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 3cwb_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYAQTLQNI PETNVTTLDN GLRVASEESS QPTCTVGVWI GAGSRYENEK DATA SEQUENCE NNGAGYFVEH LAFKGTKKRP CAAFEKEVES MGAHFNGYTS REQTAFYIKA DATA SEQUENCE LSKDMPKVVE LLADVVQNCA LEESQIEKER GVILQELKEM DNDMTNVTFD DATA SEQUENCE YLHATAFQGT ALARTVEGTT ENIKHLTRAD LASYIDTHFK APRMVLAAAG DATA SEQUENCE GISHKELVDA ARQHFSGVSF TYKEDAVPIL PRCRFTGSEI RARDDALPVA DATA SEQUENCE HVALAVEGPG WADPDNVVLH VANAIIGRYD RTFGGGKHLS SRLAALAVEH DATA SEQUENCE KLCHSFQTFN TSYSDTGLFG FHFVADPLSI DDMMFCAQGE WMRLCTSTTE DATA SEQUENCE SEVKRAKNHL RSAMVAQLDG TTPVCETIGS HLLNYGRRIS LEEWDSRISA DATA SEQUENCE VDARMVRDVC SKYIYDKCPA LAAVGPIEQL LDYNRIRSGM YWI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.041 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 T N -0.473 114.107 114.554 0.044 0.000 2.816 3 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 3 T C 1.018 175.779 174.700 0.102 0.000 0.993 3 T CA 0.475 62.620 62.100 0.075 0.000 0.994 3 T CB 0.442 69.349 68.868 0.065 0.000 1.025 3 T HN 1.328 nan 8.240 nan 0.000 0.529 4 Y N 1.665 121.971 120.300 0.009 0.000 2.114 4 Y HA 0.021 4.571 4.550 -0.000 0.000 0.284 4 Y C 2.669 178.577 175.900 0.013 0.000 1.143 4 Y CA 1.792 59.899 58.100 0.011 0.000 1.135 4 Y CB -1.202 37.265 38.460 0.012 0.000 0.980 4 Y HN 0.795 nan 8.280 nan 0.000 0.499 5 A N 0.484 123.203 122.820 -0.168 0.000 2.009 5 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 5 A C 2.056 179.523 177.584 -0.196 0.000 1.175 5 A CA 2.463 54.355 52.037 -0.242 0.000 0.651 5 A CB -0.758 18.203 19.000 -0.065 0.000 0.815 5 A HN 0.765 nan 8.150 nan 0.000 0.459 6 Q N -1.317 118.416 119.800 -0.112 0.000 2.089 6 Q HA -0.073 4.267 4.340 -0.000 0.000 0.195 6 Q C 2.271 178.222 176.000 -0.082 0.000 0.963 6 Q CA 1.531 57.288 55.803 -0.077 0.000 0.834 6 Q CB -0.493 28.225 28.738 -0.034 0.000 0.906 6 Q HN 0.858 nan 8.270 nan 0.000 0.452 7 T N 0.081 114.594 114.554 -0.069 0.000 2.869 7 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 7 T C 1.803 176.454 174.700 -0.080 0.000 1.082 7 T CA 0.841 62.914 62.100 -0.045 0.000 1.123 7 T CB -0.266 68.604 68.868 0.003 0.000 0.856 7 T HN 0.128 nan 8.240 nan 0.000 0.499 8 L N 1.074 122.198 121.223 -0.166 0.000 2.109 8 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 8 L C 3.060 179.866 176.870 -0.106 0.000 1.086 8 L CA 1.715 56.449 54.840 -0.177 0.000 0.760 8 L CB -0.459 41.412 42.059 -0.313 0.000 0.910 8 L HN 0.552 nan 8.230 nan 0.000 0.437 9 Q N -1.757 117.987 119.800 -0.094 0.000 2.403 9 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 9 Q C 1.152 177.123 176.000 -0.049 0.000 0.932 9 Q CA 0.534 56.298 55.803 -0.066 0.000 0.945 9 Q CB -0.142 28.560 28.738 -0.061 0.000 1.045 9 Q HN 0.360 nan 8.270 nan 0.000 0.511 10 N N 1.168 119.842 118.700 -0.044 0.000 2.376 10 N HA 0.136 4.876 4.740 -0.000 0.000 0.177 10 N C 0.046 175.540 175.510 -0.028 0.000 1.024 10 N CA 0.144 53.175 53.050 -0.031 0.000 0.893 10 N CB 0.198 38.672 38.487 -0.023 0.000 0.980 10 N HN 0.227 nan 8.380 nan 0.000 0.439 11 I N 3.521 124.073 120.570 -0.031 0.000 2.828 11 I HA -0.043 4.127 4.170 -0.000 0.000 0.292 11 I C -1.792 174.306 176.117 -0.031 0.000 1.206 11 I CA -1.024 60.260 61.300 -0.026 0.000 1.420 11 I CB -0.071 37.913 38.000 -0.027 0.000 1.368 11 I HN 0.015 nan 8.210 nan 0.000 0.556 12 P HA -0.066 nan 4.420 nan 0.000 0.260 12 P C -0.064 177.210 177.300 -0.044 0.000 1.185 12 P CA 0.085 63.166 63.100 -0.032 0.000 0.763 12 P CB 0.403 32.089 31.700 -0.023 0.000 0.776 13 E N 2.753 122.922 120.200 -0.051 0.000 2.568 13 E HA -0.031 4.319 4.350 -0.000 0.000 0.262 13 E C -0.419 176.135 176.600 -0.077 0.000 0.961 13 E CA 0.371 56.733 56.400 -0.064 0.000 0.945 13 E CB 0.268 29.929 29.700 -0.064 0.000 0.924 13 E HN 0.360 nan 8.360 nan 0.000 0.467 14 T N 5.460 119.966 114.554 -0.080 0.000 2.761 14 T HA 0.157 4.507 4.350 -0.000 0.000 0.296 14 T C -0.093 174.532 174.700 -0.124 0.000 0.934 14 T CA -0.665 61.383 62.100 -0.087 0.000 1.091 14 T CB 0.366 69.191 68.868 -0.072 0.000 0.896 14 T HN 0.381 nan 8.240 nan 0.000 0.515 15 N N 2.231 120.802 118.700 -0.214 0.000 2.530 15 N HA 0.520 5.260 4.740 -0.000 0.000 0.277 15 N C -0.682 174.679 175.510 -0.247 0.000 1.168 15 N CA -0.274 52.538 53.050 -0.397 0.000 0.979 15 N CB 1.549 39.438 38.487 -0.996 0.000 1.141 15 N HN 0.284 nan 8.380 nan 0.000 0.459 16 V N -0.077 119.760 119.914 -0.128 0.000 2.969 16 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 16 V C -0.332 175.831 176.094 0.114 0.000 1.192 16 V CA -0.889 61.449 62.300 0.062 0.000 0.962 16 V CB 1.992 33.833 31.823 0.030 0.000 1.045 16 V HN 0.923 nan 8.190 nan 0.000 0.428 17 T N -0.905 113.744 114.554 0.160 0.000 2.889 17 T HA 0.701 5.051 4.350 -0.000 0.000 0.315 17 T C -0.763 173.986 174.700 0.082 0.000 1.291 17 T CA -0.729 61.441 62.100 0.118 0.000 1.028 17 T CB 2.073 71.029 68.868 0.148 0.000 1.235 17 T HN 0.606 nan 8.240 nan 0.000 0.491 18 T N 2.353 116.941 114.554 0.056 0.000 2.885 18 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 18 T C -0.147 174.573 174.700 0.034 0.000 1.019 18 T CA -0.909 61.215 62.100 0.041 0.000 1.010 18 T CB 0.982 69.868 68.868 0.030 0.000 1.022 18 T HN 0.600 nan 8.240 nan 0.000 0.466 19 L N 1.691 122.931 121.223 0.029 0.000 2.343 19 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 19 L C 0.920 177.798 176.870 0.013 0.000 1.056 19 L CA -0.795 54.060 54.840 0.026 0.000 0.804 19 L CB 0.738 42.819 42.059 0.038 0.000 1.203 19 L HN 0.698 nan 8.230 nan 0.000 0.440 20 D N 1.375 121.779 120.400 0.006 0.000 2.400 20 D HA -0.107 4.532 4.640 -0.000 0.000 0.242 20 D C 0.929 177.222 176.300 -0.013 0.000 1.077 20 D CA 0.613 54.611 54.000 -0.004 0.000 0.943 20 D CB 0.118 40.910 40.800 -0.013 0.000 0.882 20 D HN 0.585 nan 8.370 nan 0.000 0.529 21 N N -1.039 117.656 118.700 -0.007 0.000 2.197 21 N HA 0.037 4.777 4.740 -0.000 0.000 0.201 21 N C 1.409 176.915 175.510 -0.007 0.000 1.148 21 N CA 0.732 53.775 53.050 -0.012 0.000 0.883 21 N CB 1.318 39.801 38.487 -0.006 0.000 1.012 21 N HN 0.179 nan 8.380 nan 0.000 0.507 22 G N 0.680 109.478 108.800 -0.004 0.000 2.481 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.200 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.200 22 G C -0.256 174.636 174.900 -0.014 0.000 1.012 22 G CA -0.004 45.093 45.100 -0.006 0.000 0.676 22 G HN 0.316 nan 8.290 nan 0.000 0.488 23 L N 2.036 123.241 121.223 -0.030 0.000 2.499 23 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 23 L C 0.612 177.473 176.870 -0.014 0.000 1.234 23 L CA 0.366 55.171 54.840 -0.057 0.000 0.839 23 L CB 0.364 42.359 42.059 -0.107 0.000 1.104 23 L HN 0.376 nan 8.230 nan 0.000 0.500 24 R N 2.945 123.440 120.500 -0.008 0.000 2.621 24 R HA 0.719 5.059 4.340 -0.000 0.000 0.292 24 R C -1.595 174.735 176.300 0.049 0.000 0.969 24 R CA -0.919 55.198 56.100 0.029 0.000 0.887 24 R CB 2.105 32.425 30.300 0.033 0.000 1.180 24 R HN 0.439 nan 8.270 nan 0.000 0.450 25 V N 1.675 121.637 119.914 0.080 0.000 2.540 25 V HA 0.845 4.965 4.120 -0.000 0.000 0.302 25 V C -0.539 175.664 176.094 0.181 0.000 1.035 25 V CA -0.639 61.725 62.300 0.106 0.000 0.873 25 V CB 1.668 33.533 31.823 0.070 0.000 0.992 25 V HN 0.968 nan 8.190 nan 0.000 0.428 26 A N 3.636 126.567 122.820 0.186 0.000 2.587 26 A HA 1.054 5.374 4.320 -0.000 0.000 0.293 26 A C -0.590 177.110 177.584 0.193 0.000 1.087 26 A CA -0.236 51.930 52.037 0.216 0.000 0.692 26 A CB 2.278 21.341 19.000 0.105 0.000 1.291 26 A HN 1.535 nan 8.150 nan 0.000 0.407 27 S N -0.221 115.584 115.700 0.175 0.000 2.608 27 S HA 0.462 4.932 4.470 -0.000 0.000 0.285 27 S C -1.266 173.384 174.600 0.083 0.000 1.108 27 S CA -0.650 57.632 58.200 0.136 0.000 0.858 27 S CB 0.992 64.298 63.200 0.177 0.000 1.077 27 S HN 1.050 nan 8.310 nan 0.000 0.450 28 E N 0.846 121.074 120.200 0.048 0.000 2.133 28 E HA 0.344 4.694 4.350 -0.000 0.000 0.274 28 E C -0.590 176.030 176.600 0.032 0.000 0.930 28 E CA -0.389 56.022 56.400 0.018 0.000 0.770 28 E CB 1.069 30.765 29.700 -0.006 0.000 1.104 28 E HN 0.643 nan 8.360 nan 0.000 0.403 29 E N 2.932 123.149 120.200 0.028 0.000 2.313 29 E HA 0.161 4.511 4.350 -0.000 0.000 0.276 29 E C -0.575 176.036 176.600 0.019 0.000 1.031 29 E CA -0.069 56.350 56.400 0.031 0.000 0.857 29 E CB 0.879 30.600 29.700 0.033 0.000 1.040 29 E HN 0.646 nan 8.360 nan 0.000 0.408 30 S N 1.658 117.370 115.700 0.020 0.000 3.923 30 S HA 0.325 4.795 4.470 -0.000 0.000 0.280 30 S C 0.498 175.107 174.600 0.014 0.000 1.070 30 S CA 0.101 58.310 58.200 0.015 0.000 1.300 30 S CB 0.896 64.107 63.200 0.017 0.000 1.322 30 S HN 0.500 nan 8.310 nan 0.000 0.762 31 S N -1.034 114.673 115.700 0.012 0.000 2.593 31 S HA 0.285 4.755 4.470 -0.000 0.000 0.235 31 S C 0.234 174.840 174.600 0.010 0.000 1.059 31 S CA -0.321 57.885 58.200 0.010 0.000 0.953 31 S CB -0.612 62.592 63.200 0.008 0.000 0.897 31 S HN 0.603 nan 8.310 nan 0.000 0.507 32 Q N 3.168 122.975 119.800 0.012 0.000 2.310 32 Q HA 0.108 4.448 4.340 -0.000 0.000 0.315 32 Q C -1.571 174.433 176.000 0.007 0.000 1.081 32 Q CA -0.324 55.485 55.803 0.011 0.000 0.981 32 Q CB 0.551 29.299 28.738 0.016 0.000 1.184 32 Q HN 0.285 nan 8.270 nan 0.000 0.389 33 P HA -0.079 nan 4.420 nan 0.000 0.231 33 P C 0.269 177.565 177.300 -0.008 0.000 1.168 33 P CA 0.763 63.861 63.100 -0.003 0.000 0.779 33 P CB 0.495 32.192 31.700 -0.006 0.000 0.844 34 T N -0.599 113.952 114.554 -0.005 0.000 2.937 34 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 34 T C -0.244 174.460 174.700 0.006 0.000 1.012 34 T CA -0.306 61.789 62.100 -0.009 0.000 0.997 34 T CB 0.995 69.856 68.868 -0.012 0.000 1.136 34 T HN 0.363 nan 8.240 nan 0.000 0.551 35 C N -0.130 119.176 119.300 0.010 0.000 3.233 35 C HA 0.818 5.278 4.460 -0.000 0.000 0.358 35 C C -1.018 174.005 174.990 0.054 0.000 1.461 35 C CA -0.734 58.305 59.018 0.035 0.000 1.180 35 C CB 0.837 28.596 27.740 0.030 0.000 1.604 35 C HN 0.929 nan 8.230 nan 0.000 0.437 36 T N 0.924 115.531 114.554 0.089 0.000 2.933 36 T HA 0.760 5.110 4.350 -0.000 0.000 0.305 36 T C -0.674 174.117 174.700 0.152 0.000 1.092 36 T CA -0.190 61.994 62.100 0.140 0.000 1.008 36 T CB 1.507 70.508 68.868 0.223 0.000 1.102 36 T HN 2.154 nan 8.240 nan 0.000 0.469 37 V N -0.546 119.451 119.914 0.139 0.000 2.925 37 V HA 1.106 5.226 4.120 -0.000 0.000 0.311 37 V C -0.308 175.858 176.094 0.120 0.000 1.104 37 V CA -0.582 61.799 62.300 0.134 0.000 0.954 37 V CB 1.670 33.530 31.823 0.062 0.000 1.022 37 V HN 1.272 nan 8.190 nan 0.000 0.427 38 G N 0.606 109.475 108.800 0.116 0.000 2.601 38 G HA2 0.584 4.544 3.960 -0.000 0.000 0.291 38 G HA3 0.584 4.544 3.960 -0.000 0.000 0.291 38 G C -1.794 173.054 174.900 -0.087 0.000 1.456 38 G CA -0.234 44.830 45.100 -0.060 0.000 0.804 38 G HN 1.503 nan 8.290 nan 0.000 0.499 39 V N 1.345 121.163 119.914 -0.159 0.000 2.439 39 V HA 0.665 4.785 4.120 -0.000 0.000 0.282 39 V C -0.890 175.024 176.094 -0.300 0.000 1.039 39 V CA -0.871 61.359 62.300 -0.116 0.000 0.913 39 V CB 1.128 32.903 31.823 -0.081 0.000 0.983 39 V HN 0.656 nan 8.190 nan 0.000 0.460 40 W N 8.092 129.381 121.300 -0.017 0.000 2.374 40 W HA 0.462 5.122 4.660 -0.000 0.000 0.302 40 W C -0.208 176.292 176.519 -0.032 0.000 0.942 40 W CA -0.786 56.542 57.345 -0.028 0.000 1.666 40 W CB 1.117 30.574 29.460 -0.005 0.000 1.593 40 W HN 0.488 nan 8.180 nan 0.000 0.412 41 I N 1.680 122.283 120.570 0.054 0.000 2.692 41 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 41 I C 1.492 177.696 176.117 0.145 0.000 1.159 41 I CA 0.429 61.763 61.300 0.056 0.000 1.423 41 I CB 0.560 38.548 38.000 -0.020 0.000 1.380 41 I HN 0.335 nan 8.210 nan 0.000 0.580 42 G N 5.342 114.210 108.800 0.112 0.000 3.636 42 G HA2 0.554 4.514 3.960 -0.000 0.000 0.260 42 G HA3 0.554 4.514 3.960 -0.000 0.000 0.260 42 G C 0.012 174.915 174.900 0.006 0.000 1.014 42 G CA -0.102 45.086 45.100 0.147 0.000 1.797 42 G HN 0.751 nan 8.290 nan 0.000 0.637 43 A N -0.164 122.702 122.820 0.077 0.000 2.435 43 A HA 1.079 5.399 4.320 -0.000 0.000 0.296 43 A C 0.243 178.003 177.584 0.293 0.000 1.147 43 A CA -0.270 51.723 52.037 -0.073 0.000 0.775 43 A CB 1.983 21.002 19.000 0.031 0.000 1.340 43 A HN 1.631 nan 8.150 nan 0.000 0.427 44 G N -1.466 107.560 108.800 0.377 0.000 2.313 44 G HA2 0.502 4.462 3.960 -0.000 0.000 0.296 44 G HA3 0.502 4.462 3.960 -0.000 0.000 0.296 44 G C 0.589 175.652 174.900 0.273 0.000 1.356 44 G CA 0.706 46.008 45.100 0.337 0.000 0.833 44 G HN 1.784 nan 8.290 nan 0.000 0.552 45 S N -0.360 115.413 115.700 0.120 0.000 2.419 45 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 45 S C 2.048 176.660 174.600 0.019 0.000 1.016 45 S CA 1.621 59.849 58.200 0.048 0.000 0.974 45 S CB -0.273 62.912 63.200 -0.026 0.000 0.786 45 S HN 0.718 nan 8.310 nan 0.000 0.492 46 R N 0.122 120.591 120.500 -0.051 0.000 2.170 46 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 46 R C 0.988 177.156 176.300 -0.220 0.000 1.145 46 R CA 1.650 57.619 56.100 -0.219 0.000 0.984 46 R CB -0.348 29.705 30.300 -0.412 0.000 0.869 46 R HN 0.651 nan 8.270 nan 0.000 0.455 47 Y N 0.154 120.438 120.300 -0.027 0.000 2.466 47 Y HA 0.198 4.748 4.550 -0.000 0.000 0.272 47 Y C 0.419 176.349 175.900 0.049 0.000 1.169 47 Y CA -0.121 57.980 58.100 0.002 0.000 1.285 47 Y CB 0.280 38.682 38.460 -0.097 0.000 1.078 47 Y HN 0.031 nan 8.280 nan 0.000 0.523 48 E N 0.990 121.288 120.200 0.163 0.000 2.312 48 E HA 0.206 4.556 4.350 -0.000 0.000 0.259 48 E C -0.319 176.343 176.600 0.103 0.000 1.122 48 E CA -0.559 55.933 56.400 0.153 0.000 0.922 48 E CB 0.830 30.586 29.700 0.094 0.000 1.109 48 E HN 0.446 nan 8.360 nan 0.000 0.442 49 N N -1.151 117.607 118.700 0.097 0.000 2.966 49 N HA 0.098 4.838 4.740 -0.000 0.000 0.314 49 N C 0.594 176.134 175.510 0.051 0.000 1.397 49 N CA -0.725 52.366 53.050 0.068 0.000 0.776 49 N CB 1.284 39.816 38.487 0.075 0.000 1.576 49 N HN 0.406 nan 8.380 nan 0.000 0.592 50 E N 0.038 120.263 120.200 0.041 0.000 2.209 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 50 E C 0.798 177.422 176.600 0.039 0.000 0.993 50 E CA 1.350 57.770 56.400 0.034 0.000 0.819 50 E CB 0.104 29.822 29.700 0.029 0.000 0.745 50 E HN 0.545 nan 8.360 nan 0.000 0.477 51 K N 0.112 120.541 120.400 0.048 0.000 2.284 51 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 51 K C 1.251 177.889 176.600 0.063 0.000 1.048 51 K CA 0.844 57.163 56.287 0.054 0.000 0.987 51 K CB 0.113 32.644 32.500 0.052 0.000 0.800 51 K HN 0.053 nan 8.250 nan 0.000 0.486 52 N N 0.619 119.359 118.700 0.067 0.000 2.328 52 N HA -0.045 4.695 4.740 -0.000 0.000 0.247 52 N C -0.976 174.560 175.510 0.042 0.000 1.165 52 N CA -0.217 52.876 53.050 0.071 0.000 0.873 52 N CB -0.470 38.081 38.487 0.108 0.000 1.125 52 N HN 0.041 nan 8.380 nan 0.000 0.513 53 N N 0.417 119.133 118.700 0.026 0.000 2.416 53 N HA 0.290 5.030 4.740 -0.000 0.000 0.265 53 N C 0.273 175.765 175.510 -0.030 0.000 1.195 53 N CA 0.792 53.838 53.050 -0.006 0.000 0.943 53 N CB 0.038 38.517 38.487 -0.012 0.000 1.115 53 N HN 0.533 nan 8.380 nan 0.000 0.481 54 G N 1.773 110.536 108.800 -0.061 0.000 2.173 54 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.142 54 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.142 54 G C 0.558 175.429 174.900 -0.048 0.000 1.019 54 G CA 0.117 45.180 45.100 -0.062 0.000 0.699 54 G HN 0.720 nan 8.290 nan 0.000 0.495 55 A N 0.634 123.333 122.820 -0.202 0.000 1.835 55 A HA 0.476 4.796 4.320 -0.000 0.000 0.213 55 A C 2.792 179.985 177.584 -0.651 0.000 1.210 55 A CA 2.085 53.868 52.037 -0.423 0.000 