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 3g1t_1_A DATA FIRST_RESID 5 DATA SEQUENCE YQPKQDLLQN RIILVTGASD GIGREAALTY ARYGATVILL GRNEEKLRRV DATA SEQUENCE AQHIADEQHV QPQWFTLDLL TCTAEECRQV ADRIAAHYPR LDGVLHNAGL DATA SEQUENCE LGEIGPMSEQ DPQIWQDVMQ VNVNATFMLT QALLPLLLKS DAGSLVFTSS DATA SEQUENCE SVGRQGRANW GAYATSKFAT EGMMQVLADE YQNRSLRVNC INPGGTRTSM DATA SEQUENCE RASAFPTEDP QKLKTPADIM PLYLWLMGDD SRRKTGMTFD AQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.903 175.900 0.006 0.000 1.272 5 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 5 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 6 Q N 7.407 127.025 119.800 -0.303 0.000 3.064 6 Q HA 0.379 4.717 4.340 -0.002 0.000 0.258 6 Q C -2.623 173.169 176.000 -0.347 0.000 0.972 6 Q CA -1.854 53.789 55.803 -0.266 0.000 0.761 6 Q CB 1.737 30.424 28.738 -0.086 0.000 1.281 6 Q HN 0.400 nan 8.270 nan 0.000 0.455 7 P HA 0.144 nan 4.420 nan 0.000 0.274 7 P C -0.218 177.076 177.300 -0.010 0.000 1.237 7 P CA -0.419 62.472 63.100 -0.349 0.000 0.793 7 P CB 1.291 32.715 31.700 -0.459 0.000 0.977 8 K N 0.812 121.229 120.400 0.030 0.000 2.494 8 K HA -0.084 4.234 4.320 -0.002 0.000 0.273 8 K C 1.186 177.880 176.600 0.156 0.000 0.970 8 K CA 0.117 56.446 56.287 0.069 0.000 0.963 8 K CB 0.167 32.693 32.500 0.042 0.000 0.913 8 K HN 0.380 nan 8.250 nan 0.000 0.502 9 Q N 1.545 121.350 119.800 0.008 0.000 2.364 9 Q HA -0.138 4.201 4.340 -0.002 0.000 0.207 9 Q C 0.328 176.282 176.000 -0.076 0.000 0.970 9 Q CA 1.582 57.266 55.803 -0.200 0.000 0.888 9 Q CB 0.072 28.663 28.738 -0.244 0.000 0.951 9 Q HN 0.570 nan 8.270 nan 0.000 0.469 10 D N -1.575 118.846 120.400 0.036 0.000 2.463 10 D HA -0.043 4.596 4.640 -0.002 0.000 0.224 10 D C 1.255 177.612 176.300 0.095 0.000 1.174 10 D CA -0.255 53.777 54.000 0.052 0.000 0.829 10 D CB -0.335 40.476 40.800 0.019 0.000 0.993 10 D HN 0.189 nan 8.370 nan 0.000 0.497 11 L N 0.186 121.514 121.223 0.174 0.000 2.034 11 L HA -0.157 4.181 4.340 -0.002 0.000 0.217 11 L C 1.485 178.399 176.870 0.073 0.000 1.077 11 L CA 1.863 56.781 54.840 0.129 0.000 0.769 11 L CB -0.198 41.951 42.059 0.149 0.000 0.890 11 L HN 0.210 nan 8.230 nan 0.000 0.435 12 L N -0.800 120.482 121.223 0.098 0.000 2.741 12 L HA 0.191 4.529 4.340 -0.002 0.000 0.237 12 L C 0.367 177.247 176.870 0.017 0.000 1.178 12 L CA -0.517 54.337 54.840 0.022 0.000 0.973 12 L CB -0.170 41.896 42.059 0.011 0.000 1.255 12 L HN 0.248 nan 8.230 nan 0.000 0.498 13 Q N 1.718 121.536 119.800 0.031 0.000 2.263 13 Q HA -0.074 4.264 4.340 -0.002 0.000 0.289 13 Q C 0.687 176.691 176.000 0.006 0.000 1.061 13 Q CA 0.778 56.594 55.803 0.022 0.000 0.927 13 Q CB 0.138 28.889 28.738 0.020 0.000 1.154 13 Q HN 0.257 nan 8.270 nan 0.000 0.378 14 N N 1.967 120.671 118.700 0.008 0.000 2.863 14 N HA -0.222 4.516 4.740 -0.002 0.000 0.245 14 N C -1.077 174.422 175.510 -0.019 0.000 1.001 14 N CA 1.171 54.224 53.050 0.004 0.000 0.901 14 N CB -0.904 37.589 38.487 0.011 0.000 1.124 14 N HN 0.639 nan 8.380 nan 0.000 0.582 15 R N 0.671 121.146 120.500 -0.042 0.000 2.357 15 R HA 0.477 4.816 4.340 -0.002 0.000 0.296 15 R C 0.470 176.705 176.300 -0.109 0.000 1.052 15 R CA -0.361 55.690 56.100 -0.082 0.000 0.988 15 R CB 0.953 31.187 30.300 -0.109 0.000 1.025 15 R HN 0.136 nan 8.270 nan 0.000 0.469 16 I N 5.030 125.516 120.570 -0.140 0.000 2.304 16 I HA 0.310 4.478 4.170 -0.002 0.000 0.291 16 I C -0.062 175.928 176.117 -0.210 0.000 1.018 16 I CA -0.160 61.010 61.300 -0.217 0.000 1.260 16 I CB 0.702 38.524 38.000 -0.296 0.000 1.390 16 I HN 0.371 nan 8.210 nan 0.000 0.475 17 I N 6.999 127.461 120.570 -0.180 0.000 2.499 17 I HA 0.280 4.448 4.170 -0.002 0.000 0.288 17 I C -0.741 175.327 176.117 -0.082 0.000 1.048 17 I CA -0.865 60.345 61.300 -0.150 0.000 1.062 17 I CB 2.282 40.173 38.000 -0.181 0.000 1.238 17 I HN 0.360 nan 8.210 nan 0.000 0.426 18 L N 8.293 129.460 121.223 -0.094 0.000 2.290 18 L HA 0.517 4.856 4.340 -0.002 0.000 0.284 18 L C -0.740 176.117 176.870 -0.021 0.000 1.078 18 L CA 0.039 54.850 54.840 -0.048 0.000 0.815 18 L CB 1.278 43.281 42.059 -0.092 0.000 1.162 18 L HN 0.359 nan 8.230 nan 0.000 0.435 19 V N 4.577 124.517 119.914 0.044 0.000 2.407 19 V HA 0.445 4.563 4.120 -0.002 0.000 0.291 19 V C 0.295 176.423 176.094 0.056 0.000 1.018 19 V CA -0.302 62.033 62.300 0.059 0.000 0.842 19 V CB 1.594 33.473 31.823 0.092 0.000 0.996 19 V HN 0.937 nan 8.190 nan 0.000 0.426 20 T N 0.983 115.564 114.554 0.044 0.000 2.874 20 T HA 0.581 4.929 4.350 -0.002 0.000 0.281 20 T C 1.077 175.829 174.700 0.087 0.000 0.994 20 T CA 0.335 62.486 62.100 0.084 0.000 1.015 20 T CB 1.466 70.410 68.868 0.127 0.000 1.028 20 T HN 1.936 nan 8.240 nan 0.000 0.523 21 G N 0.157 109.011 108.800 0.089 0.000 2.249 21 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.273 21 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.273 21 G C 0.791 175.713 174.900 0.037 0.000 1.036 21 G CA 0.158 45.300 45.100 0.070 0.000 0.824 21 G HN 1.524 nan 8.290 nan 0.000 0.504 22 A N -0.618 122.222 122.820 0.033 0.000 2.238 22 A HA 0.500 4.819 4.320 -0.002 0.000 0.208 22 A C 2.344 179.914 177.584 -0.024 0.000 1.177 22 A CA 1.814 53.853 52.037 0.004 0.000 0.804 22 A CB -0.150 18.863 19.000 0.023 0.000 0.823 22 A HN 0.714 nan 8.150 nan 0.000 0.482 23 S N 0.136 115.823 115.700 -0.021 0.000 2.406 23 S HA 0.016 4.485 4.470 -0.002 0.000 0.228 23 S C 0.454 175.031 174.600 -0.038 0.000 1.020 23 S CA 1.137 59.311 58.200 -0.043 0.000 0.965 23 S CB -0.167 63.011 63.200 -0.036 0.000 0.798 23 S HN 0.933 nan 8.310 nan 0.000 0.488 24 D N -2.823 117.560 120.400 -0.027 0.000 2.768 24 D HA 0.544 5.183 4.640 -0.002 0.000 0.327 24 D C 0.424 176.706 176.300 -0.030 0.000 1.302 24 D CA -0.125 53.859 54.000 -0.027 0.000 0.897 24 D CB 0.068 40.858 40.800 -0.017 0.000 1.420 24 D HN 0.142 nan 8.370 nan 0.000 0.494 25 G N -0.252 108.528 108.800 -0.032 0.000 2.566 25 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.280 25 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.280 25 G C 0.993 175.848 174.900 -0.075 0.000 1.225 25 G CA 0.419 45.498 45.100 -0.036 0.000 0.966 25 G HN 0.767 nan 8.290 nan 0.000 0.560 26 I N 1.898 122.421 120.570 -0.079 0.000 2.315 26 I HA -0.010 4.159 4.170 -0.002 0.000 0.248 26 I C 3.036 179.035 176.117 -0.197 0.000 1.117 26 I CA 1.717 62.915 61.300 -0.170 0.000 1.404 26 I CB -0.681 37.239 38.000 -0.133 0.000 1.071 26 I HN 0.644 nan 8.210 nan 0.000 0.419 27 G N 0.797 109.541 108.800 -0.093 0.000 2.433 27 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.216 27 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.216 27 G C 1.755 176.592 174.900 -0.104 0.000 1.186 27 G CA 0.775 45.833 45.100 -0.070 0.000 0.779 27 G HN 0.289 nan 8.290 nan 0.000 0.543 28 R N 0.360 120.805 120.500 -0.092 0.000 2.091 28 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 28 R C 2.401 178.605 176.300 -0.160 0.000 1.136 28 R CA 1.929 57.966 56.100 -0.106 0.000 0.959 28 R CB -0.346 29.907 30.300 -0.078 0.000 0.856 28 R HN 0.346 nan 8.270 nan 0.000 0.437 29 E N 0.310 120.400 120.200 -0.183 0.000 2.058 29 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 29 E C 1.735 178.144 176.600 -0.317 0.000 0.997 29 E CA 1.920 58.185 56.400 -0.226 0.000 0.801 29 E CB -0.258 29.303 29.700 -0.232 0.000 0.746 29 E HN 0.488 nan 8.360 nan 0.000 0.450 30 A N 0.471 123.039 122.820 -0.419 0.000 1.930 30 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 30 A C 2.397 179.601 177.584 -0.633 0.000 1.175 30 A CA 1.891 53.511 52.037 -0.695 0.000 0.627 30 A CB -0.925 17.666 19.000 -0.682 0.000 0.815 30 A HN 0.363 nan 8.150 nan 0.000 0.443 31 A N 0.033 122.675 122.820 -0.297 0.000 1.865 31 A HA -0.101 4.217 4.320 -0.002 0.000 0.217 31 A C 2.181 179.706 177.584 -0.100 0.000 1.191 31 A CA 1.580 53.548 52.037 -0.115 0.000 0.623 31 A CB -0.736 18.231 19.000 -0.055 0.000 0.826 31 A HN 0.471 nan 8.150 nan 0.000 0.444 32 L N -0.713 120.413 121.223 -0.163 0.000 1.990 32 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 32 L C 2.874 179.695 176.870 -0.082 0.000 1.072 32 L CA 2.029 56.769 54.840 -0.168 0.000 0.755 32 L CB -1.023 40.886 42.059 -0.251 0.000 0.889 32 L HN 0.402 nan 8.230 nan 0.000 0.432 33 T N -1.552 112.941 114.554 -0.101 0.000 2.737 33 T HA -0.180 4.168 4.350 -0.002 0.000 0.265 33 T C 1.778 176.609 174.700 0.219 0.000 1.038 33 T CA 1.218 63.335 62.100 0.029 0.000 1.144 33 T CB -0.344 68.473 68.868 -0.085 0.000 0.866 33 T HN 0.143 nan 8.240 nan 0.000 0.434 34 Y N 1.780 122.122 120.300 0.071 0.000 2.165 34 Y HA 0.012 4.560 4.550 -0.002 0.000 0.286 34 Y C 2.818 178.768 