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 6prc_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.618 174.990 -0.620 0.000 1.270 1 C CA 0.000 58.824 59.018 -0.323 0.000 1.963 1 C CB 0.000 27.511 27.740 -0.382 0.000 2.134 2 F N 1.637 121.547 119.950 -0.066 0.000 2.654 2 F HA 0.557 5.084 4.527 -0.000 0.000 0.308 2 F C -0.187 175.542 175.800 -0.118 0.000 1.108 2 F CA -0.550 57.399 58.000 -0.084 0.000 0.957 2 F CB 1.578 40.542 39.000 -0.061 0.000 1.309 2 F HN 0.275 nan 8.300 nan 0.000 0.446 3 E N 3.377 123.623 120.200 0.077 0.000 2.165 3 E HA 0.392 4.742 4.350 -0.000 0.000 0.266 3 E C -2.441 174.100 176.600 -0.099 0.000 0.889 3 E CA -1.926 54.356 56.400 -0.197 0.000 0.756 3 E CB 1.506 30.852 29.700 -0.591 0.000 1.131 3 E HN 0.203 nan 8.360 nan 0.000 0.411 4 P HA 0.240 nan 4.420 nan 0.000 0.274 4 P C -2.556 174.812 177.300 0.114 0.000 1.231 4 P CA -1.324 61.813 63.100 0.062 0.000 0.790 4 P CB 0.144 31.894 31.700 0.084 0.000 0.951 5 P HA 0.235 nan 4.420 nan 0.000 0.274 5 P C -2.110 175.237 177.300 0.080 0.000 1.260 5 P CA -0.904 62.239 63.100 0.073 0.000 0.793 5 P CB -1.279 30.440 31.700 0.031 0.000 1.048 6 P HA 0.344 nan 4.420 nan 0.000 0.274 6 P C -1.139 176.216 177.300 0.092 0.000 1.246 6 P CA -0.376 62.759 63.100 0.057 0.000 0.795 6 P CB 0.438 32.159 31.700 0.035 0.000 1.006 7 A N 0.875 123.743 122.820 0.080 0.000 2.306 7 A HA 0.585 4.905 4.320 -0.000 0.000 0.330 7 A C -0.055 177.567 177.584 0.063 0.000 1.146 7 A CA -0.433 51.661 52.037 0.096 0.000 0.827 7 A CB 0.257 19.305 19.000 0.080 0.000 1.178 7 A HN 0.494 nan 8.150 nan 0.000 0.490 8 T N 2.189 116.780 114.554 0.063 0.000 2.744 8 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 8 T C 0.171 174.901 174.700 0.050 0.000 0.957 8 T CA 0.082 62.211 62.100 0.047 0.000 1.002 8 T CB 0.500 69.395 68.868 0.045 0.000 0.919 8 T HN 0.882 nan 8.240 nan 0.000 0.468 9 T N 0.154 114.733 114.554 0.042 0.000 2.863 9 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 9 T C 0.169 174.896 174.700 0.044 0.000 1.009 9 T CA -0.921 61.205 62.100 0.043 0.000 0.989 9 T CB 1.721 70.610 68.868 0.034 0.000 1.004 9 T HN 0.565 nan 8.240 nan 0.000 0.455 10 T N -0.116 114.472 114.554 0.056 0.000 2.919 10 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 10 T C -0.649 174.079 174.700 0.047 0.000 1.020 10 T CA -0.908 61.226 62.100 0.057 0.000 0.994 10 T CB 1.838 70.757 68.868 0.084 0.000 1.180 10 T HN 0.847 nan 8.240 nan 0.000 0.566 11 Q N 0.052 119.874 119.800 0.037 0.000 2.330 11 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 11 Q C -0.151 175.863 176.000 0.023 0.000 1.022 11 Q CA -0.656 55.158 55.803 0.019 0.000 0.796 11 Q CB 1.647 30.380 28.738 -0.008 0.000 1.271 11 Q HN 0.995 nan 8.270 nan 0.000 0.450 12 T N -0.438 114.129 114.554 0.022 0.000 3.058 12 T HA 0.476 4.826 4.350 -0.000 0.000 0.278 12 T C 0.348 175.048 174.700 0.001 0.000 0.974 12 T CA 0.128 62.230 62.100 0.003 0.000 0.893 12 T CB 0.776 69.642 68.868 -0.003 0.000 1.138 12 T HN 0.511 nan 8.240 nan 0.000 0.529 13 G N 0.646 109.457 108.800 0.018 0.000 2.694 13 G HA2 0.551 4.511 3.960 -0.000 0.000 0.290 13 G HA3 0.551 4.511 3.960 -0.000 0.000 0.290 13 G C -1.415 173.526 174.900 0.069 0.000 1.386 13 G CA -1.120 44.010 45.100 0.049 0.000 0.872 13 G HN 0.188 nan 8.290 nan 0.000 0.475 14 F N 2.401 122.339 119.950 -0.020 0.000 2.629 14 F HA 0.197 4.724 4.527 -0.000 0.000 0.377 14 F C 1.829 177.621 175.800 -0.013 0.000 1.101 14 F CA -0.505 57.485 58.000 -0.016 0.000 1.301 14 F CB 0.557 39.545 39.000 -0.020 0.000 1.062 14 F HN 0.578 nan 8.300 nan 0.000 0.583 15 R N 4.289 124.264 120.500 -0.875 0.000 2.619 15 R HA 0.270 4.610 4.340 -0.000 0.000 0.268 15 R C 0.866 176.921 176.300 -0.408 0.000 0.990 15 R CA 0.519 56.272 56.100 -0.578 0.000 1.092 15 R CB -0.603 29.342 30.300 -0.592 0.000 0.935 15 R HN 1.240 nan 8.270 nan 0.000 0.415 16 G N 1.952 110.648 108.800 -0.174 0.000 2.176 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 16 G C 0.474 175.374 174.900 -0.001 0.000 0.979 16 G CA 0.271 45.334 45.100 -0.062 0.000 0.641 16 G HN 0.554 nan 8.290 nan 0.000 0.530 17 L N 0.583 121.812 121.223 0.008 0.000 2.607 17 L HA 0.425 4.765 4.340 -0.000 0.000 0.228 17 L C 1.750 178.623 176.870 0.005 0.000 1.123 17 L CA 0.617 55.474 54.840 0.028 0.000 0.890 17 L CB 0.355 42.452 42.059 0.062 0.000 1.103 17 L HN 0.432 nan 8.230 nan 0.000 0.468 18 S N 1.075 116.773 115.700 -0.004 0.000 3.559 18 S HA -0.206 4.264 4.470 -0.000 0.000 0.369 18 S C 0.181 174.789 174.600 0.013 0.000 0.987 18 S CA 0.580 58.781 58.200 0.001 0.000 1.187 18 S CB -0.836 62.366 63.200 0.002 0.000 0.914 18 S HN 0.350 nan 8.310 nan 0.000 0.480 19 M N 1.021 120.630 119.600 0.016 0.000 2.268 19 M HA 0.643 5.123 4.480 -0.000 0.000 0.344 19 M C 0.594 176.920 176.300 0.044 0.000 1.106 19 M CA 0.354 55.673 55.300 0.032 0.000 1.010 19 M CB 2.032 34.647 32.600 0.025 0.000 1.649 19 M HN 0.553 nan 8.290 nan 0.000 0.443 20 G N 1.917 110.762 108.800 0.075 0.000 2.352 20 G HA2 0.097 4.057 3.960 -0.000 0.000 0.302 20 G HA3 0.097 4.057 3.960 -0.000 0.000 0.302 20 G C -1.863 173.107 174.900 0.117 0.000 1.370 20 G CA -1.060 44.098 45.100 0.097 0.000 0.918 20 G HN 0.625 nan 8.290 nan 0.000 0.610 21 E N -1.023 119.256 120.200 0.132 0.000 2.343 21 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 21 E C -0.562 176.077 176.600 0.064 0.000 1.047 21 E CA -0.576 55.882 56.400 0.096 0.000 0.874 21 E CB 2.321 32.074 29.700 0.087 0.000 1.033 21 E HN 0.278 nan 8.360 nan 0.000 0.409 22 V N 4.247 124.190 119.914 0.048 0.000 2.380 22 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 22 V C -0.907 175.218 176.094 0.051 0.000 1.015 22 V CA -0.744 61.585 62.300 0.048 0.000 0.834 22 V CB 0.870 32.719 31.823 0.045 0.000 1.009 22 V HN 0.440 nan 8.190 nan 0.000 0.428 23 L N 3.706 124.967 121.223 0.064 0.000 2.346 23 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 23 L C -0.337 176.611 176.870 0.129 0.000 1.007 23 L CA -0.728 54.159 54.840 0.079 0.000 0.818 23 L CB 1.432 43.528 42.059 0.061 0.000 1.284 23 L HN 0.678 nan 8.230 nan 0.000 0.424 24 H N 4.524 123.609 119.070 0.025 0.000 2.594 24 H HA 0.369 4.925 4.556 -0.000 0.000 0.304 24 H C -1.951 173.395 175.328 0.030 0.000 1.068 24 H CA -1.881 54.183 56.048 0.027 0.000 1.308 24 H CB 1.416 31.193 29.762 0.025 0.000 1.409 24 H HN 0.302 nan 8.280 nan 0.000 0.460 25 P HA -0.138 nan 4.420 nan 0.000 0.218 25 P C 0.982 178.136 177.300 -0.243 0.000 1.148 25 P CA 1.945 64.932 63.100 -0.189 0.000 0.822 25 P CB 0.205 31.820 31.700 -0.142 0.000 0.784 26 A N -1.110 121.422 122.820 -0.479 0.000 1.930 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 26 A C 2.220 179.739 177.584 -0.109 0.000 1.175 26 A CA 2.151 54.026 52.037 -0.270 0.000 0.627 26 A CB -1.768 17.068 19.000 -0.274 0.000 0.815 26 A HN 0.139 nan 8.150 nan 0.000 0.443 27 T N -0.429 114.090 114.554 -0.059 0.000 2.777 27 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 27 T C 1.873 176.605 174.700 0.054 0.000 1.040 27 T CA 1.479 63.611 62.100 0.054 0.000 1.141 27 T CB -0.330 68.610 68.868 0.119 0.000 0.868 27 T HN 0.145 nan 8.240 nan 0.000 0.444 28 V N 1.635 121.574 119.914 0.042 0.000 2.343 28 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 28 V C 2.558 178.673 176.094 0.034 0.000 1.051 28 V CA 1.550 63.909 62.300 0.099 0.000 1.036 28 V CB -0.470 31.407 31.823 0.089 0.000 0.654 28 V HN 0.421 nan 8.190 nan 0.000 0.451 29 K N 0.132 120.514 120.400 -0.030 0.000 2.097 29 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 29 K C 2.160 178.727 176.600 -0.055 0.000 1.050 29 K CA 1.515 57.759 56.287 -0.072 0.000 0.938 29 K CB -0.236 32.224 32.500 -0.068 0.000 0.718 29 K HN 0.432 nan 8.250 nan 0.000 0.442 30 A N 1.532 124.345 122.820 -0.012 0.000 1.930 30 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 30 A C 1.894 179.500 177.584 0.036 0.000 1.175 30 A CA 1.314 53.358 52.037 0.012 0.000 0.627 30 A CB -0.204 18.814 19.000 0.030 0.000 0.815 30 A HN 0.265 nan 8.150 nan 0.000 0.443 31 K N -0.403 120.044 120.400 0.078 0.000 2.116 31 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 31 K C 2.018 178.681 176.600 0.106 0.000 1.052 31 K CA 1.154 57.542 56.287 0.169 0.000 0.952 31 K CB -0.117 32.569 32.500 0.310 0.000 0.729 31 K HN 0.380 nan 8.250 nan 0.000 0.446 32 K N 1.326 121.613 120.400 -0.188 0.000 2.063 32 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 32 K C 1.940 178.404 176.600 -0.227 0.000 1.048 32 K CA 1.564 57.495 56.287 -0.593 0.000 0.928 32 K CB 0.068 32.211 32.500 -0.594 0.000 0.713 32 K HN 0.132 nan 8.250 nan 0.000 0.442 33 E N -0.129 120.009 120.200 -0.103 0.000 2.072 33 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 33 E C 2.039 178.653 176.600 0.023 0.000 0.985 33 E CA 0.840 57.219 56.400 -0.035 0.000 0.801 33 E CB 0.070 29.759 29.700 -0.018 0.000 0.750 33 E HN 0.156 nan 8.360 nan 0.000 0.452 34 R N 0.821 121.351 120.500 0.051 0.000 2.091 34 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 34 R C 0.993 177.373 176.300 0.134 0.000 1.136 34 R CA 1.917 58.073 56.100 0.092 0.000 0.959 34 R CB -0.038 30.323 30.300 0.102 0.000 0.856 34 R HN 0.107 nan 8.270 nan 0.000 0.437 35 D N 0.032 120.521 120.400 0.149 0.000 2.317 35 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 35 D C 1.436 177.859 176.300 0.205 0.000 0.966 35 D CA 1.000 55.128 54.000 0.213 0.000 0.876 35 D CB 0.038 41.038 40.800 0.334 0.000 0.927 35 D HN 0.362 nan 8.370 nan 0.000 0.519 36 A N 0.534 123.422 122.820 0.113 0.000 2.121 36 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 36 A C 1.834 179.493 177.584 0.124 0.000 1.154 36 A CA 0.679 52.771 52.037 0.092 0.000 0.679 36 A CB -0.423 18.589 19.000 0.019 0.000 0.795 36 A HN 0.190 nan 8.150 nan 0.000 0.458 37 Q N -1.304 118.591 119.800 0.159 0.000 2.541 37 Q HA -0.074 4.266 4.340 -0.000 0.000 0.215 37 Q C -0.348 175.741 176.000 0.149 0.000 0.977 37 Q CA -0.138 55.765 55.803 0.167 0.000 0.934 37 Q CB -0.203 28.661 28.738 0.210 0.000 0.988 37 Q HN 0.656 nan 8.270 nan 0.000 0.521 38 Y N 3.103 123.378 120.300 -0.041 0.000 2.815 38 Y HA 0.013 4.563 4.550 -0.000 0.000 0.346 38 Y C -2.073 173.677 175.900 -0.251 0.000 1.267 38 Y CA -2.980 54.890 58.100 -0.383 0.000 1.604 38 Y CB -0.082 38.303 38.460 -0.126 0.000 1.218 38 Y HN 0.061 nan 8.280 nan 0.000 0.527 39 P HA 0.026 nan 4.420 nan 0.000 0.264 39 P C -2.495 174.782 177.300 -0.039 0.000 1.183 39 P CA -0.704 62.395 63.100 -0.002 0.000 0.763 39 P CB 0.057 31.773 31.700 0.026 0.000 0.807 40 P HA 0.113 nan 4.420 nan 0.000 0.274 40 P C -0.656 176.648 177.300 0.007 0.000 1.246 40 P CA -0.340 62.726 63.100 -0.057 0.000 0.795 40 P CB 0.548 32.225 31.700 -0.038 0.000 1.006 41 A N 2.550 125.387 122.820 0.027 0.000 2.511 41 A HA 0.178 4.498 4.320 -0.000 0.000 0.242 41 A C 0.732 178.340 177.584 0.040 0.000 1.069 41 A CA -0.291 51.814 52.037 0.114 0.000 0.763 41 A CB -0.829 18.169 19.000 -0.004 0.000 1.001 41 A HN 0.530 nan 8.150 nan 0.000 0.498 42 L N 1.652 122.933 121.223 0.097 0.000 2.506 42 L HA 0.153 4.493 4.340 -0.000 0.000 0.281 42 L C 1.325 178.166 176.870 -0.048 0.000 1.228 42 L CA -0.081 54.769 54.840 0.017 0.000 0.850 42 L CB 0.103 42.190 42.059 0.046 0.000 1.110 42 L HN 0.884 nan 8.230 nan 0.000 0.496 43 A N 2.830 125.625 122.820 -0.042 0.000 2.555 43 A HA 0.369 4.689 4.320 -0.000 0.000 0.233 43 A C 0.475 178.019 177.584 -0.067 0.000 1.060 43 A CA 0.116 52.122 52.037 -0.051 0.000 0.759 43 A CB 0.075 19.055 19.000 -0.033 0.000 0.995 43 A HN 0.838 nan 8.150 nan 0.000 0.506 44 A N 1.584 124.360 122.820 -0.074 0.000 2.450 44 A HA 0.495 4.815 4.320 -0.000 0.000 0.255 44 A C 0.467 178.025 177.584 -0.043 0.000 1.096 44 A CA 0.224 52.215 52.037 -0.077 0.000 0.778 44 A CB -0.365 18.590 19.000 -0.074 0.000 1.031 44 A HN 2.087 nan 8.150 nan 0.000 0.494 45 V N 0.632 120.527 119.914 -0.032 0.000 2.713 45 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 45 V C 0.115 176.206 176.094 -0.005 0.000 1.052 45 V CA -1.103 61.191 62.300 -0.009 0.000 0.967 45 V CB 1.286 33.114 31.823 0.010 0.000 1.019 45 V HN 0.893 nan 8.190 nan 0.000 0.459 46 K N 2.515 122.916 120.400 0.001 0.000 2.205 46 K HA 0.648 4.968 4.320 -0.000 0.000 0.279 46 K C 0.126 176.733 176.600 0.013 0.000 1.027 46 K CA -0.183 56.106 56.287 0.003 0.000 0.932 46 K CB 1.344 33.845 32.500 0.001 0.000 1.032 46 K HN 1.093 nan 8.250 nan 0.000 0.466 47 A N 4.909 127.738 122.820 0.014 0.000 2.805 47 A HA 0.140 4.460 4.320 -0.000 0.000 0.301 47 A C -0.958 176.635 177.584 0.016 0.000 1.557 47 A CA -0.414 51.637 52.037 0.023 0.000 1.254 47 A CB -0.339 18.676 19.000 0.026 0.000 1.114 47 A HN 0.732 nan 8.150 nan 0.000 0.553 48 E N 1.410 121.619 120.200 0.015 0.000 2.115 48 E HA 0.571 4.921 4.350 -0.000 0.000 0.282 48 E C 0.849 177.450 176.600 0.002 0.000 0.987 48 E CA 0.574 56.977 56.400 0.006 0.000 0.797 48 E CB 1.084 30.786 29.700 0.003 0.000 1.086 48 E HN 1.104 nan 8.360 nan 0.000 0.397 49 G N 3.645 112.444 108.800 -0.002 0.000 2.482 49 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 49 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 49 G C -2.389 172.503 174.900 -0.013 0.000 1.271 49 G CA -0.712 44.380 45.100 -0.013 0.000 0.944 49 G HN 0.562 nan 8.290 nan 0.000 0.568 50 P HA 0.436 nan 4.420 nan 0.000 0.282 50 P C -2.565 174.719 177.300 -0.026 0.000 1.249 50 P CA -1.240 61.841 63.100 -0.031 0.000 0.806 50 P CB 0.816 32.484 31.700 -0.052 0.000 0.984 51 P HA -0.074 nan 4.420 nan 0.000 0.266 51 P C 1.242 178.527 177.300 -0.024 0.000 1.195 51 P CA 0.036 63.142 63.100 0.010 0.000 0.768 51 P CB 0.516 32.230 31.700 0.024 0.000 0.838 52 V N 0.771 120.676 119.914 -0.016 0.000 3.026 52 V HA -0.207 3.913 4.120 -0.000 0.000 0.265 52 V C 2.054 178.125 176.094 -0.038 0.000 1.121 52 V CA 1.865 64.120 62.300 -0.076 0.000 1.142 52 V CB -2.090 29.706 31.823 -0.046 0.000 0.730 52 V HN 0.572 nan 8.190 nan 0.000 0.503 53 S N 0.729 116.429 115.700 -0.001 0.000 2.370 53 S HA -0.331 4.139 4.470 -0.000 0.000 0.226 53 S C 1.922 176.519 174.600 -0.006 0.000 1.033 53 S CA 1.902 60.111 58.200 0.015 0.000 1.011 53 S CB -0.622 62.595 63.200 0.028 0.000 0.852 53 S HN 0.737 nan 8.310 nan 0.000 0.457 54 Q N 0.751 120.533 119.800 -0.030 0.000 1.990 54 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 54 Q C 2.551 178.500 176.000 -0.084 0.000 0.980 54 Q CA 1.618 57.394 55.803 -0.046 0.000 0.832 54 Q CB -0.556 28.152 28.738 -0.050 0.000 0.897 54 Q HN 0.477 nan 8.270 nan 0.000 0.427 55 V N -0.061 119.757 119.914 -0.160 0.000 2.261 55 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 55 V C 0.988 176.894 176.094 -0.312 0.000 1.047 55 V CA 1.549 63.668 62.300 -0.302 0.000 1.015 55 V CB -0.584 30.925 31.823 -0.523 0.000 0.642 55 V HN 0.190 nan 8.190 nan 0.000 0.446 56 Y N -0.196 120.025 120.300 -0.130 0.000 2.436 56 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 56 Y C 1.493 177.348 175.900 -0.075 0.000 1.318 56 Y CA -0.721 57.301 58.100 -0.130 0.000 1.493 56 Y CB 0.550 38.863 38.460 -0.245 0.000 1.547 56 Y HN -0.164 nan 8.280 nan 0.000 0.549 57 K N -0.324 120.173 120.400 0.162 0.000 2.262 57 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 57 K C 0.222 176.873 176.600 0.085 0.000 1.058 57 K CA 0.749 57.090 56.287 0.090 0.000 0.974 57 K CB 0.245 32.789 32.500 0.074 0.000 0.910 57 K HN 0.371 nan 8.250 nan 0.000 0.484 58 N N 0.839 119.603 118.700 0.106 0.000 2.571 58 N HA 0.097 4.837 4.740 -0.000 0.000 0.298 58 N C -1.795 173.819 175.510 0.173 0.000 1.671 58 N CA -0.080 53.047 53.050 0.130 0.000 0.900 58 N CB 0.920 39.488 38.487 0.135 0.000 1.365 58 N HN -0.226 nan 8.380 nan 0.000 0.493 59 V N 1.781 121.771 119.914 0.127 0.000 2.328 59 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 59 V C 1.000 177.175 176.094 0.135 0.000 1.021 59 V CA -0.408 61.977 62.300 0.141 0.000 0.838 59 V CB 1.445 33.304 31.823 0.059 0.000 0.999 59 V HN 0.239 nan 8.190 nan 0.000 0.447 60 K N 2.951 123.438 120.400 0.146 0.000 2.190 60 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 60 K C 1.544 178.216 176.600 0.119 0.000 1.045 60 K CA 0.736 57.094 56.287 0.119 0.000 0.976 60 K CB 0.497 33.065 32.500 0.114 0.000 0.849 60 K HN 0.523 nan 8.250 nan 0.000 0.468 61 V N 1.466 121.459 119.914 0.131 0.000 2.374 61 V HA -0.038 4.082 4.120 -0.000 0.000 0.241 61 V C 1.826 178.008 176.094 0.147 0.000 1.034 61 V CA 1.034 63.407 62.300 0.121 0.000 1.037 61 V CB -0.181 31.702 31.823 0.099 0.000 0.682 61 V HN 0.133 nan 8.190 nan 0.000 0.463 62 L N 1.226 122.575 121.223 0.210 0.000 2.737 62 L HA 0.308 4.648 4.340 -0.000 0.000 0.236 62 L C 2.116 179.167 176.870 0.301 0.000 1.219 62 L CA 0.378 55.376 54.840 0.263 0.000 1.021 62 L CB -0.626 41.604 42.059 0.285 0.000 1.291 62 L HN 0.374 nan 8.230 nan 0.000 0.470 63 G N 1.356 110.274 108.800 0.198 0.000 2.462 63 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 63 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 63 G C 1.370 176.340 174.900 0.116 0.000 1.121 63 G CA 0.906 46.089 45.100 0.138 0.000 0.758 63 G HN 0.629 nan 8.290 nan 0.000 0.559 64 N N 0.120 118.893 118.700 0.122 0.000 2.422 64 N HA 0.057 4.797 4.740 -0.000 0.000 0.181 64 N C 0.808 176.384 175.510 0.111 0.000 1.080 64 N CA -0.153 52.954 53.050 0.095 0.000 0.893 64 N CB -0.366 38.170 38.487 0.081 0.000 0.973 64 N HN 0.251 nan 8.380 nan 0.000 0.456 65 L N 2.036 123.360 121.223 0.168 0.000 2.453 65 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 65 L C 0.989 177.956 176.870 0.162 0.000 1.182 65 L CA -0.318 54.638 54.840 0.192 0.000 0.858 65 L CB 0.452 42.698 42.059 0.311 0.000 1.120 65 L HN 0.212 nan 8.230 nan 0.000 0.474 66 T N -1.309 113.318 114.554 0.122 0.000 2.795 66 T HA -0.035 4.315 4.350 -0.000 0.000 0.314 66 T C 1.011 175.802 174.700 0.150 0.000 1.069 66 T CA -0.327 61.827 62.100 0.091 0.000 1.071 66 T CB 0.992 69.897 68.868 0.061 0.000 0.988 66 T HN 0.752 nan 8.240 nan 0.000 0.543 67 E N 0.875 121.134 120.200 0.098 0.000 2.058 67 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 67 E C 2.412 179.152 176.600 0.234 0.000 0.997 67 E CA 1.323 57.822 56.400 0.165 0.000 0.801 67 E CB -0.596 29.114 29.700 0.016 0.000 0.746 67 E HN 0.832 nan 8.360 nan 0.000 0.450 68 A N 1.082 123.986 122.820 0.140 0.000 1.883 68 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 68 A C 1.916 179.577 177.584 0.127 0.000 1.186 68 A CA 1.872 53.978 52.037 0.116 0.000 0.624 68 A CB -0.619 18.421 19.000 0.066 0.000 0.822 68 A HN 0.333 nan 8.150 nan 0.000 0.444 69 E N -1.400 118.879 120.200 0.131 0.000 2.058 69 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 69 E C 1.802 178.501 176.600 0.165 0.000 0.997 69 E CA 1.453 57.928 56.400 0.125 0.000 0.801 69 E CB -0.338 29.435 29.700 0.122 0.000 0.746 69 E HN 0.688 nan 8.360 nan 0.000 0.450 70 F N 1.448 121.454 119.950 0.094 0.000 2.095 70 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 70 F C 1.954 177.788 175.800 0.058 0.000 1.104 70 F CA 1.381 59.438 58.000 0.095 0.000 1.232 70 F CB -0.067 39.027 39.000 0.156 0.000 0.987 70 F HN -0.091 nan 8.300 nan 0.000 0.475 71 L N -0.184 121.205 121.223 0.277 0.000 2.201 71 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 71 L C 2.586 179.458 176.870 0.003 0.000 1.105 71 L CA 1.231 56.147 54.840 0.128 0.000 0.775 71 L CB -0.723 41.444 42.059 0.180 0.000 0.913 71 L HN 0.115 nan 8.230 nan 0.000 0.440 72 R N 0.061 120.577 120.500 0.026 0.000 2.083 72 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 72 R C 2.242 178.526 176.300 -0.027 0.000 1.137 72 R CA 2.190 58.298 56.100 0.013 0.000 0.951 72 R CB -0.326 30.004 30.300 0.051 0.000 0.851 72 R HN 0.212 nan 8.270 nan 0.000 0.434 73 T N 1.130 115.648 114.554 -0.060 0.000 2.674 73 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 73 T C 1.808 176.342 174.700 -0.277 0.000 1.039 73 T CA 1.530 63.543 62.100 -0.146 0.000 1.150 73 T CB -0.111 68.647 68.868 -0.182 0.000 0.864 73 T HN 0.169 nan 8.240 nan 0.000 0.427 74 M N 1.303 120.712 119.600 -0.318 0.000 2.202 74 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 74 M C 2.415 178.600 176.300 -0.192 0.000 1.063 74 M CA 1.494 56.640 55.300 -0.255 0.000 1.097 74 M CB -1.615 30.858 32.600 -0.211 0.000 1.382 74 M HN 0.289 nan 8.290 nan 0.000 0.413 75 T N 0.715 115.159 114.554 -0.184 0.000 2.812 75 T HA 0.006 4.356 4.350 -0.000 0.000 0.264 75 T C 1.924 176.425 174.700 -0.332 0.000 1.042 75 T CA 1.447 63.436 62.100 -0.184 0.000 1.140 75 T CB -0.270 68.525 68.868 -0.123 0.000 0.870 75 T HN 0.476 nan 8.240 nan 0.000 0.445 76 A N 1.376 123.899 122.820 -0.495 0.000 1.877 76 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 76 A C 2.296 179.192 177.584 -1.147 0.000 1.186 76 A CA 1.180 52.585 52.037 -1.053 0.000 0.620 76 A CB -0.870 17.250 19.000 -1.467 0.000 0.822 76 A HN 0.496 nan 8.150 nan 0.000 0.443 77 I N -0.259 119.938 120.570 -0.623 0.000 2.194 77 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 77 I C 2.576 178.607 176.117 -0.143 0.000 1.093 77 I CA 1.910 63.087 61.300 -0.205 0.000 1.355 77 I CB -0.661 37.264 38.000 -0.126 0.000 1.046 77 I HN 0.291 nan 8.210 nan 0.000 0.413 78 T N 0.464 114.909 114.554 -0.181 0.000 2.746 78 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 78 T C 1.628 176.272 174.700 -0.093 0.000 1.039 78 T CA 1.733 63.773 62.100 -0.100 0.000 1.142 78 T CB -0.350 68.472 68.868 -0.076 0.000 0.866 78 T HN 0.617 nan 8.240 nan 0.000 0.444 79 E N -0.446 119.645 120.200 -0.181 0.000 2.358 79 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 79 E C 1.647 178.289 176.600 0.070 0.000 1.010 79 E CA 0.431 56.768 56.400 -0.106 0.000 0.856 79 E CB -0.175 29.416 29.700 -0.181 0.000 0.795 79 E HN 0.497 nan 8.360 nan 0.000 0.504 80 W N 0.806 122.133 121.300 0.045 0.000 2.481 80 W HA 0.118 4.778 4.660 0.000 0.000 0.293 80 W C 1.993 178.566 176.519 0.090 0.000 1.201 80 W CA 0.235 57.678 57.345 0.163 0.000 1.328 80 W CB -0.244 29.285 29.460 0.115 0.000 1.112 80 W HN 0.010 nan 8.180 nan 0.000 0.546 81 V N -0.309 119.711 119.914 0.176 0.000 2.743 81 V HA 0.015 4.135 4.120 -0.000 0.000 0.237 81 V C 1.095 177.116 176.094 -0.122 0.000 1.113 81 V CA 1.494 63.759 62.300 -0.059 0.000 1.141 81 V CB -0.472 31.201 31.823 -0.250 0.000 0.873 81 V HN 0.072 nan 8.190 nan 0.000 0.486 82 S N 0.088 115.710 115.700 -0.131 0.000 2.272 82 S HA 0.322 4.792 4.470 -0.000 0.000 0.207 82 S C -1.577 172.961 174.600 -0.103 0.000 1.336 82 S CA -0.864 57.199 58.200 -0.229 0.000 1.259 82 S CB 0.754 63.769 63.200 -0.309 0.000 1.130 82 S HN 0.353 nan 8.310 nan 0.000 0.444 83 P HA -0.130 nan 4.420 nan 0.000 0.217 83 P C 1.301 178.589 177.300 -0.020 0.000 1.151 83 P CA 1.187 64.275 63.100 -0.019 0.000 0.828 83 P CB 0.094 31.805 31.700 0.017 0.000 0.788 84 Q N 0.072 119.852 119.800 -0.033 0.000 2.224 84 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 84 Q C 1.735 177.728 176.000 -0.012 0.000 0.970 84 Q CA 1.439 57.229 55.803 -0.022 0.000 0.865 84 Q CB -0.275 28.445 28.738 -0.030 0.000 0.922 84 Q HN 0.417 nan 8.270 nan 0.000 0.445 85 E N -0.687 119.497 120.200 -0.028 0.000 2.251 85 E HA 0.230 4.580 4.350 -0.000 0.000 0.194 85 E C 0.784 177.429 176.600 0.074 0.000 0.964 85 E CA 0.625 57.048 56.400 0.038 0.000 0.868 85 E CB 0.324 30.054 29.700 0.050 0.000 0.828 85 E HN 0.364 nan 8.360 nan 0.000 0.481 86 G N -0.189 108.638 108.800 0.046 0.000 2.698 86 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.225 86 