0.605 55 A CB -1.180 17.410 19.000 -0.684 0.000 0.860 55 A HN 1.546 nan 8.150 nan 0.000 0.447 56 G N -1.744 106.452 108.800 -1.008 0.000 2.550 56 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.222 56 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.222 56 G C 1.501 176.366 174.900 -0.057 0.000 1.113 56 G CA 1.669 46.472 45.100 -0.495 0.000 0.748 56 G HN 0.525 nan 8.290 nan 0.000 0.585 57 Y N -0.550 119.629 120.300 -0.203 0.000 2.230 57 Y HA 0.273 4.822 4.550 -0.000 0.000 0.294 57 Y C 2.374 178.184 175.900 -0.149 0.000 1.120 57 Y CA 0.412 58.404 58.100 -0.180 0.000 1.129 57 Y CB -0.447 37.863 38.460 -0.250 0.000 1.040 57 Y HN 0.191 nan 8.280 nan 0.000 0.519 58 F N -1.084 118.782 119.950 -0.139 0.000 2.250 58 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 58 F C 1.997 177.750 175.800 -0.078 0.000 1.077 58 F CA 0.736 58.661 58.000 -0.125 0.000 1.348 58 F CB 0.077 39.035 39.000 -0.070 0.000 1.040 58 F HN -0.086 nan 8.300 nan 0.000 0.509 59 V N -0.083 119.905 119.914 0.124 0.000 2.273 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.242 59 V C 2.205 178.381 176.094 0.138 0.000 1.035 59 V CA 1.999 64.361 62.300 0.102 0.000 1.013 59 V CB -0.542 31.352 31.823 0.118 0.000 0.652 59 V HN 0.270 nan 8.190 nan 0.000 0.452 60 E N -0.793 119.496 120.200 0.149 0.000 2.284 60 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 60 E C 1.973 178.596 176.600 0.038 0.000 1.008 60 E CA 1.640 58.113 56.400 0.122 0.000 0.829 60 E CB -0.137 29.518 29.700 -0.074 0.000 0.744 60 E HN 0.756 nan 8.360 nan 0.000 0.491 61 H N -1.115 117.895 119.070 -0.101 0.000 2.448 61 H HA 0.073 4.629 4.556 -0.000 0.000 0.292 61 H C 1.870 177.202 175.328 0.007 0.000 1.035 61 H CA 0.507 56.517 56.048 -0.063 0.000 1.349 61 H CB 0.436 30.187 29.762 -0.018 0.000 1.425 61 H HN 0.144 nan 8.280 nan 0.000 0.539 62 L N -0.140 121.156 121.223 0.122 0.000 2.585 62 L HA 0.190 4.530 4.340 -0.000 0.000 0.226 62 L C 2.233 179.068 176.870 -0.058 0.000 1.113 62 L CA 0.014 54.879 54.840 0.042 0.000 0.876 62 L CB 0.253 42.322 42.059 0.017 0.000 1.072 62 L HN 0.165 nan 8.230 nan 0.000 0.468 63 A N -0.484 122.218 122.820 -0.196 0.000 2.248 63 A HA -0.001 4.319 4.320 -0.000 0.000 0.210 63 A C 1.436 178.773 177.584 -0.411 0.000 1.174 63 A CA 1.014 52.773 52.037 -0.463 0.000 0.750 63 A CB -0.576 17.918 19.000 -0.843 0.000 0.780 63 A HN 0.493 nan 8.150 nan 0.000 0.478 64 F N -2.357 117.598 119.950 0.008 0.000 2.825 64 F HA 0.234 4.761 4.527 -0.000 0.000 0.322 64 F C 1.017 176.935 175.800 0.196 0.000 1.127 64 F CA -0.403 57.672 58.000 0.124 0.000 1.164 64 F CB 0.924 39.882 39.000 -0.070 0.000 1.101 64 F HN -0.074 nan 8.300 nan 0.000 0.529 65 K N 0.895 121.460 120.400 0.275 0.000 2.440 65 K HA 0.442 4.762 4.320 -0.000 0.000 0.206 65 K C 0.294 176.987 176.600 0.154 0.000 1.025 65 K CA 0.150 56.552 56.287 0.191 0.000 1.135 65 K CB 0.684 33.243 32.500 0.099 0.000 0.856 65 K HN 0.244 nan 8.250 nan 0.000 0.502 66 G N -0.405 108.481 108.800 0.143 0.000 2.497 66 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 66 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 66 G C -0.336 174.429 174.900 -0.225 0.000 1.288 66 G CA -0.559 44.501 45.100 -0.067 0.000 0.899 66 G HN 0.198 nan 8.290 nan 0.000 0.608 67 T N -2.465 111.940 114.554 -0.248 0.000 2.724 67 T HA 0.723 5.073 4.350 -0.000 0.000 0.274 67 T C 1.177 175.813 174.700 -0.107 0.000 0.984 67 T CA 0.114 62.093 62.100 -0.201 0.000 1.024 67 T CB 1.890 70.603 68.868 -0.258 0.000 1.320 67 T HN 0.625 nan 8.240 nan 0.000 0.555 68 K N -0.020 120.330 120.400 -0.083 0.000 2.186 68 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 68 K C 2.269 178.847 176.600 -0.038 0.000 1.052 68 K CA 0.591 56.848 56.287 -0.049 0.000 0.965 68 K CB 0.002 32.479 32.500 -0.039 0.000 0.746 68 K HN 0.449 nan 8.250 nan 0.000 0.457 69 K N 0.998 121.371 120.400 -0.044 0.000 2.025 69 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 69 K C 0.766 177.358 176.600 -0.014 0.000 1.049 69 K CA 0.995 57.267 56.287 -0.026 0.000 0.933 69 K CB 0.098 32.584 32.500 -0.025 0.000 0.714 69 K HN 0.176 nan 8.250 nan 0.000 0.438 70 R N 1.188 121.675 120.500 -0.022 0.000 2.545 70 R HA 0.298 4.638 4.340 -0.000 0.000 0.289 70 R C -2.964 173.350 176.300 0.022 0.000 1.327 70 R CA -1.716 54.394 56.100 0.015 0.000 1.040 70 R CB 0.991 31.324 30.300 0.055 0.000 1.176 70 R HN -0.141 nan 8.270 nan 0.000 0.518 71 P HA -0.162 nan 4.420 nan 0.000 0.276 71 P C 0.864 178.217 177.300 0.089 0.000 1.264 71 P CA -0.345 62.775 63.100 0.033 0.000 0.815 71 P CB 0.586 32.301 31.700 0.024 0.000 1.121 72 C N 0.568 119.919 119.300 0.085 0.000 2.555 72 C HA -0.313 4.146 4.460 -0.000 0.000 0.266 72 C C 2.957 178.025 174.990 0.129 0.000 1.118 72 C CA 3.325 62.413 59.018 0.117 0.000 1.783 72 C CB -1.890 25.892 27.740 0.071 0.000 1.663 72 C HN 0.715 nan 8.230 nan 0.000 0.379 73 A N 0.532 123.399 122.820 0.077 0.000 1.882 73 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 73 A C 2.517 180.147 177.584 0.075 0.000 1.253 73 A CA 4.247 56.318 52.037 0.057 0.000 0.664 73 A CB -1.710 17.311 19.000 0.036 0.000 0.838 73 A HN 1.557 nan 8.150 nan 0.000 0.460 74 A N -1.404 121.467 122.820 0.085 0.000 1.909 74 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 74 A C 2.072 179.754 177.584 0.162 0.000 1.223 74 A CA 2.412 54.507 52.037 0.098 0.000 0.658 74 A CB -0.984 18.070 19.000 0.089 0.000 0.831 74 A HN 0.921 nan 8.150 nan 0.000 0.462 75 F N 0.884 120.846 119.950 0.021 0.000 2.010 75 F HA -0.178 4.348 4.527 -0.000 0.000 0.296 75 F C 2.290 178.111 175.800 0.035 0.000 1.146 75 F CA 2.155 60.178 58.000 0.037 0.000 1.181 75 F CB -1.077 37.957 39.000 0.056 0.000 0.965 75 F HN 0.455 nan 8.300 nan 0.000 0.480 76 E N 0.218 120.371 120.200 -0.079 0.000 2.049 76 E HA -0.320 4.030 4.350 -0.000 0.000 0.198 76 E C 2.272 178.794 176.600 -0.130 0.000 1.007 76 E CA 1.820 58.093 56.400 -0.211 0.000 0.809 76 E CB -0.415 29.223 29.700 -0.103 0.000 0.749 76 E HN 0.394 nan 8.360 nan 0.000 0.450 77 K N 1.170 121.543 120.400 -0.046 0.000 2.000 77 K HA -0.308 4.012 4.320 -0.000 0.000 0.218 77 K C 2.251 178.829 176.600 -0.038 0.000 1.053 77 K CA 2.105 58.374 56.287 -0.030 0.000 0.946 77 K CB -0.178 32.322 32.500 -0.000 0.000 0.723 77 K HN 0.068 nan 8.250 nan 0.000 0.446 78 E N -0.098 120.094 120.200 -0.014 0.000 2.171 78 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 78 E C 1.772 178.341 176.600 -0.052 0.000 0.997 78 E CA 1.491 57.884 56.400 -0.011 0.000 0.810 78 E CB 0.134 29.856 29.700 0.037 0.000 0.738 78 E HN 0.251 nan 8.360 nan 0.000 0.467 79 V N 0.929 120.776 119.914 -0.112 0.000 2.346 79 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 79 V C 2.078 178.103 176.094 -0.117 0.000 1.037 79 V CA 1.881 64.091 62.300 -0.151 0.000 1.029 79 V CB -0.464 31.193 31.823 -0.277 0.000 0.663 79 V HN 0.254 nan 8.190 nan 0.000 0.454 80 E N 1.267 121.401 120.200 -0.110 0.000 2.058 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 80 E C 2.172 178.738 176.600 -0.057 0.000 0.997 80 E CA 1.802 58.158 56.400 -0.073 0.000 0.801 80 E CB -0.349 29.312 29.700 -0.065 0.000 0.746 80 E HN 0.706 nan 8.360 nan 0.000 0.450 81 S N 0.832 116.501 115.700 -0.052 0.000 2.571 81 S HA -0.146 4.324 4.470 -0.000 0.000 0.245 81 S C 1.721 176.294 174.600 -0.045 0.000 0.976 81 S CA 1.177 59.353 58.200 -0.040 0.000 0.954 81 S CB -0.527 62.654 63.200 -0.031 0.000 0.756 81 S HN 0.379 nan 8.310 nan 0.000 0.535 82 M N -2.166 117.399 119.600 -0.059 0.000 2.414 82 M HA 0.607 5.087 4.480 -0.000 0.000 0.357 82 M C 1.167 177.416 176.300 -0.085 0.000 1.059 82 M CA 0.117 55.378 55.300 -0.065 0.000 0.959 82 M CB 0.419 32.980 32.600 -0.066 0.000 1.522 82 M HN 0.200 nan 8.290 nan 0.000 0.551 83 G N 1.475 110.224 108.800 -0.086 0.000 2.220 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.269 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.269 83 G C 0.422 175.196 174.900 -0.210 0.000 0.977 83 G CA 0.349 45.378 45.100 -0.119 0.000 0.634 83 G HN 1.005 nan 8.290 nan 0.000 0.539 84 A N -0.319 122.396 122.820 -0.175 0.000 2.429 84 A HA 0.571 4.891 4.320 -0.000 0.000 0.242 84 A C 0.167 177.680 177.584 -0.118 0.000 1.088 84 A CA 0.506 52.419 52.037 -0.205 0.000 0.784 84 A CB 0.198 19.099 19.000 -0.164 0.000 1.038 84 A HN 0.710 nan 8.150 nan 0.000 0.501 85 H N -0.432 118.568 119.070 -0.116 0.000 2.646 85 H HA 0.420 4.976 4.556 -0.000 0.000 0.328 85 H C -1.663 173.582 175.328 -0.139 0.000 0.998 85 H CA -0.449 55.528 56.048 -0.118 0.000 1.225 85 H CB 1.401 31.118 29.762 -0.076 0.000 1.457 85 H HN 0.506 nan 8.280 nan 0.000 0.505 86 F N 3.542 123.331 119.950 -0.268 0.000 2.375 86 F HA 0.335 4.862 4.527 -0.000 0.000 0.361 86 F C -0.496 174.930 175.800 -0.623 0.000 1.117 86 F CA -1.042 56.695 58.000 -0.438 0.000 1.037 86 F CB 0.768 39.454 39.000 -0.523 0.000 1.192 86 F HN 0.557 nan 8.300 nan 0.000 0.452 87 N N 2.214 120.848 118.700 -0.111 0.000 2.509 87 N HA 0.852 5.592 4.740 -0.000 0.000 0.280 87 N C -0.864 174.686 175.510 0.066 0.000 1.306 87 N CA -0.385 52.562 53.050 -0.172 0.000 0.782 87 N CB 2.361 40.716 38.487 -0.220 0.000 1.493 87 N HN 0.749 nan 8.380 nan 0.000 0.498 88 G N -0.738 108.220 108.800 0.263 0.000 2.559 88 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 88 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 88 G C -2.143 172.844 174.900 0.145 0.000 1.424 88 G CA -0.441 44.730 45.100 0.120 0.000 0.786 88 G HN 0.667 nan 8.290 nan 0.000 0.485 89 Y N -2.647 117.597 120.300 -0.093 0.000 2.900 89 Y HA 0.864 5.414 4.550 -0.000 0.000 0.318 89 Y C -0.619 175.230 175.900 -0.084 0.000 1.457 89 Y CA -1.105 56.985 58.100 -0.016 0.000 1.082 89 Y CB 1.597 40.118 38.460 0.100 0.000 1.419 89 Y HN 1.034 nan 8.280 nan 0.000 0.459 90 T N 1.421 116.270 114.554 0.492 0.000 4.096 90 T HA 0.443 4.793 4.350 -0.000 0.000 0.336 90 T C -0.632 174.253 174.700 0.309 0.000 0.820 90 T CA 0.016 62.325 62.100 0.348 0.000 0.986 90 T CB -0.366 68.626 68.868 0.206 0.000 1.077 90 T HN 1.323 nan 8.240 nan 0.000 0.466 91 S N 4.625 120.514 115.700 0.315 0.000 2.393 91 S HA 0.464 4.934 4.470 -0.000 0.000 0.255 91 S C 1.497 176.175 174.600 0.131 0.000 1.210 91 S CA -0.687 57.618 58.200 0.175 0.000 1.013 91 S CB 0.449 63.765 63.200 0.193 0.000 1.055 91 S HN 0.739 nan 8.310 nan 0.000 0.483 92 R N 1.179 121.725 120.500 0.076 0.000 2.127 92 R HA 0.093 4.433 4.340 -0.000 0.000 0.217 92 R C 0.680 176.997 176.300 0.029 0.000 1.074 92 R CA 1.338 57.430 56.100 -0.013 0.000 0.991 92 R CB -0.201 30.003 30.300 -0.159 0.000 0.895 92 R HN 0.902 nan 8.270 nan 0.000 0.450 93 E N 0.243 120.509 120.200 0.111 0.000 3.729 93 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 93 E C -0.778 176.040 176.600 0.364 0.000 1.005 93 E CA -0.326 56.204 56.400 0.217 0.000 1.356 93 E CB 0.665 30.373 29.700 0.014 0.000 1.138 93 E HN -0.031 nan 8.360 nan 0.000 0.450 94 Q N 1.050 121.066 119.800 0.360 0.000 3.087 94 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 94 Q C -1.406 174.817 176.000 0.373 0.000 0.763 94 Q CA -0.042 55.987 55.803 0.376 0.000 1.023 94 Q CB 1.098 30.087 28.738 0.418 0.000 1.570 94 Q HN 0.237 nan 8.270 nan 0.000 0.494 95 T N 1.071 115.768 114.554 0.240 0.000 2.847 95 T HA 0.915 5.265 4.350 -0.000 0.000 0.279 95 T C -0.532 174.004 174.700 -0.275 0.000 0.984 95 T CA 0.149 62.271 62.100 0.037 0.000 0.988 95 T CB 1.495 70.441 68.868 0.129 0.000 1.040 95 T HN 0.653 nan 8.240 nan 0.000 0.528 96 A N 1.270 123.593 122.820 -0.829 0.000 2.547 96 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 96 A C -1.796 175.144 177.584 -1.073 0.000 1.062 96 A CA -0.800 50.621 52.037 -1.027 0.000 0.748 96 A CB 0.754 18.985 19.000 -1.282 0.000 1.288 96 A HN 0.618 nan 8.150 nan 0.000 0.396 97 F N 1.904 121.630 119.950 -0.374 0.000 2.493 97 F HA 0.715 5.242 4.527 -0.000 0.000 0.329 97 F C -0.169 175.713 175.800 0.137 0.000 1.126 97 F CA -0.335 57.674 58.000 0.015 0.000 0.937 97 F CB 1.879 40.904 39.000 0.042 0.000 1.146 97 F HN 0.670 nan 8.300 nan 0.000 0.442 98 Y N 1.223 121.730 120.300 0.346 0.000 2.544 98 Y HA 0.855 5.405 4.550 -0.000 0.000 0.342 98 Y C -1.826 174.119 175.900 0.075 0.000 1.062 98 Y CA -1.646 56.481 58.100 0.045 0.000 1.023 98 Y CB 1.415 39.770 38.460 -0.174 0.000 1.308 98 Y HN 0.433 nan 8.280 nan 0.000 0.457 99 I N 3.125 123.591 120.570 -0.173 0.000 2.569 99 I HA 0.442 4.612 4.170 -0.000 0.000 0.296 99 I C -0.926 175.166 176.117 -0.042 0.000 1.028 99 I CA -1.160 59.972 61.300 -0.279 0.000 1.082 99 I CB 2.383 40.065 38.000 -0.531 0.000 1.264 99 I HN 0.610 nan 8.210 nan 0.000 0.429 100 K N 4.476 124.868 120.400 -0.013 0.000 2.206 100 K HA 0.862 5.182 4.320 -0.000 0.000 0.264 100 K C -0.834 175.708 176.600 -0.096 0.000 0.967 100 K CA -0.382 55.918 56.287 0.022 0.000 0.844 100 K CB 2.246 34.807 32.500 0.102 0.000 1.099 100 K HN 0.766 nan 8.250 nan 0.000 0.441 101 A N 2.337 125.107 122.820 -0.084 0.000 2.540 101 A HA 0.427 4.747 4.320 -0.000 0.000 0.291 101 A C -1.743 175.796 177.584 -0.075 0.000 1.083 101 A CA -0.953 51.014 52.037 -0.117 0.000 0.650 101 A CB 0.399 19.326 19.000 -0.122 0.000 1.292 101 A HN 0.512 nan 8.150 nan 0.000 0.435 102 L N 1.163 122.341 121.223 -0.076 0.000 2.455 102 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 102 L C 1.677 178.525 176.870 -0.037 0.000 1.174 102 L CA 0.289 55.098 54.840 -0.051 0.000 0.869 102 L CB 0.329 42.358 42.059 -0.051 0.000 1.130 102 L HN 0.713 nan 8.230 nan 0.000 0.474 103 S N 1.296 116.983 115.700 -0.022 0.000 2.441 103 S HA -0.264 4.205 4.470 -0.000 0.000 0.242 103 S C 1.879 176.468 174.600 -0.018 0.000 1.018 103 S CA 1.639 59.831 58.200 -0.013 0.000 0.988 103 S CB -0.283 62.915 63.200 -0.004 0.000 0.778 103 S HN 0.721 nan 8.310 nan 0.000 0.498 104 K N 1.345 121.731 120.400 -0.023 0.000 2.026 104 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 104 K C 0.586 177.169 176.600 -0.030 0.000 1.048 104 K CA 1.673 57.946 56.287 -0.024 0.000 0.929 104 K CB -0.104 32.381 32.500 -0.025 0.000 0.713 104 K HN 0.219 nan 8.250 nan 0.000 0.439 105 D N 1.230 121.606 120.400 -0.040 0.000 2.323 105 D HA -0.088 4.552 4.640 -0.000 0.000 0.239 105 D C 1.491 177.758 176.300 -0.055 0.000 1.129 105 D CA 0.070 54.041 54.000 -0.049 0.000 0.865 105 D CB 0.205 40.968 40.800 -0.061 0.000 0.913 105 D HN 0.308 nan 8.370 nan 0.000 0.517 106 M N 1.915 121.490 119.600 -0.042 0.000 2.124 106 M HA -0.163 4.317 4.480 -0.000 0.000 0.253 106 M C -1.157 175.109 176.300 -0.056 0.000 1.077 106 M CA 2.067 57.343 55.300 -0.039 0.000 1.085 106 M CB -1.242 31.346 32.600 -0.021 0.000 1.320 106 M HN 0.012 nan 8.290 nan 0.000 0.404 107 P HA -0.170 nan 4.420 nan 0.000 0.210 107 P C 1.321 178.550 177.300 -0.119 0.000 1.192 107 P CA 1.743 64.799 63.100 -0.073 0.000 0.913 107 P CB -0.429 31.245 31.700 -0.042 0.000 0.774 108 K N 0.261 120.604 120.400 -0.095 0.000 2.163 108 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 108 K C 1.929 178.444 176.600 -0.141 0.000 1.048 108 K CA 1.917 58.139 56.287 -0.107 0.000 0.928 108 K CB -1.130 31.329 32.500 -0.068 0.000 0.716 108 K HN -0.093 nan 8.250 nan 0.000 0.459 109 V N 0.037 119.872 119.914 -0.131 0.000 2.216 109 V HA -0.289 3.831 4.120 -0.000 0.000 0.243 109 V C 2.280 178.263 176.094 -0.184 0.000 1.044 109 V CA 2.005 64.215 62.300 -0.150 0.000 0.995 109 V CB -0.600 31.143 31.823 -0.133 0.000 0.633 109 V HN 0.269 nan 8.190 nan 0.000 0.446 110 V N 0.171 119.977 119.914 -0.179 0.000 2.311 110 V HA -0.414 3.705 4.120 -0.000 0.000 0.256 110 V C 2.451 178.303 176.094 -0.403 0.000 1.077 110 V CA 2.578 