB 1.295 64.752 63.200 0.427 0.000 1.127 191 S HN 0.842 nan 8.310 nan 0.000 0.474 192 R N 0.978 121.645 120.500 0.279 0.000 2.621 192 R HA 0.701 5.041 4.340 0.000 0.000 0.284 192 R C -1.730 174.340 176.300 -0.384 0.000 0.998 192 R CA -0.681 55.426 56.100 0.012 0.000 0.895 192 R CB 1.852 32.136 30.300 -0.027 0.000 1.195 192 R HN 0.445 nan 8.270 nan 0.000 0.450 193 L N 1.631 122.407 121.223 -0.745 0.000 2.376 193 L HA 0.542 4.882 4.340 0.000 0.000 0.275 193 L C -1.051 175.496 176.870 -0.538 0.000 0.987 193 L CA -0.344 53.941 54.840 -0.925 0.000 0.828 193 L CB 1.566 42.587 42.059 -1.730 0.000 1.249 193 L HN 0.556 nan 8.230 nan 0.000 0.409 194 R N 4.094 124.378 120.500 -0.360 0.000 2.393 194 R HA 0.846 5.186 4.340 0.000 0.000 0.310 194 R C -1.185 174.991 176.300 -0.206 0.000 0.968 194 R CA -0.556 55.393 56.100 -0.251 0.000 0.867 194 R CB 1.507 31.699 30.300 -0.179 0.000 1.124 194 R HN 0.617 nan 8.270 nan 0.000 0.450 195 V N 0.285 120.106 119.914 -0.154 0.000 3.141 195 V HA 0.619 4.739 4.120 0.000 0.000 0.312 195 V C -0.009 176.082 176.094 -0.005 0.000 1.157 195 V CA -1.085 61.158 62.300 -0.095 0.000 1.041 195 V CB 1.669 33.500 31.823 0.013 0.000 1.071 195 V HN 0.893 nan 8.190 nan 0.000 0.441 196 S N 1.025 116.751 115.700 0.044 0.000 2.589 196 S HA 0.495 4.965 4.470 0.000 0.000 0.265 196 S C 1.387 176.102 174.600 0.191 0.000 1.342 196 S CA 0.165 58.423 58.200 0.098 0.000 1.005 196 S CB 0.997 64.261 63.200 0.105 0.000 0.909 196 S HN 1.972 nan 8.310 nan 0.000 0.555 197 A N 1.624 124.538 122.820 0.157 0.000 1.902 197 A HA -0.059 4.261 4.320 0.000 0.000 0.217 197 A C 2.477 180.216 177.584 0.259 0.000 1.181 197 A CA 2.109 54.270 52.037 0.207 0.000 0.623 197 A CB -2.033 17.053 19.000 0.142 0.000 0.818 197 A HN 1.178 nan 8.150 nan 0.000 0.443 198 T N -3.363 111.317 114.554 0.209 0.000 2.746 198 T HA -0.166 4.184 4.350 0.000 0.000 0.267 198 T C 1.743 176.579 174.700 0.227 0.000 1.039 198 T CA 1.486 63.696 62.100 0.182 0.000 1.142 198 T CB -0.570 68.386 68.868 0.147 0.000 0.866 198 T HN 0.308 nan 8.240 nan 0.000 0.444 199 F N 0.544 120.589 119.950 0.159 0.000 2.171 199 F HA 0.077 4.604 4.527 0.000 0.000 0.300 199 F C 2.303 178.297 175.800 0.324 0.000 1.090 199 F CA 1.070 59.194 58.000 0.207 0.000 1.293 199 F CB -0.245 38.879 39.000 0.207 0.000 1.013 199 F HN 0.313 nan 8.300 nan 0.000 0.486 200 W N 1.045 122.522 121.300 0.296 0.000 2.436 200 W HA -0.149 4.511 4.660 0.000 0.000 0.284 200 W C 1.495 178.092 176.519 0.131 0.000 1.225 200 W CA 1.060 58.510 57.345 0.175 0.000 1.271 200 W CB -0.407 29.075 29.460 0.037 0.000 1.114 200 W HN 0.099 nan 8.180 nan 0.000 0.559 201 Q N 0.517 120.297 119.800 -0.033 0.000 2.488 201 Q HA -0.092 4.248 4.340 0.000 0.000 0.211 201 Q C 0.544 176.447 176.000 -0.161 0.000 0.967 201 Q CA 0.317 56.031 55.803 -0.149 0.000 0.926 201 Q CB -0.302 28.449 28.738 0.021 0.000 0.992 201 Q HN -0.012 nan 8.270 nan 0.000 0.506 202 N N 1.485 