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.225 86 G C 0.992 175.947 174.900 0.091 0.000 1.345 86 G CA -0.524 44.608 45.100 0.052 0.000 0.871 86 G HN 0.212 nan 8.290 nan 0.000 0.540 87 C N -0.002 119.350 119.300 0.087 0.000 2.411 87 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 87 C C 3.137 178.237 174.990 0.183 0.000 1.288 87 C CA 2.222 61.325 59.018 0.142 0.000 1.764 87 C CB -1.722 26.092 27.740 0.123 0.000 1.974 87 C HN 1.114 nan 8.230 nan 0.000 0.498 88 T N -1.840 112.794 114.554 0.134 0.000 3.113 88 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 88 T C 1.375 176.101 174.700 0.043 0.000 1.143 88 T CA 0.623 62.785 62.100 0.102 0.000 1.090 88 T CB -0.560 68.350 68.868 0.071 0.000 0.922 88 T HN 0.559 nan 8.240 nan 0.000 0.521 89 Y N 1.441 121.730 120.300 -0.018 0.000 2.256 89 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 89 Y C 2.124 177.949 175.900 -0.125 0.000 1.155 89 Y CA 0.290 58.348 58.100 -0.070 0.000 1.203 89 Y CB -0.391 38.023 38.460 -0.077 0.000 0.980 89 Y HN 0.372 nan 8.280 nan 0.000 0.530 90 C N -1.780 117.391 119.300 -0.215 0.000 3.364 90 C HA 0.296 4.756 4.460 -0.000 0.000 0.340 90 C C 0.173 174.996 174.990 -0.279 0.000 1.336 90 C CA -0.493 58.340 59.018 -0.308 0.000 1.778 90 C CB -0.615 26.938 27.740 -0.311 0.000 2.398 90 C HN 0.249 nan 8.230 nan 0.000 0.667 91 H N 1.322 120.408 119.070 0.026 0.000 2.529 91 H HA 0.329 4.885 4.556 -0.000 0.000 0.348 91 H C -1.200 174.123 175.328 -0.008 0.000 1.152 91 H CA -0.108 55.972 56.048 0.053 0.000 1.202 91 H CB 1.167 30.968 29.762 0.065 0.000 1.562 91 H HN 0.183 nan 8.280 nan 0.000 0.515 92 D N 1.389 121.861 120.400 0.120 0.000 2.371 92 D HA -0.041 4.599 4.640 -0.000 0.000 0.256 92 D C 1.347 177.688 176.300 0.067 0.000 1.193 92 D CA 0.185 54.216 54.000 0.052 0.000 0.881 92 D CB 0.739 41.545 40.800 0.011 0.000 1.143 92 D HN 0.564 nan 8.370 nan 0.000 0.473 93 E N 2.719 122.947 120.200 0.047 0.000 2.197 93 E HA -0.342 4.008 4.350 -0.000 0.000 0.205 93 E C 0.489 177.103 176.600 0.023 0.000 1.029 93 E CA 1.600 58.023 56.400 0.037 0.000 0.828 93 E CB 0.163 29.879 29.700 0.025 0.000 0.737 93 E HN 0.542 nan 8.360 nan 0.000 0.464 94 N N -0.547 118.164 118.700 0.018 0.000 2.250 94 N HA 0.033 4.773 4.740 -0.000 0.000 0.190 94 N C -0.617 174.899 175.510 0.009 0.000 1.116 94 N CA -0.030 53.026 53.050 0.011 0.000 0.881 94 N CB 0.733 39.224 38.487 0.008 0.000 1.006 94 N HN -0.061 nan 8.380 nan 0.000 0.491 95 N N 0.605 119.313 118.700 0.013 0.000 2.533 95 N HA 0.243 4.983 4.740 -0.000 0.000 0.289 95 N C -0.118 175.411 175.510 0.032 0.000 1.103 95 N CA -0.215 52.841 53.050 0.011 0.000 0.877 95 N CB 1.125 39.611 38.487 -0.001 0.000 1.419 95 N HN -0.100 nan 8.380 nan 0.000 0.517 96 L N 1.460 122.692 121.223 0.015 0.000 2.270 96 L HA 0.165 4.505 4.340 -0.000 0.000 0.210 96 L C 1.880 178.850 176.870 0.166 0.000 1.104 96 L CA 0.774 55.620 54.840 0.010 0.000 0.804 96 L CB -0.146 41.791 42.059 -0.204 0.000 0.937 96 L HN 0.560 nan 8.230 nan 0.000 0.450 97 A N -0.612 122.252 122.820 0.074 0.000 2.167 97 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 97 A C 1.431 178.949 177.584 -0.111 0.000 1.151 97 A CA 0.279 52.354 52.037 0.063 0.000 0.735 97 A CB -0.229 18.798 19.000 0.045 0.000 0.802 97 A HN 0.279 nan 8.150 nan 0.000 0.467 98 S N 0.578 116.205 115.700 -0.123 0.000 2.537 98 S HA 0.062 4.532 4.470 -0.000 0.000 0.286 98 S C 0.478 174.714 174.600 -0.608 0.000 1.299 98 S CA -0.153 57.903 58.200 -0.240 0.000 1.067 98 S CB 0.158 63.286 63.200 -0.120 0.000 0.864 98 S HN 0.524 nan 8.310 nan 0.000 0.494 99 E N 3.847 123.678 120.200 -0.615 0.000 2.394 99 E HA 0.185 4.535 4.350 -0.000 0.000 0.191 99 E C 1.599 178.028 176.600 -0.286 0.000 1.044 99 E CA 0.061 56.028 56.400 -0.722 0.000 0.939 99 E CB 0.018 29.474 29.700 -0.408 0.000 1.089 99 E HN 0.756 nan 8.360 nan 0.000 0.456 100 A N 1.773 124.461 122.820 -0.220 0.000 1.940 100 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 100 A C 1.088 178.633 177.584 -0.064 0.000 1.176 100 A CA 1.151 53.125 52.037 -0.106 0.000 0.631 100 A CB -0.055 18.895 19.000 -0.084 0.000 0.814 100 A HN 0.075 nan 8.150 nan 0.000 0.446 101 K N -0.523 119.822 120.400 -0.091 0.000 2.130 101 K HA 0.375 4.694 4.320 -0.000 0.000 0.268 101 K C 0.549 177.108 176.600 -0.068 0.000 0.983 101 K CA -0.168 56.056 56.287 -0.105 0.000 0.893 101 K CB 0.920 33.283 32.500 -0.227 0.000 1.066 101 K HN 0.422 nan 8.250 nan 0.000 0.450 102 Y N 1.247 121.521 120.300 -0.044 0.000 2.274 102 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 102 Y C -1.177 174.726 175.900 0.005 0.000 1.145 102 Y CA 0.560 58.658 58.100 -0.004 0.000 1.203 102 Y CB -1.583 36.877 38.460 -0.001 0.000 0.984 102 Y HN 0.475 nan 8.280 nan 0.000 0.533 103 P HA -0.206 nan 4.420 nan 0.000 0.219 103 P C 1.225 178.436 177.300 -0.149 0.000 1.146 103 P CA 1.789 64.633 63.100 -0.426 0.000 0.808 103 P CB -0.330 30.968 31.700 -0.671 0.000 0.779 104 Y N 0.960 121.110 120.300 -0.249 0.000 2.070 104 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 104 Y C 2.056 177.914 175.900 -0.070 0.000 1.148 104 Y CA 1.861 59.848 58.100 -0.188 0.000 1.125 104 Y CB -0.959 37.389 38.460 -0.188 0.000 0.975 104 Y HN -0.167 nan 8.280 nan 0.000 0.492 105 V N -3.058 117.004 119.914 0.247 0.000 2.379 105 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 105 V C 2.147 178.310 176.094 0.114 0.000 1.044 105 V CA 1.494 63.922 62.300 0.213 0.000 1.036 105 V CB -1.524 30.426 31.823 0.211 0.000 0.664 105 V HN 0.255 nan 8.190 nan 0.000 0.453 106 V N 1.491 121.483 119.914 0.131 0.000 2.282 106 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 106 V C 3.133 179.269 176.094 0.069 0.000 1.057 106 V CA 2.523 64.902 62.300 0.131 0.000 1.032 106 V CB -1.446 30.499 31.823 0.204 0.000 0.645 106 V HN 0.654 nan 8.190 nan 0.000 0.447 107 A N -0.602 122.216 122.820 -0.003 0.000 1.972 107 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 107 A C 2.427 179.966 177.584 -0.075 0.000 1.169 107 A CA 1.806 53.806 52.037 -0.061 0.000 0.635 107 A CB -0.560 18.353 19.000 -0.146 0.000 0.810 107 A HN 0.463 nan 8.150 nan 0.000 0.446 108 R N -0.796 119.647 120.500 -0.096 0.000 2.075 108 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 108 R C 2.379 178.699 176.300 0.034 0.000 1.126 108 R CA 1.603 57.665 56.100 -0.063 0.000 0.963 108 R CB -0.178 30.096 30.300 -0.043 0.000 0.858 108 R HN 0.402 nan 8.270 nan 0.000 0.435 109 R N 0.566 121.110 120.500 0.073 0.000 2.092 109 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 109 R C 2.075 178.471 176.300 0.161 0.000 1.119 109 R CA 1.566 57.746 56.100 0.133 0.000 0.970 109 R CB -0.329 30.057 30.300 0.142 0.000 0.864 109 R HN 0.204 nan 8.270 nan 0.000 0.440 110 M N -0.172 119.494 119.600 0.110 0.000 2.229 110 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 110 M C 2.072 178.410 176.300 0.064 0.000 1.063 110 M CA 1.167 56.522 55.300 0.093 0.000 1.114 110 M CB -0.418 32.233 32.600 0.085 0.000 1.387 110 M HN 0.185 nan 8.290 nan 0.000 0.420 111 L N 0.024 121.279 121.223 0.053 0.000 2.046 111 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 111 L C 2.368 179.284 176.870 0.078 0.000 1.077 111 L CA 1.414 56.285 54.840 0.051 0.000 0.747 111 L CB -0.415 41.663 42.059 0.031 0.000 0.896 111 L HN 0.343 nan 8.230 nan 0.000 0.432 112 E N -0.419 119.850 120.200 0.114 0.000 2.031 112 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 112 E C 2.178 178.877 176.600 0.166 0.000 0.994 112 E CA 1.524 58.024 56.400 0.167 0.000 0.800 112 E CB -0.172 29.660 29.700 0.220 0.000 0.752 112 E HN 0.393 nan 8.360 nan 0.000 0.447 113 M N 0.683 120.355 119.600 0.121 0.000 2.106 113 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 113 M C 2.060 178.246 176.300 -0.190 0.000 1.068 113 M CA 1.667 56.771 55.300 -0.327 0.000 1.100 113 M CB -0.149 32.232 32.600 -0.366 0.000 1.351 113 M HN 0.040 nan 8.290 nan 0.000 0.404 114 T N 0.464 114.985 114.554 -0.054 0.000 2.708 114 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 114 T C 1.653 176.362 174.700 0.015 0.000 1.037 114 T CA 1.692 63.779 62.100 -0.022 0.000 1.146 114 T CB -0.265 68.606 68.868 0.005 0.000 0.865 114 T HN 0.496 nan 8.240 nan 0.000 0.435 115 R N 0.973 121.499 120.500 0.043 0.000 2.189 115 R HA 0.162 4.501 4.340 -0.000 0.000 0.223 115 R C 2.654 178.995 176.300 0.068 0.000 1.092 115 R CA 0.883 57.021 56.100 0.063 0.000 0.989 115 R CB -0.327 30.019 30.300 0.077 0.000 0.876 115 R HN 0.333 nan 8.270 nan 0.000 0.457 116 A N 1.468 124.328 122.820 0.066 0.000 1.841 116 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 116 A C 2.124 179.798 177.584 0.151 0.000 1.195 116 A CA 1.187 53.286 52.037 0.103 0.000 0.611 116 A CB -0.501 18.558 19.000 0.100 0.000 0.835 116 A HN 0.157 nan 8.150 nan 0.000 0.443 117 I N 0.398 121.051 120.570 0.139 0.000 2.151 117 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 117 I C 1.853 178.081 176.117 0.185 0.000 1.080 117 I CA 1.488 62.925 61.300 0.229 0.000 1.339 117 I CB -0.429 37.621 38.000 0.084 0.000 1.039 117 I HN 0.313 nan 8.210 nan 0.000 0.409 118 N N -0.256 118.505 118.700 0.101 0.000 2.457 118 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 118 N C 1.649 177.190 175.510 0.053 0.000 1.050 118 N CA 1.195 54.290 53.050 0.075 0.000 0.906 118 N CB -0.059 38.465 38.487 0.061 0.000 0.968 118 N HN 0.373 nan 8.380 nan 0.000 0.445 119 T N -0.081 114.499 114.554 0.044 0.000 3.042 119 T HA 0.154 4.504 4.350 -0.000 0.000 0.245 119 T C 1.245 175.911 174.700 -0.056 0.000 1.029 119 T CA 0.366 62.469 62.100 0.004 0.000 1.120 119 T CB 0.281 69.158 68.868 0.015 0.000 0.917 119 T HN 0.132 nan 8.240 nan 0.000 0.467 120 N N -0.622 118.023 118.700 -0.091 0.000 2.273 120 N HA 0.145 4.885 4.740 -0.000 0.000 0.192 120 N C -0.195 174.963 175.510 -0.586 0.000 1.132 120 N CA 0.137 52.993 53.050 -0.323 0.000 0.887 120 N CB 0.362 38.634 38.487 -0.358 0.000 1.048 120 N HN 0.437 nan 8.380 nan 0.000 0.490 121 W N 0.826 122.132 121.300 0.009 0.000 2.390 121 W HA 0.320 4.980 4.660 -0.000 0.000 0.397 121 W C 1.257 177.772 176.519 -0.007 0.000 0.839 121 W CA -0.402 56.957 57.345 0.023 0.000 2.576 121 W CB 0.272 29.776 29.460 0.073 0.000 1.346 121 W HN -0.164 nan 8.180 nan 0.000 0.708 122 T N 0.482 115.059 114.554 0.038 0.000 2.778 122 T HA -0.231 4.118 4.350 -0.000 0.000 0.269 122 T C 2.004 176.660 174.700 -0.074 0.000 1.050 122 T CA 1.559 63.646 62.100 -0.023 0.000 1.137 122 T CB 0.096 68.913 68.868 -0.084 0.000 0.860 122 T HN 0.189 nan 8.240 nan 0.000 0.468 123 Q N -0.682 119.000 119.800 -0.197 0.000 2.369 123 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 123 Q C 1.706 177.638 176.000 -0.114 0.000 0.963 123 Q CA 1.137 56.682 55.803 -0.429 0.000 0.894 123 Q CB -0.009 27.925 28.738 -1.340 0.000 0.965 123 Q HN 0.657 nan 8.270 nan 0.000 0.475 124 H N -0.530 118.591 119.070 0.085 0.000 2.368 124 H HA -0.003 4.553 4.556 -0.000 0.000 0.311 124 H C 1.778 177.187 175.328 0.135 0.000 1.042 124 H CA 1.381 57.547 56.048 0.197 0.000 1.377 124 H CB 0.206 30.134 29.762 0.276 0.000 1.473 124 H HN 0.019 nan 8.280 nan 0.000 0.593 125 V N -1.477 118.490 119.914 0.089 0.000 3.129 125 V HA 0.366 4.485 4.120 -0.000 0.000 0.259 125 V C 1.549 177.639 176.094 -0.007 0.000 1.116 125 V CA 0.703 63.017 62.300 0.024 0.000 1.127 125 V CB -0.993 30.892 31.823 0.103 0.000 0.742 125 V HN 0.736 nan 8.190 nan 0.000 0.474 126 A N 0.570 123.387 122.820 -0.006 0.000 5.479 126 A HA -0.361 3.958 4.320 -0.000 0.000 0.301 126 A C 1.288 178.871 177.584 -0.001 0.000 1.961 126 A CA 1.795 53.821 52.037 -0.018 0.000 0.716 126 A CB -1.802 17.181 19.000 -0.029 0.000 1.266 126 A HN 0.519 nan 8.150 nan 0.000 0.372 127 Q N -0.457 119.344 