64.748 62.300 -0.218 0.000 1.067 110 V CB -0.913 30.793 31.823 -0.195 0.000 0.659 110 V HN 0.737 nan 8.190 nan 0.000 0.451 111 E N 0.188 120.073 120.200 -0.524 0.000 2.070 111 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 111 E C 2.158 178.533 176.600 -0.374 0.000 1.004 111 E CA 1.930 57.864 56.400 -0.777 0.000 0.805 111 E CB -0.160 29.157 29.700 -0.639 0.000 0.744 111 E HN 0.656 nan 8.360 nan 0.000 0.451 112 L N 0.557 121.667 121.223 -0.189 0.000 1.994 112 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 112 L C 2.763 179.651 176.870 0.031 0.000 1.071 112 L CA 1.027 55.865 54.840 -0.004 0.000 0.745 112 L CB -0.678 41.436 42.059 0.092 0.000 0.892 112 L HN 0.203 nan 8.230 nan 0.000 0.431 113 L N 0.226 121.437 121.223 -0.021 0.000 1.997 113 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 113 L C 2.879 179.825 176.870 0.127 0.000 1.074 113 L CA 1.503 56.393 54.840 0.084 0.000 0.763 113 L CB -0.889 41.220 42.059 0.083 0.000 0.890 113 L HN 0.319 nan 8.230 nan 0.000 0.434 114 A N -0.781 122.050 122.820 0.018 0.000 2.070 114 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 114 A C 1.902 179.508 177.584 0.037 0.000 1.159 114 A CA 2.072 54.150 52.037 0.068 0.000 0.656 114 A CB -0.523 18.118 19.000 -0.599 0.000 0.800 114 A HN 0.472 nan 8.150 nan 0.000 0.453 115 D N -1.145 119.232 120.400 -0.038 0.000 2.271 115 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 115 D C 1.752 177.975 176.300 -0.127 0.000 0.967 115 D CA 1.113 55.069 54.000 -0.074 0.000 0.867 115 D CB 0.204 40.938 40.800 -0.109 0.000 0.960 115 D HN 0.184 nan 8.370 nan 0.000 0.509 116 V N 0.447 120.290 119.914 -0.118 0.000 2.302 116 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 116 V C 2.750 178.699 176.094 -0.241 0.000 1.036 116 V CA 1.417 63.581 62.300 -0.227 0.000 1.020 116 V CB -0.854 30.850 31.823 -0.200 0.000 0.657 116 V HN 0.249 nan 8.190 nan 0.000 0.453 117 V N -1.197 118.588 119.914 -0.214 0.000 2.392 117 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 117 V C 2.044 178.132 176.094 -0.011 0.000 1.059 117 V CA 2.189 64.355 62.300 -0.223 0.000 1.051 117 V CB -0.862 30.837 31.823 -0.207 0.000 0.658 117 V HN 0.576 nan 8.190 nan 0.000 0.455 118 Q N 0.004 119.816 119.800 0.021 0.000 2.263 118 Q HA 0.173 4.513 4.340 -0.000 0.000 0.196 118 Q C 1.005 177.016 176.000 0.018 0.000 0.965 118 Q CA 0.667 56.503 55.803 0.054 0.000 0.851 118 Q CB 0.110 28.901 28.738 0.089 0.000 0.948 118 Q HN 0.556 nan 8.270 nan 0.000 0.516 119 N N 0.791 119.479 118.700 -0.020 0.000 2.758 119 N HA 0.099 4.839 4.740 -0.000 0.000 0.293 119 N C -0.904 174.554 175.510 -0.087 0.000 1.273 119 N CA -0.017 53.006 53.050 -0.044 0.000 1.022 119 N CB 0.093 38.552 38.487 -0.046 0.000 1.334 119 N HN 0.166 nan 8.380 nan 0.000 0.519 120 C N 0.721 119.970 119.300 -0.084 0.000 2.596 120 C HA 0.204 4.663 4.460 -0.000 0.000 0.414 120 C C 2.173 177.107 174.990 -0.094 0.000 1.396 120 C CA -0.310 58.637 59.018 -0.118 0.000 1.698 120 C CB -0.551 27.134 27.740 -0.093 0.000 2.572 120 C HN 0.657 nan 8.230 nan 0.000 0.604 121 A N 5.141 127.896 122.820 -0.108 0.000 1.836 121 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 121 A C 1.302 178.848 177.584 -0.062 0.000 1.214 121 A CA 1.836 53.827 52.037 -0.077 0.000 0.636 121 A CB -0.727 18.232 19.000 -0.068 0.000 0.847 121 A HN 1.323 nan 8.150 nan 0.000 0.451 122 L N -1.461 119.724 121.223 -0.063 0.000 3.471 122 L HA -0.124 4.216 4.340 -0.000 0.000 0.454 122 L C -0.246 176.589 176.870 -0.059 0.000 1.286 122 L CA -0.016 54.782 54.840 -0.070 0.000 0.872 122 L CB -2.134 39.878 42.059 -0.078 0.000 1.842 122 L HN 0.616 nan 8.230 nan 0.000 0.801 123 E N 0.765 120.940 120.200 -0.041 0.000 2.376 123 E HA 0.068 4.417 4.350 -0.000 0.000 0.266 123 E C 1.012 177.594 176.600 -0.030 0.000 1.009 123 E CA 0.196 56.579 56.400 -0.028 0.000 0.902 123 E CB 1.128 30.820 29.700 -0.013 0.000 0.972 123 E HN 0.251 nan 8.360 nan 0.000 0.439 124 E N 1.747 121.932 120.200 -0.027 0.000 2.265 124 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 124 E C 0.943 177.540 176.600 -0.005 0.000 0.996 124 E CA 1.435 57.821 56.400 -0.023 0.000 0.832 124 E CB 0.134 29.824 29.700 -0.017 0.000 0.756 124 E HN 0.479 nan 8.360 nan 0.000 0.491 125 S N -0.400 115.301 115.700 0.001 0.000 2.446 125 S HA -0.062 4.407 4.470 -0.000 0.000 0.225 125 S C 1.716 176.329 174.600 0.022 0.000 1.016 125 S CA 0.620 58.828 58.200 0.013 0.000 0.943 125 S CB -0.087 63.120 63.200 0.012 0.000 0.786 125 S HN 0.166 nan 8.310 nan 0.000 0.508 126 Q N 1.619 121.429 119.800 0.017 0.000 2.096 126 Q HA 0.184 4.524 4.340 -0.000 0.000 0.197 126 Q C 1.833 177.865 176.000 0.054 0.000 0.964 126 Q CA 1.151 56.973 55.803 0.031 0.000 0.838 126 Q CB -0.417 28.334 28.738 0.021 0.000 0.906 126 Q HN 0.516 nan 8.270 nan 0.000 0.444 127 I N 0.672 121.251 120.570 0.015 0.000 2.090 127 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 127 I C 1.697 177.900 176.117 0.143 0.000 1.064 127 I CA 1.260 62.566 61.300 0.010 0.000 1.324 127 I CB -0.368 37.540 38.000 -0.154 0.000 1.044 127 I HN 0.202 nan 8.210 nan 0.000 0.399 128 E N 0.815 121.070 120.200 0.091 0.000 2.492 128 E HA -0.242 4.108 4.350 -0.000 0.000 0.204 128 E C 1.665 178.331 176.600 0.110 0.000 1.073 128 E CA 0.860 57.327 56.400 0.112 0.000 0.887 128 E CB -0.186 29.555 29.700 0.068 0.000 0.813 128 E HN 0.524 nan 8.360 nan 0.000 0.562 129 K N 0.221 120.691 120.400 0.116 0.000 2.367 129 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 129 K C 1.399 178.067 176.600 0.113 0.000 1.132 129 K CA -0.007 56.334 56.287 0.089 0.000 0.941 129 K CB 0.508 33.044 32.500 0.061 0.000 1.052 129 K HN -0.189 nan 8.250 nan 0.000 0.507 130 E N 1.281 121.594 120.200 0.189 0.000 2.478 130 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 130 E C 1.697 178.423 176.600 0.210 0.000 1.046 130 E CA 0.426 56.968 56.400 0.237 0.000 0.870 130 E CB 0.182 30.124 29.700 0.403 0.000 0.818 130 E HN 0.295 nan 8.360 nan 0.000 0.527 131 R N 0.243 120.881 120.500 0.231 0.000 2.062 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 131 R C 2.284 178.587 176.300 0.006 0.000 1.128 131 R CA 1.350 57.505 56.100 0.092 0.000 0.960 131 R CB -0.404 30.029 30.300 0.221 0.000 0.855 131 R HN 0.152 nan 8.270 nan 0.000 0.432 132 G N 0.157 108.983 108.800 0.043 0.000 2.432 132 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 132 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 132 G C 1.365 176.272 174.900 0.011 0.000 1.135 132 G CA 0.844 45.955 45.100 0.019 0.000 0.767 132 G HN 0.220 nan 8.290 nan 0.000 0.550 133 V N 1.262 121.191 119.914 0.025 0.000 2.283 133 V HA -0.108 4.012 4.120 -0.000 0.000 0.243 133 V C 2.791 178.927 176.094 0.069 0.000 1.039 133 V CA 1.438 63.756 62.300 0.029 0.000 1.016 133 V CB -0.425 31.399 31.823 0.001 0.000 0.650 133 V HN 0.391 nan 8.190 nan 0.000 0.449 134 I N -0.150 120.474 120.570 0.091 0.000 2.118 134 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 134 I C 2.412 178.536 176.117 0.012 0.000 1.070 134 I CA 1.729 63.089 61.300 0.098 0.000 1.327 134 I CB -0.568 37.346 38.000 -0.143 0.000 1.034 134 I HN 0.253 nan 8.210 nan 0.000 0.405 135 L N 0.235 121.431 121.223 -0.045 0.000 2.270 135 L HA -0.278 4.062 4.340 -0.000 0.000 0.217 135 L C 2.532 179.390 176.870 -0.021 0.000 1.107 135 L CA 1.368 56.180 54.840 -0.047 0.000 0.772 135 L CB -0.479 41.551 42.059 -0.047 0.000 0.902 135 L HN 0.403 nan 8.230 nan 0.000 0.439 136 Q N 0.107 119.908 119.800 0.003 0.000 2.226 136 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 136 Q C 1.737 177.748 176.000 0.018 0.000 0.945 136 Q CA 0.934 56.741 55.803 0.007 0.000 0.861 136 Q CB 0.165 28.910 28.738 0.011 0.000 0.953 136 Q HN 0.386 nan 8.270 nan 0.000 0.490 137 E N -0.067 120.164 120.200 0.051 0.000 2.510 137 E HA -0.112 4.238 4.350 -0.000 0.000 0.202 137 E C 1.220 177.834 176.600 0.023 0.000 1.072 137 E CA 0.325 56.767 56.400 0.070 0.000 0.883 137 E CB 0.117 29.920 29.700 0.172 0.000 0.818 137 E HN 0.386 nan 8.360 nan 0.000 0.548 138 L N 0.203 121.420 121.223 -0.009 0.000 2.265 138 L HA -0.017 4.323 4.340 -0.000 0.000 0.195 138 L C 2.151 178.997 176.870 -0.041 0.000 1.083 138 L CA 0.218 55.030 54.840 -0.047 0.000 0.798 138 L CB -0.216 41.803 42.059 -0.066 0.000 0.989 138 L HN -0.088 nan 8.230 nan 0.000 0.472 139 K N 0.840 121.222 120.400 -0.030 0.000 2.228 139 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 139 K C 1.720 178.306 176.600 -0.024 0.000 1.045 139 K CA 1.495 57.767 56.287 -0.025 0.000 0.931 139 K CB -0.169 32.321 32.500 -0.017 0.000 0.727 139 K HN 0.513 nan 8.250 nan 0.000 0.458 140 E N -0.039 120.150 120.200 -0.018 0.000 2.038 140 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 140 E C 2.045 178.628 176.600 -0.028 0.000 0.967 140 E CA 0.287 56.678 56.400 -0.015 0.000 0.816 140 E CB -0.114 29.585 29.700 -0.002 0.000 0.784 140 E HN 0.124 nan 8.360 nan 0.000 0.456 141 M N 1.327 120.908 119.600 -0.032 0.000 2.426 141 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 141 M C 1.288 177.541 176.300 -0.080 0.000 1.068 141 M CA 1.099 56.367 55.300 -0.053 0.000 1.066 141 M CB -0.305 32.256 32.600 -0.066 0.000 1.399 141 M HN 0.057 nan 8.290 nan 0.000 0.449 142 D N 0.542 120.898 120.400 -0.075 0.000 2.224 142 D HA -0.080 4.559 4.640 -0.000 0.000 0.205 142 D C 1.107 177.357 176.300 -0.082 0.000 0.965 142 D CA 0.842 54.789 54.000 -0.089 0.000 0.852 142 D CB 0.099 40.859 40.800 -0.067 0.000 0.947 142 D HN 0.204 nan 8.370 nan 0.000 0.494 143 N N 0.517 119.181 118.700 -0.060 0.000 2.322 143 N HA -0.038 4.702 4.740 -0.000 0.000 0.216 143 N C -0.523 174.954 175.510 -0.056 0.000 1.144 143 N CA 0.218 53.237 53.050 -0.050 0.000 0.830 143 N CB 0.435 38.905 38.487 -0.028 0.000 1.034 143 N HN 0.169 nan 8.380 nan 0.000 0.484 144 D N 1.445 121.798 120.400 -0.078 0.000 2.590 144 D HA 0.102 4.742 4.640 -0.000 0.000 0.280 144 D C 1.443 177.662 176.300 -0.134 0.000 1.197 144 D CA -0.366 53.589 54.000 -0.074 0.000 0.967 144 D CB 0.390 41.153 40.800 -0.061 0.000 0.987 144 D HN -0.179 nan 8.370 nan 0.000 0.508 145 M N 0.407 119.885 119.600 -0.204 0.000 2.190 145 M HA -0.241 4.239 4.480 -0.000 0.000 0.252 145 M C 1.910 177.959 176.300 -0.420 0.000 1.076 145 M CA 1.669 56.702 55.300 -0.445 0.000 1.079 145 M CB -1.903 30.162 32.600 -0.892 0.000 1.303 145 M HN 0.236 nan 8.290 nan 0.000 0.412 146 T N 1.028 115.450 114.554 -0.220 0.000 2.685 146 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 146 T C 1.674 176.384 174.700 0.017 0.000 1.034 146 T CA 1.833 63.964 62.100 0.052 0.000 1.149 146 T CB -0.414 68.513 68.868 0.097 0.000 0.860 146 T HN 0.371 nan 8.240 nan 0.000 0.449 147 N N 0.510 119.175 118.700 -0.059 0.000 2.333 147 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 147 N C 1.995 177.433 175.510 -0.120 0.000 1.018 147 N CA 0.510 53.519 53.050 -0.067 0.000 0.882 147 N CB -0.376 38.045 38.487 -0.110 0.000 0.984 147 N HN 0.239 nan 8.380 nan 0.000 0.434 148 V N 1.238 121.028 119.914 -0.206 0.000 2.490 148 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 148 V C 2.168 178.002 176.094 -0.434 0.000 1.061 148 V CA 1.613 63.687 62.300 -0.376 0.000 1.064 148 V CB -0.805 30.808 31.823 -0.351 0.000 0.670 148 V HN 0.320 nan 8.190 nan 0.000 0.461 149 T N -0.360 114.093 114.554 -0.168 0.000 2.668 149 T HA -0.083 4.267 4.350 -0.000 0.000 0.258 149 T C 1.669 176.384 174.700 0.025 0.000 1.051 149 T CA 1.392 63.482 62.100 -0.017 0.000 1.155 149 T CB -0.403 68.508 68.868 0.073 0.000 0.864 149 T HN 0.329 nan 8.240 nan 0.000 0.413 150 F N 1.992 121.902 119.950 -0.067 0.000 2.225 150 F HA -0.180 4.347 4.527 -0.000 0.000 0.302 150 F C 2.342 178.186 175.800 0.074 0.000 1.068 150 F CA 1.150 59.135 58.000 -0.025 0.000 1.327 150 F CB -0.276 38.660 39.000 -0.107 0.000 1.043 150 F HN 0.190 nan 8.300 nan 0.000 0.506 151 D N -1.154 119.322 120.400 0.127 0.000 2.103 151 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 151 D C 2.295 178.715 176.300 0.199 0.000 0.978 151 D CA 1.264 55.306 54.000 0.071 0.000 0.829 151 D CB -0.581 40.155 40.800 -0.106 0.000 0.981 151 D HN 0.350 nan 8.370 nan 0.000 0.464 152 Y N 0.565 120.898 120.300 0.056 0.000 2.165 152 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 152 Y C 2.502 178.415 175.900 0.021 0.000 1.155 152 Y CA -0.075 58.038 58.100 0.022 0.000 1.164 152 Y CB -0.076 38.377 38.460 -0.011 0.000 0.978 152 Y HN -0.029 nan 8.280 nan 0.000 0.513 153 L N 0.081 121.414 121.223 0.183 0.000 1.990 153 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 153 L C 2.023 178.941 176.870 0.079 0.000 1.072 153 L CA 2.073 56.939 54.840 0.043 0.000 0.755 153 L CB -0.912 41.088 42.059 -0.098 0.000 0.889 153 L HN 0.151 nan 8.230 nan 0.000 0.432 154 H N -0.483 118.674 119.070 0.144 0.000 2.290 154 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 154 H C 2.165 177.614 175.328 0.201 0.000 1.087 154 H CA 1.794 58.004 56.048 0.270 0.000 1.291 154 H CB -0.591 29.335 29.762 0.274 0.000 1.369 154 H HN 0.507 nan 8.280 nan 0.000 0.492 155 A N -0.921 122.069 122.820 0.282 0.000 2.148 155 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 155 A C 2.258 179.882 177.584 0.067 0.000 1.161 155 A CA 2.312 54.452 52.037 0.171 0.000 0.662 155 A CB -0.559 18.552 19.000 0.186 0.000 0.799 155 A HN 0.514 nan 8.150 nan 0.000 0.466 156 T N -3.283 111.272 114.554 0.002 0.000 2.966 156 T HA 0.434 4.784 4.350 -0.000 0.000 0.254 156 T C 1.778 176.328 174.700 -0.250 0.000 0.961 156 T CA 1.069 63.104 62.100 -0.109 0.000 0.915 156 T CB -0.244 68.545 68.868 -0.131 0.000 1.186 156 T HN 0.455 nan 8.240 nan 0.000 0.505 157 A N 0.326 122.953 122.820 -0.321 0.000 1.898 157 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 157 A C 1.397 178.447 177.584 -0.890 0.000 1.181 157 A CA 1.149 52.730 52.037 -0.760 0.000 0.620 157 A CB -0.651 17.929 19.000 -0.700 0.000 0.819 157 A HN 0.567 nan 8.150 nan 0.000 0.442 158 F N 0.571 120.430 119.950 -0.153 0.000 2.678 158 F HA 0.155 4.681 4.527 -0.000 0.000 0.305 158 F C 0.883 176.655 175.800 -0.048 0.000 1.090 158 F CA -0.147 57.822 58.000 -0.053 0.000 1.272 158 F CB -0.160 38.871 39.000 0.051 0.000 1.060 158 F HN 0.362 nan 8.300 nan 0.000 0.576 159 Q N 0.558 120.377 119.800 0.031 0.000 2.957 159 Q HA -0.041 4.299 4.340 -0.000 0.000 0.402 159 Q C 1.273 177.291 176.000 0.030 0.000 1.247 159 Q CA 0.977 56.788 55.803 0.012 0.000 1.099 159 Q CB -0.142 28.557 28.738 -0.064 0.000 1.215 159 Q HN 0.535 nan 8.270 nan 0.000 0.516 160 G N 1.481 110.299 108.800 0.030 0.000 2.396 160 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.242 160 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.242 160 G C 0.416 175.341 174.900 0.042 0.000 1.069 160 G CA 0.798 45.914 45.100 0.027 0.000 0.633 160 G HN 1.360 nan 8.290 nan 0.000 0.517 161 T N -2.085 112.510 114.554 0.069 0.000 2.865 161 T HA 0.758 5.108 4.350 -0.000 0.000 0.302 161 T C 1.729 176.448 174.700 0.032 0.000 1.078 161 T CA 0.730 62.865 62.100 0.057 0.000 0.942 161 T CB 1.249 70.166 68.868 0.083 0.000 1.387 161 T HN 1.325 nan 8.240 nan 0.000 0.557 162 A N -0.610 122.205 122.820 -0.008 0.000 1.984 162 A HA 0.291 4.611 4.320 -0.000 0.000 0.214 162 A C 2.319 179.857 177.584 -0.078 0.000 1.173 162 A CA 0.256 52.269 52.037 -0.040 0.000 0.673 162 A CB -0.979 17.982 19.000 -0.066 0.000 0.830 162 A HN 0.770 nan 8.150 nan 0.000 0.453 163 L N -0.360 120.785 121.223 -0.131 0.000 2.131 163 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 163 L C 2.354 179.217 176.870 -0.011 0.000 1.092 163 L CA 0.928 55.628 54.840 -0.233 