120.094 118.700 -0.152 0.000 2.401 202 N HA 0.029 4.769 4.740 0.000 0.000 0.255 202 N C -2.040 173.382 175.510 -0.147 0.000 1.110 202 N CA -1.743 51.217 53.050 -0.150 0.000 0.949 202 N CB 1.109 39.469 38.487 -0.212 0.000 1.110 202 N HN -0.015 nan 8.380 nan 0.000 0.490 203 P HA 0.021 nan 4.420 nan 0.000 0.242 203 P C 0.640 177.973 177.300 0.056 0.000 1.197 203 P CA 0.484 63.557 63.100 -0.045 0.000 0.765 203 P CB 0.505 32.168 31.700 -0.061 0.000 0.936 204 R N -0.971 119.532 120.500 0.005 0.000 2.206 204 R HA 0.147 4.487 4.340 0.000 0.000 0.198 204 R C 0.454 176.748 176.300 -0.011 0.000 0.986 204 R CA 0.098 56.219 56.100 0.035 0.000 1.029 204 R CB -0.363 29.916 30.300 -0.035 0.000 0.966 204 R HN 0.210 nan 8.270 nan 0.000 0.487 205 N N 2.142 120.740 118.700 -0.171 0.000 2.475 205 N HA -0.058 4.682 4.740 0.000 0.000 0.267 205 N C -0.516 174.642 175.510 -0.587 0.000 1.169 205 N CA 0.519 53.295 53.050 -0.458 0.000 0.947 205 N CB 0.396 38.470 38.487 -0.688 0.000 1.061 205 N HN 0.161 nan 8.380 nan 0.000 0.466 206 H N 3.685 122.276 119.070 -0.798 0.000 2.595 206 H HA 0.262 4.819 4.556 0.000 0.000 0.313 206 H C -1.096 173.810 175.328 -0.702 0.000 1.023 206 H CA -0.527 55.010 56.048 -0.851 0.000 1.218 206 H CB 0.186 29.503 29.762 -0.742 0.000 1.403 206 H HN 0.298 nan 8.280 nan 0.000 0.477 207 F N 4.824 124.440 119.950 -0.555 0.000 2.388 207 F HA 0.405 4.933 4.527 0.000 0.000 0.358 207 F C 0.619 176.204 175.800 -0.359 0.000 1.122 207 F CA -0.754 57.141 58.000 -0.175 0.000 1.056 207 F CB 1.178 40.272 39.000 0.157 0.000 1.155 207 F HN 0.347 nan 8.300 nan 0.000 0.461 208 R N 2.869 123.353 120.500 -0.027 0.000 2.513 208 R HA 0.596 4.936 4.340 0.000 0.000 0.301 208 R C -1.550 174.743 176.300 -0.012 0.000 0.968 208 R CA -0.518 55.538 56.100 -0.075 0.000 0.872 208 R CB 1.453 31.715 30.300 -0.064 0.000 1.177 208 R HN 0.875 nan 8.270 nan 0.000 0.444 209 c N 4.154 122.600 118.600 -0.256 0.000 2.347 209 c HA 0.378 4.948 4.570 0.000 0.000 0.353 209 c C -0.354 173.556 174.090 -0.300 0.000 1.273 209 c CA -0.155 55.843 56.329 -0.553 0.000 1.861 209 c CB 0.774 42.744 42.510 -0.899 0.000 2.420 209 c HN 0.857 nan 8.230 nan 0.000 0.542 210 Q N 4.481 124.157 119.800 -0.206 0.000 2.325 210 Q HA 0.646 4.986 4.340 0.000 0.000 0.270 210 Q C -1.611 174.318 176.000 -0.118 0.000 1.020 210 Q CA -0.431 55.284 55.803 -0.148 0.000 0.785 210 Q CB 1.803 30.453 28.738 -0.146 0.000 1.259 210 Q HN 0.699 nan 8.270 nan 0.000 0.452 211 V N 3.710 123.536 119.914 -0.145 0.000 2.417 211 V HA 0.261 4.381 4.120 0.000 0.000 0.291 211 V C -0.515 175.490 176.094 -0.148 0.000 1.024 211 V CA -0.754 61.459 62.300 -0.144 0.000 0.861 211 V CB 1.626 33.339 31.823 -0.183 0.000 0.985 211 V HN 0.738 nan 8.190 nan 0.000 0.436 212 Q N 4.037 123.744 119.800 -0.154 0.000 2.331 212 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 212 Q C -1.333 174.475 176.000 -0.319 0.000 0.957 212 Q CA -0.150 55.496 55.803 -0.262 0.000 0.923 212 Q CB 1.154 29.718 28.738 -0.291 0.000 1.212 212 Q HN 0.605 nan 8.270 nan 0.000 0.443 213 F N 4.533 124.199 119.950 -0.472 0.000 2.443 213 F HA 0.490 5.018 4.527 0.000 0.000 0.335 213 F C -1.588 173.910 175.800 -0.504 0.000 1.104 213 F CA -0.900 56.862 58.000 -0.398 0.000 1.013 213 F CB 0.859 39.712 39.000 -0.245 0.000 1.136 213 F HN 0.541 nan 8.300 nan 0.000 0.470 214 Y N 5.099 124.747 120.300 -1.087 0.000 2.369 214 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 214 Y C 0.603 175.820 175.900 -1.137 0.000 0.961 214 Y CA -0.267 57.306 58.100 -0.879 0.000 1.186 214 Y CB 1.216 39.267 38.460 -0.682 0.000 1.139 214 Y HN 0.772 nan 8.280 nan 0.000 0.494 215 G N 1.790 110.191 108.800 -0.667 0.000 3.286 215 G HA2 0.473 4.433 3.960 0.000 0.000 0.166 215 G HA3 0.473 4.433 3.960 0.000 0.000 0.166 215 G C -0.834 174.011 174.900 -0.092 0.000 1.155 215 G CA -0.715 44.175 45.100 -0.350 0.000 0.871 215 G HN 0.248 nan 8.290 nan 0.000 0.637 216 L N 0.696 121.898 121.223 -0.035 0.000 2.476 216 L HA 0.495 4.835 4.340 0.000 0.000 0.255 216 L C 1.218 178.075 176.870 -0.020 0.000 1.218 216 L CA -0.035 54.796 54.840 -0.016 0.000 0.819 216 L CB 1.261 43.299 42.059 -0.036 0.000 1.119 216 L HN 0.698 nan 8.230 nan 0.000 0.485 217 S N -0.834 114.868 115.700 0.003 0.000 2.823 217 S HA 0.490 4.961 4.470 0.000 0.000 0.316 217 S C 0.680 175.286 174.600 0.011 0.000 1.116 217 S CA -0.556 57.647 58.200 0.006 0.000 0.911 217 S CB 0.937 64.148 63.200 0.019 0.000 1.276 217 S HN 0.439 nan 8.310 nan 0.000 0.565 218 E N 0.973 121.181 120.200 0.013 0.000 2.072 218 E HA 0.001 4.351 4.350 0.000 0.000 0.191 218 E C 1.686 178.304 176.600 0.030 0.000 0.985 218 E CA 1.173 57.584 56.400 0.019 0.000 0.801 218 E CB -0.424 29.284 29.700 0.015 0.000 0.750 218 E HN 0.569 nan 8.360 nan 0.000 0.452 219 N N 1.027 119.744 118.700 0.029 0.000 2.149 219 N HA -0.107 4.634 4.740 0.000 0.000 0.188 219 N C -0.337 175.201 175.510 0.046 0.000 1.019 219 N CA 0.763 53.833 53.050 0.033 0.000 0.857 219 N CB -0.199 38.305 38.487 0.027 0.000 0.997 219 N HN 0.137 nan 8.380 nan 0.000 0.426 220 D N 1.806 122.239 120.400 0.055 0.000 2.450 220 D HA 0.005 4.645 4.640 0.000 0.000 0.247 220 D C 0.200 176.568 176.300 0.115 0.000 1.162 220 D CA 0.455 54.505 54.000 0.083 0.000 0.879 220 D CB 0.534 41.385 40.800 0.085 0.000 1.163 220 D HN 0.241 nan 8.370 nan 0.000 0.472 221 E N 1.485 121.762 120.200 0.128 0.000 2.374 221 E HA 0.305 4.656 4.350 0.000 0.000 0.260 221 E C -0.316 176.450 176.600 0.276 0.000 1.101 221 E CA -0.335 56.153 56.400 0.146 0.000 0.907 221 E CB 1.820 31.570 29.700 0.084 0.000 1.014 221 E HN 0.439 nan 8.360 nan 0.000 0.427 222 W N 1.727 123.027 121.300 0.001 0.000 3.651 222 W HA 0.087 4.747 4.660 0.000 0.000 0.322 222 W C -1.446 175.070 176.519 -0.005 0.000 1.132 222 W CA -0.505 56.837 57.345 -0.004 0.000 1.277 222 W CB 1.516 30.972 29.460 -0.005 0.000 1.249 222 W HN 0.488 