119.800 0.001 0.000 2.247 127 Q HA 0.156 4.496 4.340 -0.000 0.000 0.204 127 Q C 1.804 177.817 176.000 0.021 0.000 0.872 127 Q CA 1.120 56.929 55.803 0.011 0.000 0.951 127 Q CB 0.212 28.955 28.738 0.008 0.000 1.099 127 Q HN 0.825 nan 8.270 nan 0.000 0.501 128 T N -0.670 113.895 114.554 0.019 0.000 2.852 128 T HA 0.157 4.507 4.350 -0.000 0.000 0.256 128 T C 0.870 175.593 174.700 0.038 0.000 1.038 128 T CA 0.961 63.079 62.100 0.030 0.000 1.141 128 T CB -0.162 68.717 68.868 0.018 0.000 0.869 128 T HN 0.547 nan 8.240 nan 0.000 0.439 129 G N 0.995 109.813 108.800 0.030 0.000 2.855 129 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.352 129 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.352 129 G C -0.257 174.655 174.900 0.020 0.000 1.415 129 G CA -0.424 44.698 45.100 0.036 0.000 0.871 129 G HN 1.227 nan 8.290 nan 0.000 0.543 130 V N -2.955 116.961 119.914 0.004 0.000 3.126 130 V HA 1.047 5.167 4.120 -0.000 0.000 0.314 130 V C 0.419 176.460 176.094 -0.089 0.000 1.138 130 V CA 0.644 62.916 62.300 -0.046 0.000 1.034 130 V CB 1.833 33.618 31.823 -0.063 0.000 1.075 130 V HN 2.464 nan 8.190 nan 0.000 0.442 131 T N -2.475 111.956 114.554 -0.206 0.000 2.804 131 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 131 T C 0.912 175.375 174.700 -0.396 0.000 1.099 131 T CA 0.133 61.984 62.100 -0.415 0.000 1.011 131 T CB 0.916 69.239 68.868 -0.908 0.000 1.291 131 T HN 0.987 nan 8.240 nan 0.000 0.523 132 C N -0.386 118.676 119.300 -0.398 0.000 2.403 132 C HA -0.056 4.404 4.460 -0.000 0.000 0.279 132 C C 2.187 177.108 174.990 -0.115 0.000 1.269 132 C CA 0.669 59.636 59.018 -0.085 0.000 1.774 132 C CB -1.981 25.843 27.740 0.140 0.000 1.993 132 C HN 0.843 nan 8.230 nan 0.000 0.496 133 Y N 2.284 122.196 120.300 -0.646 0.000 2.242 133 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 133 Y C 2.548 178.192 175.900 -0.427 0.000 1.137 133 Y CA 1.945 59.737 58.100 -0.513 0.000 1.181 133 Y CB -0.700 37.266 38.460 -0.824 0.000 0.989 133 Y HN 0.292 nan 8.280 nan 0.000 0.527 134 T N -0.791 113.531 114.554 -0.387 0.000 2.685 134 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 134 T C 1.939 176.450 174.700 -0.315 0.000 1.034 134 T CA 1.749 63.644 62.100 -0.342 0.000 1.149 134 T CB -0.882 67.843 68.868 -0.238 0.000 0.860 134 T HN 0.479 nan 8.240 nan 0.000 0.449 135 C N -0.299 118.836 119.300 -0.276 0.000 2.520 135 C HA 0.139 4.599 4.460 -0.000 0.000 0.291 135 C C 2.618 177.384 174.990 -0.373 0.000 1.364 135 C CA -0.288 58.554 59.018 -0.294 0.000 1.781 135 C CB -0.901 26.655 27.740 -0.307 0.000 2.171 135 C HN 0.600 nan 8.230 nan 0.000 0.516 136 H N 0.798 119.728 119.070 -0.234 0.000 2.423 136 H HA 0.014 4.570 4.556 -0.000 0.000 0.297 136 H C 0.627 175.780 175.328 -0.293 0.000 1.075 136 H CA 0.899 56.830 56.048 -0.195 0.000 1.342 136 H CB -0.032 29.669 29.762 -0.101 0.000 1.395 136 H HN 0.284 nan 8.280 nan 0.000 0.530 137 R N -0.513 119.684 120.500 -0.505 0.000 3.416 137 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 137 R C 1.102 177.247 176.300 -0.258 0.000 1.053 137 R CA 0.802 56.431 56.100 -0.784 0.000 0.705 137 R CB -2.721 27.294 30.300 -0.474 0.000 1.124 137 R HN 0.790 nan 8.270 nan 0.000 0.444 138 G N -1.679 107.120 108.800 -0.002 0.000 2.159 138 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.256 138 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.256 138 G C 0.174 175.102 174.900 0.045 0.000 0.977 138 G CA 0.931 46.120 45.100 0.149 0.000 0.652 138 G HN 1.001 nan 8.290 nan 0.000 0.531 139 T N -3.526 111.040 114.554 0.020 0.000 2.906 139 T HA 0.715 5.065 4.350 -0.000 0.000 0.295 139 T C -1.624 173.114 174.700 0.063 0.000 1.061 139 T CA -1.179 60.912 62.100 -0.015 0.000 1.000 139 T CB 3.234 72.082 68.868 -0.033 0.000 1.103 139 T HN -0.134 nan 8.240 nan 0.000 0.486 140 P HA 0.041 nan 4.420 nan 0.000 0.216 140 P C 0.417 177.865 177.300 0.247 0.000 1.153 140 P CA 0.216 63.321 63.100 0.009 0.000 0.848 140 P CB 0.026 31.591 31.700 -0.226 0.000 0.787 141 L N 0.961 122.256 121.223 0.119 0.000 2.315 141 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 141 L C -2.528 174.327 176.870 -0.025 0.000 1.089 141 L CA -2.697 52.184 54.840 0.069 0.000 0.833 141 L CB -0.051 42.032 42.059 0.040 0.000 1.170 141 L HN -0.172 nan 8.230 nan 0.000 0.442 142 P HA 0.140 nan 4.420 nan 0.000 0.268 142 P C -2.242 174.936 177.300 -0.205 0.000 1.205 142 P CA -1.076 61.860 63.100 -0.274 0.000 0.771 142 P CB 0.044 31.491 31.700 -0.421 0.000 0.858 143 P HA -0.081 nan 4.420 nan 0.000 0.222 143 P C -0.435 176.528 177.300 -0.562 0.000 1.153 143 P CA 1.461 64.328 63.100 -0.390 0.000 0.798 143 P CB 0.133 31.554 31.700 -0.464 0.000 0.796 144 Y N 0.753 120.985 120.300 -0.114 0.000 2.447 144 Y HA 0.370 4.920 4.550 -0.000 0.000 0.325 144 Y C 0.500 176.315 175.900 -0.142 0.000 0.976 144 Y CA -1.054 56.986 58.100 -0.100 0.000 1.280 144 Y CB 1.405 39.816 38.460 -0.081 0.000 1.104 144 Y HN -0.234 nan 8.280 nan 0.000 0.486 145 V N 0.116 119.998 119.914 -0.053 0.000 3.130 145 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 145 V C -0.820 175.091 176.094 -0.305 0.000 1.158 145 V CA -1.247 60.934 62.300 -0.198 0.000 1.029 145 V CB 2.508 34.178 31.823 -0.256 0.000 1.057 145 V HN 0.376 nan 8.190 nan 0.000 0.436 146 R N 0.535 120.701 120.500 -0.555 0.000 2.670 146 R HA 0.681 5.021 4.340 -0.000 0.000 0.289 146 R C -1.342 174.498 176.300 -0.767 0.000 0.965 146 R CA -0.692 54.940 56.100 -0.780 0.000 0.899 146 R CB 1.493 30.784 30.300 -1.682 0.000 1.173 146 R HN 0.882 nan 8.270 nan 0.000 0.456 147 Y N 0.716 120.824 120.300 -0.320 0.000 2.518 147 Y HA 0.319 4.869 4.550 -0.000 0.000 0.332 147 Y C 1.704 177.588 175.900 -0.027 0.000 1.276 147 Y CA -0.661 57.358 58.100 -0.133 0.000 1.418 147 Y CB 0.769 39.173 38.460 -0.093 0.000 1.527 147 Y HN 0.334 nan 8.280 nan 0.000 0.549 148 L N 0.863 122.222 121.223 0.226 0.000 2.627 148 L HA 0.073 4.413 4.340 -0.000 0.000 0.233 148 L C 0.003 176.957 176.870 0.141 0.000 1.144 148 L CA 0.516 55.475 54.840 0.200 0.000 0.892 148 L CB -0.707 41.434 42.059 0.136 0.000 1.039 148 L HN 0.641 nan 8.230 nan 0.000 0.442 149 E N -0.884 119.389 120.200 0.122 0.000 2.393 149 E HA 0.474 4.824 4.350 -0.000 0.000 0.273 149 E C -2.833 173.771 176.600 0.007 0.000 0.918 149 E CA -2.611 53.837 56.400 0.078 0.000 0.773 149 E CB 1.497 31.242 29.700 0.074 0.000 1.275 149 E HN -0.241 nan 8.360 nan 0.000 0.451 150 P HA 0.092 nan 4.420 nan 0.000 0.269 150 P C -0.661 176.580 177.300 -0.098 0.000 1.209 150 P CA 0.201 63.202 63.100 -0.166 0.000 0.776 150 P CB 0.659 32.228 31.700 -0.219 0.000 0.876 151 T N -0.148 114.343 114.554 -0.105 0.000 2.883 151 T HA 0.781 5.131 4.350 -0.000 0.000 0.296 151 T C -1.054 173.613 174.700 -0.054 0.000 1.117 151 T CA -0.731 61.329 62.100 -0.067 0.000 1.006 151 T CB 1.032 69.879 68.868 -0.034 0.000 1.191 151 T HN 0.116 nan 8.240 nan 0.000 0.508 152 L N 0.918 122.112 121.223 -0.048 0.000 2.479 152 L HA 0.729 5.069 4.340 -0.000 0.000 0.255 152 L C -2.532 174.321 176.870 -0.028 0.000 1.026 152 L CA -2.177 52.644 54.840 -0.032 0.000 0.842 152 L CB 1.841 43.872 42.059 -0.046 0.000 1.444 152 L HN 0.544 nan 8.230 nan 0.000 0.409 153 P HA 0.085 nan 4.420 nan 0.000 0.269 153 P C 1.058 178.369 177.300 0.018 0.000 1.205 153 P CA 0.043 63.145 63.100 0.003 0.000 0.780 153 P CB 0.494 32.194 31.700 0.000 0.000 0.858 154 L N -0.509 120.759 121.223 0.075 0.000 2.083 154 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 154 L C 1.293 178.205 176.870 0.069 0.000 1.083 154 L CA 1.222 56.158 54.840 0.160 0.000 0.752 154 L CB -0.572 41.656 42.059 0.282 0.000 0.899 154 L HN 0.458 nan 8.230 nan 0.000 0.433 155 N N 1.324 120.000 118.700 -0.041 0.000 2.415 155 N HA -0.028 4.712 4.740 -0.000 0.000 0.246 155 N C 0.436 175.810 175.510 -0.228 0.000 1.078 155 N CA -0.132 52.691 53.050 -0.378 0.000 0.942 155 N CB 0.707 39.037 38.487 -0.263 0.000 1.140 155 N HN 0.170 nan 8.380 nan 0.000 0.501 156 N N 3.202 121.753 118.700 -0.248 0.000 2.571 156 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 156 N C 0.653 176.095 175.510 -0.113 0.000 1.154 156 N CA 0.641 53.614 53.050 -0.128 0.000 0.907 156 N CB 0.005 38.442 38.487 -0.083 0.000 0.977 156 N HN 0.456 nan 8.380 nan 0.000 0.449 157 R N -0.304 120.109 120.500 -0.146 0.000 2.275 157 R HA 0.136 4.476 4.340 -0.000 0.000 0.199 157 R C -0.129 176.133 176.300 -0.063 0.000 0.989 157 R CA 0.295 56.337 56.100 -0.097 0.000 1.016 157 R CB 0.089 30.324 30.300 -0.108 0.000 0.918 157 R HN 0.484 nan 8.270 nan 0.000 0.473 158 E N 0.948 121.110 120.200 -0.062 0.000 2.283 158 E HA 0.119 4.469 4.350 -0.000 0.000 0.271 158 E C -0.555 176.030 176.600 -0.026 0.000 1.031 158 E CA -0.323 56.057 56.400 -0.033 0.000 0.868 158 E CB 1.320 31.006 29.700 -0.023 0.000 1.094 158 E HN -0.043 nan 8.360 nan 0.000 0.401 159 T N 2.407 116.952 114.554 -0.014 0.000 2.780 159 T HA 0.282 4.632 4.350 -0.000 0.000 0.294 159 T C -2.288 172.409 174.700 -0.006 0.000 0.949 159 T CA -1.740 60.354 62.100 -0.010 0.000 1.074 159 T CB 0.574 69.440 68.868 -0.004 0.000 0.910 159 T HN 0.183 nan 8.240 nan 0.000 0.501 160 P HA 0.189 nan 4.420 nan 0.000 0.268 160 P C 0.630 177.937 177.300 0.012 0.000 1.205 160 P CA -0.395 62.703 63.100 -0.005 0.000 0.771 160 P CB 0.289 31.982 31.700 -0.012 0.000 0.858 161 T N -1.131 113.433 114.554 0.015 0.000 2.754 161 T HA 0.056 4.405 4.350 -0.000 0.000 0.286 161 T C 1.286 176.028 174.700 0.071 0.000 0.997 161 T CA 0.195 62.319 62.100 0.040 0.000 0.982 161 T CB 0.293 69.180 68.868 0.032 0.000 1.027 161 T HN 0.412 nan 8.240 nan 0.000 0.529 162 H N 0.487 119.548 119.070 -0.014 0.000 2.290 162 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 162 H C 1.901 177.219 175.328 -0.016 0.000 1.087 162 H CA 2.456 58.494 56.048 -0.016 0.000 1.291 162 H CB -0.958 28.797 29.762 -0.012 0.000 1.369 162 H HN 0.380 nan 8.280 nan 0.000 0.492 163 V N 0.934 120.754 119.914 -0.155 0.000 2.407 163 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 163 V C 2.259 178.272 176.094 -0.136 0.000 1.055 163 V CA 2.138 64.311 62.300 -0.212 0.000 1.049 163 V CB -0.544 31.217 31.823 -0.103 0.000 0.662 163 V HN 0.479 nan 8.190 nan 0.000 0.455 164 E N -0.051 120.102 120.200 -0.078 0.000 2.204 164 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 164 E C 1.166 177.727 176.600 -0.065 0.000 0.989 164 E CA 0.137 56.500 56.400 -0.062 0.000 0.824 164 E CB -0.021 29.656 29.700 -0.037 0.000 0.756 164 E HN 0.532 nan 8.360 nan 0.000 0.477 165 R N 1.120 121.582 120.500 -0.063 0.000 2.522 165 R HA -0.012 4.328 4.340 -0.000 0.000 0.284 165 R C 1.207 177.466 176.300 -0.068 0.000 1.032 165 R CA -0.288 55.782 56.100 -0.051 0.000 1.049 165 R CB 0.854 31.152 30.300 -0.004 0.000 0.956 165 R HN 0.011 nan 8.270 nan 0.000 0.422 166 V N 3.551 123.423 119.914 -0.069 0.000 2.688 166 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 166 V C 1.154 177.218 176.094 -0.050 0.000 1.084 166 V CA 2.040 64.304 62.300 -0.060 0.000 1.103 166 V CB -0.207 31.560 31.823 -0.093 0.000 0.688 166 V HN 0.734 nan 8.190 nan 0.000 0.480 167 E N -0.416 119.753 120.200 -0.053 0.000 2.216 167 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 167 E C 1.008 177.577 176.600 -0.052 0.000 0.988 167 E CA 0.684 57.059 56.400 -0.042 0.000 0.834 167 E CB -0.166 29.522 29.700 -0.020 0.000 0.772 167 E HN 0.540 nan 8.360 nan 0.000 0.479 168 T N 1.722 116.221 114.554 -0.092 0.000 2.978 168 T HA 0.139 4.489 4.350 -0.000 0.000 0.278 168 T C 0.747 175.391 174.700 -0.093 0.000 0.945 168 T CA -0.158 61.846 62.100 -0.159 0.000 1.070 168 T CB 0.453 69.106 68.868 -0.358 0.000 0.948 168 T HN 0.041 nan 8.240 nan 0.000 0.617 169 R N 1.716 122.177 120.500 -0.066 0.000 