0.000 0.759 163 L CB -0.231 41.472 42.059 -0.593 0.000 0.903 163 L HN 0.400 nan 8.230 nan 0.000 0.435 164 A N 0.118 123.006 122.820 0.113 0.000 2.233 164 A HA 0.039 4.358 4.320 -0.000 0.000 0.230 164 A C 0.596 178.243 177.584 0.105 0.000 1.347 164 A CA 0.253 52.409 52.037 0.198 0.000 1.087 164 A CB -0.624 18.491 19.000 0.192 0.000 0.871 164 A HN 0.290 nan 8.150 nan 0.000 0.519 165 R N -0.200 120.323 120.500 0.038 0.000 2.778 165 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 165 R C -0.093 176.180 176.300 -0.045 0.000 0.977 165 R CA -0.238 55.861 56.100 -0.001 0.000 0.950 165 R CB 1.359 31.645 30.300 -0.022 0.000 1.165 165 R HN 0.402 nan 8.270 nan 0.000 0.474 166 T N -1.643 112.874 114.554 -0.062 0.000 2.913 166 T HA 0.087 4.437 4.350 -0.000 0.000 0.297 166 T C 1.422 176.029 174.700 -0.154 0.000 1.029 166 T CA -0.799 61.230 62.100 -0.118 0.000 1.104 166 T CB 1.101 69.892 68.868 -0.128 0.000 0.964 166 T HN 0.216 nan 8.240 nan 0.000 0.532 167 V N 1.933 121.727 119.914 -0.200 0.000 2.379 167 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 167 V C 2.460 178.350 176.094 -0.339 0.000 1.044 167 V CA 1.626 63.801 62.300 -0.208 0.000 1.036 167 V CB -0.904 30.812 31.823 -0.178 0.000 0.664 167 V HN 0.871 nan 8.190 nan 0.000 0.453 168 E N 0.631 120.523 120.200 -0.515 0.000 2.409 168 E HA 0.226 4.576 4.350 -0.000 0.000 0.198 168 E C 1.155 177.528 176.600 -0.379 0.000 1.024 168 E CA 0.679 56.632 56.400 -0.746 0.000 0.861 168 E CB -0.517 28.757 29.700 -0.711 0.000 0.788 168 E HN 0.642 nan 8.360 nan 0.000 0.521 169 G N -0.027 108.628 108.800 -0.242 0.000 2.846 169 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.660 169 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.660 169 G C 0.084 174.909 174.900 -0.125 0.000 1.464 169 G CA -0.382 44.630 45.100 -0.146 0.000 0.891 169 G HN 0.110 nan 8.290 nan 0.000 0.552 170 T N 0.242 114.748 114.554 -0.079 0.000 2.795 170 T HA 0.370 4.720 4.350 -0.000 0.000 0.314 170 T C 1.901 176.555 174.700 -0.077 0.000 1.069 170 T CA 0.750 62.812 62.100 -0.063 0.000 1.071 170 T CB 1.029 69.877 68.868 -0.033 0.000 0.988 170 T HN 0.805 nan 8.240 nan 0.000 0.543 171 T N 1.015 115.527 114.554 -0.070 0.000 2.857 171 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 171 T C 2.021 176.660 174.700 -0.103 0.000 1.048 171 T CA 0.830 62.880 62.100 -0.084 0.000 1.139 171 T CB -0.087 68.742 68.868 -0.066 0.000 0.874 171 T HN 0.470 nan 8.240 nan 0.000 0.455 172 E N 1.395 121.546 120.200 -0.082 0.000 2.047 172 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 172 E C 2.176 178.707 176.600 -0.116 0.000 0.987 172 E CA 1.057 57.392 56.400 -0.109 0.000 0.799 172 E CB -0.443 29.249 29.700 -0.014 0.000 0.752 172 E HN 0.421 nan 8.360 nan 0.000 0.449 173 N N 0.990 119.670 118.700 -0.033 0.000 2.043 173 N HA -0.128 4.611 4.740 -0.000 0.000 0.193 173 N C 1.961 177.479 175.510 0.015 0.000 1.037 173 N CA 0.877 53.937 53.050 0.018 0.000 0.851 173 N CB -0.377 38.119 38.487 0.015 0.000 1.027 173 N HN 0.129 nan 8.380 nan 0.000 0.422 174 I N 0.434 120.971 120.570 -0.056 0.000 2.700 174 I HA -0.186 3.984 4.170 -0.000 0.000 0.261 174 I C 1.724 177.801 176.117 -0.067 0.000 1.219 174 I CA 0.980 62.217 61.300 -0.105 0.000 1.463 174 I CB 0.034 37.906 38.000 -0.213 0.000 1.092 174 I HN 0.152 nan 8.210 nan 0.000 0.452 175 K N -0.768 119.555 120.400 -0.129 0.000 2.314 175 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 175 K C 1.307 177.808 176.600 -0.164 0.000 1.045 175 K CA 0.654 56.816 56.287 -0.207 0.000 0.988 175 K CB 0.260 32.515 32.500 -0.410 0.000 0.783 175 K HN 0.352 nan 8.250 nan 0.000 0.484 176 H N -0.609 118.509 119.070 0.080 0.000 3.241 176 H HA 0.196 4.752 4.556 -0.000 0.000 0.260 176 H C 0.337 175.720 175.328 0.091 0.000 1.084 176 H CA -0.312 55.780 56.048 0.074 0.000 1.203 176 H CB 0.307 30.098 29.762 0.047 0.000 1.524 176 H HN -0.024 nan 8.280 nan 0.000 0.521 177 L N 2.019 123.384 121.223 0.237 0.000 2.581 177 L HA -0.068 4.272 4.340 -0.000 0.000 0.299 177 L C 0.315 177.247 176.870 0.105 0.000 1.261 177 L CA 1.063 56.014 54.840 0.185 0.000 0.866 177 L CB 0.299 42.525 42.059 0.279 0.000 1.113 177 L HN 0.112 nan 8.230 nan 0.000 0.514 178 T N 2.360 116.932 114.554 0.029 0.000 2.908 178 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 178 T C 0.848 175.503 174.700 -0.076 0.000 1.034 178 T CA -0.725 61.365 62.100 -0.017 0.000 1.010 178 T CB 2.166 71.036 68.868 0.004 0.000 1.068 178 T HN 0.577 nan 8.240 nan 0.000 0.481 179 R N 1.215 121.661 120.500 -0.089 0.000 2.159 179 R HA -0.264 4.076 4.340 -0.000 0.000 0.252 179 R C 2.257 178.513 176.300 -0.074 0.000 1.144 179 R CA 2.325 58.363 56.100 -0.102 0.000 0.961 179 R CB -0.749 29.509 30.300 -0.070 0.000 0.877 179 R HN 0.771 nan 8.270 nan 0.000 0.444 180 A N 1.350 124.143 122.820 -0.045 0.000 1.852 180 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 180 A C 1.709 179.281 177.584 -0.020 0.000 1.215 180 A CA 2.398 54.419 52.037 -0.028 0.000 0.641 180 A CB -1.141 17.849 19.000 -0.016 0.000 0.838 180 A HN 0.597 nan 8.150 nan 0.000 0.450 181 D N -0.009 120.386 120.400 -0.008 0.000 2.172 181 D HA -0.168 4.471 4.640 -0.000 0.000 0.196 181 D C 1.781 178.094 176.300 0.021 0.000 0.999 181 D CA 1.181 55.192 54.000 0.018 0.000 0.856 181 D CB -0.214 40.606 40.800 0.034 0.000 0.934 181 D HN 0.294 nan 8.370 nan 0.000 0.453 182 L N 0.548 121.750 121.223 -0.036 0.000 2.017 182 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 182 L C 2.508 179.374 176.870 -0.008 0.000 1.073 182 L CA 1.430 56.237 54.840 -0.054 0.000 0.745 182 L CB -1.268 40.686 42.059 -0.176 0.000 0.894 182 L HN 0.077 nan 8.230 nan 0.000 0.432 183 A N -0.141 122.660 122.820 -0.032 0.000 1.852 183 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 183 A C 2.623 180.194 177.584 -0.021 0.000 1.215 183 A CA 2.651 54.670 52.037 -0.029 0.000 0.641 183 A CB -1.176 17.804 19.000 -0.033 0.000 0.838 183 A HN 0.434 nan 8.150 nan 0.000 0.450 184 S N -1.877 113.817 115.700 -0.010 0.000 2.378 184 S HA -0.311 4.159 4.470 -0.000 0.000 0.229 184 S C 1.867 176.446 174.600 -0.034 0.000 1.052 184 S CA 2.267 60.453 58.200 -0.022 0.000 1.084 184 S CB -0.710 62.491 63.200 0.001 0.000 0.950 184 S HN 0.669 nan 8.310 nan 0.000 0.440 185 Y N 1.936 122.199 120.300 -0.062 0.000 2.102 185 Y HA -0.198 4.352 4.550 -0.000 0.000 0.280 185 Y C 1.963 177.739 175.900 -0.207 0.000 1.178 185 Y CA 2.211 60.297 58.100 -0.025 0.000 1.146 185 Y CB -0.510 37.911 38.460 -0.064 0.000 0.968 185 Y HN 0.377 nan 8.280 nan 0.000 0.504 186 I N -0.264 120.167 120.570 -0.231 0.000 2.142 186 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 186 I C 2.161 178.132 176.117 -0.244 0.000 1.078 186 I CA 1.690 62.740 61.300 -0.416 0.000 1.343 186 I CB -0.629 37.299 38.000 -0.120 0.000 1.046 186 I HN 0.239 nan 8.210 nan 0.000 0.405 187 D N 0.896 121.210 120.400 -0.145 0.000 2.084 187 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 187 D C 2.218 178.417 176.300 -0.168 0.000 0.990 187 D CA 2.184 56.121 54.000 -0.105 0.000 0.826 187 D CB -0.230 40.523 40.800 -0.079 0.000 0.971 187 D HN 0.368 nan 8.370 nan 0.000 0.453 188 T N -0.129 114.262 114.554 -0.271 0.000 2.951 188 T HA -0.080 4.269 4.350 -0.000 0.000 0.268 188 T C 1.590 175.924 174.700 -0.610 0.000 1.073 188 T CA 0.933 62.780 62.100 -0.422 0.000 1.134 188 T CB 0.042 68.601 68.868 -0.516 0.000 0.884 188 T HN 0.279 nan 8.240 nan 0.000 0.479 189 H N -0.482 118.351 119.070 -0.395 0.000 2.481 189 H HA 0.292 4.848 4.556 -0.000 0.000 0.291 189 H C 0.409 175.669 175.328 -0.114 0.000 1.009 189 H CA -0.140 55.657 56.048 -0.418 0.000 1.282 189 H CB -0.024 29.229 29.762 -0.848 0.000 1.457 189 H HN 0.373 nan 8.280 nan 0.000 0.525 190 F N 3.012 122.891 119.950 -0.118 0.000 2.679 190 F HA 0.141 4.668 4.527 -0.000 0.000 0.351 190 F C 0.212 175.966 175.800 -0.077 0.000 1.279 190 F CA -0.097 57.859 58.000 -0.073 0.000 1.227 190 F CB -0.170 38.806 39.000 -0.039 0.000 1.623 190 F HN -0.233 nan 8.300 nan 0.000 0.666 191 K N 0.905 121.358 120.400 0.089 0.000 2.345 191 K HA 0.455 4.775 4.320 -0.000 0.000 0.255 191 K C 0.656 177.242 176.600 -0.022 0.000 0.934 191 K CA -0.537 55.759 56.287 0.014 0.000 0.801 191 K CB 1.993 34.484 32.500 -0.016 0.000 1.137 191 K HN 0.368 nan 8.250 nan 0.000 0.424 192 A N 5.020 127.813 122.820 -0.045 0.000 1.954 192 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 192 A C -0.457 177.092 177.584 -0.057 0.000 1.199 192 A CA 1.828 53.816 52.037 -0.083 0.000 0.657 192 A CB -1.325 17.636 19.000 -0.065 0.000 0.823 192 A HN 0.644 nan 8.150 nan 0.000 0.463 193 P HA -0.110 nan 4.420 nan 0.000 0.230 193 P C 0.821 178.117 177.300 -0.006 0.000 1.158 193 P CA 1.099 64.191 63.100 -0.014 0.000 0.769 193 P CB -0.105 31.590 31.700 -0.007 0.000 0.807 194 R N -1.673 118.820 120.500 -0.011 0.000 2.397 194 R HA 0.359 4.699 4.340 -0.000 0.000 0.241 194 R C 1.006 177.309 176.300 0.005 0.000 0.914 194 R CA -0.024 56.078 56.100 0.004 0.000 1.071 194 R CB 0.133 30.430 30.300 -0.005 0.000 1.116 194 R HN 0.240 nan 8.270 nan 0.000 0.524 195 M N 0.293 119.873 119.600 -0.032 0.000 2.644 195 M HA 0.438 4.918 4.480 -0.000 0.000 0.316 195 M C -0.843 175.436 176.300 -0.035 0.000 1.200 195 M CA -1.021 54.245 55.300 -0.057 0.000 0.944 195 M CB 2.633 35.130 32.600 -0.171 0.000 1.691 195 M HN -0.283 nan 8.290 nan 0.000 0.471 196 V N 2.606 122.534 119.914 0.024 0.000 2.623 196 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 196 V C -1.203 174.961 176.094 0.117 0.000 1.054 196 V CA -0.753 61.595 62.300 0.079 0.000 0.882 196 V CB 2.188 34.103 31.823 0.154 0.000 1.002 196 V HN 0.610 nan 8.190 nan 0.000 0.424 197 L N 5.110 126.379 121.223 0.077 0.000 2.255 197 L HA 0.848 5.188 4.340 -0.000 0.000 0.289 197 L C 0.266 177.254 176.870 0.196 0.000 1.046 197 L CA 0.205 55.124 54.840 0.132 0.000 0.816 197 L CB 0.606 42.747 42.059 0.136 0.000 1.197 197 L HN 0.830 nan 8.230 nan 0.000 0.427 198 A N 4.106 127.101 122.820 0.293 0.000 2.384 198 A HA 1.040 5.360 4.320 -0.000 0.000 0.312 198 A C -0.972 176.778 177.584 0.277 0.000 1.113 198 A CA 0.051 52.258 52.037 0.284 0.000 0.779 198 A CB 1.681 20.878 19.000 0.328 0.000 1.307 198 A HN 1.191 nan 8.150 nan 0.000 0.436 199 A N -0.581 122.358 122.820 0.199 0.000 2.597 199 A HA 0.919 5.239 4.320 -0.000 0.000 0.292 199 A C -0.768 176.888 177.584 0.119 0.000 1.057 199 A CA 0.094 52.231 52.037 0.166 0.000 0.674 199 A CB 0.591 19.668 19.000 0.128 0.000 1.278 199 A HN 2.661 nan 8.150 nan 0.000 0.416 200 A N -0.395 122.487 122.820 0.102 0.000 2.549 200 A HA 1.090 5.410 4.320 -0.000 0.000 0.297 200 A C 0.182 177.804 177.584 0.063 0.000 1.061 200 A CA 0.306 52.386 52.037 0.072 0.000 0.690 200 A CB 1.127 20.162 19.000 0.058 0.000 1.287 200 A HN 2.933 nan 8.150 nan 0.000 0.402 201 G N -0.467 108.362 108.800 0.048 0.000 2.291 201 G HA2 0.490 4.450 3.960 -0.000 0.000 0.249 201 G HA3 0.490 4.450 3.960 -0.000 0.000 0.249 201 G C 0.227 175.145 174.900 0.031 0.000 1.340 201 G CA 0.083 45.206 45.100 0.037 0.000 1.017 201 G HN 1.836 nan 8.290 nan 0.000 0.470 202 G N 0.409 109.223 108.800 0.023 0.000 3.636 202 G HA2 0.543 4.503 3.960 -0.000 0.000 0.260 202 G HA3 0.543 4.503 3.960 -0.000 0.000 0.260 202 G C 0.013 174.925 174.900 0.020 0.000 1.014 202 G CA 0.025 45.136 45.100 0.019 0.000 1.797 202 G HN 0.629 nan 8.290 nan 0.000 0.637 203 I N -0.117 120.471 120.570 0.030 0.000 2.740 203 I HA 0.364 4.533 4.170 -0.000 0.000 0.303 203 I C 0.169 176.313 176.117 0.046 0.000 1.044 203 I CA -0.966 60.353 61.300 0.032 0.000 1.064 203 I CB 2.372 40.393 38.000 0.036 0.000 1.249 203 I HN 0.153 nan 8.210 nan 0.000 0.433 204 S N 1.954 117.678 115.700 0.040 0.000 2.562 204 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 204 S C 0.891 175.540 174.600 0.080 0.000 1.281 204 S CA -0.080 58.154 58.200 0.058 0.000 1.045 204 S CB 0.585 63.807 63.200 0.037 0.000 0.962 204 S HN 0.669 nan 8.310 nan 0.000 0.503 205 H N 4.063 123.143 119.070 0.016 0.000 2.290 205 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 205 H C 2.037 177.379 175.328 0.023 0.000 1.087 205 H CA 2.617 58.678 56.048 0.021 0.000 1.291 205 H CB -0.058 29.714 29.762 0.017 0.000 1.369 205 H HN 0.728 nan 8.280 nan 0.000 0.492 206 K N 0.347 120.763 120.400 0.027 0.000 1.987 206 K HA -0.237 4.083 4.320 -0.000 0.000 0.216 206 K C 2.226 178.790 176.600 -0.060 0.000 1.051 206 K CA 2.004 58.272 56.287 -0.033 0.000 0.942 206 K CB -0.208 32.305 32.500 0.022 0.000 0.722 206 K HN 0.409 nan 8.250 nan 0.000 0.444 207 E N 0.234 120.419 120.200 -0.025 0.000 2.136 207 E HA -0.281 4.069 4.350 -0.000 0.000 0.208 207 E C 1.996 178.571 176.600 -0.042 0.000 1.035 207 E CA 1.784 58.170 56.400 -0.023 0.000 0.838 207 E CB -0.207 29.487 29.700 -0.009 0.000 0.748 207 E HN 0.205 nan 8.360 nan 0.000 0.459 208 L N 0.493 121.677 121.223 -0.066 0.000 1.943 208 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 208 L C 2.455 179.279 176.870 -0.077 0.000 1.074 208 L CA 1.837 56.635 54.840 -0.070 0.000 0.759 208 L CB -1.210 40.798 42.059 -0.085 0.000 0.888 208 L HN 0.107 nan 8.230 nan 0.000 0.433 209 V N 0.394 120.212 119.914 -0.160 0.000 2.313 209 V HA -0.387 3.733 4.120 -0.000 0.000 0.253 209 V C 2.297 178.374 176.094 -0.029 0.000 1.070 209 V CA 2.547 64.787 62.300 -0.100 0.000 1.057 209 V CB -0.730 30.997 31.823 -0.160 0.000 0.653 209 V HN 0.665 nan 8.190 nan 0.000 0.450 210 D N 0.308 120.686 120.400 -0.036 0.000 2.133 210 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 210 D C 2.219 178.521 176.300 0.003 0.000 1.001 210 D CA 2.030 56.022 54.000 -0.014 0.000 0.844 210 D CB -0.386 40.405 40.800 -0.015 0.000 0.944 210 D HN 0.638 nan 8.370 nan 0.000 0.447 211 A N 1.198 124.021 122.820 0.004 0.000 1.902 211 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 211 A C 2.372 179.977 177.584 0.036 0.000 1.181 211 A CA 2.303 54.356 52.037 0.027 0.000 0.623 211 A CB -0.715 18.273 19.000 -0.021 0.000 0.818 211 A HN 0.255 nan 8.150 nan 0.000 0.443 212 A N 0.188 123.034 122.820 0.044 0.000 1.849 212 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 212 A C 2.173 179.827 177.584 0.117 0.000 1.202 212 A CA 1.767 53.892 52.037 0.146 0.000 0.629 212 A CB -0.656 18.495 19.000 0.252 0.000 0.834 212 A HN 0.467 nan 8.150 nan 0.000 0.447 213 R N -0.571 119.975 120.500 0.076 0.000 2.153 213 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 213 R C 2.263 178.563 176.300 -0.000 0.000 1.158 213 R CA 2.013 58.138 56.100 0.042 0.000 0.975 213 R CB -0.653 29.655 30.300 0.013 0.000 0.871 213 R HN 0.846 nan 8.270 nan 0.000 0.450 214 Q N -0.786 118.993 119.800 -0.035 0.000 2.212 214 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 214 Q C 0.999 176.800 176.000 -0.332 0.000 0.950 214 Q CA 1.104 56.806 55.803 -0.168 0.000 0.863 214 Q CB 0.278 28.893 28.738 -0.204 0.000 0.944 214 Q HN 0.522 nan 8.270 nan 0.000 0.465 215 H N -2.224 116.736 119.070 -0.183 0.000 2.681 215 H HA 0.163 4.719 4.556 -0.000 0.000 0.268 215 H C -0.235 174.993 175.328 -0.168 0.000 0.967 215 H CA 0.093 55.994 56.048 -0.246 0.000 1.233 215 H CB 0.501 30.006 29.762 -0.429 0.000 1.445 215 H HN 0.057 nan 8.280 nan 0.000 0.494 216 F N 2.382 122.389 119.950 0.096 0.000 2.752 216 F HA 0.094 4.621 4.527 -0.000 0.000 0.332 216 F C 1.325 177.135 175.800 0.016 0.000 1.188 216 F CA -0.675 57.352 58.000 0.045 0.000 1.296 216 F CB 0.128 39.149 39.000 0.035 0.000 1.526 216 F HN 0.228 nan 8.300 nan 0.000 0.576 217 S N 0.670 116.459 115.700 0.147 0.000 2.412 217 S HA 0.020 4.490 4.470 -0.000 0.000 0.199 