175.900 0.084 0.000 1.155 34 Y CA 0.016 58.163 58.100 0.079 0.000 1.164 34 Y CB -1.476 37.001 38.460 0.027 0.000 0.978 34 Y HN 0.215 nan 8.280 nan 0.000 0.513 35 A N 0.340 123.277 122.820 0.195 0.000 1.908 35 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 35 A C 2.343 179.973 177.584 0.076 0.000 1.181 35 A CA 1.809 53.905 52.037 0.100 0.000 0.627 35 A CB -0.656 18.368 19.000 0.040 0.000 0.818 35 A HN 0.426 nan 8.150 nan 0.000 0.445 36 R N -2.143 118.403 120.500 0.078 0.000 2.152 36 R HA -0.098 4.240 4.340 -0.002 0.000 0.232 36 R C 0.635 176.874 176.300 -0.101 0.000 1.117 36 R CA 1.281 57.377 56.100 -0.006 0.000 0.981 36 R CB -0.299 29.992 30.300 -0.014 0.000 0.870 36 R HN 0.678 nan 8.270 nan 0.000 0.451 37 Y N -0.484 119.846 120.300 0.050 0.000 2.583 37 Y HA 0.206 4.754 4.550 -0.003 0.000 0.294 37 Y C 1.336 177.254 175.900 0.030 0.000 1.170 37 Y CA 0.279 58.406 58.100 0.044 0.000 1.265 37 Y CB 0.844 39.347 38.460 0.072 0.000 1.119 37 Y HN 0.240 nan 8.280 nan 0.000 0.522 38 G N -0.352 108.503 108.800 0.092 0.000 2.175 38 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 38 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 38 G C 0.483 175.414 174.900 0.052 0.000 0.982 38 G CA -0.156 44.977 45.100 0.055 0.000 0.641 38 G HN 0.615 nan 8.290 nan 0.000 0.527 39 A N 0.085 122.949 122.820 0.073 0.000 2.466 39 A HA 0.593 4.912 4.320 -0.002 0.000 0.238 39 A C 0.749 178.349 177.584 0.026 0.000 1.074 39 A CA 1.315 53.371 52.037 0.032 0.000 0.774 39 A CB 0.299 19.319 19.000 0.033 0.000 1.015 39 A HN 0.787 nan 8.150 nan 0.000 0.498 40 T N 2.365 116.912 114.554 -0.011 0.000 2.747 40 T HA 0.427 4.775 4.350 -0.002 0.000 0.301 40 T C -0.125 174.542 174.700 -0.056 0.000 0.952 40 T CA -0.111 61.979 62.100 -0.016 0.000 0.983 40 T CB 0.090 68.944 68.868 -0.023 0.000 0.930 40 T HN 0.399 nan 8.240 nan 0.000 0.494 41 V N 5.521 125.440 119.914 0.008 0.000 2.539 41 V HA 0.520 4.639 4.120 -0.002 0.000 0.292 41 V C 0.109 176.224 176.094 0.034 0.000 1.045 41 V CA -0.789 61.530 62.300 0.032 0.000 0.945 41 V CB 1.558 33.434 31.823 0.088 0.000 0.993 41 V HN 0.747 nan 8.190 nan 0.000 0.464 42 I N 5.059 125.655 120.570 0.043 0.000 2.436 42 I HA 0.447 4.616 4.170 -0.002 0.000 0.289 42 I C -0.671 175.548 176.117 0.170 0.000 1.010 42 I CA -0.389 60.986 61.300 0.126 0.000 1.098 42 I CB 1.702 39.781 38.000 0.132 0.000 1.266 42 I HN 0.317 nan 8.210 nan 0.000 0.434 43 L N 6.744 128.106 121.223 0.232 0.000 2.309 43 L HA 0.627 4.966 4.340 -0.002 0.000 0.282 43 L C -0.668 176.381 176.870 0.298 0.000 1.036 43 L CA -0.618 54.351 54.840 0.215 0.000 0.806 43 L CB 1.812 43.987 42.059 0.195 0.000 1.220 43 L HN 0.474 nan 8.230 nan 0.000 0.429 44 L N 1.975 123.331 121.223 0.221 0.000 2.386 44 L HA 0.953 5.292 4.340 -0.002 0.000 0.271 44 L C -0.279 176.684 176.870 0.154 0.000 0.993 44 L CA 0.019 55.002 54.840 0.239 0.000 0.819 44 L CB 1.958 44.138 42.059 0.202 0.000 1.294 44 L HN 0.735 nan 8.230 nan 0.000 0.414 45 G N 2.909 111.801 108.800 0.153 0.000 2.548 45 G HA2 0.277 4.236 3.960 -0.002 0.000 0.301 45 G HA3 0.277 4.236 3.960 -0.002 0.000 0.301 45 G C -0.466 174.490 174.900 0.093 0.000 1.349 45 G CA -0.573 44.584 45.100 0.094 0.000 0.792 45 G HN 0.597 nan 8.290 nan 0.000 0.481 46 R N -0.655 119.881 120.500 0.061 0.000 2.052 46 R HA 0.083 4.422 4.340 -0.002 0.000 0.226 46 R C 0.740 177.065 176.300 0.042 0.000 1.145 46 R CA 0.875 57.009 56.100 0.056 0.000 0.952 46 R CB -0.206 30.120 30.300 0.044 0.000 0.847 46 R HN 0.441 nan 8.270 nan 0.000 0.431 47 N N 1.023 119.728 118.700 0.009 0.000 2.420 47 N HA -0.042 4.697 4.740 -0.002 0.000 0.249 47 N C 0.407 175.877 175.510 -0.066 0.000 1.033 47 N CA -0.029 53.011 53.050 -0.016 0.000 0.944 47 N CB 1.151 39.621 38.487 -0.029 0.000 1.113 47 N HN 0.134 nan 8.380 nan 0.000 0.502 48 E N 2.631 122.812 120.200 -0.030 0.000 2.065 48 E HA -0.310 4.039 4.350 -0.002 0.000 0.201 48 E C 0.671 177.137 176.600 -0.224 0.000 1.016 48 E CA 1.485 57.847 56.400 -0.063 0.000 0.818 48 E CB 0.131 29.879 29.700 0.081 0.000 0.749 48 E HN 0.623 nan 8.360 nan 0.000 0.453 49 E N 0.397 120.517 120.200 -0.134 0.000 2.106 49 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 49 E C 2.048 178.520 176.600 -0.213 0.000 0.984 49 E CA 0.763 57.069 56.400 -0.156 0.000 0.806 49 E CB -0.080 29.575 29.700 -0.075 0.000 0.750 49 E HN 0.304 nan 8.360 nan 0.000 0.458 50 K N 0.485 120.777 120.400 -0.180 0.000 2.097 50 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 50 K C 2.366 178.816 176.600 -0.249 0.000 1.049 50 K CA 0.588 56.776 56.287 -0.164 0.000 0.933 50 K CB -0.154 32.284 32.500 -0.104 0.000 0.717 50 K HN 0.145 nan 8.250 nan 0.000 0.442 51 L N 0.371 121.363 121.223 -0.384 0.000 2.056 51 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 51 L C 2.744 179.097 176.870 -0.861 0.000 1.078 51 L CA 0.994 55.495 54.840 -0.566 0.000 0.749 51 L CB -0.356 41.258 42.059 -0.742 0.000 0.901 51 L HN 0.167 nan 8.230 nan 0.000 0.433 52 R N 0.537 120.376 120.500 -1.101 0.000 2.105 52 R HA -0.221 4.117 4.340 -0.002 0.000 0.239 52 R C 2.471 178.520 176.300 -0.417 0.000 1.135 52 R CA 1.661 57.115 56.100 -1.077 0.000 0.967 52 R CB -0.171 29.771 30.300 -0.598 0.000 0.861 52 R HN 0.245 nan 8.270 nan 0.000 0.442 53 R N 0.060 120.390 120.500 -0.284 0.000 2.075 53 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 53 R C 1.934 178.197 176.300 -0.063 0.000 1.126 53 R CA 1.562 57.586 56.100 -0.127 0.000 0.963 53 R CB -0.107 30.135 30.300 -0.097 0.000 0.858 53 R HN 0.143 nan 8.270 nan 0.000 0.435 54 V N 1.169 121.023 119.914 -0.101 0.000 2.379 54 V HA -0.146 3.972 4.120 -0.002 0.000 0.245 54 V C 2.529 178.619 176.094 -0.007 0.000 1.044 54 V CA 1.789 64.066 62.300 -0.039 0.000 1.036 54 V CB -0.628 31.151 31.823 -0.072 0.000 0.664 54 V HN 0.550 nan 8.190 nan 0.000 0.453 55 A N -0.720 122.083 122.820 -0.030 0.000 1.933 55 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 55 A C 2.184 179.828 177.584 0.101 0.000 1.175 55 A CA 1.627 53.718 52.037 0.091 0.000 0.628 55 A CB -0.406 18.765 19.000 0.285 0.000 0.814 55 A HN 0.595 nan 8.150 nan 0.000 0.444 56 Q N -1.297 118.544 119.800 0.069 0.000 2.119 56 Q HA -0.202 4.137 4.340 -0.002 0.000 0.201 56 Q C 1.965 178.021 176.000 0.092 0.000 0.972 56 Q CA 1.612 57.459 55.803 0.074 0.000 0.847 56 Q CB -0.405 28.355 28.738 0.038 0.000 0.903 56 Q HN 0.986 nan 8.270 nan 0.000 0.433 57 H N 0.410 119.464 119.070 -0.027 0.000 2.321 57 H HA -0.060 4.494 4.556 -0.002 0.000 0.300 57 H C 2.107 177.411 175.328 -0.040 0.000 1.087 57 H CA 1.036 57.062 56.048 -0.036 0.000 1.319 57 H CB 0.148 29.884 29.762 -0.042 0.000 1.379 57 H HN 0.117 nan 8.280 nan 0.000 0.501 58 I N 0.647 121.262 120.570 0.074 0.000 2.252 58 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 58 I C 2.859 178.975 176.117 -0.001 0.000 1.102 58 I CA 0.879 62.177 61.300 -0.004 0.000 1.385 58 I CB -0.325 37.670 38.000 -0.009 0.000 1.064 58 I HN 0.391 nan 8.210 nan 0.000 0.414 59 A N 0.538 123.375 122.820 0.027 0.000 1.908 59 A HA -0.256 4.062 4.320 -0.002 0.000 0.218 59 A C 1.916 179.465 177.584 -0.058 0.000 1.181 59 A CA 2.136 54.179 52.037 0.009 0.000 0.627 59 A CB -0.644 18.389 19.000 0.054 0.000 0.818 59 A HN 0.352 nan 8.150 nan 0.000 0.445 60 D N -0.485 119.900 120.400 -0.025 0.000 2.221 60 D HA -0.119 4.520 4.640 -0.002 0.000 0.204 60 D C 1.836 178.019 176.300 -0.196 0.000 0.982 60 D CA 1.453 55.415 54.000 -0.064 0.000 0.857 60 D CB -0.180 40.613 40.800 -0.013 0.000 0.934 60 D HN 0.707 nan 8.370 nan 0.000 0.475 61 E N -0.586 119.515 120.200 -0.165 0.000 2.201 61 E HA 0.011 4.360 4.350 -0.002 0.000 0.193 61 E C 1.766 178.152 176.600 -0.355 0.000 0.957 61 E CA 0.350 56.626 56.400 -0.207 0.000 0.858 61 E CB 0.330 29.997 29.700 -0.056 0.000 0.816 61 E HN 0.065 nan 8.360 nan 0.000 0.475 62 Q N -0.618 119.015 119.800 -0.278 0.000 2.378 62 Q HA 0.067 4.405 4.340 -0.002 0.000 0.216 62 Q C -0.042 175.920 176.000 -0.064 0.000 0.892 62 Q CA 0.448 56.165 55.803 -0.144 0.000 0.931 62 Q CB 0.589 29.305 28.738 -0.037 0.000 1.086 62 Q HN 0.375 nan 8.270 nan 0.000 0.528 63 H N -1.849 117.237 119.070 0.027 0.000 3.428 63 H HA -0.101 4.453 4.556 -0.003 0.000 0.204 63 H C -0.582 174.758 175.328 0.021 0.000 1.078 63 H CA 0.830 56.891 56.048 0.022 0.000 1.183 63 H CB -1.958 27.813 29.762 0.014 0.000 1.132 63 H HN 0.010 nan 8.280 nan 0.000 0.323 64 V N 1.339 121.307 119.914 0.089 0.000 2.483 64 V HA 0.215 4.333 4.120 -0.002 0.000 0.297 64 V C 0.587 176.712 176.094 0.052 0.000 1.027 64 V CA -0.743 61.596 62.300 0.064 0.000 0.855 64 V CB 2.437 34.294 31.823 0.057 