2.105 169 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 169 R C 2.680 178.970 176.300 -0.016 0.000 1.135 169 R CA 1.567 57.641 56.100 -0.044 0.000 0.967 169 R CB -0.383 29.879 30.300 -0.065 0.000 0.861 169 R HN 0.668 nan 8.270 nan 0.000 0.442 170 S N -0.584 115.091 115.700 -0.042 0.000 2.469 170 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 170 S C 1.728 176.317 174.600 -0.019 0.000 0.998 170 S CA 0.964 59.146 58.200 -0.029 0.000 0.957 170 S CB -0.076 63.097 63.200 -0.045 0.000 0.764 170 S HN 0.478 nan 8.310 nan 0.000 0.514 171 G N -0.652 108.131 108.800 -0.029 0.000 3.337 171 G HA2 0.209 4.169 3.960 -0.000 0.000 0.246 171 G HA3 0.209 4.169 3.960 -0.000 0.000 0.246 171 G C 0.600 175.496 174.900 -0.007 0.000 1.131 171 G CA -0.281 44.796 45.100 -0.038 0.000 0.773 171 G HN 0.437 nan 8.290 nan 0.000 0.544 172 Y N 1.136 121.385 120.300 -0.086 0.000 2.114 172 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 172 Y C 2.557 178.411 175.900 -0.077 0.000 1.143 172 Y CA 1.710 59.761 58.100 -0.081 0.000 1.135 172 Y CB -0.234 38.178 38.460 -0.078 0.000 0.980 172 Y HN 0.035 nan 8.280 nan 0.000 0.499 173 V N -0.661 119.204 119.914 -0.081 0.000 2.469 173 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 173 V C 2.215 178.183 176.094 -0.211 0.000 1.064 173 V CA 1.756 63.957 62.300 -0.164 0.000 1.066 173 V CB -0.723 31.079 31.823 -0.035 0.000 0.667 173 V HN 0.391 nan 8.190 nan 0.000 0.461 174 V N -0.652 119.159 119.914 -0.172 0.000 2.535 174 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 174 V C 2.465 178.426 176.094 -0.223 0.000 1.045 174 V CA 1.362 63.553 62.300 -0.181 0.000 1.058 174 V CB -0.686 31.062 31.823 -0.125 0.000 0.689 174 V HN 0.441 nan 8.190 nan 0.000 0.461 175 R N -0.406 119.954 120.500 -0.233 0.000 2.120 175 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 175 R C 2.156 178.305 176.300 -0.250 0.000 1.123 175 R CA 1.182 57.149 56.100 -0.221 0.000 0.975 175 R CB -0.372 29.805 30.300 -0.205 0.000 0.866 175 R HN 0.322 nan 8.270 nan 0.000 0.446 176 L N 0.348 121.349 121.223 -0.371 0.000 2.095 176 L HA 0.068 4.408 4.340 -0.000 0.000 0.204 176 L C 2.226 178.999 176.870 -0.162 0.000 1.080 176 L CA 1.570 56.235 54.840 -0.292 0.000 0.759 176 L CB -0.779 41.009 42.059 -0.452 0.000 0.914 176 L HN 0.061 nan 8.230 nan 0.000 0.439 177 A N -0.703 121.986 122.820 -0.217 0.000 1.933 177 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 177 A C 2.134 179.518 177.584 -0.334 0.000 1.175 177 A CA 1.423 53.320 52.037 -0.234 0.000 0.628 177 A CB -0.407 18.441 19.000 -0.253 0.000 0.814 177 A HN 0.373 nan 8.150 nan 0.000 0.444 178 K N -1.662 118.518 120.400 -0.365 0.000 2.365 178 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 178 K C 1.520 178.055 176.600 -0.108 0.000 1.045 178 K CA 0.892 56.953 56.287 -0.376 0.000 0.962 178 K CB -0.277 32.053 32.500 -0.284 0.000 0.759 178 K HN 0.656 nan 8.250 nan 0.000 0.469 179 Y N 2.141 122.335 120.300 -0.176 0.000 2.475 179 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 179 Y C 1.248 177.100 175.900 -0.080 0.000 1.121 179 Y CA 0.946 58.985 58.100 -0.101 0.000 1.257 179 Y CB 0.354 38.769 38.460 -0.076 0.000 1.026 179 Y HN -0.003 nan 8.280 nan 0.000 0.555 180 T N -2.725 111.761 114.554 -0.113 0.000 3.313 180 T HA 0.585 4.935 4.350 -0.000 0.000 0.263 180 T C 0.701 175.326 174.700 -0.126 0.000 0.983 180 T CA -0.147 61.859 62.100 -0.156 0.000 0.963 180 T CB -0.328 68.480 68.868 -0.099 0.000 1.141 180 T HN 0.438 nan 8.240 nan 0.000 0.526 181 A N 0.677 123.448 122.820 -0.081 0.000 2.832 181 A HA -0.234 4.086 4.320 -0.000 0.000 0.280 181 A C 0.838 178.545 177.584 0.205 0.000 1.464 181 A CA 1.080 53.148 52.037 0.051 0.000 0.804 181 A CB -2.808 16.176 19.000 -0.027 0.000 1.020 181 A HN 1.287 nan 8.150 nan 0.000 0.563 182 Y N -2.763 117.490 120.300 -0.077 0.000 4.879 182 Y HA -0.275 4.275 4.550 -0.000 0.000 0.247 182 Y C 1.170 177.035 175.900 -0.059 0.000 0.985 182 Y CA 1.690 59.754 58.100 -0.060 0.000 2.000 182 Y CB -2.366 36.063 38.460 -0.052 0.000 1.519 182 Y HN 1.622 nan 8.280 nan 0.000 0.613 183 S N -0.043 115.663 115.700 0.010 0.000 2.608 183 S HA 0.665 5.135 4.470 -0.000 0.000 0.261 183 S C 1.224 175.814 174.600 -0.017 0.000 1.314 183 S CA -0.246 57.942 58.200 -0.020 0.000 0.992 183 S CB 1.840 64.966 63.200 -0.122 0.000 0.935 183 S HN 0.721 nan 8.310 nan 0.000 0.564 184 A N 0.430 123.258 122.820 0.013 0.000 2.379 184 A HA 0.394 4.714 4.320 -0.000 0.000 0.236 184 A C 0.547 178.148 177.584 0.029 0.000 1.272 184 A CA -0.498 51.548 52.037 0.015 0.000 0.886 184 A CB -0.723 18.301 19.000 0.040 0.000 0.962 184 A HN 0.757 nan 8.150 nan 0.000 0.504 185 L N 1.199 122.451 121.223 0.048 0.000 2.534 185 L HA -0.001 4.339 4.340 -0.000 0.000 0.271 185 L C 1.215 178.139 176.870 0.090 0.000 1.178 185 L CA -0.100 54.833 54.840 0.155 0.000 0.907 185 L CB 0.150 42.305 42.059 0.159 0.000 1.164 185 L HN 0.402 nan 8.230 nan 0.000 0.482 186 N N 3.193 121.873 118.700 -0.033 0.000 2.509 186 N HA 0.038 4.778 4.740 -0.000 0.000 0.239 186 N C -1.279 173.831 175.510 -0.667 0.000 1.215 186 N CA -0.012 52.831 53.050 -0.344 0.000 0.882 186 N CB 0.076 38.301 38.487 -0.436 0.000 1.189 186 N HN 0.381 nan 8.380 nan 0.000 0.490 187 Y N -0.850 119.459 120.300 0.015 0.000 2.524 187 Y HA 0.241 4.791 4.550 -0.000 0.000 0.347 187 Y C -0.397 175.545 175.900 0.070 0.000 1.005 187 Y CA -1.453 56.674 58.100 0.044 0.000 1.025 187 Y CB 1.265 39.769 38.460 0.074 0.000 1.275 187 Y HN -0.045 nan 8.280 nan 0.000 0.460 188 D N 3.788 124.304 120.400 0.192 0.000 2.412 188 D HA 0.301 4.940 4.640 -0.000 0.000 0.224 188 D C -1.971 174.465 176.300 0.226 0.000 1.093 188 D CA -2.673 51.439 54.000 0.188 0.000 0.850 188 D CB 1.579 42.437 40.800 0.097 0.000 1.046 188 D HN 0.157 nan 8.370 nan 0.000 0.507 189 P HA -0.089 nan 4.420 nan 0.000 0.226 189 P C 1.293 178.788 177.300 0.325 0.000 1.153 189 P CA 0.263 63.618 63.100 0.424 0.000 0.777 189 P CB 0.090 32.040 31.700 0.416 0.000 0.794 190 F N 2.521 122.624 119.950 0.254 0.000 2.074 190 F HA -0.147 4.380 4.527 -0.000 0.000 0.293 190 F C 2.282 178.101 175.800 0.032 0.000 1.116 190 F CA 2.463 60.549 58.000 0.145 0.000 1.212 190 F CB -1.233 37.769 39.000 0.003 0.000 0.998 190 F HN -0.068 nan 8.300 nan 0.000 0.471 191 T N -1.392 112.978 114.554 -0.307 0.000 2.867 191 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 191 T C 2.030 176.527 174.700 -0.338 0.000 1.057 191 T CA 1.541 63.440 62.100 -0.336 0.000 1.136 191 T CB -0.588 68.235 68.868 -0.075 0.000 0.874 191 T HN 0.374 nan 8.240 nan 0.000 0.466 192 M N -0.601 118.795 119.600 -0.339 0.000 2.200 192 M HA 0.188 4.668 4.480 -0.000 0.000 0.265 192 M C 1.356 177.151 176.300 -0.843 0.000 1.066 192 M CA 1.543 56.477 55.300 -0.610 0.000 1.127 192 M CB -0.107 32.030 32.600 -0.771 0.000 1.379 192 M HN 0.258 nan 8.290 nan 0.000 0.420 193 F N -1.431 118.427 119.950 -0.154 0.000 2.619 193 F HA 0.216 4.743 4.527 -0.000 0.000 0.281 193 F C 1.671 177.346 175.800 -0.208 0.000 1.065 193 F CA 0.324 58.238 58.000 -0.143 0.000 1.304 193 F CB 0.094 39.043 39.000 -0.085 0.000 1.059 193 F HN -0.117 nan 8.300 nan 0.000 0.648 194 L N -0.992 120.118 121.223 -0.188 0.000 2.575 194 L HA 0.306 4.646 4.340 -0.000 0.000 0.228 194 L C 2.295 178.948 176.870 -0.361 0.000 1.075 194 L CA 0.669 55.373 54.840 -0.226 0.000 0.867 194 L CB -0.412 41.588 42.059 -0.098 0.000 1.097 194 L HN 0.045 nan 8.230 nan 0.000 0.485 195 A N 1.073 123.519 122.820 -0.623 0.000 2.015 195 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 195 A C 0.717 178.186 177.584 -0.192 0.000 1.163 195 A CA 1.642 53.421 52.037 -0.430 0.000 0.646 195 A CB -0.497 18.220 19.000 -0.472 0.000 0.806 195 A HN 0.673 nan 8.150 nan 0.000 0.448 196 N N -2.338 116.254 118.700 -0.180 0.000 3.308 196 N HA 0.280 5.020 4.740 -0.000 0.000 0.276 196 N C -1.291 174.166 175.510 -0.089 0.000 1.533 196 N CA -0.103 52.884 53.050 -0.104 0.000 0.878 196 N CB 0.105 38.538 38.487 -0.091 0.000 1.566 196 N HN -0.059 nan 8.380 nan 0.000 0.546 197 D N -1.440 118.926 120.400 -0.056 0.000 2.491 197 D HA 0.195 4.834 4.640 -0.000 0.000 0.228 197 D C 0.226 176.510 176.300 -0.026 0.000 1.183 197 D CA -0.153 53.824 54.000 -0.038 0.000 0.827 197 D CB 0.158 40.944 40.800 -0.023 0.000 0.989 197 D HN 0.571 nan 8.370 nan 0.000 0.494 198 K N -0.043 120.329 120.400 -0.047 0.000 2.167 198 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 198 K C 0.825 177.408 176.600 -0.027 0.000 1.052 198 K CA 0.554 56.815 56.287 -0.042 0.000 0.956 198 K CB 0.403 32.863 32.500 -0.067 0.000 0.735 198 K HN 0.071 nan 8.250 nan 0.000 0.451 199 R N 0.681 121.166 120.500 -0.025 0.000 2.732 199 R HA 0.203 4.543 4.340 -0.000 0.000 0.278 199 R C -0.569 175.830 176.300 0.166 0.000 0.976 199 R CA -0.815 55.305 56.100 0.032 0.000 0.963 199 R CB 1.388 31.617 30.300 -0.118 0.000 1.150 199 R HN -0.145 nan 8.270 nan 0.000 0.478 200 Q N 1.312 121.224 119.800 0.187 0.000 2.314 200 Q HA 0.169 4.509 4.340 -0.000 0.000 0.259 200 Q C 0.084 176.206 176.000 0.203 0.000 0.951 200 Q CA -0.111 55.788 55.803 0.161 0.000 0.909 200 Q CB 1.859 30.661 28.738 0.108 0.000 1.236 200 Q HN 0.514 nan 8.270 nan 0.000 0.444 201 V N 3.739 123.705 119.914 0.088 0.000 2.548 201 V HA -0.015 4.105 4.120 -0.000 0.000 0.249 201 V C 0.720 176.782 176.094 -0.054 0.000 1.055 201 V CA 1.188 63.411 62.300 -0.128 0.000 1.065 201 V CB -0.332 31.347 31.823 -0.240 0.000 0.681 201 V HN 0.641 nan 8.190 nan 0.000 0.462 202 R N 0.257 120.781 120.500 0.041 0.000 2.389 202 R HA 0.248 4.588 4.340 -0.000 0.000 0.295 202 R C 0.611 176.936 176.300 0.042 0.000 1.075 202 R CA 0.299 56.433 56.100 0.057 0.000 1.005 202 R CB 1.183 31.552 30.300 0.114 0.000 0.987 202 R HN 0.323 nan 8.270 nan 0.000 0.452 203 V N -0.332 119.591 119.914 0.015 0.000 3.451 203 V HA 0.195 4.315 4.120 -0.000 0.000 0.288 203 V C 0.281 176.378 176.094 0.006 0.000 1.502 203 V CA -0.340 61.967 62.300 0.011 0.000 1.026 203 V CB 0.827 32.644 31.823 -0.010 0.000 0.840 203 V HN 0.261 nan 8.190 nan 0.000 0.437 204 V N 3.135 123.055 119.914 0.011 0.000 2.465 204 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 204 V C -1.887 174.221 176.094 0.024 0.000 1.045 204 V CA -1.350 60.956 62.300 0.010 0.000 0.938 204 V CB 0.830 32.662 31.823 0.014 0.000 0.986 204 V HN 0.365 nan 8.190 nan 0.000 0.467 205 P HA 0.136 nan 4.420 nan 0.000 0.268 205 P C 0.002 177.316 177.300 0.024 0.000 1.208 205 P CA -0.137 62.974 63.100 0.019 0.000 0.777 205 P CB 0.399 32.105 31.700 0.011 0.000 0.875 206 Q N 0.071 119.887 119.800 0.026 0.000 2.175 206 Q HA 0.143 4.483 4.340 -0.000 0.000 0.225 206 Q C -0.005 176.006 176.000 0.018 0.000 0.837 206 Q CA 0.275 56.094 55.803 0.028 0.000 1.032 206 Q CB 0.353 29.113 28.738 0.037 0.000 1.137 206 Q HN 0.621 nan 8.270 nan 0.000 0.483 207 T N -4.747 109.815 114.554 0.013 0.000 2.906 207 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 207 T C 0.914 175.616 174.700 0.004 0.000 1.061 207 T CA -0.246 61.858 62.100 0.008 0.000 1.000 207 T CB 1.916 70.788 68.868 0.007 0.000 1.103 207 T HN -0.059 nan 8.240 nan 0.000 0.486 208 A N 1.663 124.484 122.820 0.001 0.000 1.898 208 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 208 A C 0.942 178.525 177.584 -0.002 0.000 1.181 208 A CA 0.736 52.772 52.037 -0.002 0.000 0.620 208 A CB -0.726 18.272 19.000 -0.004 0.000 0.819 208 A HN 0.777 nan 8.150 nan 0.000 0.442 209 L N -0.716 120.507 121.223 -0.000 0.000 2.352 209 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 209 L C -2.565 174.307 176.870 0.002 0.000 1.034 209 L CA -2.373 52.467 54.840 0.000 0.000 0.806 209 L CB 0.840 42.899 42.059 0.000 0.000 1.244 209 L HN -0.046 nan 8.230 nan 