217 S C 1.747 176.384 174.600 0.063 0.000 1.099 217 S CA 0.371 58.611 58.200 0.068 0.000 1.243 217 S CB -1.146 62.065 63.200 0.018 0.000 0.996 217 S HN 0.560 nan 8.310 nan 0.000 0.402 218 G N 1.836 110.668 108.800 0.054 0.000 2.142 218 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.255 218 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.255 218 G C -0.138 174.770 174.900 0.013 0.000 0.803 218 G CA 0.304 45.432 45.100 0.047 0.000 1.195 218 G HN 0.775 nan 8.290 nan 0.000 0.366 219 V N 2.104 121.997 119.914 -0.036 0.000 2.546 219 V HA 0.521 4.641 4.120 -0.000 0.000 0.284 219 V C 1.009 176.974 176.094 -0.215 0.000 1.050 219 V CA 0.031 62.263 62.300 -0.114 0.000 0.981 219 V CB 1.467 33.200 31.823 -0.151 0.000 0.990 219 V HN 0.966 nan 8.190 nan 0.000 0.474 220 S N 3.511 119.104 115.700 -0.178 0.000 2.646 220 S HA 0.627 5.097 4.470 -0.000 0.000 0.276 220 S C 0.157 174.588 174.600 -0.282 0.000 1.222 220 S CA -0.482 57.642 58.200 -0.126 0.000 1.014 220 S CB 1.208 64.418 63.200 0.018 0.000 0.991 220 S HN 0.376 nan 8.310 nan 0.000 0.533 221 F N 0.766 120.736 119.950 0.033 0.000 2.389 221 F HA 0.198 4.725 4.527 -0.000 0.000 0.275 221 F C 1.750 177.591 175.800 0.070 0.000 1.009 221 F CA 0.303 58.328 58.000 0.042 0.000 1.187 221 F CB -1.173 37.847 39.000 0.034 0.000 1.139 221 F HN 0.652 nan 8.300 nan 0.000 0.613 222 T N -0.586 114.168 114.554 0.333 0.000 2.898 222 T HA 0.040 4.390 4.350 -0.000 0.000 0.301 222 T C 0.889 175.777 174.700 0.314 0.000 1.049 222 T CA -0.258 62.027 62.100 0.309 0.000 1.095 222 T CB 0.281 69.323 68.868 0.289 0.000 0.976 222 T HN 0.500 nan 8.240 nan 0.000 0.539 223 Y N 0.321 120.652 120.300 0.051 0.000 2.333 223 Y HA -0.018 4.531 4.550 -0.000 0.000 0.290 223 Y C 2.221 178.140 175.900 0.032 0.000 1.144 223 Y CA 0.254 58.375 58.100 0.035 0.000 1.228 223 Y CB -0.458 38.020 38.460 0.029 0.000 0.985 223 Y HN 0.376 nan 8.280 nan 0.000 0.542 224 K N 1.398 121.519 120.400 -0.464 0.000 2.034 224 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 224 K C 1.637 178.123 176.600 -0.189 0.000 1.051 224 K CA 2.181 58.180 56.287 -0.479 0.000 0.931 224 K CB -0.422 31.901 32.500 -0.294 0.000 0.715 224 K HN 0.623 nan 8.250 nan 0.000 0.446 225 E N 0.449 120.609 120.200 -0.067 0.000 2.333 225 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 225 E C 0.997 177.585 176.600 -0.019 0.000 1.007 225 E CA 0.766 57.152 56.400 -0.024 0.000 0.845 225 E CB 0.058 29.776 29.700 0.031 0.000 0.766 225 E HN 0.249 nan 8.360 nan 0.000 0.507 226 D N -0.170 120.223 120.400 -0.011 0.000 2.349 226 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 226 D C -0.089 176.206 176.300 -0.008 0.000 1.063 226 D CA 0.142 54.144 54.000 0.004 0.000 0.847 226 D CB 0.391 41.211 40.800 0.033 0.000 0.933 226 D HN 0.046 nan 8.370 nan 0.000 0.513 227 A N 0.833 123.626 122.820 -0.045 0.000 2.301 227 A HA 0.408 4.728 4.320 -0.000 0.000 0.298 227 A C -0.049 177.518 177.584 -0.028 0.000 1.185 227 A CA -0.504 51.506 52.037 -0.045 0.000 0.830 227 A CB 1.231 20.166 19.000 -0.108 0.000 1.112 227 A HN 0.018 nan 8.150 nan 0.000 0.508 228 V N 5.822 125.738 119.914 0.003 0.000 2.339 228 V HA 0.366 4.486 4.120 -0.000 0.000 0.261 228 V C -1.877 174.242 176.094 0.043 0.000 1.058 228 V CA -1.973 60.344 62.300 0.028 0.000 0.897 228 V CB 0.587 32.438 31.823 0.047 0.000 1.052 228 V HN 0.827 nan 8.190 nan 0.000 0.480 229 P HA 0.088 nan 4.420 nan 0.000 0.257 229 P C 0.045 177.406 177.300 0.101 0.000 1.189 229 P CA 0.274 63.410 63.100 0.061 0.000 0.780 229 P CB 0.395 32.134 31.700 0.065 0.000 0.772 230 I N 3.862 124.475 120.570 0.073 0.000 2.588 230 I HA 0.048 4.217 4.170 -0.000 0.000 0.283 230 I C 1.114 177.271 176.117 0.066 0.000 1.119 230 I CA -0.506 60.838 61.300 0.073 0.000 1.419 230 I CB 0.510 38.544 38.000 0.056 0.000 1.394 230 I HN 0.214 nan 8.210 nan 0.000 0.562 231 L N 8.098 129.352 121.223 0.051 0.000 2.395 231 L HA 0.344 4.683 4.340 -0.000 0.000 0.269 231 L C -1.718 175.154 176.870 0.004 0.000 1.133 231 L CA -1.655 53.189 54.840 0.007 0.000 0.812 231 L CB 0.349 42.362 42.059 -0.076 0.000 1.125 231 L HN 0.464 nan 8.230 nan 0.000 0.452 232 P HA 0.130 nan 4.420 nan 0.000 0.271 232 P C -0.808 176.494 177.300 0.004 0.000 1.216 232 P CA -0.382 62.723 63.100 0.008 0.000 0.771 232 P CB 0.606 32.312 31.700 0.009 0.000 0.864 233 R N 1.510 122.026 120.500 0.027 0.000 2.623 233 R HA 0.170 4.510 4.340 -0.000 0.000 0.271 233 R C -0.282 176.052 176.300 0.057 0.000 1.043 233 R CA 0.019 56.146 56.100 0.045 0.000 1.083 233 R CB 0.205 30.543 30.300 0.064 0.000 0.974 233 R HN 0.533 nan 8.270 nan 0.000 0.436 234 C N 3.376 122.726 119.300 0.084 0.000 2.264 234 C HA 0.240 4.700 4.460 -0.000 0.000 0.324 234 C C 0.760 175.918 174.990 0.280 0.000 1.267 234 C CA -0.726 58.377 59.018 0.142 0.000 1.618 234 C CB 0.255 28.020 27.740 0.042 0.000 2.278 234 C HN 0.725 nan 8.230 nan 0.000 0.499 235 R N 3.345 123.981 120.500 0.228 0.000 2.351 235 R HA 0.189 4.529 4.340 -0.000 0.000 0.318 235 R C -0.491 175.951 176.300 0.236 0.000 1.055 235 R CA -0.126 56.101 56.100 0.212 0.000 0.968 235 R CB 0.208 30.580 30.300 0.119 0.000 0.974 235 R HN 0.679 nan 8.270 nan 0.000 0.439 236 F N 3.150 123.153 119.950 0.088 0.000 2.410 236 F HA 0.224 4.751 4.527 -0.000 0.000 0.334 236 F C -0.433 175.338 175.800 -0.049 0.000 1.134 236 F CA 0.711 58.674 58.000 -0.061 0.000 1.227 236 F CB 1.342 40.300 39.000 -0.071 0.000 1.194 236 F HN 0.449 nan 8.300 nan 0.000 0.571 237 T N 3.799 117.957 114.554 -0.659 0.000 3.143 237 T HA 0.370 4.720 4.350 -0.000 0.000 0.312 237 T C -0.244 174.192 174.700 -0.440 0.000 0.986 237 T CA -0.521 61.382 62.100 -0.329 0.000 1.024 237 T CB 1.104 69.826 68.868 -0.243 0.000 1.030 237 T HN 0.937 nan 8.240 nan 0.000 0.448 238 G N 2.588 111.331 108.800 -0.096 0.000 2.299 238 G HA2 0.486 4.446 3.960 -0.000 0.000 0.256 238 G HA3 0.486 4.446 3.960 -0.000 0.000 0.256 238 G C 0.066 174.861 174.900 -0.176 0.000 1.259 238 G CA 0.159 45.276 45.100 0.027 0.000 0.943 238 G HN 1.110 nan 8.290 nan 0.000 0.479 239 S N 1.093 116.662 115.700 -0.217 0.000 2.663 239 S HA 0.609 5.079 4.470 -0.000 0.000 0.264 239 S C -1.017 173.436 174.600 -0.245 0.000 1.112 239 S CA -0.785 57.158 58.200 -0.429 0.000 0.823 239 S CB 1.526 64.531 63.200 -0.325 0.000 1.111 239 S HN 1.055 nan 8.310 nan 0.000 0.476 240 E N 0.056 120.104 120.200 -0.254 0.000 2.429 240 E HA 0.806 5.156 4.350 -0.000 0.000 0.276 240 E C -1.425 175.094 176.600 -0.136 0.000 0.953 240 E CA -1.221 55.113 56.400 -0.111 0.000 0.787 240 E CB 2.274 31.973 29.700 -0.001 0.000 1.307 240 E HN 0.848 nan 8.360 nan 0.000 0.458 241 I N 0.917 121.414 120.570 -0.121 0.000 2.534 241 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 241 I C -1.669 174.353 176.117 -0.159 0.000 1.094 241 I CA -0.675 60.521 61.300 -0.174 0.000 1.055 241 I CB 1.282 39.134 38.000 -0.246 0.000 1.225 241 I HN 0.555 nan 8.210 nan 0.000 0.435 242 R N 6.192 126.611 120.500 -0.136 0.000 2.310 242 R HA 0.709 5.049 4.340 -0.000 0.000 0.324 242 R C -0.672 175.567 176.300 -0.102 0.000 0.955 242 R CA -0.538 55.508 56.100 -0.090 0.000 0.830 242 R CB 1.970 32.242 30.300 -0.047 0.000 1.154 242 R HN 0.637 nan 8.270 nan 0.000 0.458 243 A N 3.910 126.686 122.820 -0.073 0.000 2.273 243 A HA 0.384 4.704 4.320 -0.000 0.000 0.320 243 A C -0.311 177.282 177.584 0.016 0.000 1.358 243 A CA -0.588 51.428 52.037 -0.035 0.000 0.910 243 A CB 0.389 19.410 19.000 0.036 0.000 1.159 243 A HN 0.720 nan 8.150 nan 0.000 0.526 244 R N 1.651 122.154 120.500 0.005 0.000 2.598 244 R HA 0.532 4.872 4.340 -0.000 0.000 0.279 244 R C -1.581 174.733 176.300 0.023 0.000 0.984 244 R CA -0.368 55.742 56.100 0.017 0.000 0.999 244 R CB 0.994 31.299 30.300 0.008 0.000 1.114 244 R HN 0.622 nan 8.270 nan 0.000 0.493 245 D N 2.177 122.594 120.400 0.029 0.000 2.491 245 D HA 0.028 4.668 4.640 -0.000 0.000 0.232 245 D C -0.741 175.577 176.300 0.031 0.000 1.334 245 D CA -0.300 53.717 54.000 0.028 0.000 0.909 245 D CB 0.685 41.504 40.800 0.032 0.000 1.513 245 D HN 0.591 nan 8.370 nan 0.000 0.514 246 D N 1.488 121.904 120.400 0.026 0.000 2.403 246 D HA -0.062 4.578 4.640 -0.000 0.000 0.227 246 D C 1.535 177.852 176.300 0.029 0.000 0.995 246 D CA 0.440 54.457 54.000 0.028 0.000 0.928 246 D CB 0.428 41.242 40.800 0.023 0.000 0.887 246 D HN 0.457 nan 8.370 nan 0.000 0.529 247 A N 0.118 122.954 122.820 0.027 0.000 2.208 247 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 247 A C 1.139 178.741 177.584 0.029 0.000 1.161 247 A CA -0.024 52.028 52.037 0.025 0.000 0.782 247 A CB 0.048 19.061 19.000 0.020 0.000 0.816 247 A HN 0.135 nan 8.150 nan 0.000 0.477 248 L N 0.494 121.739 121.223 0.038 0.000 2.350 248 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 248 L C -0.894 176.007 176.870 0.051 0.000 1.099 248 L CA -1.828 53.039 54.840 0.046 0.000 0.808 248 L CB 0.685 42.780 42.059 0.060 0.000 1.149 248 L HN 0.107 nan 8.230 nan 0.000 0.442 249 P HA -0.117 nan 4.420 nan 0.000 0.215 249 P C 0.235 177.570 177.300 0.059 0.000 1.153 249 P CA 1.349 64.474 63.100 0.042 0.000 0.853 249 P CB 0.188 31.899 31.700 0.019 0.000 0.788 250 V N -4.728 115.230 119.914 0.072 0.000 3.156 250 V HA 0.920 5.039 4.120 -0.000 0.000 0.310 250 V C -1.256 174.908 176.094 0.116 0.000 1.234 250 V CA -1.200 61.152 62.300 0.086 0.000 1.065 250 V CB 1.413 33.259 31.823 0.038 0.000 1.088 250 V HN 0.164 nan 8.190 nan 0.000 0.451 251 A N 0.051 122.922 122.820 0.085 0.000 2.386 251 A HA 0.841 5.161 4.320 -0.000 0.000 0.311 251 A C -0.780 176.807 177.584 0.006 0.000 1.068 251 A CA -0.668 51.431 52.037 0.104 0.000 0.743 251 A CB 1.080 20.116 19.000 0.060 0.000 1.258 251 A HN 1.053 nan 8.150 nan 0.000 0.429 252 H N 0.607 119.632 119.070 -0.076 0.000 2.469 252 H HA 0.608 5.164 4.556 -0.000 0.000 0.342 252 H C -0.988 174.171 175.328 -0.283 0.000 1.115 252 H CA -0.616 55.322 56.048 -0.184 0.000 1.204 252 H CB 1.955 31.742 29.762 0.040 0.000 1.492 252 H HN 0.409 nan 8.280 nan 0.000 0.499 253 V N 1.235 120.848 119.914 -0.502 0.000 2.876 253 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 253 V C -0.503 175.341 176.094 -0.418 0.000 1.085 253 V CA -0.876 61.122 62.300 -0.504 0.000 0.945 253 V CB 1.877 33.209 31.823 -0.819 0.000 1.017 253 V HN 0.935 nan 8.190 nan 0.000 0.428 254 A N 3.529 126.194 122.820 -0.258 0.000 2.429 254 A HA 0.841 5.161 4.320 -0.000 0.000 0.289 254 A C -1.597 175.814 177.584 -0.289 0.000 1.043 254 A CA -0.340 51.555 52.037 -0.237 0.000 0.722 254 A CB 1.403 20.264 19.000 -0.231 0.000 1.243 254 A HN 0.767 nan 8.150 nan 0.000 0.415 255 L N 1.951 122.846 121.223 -0.546 0.000 2.330 255 L HA 0.998 5.338 4.340 -0.000 0.000 0.271 255 L C 0.071 176.817 176.870 -0.207 0.000 1.013 255 L CA 0.285 54.844 54.840 -0.468 0.000 0.816 255 L CB 1.877 43.438 42.059 -0.830 0.000 1.287 255 L HN 1.403 nan 8.230 nan 0.000 0.435 256 A N 2.624 125.519 122.820 0.124 0.000 2.597 256 A HA 0.749 5.069 4.320 -0.000 0.000 0.292 256 A C -1.599 176.235 177.584 0.416 0.000 1.057 256 A CA -0.154 52.093 52.037 0.348 0.000 0.674 256 A CB 1.111 20.343 19.000 0.387 0.000 1.278 256 A HN 0.933 nan 8.150 nan 0.000 0.416 257 V N -1.544 118.567 119.914 0.329 0.000 3.113 257 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 257 V C 0.128 176.031 176.094 -0.319 0.000 1.125 257 V CA -0.911 61.403 62.300 0.023 0.000 1.026 257 V CB 1.552 33.398 31.823 0.039 0.000 1.080 257 V HN 0.986 nan 8.190 nan 0.000 0.444 258 E N 0.972 120.638 120.200 -0.891 0.000 2.324 258 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 258 E C 0.496 177.028 176.600 -0.114 0.000 1.028 258 E CA 0.118 56.088 56.400 -0.717 0.000 0.890 258 E CB 0.964 30.180 29.700 -0.808 0.000 1.004 258 E HN 1.064 nan 8.360 nan 0.000 0.431 259 G N 4.204 113.019 108.800 0.024 0.000 2.634 259 G HA2 0.083 4.043 3.960 -0.000 0.000 0.255 259 G HA3 0.083 4.043 3.960 -0.000 0.000 0.255 259 G C -1.551 173.380 174.900 0.051 0.000 1.205 259 G CA -0.808 44.296 45.100 0.007 0.000 0.884 259 G HN 0.525 nan 8.290 nan 0.000 0.549 260 P HA 0.158 nan 4.420 nan 0.000 0.226 260 P C 0.686 178.024 177.300 0.063 0.000 1.161 260 P CA 1.164 64.312 63.100 0.080 0.000 0.804 260 P CB 0.526 32.184 31.700 -0.070 0.000 0.829 261 G N -0.440 108.352 108.800 -0.013 0.000 3.225 261 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 261 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 261 G C 0.084 175.032 174.900 0.080 0.000 1.105 261 G CA -0.406 44.708 45.100 0.023 0.000 0.831 261 G HN 0.000 nan 8.290 nan 0.000 0.578 262 W N 1.245 122.553 121.300 0.014 0.000 2.246 262 W HA -0.316 4.344 4.660 -0.000 0.000 0.353 262 W C 2.926 179.447 176.519 0.004 0.000 1.487 262 W CA 3.266 60.565 57.345 -0.077 0.000 1.470 262 W CB -0.634 28.693 29.460 -0.222 0.000 1.050 262 W HN 1.255 nan 8.180 nan 0.000 0.471 263 A N -0.347 122.654 122.820 0.302 0.000 1.869 263 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 263 A C 1.000 178.752 177.584 0.281 0.000 1.203 263 A CA 1.733 53.934 52.037 0.273 0.000 0.638 263 A CB -1.164 17.945 19.000 0.183 0.000 0.831 263 A HN 0.260 nan 8.150 nan 0.000 0.450 264 D N -0.087 120.436 120.400 0.205 0.000 2.752 264 D HA 0.001 4.640 4.640 -0.000 0.000 0.225 264 D C -1.713 174.695 176.300 0.180 0.000 1.104 264 D CA -0.392 53.705 54.000 0.161 0.000 0.832 264 D CB 0.706 41.576 40.800 0.117 0.000 1.161 264 D HN 0.096 nan 8.370 nan 0.000 0.505 265 P HA -0.019 nan 4.420 nan 0.000 0.237 265 P C 0.498 177.862 177.300 0.105 0.000 1.178 265 P CA 0.373 63.563 63.100 0.151 0.000 0.766 265 P CB 0.423 32.191 31.700 0.113 0.000 0.876 266 D N -0.989 119.446 120.400 0.058 0.000 2.194 266 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 266 D C 1.651 177.883 176.300 -0.113 0.000 0.964 266 D CA 0.654 54.640 54.000 -0.023 0.000 0.846 266 D CB -0.666 40.117 40.800 -0.028 0.000 0.962 266 D HN 0.074 nan 8.370 nan 0.000 0.490 267 N N 0.763 119.405 118.700 -0.096 0.000 2.247 267 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 267 N C 1.936 177.365 175.510 -0.135 0.000 1.009 267 N CA 0.607 53.545 53.050 -0.187 0.000 0.872 267 N CB -0.043 38.428 38.487 -0.027 0.000 0.980 267 N HN 0.137 nan 8.380 nan 0.000 0.436 268 V N 0.845 120.773 119.914 0.024 0.000 2.237 268 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 268 V C 2.568 178.672 176.094 0.016 0.000 1.046 268 V CA 1.471 63.807 62.300 0.059 0.000 1.007 268 V CB -0.936 30.953 31.823 0.111 0.000 0.638 268 V HN 0.030 nan 8.190 nan 0.000 0.445 269 V N 0.034 119.939 119.914 -0.016 0.000 2.250 269 V HA -0.326 3.793 4.120 -0.000 0.000 0.250 269 V C 2.437 178.490 176.094 -0.068 0.000 1.060 269 V CA 2.278 64.560 62.300 -0.030 0.000 1.030 269 V CB -0.825 30.969 31.823 -0.047 0.000 0.643 269 V HN 0.431 nan 8.190 nan 0.000 0.445 270 L N -0.756 120.350 121.223 -0.195 0.000 2.013 270 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 270 L C 2.574 179.420 176.870 -0.040 0.000 1.073 270 L CA 2.315 56.996 54.840 -0.266 0.000 0.753 270 L CB -0.774 40.937 42.059 -0.581 0.000 0.890 270 L HN 0.449 nan 8.230 nan 0.000 0.432 271 H N -1.732 117.350 119.070 0.022 0.000 2.456 271 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 271 H C 2.203 177.570 175.328 0.064 0.000 1.079 271 H CA 0.979 57.064 56.048 0.062 0.000 1.322 271 H CB 0.192 29.955 29.762 0.001 0.000 1.388 271 H HN 0.101 nan 8.280 nan 0.000 0.538 272 V N 0.706 120.711 119.914 0.151 0.000 2.307 272 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 272 V C 2.594 178.751 176.094 0.105 0.000 1.045 272 V CA 1.546 63.912 62.300 0.109 0.000 1.024 272 V