0.000 0.995 64 V HN 0.181 nan 8.190 nan 0.000 0.424 65 Q N 5.113 124.941 119.800 0.048 0.000 2.293 65 Q HA 0.298 4.637 4.340 -0.002 0.000 0.263 65 Q C -2.292 173.744 176.000 0.059 0.000 1.002 65 Q CA -1.427 54.416 55.803 0.066 0.000 0.910 65 Q CB 1.119 29.903 28.738 0.078 0.000 1.185 65 Q HN 0.515 nan 8.270 nan 0.000 0.401 66 P HA -0.069 nan 4.420 nan 0.000 0.267 66 P C -1.009 176.342 177.300 0.086 0.000 1.200 66 P CA 0.237 63.402 63.100 0.108 0.000 0.772 66 P CB 0.536 32.320 31.700 0.140 0.000 0.855 67 Q N 1.038 120.856 119.800 0.030 0.000 2.299 67 Q HA 0.372 4.711 4.340 -0.002 0.000 0.246 67 Q C -0.666 175.301 176.000 -0.054 0.000 0.935 67 Q CA -0.112 55.597 55.803 -0.157 0.000 0.887 67 Q CB 0.692 29.335 28.738 -0.158 0.000 1.223 67 Q HN 0.521 nan 8.270 nan 0.000 0.439 68 W N 1.279 122.394 121.300 -0.308 0.000 2.975 68 W HA 0.744 5.404 4.660 -0.000 0.000 0.342 68 W C -1.985 174.168 176.519 -0.610 0.000 1.168 68 W CA -1.083 56.109 57.345 -0.256 0.000 1.141 68 W CB 0.702 30.106 29.460 -0.093 0.000 1.445 68 W HN 0.342 nan 8.180 nan 0.000 0.560 69 F N 1.354 121.527 119.950 0.373 0.000 2.569 69 F HA 0.521 5.046 4.527 -0.003 0.000 0.312 69 F C 0.310 176.275 175.800 0.275 0.000 1.109 69 F CA -1.118 57.031 58.000 0.247 0.000 0.919 69 F CB 2.494 41.579 39.000 0.141 0.000 1.211 69 F HN 0.483 nan 8.300 nan 0.000 0.446 70 T N 1.410 116.211 114.554 0.411 0.000 2.771 70 T HA 0.713 5.062 4.350 -0.002 0.000 0.291 70 T C -1.015 173.822 174.700 0.228 0.000 0.954 70 T CA -0.550 61.714 62.100 0.273 0.000 1.045 70 T CB 1.370 70.367 68.868 0.214 0.000 0.917 70 T HN 0.517 nan 8.240 nan 0.000 0.484 71 L N 2.328 123.655 121.223 0.174 0.000 2.505 71 L HA 0.517 4.855 4.340 -0.002 0.000 0.266 71 L C -1.613 175.317 176.870 0.099 0.000 0.954 71 L CA -0.447 54.468 54.840 0.125 0.000 0.852 71 L CB 2.308 44.432 42.059 0.108 0.000 1.282 71 L HN 0.722 nan 8.230 nan 0.000 0.403 72 D N 4.528 124.977 120.400 0.082 0.000 2.412 72 D HA 0.261 4.900 4.640 -0.002 0.000 0.224 72 D C 0.987 177.325 176.300 0.065 0.000 1.093 72 D CA -0.101 53.941 54.000 0.070 0.000 0.850 72 D CB 1.140 41.977 40.800 0.062 0.000 1.046 72 D HN 0.649 nan 8.370 nan 0.000 0.507 73 L N 3.352 124.616 121.223 0.068 0.000 2.201 73 L HA -0.142 4.196 4.340 -0.002 0.000 0.212 73 L C 2.134 179.039 176.870 0.059 0.000 1.105 73 L CA 0.334 55.213 54.840 0.065 0.000 0.775 73 L CB -0.161 41.942 42.059 0.074 0.000 0.913 73 L HN 0.415 nan 8.230 nan 0.000 0.440 74 L N 0.093 121.351 121.223 0.058 0.000 2.083 74 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 74 L C 2.350 179.251 176.870 0.051 0.000 1.083 74 L CA 2.445 57.317 54.840 0.054 0.000 0.752 74 L CB -0.489 41.601 42.059 0.051 0.000 0.899 74 L HN 0.415 nan 8.230 nan 0.000 0.433 75 T N -4.654 109.930 114.554 0.050 0.000 3.003 75 T HA 0.132 4.480 4.350 -0.002 0.000 0.261 75 T C 0.828 175.555 174.700 0.044 0.000 1.003 75 T CA 0.065 62.193 62.100 0.046 0.000 0.917 75 T CB -1.399 67.495 68.868 0.044 0.000 1.084 75 T HN 0.412 nan 8.240 nan 0.000 0.522 76 C N 3.693 123.020 119.300 0.045 0.000 2.676 76 C HA 0.702 5.160 4.460 -0.002 0.000 0.416 76 C C 1.070 176.079 174.990 0.033 0.000 1.299 76 C CA -0.416 58.626 59.018 0.039 0.000 2.048 76 C CB -0.237 27.525 27.740 0.038 0.000 2.713 76 C HN 0.620 nan 8.230 nan 0.000 0.624 77 T N 0.391 114.960 114.554 0.025 0.000 2.934 77 T HA 0.590 4.939 4.350 -0.002 0.000 0.283 77 T C 1.111 175.813 174.700 0.003 0.000 1.005 77 T CA -0.057 62.056 62.100 0.020 0.000 1.041 77 T CB 1.435 70.315 68.868 0.021 0.000 1.042 77 T HN 1.505 nan 8.240 nan 0.000 0.505 78 A N 0.900 123.719 122.820 -0.001 0.000 1.903 78 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 78 A C 2.230 179.798 177.584 -0.028 0.000 1.191 78 A CA 2.400 54.420 52.037 -0.029 0.000 0.638 78 A CB -1.333 17.657 19.000 -0.017 0.000 0.823 78 A HN 0.989 nan 8.150 nan 0.000 0.451 79 E N 0.080 120.274 120.200 -0.010 0.000 2.077 79 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 79 E C 1.877 178.471 176.600 -0.010 0.000 0.989 79 E CA 1.835 58.230 56.400 -0.009 0.000 0.800 79 E CB -0.351 29.350 29.700 0.002 0.000 0.746 79 E HN 0.727 nan 8.360 nan 0.000 0.452 80 E N -0.804 119.395 120.200 -0.002 0.000 2.110 80 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 80 E C 2.217 178.805 176.600 -0.021 0.000 0.988 80 E CA 1.281 57.682 56.400 0.001 0.000 0.804 80 E CB -0.188 29.523 29.700 0.018 0.000 0.745 80 E HN 0.363 nan 8.360 nan 0.000 0.458 81 C N 0.635 119.915 119.300 -0.034 0.000 2.429 81 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 81 C C 2.449 177.391 174.990 -0.079 0.000 1.262 81 C CA 0.237 59.218 59.018 -0.062 0.000 1.733 81 C CB -0.763 26.932 27.740 -0.074 0.000 2.010 81 C HN 0.367 nan 8.230 nan 0.000 0.483 82 R N 0.906 121.369 120.500 -0.063 0.000 2.096 82 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 82 R C 2.087 178.353 176.300 -0.058 0.000 1.127 82 R CA 1.264 57.329 56.100 -0.059 0.000 0.968 82 R CB -0.837 29.438 30.300 -0.041 0.000 0.861 82 R HN 0.690 nan 8.270 nan 0.000 0.440 83 Q N -0.051 119.722 119.800 -0.046 0.000 2.124 83 Q HA -0.088 4.250 4.340 -0.002 0.000 0.202 83 Q C 2.162 178.119 176.000 -0.072 0.000 0.977 83 Q CA 1.436 57.218 55.803 -0.034 0.000 0.850 83 Q CB -0.097 28.640 28.738 -0.001 0.000 0.901 83 Q HN 0.077 nan 8.270 nan 0.000 0.429 84 V N 0.827 120.655 119.914 -0.143 0.000 2.295 84 V HA -0.289 3.829 4.120 -0.002 0.000 0.246 84 V C 2.231 178.129 176.094 -0.326 0.000 1.049 84 V CA 1.844 63.930 62.300 -0.357 0.000 1.024 84 V CB -1.007 30.561 31.823 -0.424 0.000 0.648 84 V HN 0.422 nan 8.190 nan 0.000 0.447 85 A N -0.178 122.527 122.820 -0.190 0.000 1.902 85 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 85 A C 1.987 179.522 177.584 -0.081 0.000 1.181 85 A CA 1.983 53.941 52.037 -0.131 0.000 0.623 85 A CB -0.614 18.330 19.000 -0.094 0.000 0.818 85 A HN 0.527 nan 8.150 nan 0.000 0.443 86 D N -0.497 119.862 120.400 -0.068 0.000 2.117 86 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 86 D C 2.192 178.475 176.300 -0.029 0.000 0.987 86 D CA 1.105 55.081 54.000 -0.041 0.000 0.829 86 D CB -0.296 40.484 40.800 -0.034 0.000 0.961 86 D HN 0.434 nan 8.370 nan 0.000 0.460 87 R N -0.084 120.409 120.500 -0.013 0.000 2.115 87 R HA 0.041 4.379 4.340 -0.002 0.000 0.230 87 R C 2.452 178.852 176.300 0.167 0.000 1.111 87 R CA 0.511 56.661 56.100 0.084 0.000 0.976 87 R CB -0.122 30.336 30.300 0.262 0.000 0.870 87 R HN 0.235 nan 8.270 nan 0.000 0.445 88 I N 0.409 121.049 120.570 0.116 0.000 2.252 88 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 88 I C 2.475 178.715 176.117 0.204 0.000 1.102 88 I CA 1.131 62.585 61.300 0.256 0.000 1.385 88 I CB -0.318 37.752 38.000 0.116 0.000 1.064 88 I HN 0.155 nan 8.210 nan 0.000 0.414 89 A N 0.599 123.462 122.820 0.072 0.000 2.070 89 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 89 A C 2.422 180.003 177.584 -0.005 0.000 1.159 89 A CA 1.739 53.800 52.037 0.041 0.000 0.656 89 A CB -0.633 18.369 19.000 0.003 0.000 0.800 89 A HN 0.447 nan 8.150 nan 0.000 0.453 90 A N -2.093 120.684 122.820 -0.071 0.000 2.072 90 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 90 A C 1.891 179.301 177.584 -0.289 0.000 1.156 90 A CA 1.159 53.076 52.037 -0.201 0.000 0.701 90 A CB -0.447 18.377 19.000 -0.294 0.000 0.816 90 A HN 0.588 nan 8.150 nan 0.000 0.458 91 H N -2.976 116.017 119.070 -0.128 0.000 2.654 91 H HA 0.282 4.838 4.556 0.000 0.000 0.264 91 H C -0.759 174.177 175.328 -0.653 0.000 0.954 91 H CA 0.321 56.121 56.048 -0.412 0.000 1.199 91 H CB 0.320 29.756 29.762 -0.544 0.000 1.446 91 H HN 0.495 nan 8.280 nan 0.000 0.516 92 Y N -0.004 120.364 120.300 0.114 0.000 2.524 92 Y HA 0.279 4.828 4.550 -0.002 0.000 0.347 92 Y C -1.751 174.165 175.900 0.027 0.000 1.005 92 Y CA -2.392 55.746 58.100 0.064 0.000 1.025 92 Y CB 1.880 40.377 38.460 0.062 0.000 1.275 92 Y HN -0.161 nan 8.280 nan 0.000 0.460 93 P HA 0.083 nan 4.420 nan 0.000 0.245 93 P C -0.616 176.723 177.300 0.066 0.000 1.206 93 P CA 0.649 63.804 63.100 0.091 0.000 0.781 93 P CB 0.973 32.712 31.700 0.065 0.000 0.994 94 R N -1.535 119.011 120.500 0.076 0.000 2.728 94 R HA 0.530 4.869 4.340 -0.002 0.000 0.274 94 R C -1.857 174.429 176.300 -0.023 0.000 1.032 94 R CA -0.980 55.127 56.100 0.013 0.000 0.866 94 R CB 0.318 30.614 30.300 -0.007 0.000 1.263 94 R HN -0.178 nan 8.270 nan 0.000 0.475 95 L N 1.572 122.755 121.223 -0.066 0.000 2.313 95 L HA 0.365 4.703 4.340 -0.002 0.000 0.283 95 L C 0.126 176.923 176.870 -0.123 0.000 1.013 95 L CA -0.719 54.052 54.840 -0.115 0.000 0.816 95 L CB 1.957 43.939 42.059 -0.128 0.000 1.236 95 L HN 0.742 nan 8.230 nan 0.000 0.419 96 D N 2.156 122.473 120.400 -0.139 0.000 2.323 96 D HA 0.121 4.759 4.640 -0.002 0.000 0.209 96 D C 0.688 176.880 176.300 -0.180 0.000 0.973 96 D CA 0.527 54.439 54.000 -0.147 0.000 0.874 96 D CB 1.022 41.739 40.800 -0.139 0.000 0.930 96 D HN 0.677 nan 8.370 nan 0.000 0.521 97 G N -0.439 108.244 108.800 -0.196 0.000 2.673 97 G HA2 0.470 4.428 3.960 -0.002 0.000 0.292 97 G HA3 0.470 4.428 3.960 -0.002 0.000 0.292 97 G C -1.719 173.053 174.900 -0.213 0.000 1.450 97 G CA -0.385 44.583 45.100 -0.220 0.000 0.837 97 G HN -0.072 nan 8.290 nan 0.000 0.505 98 V N 1.267 121.034 119.914 -0.245 0.000 2.524 98 V HA 0.531 4.650 4.120 -0.002 0.000 0.297 98 V C -1.056 174.828 176.094 -0.349 0.000 1.035 98 V CA -0.654 61.455 62.300 -0.318 0.000 0.867 98 V CB 1.536 33.118 31.823 -0.403 0.000 1.004 98 V HN 0.796 nan 8.190 nan 0.000 0.426 99 L N 5.123 126.202 121.223 -0.239 0.000 2.298 99 L HA 0.616 4.955 4.340 -0.002 0.000 0.284 99 L C -0.452 176.323 176.870 -0.158 0.000 1.013 99 L CA 0.017 54.787 54.840 -0.117 0.000 0.824 99 L CB 1.073 43.217 42.059 0.142 0.000 1.221 99 L HN 0.577 nan 8.230 nan 0.000 0.418 100 H N 5.567 124.604 119.070 -0.054 0.000 2.690 100 H HA 0.377 4.931 4.556 -0.003 0.000 0.289 100 H C -0.140 175.243 175.328 0.091 0.000 1.089 100 H CA -0.092 55.960 56.048 0.006 0.000 1.299 100 H CB 0.923 30.674 29.762 -0.019 0.000 1.405 100 H HN 0.679 nan 8.280 nan 0.000 0.463 101 N N 1.573 120.395 118.700 0.204 0.000 2.332 101 N HA 0.034 4.773 4.740 -0.002 0.000 0.190 101 N C 0.737 176.350 175.510 0.171 0.000 1.117 101 N CA -0.095 53.069 53.050 0.189 0.000 0.883 101 N CB 0.928 39.498 38.487 0.138 0.000 1.089 101 N HN 0.467 nan 8.380 nan 0.000 0.480 102 A N 1.069 123.988 122.820 0.165 0.000 2.561 102 A HA 0.499 4.817 4.320 -0.002 0.000 0.234 102 A C 0.713 178.388 177.584 0.152 0.000 1.055 102 A CA 0.678 52.801 52.037 0.144 0.000 0.756 102 A CB -0.002 19.079 19.000 0.136 0.000 0.986 102 A HN 0.262 nan 8.150 nan 0.000 0.505 103 G N -0.097 108.790 108.800 0.145 0.000 2.616 103 G HA2 0.530 4.488 3.960 -0.002 0.000 0.294 103 G HA3 0.530 4.488 3.960 -0.002 0.000 0.294 103 G C -1.915 173.084 174.900 0.166 0.000 1.489 103 G CA -0.625 44.578 45.100 0.172 0.000 0.836 103 G HN 0.835 nan 8.290 nan 0.000 0.527 104 L N 1.075 122.404 121.223 0.176 0.000 2.322 104 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 104 L C 1.056 178.059 176.870 0.222 0.000 1.014 104 L CA -0.821 54.106 54.840 0.146 0.000 0.815 104 L CB 1.825 43.943 42.059 0.099 0.000 1.247 104 L HN 0.584 nan 8.230 nan 0.000 0.421 105 L N 4.157 125.439 121.223 0.098 0.000 2.131 105 L HA 0.360 4.699 4.340 -0.002 0.000 0.206 105 L C 1.273 178.163 176.870 0.034 0.000 1.087 105 L CA 1.680 56.507 54.840 -0.022 0.000 0.767 105 L CB -0.773 41.182 42.059 -0.173 0.000 0.917 105 L HN 0.891 nan 8.230 nan 0.000 0.441 106 G N -0.244 108.570 108.800 0.024 0.000 2.564 106 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.273 106 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.273 106 G C -0.089 174.789 174.900 -0.036 0.000 1.242 106 G CA 0.353 45.463 45.100 0.017 0.000 0.951 106 G HN 0.581 nan 8.290 nan 0.000 0.564 107 E N -0.061 120.128 120.200 -0.019 0.000 2.227 107 E HA 0.478 4.827 4.350 -0.002 0.000 0.282 107 E C -0.171 176.352 176.600 -0.129 0.000 1.015 107 E CA -0.912 55.454 56.400 -0.058 0.000 0.823 107 E CB 0.460 30.158 29.700 -0.003 0.000 1.081 107 E HN 0.323 nan 8.360 nan 0.000 0.396 108 I N 3.846 124.280 120.570 -0.226 0.000 2.321 108 I HA 0.558 4.726 4.170 -0.002 0.000 0.291 108 I C 0.663 176.635 176.117 -0.243 0.000 0.998 108 I CA 0.158 61.242 61.300 -0.360 0.000 1.227 108 I CB 0.420 38.063 38.000 -0.594 0.000 1.368 108 I HN 0.740 nan 8.210 nan 0.000 0.466 109 G N 8.435 117.123 108.800 -0.188 0.000 2.320 109 G HA2 0.297 4.256 3.960 -0.002 0.000 0.297 109 G HA3 0.297 4.256 3.960 -0.002 0.000 0.297 109 G C -3.359 171.513 174.900 -0.047 0.000 1.344 109 G CA -0.650 44.386 45.100 -0.107 0.000 0.851 109 G HN 0.306 nan 8.290 nan 0.000 0.567 110 P HA 0.228 nan 4.420 nan 0.000 0.277 110 P C 1.062 178.377 177.300 0.025 0.000 1.240 110 P CA -0.346 62.758 63.100 0.006 0.000 0.798 110 P CB 1.003 32.702 31.700 -0.002 0.000 0.979 111 M N 1.666 121.291 119.600 0.041 0.000 2.202 111 M HA -0.135 4.344 4.480 -0.002 0.000 0.262 111 M C 1.998 178.294 176.300 -0.007 0.000 1.063 111 M CA 2.116 57.439 55.300 0.038 0.000 1.097 111 M CB -1.820 30.800 32.600 0.034 0.000 1.382 111 M HN 0.479 nan 8.290 nan 0.000 0.413 112 S N -0.434 115.260 115.700 -0.010 0.000 2.442 112 S HA -0.144 4.325 4.470 -0.002 0.000 0.236 112 S C 1.543 176.129 174.600 -0.023 0.000 1.007 112 S CA 1.268 59.455 58.200 -0.023 0.000 0.965 112 S CB -0.340 62.849 63.200 -0.017 0.000 0.773 112 S HN 0.617 nan 8.310 nan 0.000 0.504 113 E N 0.085 120.278 120.200 -0.011 0.000 2.490 113 E HA 0.152 4.501 4.350 -0.002 0.000 0.209 113 E C -0.088 176.515 176.600 0.006 0.000 0.971 113 E CA -0.277 56.117 56.400 -0.008 0.000 0.988 113 E CB 0.239 29.932 29.700 -0.010 0.000 1.029 113 E HN 0.482 nan 8.360 nan 0.000 0.496 114 Q N 1.884 121.699 119.800 0.026 0.000 2.269 114 Q HA -0.057 4.281 4.340 -0.002 0.000 0.300 114 Q C -0.456 175.581 176.000 0.062 0.000 1.070 114 Q CA 0.568 56.418 55.803 0.078 0.000 0.957 114 Q CB 0.433 29.278 28.738 0.180 0.000 1.131 114 Q HN 0.129 nan 8.270 nan 0.000 0.377 115 D N 3.980 124.425 120.400 0.076 0.000 2.417 115 D HA 0.031 4.670 4.640 -0.002 0.000 0.250 115 D C -1.672 174.689 176.300 0.102 0.000 1.166 115 D CA -1.332 52.707 54.000 0.064 0.000 0.881 115 D CB 0.972 41.808 40.800 0.060 0.000 1.164 115 D HN 0.187 nan 8.370 nan 0.000 0.467 116 P HA -0.169 nan 4.420 nan 0.000 0.217 116 P C 1.044 178.424 177.300 0.134 0.000 1.150 116 P CA 0.899 64.027 63.100 0.047 0.000 0.832 116 P CB 0.198 31.881 31.700 -0.028 0.000 0.787 117 Q N -0.369 119.491 119.800 0.100 0.000 2.046 117 Q HA -0.119 4.220 4.340 -0.002 0.000 0.200 117 Q C 1.942 178.019 176.000 0.129 0.000 0.975 117 Q CA 1.551 57.415 55.803 0.102 0.000 0.836 117 Q CB -1.073 27.704 28.738 0.065 0.000 0.896 117 Q HN 0.070 nan 8.270 nan 0.000 0.428 118 I N -0.003 120.643 120.570 0.127 0.000 2.286 118 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 118 I C 2.109 178.324 176.117 0.163 0.000 1.115 118 I CA 1.051 62.422 61.300 0.118 0.000 1.392 118 I CB -1.622 36.433 38.000 0.092 0.000 1.065 118 I HN 0.512 nan 8.210 nan 0.000 0.418 119 W N 2.256 123.573 121.300 0.029 0.000 2.355 119 W HA -0.258 4.401 4.660 -0.002 0.000 0.309 119 W C 2.395 178.937 176.519 0.038 0.000 1.206 119 W CA 1.561 58.928 57.345 0.037 0.000 1.284 119 W CB -0.620 28.855 29.460 0.025 0.000 1.145 119 W HN 0.233 nan 8.180 nan 0.000 0.502 120 Q N 0.430 120.459 119.800 0.381 0.000 2.124 120 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 120 Q C 1.854 177.917 176.000 0.105 0.000 0.977 120 Q CA 2.449 58.397 55.803 0.242 0.000 0.850 120 Q CB -0.332 28.526 28.738 0.199 0.000 0.901 120 Q HN 0.111 nan 8.270 nan 0.000 0.429 121 D N -0.863 119.591 120.400 0.090 0.000 2.117 121 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 121 D C 1.831 178.149 176.300 0.030 0.000 0.987 121 D CA 0.952 54.987 54.000 0.058 0.000 0.829 121 D CB -0.171 40.665 40.800 0.060 0.000 0.961 121 D HN 0.099 nan 8.370 nan 0.000 0.460 122 V N 1.082 120.994 119.914 -0.003 0.000 2.343 122 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 122 V C 2.456 178.503 176.094 -0.078 0.000 1.051 122 V CA 1.206 63.484 62.300 -0.037 0.000 1.036 122 V CB -0.303 31.471 31.823 -0.083 0.000 0.654 122 V HN 0.204 nan 8.190 nan 0.000 0.451 123 M N -0.737 118.786 119.600 -0.129 0.000 2.117 123 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 123 M C 2.235 178.524 176.300 -0.018 0.000 1.065 123 M CA 1.735 56.973 55.300 -0.103 0.000 1.114 123 M CB -1.206 31.347 32.600 -0.078 0.000 1.361 123 M HN 0.383 nan 8.290 nan 0.000 0.408 124 Q N 0.096 119.905 119.800 0.016 0.000 2.079 124 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 124 Q C 1.981 178.008 176.000 0.044 0.000 0.974 124 Q CA 1.583 57.412 55.803 0.043 0.000 0.840 124 Q CB -0.231 28.539 28.738 0.054 0.000 0.898 124 Q HN 0.329 nan 8.270 nan 0.000 0.430 125 V N 0.853 120.790 119.914 0.038 0.000 2.302 125 V HA -0.162 3.957 4.120 -0.002 0.000 0.243 125 V C 1.630 177.749 176.094 0.041 0.000 1.036 125 V CA 1.893 64.222 62.300 0.050 0.000 1.020 125 V CB -0.551 31.308 31.823 0.060 0.000 0.657 125 V HN 0.378 nan 8.190 nan 0.000 0.453 126 N N -0.376 118.335 118.700 0.018 0.000 2.354 126 N HA -0.036 4.702 4.740 -0.002 0.000 0.179 126 N C 1.385 176.882 175.510 -0.021 0.000 1.021 126 N CA 1.049 54.099 53.050 -0.001 0.000 0.887 126 N CB 0.185 38.644 38.487 -0.046 0.000 0.974 126 N HN 0.376 nan 8.380 nan 0.000 0.437 127 V N 0.357 120.260 119.914 -0.018 0.000 2.840 127 V HA 0.108 4.226 4.120 -0.002 0.000 0.234 127 V C 1.494 177.628 176.094 0.066 0.000 1.159 127 V CA 0.504 62.795 62.300 -0.015 0.000 1.194 127 V CB -0.258 31.536 31.823 -0.050 0.000 0.971 127 V HN 0.109 nan 8.190 nan 0.000 0.494 128 N N 1.399 120.149 118.700 0.082 0.000 2.171 128 N HA -0.019 4.720 4.740 -0.002 0.000 0.184 128 N C 1.778 177.407 175.510 0.197 0.000 1.021 128 N CA 1.618 54.774 53.050 0.177 0.000 0.854 128 N CB -0.389 38.179 38.487 0.135 0.000 0.994 128 N HN 0.465 nan 8.380 nan 0.000 0.426 129 A N 0.358 123.243 122.820 0.107 0.000 1.968 129 A HA -0.025 4.293 4.320 -0.002 0.000 0.217 129 A C 2.290 179.902 177.584 0.047 0.000 1.169 129 A CA 1.451 53.530 52.037 0.069 0.000 0.638 129 A CB -0.805 18.230 19.000 0.059 0.000 0.812 129 A HN 0.240 nan 8.150 nan 0.000 0.446 130 T N -0.481 114.100 114.554 0.046 0.000 2.777 130 T HA -0.097 4.251 4.350 -0.002 0.000 0.266 130 T C 1.584 176.303 174.700 0.033 0.000 1.040 130 T CA 1.499 63.575 62.100 -0.041 0.000 1.141 130 T CB -0.388 68.438 68.868 -0.071 0.000 0.868 130 T HN 0.555 nan 8.240 nan 0.000 0.444 131 F N 1.901 121.850 119.950 -0.002 0.000 2.069 131 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 131 F C 2.180 178.014 175.800 0.057 0.000 1.113 131 F CA 1.355 59.378 58.000 0.038 0.000 1.214 131 F CB -0.593 38.411 39.000 0.007 0.000 0.978 131 F HN 0.039 nan 8.300 nan 0.000 0.474 132 M N -0.263 119.041 119.600 -0.492 0.000 2.080 132 M HA -0.203 4.276 4.480 -0.002 0.000 0.260 132 M C 2.247 178.354 176.300 -0.321 0.000 1.068 132 M CA 1.813 56.763 55.300 -0.582 0.000 1.109 132 M CB -0.762 31.703 32.600 -0.226 0.000 1.342 132 M HN 0.403 nan 8.290 nan 0.000 0.405 133 L N 0.252 121.395 121.223 -0.132 0.000 2.012 133 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 133 L C 2.307 179.171 176.870 -0.009 0.000 1.073 133 L CA 2.088 56.907 54.840 -0.036 0.000 0.748 133 L CB -1.079 41.026 42.059 0.076 0.000 0.891 133 L HN 0.257 nan 8.230 nan 0.000 0.431 134 T N -0.780 113.803 114.554 0.048 0.000 2.684 134 T HA -0.312 4.037 4.350 -0.002 0.000 0.267 134 T C 1.741 176.437 174.700 -0.007 0.000 1.036 134 T CA 1.862 64.026 62.100 0.106 0.000 1.148 134 T CB -0.290 68.737 68.868 0.265 0.000 0.863 134 T HN 0.555 nan 8.240 nan 0.000 0.436 135 Q N 0.739 120.455 119.800 -0.139 0.000 2.084 135 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 135 Q C 2.405 178.349 176.000 -0.094 0.000 0.978 135 Q CA 1.503 57.228 55.803 -0.131 0.000 0.844 135 Q CB -0.318 28.213 28.738 -0.345 0.000 0.898 135 Q HN 0.544 nan 8.270 nan 0.000 0.426 136 A N 0.482 123.228 122.820 -0.123 0.000 2.015 136 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 136 A C 1.812 179.353 177.584 -0.071 0.000 1.163 136 A CA 0.894 52.877 52.037 -0.090 0.000 0.646 136 A CB -0.283 18.657 19.000 -0.101 0.000 0.806 136 A HN 0.459 nan 8.150 nan 0.000 0.448 137 L N -0.801 120.380 121.223 -0.070 0.000 2.592 137 L HA 0.152 4.490 4.340 -0.002 0.000 0.227 137 L C 1.898 178.722 176.870 -0.076 0.000 1.127 137 L CA -0.129 54.665 54.840 -0.077 0.000 0.884 137 L CB -0.189 41.815 42.059 -0.092 0.000 1.065 137 L HN 0.305 nan 8.230 nan 0.000 0.457 138 L N 0.516 121.705 121.223 -0.057 0.000 2.046 138 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 138 L C -0.156 176.675 176.870 -0.065 0.000 1.077 138 L CA 1.496 56.290 54.840 -0.077 0.000 0.747 138 L CB -1.435 40.619 42.059 -0.008 0.000 0.896 138 L HN 0.232 nan 8.230 nan 0.000 0.432 139 P HA -0.174 nan 4.420 nan 0.000 0.216 139 P C 1.880 179.160 177.300 -0.033 0.000 1.150 139 P CA 1.324 64.414 63.100 -0.016 0.000 0.837 139 P CB 0.114 31.811 31.700 -0.006 0.000 0.786 140 L N -1.731 119.465 121.223 -0.044 0.000 2.156 140 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 140 L C 2.328 179.157 176.870 -0.068 0.000 1.095 140 L CA 1.010 55.823 54.840 -0.044 0.000 0.770 140 L CB -0.666 41.367 42.059 -0.044 0.000 0.914 140 L HN -0.041 nan 8.230 nan 0.000 0.439 141 L N -0.779 120.384 121.223 -0.100 0.000 2.093 141 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 141 L C 2.277 179.071 176.870 -0.126 0.000 1.085 141 L CA 1.021 55.780 54.840 -0.134 0.000 0.755 141 L CB -0.240 41.707 42.059 -0.186 0.000 0.904 141 L HN 0.257 nan 8.230 nan 0.000 0.435 142 L N -0.579 120.580 121.223 -0.106 0.000 2.376 142 L HA -0.128 4.210 4.340 -0.002 0.000 0.219 142 L C 2.231 179.079 176.870 -0.036 0.000 1.133 142 L CA 0.474 55.274 54.840 -0.067 0.000 0.816 142 L CB -0.347 41.698 42.059 -0.023 0.000 0.933 142 L HN 0.151 nan 8.230 nan 0.000 0.449 143 K N -0.298 120.081 120.400 -0.036 0.000 2.365 143 K HA 0.039 4.358 4.320 -0.002 0.000 0.199 143 K C 1.093 177.675 176.600 -0.030 0.000 1.045 143 K CA 0.186 56.459 56.287 -0.023 0.000 0.962 143 K CB -0.196 32.296 32.500 -0.013 0.000 0.759 143 K HN 0.128 nan 8.250 nan 0.000 0.469 144 S N 2.355 118.024 115.700 -0.051 0.000 2.579 144 S HA -0.029 4.439 4.470 -0.002 0.000 0.275 144 S C 1.056 175.627 174.600 -0.048 0.000 1.345 144 S CA -0.395 57.770 58.200 -0.057 0.000 1.031 144 S CB 0.730 63.879 63.200 -0.086 0.000 0.892 144 S HN 0.344 nan 8.310 nan 0.000 0.529 145 D N 2.227 122.600 120.400 -0.044 0.000 2.312 145 D HA 0.030 4.669 4.640 -0.002 0.000 0.211 145 D C 0.310 176.581 176.300 -0.048 0.000 0.964 145 D CA 0.762 54.739 54.000 -0.037 0.000 0.877 145 D CB -0.057 40.724 40.800 -0.032 0.000 0.924 145 D HN 0.509 nan 8.370 nan 0.000 0.515 146 A N 0.543 123.322 122.820 -0.068 0.000 3.044 146 A HA 0.541 4.860 4.320 -0.002 0.000 0.289 146 A C 0.282 177.799 177.584 -0.112 0.000 1.236 146 A CA -0.322 51.665 52.037 -0.083 0.000 0.871 146 A CB 0.351 19.298 19.000 -0.088 0.000 1.424 146 A HN 0.217 nan 8.150 nan 0.000 0.564 147 G N 0.337 109.069 108.800 -0.113 0.000 2.527 147 G HA2 0.488 4.446 3.960 -0.002 0.000 0.248 147 G HA3 0.488 4.446 3.960 -0.002 0.000 0.248 147 G C 0.059 174.864 174.900 -0.157 0.000 1.231 147 G CA 0.406 45.421 45.100 -0.142 0.000 0.838 147 G HN 1.152 nan 8.290 nan 0.000 0.570 148 S N 0.433 116.025 115.700 -0.180 0.000 2.672 148 S HA 0.470 4.939 4.470 -0.002 0.000 0.291 148 S C -1.166 173.317 174.600 -0.195 0.000 1.145 148 S CA -0.692 57.398 58.200 -0.183 0.000 1.013 148 S CB 1.079 64.150 63.200 -0.215 0.000 1.017 148 S HN 0.725 nan 8.310 nan 0.000 0.487 149 L N 6.407 127.523 121.223 -0.177 0.000 2.313 149 L HA 0.827 5.166 4.340 -0.002 0.000 0.283 149 L C -1.422 175.313 176.870 -0.225 0.000 1.013 149 L CA -0.313 54.381 54.840 -0.243 0.000 0.816 149 L CB 1.572 43.507 42.059 -0.207 0.000 1.236 149 L HN 0.465 nan 8.230 nan 0.000 0.419 150 V N 5.701 125.434 119.914 -0.302 0.000 2.588 150 V HA 0.517 4.635 4.120 -0.002 0.000 0.304 150 V C -0.532 175.422 176.094 -0.233 0.000 1.042 150 V CA -0.390 61.815 62.300 -0.159 0.000 0.877 150 V CB 1.573 33.345 31.823 -0.084 0.000 0.996 150 V HN 0.572 nan 8.190 nan 0.000 0.425 151 F N 1.137 121.160 119.950 0.123 0.000 2.483 151 F HA 0.575 5.100 4.527 -0.003 0.000 0.329 151 F C 0.860 176.714 175.800 0.091 0.000 1.064 151 F CA -0.592 57.489 58.000 0.136 0.000 0.986 151 F CB 1.748 40.791 39.000 0.073 0.000 1.218 151 F HN 0.300 nan 8.300 nan 0.000 0.484 152 T N 1.210 115.948 114.554 0.306 0.000 2.744 152 T HA 0.371 4.719 4.350 -0.002 0.000 0.291 152 T C -0.065 174.711 174.700 0.126 0.000 0.957 152 T CA -0.353 61.867 62.100 0.201 0.000 1.002 152 T CB 1.295 70.293 68.868 0.217 0.000 0.919 152 T HN 0.580 nan 8.240 nan 0.000 0.468 153 S N 2.127 117.873 115.700 0.076 0.000 2.721 153 S HA 0.871 5.339 4.470 -0.002 0.000 0.296 153 S C -0.399 174.202 174.600 0.003 0.000 1.093 153 S CA -0.592 57.598 58.200 -0.016 0.000 0.959 153 S CB 1.428 64.593 63.200 -0.060 0.000 1.301 153 S HN 0.705 nan 8.310 nan 0.000 0.550 154 S N -0.763 114.902 115.700 -0.059 0.000 2.565 154 S HA 0.367 4.836 4.470 -0.002 0.000 0.269 154 S C 0.785 175.322 174.600 -0.106 0.000 1.153 154 S CA 0.211 58.395 58.200 -0.026 0.000 0.835 154 S CB 0.929 64.171 63.200 0.071 0.000 1.122 154 S HN 0.967 nan 8.310 nan 0.000 0.462 155 S N 1.546 117.178 115.700 -0.113 0.000 2.419 155 S HA -0.125 4.344 4.470 -0.002 0.000 0.235 155 S C 1.772 176.271 174.600 -0.168 0.000 1.019 155 S CA 1.697 59.815 58.200 -0.137 0.000 0.982 155 S CB -1.239 61.890 63.200 -0.118 0.000 0.789 155 S HN 1.491 nan 8.310 nan 0.000 0.490 156 V N -0.883 118.901 119.914 -0.217 0.000 3.510 156 V HA 0.430 4.548 4.120 -0.002 