0.000 0.447 210 P HA 0.135 nan 4.420 nan 0.000 0.276 210 P C -0.606 176.697 177.300 0.005 0.000 1.253 210 P CA -0.446 62.657 63.100 0.005 0.000 0.766 210 P CB 0.581 32.284 31.700 0.004 0.000 0.845 211 L N 5.725 126.952 121.223 0.007 0.000 2.499 211 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 211 L C -0.291 176.583 176.870 0.007 0.000 1.195 211 L CA 0.117 54.962 54.840 0.007 0.000 0.882 211 L CB 0.354 42.418 42.059 0.009 0.000 1.133 211 L HN 0.106 nan 8.230 nan 0.000 0.483 212 V N 6.778 126.696 119.914 0.006 0.000 2.479 212 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 212 V C 1.190 177.288 176.094 0.007 0.000 1.031 212 V CA 1.029 63.333 62.300 0.006 0.000 1.038 212 V CB 0.024 31.850 31.823 0.005 0.000 0.981 212 V HN 1.102 nan 8.190 nan 0.000 0.478 213 G N 3.876 112.681 108.800 0.008 0.000 2.380 213 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.197 213 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.197 213 G C 0.404 175.310 174.900 0.010 0.000 1.001 213 G CA 0.373 45.479 45.100 0.009 0.000 0.668 213 G HN 1.505 nan 8.290 nan 0.000 0.483 214 V N -2.164 117.756 119.914 0.011 0.000 3.252 214 V HA 0.634 4.754 4.120 -0.000 0.000 0.320 214 V C 1.019 177.122 176.094 0.014 0.000 1.459 214 V CA 1.143 63.451 62.300 0.013 0.000 1.095 214 V CB 0.581 32.413 31.823 0.015 0.000 0.997 214 V HN 0.346 nan 8.190 nan 0.000 0.469 215 S N 1.014 116.721 115.700 0.012 0.000 2.650 215 S HA 0.499 4.969 4.470 -0.000 0.000 0.240 215 S C 0.242 174.849 174.600 0.012 0.000 1.007 215 S CA -0.471 57.736 58.200 0.011 0.000 0.984 215 S CB 0.271 63.477 63.200 0.009 0.000 0.910 215 S HN 0.522 nan 8.310 nan 0.000 0.509 216 R N 0.621 121.128 120.500 0.012 0.000 2.698 216 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 216 R C 0.763 177.071 176.300 0.013 0.000 1.001 216 R CA 0.019 56.127 56.100 0.012 0.000 0.896 216 R CB 0.913 31.219 30.300 0.010 0.000 1.218 216 R HN 0.270 nan 8.270 nan 0.000 0.462 217 G N 2.759 111.568 108.800 0.014 0.000 2.627 217 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.312 217 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.312 217 G C 0.604 175.514 174.900 0.016 0.000 1.299 217 G CA 0.468 45.577 45.100 0.015 0.000 0.989 217 G HN 0.546 nan 8.290 nan 0.000 0.547 218 K N 1.390 121.799 120.400 0.015 0.000 2.515 218 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 218 K C 2.310 178.919 176.600 0.016 0.000 1.038 218 K CA 1.386 57.682 56.287 0.015 0.000 0.967 218 K CB -0.125 32.383 32.500 0.013 0.000 0.780 218 K HN 0.733 nan 8.250 nan 0.000 0.483 219 E N 0.603 120.812 120.200 0.015 0.000 2.268 219 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 219 E C 0.225 176.836 176.600 0.018 0.000 0.995 219 E CA 0.566 56.976 56.400 0.015 0.000 0.836 219 E CB 0.066 29.774 29.700 0.014 0.000 0.763 219 E HN 0.230 nan 8.360 nan 0.000 0.491 220 R N 1.366 121.878 120.500 0.020 0.000 2.459 220 R HA 0.329 4.669 4.340 -0.000 0.000 0.281 220 R C -0.063 176.253 176.300 0.027 0.000 1.050 220 R CA -0.542 55.572 56.100 0.023 0.000 1.055 220 R CB 0.863 31.177 30.300 0.023 0.000 1.045 220 R HN -0.046 nan 8.270 nan 0.000 0.495 221 R N 2.663 123.180 120.500 0.029 0.000 2.537 221 R HA 0.104 4.444 4.340 -0.000 0.000 0.280 221 R C -1.848 174.477 176.300 0.041 0.000 1.058 221 R CA -1.206 54.915 56.100 0.036 0.000 1.057 221 R CB -0.071 30.252 30.300 0.037 0.000 0.973 221 R HN 0.433 nan 8.270 nan 0.000 0.438 222 P HA -0.020 nan 4.420 nan 0.000 0.274 222 P C 0.251 177.600 177.300 0.081 0.000 1.237 222 P CA -0.384 62.755 63.100 0.064 0.000 0.793 222 P CB 0.707 32.448 31.700 0.068 0.000 0.977 223 L N 2.447 123.735 121.223 0.108 0.000 2.362 223 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 223 L C 2.264 179.278 176.870 0.241 0.000 1.134 223 L CA 2.073 56.994 54.840 0.135 0.000 0.807 223 L CB -1.216 40.933 42.059 0.150 0.000 0.927 223 L HN 0.464 nan 8.230 nan 0.000 0.447 224 S N -1.912 113.922 115.700 0.223 0.000 2.440 224 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 224 S C 1.625 176.200 174.600 -0.040 0.000 1.010 224 S CA 1.213 59.508 58.200 0.160 0.000 0.972 224 S CB -0.660 62.639 63.200 0.164 0.000 0.774 224 S HN 0.492 nan 8.310 nan 0.000 0.501 225 D N 2.353 122.770 120.400 0.029 0.000 2.144 225 D HA 0.113 4.753 4.640 -0.000 0.000 0.200 225 D C 2.198 178.504 176.300 0.010 0.000 0.978 225 D CA 1.342 55.352 54.000 0.018 0.000 0.833 225 D CB -0.590 40.243 40.800 0.056 0.000 0.961 225 D HN 0.569 nan 8.370 nan 0.000 0.470 226 A N -0.328 122.497 122.820 0.009 0.000 1.929 226 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 226 A C 1.890 179.461 177.584 -0.022 0.000 1.176 226 A CA 0.853 52.862 52.037 -0.046 0.000 0.628 226 A CB -0.897 18.040 19.000 -0.105 0.000 0.816 226 A HN 0.237 nan 8.150 nan 0.000 0.444 227 Y N 0.137 120.351 120.300 -0.143 0.000 2.128 227 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 227 Y C 2.939 178.708 175.900 -0.218 0.000 1.154 227 Y CA 1.197 59.215 58.100 -0.136 0.000 1.149 227 Y CB -0.569 37.739 38.460 -0.253 0.000 0.976 227 Y HN 0.328 nan 8.280 nan 0.000 0.505 228 A N -0.396 122.260 122.820 -0.274 0.000 1.858 228 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 228 A C 2.292 179.963 177.584 0.146 0.000 1.190 228 A CA 2.373 54.377 52.037 -0.054 0.000 0.617 228 A CB -1.357 17.675 19.000 0.054 0.000 0.827 228 A HN 0.417 nan 8.150 nan 0.000 0.443 229 T N -0.684 113.893 114.554 0.039 0.000 2.759 229 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 229 T C 1.595 176.266 174.700 -0.049 0.000 1.042 229 T CA 1.625 63.636 62.100 -0.149 0.000 1.140 229 T CB -0.364 68.415 68.868 -0.149 0.000 0.864 229 T HN 0.447 nan 8.240 nan 0.000 0.455 230 F N 2.152 122.009 119.950 -0.155 0.000 2.206 230 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 230 F C 2.394 178.150 175.800 -0.073 0.000 1.090 230 F CA 0.353 58.260 58.000 -0.156 0.000 1.323 230 F CB -1.124 37.793 39.000 -0.139 0.000 1.028 230 F HN 0.150 nan 8.300 nan 0.000 0.492 231 A N 0.616 123.399 122.820 -0.061 0.000 1.877 231 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 231 A C 2.194 179.745 177.584 -0.055 0.000 1.186 231 A CA 1.746 53.730 52.037 -0.089 0.000 0.620 231 A CB -1.408 17.659 19.000 0.112 0.000 0.822 231 A HN 0.454 nan 8.150 nan 0.000 0.443 232 L N -0.872 120.356 121.223 0.008 0.000 2.079 232 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 232 L C 2.324 179.138 176.870 -0.093 0.000 1.081 232 L CA 2.109 56.931 54.840 -0.030 0.000 0.752 232 L CB -0.345 41.598 42.059 -0.193 0.000 0.896 232 L HN 0.346 nan 8.230 nan 0.000 0.433 233 M N -1.828 117.720 119.600 -0.088 0.000 2.288 233 M HA -0.085 4.395 4.480 -0.000 0.000 0.266 233 M C 2.149 178.411 176.300 -0.065 0.000 1.072 233 M CA 1.052 56.322 55.300 -0.050 0.000 1.132 233 M CB -0.673 31.924 32.600 -0.005 0.000 1.386 233 M HN 0.316 nan 8.290 nan 0.000 0.432 234 M N -0.437 119.078 119.600 -0.142 0.000 2.086 234 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 234 M C 2.432 178.627 176.300 -0.175 0.000 1.067 234 M CA 1.478 56.667 55.300 -0.184 0.000 1.116 234 M CB -1.431 30.975 32.600 -0.323 0.000 1.348 234 M HN 0.259 nan 8.290 nan 0.000 0.407 235 S N 0.576 116.149 115.700 -0.212 0.000 2.348 235 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 235 S C 1.974 176.428 174.600 -0.243 0.000 1.033 235 S CA 1.040 59.052 58.200 -0.313 0.000 1.010 235 S CB -0.202 62.764 63.200 -0.391 0.000 0.891 235 S HN 0.379 nan 8.310 nan 0.000 0.442 236 I N 1.068 121.540 120.570 -0.164 0.000 2.194 236 I HA -0.204 3.965 4.170 -0.000 0.000 0.246 236 I C 2.545 178.582 176.117 -0.133 0.000 1.093 236 I CA 1.302 62.522 61.300 -0.134 0.000 1.355 236 I CB -0.419 37.531 38.000 -0.084 0.000 1.046 236 I HN 0.306 nan 8.210 nan 0.000 0.413 237 S N 0.136 115.776 115.700 -0.100 0.000 2.348 237 S HA -0.258 4.212 4.470 -0.000 0.000 0.221 237 S C 1.689 176.216 174.600 -0.122 0.000 1.033 237 S CA 1.856 60.005 58.200 -0.084 0.000 1.010 237 S CB -0.374 62.806 63.200 -0.034 0.000 0.891 237 S HN 0.482 nan 8.310 nan 0.000 0.442 238 D N 0.868 121.189 120.400 -0.132 0.000 2.178 238 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 238 D C 1.916 178.118 176.300 -0.164 0.000 0.980 238 D CA 0.976 54.897 54.000 -0.132 0.000 0.842 238 D CB -0.162 40.562 40.800 -0.127 0.000 0.948 238 D HN 0.219 nan 8.370 nan 0.000 0.472 239 S N -0.730 114.852 115.700 -0.197 0.000 2.402 239 S HA 0.000 4.470 4.470 -0.000 0.000 0.229 239 S C 1.681 176.162 174.600 -0.198 0.000 1.021 239 S CA 0.514 58.588 58.200 -0.209 0.000 0.974 239 S CB -0.016 63.060 63.200 -0.207 0.000 0.800 239 S HN 0.364 nan 8.310 nan 0.000 0.484 240 L N 0.554 121.648 121.223 -0.216 0.000 2.607 240 L HA 0.272 4.612 4.340 -0.000 0.000 0.228 240 L C 1.335 178.066 176.870 -0.232 0.000 1.123 240 L CA 0.148 54.844 54.840 -0.240 0.000 0.890 240 L CB -0.784 41.087 42.059 -0.313 0.000 1.103 240 L HN 0.420 nan 8.230 nan 0.000 0.468 241 G N 1.463 110.151 108.800 -0.186 0.000 2.323 241 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 241 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 241 G C 0.149 174.934 174.900 -0.192 0.000 1.040 241 G CA 0.904 45.911 45.100 -0.155 0.000 0.942 241 G HN 0.371 nan 8.290 nan 0.000 0.506 242 T N -1.119 113.309 114.554 -0.210 0.000 2.696 242 T HA 0.667 5.016 4.350 -0.000 0.000 0.291 242 T C -0.058 174.589 174.700 -0.088 0.000 1.095 242 T CA 0.148 62.110 62.100 -0.231 0.000 1.026 242 T CB 1.149 69.688 68.868 -0.548 0.000 1.390 242 T HN 0.912 nan 8.240 nan 0.000 0.513 243 N N -0.993 117.704 118.700 -0.004 0.000 2.453 243 N HA 0.354 5.094 4.740 -0.000 0.000 0.290 243 N C 1.237 176.841 175.510 0.157 0.000 1.250 243 N CA -0.564 52.529 53.050 0.072 0.000 0.815 243 N CB 0.216 38.749 38.487 0.075 0.000 1.381 243 N HN 0.551 nan 8.380 nan 0.000 0.510 244 C N -0.894 118.513 119.300 0.178 0.000 2.385 244 C HA -0.201 4.259 4.460 -0.000 0.000 0.275 244 C C 2.470 177.632 174.990 0.285 0.000 1.199 244 C CA 1.727 60.905 59.018 0.267 0.000 1.782 244 C CB -1.854 26.063 27.740 0.294 0.000 2.068 244 C HN 0.948 nan 8.230 nan 0.000 0.471 245 T N -1.844 112.836 114.554 0.211 0.000 3.163 245 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 245 T C 1.298 176.099 174.700 0.168 0.000 1.156 245 T CA 0.537 62.733 62.100 0.159 0.000 1.072 245 T CB -0.651 68.279 68.868 0.104 0.000 0.937 245 T HN 0.455 nan 8.240 nan 0.000 0.528 246 F N 0.777 120.753 119.950 0.043 0.000 2.269 246 F HA 0.070 4.597 4.527 -0.000 0.000 0.301 246 F C 1.920 177.716 175.800 -0.006 0.000 1.082 246 F CA 0.079 58.090 58.000 0.018 0.000 1.360 246 F CB -0.224 38.782 39.000 0.011 0.000 1.041 246 F HN 0.328 nan 8.300 nan 0.000 0.512 247 C N -1.985 117.328 119.300 0.022 0.000 3.095 247 C HA 0.260 4.720 4.460 -0.000 0.000 0.472 247 C C 0.324 175.153 174.990 -0.269 0.000 1.348 247 C CA -0.364 58.536 59.018 -0.197 0.000 2.206 247 C CB -0.478 27.122 27.740 -0.234 0.000 3.088 247 C HN 0.155 nan 8.230 nan 0.000 0.599 248 H N 1.225 120.274 119.070 -0.036 0.000 2.621 248 H HA 0.295 4.851 4.556 -0.000 0.000 0.360 248 H C -0.862 174.402 175.328 -0.107 0.000 1.163 248 H CA -0.146 55.856 56.048 -0.077 0.000 1.194 248 H CB 1.136 30.947 29.762 0.082 0.000 1.649 248 H HN 0.131 nan 8.280 nan 0.000 0.532 249 N N 1.032 119.712 118.700 -0.033 0.000 2.420 249 N HA 0.107 4.847 4.740 -0.000 0.000 0.249 249 N C 0.498 175.830 175.510 -0.298 0.000 1.033 249 N CA -0.234 52.749 53.050 -0.113 0.000 0.944 249 N CB 1.193 39.626 38.487 -0.090 0.000 1.113 249 N HN 0.688 nan 8.380 nan 0.000 0.502 250 A N 3.608 126.181 122.820 -0.410 0.000 2.216 250 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 250 A C 1.860 178.993 177.584 -0.751 0.000 1.160 250 