CB -0.923 30.941 31.823 0.069 0.000 0.651 272 V HN 0.551 nan 8.190 nan 0.000 0.449 273 A N 0.369 123.249 122.820 0.100 0.000 1.841 273 A HA -0.324 3.996 4.320 -0.000 0.000 0.216 273 A C 2.069 179.745 177.584 0.153 0.000 1.199 273 A CA 2.374 54.479 52.037 0.114 0.000 0.621 273 A CB -1.192 17.879 19.000 0.119 0.000 0.835 273 A HN 0.624 nan 8.150 nan 0.000 0.445 274 N N -0.317 118.518 118.700 0.224 0.000 2.314 274 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 274 N C 1.658 177.252 175.510 0.140 0.000 1.007 274 N CA 0.801 53.977 53.050 0.209 0.000 0.883 274 N CB -0.158 38.493 38.487 0.274 0.000 0.969 274 N HN 0.567 nan 8.380 nan 0.000 0.441 275 A N 0.597 123.486 122.820 0.114 0.000 1.975 275 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 275 A C 1.996 179.550 177.584 -0.049 0.000 1.170 275 A CA 0.368 52.413 52.037 0.014 0.000 0.656 275 A CB -0.195 18.851 19.000 0.076 0.000 0.821 275 A HN 0.189 nan 8.150 nan 0.000 0.449 276 I N -0.177 120.402 120.570 0.015 0.000 2.208 276 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 276 I C 2.103 178.219 176.117 -0.002 0.000 1.097 276 I CA 1.488 62.790 61.300 0.004 0.000 1.363 276 I CB -0.356 37.660 38.000 0.027 0.000 1.051 276 I HN 0.264 nan 8.210 nan 0.000 0.413 277 I N 0.038 120.624 120.570 0.027 0.000 2.716 277 I HA 0.048 4.218 4.170 -0.000 0.000 0.259 277 I C 1.789 177.975 176.117 0.115 0.000 1.172 277 I CA 0.527 61.845 61.300 0.030 0.000 1.478 277 I CB -0.771 37.229 38.000 -0.001 0.000 1.104 277 I HN 0.416 nan 8.210 nan 0.000 0.439 278 G N 2.532 111.374 108.800 0.071 0.000 2.602 278 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.306 278 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.306 278 G C 0.157 175.147 174.900 0.149 0.000 1.301 278 G CA 0.601 45.730 45.100 0.050 0.000 0.974 278 G HN 0.582 nan 8.290 nan 0.000 0.547 279 R N -1.763 118.698 120.500 -0.065 0.000 2.764 279 R HA 0.737 5.077 4.340 -0.000 0.000 0.270 279 R C -1.221 174.574 176.300 -0.842 0.000 1.014 279 R CA -0.987 54.804 56.100 -0.515 0.000 0.904 279 R CB 1.783 31.955 30.300 -0.213 0.000 1.236 279 R HN 1.281 nan 8.270 nan 0.000 0.466 280 Y N 0.368 119.722 120.300 -1.576 0.000 2.625 280 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 280 Y C -2.155 173.048 175.900 -1.161 0.000 1.123 280 Y CA -0.769 56.425 58.100 -1.510 0.000 1.046 280 Y CB 2.570 40.456 38.460 -0.957 0.000 1.299 280 Y HN 0.985 nan 8.280 nan 0.000 0.464 281 D N 2.012 120.969 120.400 -2.406 0.000 2.812 281 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 281 D C 0.091 175.776 176.300 -1.025 0.000 1.260 281 D CA -0.537 52.713 54.000 -1.250 0.000 0.817 281 D CB 1.336 41.905 40.800 -0.386 0.000 1.694 281 D HN 0.487 nan 8.370 nan 0.000 0.530 282 R N 1.190 121.355 120.500 -0.559 0.000 2.301 282 R HA -0.272 4.068 4.340 -0.000 0.000 0.250 282 R C 1.881 178.184 176.300 0.005 0.000 1.102 282 R CA 2.709 58.729 56.100 -0.133 0.000 0.933 282 R CB -2.214 28.103 30.300 0.027 0.000 0.955 282 R HN 0.808 nan 8.270 nan 0.000 0.439 283 T N -1.992 112.590 114.554 0.048 0.000 2.962 283 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 283 T C 0.871 175.651 174.700 0.132 0.000 1.088 283 T CA -0.031 62.120 62.100 0.085 0.000 1.127 283 T CB -0.365 68.526 68.868 0.039 0.000 0.883 283 T HN 0.006 nan 8.240 nan 0.000 0.493 284 F N 2.798 122.693 119.950 -0.092 0.000 2.549 284 F HA 0.329 4.856 4.527 -0.000 0.000 0.400 284 F C 1.788 177.627 175.800 0.065 0.000 1.011 284 F CA -0.100 57.898 58.000 -0.004 0.000 1.148 284 F CB -0.162 38.865 39.000 0.044 0.000 0.993 284 F HN 0.187 nan 8.300 nan 0.000 0.540 285 G N 3.127 111.987 108.800 0.100 0.000 2.470 285 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 285 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 285 G C 1.794 176.776 174.900 0.136 0.000 1.121 285 G CA 0.620 45.776 45.100 0.092 0.000 0.766 285 G HN 0.902 nan 8.290 nan 0.000 0.553 286 G N 0.892 109.806 108.800 0.190 0.000 2.681 286 G HA2 0.174 4.134 3.960 -0.000 0.000 0.220 286 G HA3 0.174 4.134 3.960 -0.000 0.000 0.220 286 G C 1.339 176.326 174.900 0.146 0.000 1.210 286 G CA 1.444 46.658 45.100 0.191 0.000 0.783 286 G HN 1.650 nan 8.290 nan 0.000 0.609 287 G N -0.281 108.602 108.800 0.138 0.000 2.645 287 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 287 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 287 G C 0.808 175.619 174.900 -0.148 0.000 1.331 287 G CA 0.955 46.055 45.100 0.001 0.000 0.890 287 G HN 1.181 nan 8.290 nan 0.000 0.572 288 K N -0.190 120.025 120.400 -0.309 0.000 2.589 288 K HA -0.125 4.195 4.320 -0.000 0.000 0.195 288 K C 1.194 177.548 176.600 -0.410 0.000 1.042 288 K CA 2.047 58.090 56.287 -0.405 0.000 0.940 288 K CB -0.171 32.057 32.500 -0.454 0.000 0.776 288 K HN 0.635 nan 8.250 nan 0.000 0.487 289 H N 0.258 119.306 119.070 -0.036 0.000 2.705 289 H HA 0.234 4.790 4.556 -0.000 0.000 0.269 289 H C 0.614 175.934 175.328 -0.014 0.000 0.998 289 H CA -0.478 55.555 56.048 -0.024 0.000 1.193 289 H CB 0.059 29.816 29.762 -0.009 0.000 1.485 289 H HN 0.059 nan 8.280 nan 0.000 0.521 290 L N 0.980 122.242 121.223 0.065 0.000 2.517 290 L HA -0.127 4.213 4.340 -0.000 0.000 0.294 290 L C 1.412 178.299 176.870 0.029 0.000 1.264 290 L CA 0.214 55.089 54.840 0.059 0.000 0.839 290 L CB 0.542 42.619 42.059 0.032 0.000 1.098 290 L HN 0.088 nan 8.230 nan 0.000 0.525 291 S N -0.562 115.157 115.700 0.032 0.000 2.458 291 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 291 S C 0.824 175.417 174.600 -0.011 0.000 1.019 291 S CA 0.333 58.539 58.200 0.011 0.000 0.937 291 S CB 0.119 63.328 63.200 0.016 0.000 0.788 291 S HN 0.695 nan 8.310 nan 0.000 0.511 292 S N 2.431 118.126 115.700 -0.008 0.000 2.466 292 S HA 0.136 4.606 4.470 -0.000 0.000 0.286 292 S C 1.286 175.854 174.600 -0.054 0.000 1.221 292 S CA -0.600 57.592 58.200 -0.014 0.000 1.091 292 S CB 0.189 63.413 63.200 0.041 0.000 0.956 292 S HN 0.306 nan 8.310 nan 0.000 0.501 293 R N 2.677 123.130 120.500 -0.078 0.000 2.136 293 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 293 R C 2.097 178.300 176.300 -0.162 0.000 1.131 293 R CA 1.932 57.962 56.100 -0.116 0.000 0.937 293 R CB -0.969 29.256 30.300 -0.126 0.000 0.863 293 R HN 0.682 nan 8.270 nan 0.000 0.435 294 L N 0.910 122.008 121.223 -0.208 0.000 2.079 294 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 294 L C 2.300 179.054 176.870 -0.193 0.000 1.081 294 L CA 2.013 56.663 54.840 -0.317 0.000 0.752 294 L CB -0.621 41.092 42.059 -0.575 0.000 0.896 294 L HN 0.218 nan 8.230 nan 0.000 0.433 295 A N -0.422 122.380 122.820 -0.031 0.000 1.873 295 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 295 A C 2.492 179.879 177.584 -0.328 0.000 1.186 295 A CA 1.837 53.824 52.037 -0.083 0.000 0.616 295 A CB -1.263 17.705 19.000 -0.053 0.000 0.823 295 A HN 0.585 nan 8.150 nan 0.000 0.442 296 A N 0.036 122.719 122.820 -0.227 0.000 1.873 296 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 296 A C 2.208 179.627 177.584 -0.275 0.000 1.193 296 A CA 1.754 53.647 52.037 -0.240 0.000 0.629 296 A CB -0.802 18.101 19.000 -0.161 0.000 0.826 296 A HN 0.494 nan 8.150 nan 0.000 0.447 297 L N -0.946 120.140 121.223 -0.228 0.000 2.017 297 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 297 L C 3.134 179.880 176.870 -0.207 0.000 1.073 297 L CA 1.134 55.864 54.840 -0.183 0.000 0.745 297 L CB -0.884 41.098 42.059 -0.128 0.000 0.894 297 L HN 0.451 nan 8.230 nan 0.000 0.432 298 A N -0.028 122.645 122.820 -0.246 0.000 1.927 298 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 298 A C 2.347 179.765 177.584 -0.276 0.000 1.185 298 A CA 2.353 54.250 52.037 -0.233 0.000 0.639 298 A CB -0.928 17.956 19.000 -0.194 0.000 0.820 298 A HN 0.240 nan 8.150 nan 0.000 0.451 299 V N -0.720 118.946 119.914 -0.413 0.000 2.302 299 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 299 V C 2.449 178.371 176.094 -0.288 0.000 1.036 299 V CA 2.063 64.147 62.300 -0.360 0.000 1.020 299 V CB -0.731 30.846 31.823 -0.409 0.000 0.657 299 V HN 0.732 nan 8.190 nan 0.000 0.453 300 E N -0.428 119.542 120.200 -0.384 0.000 2.097 300 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 300 E C 1.568 177.835 176.600 -0.555 0.000 1.000 300 E CA 1.502 57.593 56.400 -0.514 0.000 0.804 300 E CB 0.003 29.276 29.700 -0.711 0.000 0.740 300 E HN 0.712 nan 8.360 nan 0.000 0.454 301 H N -0.678 118.319 119.070 -0.121 0.000 2.505 301 H HA 0.194 4.750 4.556 -0.000 0.000 0.286 301 H C -0.056 175.216 175.328 -0.094 0.000 1.072 301 H CA 0.087 56.076 56.048 -0.098 0.000 1.141 301 H CB 0.615 30.317 29.762 -0.099 0.000 1.550 301 H HN 0.003 nan 8.280 nan 0.000 0.547 302 K N 0.564 120.938 120.400 -0.043 0.000 3.012 302 K HA -0.192 4.128 4.320 -0.000 0.000 0.259 302 K C 1.115 177.682 176.600 -0.055 0.000 0.989 302 K CA 0.030 56.287 56.287 -0.051 0.000 0.728 302 K CB -2.031 30.445 32.500 -0.040 0.000 1.260 302 K HN 0.346 nan 8.250 nan 0.000 0.480 303 L N -1.525 119.666 121.223 -0.054 0.000 2.079 303 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 303 L C 1.214 178.041 176.870 -0.072 0.000 1.081 303 L CA 1.490 56.285 54.840 -0.074 0.000 0.752 303 L CB -0.200 41.786 42.059 -0.123 0.000 0.896 303 L HN 0.674 nan 8.230 nan 0.000 0.433 304 C N -5.328 113.947 119.300 -0.042 0.000 3.302 304 C HA 0.271 4.731 4.460 -0.000 0.000 0.347 304 C C 1.419 176.410 174.990 0.001 0.000 1.218 304 C CA -1.161 57.855 59.018 -0.004 0.000 1.234 304 C CB 0.761 28.567 27.740 0.110 0.000 1.551 304 C HN 0.180 nan 8.230 nan 0.000 0.501 305 H N 1.193 120.315 119.070 0.087 0.000 2.457 305 H HA 0.099 4.655 4.556 -0.000 0.000 0.294 305 H C 1.179 176.493 175.328 -0.023 0.000 1.064 305 H CA 2.202 58.270 56.048 0.034 0.000 1.330 305 H CB 0.272 30.037 29.762 0.005 0.000 1.395 305 H HN 1.062 nan 8.280 nan 0.000 0.541 306 S N -0.948 114.832 115.700 0.134 0.000 2.622 306 S HA 0.412 4.882 4.470 -0.000 0.000 0.275 306 S C -1.463 173.260 174.600 0.206 0.000 1.112 306 S CA -0.914 57.299 58.200 0.022 0.000 0.837 306 S CB 1.096 64.302 63.200 0.010 0.000 1.082 306 S HN 0.199 nan 8.310 nan 0.000 0.456 307 F N -0.277 119.731 119.950 0.098 0.000 2.713 307 F HA 0.895 5.422 4.527 -0.000 0.000 0.311 307 F C -1.562 174.344 175.800 0.177 0.000 1.141 307 F CA -0.623 57.484 58.000 0.179 0.000 0.939 307 F CB 1.079 40.135 39.000 0.094 0.000 1.325 307 F HN 1.043 nan 8.300 nan 0.000 0.453 308 Q N 0.225 120.427 119.800 0.669 0.000 2.527 308 Q HA 0.641 4.981 4.340 -0.000 0.000 0.280 308 Q C -1.838 174.464 176.000 0.503 0.000 0.977 308 Q CA -1.039 55.040 55.803 0.460 0.000 0.837 308 Q CB 2.209 31.159 28.738 0.355 0.000 1.454 308 Q HN 0.859 nan 8.270 nan 0.000 0.387 309 T N -0.246 114.510 114.554 0.336 0.000 2.943 309 T HA 0.851 5.201 4.350 -0.000 0.000 0.284 309 T C -0.398 174.426 174.700 0.207 0.000 1.015 309 T CA -0.644 61.538 62.100 0.137 0.000 1.042 309 T CB 0.636 69.564 68.868 0.101 0.000 1.055 309 T HN 0.614 nan 8.240 nan 0.000 0.500 310 F N -1.045 119.014 119.950 0.182 0.000 2.654 310 F HA 0.714 5.241 4.527 -0.000 0.000 0.308 310 F C -0.933 174.971 175.800 0.173 0.000 1.108 310 F CA -1.164 56.959 58.000 0.205 0.000 0.957 310 F CB 1.809 40.987 39.000 0.297 0.000 1.309 310 F HN 0.523 nan 8.300 nan 0.000 0.446 311 N N 1.799 120.817 118.700 0.529 0.000 2.750 311 N HA 0.174 4.914 4.740 -0.000 0.000 0.253 311 N C -1.469 174.181 175.510 0.235 0.000 1.408 311 N CA -0.106 53.194 53.050 0.417 0.000 0.780 311 N CB 1.337 39.958 38.487 0.223 0.000 1.191 311 N HN 0.771 nan 8.380 nan 0.000 0.511 312 T N 1.050 115.722 114.554 0.196 0.000 2.814 312 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 312 T C 0.119 174.572 174.700 -0.412 0.000 0.956 312 T CA 0.304 62.331 62.100 -0.120 0.000 1.123 312 T CB 0.639 69.441 68.868 -0.111 0.000 0.902 312 T HN 0.168 nan 8.240 nan 0.000 0.528 313 S N 2.100 117.336 115.700 -0.772 0.000 2.568 313 S HA 0.723 5.193 4.470 -0.000 0.000 0.302 313 S C -1.160 172.641 174.600 -1.332 0.000 1.082 313 S CA -0.706 56.848 58.200 -1.077 0.000 1.009 313 S CB 1.098 63.458 63.200 -1.401 0.000 1.069 313 S HN 0.661 nan 8.310 nan 0.000 0.500 314 Y N -0.268 119.643 120.300 -0.649 0.000 2.705 314 Y HA 0.233 4.783 4.550 -0.000 0.000 0.332 314 Y C 1.868 177.796 175.900 0.046 0.000 1.157 314 Y CA -1.139 56.815 58.100 -0.243 0.000 1.091 314 Y CB 1.154 39.561 38.460 -0.088 0.000 1.301 314 Y HN 0.749 nan 8.280 nan 0.000 0.488 315 S N 0.001 115.989 115.700 0.479 0.000 2.369 315 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 315 S C 0.985 175.720 174.600 0.224 0.000 1.043 315 S CA 2.223 60.635 58.200 0.353 0.000 1.074 315 S CB -0.453 62.871 63.200 0.206 0.000 0.962 315 S HN 0.865 nan 8.310 nan 0.000 0.433 316 D N -0.478 120.019 120.400 0.162 0.000 2.423 316 D HA 0.197 4.837 4.640 -0.000 0.000 0.212 316 D C 1.311 177.694 176.300 0.139 0.000 1.060 316 D CA 0.896 54.974 54.000 0.130 0.000 0.872 316 D CB 0.000 40.856 40.800 0.094 0.000 1.012 316 D HN 0.503 nan 8.370 nan 0.000 0.503 317 T N -1.293 113.362 114.554 0.168 0.000 2.501 317 T HA 0.600 4.950 4.350 -0.000 0.000 0.201 317 T C -0.812 173.988 174.700 0.166 0.000 0.734 317 T CA 0.433 62.657 62.100 0.206 0.000 1.356 317 T CB 1.257 70.325 68.868 0.332 0.000 1.754 317 T HN 0.411 nan 8.240 nan 0.000 0.455 318 G N 0.173 109.158 108.800 0.309 0.000 2.333 318 G HA2 0.338 4.298 3.960 -0.000 0.000 0.330 318 G HA3 0.338 4.298 3.960 -0.000 0.000 0.330 318 G C -2.154 172.922 174.900 0.293 0.000 1.465 318 G CA -0.746 44.436 45.100 0.135 0.000 0.996 318 G HN 0.690 nan 8.290 nan 0.000 0.655 319 L N 0.041 121.405 121.223 0.235 0.000 2.334 319 L HA 0.840 5.180 4.340 -0.000 0.000 0.273 319 L C -0.864 176.309 176.870 0.505 0.000 1.013 319 L CA -0.934 54.109 54.840 0.339 0.000 0.816 319 L CB 2.026 44.239 42.059 0.257 0.000 1.278 319 L HN 0.582 nan 8.230 nan 0.000 0.431 320 F N 1.677 121.841 119.950 0.358 0.000 2.671 320 F HA 0.696 5.223 4.527 -0.000 0.000 0.332 320 F C -0.119 175.785 175.800 0.173 0.000 1.189 320 F CA -0.075 58.066 58.000 0.234 0.000 0.988 320 F CB 1.487 40.489 39.000 0.003 0.000 1.258 320 F HN 0.493 nan 8.300 nan 0.000 0.471 321 G N 4.106 112.282 108.800 -1.040 0.000 2.825 321 G HA2 0.459 4.419 3.960 -0.000 0.000 0.100 321 G HA3 0.459 4.419 3.960 -0.000 0.000 0.100 321 G C -1.368 172.881 174.900 -1.085 0.000 1.195 321 G CA 0.186 44.848 45.100 -0.730 0.000 1.317 321 G HN 1.086 nan 8.290 nan 0.000 0.632 322 F N -0.646 118.756 119.950 -0.912 0.000 2.793 322 F HA 0.752 5.279 4.527 -0.000 0.000 0.316 322 F C -1.558 174.358 175.800 0.193 0.000 1.147 322 F CA -1.140 56.660 58.000 -0.335 0.000 0.930 322 F CB 1.363 40.160 39.000 -0.338 0.000 1.277 322 F HN 0.753 nan 8.300 nan 0.000 0.443 323 H N 2.451 121.815 119.070 0.490 0.000 2.759 323 H HA 0.673 5.229 4.556 -0.000 0.000 0.354 323 H C -2.215 173.399 175.328 0.475 0.000 1.074 323 H CA -0.904 55.342 56.048 0.330 0.000 1.226 323 H CB 2.131 32.068 29.762 0.291 0.000 1.648 323 H HN 0.862 nan 8.280 nan 0.000 0.529 324 F N 2.411 122.206 119.950 -0.257 0.000 2.613 324 F HA 0.676 5.203 4.527 -0.000 0.000 0.314 324 F C -1.860 173.690 175.800 -0.416 0.000 1.075 324 F CA -1.028 56.853 58.000 -0.198 0.000 0.945 324 F CB 1.108 40.135 39.000 0.045 0.000 1.310 324 F HN 0.135 nan 8.300 nan 0.000 0.467 325 V N 2.009 121.876 119.914 -0.078 0.000 2.495 325 V HA 0.945 5.065 4.120 -0.000 0.000 0.298 325 V C -0.161 176.006 176.094 0.121 0.000 1.031 325 V CA -0.186 61.974 62.300 -0.235 0.000 0.871 325 V CB 0.767 32.374 31.823 -0.360 0.000 0.988 325 V HN 1.321 nan 8.190 nan 0.000 0.432 326 A N 3.064 125.965 122.820 