nan 8.180 nan 0.000 0.448 223 T N 2.080 116.341 114.554 -0.487 0.000 3.504 223 T HA 0.404 4.755 4.350 0.000 0.000 0.286 223 T C -0.460 173.948 174.700 -0.486 0.000 1.530 223 T CA -0.390 61.507 62.100 -0.339 0.000 1.652 223 T CB 1.028 69.789 68.868 -0.178 0.000 0.895 223 T HN 0.341 nan 8.240 nan 0.000 0.674 224 Q N 0.542 119.979 119.800 -0.605 0.000 2.495 224 Q HA 0.364 4.705 4.340 0.000 0.000 0.287 224 Q C -0.198 175.799 176.000 -0.004 0.000 1.078 224 Q CA -0.780 54.790 55.803 -0.389 0.000 0.793 224 Q CB 2.356 30.684 28.738 -0.684 0.000 1.459 224 Q HN 0.110 nan 8.270 nan 0.000 0.422 225 D N 1.072 121.490 120.400 0.031 0.000 2.078 225 D HA -0.110 4.530 4.640 0.000 0.000 0.193 225 D C 0.534 176.933 176.300 0.165 0.000 0.990 225 D CA 1.287 55.339 54.000 0.086 0.000 0.827 225 D CB 0.075 40.909 40.800 0.056 0.000 0.975 225 D HN 0.463 nan 8.370 nan 0.000 0.451 226 R N 1.000 121.623 120.500 0.205 0.000 2.623 226 R HA 0.389 4.729 4.340 0.000 0.000 0.271 226 R C 0.094 176.546 176.300 0.253 0.000 1.043 226 R CA -0.340 55.885 56.100 0.209 0.000 1.083 226 R CB 0.343 30.770 30.300 0.211 0.000 0.974 226 R HN -0.069 nan 8.270 nan 0.000 0.436 227 A N 2.806 125.689 122.820 0.105 0.000 2.561 227 A HA -0.026 4.294 4.320 0.000 0.000 0.234 227 A C 0.198 177.639 177.584 -0.239 0.000 1.055 227 A CA -0.073 51.963 52.037 -0.001 0.000 0.756 227 A CB 0.107 19.089 19.000 -0.030 0.000 0.986 227 A HN 0.819 nan 8.150 nan 0.000 0.505 228 K N 2.931 123.068 120.400 -0.438 0.000 2.447 228 K HA 0.127 4.447 4.320 0.000 0.000 0.281 228 K C -2.178 174.058 176.600 -0.608 0.000 1.031 228 K CA -1.063 54.634 56.287 -0.982 0.000 1.019 228 K CB 0.356 32.474 32.500 -0.636 0.000 0.918 228 K HN 0.396 nan 8.250 nan 0.000 0.476 229 P HA 0.037 nan 4.420 nan 0.000 0.231 229 P C -0.311 176.939 177.300 -0.083 0.000 1.811 229 P CA -0.426 62.501 63.100 -0.287 0.000 1.051 229 P CB -0.079 31.450 31.700 -0.285 0.000 1.951 230 V N -0.532 119.326 119.914 -0.092 0.000 3.264 230 V HA 0.326 4.446 4.120 0.000 0.000 0.304 230 V C 0.596 176.695 176.094 0.008 0.000 1.086 230 V CA -0.348 61.920 62.300 -0.052 0.000 1.090 230 V CB -0.509 31.270 31.823 -0.073 0.000 1.112 230 V HN 0.192 nan 8.190 nan 0.000 0.472 231 T N 4.241 118.749 114.554 -0.078 0.000 2.871 231 T HA 0.379 4.729 4.350 0.000 0.000 0.296 231 T C -0.018 174.610 174.700 -0.119 0.000 0.998 231 T CA 0.389 62.389 62.100 -0.166 0.000 1.162 231 T CB -0.486 68.284 68.868 -0.163 0.000 0.947 231 T HN 1.045 nan 8.240 nan 0.000 0.536 232 Q N 1.977 121.707 119.800 -0.117 0.000 2.578 232 Q HA 0.546 4.886 4.340 0.000 0.000 0.284 232 Q C -1.756 174.174 176.000 -0.116 0.000 0.960 232 Q CA -1.029 54.720 55.803 -0.090 0.000 0.809 232 Q CB 1.094 29.813 28.738 -0.030 0.000 1.462 232 Q HN 0.502 nan 8.270 nan 0.000 0.392 233 I N 1.733 122.227 120.570 -0.127 0.000 2.331 233 I HA 0.431 4.601 4.170 0.000 0.000 0.292 233 I C -0.709 175.338 176.117 -0.116 0.000 0.998 233 