A CA 0.905 52.383 52.037 -0.931 0.000 0.725 250 A CB -0.543 18.085 19.000 -0.621 0.000 0.784 250 A HN 0.887 nan 8.150 nan 0.000 0.472 251 Q N -0.494 119.067 119.800 -0.398 0.000 2.133 251 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 251 Q C 0.351 176.183 176.000 -0.279 0.000 0.991 251 Q CA 1.758 57.401 55.803 -0.268 0.000 0.867 251 Q CB -0.068 28.572 28.738 -0.164 0.000 0.911 251 Q HN 0.468 nan 8.270 nan 0.000 0.417 252 T N -0.844 113.526 114.554 -0.308 0.000 3.176 252 T HA 0.284 4.634 4.350 -0.000 0.000 0.337 252 T C -0.200 174.378 174.700 -0.203 0.000 0.957 252 T CA -0.589 61.385 62.100 -0.209 0.000 1.092 252 T CB -0.139 68.665 68.868 -0.106 0.000 1.018 252 T HN 0.171 nan 8.240 nan 0.000 0.473 253 F N 2.409 122.261 119.950 -0.164 0.000 2.161 253 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 253 F C 2.582 178.292 175.800 -0.149 0.000 1.089 253 F CA 1.548 59.392 58.000 -0.260 0.000 1.282 253 F CB 0.131 38.890 39.000 -0.400 0.000 1.010 253 F HN 0.682 nan 8.300 nan 0.000 0.485 254 E N -0.276 119.969 120.200 0.075 0.000 2.358 254 E HA -0.023 4.326 4.350 -0.000 0.000 0.195 254 E C 0.488 177.114 176.600 0.043 0.000 1.010 254 E CA 0.440 56.878 56.400 0.063 0.000 0.856 254 E CB -0.497 29.244 29.700 0.068 0.000 0.795 254 E HN 0.210 nan 8.360 nan 0.000 0.504 255 S N 0.736 116.431 115.700 -0.008 0.000 2.586 255 S HA 0.348 4.818 4.470 -0.000 0.000 0.274 255 S C -0.606 173.943 174.600 -0.085 0.000 1.281 255 S CA -0.772 57.443 58.200 0.024 0.000 1.035 255 S CB 0.539 63.744 63.200 0.007 0.000 0.962 255 S HN 0.254 nan 8.310 nan 0.000 0.512 256 W N 0.521 121.816 121.300 -0.008 0.000 2.612 256 W HA 0.647 5.307 4.660 -0.000 0.000 0.605 256 W C 1.299 177.798 176.519 -0.033 0.000 1.350 256 W CA 0.587 57.915 57.345 -0.028 0.000 1.033 256 W CB -0.790 28.632 29.460 -0.063 0.000 3.224 256 W HN 0.971 nan 8.180 nan 0.000 0.737 257 G N 0.646 109.607 108.800 0.269 0.000 2.565 257 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.295 257 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.295 257 G C 0.955 175.898 174.900 0.071 0.000 1.165 257 G CA 0.839 46.012 45.100 0.121 0.000 0.977 257 G HN 0.427 nan 8.290 nan 0.000 0.546 258 K N 0.753 121.171 120.400 0.029 0.000 2.366 258 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 258 K C 1.889 178.482 176.600 -0.013 0.000 1.044 258 K CA 0.973 57.262 56.287 0.002 0.000 0.973 258 K CB -0.050 32.438 32.500 -0.021 0.000 0.767 258 K HN 0.239 nan 8.250 nan 0.000 0.475 259 K N 0.229 120.618 120.400 -0.018 0.000 2.444 259 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 259 K C 0.128 176.673 176.600 -0.092 0.000 1.024 259 K CA 0.233 56.487 56.287 -0.055 0.000 1.077 259 K CB 0.822 33.285 32.500 -0.062 0.000 0.833 259 K HN -0.143 nan 8.250 nan 0.000 0.517 260 S N 0.602 116.252 115.700 -0.083 0.000 2.541 260 S HA 0.275 4.745 4.470 -0.000 0.000 0.280 260 S C -0.287 174.263 174.600 -0.084 0.000 1.112 260 S CA -0.851 57.249 58.200 -0.167 0.000 0.925 260 S CB 2.192 65.181 63.200 -0.351 0.000 1.067 260 S HN 0.329 nan 8.310 nan 0.000 0.479 261 T N 0.257 114.731 114.554 -0.134 0.000 2.849 261 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 261 T C -2.087 172.575 174.700 -0.063 0.000 1.004 261 T CA -1.580 60.452 62.100 -0.114 0.000 1.021 261 T CB 0.369 69.111 68.868 -0.211 0.000 1.013 261 T HN 0.182 nan 8.240 nan 0.000 0.527 262 P HA -0.081 nan 4.420 nan 0.000 0.218 262 P C 1.427 178.749 177.300 0.036 0.000 1.146 262 P CA 0.948 64.064 63.100 0.026 0.000 0.813 262 P CB 0.012 31.716 31.700 0.007 0.000 0.778 263 Q N -1.304 118.443 119.800 -0.089 0.000 2.364 263 Q HA -0.071 4.269 4.340 -0.000 0.000 0.207 263 Q C 2.220 178.243 176.000 0.038 0.000 0.970 263 Q CA 0.966 56.726 55.803 -0.071 0.000 0.888 263 Q CB -0.564 27.944 28.738 -0.383 0.000 0.951 263 Q HN 0.204 nan 8.270 nan 0.000 0.469 264 R N -0.314 120.183 120.500 -0.005 0.000 2.073 264 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 264 R C 1.911 178.433 176.300 0.371 0.000 1.120 264 R CA 1.116 57.227 56.100 0.018 0.000 0.967 264 R CB -0.163 29.938 30.300 -0.332 0.000 0.862 264 R HN 0.269 nan 8.270 nan 0.000 0.436 265 A N 1.178 124.293 122.820 0.491 0.000 1.902 265 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 265 A C 2.117 180.049 177.584 0.580 0.000 1.181 265 A CA 1.359 53.703 52.037 0.511 0.000 0.623 265 A CB -0.487 18.725 19.000 0.352 0.000 0.818 265 A HN 0.350 nan 8.150 nan 0.000 0.443 266 I N -0.222 120.639 120.570 0.485 0.000 2.226 266 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 266 I C 2.944 179.445 176.117 0.639 0.000 1.100 266 I CA 1.069 62.696 61.300 0.546 0.000 1.374 266 I CB -0.336 37.837 38.000 0.289 0.000 1.057 266 I HN 0.351 nan 8.210 nan 0.000 0.413 267 A N -0.047 123.039 122.820 0.444 0.000 1.933 267 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 267 A C 2.099 179.852 177.584 0.282 0.000 1.175 267 A CA 1.377 53.610 52.037 0.325 0.000 0.628 267 A CB -1.155 17.963 19.000 0.197 0.000 0.814 267 A HN 0.663 nan 8.150 nan 0.000 0.444 268 W N -0.562 120.838 121.300 0.168 0.000 2.335 268 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 268 W C 1.886 178.367 176.519 -0.063 0.000 1.213 268 W CA 1.958 59.320 57.345 0.027 0.000 1.274 268 W CB -0.461 28.985 29.460 -0.023 0.000 1.148 268 W HN 0.457 nan 8.180 nan 0.000 0.498 269 W N 0.102 121.682 121.300 0.467 0.000 2.342 269 W HA -0.081 4.579 4.660 -0.000 0.000 0.297 269 W C 2.612 179.083 176.519 -0.081 0.000 1.213 269 W CA 1.581 59.111 57.345 0.308 0.000 1.251 269 W CB -1.048 28.715 29.460 0.505 0.000 1.136 269 W HN 0.013 nan 8.180 nan 0.000 0.526 270 G N 0.283 109.060 108.800 -0.038 0.000 2.408 270 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 270 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 270 G C 1.395 176.034 174.900 -0.435 0.000 1.150 270 G CA 1.023 45.708 45.100 -0.692 0.000 0.776 270 G HN 0.211 nan 8.290 nan 0.000 0.542 271 I N 0.041 120.425 120.570 -0.310 0.000 2.208 271 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 271 I C 3.012 178.906 176.117 -0.372 0.000 1.097 271 I CA 1.049 62.165 61.300 -0.307 0.000 1.363 271 I CB -0.125 37.686 38.000 -0.314 0.000 1.051 271 I HN 0.045 nan 8.210 nan 0.000 0.413 272 R N 0.108 120.333 120.500 -0.458 0.000 2.090 272 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 272 R C 2.268 178.173 176.300 -0.657 0.000 1.110 272 R CA 1.190 57.039 56.100 -0.417 0.000 0.973 272 R CB -0.414 29.731 30.300 -0.259 0.000 0.869 272 R HN 0.324 nan 8.270 nan 0.000 0.440 273 M N -0.204 118.785 119.600 -1.017 0.000 2.086 273 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 273 M C 1.614 177.461 176.300 -0.756 0.000 1.067 273 M CA 1.629 56.010 55.300 -1.532 0.000 1.116 273 M CB 0.034 31.915 32.600 -1.199 0.000 1.348 273 M HN 0.033 nan 8.290 nan 0.000 0.407 274 V N 0.719 120.349 119.914 -0.475 0.000 2.490 274 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 274 V C 2.333 178.326 176.094 -0.169 0.000 1.061 274 V CA 1.824 63.973 62.300 -0.252 0.000 1.064 274 V CB -0.751 30.974 31.823 -0.163 0.000 0.670 274 V HN 0.503 nan 8.190 nan 0.000 0.461 275 R N -0.312 120.069 120.500 -0.197 0.000 2.073 275 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 275 R C 2.155 178.426 176.300 -0.048 0.000 1.120 275 R CA 1.645 57.677 56.100 -0.113 0.000 0.967 275 R CB -0.472 29.756 30.300 -0.120 0.000 0.862 275 R HN 0.515 nan 8.270 nan 0.000 0.436 276 D N 0.929 121.294 120.400 -0.059 0.000 2.106 276 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 276 D C 1.866 178.272 176.300 0.176 0.000 0.997 276 D CA 1.390 55.453 54.000 0.105 0.000 0.834 276 D CB -0.073 40.855 40.800 0.213 0.000 0.956 276 D HN 0.084 nan 8.370 nan 0.000 0.448 277 L N 0.021 121.277 121.223 0.054 0.000 2.012 277 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 277 L C 2.333 179.309 176.870 0.176 0.000 1.073 277 L CA 1.163 56.072 54.840 0.115 0.000 0.748 277 L CB -0.737 41.273 42.059 -0.081 0.000 0.891 277 L HN 0.089 nan 8.230 nan 0.000 0.431 278 N N 0.052 118.803 118.700 0.084 0.000 2.084 278 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 278 N C 1.931 177.492 175.510 0.084 0.000 1.030 278 N CA 1.496 54.599 53.050 0.088 0.000 0.849 278 N CB -0.247 38.284 38.487 0.075 0.000 1.012 278 N HN 0.327 nan 8.380 nan 0.000 0.423 279 M N 0.269 119.909 119.600 0.067 0.000 2.229 279 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 279 M C 0.564 176.891 176.300 0.045 0.000 1.063 279 M CA 1.154 56.481 55.300 0.045 0.000 1.114 279 M CB -0.020 32.599 32.600 0.032 0.000 1.387 279 M HN 0.096 nan 8.290 nan 0.000 0.420 280 N N -1.754 116.996 118.700 0.083 0.000 2.273 280 N HA 0.075 4.815 4.740 -0.000 0.000 0.192 280 N C 0.662 176.009 175.510 -0.270 0.000 1.132 280 N CA 0.669 53.679 53.050 -0.067 0.000 0.887 280 N CB 0.454 38.888 38.487 -0.087 0.000 1.048 280 N HN 0.343 nan 8.380 nan 0.000 0.490 281 Y N -0.042 120.285 120.300 0.046 0.000 2.769 281 Y HA 0.356 4.906 4.550 -0.000 0.000 0.266 281 Y C 1.964 177.887 175.900 0.038 0.000 1.091 281 Y CA -0.059 58.069 58.100 0.047 0.000 1.272 281 Y CB 0.111 38.603 38.460 0.053 0.000 1.469 281 Y HN -0.189 nan 8.280 nan 0.000 0.475 282 L N -0.601 120.748 121.223 0.209 0.000 2.127 282 L HA 0.042 4.382 4.340 -0.000 0.000 0.203 282 L C 2.536 179.449 176.870 0.071 0.000 1.080 282 L CA 1.043 55.954 54.840 0.117 0.000 0.768 282 L CB -0.600 41.506 42.059 0.078 0.000 0.924 282 L HN 0.211 nan 8.230 nan 0.000 0.444 283 A N 0.745 123.604 122.820 0.066 0.000 1.902 283 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 283 A C -0.169 177.434 177.584 0.032 0.000 1.181 283 A CA 1.391 53.453 52.037 0.043 0.000 0.623 283 A CB -1.757 17.267 19.000 0.040 0.000 0.818 283 A HN 0.261 nan 8.150 nan 0.000 0.443 284 P HA -0.106 nan 4.420 nan 0.000 0.221 284 P C 1.057 178.374 177.300 0.027 0.000 1.145 284 P CA 0.683 63.794 63.100 0.017 0.000 0.795 284 P CB -0.175 31.525 31.700 -0.000 0.000 0.775 285 L N -0.114 121.134 121.223 0.041 0.000 2.549 285 L HA -0.108 4.232 4.340 -0.000 0.000 0.229 285 L C 2.007 178.892 176.870 0.025 0.000 1.158 285 L CA 0.796 55.664 54.840 0.048 0.000 0.842 285 L CB -0.976 41.125 42.059 0.070 0.000 0.952 285 L HN 0.177 nan 8.230 nan 0.000 0.452 286 N N 1.179 119.889 118.700 0.017 0.000 2.381 286 N HA -0.169 4.571 4.740 -0.000 0.000 0.182 286 N C 1.678 177.185 175.510 -0.005 0.000 1.025 286 N CA 1.307 54.359 53.050 0.004 0.000 0.888 286 N CB -0.218 38.277 38.487 0.013 0.000 0.965 286 N HN 0.233 nan 8.380 nan 0.000 0.438 287 A N 0.776 123.598 122.820 0.004 0.000 1.883 287 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 287 A C 2.093 179.676 177.584 -0.002 0.000 1.186 287 A CA 1.935 53.974 52.037 0.003 0.000 0.624 287 A CB -0.737 18.270 19.000 0.011 0.000 0.822 287 A HN 0.465 nan 8.150 nan 0.000 0.444 288 S N -1.032 114.673 115.700 0.008 0.000 2.577 288 S HA 0.475 4.945 4.470 -0.000 0.000 0.219 288 S C 0.180 174.753 174.600 -0.045 0.000 0.962 288 S CA -0.281 57.932 58.200 0.021 0.000 0.921 288 S CB -0.150 63.096 63.200 0.076 0.000 0.789 288 S HN 0.351 nan 8.310 nan 0.000 0.497 289 L N 2.597 123.747 121.223 -0.121 0.000 2.330 289 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 289 L C -2.255 174.405 176.870 -0.350 0.000 1.013 289 L CA -2.641 52.009 54.840 -0.317 0.000 0.816 289 L CB 1.329 43.284 42.059 -0.173 0.000 1.287 289 L HN -0.049 nan 8.230 nan 0.000 0.435 290 P HA 0.017 nan 4.420 nan 0.000 0.270 290 P C 0.104 177.309 177.300 -0.158 0.000 1.223 290 P CA -0.231 62.685 63.100 -0.306 0.000 0.785 290 P CB 0.814 32.329 31.700 -0.307 0.000 0.923 291 A N 2.018 124.784 122.820 -0.090 0.000 1.978 291 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 