0.135 0.000 2.533 326 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 326 A C -1.407 176.289 177.584 0.186 0.000 1.228 326 A CA -0.732 51.424 52.037 0.199 0.000 0.689 326 A CB 1.239 20.375 19.000 0.226 0.000 1.303 326 A HN 0.654 nan 8.150 nan 0.000 0.444 327 D N 1.370 121.848 120.400 0.130 0.000 2.304 327 D HA 0.306 4.946 4.640 -0.000 0.000 0.247 327 D C -1.420 174.933 176.300 0.089 0.000 1.089 327 D CA -1.045 53.027 54.000 0.120 0.000 0.910 327 D CB 1.213 42.062 40.800 0.081 0.000 1.199 327 D HN 0.249 nan 8.370 nan 0.000 0.426 328 P HA -0.149 nan 4.420 nan 0.000 0.219 328 P C 0.975 178.306 177.300 0.051 0.000 1.144 328 P CA 1.003 64.140 63.100 0.062 0.000 0.806 328 P CB 0.377 32.108 31.700 0.052 0.000 0.771 329 L N -0.496 120.754 121.223 0.044 0.000 2.791 329 L HA 0.165 4.505 4.340 -0.000 0.000 0.239 329 L C 1.264 178.147 176.870 0.021 0.000 1.203 329 L CA 0.322 55.179 54.840 0.028 0.000 1.002 329 L CB -0.244 41.827 42.059 0.020 0.000 1.295 329 L HN 0.061 nan 8.230 nan 0.000 0.504 330 S N -3.153 112.568 115.700 0.034 0.000 2.820 330 S HA 0.202 4.671 4.470 -0.000 0.000 0.265 330 S C 1.344 175.972 174.600 0.047 0.000 1.043 330 S CA -0.389 57.822 58.200 0.019 0.000 1.245 330 S CB -0.107 63.092 63.200 -0.002 0.000 1.187 330 S HN 0.220 nan 8.310 nan 0.000 0.673 331 I N 2.236 122.870 120.570 0.107 0.000 2.151 331 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 331 I C 2.449 178.658 176.117 0.153 0.000 1.080 331 I CA 2.068 63.498 61.300 0.217 0.000 1.339 331 I CB -0.724 37.385 38.000 0.182 0.000 1.039 331 I HN 0.294 nan 8.210 nan 0.000 0.409 332 D N 1.443 121.891 120.400 0.080 0.000 2.119 332 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 332 D C 1.835 178.155 176.300 0.033 0.000 0.987 332 D CA 1.969 55.999 54.000 0.050 0.000 0.858 332 D CB -0.114 40.691 40.800 0.009 0.000 1.008 332 D HN 0.233 nan 8.370 nan 0.000 0.450 333 D N -0.456 119.949 120.400 0.007 0.000 2.248 333 D HA -0.289 4.351 4.640 -0.000 0.000 0.189 333 D C 2.035 178.305 176.300 -0.049 0.000 1.011 333 D CA 1.554 55.562 54.000 0.014 0.000 0.868 333 D CB -0.423 40.353 40.800 -0.041 0.000 0.931 333 D HN 0.253 nan 8.370 nan 0.000 0.449 334 M N 0.561 120.062 119.600 -0.165 0.000 2.180 334 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 334 M C 2.231 178.216 176.300 -0.525 0.000 1.071 334 M CA 1.585 56.631 55.300 -0.423 0.000 1.096 334 M CB -0.635 31.603 32.600 -0.604 0.000 1.276 334 M HN 0.051 nan 8.290 nan 0.000 0.426 335 M N 0.036 119.406 119.600 -0.383 0.000 2.308 335 M HA -0.277 4.203 4.480 -0.000 0.000 0.257 335 M C 1.903 178.138 176.300 -0.108 0.000 1.070 335 M CA 2.337 57.572 55.300 -0.108 0.000 1.080 335 M CB -1.393 31.320 32.600 0.188 0.000 1.274 335 M HN 0.497 nan 8.290 nan 0.000 0.434 336 F N 0.570 120.413 119.950 -0.179 0.000 2.063 336 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 336 F C 2.346 178.006 175.800 -0.232 0.000 1.109 336 F CA 2.038 59.934 58.000 -0.173 0.000 1.212 336 F CB -1.401 37.511 39.000 -0.148 0.000 0.973 336 F HN 0.391 nan 8.300 nan 0.000 0.480 337 C N 0.689 119.628 119.300 -0.602 0.000 2.398 337 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 337 C C 3.118 177.709 174.990 -0.665 0.000 1.222 337 C CA 1.257 59.844 59.018 -0.718 0.000 1.746 337 C CB -1.948 25.488 27.740 -0.506 0.000 2.039 337 C HN 0.704 nan 8.230 nan 0.000 0.470 338 A N 0.140 122.545 122.820 -0.691 0.000 1.829 338 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 338 A C 2.026 179.213 177.584 -0.661 0.000 1.207 338 A CA 1.881 53.389 52.037 -0.883 0.000 0.622 338 A CB -1.066 17.205 19.000 -1.215 0.000 0.846 338 A HN 0.712 nan 8.150 nan 0.000 0.447 339 Q N -0.872 118.670 119.800 -0.430 0.000 2.315 339 Q HA -0.226 4.114 4.340 -0.000 0.000 0.213 339 Q C 1.972 177.922 176.000 -0.082 0.000 0.994 339 Q CA 1.294 57.020 55.803 -0.129 0.000 0.906 339 Q CB -0.497 28.256 28.738 0.025 0.000 0.918 339 Q HN 0.757 nan 8.270 nan 0.000 0.427 340 G N 0.610 109.236 108.800 -0.291 0.000 2.395 340 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 340 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 340 G C 1.242 176.029 174.900 -0.189 0.000 1.177 340 G CA 0.177 45.105 45.100 -0.286 0.000 0.794 340 G HN 0.167 nan 8.290 nan 0.000 0.532 341 E N 0.141 120.185 120.200 -0.261 0.000 2.153 341 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 341 E C 2.064 178.676 176.600 0.021 0.000 0.988 341 E CA 0.449 56.742 56.400 -0.179 0.000 0.811 341 E CB -0.260 29.261 29.700 -0.299 0.000 0.746 341 E HN 0.546 nan 8.360 nan 0.000 0.466 342 W N 0.751 121.942 121.300 -0.182 0.000 2.354 342 W HA -0.102 4.558 4.660 -0.000 0.000 0.315 342 W C 2.172 178.690 176.519 -0.001 0.000 1.206 342 W CA 0.821 58.131 57.345 -0.058 0.000 1.290 342 W CB -0.699 28.764 29.460 0.005 0.000 1.152 342 W HN 0.067 nan 8.180 nan 0.000 0.489 343 M N -0.300 119.437 119.600 0.227 0.000 2.082 343 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 343 M C 2.139 178.492 176.300 0.089 0.000 1.071 343 M CA 1.840 57.232 55.300 0.153 0.000 1.103 343 M CB -1.914 30.742 32.600 0.093 0.000 1.307 343 M HN 0.034 nan 8.290 nan 0.000 0.409 344 R N 0.216 120.728 120.500 0.021 0.000 2.159 344 R HA -0.230 4.110 4.340 -0.000 0.000 0.252 344 R C 2.239 178.550 176.300 0.018 0.000 1.144 344 R CA 1.978 58.071 56.100 -0.012 0.000 0.961 344 R CB -0.564 29.707 30.300 -0.049 0.000 0.877 344 R HN 0.321 nan 8.270 nan 0.000 0.444 345 L N -0.495 120.756 121.223 0.045 0.000 1.978 345 L HA -0.354 3.986 4.340 -0.000 0.000 0.218 345 L C 2.623 179.516 176.870 0.038 0.000 1.075 345 L CA 1.913 56.780 54.840 0.046 0.000 0.767 345 L CB -0.479 41.622 42.059 0.069 0.000 0.890 345 L HN 0.434 nan 8.230 nan 0.000 0.434 346 C N -1.302 118.033 119.300 0.059 0.000 2.449 346 C HA -0.062 4.397 4.460 -0.000 0.000 0.283 346 C C 2.530 177.547 174.990 0.045 0.000 1.453 346 C CA 1.173 60.227 59.018 0.061 0.000 1.779 346 C CB -1.502 26.324 27.740 0.143 0.000 1.779 346 C HN 0.734 nan 8.230 nan 0.000 0.546 347 T N -3.126 111.455 114.554 0.046 0.000 2.989 347 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 347 T C 0.942 175.645 174.700 0.005 0.000 0.981 347 T CA 0.874 62.992 62.100 0.030 0.000 0.980 347 T CB -0.143 68.749 68.868 0.039 0.000 1.133 347 T HN 0.457 nan 8.240 nan 0.000 0.489 348 S N 0.902 116.599 115.700 -0.005 0.000 2.949 348 S HA 0.285 4.755 4.470 -0.000 0.000 0.246 348 S C -0.199 174.394 174.600 -0.012 0.000 0.899 348 S CA -0.569 57.623 58.200 -0.014 0.000 1.091 348 S CB -0.263 62.918 63.200 -0.032 0.000 1.199 348 S HN 0.227 nan 8.310 nan 0.000 0.507 349 T N 4.139 118.692 114.554 -0.003 0.000 2.853 349 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 349 T C 0.723 175.423 174.700 -0.000 0.000 0.978 349 T CA 0.340 62.440 62.100 -0.000 0.000 1.152 349 T CB 0.731 69.604 68.868 0.009 0.000 0.914 349 T HN 0.688 nan 8.240 nan 0.000 0.539 350 T N 0.930 115.483 114.554 -0.002 0.000 2.927 350 T HA 0.337 4.687 4.350 -0.000 0.000 0.281 350 T C 1.198 175.900 174.700 0.005 0.000 0.998 350 T CA -1.029 61.071 62.100 -0.001 0.000 1.019 350 T CB 1.143 70.008 68.868 -0.005 0.000 1.061 350 T HN 0.371 nan 8.240 nan 0.000 0.518 351 E N 0.761 120.965 120.200 0.006 0.000 2.204 351 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 351 E C 2.239 178.845 176.600 0.011 0.000 0.990 351 E CA 0.957 57.363 56.400 0.010 0.000 0.821 351 E CB -0.397 29.309 29.700 0.010 0.000 0.750 351 E HN 0.665 nan 8.360 nan 0.000 0.477 352 S N 0.921 116.625 115.700 0.007 0.000 2.345 352 S HA -0.091 4.379 4.470 -0.000 0.000 0.219 352 S C 1.811 176.416 174.600 0.009 0.000 1.031 352 S CA 0.596 58.800 58.200 0.007 0.000 0.984 352 S CB -0.124 63.078 63.200 0.002 0.000 0.874 352 S HN 0.296 nan 8.310 nan 0.000 0.451 353 E N 0.723 120.926 120.200 0.005 0.000 2.114 353 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 353 E C 2.271 178.880 176.600 0.014 0.000 1.008 353 E CA 1.839 58.242 56.400 0.005 0.000 0.810 353 E CB -0.417 29.283 29.700 0.001 0.000 0.739 353 E HN 0.563 nan 8.360 nan 0.000 0.456 354 V N -0.888 119.037 119.914 0.018 0.000 2.488 354 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 354 V C 2.281 178.395 176.094 0.032 0.000 1.046 354 V CA 1.599 63.915 62.300 0.027 0.000 1.053 354 V CB -0.507 31.332 31.823 0.027 0.000 0.679 354 V HN 0.072 nan 8.190 nan 0.000 0.458 355 K N 0.710 121.126 120.400 0.026 0.000 2.044 355 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 355 K C 2.571 179.191 176.600 0.033 0.000 1.049 355 K CA 2.289 58.593 56.287 0.028 0.000 0.927 355 K CB -0.300 32.213 32.500 0.021 0.000 0.713 355 K HN 0.524 nan 8.250 nan 0.000 0.443 356 R N 0.186 120.705 120.500 0.031 0.000 2.070 356 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 356 R C 2.214 178.553 176.300 0.065 0.000 1.137 356 R CA 1.452 57.576 56.100 0.040 0.000 0.945 356 R CB -0.468 29.850 30.300 0.029 0.000 0.845 356 R HN 0.282 nan 8.270 nan 0.000 0.430 357 A N 1.631 124.482 122.820 0.052 0.000 1.884 357 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 357 A C 2.075 179.726 177.584 0.111 0.000 1.197 357 A CA 2.183 54.261 52.037 0.069 0.000 0.637 357 A CB -0.571 18.459 19.000 0.050 0.000 0.827 357 A HN 0.443 nan 8.150 nan 0.000 0.450 358 K N -0.556 119.891 120.400 0.079 0.000 1.977 358 K HA -0.201 4.119 4.320 -0.000 0.000 0.218 358 K C 1.863 178.505 176.600 0.069 0.000 1.051 358 K CA 1.611 57.941 56.287 0.072 0.000 0.953 358 K CB -0.413 32.121 32.500 0.057 0.000 0.727 358 K HN 0.459 nan 8.250 nan 0.000 0.445 359 N N 0.453 119.182 118.700 0.049 0.000 2.182 359 N HA -0.240 4.500 4.740 -0.000 0.000 0.192 359 N C 1.774 177.297 175.510 0.022 0.000 1.007 359 N CA 1.617 54.673 53.050 0.010 0.000 0.873 359 N CB -0.501 37.984 38.487 -0.002 0.000 0.998 359 N HN 0.395 nan 8.380 nan 0.000 0.436 360 H N 0.344 119.410 119.070 -0.007 0.000 2.276 360 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 360 H C 2.095 177.420 175.328 -0.005 0.000 1.073 360 H CA 1.253 57.301 56.048 -0.000 0.000 1.311 360 H CB -0.477 29.298 29.762 0.021 0.000 1.379 360 H HN 0.054 nan 8.280 nan 0.000 0.494 361 L N 0.997 122.296 121.223 0.126 0.000 2.013 361 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 361 L C 2.555 179.386 176.870 -0.065 0.000 1.073 361 L CA 2.054 56.915 54.840 0.036 0.000 0.753 361 L CB -0.962 41.135 42.059 0.063 0.000 0.890 361 L HN 0.271 nan 8.230 nan 0.000 0.432 362 R N -0.237 120.246 120.500 -0.028 0.000 2.122 362 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 362 R C 2.550 178.827 176.300 -0.038 0.000 1.129 362 R CA 2.440 58.536 56.100 -0.008 0.000 0.925 362 R CB -0.735 29.565 30.300 -0.000 0.000 0.850 362 R HN 0.692 nan 8.270 nan 0.000 0.431 363 S N -0.745 114.895 115.700 -0.101 0.000 2.474 363 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 363 S C 1.948 176.472 174.600 -0.126 0.000 0.997 363 S CA 0.728 58.865 58.200 -0.106 0.000 0.949 363 S CB 0.004 63.123 63.200 -0.135 0.000 0.766 363 S HN 0.469 nan 8.310 nan 0.000 0.517 364 A N 2.986 125.694 122.820 -0.186 0.000 1.897 364 A HA 0.139 4.459 4.320 -0.000 0.000 0.215 364 A C 2.354 179.878 177.584 -0.100 0.000 1.181 364 A CA 1.359 53.291 52.037 -0.176 0.000 0.620 364 A CB -0.775 18.093 19.000 -0.220 0.000 0.821 364 A HN 0.758 nan 8.150 nan 0.000 0.443 365 M N -0.647 118.895 119.600 -0.097 0.000 2.229 365 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 365 M C 1.617 177.916 176.300 -0.001 0.000 1.063 365 M CA 1.979 57.234 55.300 -0.075 0.000 1.114 365 M CB -0.457 32.066 32.600 -0.129 0.000 1.387 365 M HN 0.064 nan 8.290 nan 0.000 0.420 366 V N 1.783 121.703 119.914 0.011 0.000 2.427 366 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 366 V C 2.794 178.899 176.094 0.019 0.000 1.051 366 V CA 1.898 64.223 62.300 0.041 0.000 1.048 366 V CB -0.926 30.932 31.823 0.057 0.000 0.666 366 V HN 0.700 nan 8.190 nan 0.000 0.456 367 A N -1.472 121.344 122.820 -0.007 0.000 2.235 367 A HA -0.075 4.245 4.320 -0.000 0.000 0.208 367 A C 2.002 179.587 177.584 0.001 0.000 1.172 367 A CA 0.540 52.573 52.037 -0.007 0.000 0.786 367 A CB -0.232 18.752 19.000 -0.026 0.000 0.804 367 A HN 0.524 nan 8.150 nan 0.000 0.479 368 Q N -0.567 119.236 119.800 0.004 0.000 2.331 368 Q HA 0.116 4.456 4.340 -0.000 0.000 0.203 368 Q C 0.284 176.293 176.000 0.015 0.000 0.944 368 Q CA 0.706 56.516 55.803 0.012 0.000 0.892 368 Q CB 0.079 28.828 28.738 0.019 0.000 0.983 368 Q HN 0.668 nan 8.270 nan 0.000 0.482 369 L N 1.074 122.308 121.223 0.018 0.000 2.959 369 L HA 0.316 4.656 4.340 -0.000 0.000 0.236 369 L C -0.578 176.304 176.870 0.020 0.000 1.296 369 L CA -0.315 54.534 54.840 0.014 0.000 1.047 369 L CB 0.409 42.477 42.059 0.015 0.000 1.395 369 L HN -0.208 nan 8.230 nan 0.000 0.492 370 D N 1.703 122.117 120.400 0.023 0.000 2.485 370 D HA 0.577 5.216 4.640 -0.000 0.000 0.256 370 D C 0.401 176.722 176.300 0.035 0.000 1.141 370 D CA 0.438 54.453 54.000 0.026 0.000 0.942 370 D CB 0.936 41.749 40.800 0.021 0.000 1.003 370 D HN 0.481 nan 8.370 nan 0.000 0.507 371 G N 0.665 109.486 108.800 0.036 0.000 2.408 371 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.682 371 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.682 371 G C 0.927 175.859 174.900 0.053 0.000 1.303 371 G CA -0.076 45.053 45.100 0.048 0.000 0.966 371 G HN 0.268 nan 8.290 nan 0.000 0.560 372 T N -3.175 111.420 114.554 0.068 0.000 2.770 372 T HA 0.006 4.356 4.350 -0.000 0.000 0.258 372 T C 2.368 177.129 174.700 0.103 0.000 1.039 372 T CA 2.756 64.903 62.100 0.078 0.000 1.143 372 T CB -0.828 68.091 68.868 0.085 0.000 0.866 372 T HN 0.879 nan 8.240 nan 0.000 0.428 373 T N 3.577 118.214 114.554 0.138 0.000 2.607 373 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 373 T C -0.255 174.499 174.700 0.092 0.000 1.049 373 T CA 1.898 64.096 62.100 0.163 0.000 1.162 373 T CB -1.409 67.596 68.868 0.228 0.000 0.863 373 T HN 0.483 nan 8.240 nan 0.000 0.424 374 P HA 0.011 nan 4.420 nan 0.000 0.218 374 P C 1.629 178.922 177.300 -0.012 0.000 1.149 374 P CA 0.801 63.919 63.100 0.030 0.000 0.817 374 P CB -0.242 31.480 31.700 0.037 0.000 0.785 375 V N 0.371 120.284 119.914 -0.001 0.000 2.295 375 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 375 V C 3.051 179.097 176.094 -0.080 0.000 1.049 375 V CA 2.019 64.297 62.300 -0.037 0.000 1.024 375 V CB -1.601 30.216 31.823 -0.009 0.000 0.648 375 V HN 0.247 nan 8.190 nan 0.000 0.447 376 C N 0.523 119.811 119.300 -0.020 0.000 2.413 376 C HA -0.220 4.240 4.460 -0.000 0.000 0.278 376 C C 2.936 177.727 174.990 -0.332 0.000 1.224 376 C CA 1.980 60.991 59.018 -0.012 0.000 1.732 376 C CB -0.809 27.066 27.740 0.224 0.000 2.050 376 C HN 0.737 nan 8.230 nan 0.000 0.463 377 E N 0.171 120.182 120.200 -0.316 0.000 2.147 377 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 377 E C 1.992 178.246 176.600 -0.578 0.000 1.005 377 E CA 2.620 58.648 56.400 -0.619 0.000 0.810 377 E CB -0.555 29.078 29.700 -0.112 0.000 0.736 377 E HN 0.679 nan 8.360 nan 0.000 0.460 378 T N 0.130 114.482 114.554 -0.337 0.000 2.788 378 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 378 T C 1.805 176.243 174.700 -0.437 0.000 1.044 378 T CA 1.404 63.319 62.100 -0.309 0.000 1.139 378 T CB -0.194 68.507 68.868 -0.279 0.000 0.867 378 T HN 0.182 nan 8.240 nan 0.000 0.454 379 I N 0.754 121.078 120.570 -0.409 0.000 2.193 379 I HA -0.022 4.148 4.170 -0.000 0.000 0.240 379 I C 2.921 178.848 176.117 -0.317 0.000 1.084 379 I CA 1.093 62.214 61.300 -0.298 0.000 1.365 379 I CB -0.845 37.048 38.000 -0.178 0.000 1.064 379 I HN 0.287 nan 8.210 nan 