I CA -1.054 60.163 61.300 -0.138 0.000 1.267 233 I CB 1.773 39.676 38.000 -0.163 0.000 1.386 233 I HN 0.396 nan 8.210 nan 0.000 0.476 234 V N 5.268 125.111 119.914 -0.117 0.000 2.459 234 V HA 0.502 4.622 4.120 0.000 0.000 0.295 234 V C -0.012 176.008 176.094 -0.124 0.000 1.029 234 V CA -0.367 61.868 62.300 -0.108 0.000 0.874 234 V CB 1.610 33.373 31.823 -0.101 0.000 0.985 234 V HN 0.759 nan 8.190 nan 0.000 0.438 235 S N 1.868 117.500 115.700 -0.113 0.000 2.715 235 S HA 0.971 5.441 4.470 0.000 0.000 0.307 235 S C -0.427 174.112 174.600 -0.102 0.000 1.119 235 S CA -0.351 57.773 58.200 -0.126 0.000 0.937 235 S CB 2.056 65.178 63.200 -0.131 0.000 1.150 235 S HN 1.222 nan 8.310 nan 0.000 0.521 236 A N 1.501 124.252 122.820 -0.114 0.000 2.517 236 A HA 0.719 5.039 4.320 0.000 0.000 0.297 236 A C -1.344 176.192 177.584 -0.080 0.000 1.050 236 A CA -0.802 51.184 52.037 -0.085 0.000 0.694 236 A CB 1.239 20.178 19.000 -0.101 0.000 1.277 236 A HN 0.816 nan 8.150 nan 0.000 0.400 237 E N 0.898 121.080 120.200 -0.031 0.000 2.383 237 E HA 0.826 5.176 4.350 0.000 0.000 0.275 237 E C -0.698 175.931 176.600 0.049 0.000 0.918 237 E CA -0.885 55.477 56.400 -0.064 0.000 0.764 237 E CB 2.211 31.808 29.700 -0.171 0.000 1.252 237 E HN 1.456 nan 8.360 nan 0.000 0.449 238 A N 1.905 124.757 122.820 0.055 0.000 2.556 238 A HA 0.588 4.908 4.320 0.000 0.000 0.294 238 A C -1.575 176.167 177.584 0.263 0.000 1.091 238 A CA -0.809 51.402 52.037 0.290 0.000 0.704 238 A CB 1.222 20.450 19.000 0.380 0.000 1.300 238 A HN 0.617 nan 8.150 nan 0.000 0.406 239 W N 0.902 122.330 121.300 0.214 0.000 2.448 239 W HA 0.503 5.163 4.660 0.000 0.000 0.339 239 W C 0.846 177.359 176.519 -0.010 0.000 1.124 239 W CA -0.169 57.272 57.345 0.160 0.000 1.262 239 W CB 1.765 31.262 29.460 0.062 0.000 1.251 239 W HN 1.079 nan 8.180 nan 0.000 0.597 240 G N 1.671 110.562 108.800 0.152 0.000 2.614 240 G HA2 0.316 4.277 3.960 0.000 0.000 0.239 240 G HA3 0.316 4.277 3.960 0.000 0.000 0.239 240 G C -0.696 173.862 174.900 -0.570 0.000 1.240 240 G CA -0.360 44.431 45.100 -0.515 0.000 0.842 240 G HN 0.490 nan 8.290 nan 0.000 0.584 241 R N 0.342 120.288 120.500 -0.923 0.000 2.535 241 R HA 0.495 4.835 4.340 0.000 0.000 0.274 241 R C 0.674 176.787 176.300 -0.312 0.000 1.090 241 R CA -0.206 55.622 56.100 -0.454 0.000 0.930 241 R CB 1.165 31.293 30.300 -0.287 0.000 1.223 241 R HN 0.559 nan 8.270 nan 0.000 0.441 242 A N 2.634 125.368 122.820 -0.144 0.000 2.125 242 A HA -0.014 4.306 4.320 0.000 0.000 0.219 242 A C 0.211 177.794 177.584 -0.002 0.000 1.156 242 A CA 1.432 53.430 52.037 -0.066 0.000 0.671 242 A CB -0.647 18.328 19.000 -0.041 0.000 0.794 242 A HN 0.970 nan 8.150 nan 0.000 0.459 243 D N 0.000 120.415 120.400 0.025 0.000 6.856 243 D HA 0.000 4.640 4.640 0.000 0.000 0.175 243 D CA 0.000 54.052 54.000 0.087 0.000 0.868 243 D CB 0.000 40.896 40.800 0.161 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683