291 A C 2.118 179.682 177.584 -0.033 0.000 1.170 291 A CA 2.110 54.117 52.037 -0.050 0.000 0.636 291 A CB -1.650 17.329 19.000 -0.035 0.000 0.810 291 A HN 0.652 nan 8.150 nan 0.000 0.448 292 S N -0.614 115.066 115.700 -0.034 0.000 2.474 292 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 292 S C 1.818 176.427 174.600 0.014 0.000 0.997 292 S CA 0.757 58.951 58.200 -0.009 0.000 0.949 292 S CB -0.241 62.962 63.200 0.006 0.000 0.766 292 S HN 0.525 nan 8.310 nan 0.000 0.517 293 R N 0.679 121.183 120.500 0.007 0.000 2.161 293 R HA 0.309 4.648 4.340 -0.000 0.000 0.213 293 R C 0.675 177.058 176.300 0.138 0.000 1.055 293 R CA 0.227 56.363 56.100 0.059 0.000 0.996 293 R CB -0.488 29.810 30.300 -0.003 0.000 0.901 293 R HN 0.447 nan 8.270 nan 0.000 0.456 294 L N -0.190 121.088 121.223 0.091 0.000 2.399 294 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 294 L C 1.235 178.193 176.870 0.146 0.000 1.114 294 L CA -0.540 54.384 54.840 0.140 0.000 0.804 294 L CB 0.877 42.968 42.059 0.055 0.000 1.146 294 L HN 0.044 nan 8.230 nan 0.000 0.451 295 G N 0.475 109.418 108.800 0.239 0.000 2.525 295 G HA2 0.221 4.181 3.960 -0.000 0.000 0.287 295 G HA3 0.221 4.181 3.960 -0.000 0.000 0.287 295 G C 0.672 175.566 174.900 -0.010 0.000 1.350 295 G CA -0.549 44.574 45.100 0.038 0.000 1.039 295 G HN 0.677 nan 8.290 nan 0.000 0.513 296 R N -0.873 119.596 120.500 -0.052 0.000 2.237 296 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 296 R C 1.064 177.358 176.300 -0.009 0.000 1.080 296 R CA 0.911 56.986 56.100 -0.041 0.000 0.995 296 R CB 0.066 30.333 30.300 -0.056 0.000 0.875 296 R HN 0.441 nan 8.270 nan 0.000 0.462 297 Q N -0.914 118.898 119.800 0.019 0.000 2.165 297 Q HA 0.244 4.584 4.340 -0.000 0.000 0.245 297 Q C 0.361 176.379 176.000 0.029 0.000 0.841 297 Q CA 0.289 56.103 55.803 0.019 0.000 1.078 297 Q CB 1.492 30.243 28.738 0.021 0.000 1.169 297 Q HN 0.335 nan 8.270 nan 0.000 0.475 298 G N 1.274 110.094 108.800 0.034 0.000 2.198 298 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 298 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 298 G C -0.136 174.792 174.900 0.047 0.000 1.025 298 G CA 0.438 45.558 45.100 0.032 0.000 0.769 298 G HN 0.429 nan 8.290 nan 0.000 0.507 299 E N 0.219 120.467 120.200 0.081 0.000 2.266 299 E HA 0.687 5.037 4.350 -0.000 0.000 0.277 299 E C 0.417 177.060 176.600 0.072 0.000 1.018 299 E CA -0.180 56.266 56.400 0.076 0.000 0.840 299 E CB 1.573 31.329 29.700 0.094 0.000 1.082 299 E HN 0.934 nan 8.360 nan 0.000 0.395 300 A N 4.178 127.010 122.820 0.021 0.000 2.407 300 A HA 0.387 4.707 4.320 -0.000 0.000 0.248 300 A C -2.170 175.324 177.584 -0.151 0.000 1.082 300 A CA -1.257 50.767 52.037 -0.021 0.000 0.785 300 A CB -0.434 18.562 19.000 -0.006 0.000 1.020 300 A HN 0.537 nan 8.150 nan 0.000 0.489 301 P HA 0.196 nan 4.420 nan 0.000 0.266 301 P C -0.521 176.593 177.300 -0.310 0.000 1.195 301 P CA 0.366 63.115 63.100 -0.584 0.000 0.768 301 P CB 0.449 31.843 31.700 -0.511 0.000 0.838 302 Q N 0.700 120.300 119.800 -0.333 0.000 2.892 302 Q HA 0.794 5.134 4.340 -0.000 0.000 0.307 302 Q C -0.970 174.912 176.000 -0.196 0.000 1.039 302 Q CA -1.217 54.498 55.803 -0.147 0.000 0.792 302 Q CB 1.861 30.632 28.738 0.055 0.000 1.504 302 Q HN 0.433 nan 8.270 nan 0.000 0.487 303 A N 0.936 123.729 122.820 -0.044 0.000 2.324 303 A HA 0.631 4.951 4.320 -0.000 0.000 0.330 303 A C -1.202 176.440 177.584 0.097 0.000 1.165 303 A CA -0.431 51.585 52.037 -0.036 0.000 0.813 303 A CB 0.608 19.587 19.000 -0.035 0.000 1.197 303 A HN 0.709 nan 8.150 nan 0.000 0.484 304 D N -0.102 120.331 120.400 0.055 0.000 2.723 304 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 304 D C 0.956 177.290 176.300 0.056 0.000 1.134 304 D CA -0.096 53.997 54.000 0.156 0.000 1.099 304 D CB -0.041 40.909 40.800 0.250 0.000 1.287 304 D HN 0.261 nan 8.370 nan 0.000 0.634 305 C N -0.979 118.340 119.300 0.032 0.000 2.435 305 C HA 0.062 4.522 4.460 -0.000 0.000 0.279 305 C C 2.525 177.525 174.990 0.015 0.000 1.321 305 C CA 0.578 59.594 59.018 -0.004 0.000 1.752 305 C CB -1.163 26.513 27.740 -0.107 0.000 1.959 305 C HN 0.583 nan 8.230 nan 0.000 0.500 306 R N 0.966 121.437 120.500 -0.048 0.000 2.120 306 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 306 R C 2.066 178.301 176.300 -0.107 0.000 1.123 306 R CA 1.702 57.719 56.100 -0.139 0.000 0.975 306 R CB -0.416 29.745 30.300 -0.231 0.000 0.866 306 R HN 0.513 nan 8.270 nan 0.000 0.446 307 T N -0.343 114.196 114.554 -0.025 0.000 2.699 307 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 307 T C 1.840 176.509 174.700 -0.052 0.000 1.036 307 T CA 1.591 63.684 62.100 -0.012 0.000 1.147 307 T CB -0.250 68.589 68.868 -0.047 0.000 0.862 307 T HN 0.416 nan 8.240 nan 0.000 0.446 308 C N -0.174 119.096 119.300 -0.050 0.000 2.538 308 C HA 0.112 4.572 4.460 -0.000 0.000 0.281 308 C C 2.612 177.507 174.990 -0.158 0.000 1.320 308 C CA -0.203 58.745 59.018 -0.117 0.000 1.714 308 C CB -0.937 26.729 27.740 -0.124 0.000 2.095 308 C HN 0.618 nan 8.230 nan 0.000 0.497 309 H N 0.550 119.546 119.070 -0.123 0.000 2.395 309 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 309 H C 0.712 175.922 175.328 -0.197 0.000 1.070 309 H CA 0.923 56.884 56.048 -0.146 0.000 1.356 309 H CB -0.250 29.435 29.762 -0.130 0.000 1.401 309 H HN 0.583 nan 8.280 nan 0.000 0.524 310 Q N -0.713 118.993 119.800 -0.158 0.000 2.434 310 Q HA -0.226 4.113 4.340 -0.000 0.000 0.299 310 Q C 0.731 176.601 176.000 -0.217 0.000 1.286 310 Q CA 0.355 55.963 55.803 -0.324 0.000 0.872 310 Q CB -1.833 26.797 28.738 -0.180 0.000 1.193 310 Q HN 0.837 nan 8.270 nan 0.000 0.466 311 G N -2.305 106.384 108.800 -0.185 0.000 2.131 311 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.223 311 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.223 311 G C -0.019 174.794 174.900 -0.144 0.000 0.990 311 G CA -0.094 44.916 45.100 -0.150 0.000 0.671 311 G HN 0.448 nan 8.290 nan 0.000 0.521 312 V N 0.380 120.196 119.914 -0.163 0.000 2.709 312 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 312 V C 1.594 177.602 176.094 -0.144 0.000 1.062 312 V CA 0.113 62.238 62.300 -0.291 0.000 0.901 312 V CB 1.485 32.946 31.823 -0.605 0.000 1.003 312 V HN 0.610 nan 8.190 nan 0.000 0.425 313 T N 0.574 114.999 114.554 -0.216 0.000 2.788 313 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 313 T C 0.600 175.388 174.700 0.147 0.000 1.044 313 T CA 1.008 63.046 62.100 -0.103 0.000 1.139 313 T CB -0.089 68.597 68.868 -0.304 0.000 0.867 313 T HN 0.548 nan 8.240 nan 0.000 0.454 314 K N 2.183 122.564 120.400 -0.031 0.000 2.244 314 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 314 K C -3.057 173.393 176.600 -0.250 0.000 0.951 314 K CA -2.725 53.519 56.287 -0.071 0.000 0.826 314 K CB 1.841 34.312 32.500 -0.047 0.000 1.108 314 K HN 0.036 nan 8.250 nan 0.000 0.433 315 P HA 0.013 nan 4.420 nan 0.000 0.265 315 P C -0.358 176.853 177.300 -0.148 0.000 1.193 315 P CA -0.022 62.872 63.100 -0.344 0.000 0.765 315 P CB 0.332 31.786 31.700 -0.411 0.000 0.823 316 L N 2.321 123.511 121.223 -0.055 0.000 3.839 316 L HA -0.257 4.083 4.340 -0.000 0.000 0.416 316 L C -0.038 177.046 176.870 0.356 0.000 1.195 316 L CA 0.215 55.173 54.840 0.197 0.000 0.946 316 L CB -2.401 39.747 42.059 0.147 0.000 1.891 316 L HN 0.422 nan 8.230 nan 0.000 0.963 317 F N -1.230 118.735 119.950 0.025 0.000 3.100 317 F HA -0.187 4.340 4.527 -0.000 0.000 0.283 317 F C 1.658 177.486 175.800 0.046 0.000 0.900 317 F CA 1.812 59.834 58.000 0.037 0.000 1.010 317 F CB -1.975 37.050 39.000 0.042 0.000 1.029 317 F HN 0.480 nan 8.300 nan 0.000 0.637 318 G N -1.493 107.369 108.800 0.103 0.000 2.159 318 G HA2 0.055 4.015 3.960 -0.000 0.000 0.256 318 G HA3 0.055 4.015 3.960 -0.000 0.000 0.256 318 G C 0.451 175.423 174.900 0.119 0.000 0.977 318 G CA 0.034 45.185 45.100 0.085 0.000 0.652 318 G HN 1.680 nan 8.290 nan 0.000 0.531 319 A N -0.136 122.793 122.820 0.181 0.000 2.540 319 A HA 0.615 4.935 4.320 -0.000 0.000 0.239 319 A C 0.800 178.500 177.584 0.192 0.000 1.061 319 A CA 1.465 53.620 52.037 0.197 0.000 0.758 319 A CB 0.536 19.732 19.000 0.326 0.000 0.991 319 A HN 1.919 nan 8.150 nan 0.000 0.502 320 S N 1.301 117.064 115.700 0.105 0.000 2.536 320 S HA 0.658 5.128 4.470 -0.000 0.000 0.287 320 S C 0.058 174.677 174.600 0.032 0.000 1.101 320 S CA -0.861 57.393 58.200 0.091 0.000 0.950 320 S CB 1.065 64.303 63.200 0.064 0.000 1.056 320 S HN 0.610 nan 8.310 nan 0.000 0.481 321 R N 2.961 123.506 120.500 0.076 0.000 2.596 321 R HA 0.233 4.573 4.340 -0.000 0.000 0.369 321 R C 1.185 177.600 176.300 0.191 0.000 1.042 321 R CA -0.171 56.004 56.100 0.125 0.000 1.120 321 R CB -0.693 29.747 30.300 0.233 0.000 1.353 321 R HN 0.700 nan 8.270 nan 0.000 0.564 322 L N 1.458 122.752 121.223 0.119 0.000 2.046 322 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 322 L C 1.413 178.336 176.870 0.089 0.000 1.077 322 L CA 1.959 56.867 54.840 0.112 0.000 0.747 322 L CB 0.069 42.172 42.059 0.072 0.000 0.896 322 L HN -0.052 nan 8.230 nan 0.000 0.432 323 K N -0.801 119.626 120.400 0.046 0.000 2.288 323 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 323 K C 1.531 178.108 176.600 -0.039 0.000 1.048 323 K CA 1.210 57.502 56.287 0.008 0.000 0.956 323 K CB -0.700 31.797 32.500 -0.005 0.000 0.746 323 K HN 0.322 nan 8.250 nan 0.000 0.461 324 D N -0.239 120.124 120.400 -0.060 0.000 2.234 324 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 324 D C -0.164 175.820 176.300 -0.527 0.000 0.962 324 D CA 1.036 54.866 54.000 -0.283 0.000 0.855 324 D CB 0.135 40.772 40.800 -0.271 0.000 0.951 324 D HN 0.280 nan 8.370 nan 0.000 0.500 325 Y N 0.022 120.376 120.300 0.090 0.000 2.662 325 Y HA 0.234 4.784 4.550 -0.000 0.000 0.358 325 Y C -1.779 174.175 175.900 0.091 0.000 1.041 325 Y CA -1.727 56.440 58.100 0.112 0.000 1.184 325 Y CB 1.696 40.287 38.460 0.219 0.000 1.114 325 Y HN -0.122 nan 8.280 nan 0.000 0.650 326 P HA -0.095 nan 4.420 nan 0.000 0.225 326 P C 0.619 177.989 177.300 0.117 0.000 1.156 326 P CA 1.074 64.239 63.100 0.109 0.000 0.787 326 P CB 0.563 32.300 31.700 0.062 0.000 0.802 327 E N 0.874 121.158 120.200 0.138 0.000 2.136 327 E HA -0.201 4.149 4.350 -0.000 0.000 0.208 327 E C 1.809 178.484 176.600 0.125 0.000 1.035 327 E CA 1.275 57.754 56.400 0.133 0.000 0.838 327 E CB -1.289 28.500 29.700 0.148 0.000 0.748 327 E HN 0.311 nan 8.360 nan 0.000 0.459 328 L N -0.435 120.878 121.223 0.150 0.000 2.599 328 L HA 0.226 4.566 4.340 -0.000 0.000 0.230 328 L C 0.813 177.740 176.870 0.094 0.000 1.141 328 L CA 0.129 55.042 54.840 0.121 0.000 0.877 328 L CB -0.677 41.465 42.059 0.138 0.000 1.009 328 L HN 0.276 nan 8.230 nan 0.000 0.447 329 G N 0.249 109.104 108.800 0.091 0.000 2.515 329 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 329 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 329 G C -3.112 171.828 174.900 0.066 0.000 1.274 329 G CA -1.214 43.928 45.100 0.071 0.000 0.874 329 G HN -0.152 nan 8.290 nan 0.000 0.631 330 P HA 0.419 nan 4.420 nan 0.000 0.271 330 P C -0.079 177.244 177.300 0.038 0.000 1.216 330 P CA -0.312 62.809 63.100 0.036 0.000 0.771 330 P CB 0.725 32.437 31.700 0.020 0.000 0.864 331 I N 1.892 122.485 120.570 0.038 0.000 2.287 331 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 331 I C 1.447 177.581 176.117 0.028 0.000 1.069 331 I CA -0.685 60.639 61.300 0.041 0.000 1.237 331 I CB -0.487 37.543 38.000 0.051 0.000 1.418 331 I HN 0.393 nan 8.210 nan 0.000 0.481 332 K N 0.000 120.415 120.400 0.025 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.297 56.287 0.017 0.000 0.838 332 K CB 0.000 32.510 32.500 0.017 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543