0.000 0.270 156 V C 1.932 178.027 176.094 0.001 0.000 1.201 156 V CA 0.754 62.971 62.300 -0.139 0.000 1.166 156 V CB -1.202 30.452 31.823 -0.282 0.000 0.825 156 V HN 0.481 nan 8.190 nan 0.000 0.484 157 G N 0.233 108.917 108.800 -0.194 0.000 2.985 157 G HA2 0.079 4.038 3.960 -0.002 0.000 0.209 157 G HA3 0.079 4.038 3.960 -0.002 0.000 0.209 157 G C 1.532 175.781 174.900 -1.086 0.000 1.165 157 G CA 0.099 44.911 45.100 -0.480 0.000 0.776 157 G HN 0.505 nan 8.290 nan 0.000 0.541 158 R N -1.668 118.421 120.500 -0.686 0.000 2.310 158 R HA 0.303 4.642 4.340 -0.002 0.000 0.199 158 R C 0.283 176.463 176.300 -0.201 0.000 0.891 158 R CA 0.152 55.927 56.100 -0.543 0.000 1.060 158 R CB 0.391 30.527 30.300 -0.274 0.000 1.188 158 R HN 0.265 nan 8.270 nan 0.000 0.607 159 Q N -0.132 119.682 119.800 0.023 0.000 2.295 159 Q HA 0.487 4.825 4.340 -0.002 0.000 0.259 159 Q C -0.798 175.363 176.000 0.268 0.000 0.966 159 Q CA -0.406 55.529 55.803 0.221 0.000 0.763 159 Q CB 1.752 30.539 28.738 0.082 0.000 1.283 159 Q HN 0.234 nan 8.270 nan 0.000 0.445 160 G N 3.456 112.460 108.800 0.339 0.000 2.491 160 G HA2 0.500 4.458 3.960 -0.002 0.000 0.242 160 G HA3 0.500 4.458 3.960 -0.002 0.000 0.242 160 G C -0.635 174.349 174.900 0.140 0.000 1.266 160 G CA -0.348 44.872 45.100 0.200 0.000 0.844 160 G HN 0.584 nan 8.290 nan 0.000 0.571 161 R N 0.688 121.295 120.500 0.177 0.000 2.725 161 R HA 0.540 4.878 4.340 -0.002 0.000 0.277 161 R C -0.047 176.443 176.300 0.317 0.000 0.987 161 R CA -0.833 55.399 56.100 0.220 0.000 0.901 161 R CB 2.061 32.486 30.300 0.207 0.000 1.207 161 R HN 0.742 nan 8.270 nan 0.000 0.463 162 A N 2.153 125.112 122.820 0.231 0.000 2.603 162 A HA -0.075 4.244 4.320 -0.002 0.000 0.235 162 A C 0.543 178.248 177.584 0.201 0.000 1.035 162 A CA 0.557 52.701 52.037 0.179 0.000 0.755 162 A CB -0.138 18.931 19.000 0.117 0.000 0.954 162 A HN 0.995 nan 8.150 nan 0.000 0.511 163 N N 0.172 118.927 118.700 0.092 0.000 2.936 163 N HA -0.212 4.527 4.740 -0.002 0.000 0.236 163 N C 0.114 175.532 175.510 -0.153 0.000 0.930 163 N CA 2.109 55.121 53.050 -0.063 0.000 0.966 163 N CB -1.400 36.976 38.487 -0.185 0.000 1.090 163 N HN 0.862 nan 8.380 nan 0.000 0.592 164 W N 1.831 123.172 121.300 0.068 0.000 3.197 164 W HA 0.365 5.023 4.660 -0.003 0.000 0.274 164 W C 1.959 178.551 176.519 0.122 0.000 1.297 164 W CA 0.807 58.211 57.345 0.099 0.000 1.662 164 W CB -0.127 29.419 29.460 0.143 0.000 1.106 164 W HN 0.339 nan 8.180 nan 0.000 0.663 165 G N 1.913 110.876 108.800 0.272 0.000 2.684 165 G HA2 -0.479 3.480 3.960 -0.002 0.000 0.342 165 G HA3 -0.479 3.480 3.960 -0.002 0.000 0.342 165 G C 1.443 176.401 174.900 0.097 0.000 1.316 165 G CA 1.965 47.231 45.100 0.276 0.000 0.994 165 G HN 0.454 nan 8.290 nan 0.000 0.541 166 A N -1.758 120.993 122.820 -0.116 0.000 1.902 166 A HA 0.054 4.372 4.320 -0.002 0.000 0.217 166 A C 2.220 179.637 177.584 -0.277 0.000 1.181 166 A CA 2.499 54.114 52.037 -0.702 0.000 0.623 166 A CB -0.628 17.989 19.000 -0.638 0.000 0.818 166 A HN 1.130 nan 8.150 nan 0.000 0.443 167 Y N 0.588 120.834 120.300 -0.090 0.000 2.070 167 Y HA -0.193 4.356 4.550 -0.002 0.000 0.280 167 Y C 2.785 178.734 175.900 0.083 0.000 1.148 167 Y CA 1.572 59.702 58.100 0.050 0.000 1.125 167 Y CB -0.770 37.840 38.460 0.249 0.000 0.975 167 Y HN 0.319 nan 8.280 nan 0.000 0.492 168 A N -0.768 122.208 122.820 0.260 0.000 1.883 168 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 168 A C 2.253 179.913 177.584 0.127 0.000 1.186 168 A CA 2.624 54.779 52.037 0.197 0.000 0.624 168 A CB -1.475 17.700 19.000 0.291 0.000 0.822 168 A HN 0.542 nan 8.150 nan 0.000 0.444 169 T N 0.629 115.180 114.554 -0.005 0.000 2.635 169 T HA -0.213 4.135 4.350 -0.002 0.000 0.267 169 T C 2.322 176.975 174.700 -0.079 0.000 1.040 169 T CA 2.411 64.465 62.100 -0.077 0.000 1.156 169 T CB -0.583 68.162 68.868 -0.206 0.000 0.863 169 T HN 0.836 nan 8.240 nan 0.000 0.430 170 S N 1.168 116.750 115.700 -0.196 0.000 2.423 170 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 170 S C 1.922 176.409 174.600 -0.188 0.000 1.014 170 S CA 0.554 58.634 58.200 -0.200 0.000 0.965 170 S CB -0.179 62.875 63.200 -0.242 0.000 0.785 170 S HN 0.245 nan 8.310 nan 0.000 0.495 171 K N 0.551 120.815 120.400 -0.226 0.000 2.167 171 K HA 0.209 4.528 4.320 -0.002 0.000 0.203 171 K C 1.580 178.095 176.600 -0.142 0.000 1.052 171 K CA 0.546 56.694 56.287 -0.232 0.000 0.956 171 K CB -0.774 31.515 32.500 -0.352 0.000 0.735 171 K HN 0.449 nan 8.250 nan 0.000 0.451 172 F N 1.830 121.683 119.950 -0.161 0.000 2.095 172 F HA -0.220 4.305 4.527 -0.002 0.000 0.298 172 F C 2.435 178.155 175.800 -0.134 0.000 1.104 172 F CA 1.570 59.498 58.000 -0.121 0.000 1.232 172 F CB -0.554 38.395 39.000 -0.084 0.000 0.987 172 F HN 0.027 nan 8.300 nan 0.000 0.475 173 A N -0.901 121.947 122.820 0.047 0.000 1.933 173 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 173 A C 2.206 179.702 177.584 -0.147 0.000 1.175 173 A CA 2.233 54.240 52.037 -0.050 0.000 0.628 173 A CB -1.265 17.692 19.000 -0.072 0.000 0.814 173 A HN 0.365 nan 8.150 nan 0.000 0.444 174 T N 0.011 114.454 114.554 -0.184 0.000 2.777 174 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 174 T C 1.805 176.314 174.700 -0.318 0.000 1.040 174 T CA 1.401 63.327 62.100 -0.290 0.000 1.141 174 T CB -0.226 68.512 68.868 -0.217 0.000 0.868 174 T HN 0.518 nan 8.240 nan 0.000 0.444 175 E N 0.908 120.969 120.200 -0.231 0.000 2.058 175 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 175 E C 2.585 179.080 176.600 -0.175 0.000 0.997 175 E CA 1.349 57.625 56.400 -0.208 0.000 0.801 175 E CB -0.806 28.745 29.700 -0.247 0.000 0.746 175 E HN 0.564 nan 8.360 nan 0.000 0.450 176 G N 1.745 110.460 108.800 -0.141 0.000 2.446 176 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.217 176 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.217 176 G C 1.621 176.436 174.900 -0.142 0.000 1.168 176 G CA 1.288 46.323 45.100 -0.108 0.000 0.771 176 G HN 0.267 nan 8.290 nan 0.000 0.551 177 M N -0.280 119.191 119.600 -0.215 0.000 2.175 177 M HA 0.074 4.553 4.480 -0.002 0.000 0.264 177 M C 2.422 178.565 176.300 -0.262 0.000 1.063 177 M CA 1.546 56.700 55.300 -0.244 0.000 1.119 177 M CB -0.170 32.242 32.600 -0.315 0.000 1.377 177 M HN 0.268 nan 8.290 nan 0.000 0.415 178 M N 0.733 120.099 119.600 -0.391 0.000 2.108 178 M HA -0.245 4.233 4.480 -0.002 0.000 0.261 178 M C 1.760 178.051 176.300 -0.015 0.000 1.066 178 M CA 2.016 57.205 55.300 -0.186 0.000 1.107 178 M CB -0.847 31.687 32.600 -0.110 0.000 1.356 178 M HN 0.477 nan 8.290 nan 0.000 0.406 179 Q N -0.565 119.202 119.800 -0.055 0.000 2.119 179 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 179 Q C 2.123 178.121 176.000 -0.003 0.000 0.972 179 Q CA 1.688 57.477 55.803 -0.023 0.000 0.847 179 Q CB -0.215 28.495 28.738 -0.046 0.000 0.903 179 Q HN 0.447 nan 8.270 nan 0.000 0.433 180 V N 1.223 121.128 119.914 -0.016 0.000 2.261 180 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 180 V C 2.234 178.359 176.094 0.052 0.000 1.047 180 V CA 1.655 63.955 62.300 -0.000 0.000 1.015 180 V CB -0.546 31.264 31.823 -0.021 0.000 0.642 180 V HN 0.326 nan 8.190 nan 0.000 0.446 181 L N -0.016 121.276 121.223 0.116 0.000 2.042 181 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 181 L C 2.708 179.746 176.870 0.281 0.000 1.076 181 L CA 1.718 56.713 54.840 0.257 0.000 0.749 181 L CB -0.779 41.479 42.059 0.331 0.000 0.893 181 L HN 0.367 nan 8.230 nan 0.000 0.432 182 A N -0.336 122.595 122.820 0.185 0.000 1.877 182 A HA -0.289 4.030 4.320 -0.002 0.000 0.216 182 A C 1.992 179.642 177.584 0.110 0.000 1.186 182 A CA 2.122 54.254 52.037 0.158 0.000 0.620 182 A CB -0.690 18.371 19.000 0.101 0.000 0.822 182 A HN 0.419 nan 8.150 nan 0.000 0.443 183 D N -0.396 120.038 120.400 0.056 0.000 2.144 183 D HA -0.138 4.500 4.640 -0.002 0.000 0.199 183 D C 1.887 178.168 176.300 -0.032 0.000 0.984 183 D CA 1.498 55.504 54.000 0.009 0.000 0.834 183 D CB -0.170 40.624 40.800 -0.009 0.000 0.955 183 D HN 0.633 nan 8.370 nan 0.000 0.465 184 E N -1.459 118.698 120.200 -0.071 0.000 2.274 184 E HA -0.145 4.203 4.350 -0.002 0.000 0.194 184 E C 0.855 177.173 176.600 -0.470 0.000 0.996 184 E CA 0.584 56.816 56.400 -0.279 0.000 0.840 184 E CB 0.041 29.502 29.700 -0.399 0.000 0.772 184 E HN 0.505 nan 8.360 nan 0.000 0.491 185 Y N -0.031 120.284 120.300 0.026 0.000 2.481 185 Y HA 0.117 4.665 4.550 -0.003 0.000 0.247 185 Y C 2.066 177.973 175.900 0.012 0.000 1.151 185 Y CA -0.259 57.853 58.100 0.020 0.000 1.238 185 Y CB 0.436 38.911 38.460 0.025 0.000 1.179 185 Y HN -0.078 nan 8.280 nan 0.000 0.524 186 Q N 1.473 121.325 119.800 0.086 0.000 2.096 186 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 186 Q C 1.024 177.055 176.000 0.052 0.000 0.982 186 Q CA 1.802 57.645 55.803 0.066 0.000 0.850 186 Q CB -0.137 28.620 28.738 0.032 0.000 0.901 186 Q HN 0.618 nan 8.270 nan 0.000 0.422 187 N N -0.512 118.210 118.700 0.037 0.000 2.276 187 N HA 0.045 4.784 4.740 -0.002 0.000 0.212 187 N C 0.073 175.608 175.510 0.043 0.000 1.127 187 N CA -0.006 53.062 53.050 0.030 0.000 0.834 187 N CB 0.240 38.735 38.487 0.013 0.000 1.014 187 N HN 0.022 nan 8.380 nan 0.000 0.491 188 R N -0.735 119.811 120.500 0.077 0.000 2.981 188 R HA 0.347 4.685 4.340 -0.002 0.000 0.228 188 R C 0.879 177.223 176.300 0.074 0.000 1.421 188 R CA -0.152 56.004 56.100 0.094 0.000 1.073 188 R CB 0.557 30.961 30.300 0.174 0.000 1.568 188 R HN 0.230 nan 8.270 nan 0.000 0.514 189 S N -0.106 115.627 115.700 0.056 0.000 2.603 189 S HA 0.037 4.506 4.470 -0.002 0.000 0.220 189 S C 0.478 175.062 174.600 -0.027 0.000 0.967 189 S CA 0.031 58.234 58.200 0.005 0.000 0.920 189 S CB 0.042 63.237 63.200 -0.008 0.000 0.773 189 S HN 0.252 nan 8.310 nan 0.000 0.529 190 L N 3.875 125.088 121.223 -0.017 0.000 2.272 190 L HA 0.518 4.856 4.340 -0.002 0.000 0.289 190 L C -0.101 176.754 176.870 -0.026 0.000 1.032 190 L CA -0.943 53.841 54.840 -0.093 0.000 0.810 190 L CB 1.227 43.111 42.059 -0.292 0.000 1.205 190 L HN 0.320 nan 8.230 nan 0.000 0.422 191 R N 4.253 124.722 120.500 -0.051 0.000 2.598 191 R HA 0.878 5.216 4.340 -0.002 0.000 0.279 191 R C -1.633 174.663 176.300 -0.007 0.000 0.984 191 R CA -0.900 55.192 56.100 -0.013 0.000 0.999 191 R CB 1.540 31.815 30.300 -0.042 0.000 1.114 191 R HN 0.368 nan 8.270 nan 0.000 0.493 192 V N 2.060 122.011 119.914 0.061 0.000 2.686 192 V HA 0.499 4.618 4.120 -0.002 0.000 0.306 192 V C -0.847 175.344 176.094 0.161 0.000 1.065 192 V CA -0.919 61.451 62.300 0.116 0.000 0.894 192 V CB 1.787 33.730 31.823 0.201 0.000 1.004 192 V HN 0.908 nan 8.190 nan 0.000 0.424 193 N N 1.270 120.087 118.700 0.195 0.000 2.825 193 N HA 0.543 5.282 4.740 -0.002 0.000 0.253 193 N C -1.608 174.058 175.510 0.259 0.000 1.426 193 N CA -0.377 52.809 53.050 0.225 0.000 0.851 193 N CB 2.260 40.935 38.487 0.313 0.000 1.470 193 N HN 0.583 nan 8.380 nan 0.000 0.517 194 C N 0.879 120.306 119.300 0.211 0.000 2.397 194 C HA 0.661 5.120 4.460 -0.002 0.000 0.343 194 C C 0.186 175.283 174.990 0.179 0.000 1.188 194 C CA -0.480 58.652 59.018 0.189 0.000 1.992 194 C CB 0.554 28.349 27.740 0.091 0.000 2.358 194 C HN 0.485 nan 8.230 nan 0.000 0.518 195 I N 2.936 123.568 120.570 0.103 0.000 2.406 195 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 195 I C -0.571 175.579 176.117 0.054 0.000 0.999 195 I CA -0.161 61.159 61.300 0.033 0.000 1.124 195 I CB 1.507 39.368 38.000 -0.232 0.000 1.289 195 I HN 0.626 nan 8.210 nan 0.000 0.441 196 N N 8.991 127.725 118.700 0.057 0.000 2.462 196 N HA 0.305 5.044 4.740 -0.002 0.000 0.242 196 N C -1.836 173.731 175.510 0.096 0.000 1.010 196 N CA -2.288 50.798 53.050 0.060 0.000 0.939 196 N CB 1.305 39.801 38.487 0.015 0.000 1.127 196 N HN 0.234 nan 8.380 nan 0.000 0.509 197 P HA 0.091 nan 4.420 nan 0.000 0.226 197 P C 0.532 177.900 177.300 0.114 0.000 1.153 197 P CA 0.755 63.969 63.100 0.191 0.000 0.777 197 P CB -0.162 31.672 31.700 0.223 0.000 0.794 198 G N -0.543 108.303 108.800 0.077 0.000 2.855 198 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.352 198 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.352 198 G C 0.192 175.115 174.900 0.038 0.000 1.415 198 G CA -0.670 44.452 45.100 0.037 0.000 0.871 198 G HN 0.424 nan 8.290 nan 0.000 0.543 199 G N 0.190 108.990 108.800 -0.001 0.000 2.307 199 G HA2 0.569 4.527 3.960 -0.002 0.000 0.271 199 G HA3 0.569 4.527 3.960 -0.002 0.000 0.271 199 G C 0.235 175.134 174.900 -0.002 0.000 1.191 199 G CA 1.331 46.419 45.100 -0.020 0.000 1.024 199 G HN 1.119 nan 8.290 nan 0.000 0.441 200 T N 1.783 116.351 114.554 0.024 0.000 2.906 200 T HA 0.361 4.710 4.350 -0.002 0.000 0.295 200 T C 0.283 174.995 174.700 0.020 0.000 1.061 200 T CA -0.839 61.273 62.100 0.020 0.000 1.000 200 T CB 1.848 70.735 68.868 0.032 0.000 1.103 200 T HN 0.522 nan 8.240 nan 0.000 0.486 201 R N 2.647 123.152 120.500 0.008 0.000 2.605 201 R HA 0.307 4.645 4.340 -0.002 0.000 0.271 201 R C -0.143 176.164 176.300 0.013 0.000 1.418 201 R CA 0.080 56.186 56.100 0.009 0.000 1.102 201 R CB -0.731 29.569 30.300 0.001 0.000 1.131 201 R HN 0.831 nan 8.270 nan 0.000 0.554 202 T N -1.364 113.207 114.554 0.029 0.000 2.883 202 T HA 0.162 4.511 4.350 -0.002 0.000 0.296 202 T C 1.184 175.906 174.700 0.037 0.000 1.117 202 T CA -0.371 61.746 62.100 0.029 0.000 1.006 202 T CB 1.670 70.561 68.868 0.039 0.000 1.191 202 T HN 0.308 nan 8.240 nan 0.000 0.508 203 S N 1.506 117.222 115.700 0.028 0.000 2.382 203 S HA -0.181 4.287 4.470 -0.002 0.000 0.228 203 S C 2.078 176.697 174.600 0.031 0.000 1.027 203 S CA 1.156 59.371 58.200 0.025 0.000 0.991 203 S CB -0.876 62.333 63.200 0.015 0.000 0.823 203 S HN 0.728 nan 8.310 nan 0.000 0.469 204 M N 1.024 120.646 119.600 0.036 0.000 2.108 204 M HA -0.121 4.357 4.480 -0.002 0.000 0.261 204 M C 2.422 178.759 176.300 0.062 0.000 1.066 204 M CA 1.948 57.266 55.300 0.030 0.000 1.107 204 M CB -0.132 32.488 32.600 0.033 0.000 1.356 204 M HN 0.345 nan 8.290 nan 0.000 0.406 205 R N 0.692 121.261 120.500 0.115 0.000 2.075 205 R HA -0.000 4.338 4.340 -0.002 0.000 0.232 205 R C 1.972 178.410 176.300 0.229 0.000 1.126 205 R CA 2.105 58.335 56.100 0.216 0.000 0.963 205 R CB -1.006 29.390 30.300 0.160 0.000 0.858 205 R HN 0.478 nan 8.270 nan 0.000 0.435 206 A N -0.700 122.197 122.820 0.128 0.000 2.015 206 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 206 A C 2.234 179.858 177.584 0.067 0.000 1.163 206 A CA 1.769 53.870 52.037 0.107 0.000 0.646 206 A CB -0.800 18.236 19.000 0.060 0.000 0.806 206 A HN 0.473 nan 8.150 nan 0.000 0.448 207 S N -0.443 115.272 115.700 0.024 0.000 2.371 207 S HA 0.058 4.526 4.470 -0.002 0.000 0.224 207 S C 2.169 176.702 174.600 -0.111 0.000 1.029 207 S CA 1.348 59.525 58.200 -0.039 0.000 0.978 207 S CB -0.406 62.763 63.200 -0.051 0.000 0.833 207 S HN 0.764 nan 8.310 nan 0.000 0.466 208 A N 0.049 122.784 122.820 -0.142 0.000 1.930 208 A HA 0.228 4.547 4.320 -0.002 0.000 0.217 208 A C 0.573 177.842 177.584 -0.525 0.000 1.175 208 A CA 0.762 52.555 52.037 -0.407 0.000 0.627 208 A CB -0.396 18.340 19.000 -0.441 0.000 0.815 208 A HN 0.564 nan 8.150 nan 0.000 0.443 209 F N -0.378 119.561 119.950 -0.018 0.000 2.531 209 F HA 0.317 4.843 4.527 -0.002 0.000 0.333 209 F C -1.686 174.114 175.800 -0.000 0.000 1.292 209 F CA -1.914 56.091 58.000 0.008 0.000 1.184 209 F CB 1.410 40.440 39.000 0.049 0.000 1.426 209 F HN 0.079 nan 8.300 nan 0.000 0.559 210 P HA -0.150 nan 4.420 nan 0.000 0.222 210 P C 1.524 178.865 177.300 0.069 0.000 1.147 210 P CA 1.465 64.600 63.100 0.059 0.000 0.790 210 P CB -0.099 31.606 31.700 0.008 0.000 0.780 211 T N -3.377 111.231 114.554 0.090 0.000 3.014 211 T HA -0.045 4.303 4.350 -0.002 0.000 0.263 211 T C 0.929 175.674 174.700 0.075 0.000 1.078 211 T CA -0.038 62.105 62.100 0.073 0.000 1.135 211 T CB -0.581 68.329 68.868 0.071 0.000 0.895 211 T HN 0.207 nan 8.240 nan 0.000 0.480 212 E N 1.841 122.105 120.200 0.106 0.000 2.398 212 E HA 0.019 4.367 4.350 -0.002 0.000 0.263 212 E C -0.799 175.822 176.600 0.034 0.000 1.046 212 E CA -0.528 55.908 56.400 0.060 0.000 0.908 212 E CB 0.386 30.109 29.700 0.039 0.000 0.963 212 E HN 0.144 nan 8.360 nan 0.000 0.431 213 D N 4.982 125.389 120.400 0.012 0.000 2.365 213 D HA 0.110 4.749 4.640 -0.002 0.000 0.237 213 D C -1.688 174.613 176.300 0.001 0.000 1.190 213 D CA -2.386 51.619 54.000 0.008 0.000 0.867 213 D CB 1.383 42.185 40.800 0.003 0.000 1.050 213 D HN 0.279 nan 8.370 nan 0.000 0.491 214 P HA -0.083 nan 4.420 nan 0.000 0.230 214 P C 0.887 178.186 177.300 -0.002 0.000 1.158 214 P CA 0.575 63.677 63.100 0.004 0.000 0.769 214 P CB 0.473 32.181 31.700 0.014 0.000 0.807 215 Q N -0.172 119.627 119.800 -0.001 0.000 2.472 215 Q HA 0.021 4.360 4.340 -0.002 0.000 0.208 215 Q C 1.493 177.489 176.000 -0.006 0.000 0.958 215 Q CA 0.740 56.542 55.803 -0.003 0.000 0.932 215 Q CB 0.024 28.761 28.738 -0.001 0.000 1.007 215 Q HN 0.424 nan 8.270 nan 0.000 0.508 216 K N 0.102 120.496 120.400 -0.010 0.000 2.404 216 K HA 0.195 4.514 4.320 -0.002 0.000 0.194 216 K C 0.559 177.146 176.600 -0.020 0.000 1.023 216 K CA 0.070 56.348 56.287 -0.015 0.000 1.094 216 K CB 0.605 33.095 32.500 -0.017 0.000 0.841 216 K HN 0.144 nan 8.250 nan 0.000 0.523 217 L N 1.759 122.970 121.223 -0.020 0.000 2.379 217 L HA 0.195 4.534 4.340 -0.002 0.000 0.269 217 L C 0.556 177.418 176.870 -0.013 0.000 1.084 217 L CA -0.885 53.941 54.840 -0.023 0.000 0.802 217 L CB 0.685 42.729 42.059 -0.024 0.000 1.175 217 L HN -0.132 nan 8.230 nan 0.000 0.448 218 K N 1.194 121.588 120.400 -0.011 0.000 2.414 218 K HA 0.145 4.464 4.320 -0.002 0.000 0.272 218 K C 0.164 176.760 176.600 -0.007 0.000 0.993 218 K CA -0.098 56.185 56.287 -0.006 0.000 0.964 218 K CB 0.574 33.074 32.500 0.001 0.000 0.925 218 K HN 0.726 nan 8.250 nan 0.000 0.487 219 T N -1.007 113.541 114.554 -0.010 0.000 2.847 219 T HA 0.218 4.567 4.350 -0.002 0.000 0.279 219 T C -1.773 172.907 174.700 -0.032 0.000 0.984 219 T CA -1.820 60.269 62.100 -0.018 0.000 0.988 219 T CB 0.984 69.840 68.868 -0.020 0.000 1.040 219 T HN 0.149 nan 8.240 nan 0.000 0.528 220 P HA -0.085 nan 4.420 nan 0.000 0.216 220 P C 1.683 178.914 177.300 -0.116 0.000 1.150 220 P CA 1.581 64.617 63.100 -0.107 0.000 0.843 220 P CB -0.320 31.305 31.700 -0.125 0.000 0.787 221 A N 0.034 122.808 122.820 -0.077 0.000 1.908 221 A HA -0.251 4.067 4.320 -0.002 0.000 0.218 221 A C 1.989 179.554 177.584 -0.031 0.000 1.181 221 A CA 2.176 54.178 52.037 -0.057 0.000 0.627 221 A CB -1.479 17.502 19.000 -0.032 0.000 0.818 221 A HN 0.117 nan 8.150 nan 0.000 0.445 222 D N 0.134 120.523 120.400 -0.018 0.000 2.182 222 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 222 D C 1.705 178.016 176.300 0.018 0.000 0.986 222 D CA 1.722 55.724 54.000 0.002 0.000 0.847 222 D CB -0.403 40.398 40.800 0.002 0.000 0.942 222 D HN 0.780 nan 8.370 nan 0.000 0.467 223 I N -3.132 117.446 120.570 0.014 0.000 3.812 223 I HA 0.078 4.247 4.170 -0.002 0.000 0.320 223 I C 1.605 177.801 176.117 0.130 0.000 1.276 223 I CA -0.028 61.316 61.300 0.073 0.000 1.164 223 I CB 0.017 38.078 38.000 0.103 0.000 1.009 223 I HN -0.261 nan 8.210 nan 0.000 0.431 224 M N 1.417 121.044 119.600 0.046 0.000 2.279 224 M HA 0.017 4.496 4.480 -0.002 0.000 0.264 224 M C -0.369 176.041 176.300 0.183 0.000 1.062 224 M CA 1.358 56.699 55.300 0.067 0.000 1.099 224 M CB -2.071 30.511 32.600 -0.030 0.000 1.394 224 M HN 0.183 nan 8.290 nan 0.000 0.426 225 P HA -0.159 nan 4.420 nan 0.000 0.216 225 P C 1.811 179.255 177.300 0.240 0.000 1.153 225 P CA 1.011 64.243 63.100 0.220 0.000 0.858 225 P CB -0.196 31.607 31.700 0.172 0.000 0.789 226 L N -1.853 119.464 121.223 0.156 0.000 2.046 226 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 226 L C 2.244 179.177 176.870 0.105 0.000 1.077 226 L CA 1.781 56.656 54.840 0.058 0.000 0.747 226 L CB -1.372 40.669 42.059 -0.030 0.000 0.896 226 L HN -0.060 nan 8.230 nan 0.000 0.432 227 Y N -0.735 119.628 120.300 0.105 0.000 2.165 227 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 227 Y C 2.380 178.451 175.900 0.284 0.000 1.155 227 Y CA 1.761 59.962 58.100 0.167 0.000 1.164 227 Y CB -0.376 38.132 38.460 0.080 0.000 0.978 227 Y HN 0.163 nan 8.280 nan 0.000 0.513 228 L N -2.023 119.440 121.223 0.400 0.000 2.027 228 L HA -0.236 4.103 4.340 -0.002 0.000 0.206 228 L C 2.307 179.296 176.870 0.198 0.000 1.074 228 L CA 1.449 56.455 54.840 0.276 0.000 0.745 228 L CB -0.631 41.491 42.059 0.106 0.000 0.898 228 L HN 0.420 nan 8.230 nan 0.000 0.433 229 W N 0.148 121.423 121.300 -0.042 0.000 2.338 229 W HA -0.256 4.403 4.660 -0.001 0.000 0.304 229 W C 2.207 178.537 176.519 -0.316 0.000 1.212 229 W CA 1.087 58.186 57.345 -0.410 0.000 1.264 229 W CB -0.130 28.841 29.460 -0.816 0.000 1.142 229 W HN -0.000 nan 8.180 nan 0.000 0.512 230 L N 0.390 121.454 121.223 -0.266 0.000 2.265 230 L HA -0.175 4.164 4.340 -0.002 0.000 0.215 230 L C 2.054 178.693 176.870 -0.386 0.000 1.117 230 L CA 1.632 56.200 54.840 -0.453 0.000 0.782 230 L CB -1.011 40.897 42.059 -0.251 0.000 0.914 230 L HN 0.088 nan 8.230 nan 0.000 0.441 231 M N -1.682 117.740 119.600 -0.297 0.000 2.510 231 M HA 0.203 4.681 4.480 -0.002 0.000 0.256 231 M C 1.128 177.252 176.300 -0.293 0.000 1.132 231 M CA 0.201 55.300 55.300 -0.335 0.000 1.105 231 M CB -0.954 31.335 32.600 -0.519 0.000 1.375 231 M HN 0.139 nan 8.290 nan 0.000 0.477 232 G N -0.250 108.389 108.800 -0.267 0.000 2.528 232 G HA2 0.213 4.171 3.960 -0.002 0.000 0.289 232 G HA3 0.213 4.171 3.960 -0.002 0.000 0.289 232 G C 0.064 174.814 174.900 -0.250 0.000 1.192 232 G CA -0.416 44.573 45.100 -0.185 0.000 0.921 232 G HN 0.134 nan 8.290 nan 0.000 0.512 233 D N -0.296 120.014 120.400 -0.150 0.000 2.348 233 D HA -0.050 4.588 4.640 -0.002 0.000 0.216 233 D C 1.517 177.708 176.300 -0.182 0.000 0.970 233 D CA 0.452 54.361 54.000 -0.152 0.000 0.889 233 D CB 0.232 40.987 40.800 -0.076 0.000 0.912 233 D HN 0.317 nan 8.370 nan 0.000 0.524 234 D N -0.322 119.962 120.400 -0.193 0.000 2.310 234 D HA -0.080 4.559 4.640 -0.002 0.000 0.212 234 D C 1.604 177.681 176.300 -0.372 0.000 0.965 234 D CA 0.647 54.564 54.000 -0.138 0.000 0.879 234 D CB 0.017 40.878 40.800 0.103 0.000 0.921 234 D HN 0.228 nan 8.370 nan 0.000 0.510 235 S N 0.013 115.204 115.700 -0.849 0.000 2.557 235 S HA 0.041 4.510 4.470 -0.002 0.000 0.223 235 S C 1.603 175.895 174.600 -0.513 0.000 0.969 235 S CA -0.604 56.907 58.200 -1.148 0.000 0.927 235 S CB 0.100 62.100 63.200 -2.000 0.000 0.806 235 S HN 0.278 nan 8.310 nan 0.000 0.489 236 R N 1.613 121.922 120.500 -0.317 0.000 2.193 236 R HA 0.094 4.433 4.340 -0.002 0.000 0.229 236 R C 1.670 177.904 176.300 -0.111 0.000 1.110 236 R CA 0.843 56.826 56.100 -0.194 0.000 0.988 236 R CB -0.429 29.791 30.300 -0.134 0.000 0.871 236 R HN 0.302 nan 8.270 nan 0.000 0.458 237 R N 0.724 121.180 120.500 -0.074 0.000 2.310 237 R HA 0.153 4.491 4.340 -0.002 0.000 0.202 237 R C -0.242 176.072 176.300 0.023 0.000 0.933 237 R CA 0.273 56.366 56.100 -0.011 0.000 1.054 237 R CB 0.357 30.668 30.300 0.018 0.000 0.985 237 R HN 0.062 nan 8.270 nan 0.000 0.489 238 K N 0.877 121.284 120.400 0.011 0.000 2.307 238 K HA 0.291 4.609 4.320 -0.002 0.000 0.263 238 K C -0.519 176.137 176.600 0.093 0.000 0.973 238 K CA -0.171 56.184 56.287 0.114 0.000 0.846 238 K CB 2.312 34.977 32.500 0.275 0.000 1.100 238 K HN -0.178 nan 8.250 nan 0.000 0.438 239 T N -0.968 113.647 114.554 0.102 0.000 2.853 239 T HA 0.491 4.840 4.350 -0.002 0.000 0.311 239 T C 0.299 175.041 174.700 0.070 0.000 1.307 239 T CA 0.563 62.717 62.100 0.089 0.000 1.019 239 T CB 1.229 70.137 68.868 0.067 0.000 1.264 239 T HN 0.770 nan 8.240 nan 0.000 0.497 240 G N 2.381 111.222 108.800 0.068 0.000 2.148 240 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.254 240 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.254 240 G C 0.126 175.003 174.900 -0.038 0.000 0.981 240 G CA 0.648 45.764 45.100 0.025 0.000 0.670 240 G HN 0.611 nan 8.290 nan 0.000 0.528 241 M N -0.052 119.508 119.600 -0.066 0.000 2.654 241 M HA 0.681 5.160 4.480 -0.002 0.000 0.310 241 M C 0.202 176.283 176.300 -0.366 0.000 1.211 241 M CA -0.586 54.529 55.300 -0.307 0.000 0.947 241 M CB 1.425 33.668 32.600 -0.595 0.000 1.647 241 M HN 0.139 nan 8.290 nan 0.000 0.481 242 T N 1.838 116.094 114.554 -0.497 0.000 2.840 242 T HA 0.704 5.053 4.350 -0.002 0.000 0.287 242 T C -1.596 172.844 174.700 -0.433 0.000 0.991 242 T CA -0.315 61.594 62.100 -0.319 0.000 0.964 242 T CB 0.230 68.986 68.868 -0.187 0.000 0.954 242 T HN 0.311 nan 8.240 nan 0.000 0.438 243 F N 2.787 122.723 119.950 -0.023 0.000 2.469 243 F HA 0.473 4.999 4.527 -0.003 0.000 0.332 243 F C 0.406 176.176 175.800 -0.050 0.000 1.103 243 F CA -1.033 56.946 58.000 -0.036 0.000 0.979 243 F CB 1.398 40.387 39.000 -0.018 0.000 1.137 243 F HN 0.397 nan 8.300 nan 0.000 0.463 244 D N 1.880 122.356 120.400 0.127 0.000 2.313 244 D HA 0.345 4.984 4.640 -0.002 0.000 0.239 244 D C 0.862 177.200 176.300 0.063 0.000 1.142 244 D CA -0.009 54.029 54.000 0.064 0.000 0.847 244 D CB 1.824 42.635 40.800 0.019 0.000 1.082 244 D HN 0.631 nan 8.370 nan 0.000 0.480 245 A N 3.559 126.419 122.820 0.067 0.000 1.978 245 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 245 A C 0.727 178.338 177.584 0.045 0.000 1.170 245 A CA 1.322 53.402 52.037 0.072 0.000 0.636 245 A CB -0.063 19.024 19.000 0.146 0.000 0.810 245 A HN 0.613 nan 8.150 nan 0.000 0.448 246 Q N 0.190 120.010 119.800 0.033 0.000 2.771 246 Q HA 0.385 4.723 4.340 -0.002 0.000 0.247 246 Q C -2.641 173.360 176.000 0.002 0.000 0.986 246 Q CA -1.672 54.140 55.803 0.015 0.000 0.713 246 Q CB 1.328 30.075 28.738 0.014 0.000 1.241 246 Q HN 0.350 nan 8.270 nan 0.000 0.488 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 247 P CB 0.000 31.692 31.700 -0.014 0.000 0.726