0.000 0.410 380 G N 0.422 108.831 108.800 -0.652 0.000 2.529 380 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 380 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 380 G C 1.758 176.345 174.900 -0.522 0.000 1.177 380 G CA 1.318 45.964 45.100 -0.756 0.000 0.773 380 G HN 0.364 nan 8.290 nan 0.000 0.573 381 S N -0.538 114.800 115.700 -0.603 0.000 2.368 381 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 381 S C 1.914 176.428 174.600 -0.143 0.000 1.029 381 S CA 0.922 58.948 58.200 -0.290 0.000 0.988 381 S CB -0.475 62.609 63.200 -0.194 0.000 0.838 381 S HN 0.571 nan 8.310 nan 0.000 0.462 382 H N 1.105 120.061 119.070 -0.189 0.000 2.251 382 H HA -0.077 4.479 4.556 -0.000 0.000 0.294 382 H C 2.191 177.479 175.328 -0.066 0.000 1.078 382 H CA 1.647 57.670 56.048 -0.041 0.000 1.246 382 H CB -0.340 29.403 29.762 -0.032 0.000 1.358 382 H HN 0.241 nan 8.280 nan 0.000 0.488 383 L N 0.137 121.398 121.223 0.062 0.000 2.013 383 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 383 L C 2.686 179.545 176.870 -0.018 0.000 1.073 383 L CA 0.811 55.663 54.840 0.020 0.000 0.753 383 L CB -0.411 41.661 42.059 0.022 0.000 0.890 383 L HN 0.219 nan 8.230 nan 0.000 0.432 384 L N -0.377 120.822 121.223 -0.041 0.000 2.191 384 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 384 L C 2.037 178.833 176.870 -0.124 0.000 1.103 384 L CA 1.737 56.554 54.840 -0.038 0.000 0.769 384 L CB -0.614 41.450 42.059 0.009 0.000 0.908 384 L HN 0.297 nan 8.230 nan 0.000 0.438 385 N N -2.463 116.058 118.700 -0.298 0.000 2.607 385 N HA -0.024 4.716 4.740 -0.000 0.000 0.207 385 N C 1.647 176.865 175.510 -0.487 0.000 1.040 385 N CA 0.893 53.599 53.050 -0.573 0.000 0.947 385 N CB -0.167 37.488 38.487 -1.387 0.000 1.293 385 N HN 0.254 nan 8.380 nan 0.000 0.446 386 Y N 0.726 120.851 120.300 -0.292 0.000 2.475 386 Y HA 0.211 4.761 4.550 -0.000 0.000 0.289 386 Y C 1.646 177.474 175.900 -0.120 0.000 1.121 386 Y CA 0.746 58.727 58.100 -0.199 0.000 1.257 386 Y CB -0.158 38.111 38.460 -0.318 0.000 1.026 386 Y HN 0.235 nan 8.280 nan 0.000 0.555 387 G N 0.562 109.375 108.800 0.022 0.000 2.132 387 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 387 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 387 G C 0.263 175.175 174.900 0.021 0.000 0.989 387 G CA 0.333 45.445 45.100 0.020 0.000 0.676 387 G HN 0.503 nan 8.290 nan 0.000 0.522 388 R N -2.959 117.557 120.500 0.026 0.000 3.400 388 R HA 0.594 4.934 4.340 -0.000 0.000 0.267 388 R C -1.340 174.981 176.300 0.035 0.000 0.924 388 R CA -0.985 55.120 56.100 0.010 0.000 0.787 388 R CB 0.267 30.554 30.300 -0.022 0.000 1.658 388 R HN 0.409 nan 8.270 nan 0.000 0.443 389 R N 1.089 121.595 120.500 0.010 0.000 2.494 389 R HA 0.567 4.907 4.340 -0.000 0.000 0.305 389 R C -0.984 175.301 176.300 -0.025 0.000 0.959 389 R CA -0.563 55.583 56.100 0.077 0.000 0.864 389 R CB 1.116 31.407 30.300 -0.014 0.000 1.159 389 R HN 0.612 nan 8.270 nan 0.000 0.446 390 I N 4.513 125.109 120.570 0.042 0.000 2.306 390 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 390 I C 0.095 176.028 176.117 -0.306 0.000 1.036 390 I CA -0.628 60.434 61.300 -0.397 0.000 1.221 390 I CB 1.455 38.778 38.000 -1.129 0.000 1.385 390 I HN 0.787 nan 8.210 nan 0.000 0.472 391 S N 6.291 121.845 115.700 -0.243 0.000 2.572 391 S HA 0.227 4.697 4.470 -0.000 0.000 0.279 391 S C 1.270 175.825 174.600 -0.075 0.000 1.341 391 S CA -0.751 57.369 58.200 -0.133 0.000 1.043 391 S CB 1.219 64.356 63.200 -0.106 0.000 0.887 391 S HN 0.549 nan 8.310 nan 0.000 0.516 392 L N 0.888 122.130 121.223 0.033 0.000 2.187 392 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 392 L C 2.787 179.708 176.870 0.085 0.000 1.100 392 L CA 1.982 56.907 54.840 0.141 0.000 0.765 392 L CB -0.882 41.242 42.059 0.110 0.000 0.904 392 L HN 0.940 nan 8.230 nan 0.000 0.437 393 E N 0.659 120.857 120.200 -0.004 0.000 2.153 393 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 393 E C 2.024 178.621 176.600 -0.005 0.000 0.988 393 E CA 1.436 57.816 56.400 -0.033 0.000 0.811 393 E CB 0.165 29.829 29.700 -0.059 0.000 0.746 393 E HN 0.554 nan 8.360 nan 0.000 0.466 394 E N -0.251 119.933 120.200 -0.027 0.000 2.024 394 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 394 E C 1.853 178.506 176.600 0.089 0.000 0.974 394 E CA 0.686 57.059 56.400 -0.045 0.000 0.810 394 E CB -0.445 29.141 29.700 -0.191 0.000 0.775 394 E HN 0.409 nan 8.360 nan 0.000 0.453 395 W N 1.929 123.220 121.300 -0.014 0.000 2.290 395 W HA -0.299 4.361 4.660 -0.000 0.000 0.323 395 W C 2.376 178.912 176.519 0.029 0.000 1.260 395 W CA 0.986 58.334 57.345 0.005 0.000 1.266 395 W CB -0.239 29.234 29.460 0.022 0.000 1.149 395 W HN 0.353 nan 8.180 nan 0.000 0.482 396 D N -0.394 120.188 120.400 0.304 0.000 2.104 396 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 396 D C 2.145 178.540 176.300 0.158 0.000 0.994 396 D CA 1.948 56.071 54.000 0.205 0.000 0.830 396 D CB -0.434 40.460 40.800 0.156 0.000 0.959 396 D HN 0.087 nan 8.370 nan 0.000 0.452 397 S N -0.062 115.710 115.700 0.120 0.000 2.370 397 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 397 S C 2.100 176.764 174.600 0.106 0.000 1.033 397 S CA 1.015 59.268 58.200 0.089 0.000 1.011 397 S CB -0.192 63.040 63.200 0.052 0.000 0.852 397 S HN 0.261 nan 8.310 nan 0.000 0.457 398 R N 0.021 120.610 120.500 0.148 0.000 2.152 398 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 398 R C 2.116 178.501 176.300 0.141 0.000 1.117 398 R CA 1.552 57.749 56.100 0.162 0.000 0.981 398 R CB -0.318 30.139 30.300 0.262 0.000 0.870 398 R HN 0.510 nan 8.270 nan 0.000 0.451 399 I N -0.496 120.158 120.570 0.140 0.000 2.339 399 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 399 I C 1.878 178.048 176.117 0.088 0.000 1.096 399 I CA 0.776 62.138 61.300 0.103 0.000 1.408 399 I CB -0.126 37.932 38.000 0.098 0.000 1.092 399 I HN 0.016 nan 8.210 nan 0.000 0.423 400 S N 1.155 116.911 115.700 0.093 0.000 2.440 400 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 400 S C 2.147 176.784 174.600 0.063 0.000 1.014 400 S CA 1.325 59.572 58.200 0.078 0.000 0.980 400 S CB -0.320 62.928 63.200 0.080 0.000 0.775 400 S HN 0.543 nan 8.310 nan 0.000 0.499 401 A N 1.111 123.970 122.820 0.065 0.000 1.897 401 A HA 0.105 4.424 4.320 -0.000 0.000 0.215 401 A C 1.102 178.714 177.584 0.047 0.000 1.181 401 A CA 0.508 52.577 52.037 0.054 0.000 0.620 401 A CB -0.498 18.537 19.000 0.058 0.000 0.821 401 A HN 0.291 nan 8.150 nan 0.000 0.443 402 V N 2.409 122.353 119.914 0.051 0.000 2.540 402 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 402 V C -0.190 175.926 176.094 0.036 0.000 1.024 402 V CA 0.382 62.708 62.300 0.042 0.000 1.105 402 V CB 0.138 31.989 31.823 0.045 0.000 0.938 402 V HN 0.761 nan 8.190 nan 0.000 0.482 403 D N 3.078 123.495 120.400 0.029 0.000 2.592 403 D HA 0.692 5.332 4.640 -0.000 0.000 0.263 403 D C 0.704 177.016 176.300 0.019 0.000 1.132 403 D CA -0.103 53.911 54.000 0.024 0.000 0.996 403 D CB 1.451 42.264 40.800 0.021 0.000 1.442 403 D HN 0.466 nan 8.370 nan 0.000 0.486 404 A N 0.674 123.504 122.820 0.016 0.000 1.877 404 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 404 A C 2.073 179.662 177.584 0.009 0.000 1.301 404 A CA 3.333 55.377 52.037 0.012 0.000 0.699 404 A CB -1.248 17.757 19.000 0.009 0.000 0.844 404 A HN 0.727 nan 8.150 nan 0.000 0.464 405 R N -0.961 119.543 120.500 0.007 0.000 2.227 405 R HA -0.281 4.059 4.340 -0.000 0.000 0.259 405 R C 2.166 178.468 176.300 0.004 0.000 1.139 405 R CA 2.757 58.859 56.100 0.004 0.000 0.969 405 R CB -0.683 29.619 30.300 0.005 0.000 0.903 405 R HN 0.611 nan 8.270 nan 0.000 0.452 406 M N -0.825 118.780 119.600 0.008 0.000 2.082 406 M HA -0.210 4.270 4.480 -0.000 0.000 0.258 406 M C 1.963 178.265 176.300 0.003 0.000 1.071 406 M CA 2.238 57.543 55.300 0.009 0.000 1.103 406 M CB -0.224 32.385 32.600 0.016 0.000 1.307 406 M HN 0.143 nan 8.290 nan 0.000 0.409 407 V N 0.470 120.386 119.914 0.004 0.000 2.231 407 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 407 V C 2.313 178.404 176.094 -0.005 0.000 1.054 407 V CA 2.387 64.686 62.300 -0.001 0.000 1.015 407 V CB -1.002 30.827 31.823 0.009 0.000 0.638 407 V HN 0.487 nan 8.190 nan 0.000 0.444 408 R N 0.080 120.579 120.500 -0.001 0.000 2.140 408 R HA -0.228 4.112 4.340 -0.000 0.000 0.250 408 R C 2.050 178.342 176.300 -0.013 0.000 1.150 408 R CA 2.070 58.168 56.100 -0.004 0.000 0.966 408 R CB -0.662 29.636 30.300 -0.004 0.000 0.869 408 R HN 0.628 nan 8.270 nan 0.000 0.445 409 D N -0.134 120.258 120.400 -0.013 0.000 2.149 409 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 409 D C 2.063 178.359 176.300 -0.006 0.000 0.972 409 D CA 0.973 54.963 54.000 -0.018 0.000 0.835 409 D CB -0.069 40.722 40.800 -0.014 0.000 0.966 409 D HN 0.057 nan 8.370 nan 0.000 0.476 410 V N 1.170 121.087 119.914 0.006 0.000 2.270 410 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 410 V C 2.831 178.950 176.094 0.042 0.000 1.043 410 V CA 1.250 63.574 62.300 0.041 0.000 1.014 410 V CB -0.755 31.060 31.823 -0.013 0.000 0.645 410 V HN 0.255 nan 8.190 nan 0.000 0.447 411 C N -0.034 119.245 119.300 -0.034 0.000 2.401 411 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 411 C C 3.185 178.164 174.990 -0.019 0.000 1.233 411 C CA 1.554 60.529 59.018 -0.070 0.000 1.753 411 C CB -1.199 26.508 27.740 -0.056 0.000 2.029 411 C HN 0.612 nan 8.230 nan 0.000 0.478 412 S N 0.196 115.900 115.700 0.006 0.000 2.348 412 S HA -0.225 4.245 4.470 -0.000 0.000 0.221 412 S C 1.916 176.523 174.600 0.011 0.000 1.033 412 S CA 1.629 59.846 58.200 0.029 0.000 1.010 412 S CB -0.397 62.769 63.200 -0.058 0.000 0.891 412 S HN 0.691 nan 8.310 nan 0.000 0.442 413 K N -0.338 120.046 120.400 -0.027 0.000 2.127 413 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 413 K C 1.434 177.880 176.600 -0.257 0.000 1.047 413 K CA 1.708 57.926 56.287 -0.116 0.000 0.927 413 K CB -0.172 32.277 32.500 -0.084 0.000 0.716 413 K HN 0.431 nan 8.250 nan 0.000 0.450 414 Y N -0.875 119.326 120.300 -0.166 0.000 2.507 414 Y HA 0.198 4.748 4.550 -0.000 0.000 0.263 414 Y C 1.653 177.426 175.900 -0.211 0.000 1.093 414 Y CA 0.030 57.997 58.100 -0.221 0.000 1.285 414 Y CB 0.502 38.743 38.460 -0.365 0.000 1.115 414 Y HN -0.023 nan 8.280 nan 0.000 0.533 415 I N -2.331 118.203 120.570 -0.060 0.000 2.900 415 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 415 I C 0.251 176.367 176.117 -0.002 0.000 1.102 415 I CA -0.107 61.110 61.300 -0.139 0.000 1.457 415 I CB -0.287 37.518 38.000 -0.325 0.000 1.285 415 I HN -0.132 nan 8.210 nan 0.000 0.459 416 Y N 4.192 124.467 120.300 -0.042 0.000 2.887 416 Y HA -0.228 4.322 4.550 -0.000 0.000 0.350 416 Y C 0.555 176.474 175.900 0.033 0.000 1.294 416 Y CA 0.668 58.787 58.100 0.032 0.000 1.622 416 Y CB -0.398 38.081 38.460 0.032 0.000 1.201 416 Y HN 0.230 nan 8.280 nan 0.000 0.546 417 D N 3.062 123.298 120.400 -0.274 0.000 2.697 417 D HA -0.214 4.426 4.640 -0.000 0.000 0.238 417 D C -1.176 175.105 176.300 -0.031 0.000 1.152 417 D CA 0.691 54.592 54.000 -0.165 0.000 0.666 417 D CB -0.507 40.194 40.800 -0.165 0.000 1.037 417 D HN 0.333 nan 8.370 nan 0.000 0.423 418 K N 0.268 120.673 120.400 0.009 0.000 2.270 418 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 418 K C -0.050 176.612 176.600 0.103 0.000 0.936 418 K CA -0.612 55.698 56.287 0.039 0.000 0.809 418 K CB 1.563 34.070 32.500 0.011 0.000 1.131 418 K HN 0.150 nan 8.250 nan 0.000 0.427 419 C N 4.865 124.254 119.300 0.147 0.000 2.651 419 C HA 0.209 4.669 4.460 -0.000 0.000 0.410 419 C C -1.362 173.831 174.990 0.338 0.000 1.372 419 C CA -0.893 58.270 59.018 0.242 0.000 1.707 419 C CB -0.716 27.183 27.740 0.266 0.000 2.501 419 C HN 0.525 nan 8.230 nan 0.000 0.598 420 P HA 0.501 nan 4.420 nan 0.000 0.283 420 P C -1.075 176.457 177.300 0.387 0.000 1.278 420 P CA -0.293 63.030 63.100 0.372 0.000 0.834 420 P CB 1.251 33.110 31.700 0.265 0.000 1.150 421 A N 1.315 124.313 122.820 0.297 0.000 2.292 421 A HA 0.623 4.943 4.320 -0.000 0.000 0.319 421 A C -0.972 176.663 177.584 0.085 0.000 1.206 421 A CA -0.530 51.554 52.037 0.079 0.000 0.835 421 A CB 0.112 19.058 19.000 -0.089 0.000 1.164 421 A HN 0.527 nan 8.150 nan 0.000 0.505 422 L N 2.103 123.360 121.223 0.057 0.000 2.408 422 L HA 0.840 5.179 4.340 -0.000 0.000 0.268 422 L C -0.290 176.567 176.870 -0.021 0.000 0.986 422 L CA -0.030 54.827 54.840 0.029 0.000 0.820 422 L CB 1.955 44.082 42.059 0.113 0.000 1.303 422 L HN 0.965 nan 8.230 nan 0.000 0.411 423 A N 3.953 126.747 122.820 -0.043 0.000 2.375 423 A HA 0.956 5.276 4.320 -0.000 0.000 0.295 423 A C -1.221 176.349 177.584 -0.023 0.000 1.066 423 A CA 0.051 52.074 52.037 -0.023 0.000 0.722 423 A CB 1.361 20.370 19.000 0.015 0.000 1.206 423 A HN 1.102 nan 8.150 nan 0.000 0.435 424 A N 1.488 124.304 122.820 -0.008 0.000 2.401 424 A HA 0.863 5.183 4.320 -0.000 0.000 0.310 424 A C -1.063 176.550 177.584 0.048 0.000 1.075 424 A CA -0.608 51.425 52.037 -0.006 0.000 0.746 424 A CB 1.645 20.631 19.000 -0.023 0.000 1.277 424 A HN 1.488 nan 8.150 nan 0.000 0.425 425 V N 1.066 121.022 119.914 0.070 0.000 2.777 425 V HA 0.826 4.945 4.120 -0.000 0.000 0.306 425 V C 0.565 176.719 176.094 0.100 0.000 1.112 425 V CA 0.506 62.865 62.300 0.100 0.000 0.917 425 V CB 1.017 32.909 31.823 0.115 0.000 1.018 425 V HN 2.349 nan 8.190 nan 0.000 0.426 426 G N 5.725 114.574 108.800 0.080 0.000 2.250 426 G HA2 0.027 3.986 3.960 -0.000 0.000 0.196 426 G HA3 0.027 3.986 3.960 -0.000 0.000 0.196 426 G C -2.835 172.099 174.900 0.056 0.000 1.308 426 G CA 0.022 45.170 45.100 0.080 0.000 1.207 426 G HN 0.550 nan 8.290 nan 0.000 0.505 427 P HA 0.267 nan 4.420 nan 0.000 0.227 427 P C 0.989 178.315 177.300 0.042 0.000 1.801 427 P CA -0.164 62.963 63.100 0.045 0.000 0.971 427 P CB -0.906 30.823 31.700 0.048 0.000 1.653 428 I N -2.442 118.152 120.570 0.039 0.000 2.624 428 I HA 0.136 4.306 4.170 -0.000 0.000 0.277 428 I C 1.052 177.186 176.117 0.027 0.000 1.011 428 I CA 0.152 61.472 61.300 0.033 0.000 2.219 428 I CB -0.642 37.373 38.000 0.025 0.000 1.499 428 I HN -0.038 nan 8.210 nan 0.000 0.955 429 E N 1.732 121.948 120.200 0.027 0.000 2.216 429 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 429 E C 2.018 178.630 176.600 0.021 0.000 0.973 429 E CA 0.257 56.669 56.400 0.020 0.000 0.851 429 E CB 0.096 29.806 29.700 0.016 0.000 0.804 429 E HN 0.772 nan 8.360 nan 0.000 0.477 430 Q N 0.347 120.162 119.800 0.026 0.000 2.170 430 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 430 Q C 0.314 176.331 176.000 0.027 0.000 0.976 430 Q CA 0.540 56.357 55.803 0.023 0.000 0.858 430 Q CB 0.059 28.814 28.738 0.028 0.000 0.907 430 Q HN 0.199 nan 8.270 nan 0.000 0.433 431 L N 0.692 121.940 121.223 0.041 0.000 2.276 431 L HA 0.277 4.616 4.340 -0.000 0.000 0.286 431 L C -0.595 176.295 176.870 0.033 0.000 1.061 431 L CA 0.254 55.123 54.840 0.048 0.000 0.807 431 L CB 1.424 43.525 42.059 0.070 0.000 1.177 431 L HN 0.107 nan 8.230 nan 0.000 0.429 432 L N 4.002 125.240 121.223 0.026 0.000 3.573 432 L HA 0.521 4.861 4.340 -0.000 0.000 0.335 432 L C -1.285 175.603 176.870 0.031 0.000 1.321 432 L CA 0.150 55.005 54.840 0.024 0.000 1.009 432 L CB 0.263 42.330 42.059 0.015 0.000 1.417 432 L HN 0.797 nan 8.230 nan 0.000 0.619 433 D N -2.345 118.077 120.400 0.037 0.000 2.764 433 D HA 0.131 4.771 4.640 -0.000 0.000 0.227 433 D C 0.400 176.741 176.300 0.068 0.000 1.347 433 D CA -0.443 53.590 54.000 0.054 0.000 0.953 433 D CB 1.003 41.821 40.800 0.031 0.000 1.476 433 D HN 0.008 nan 8.370 nan 0.000 0.585 434 Y N 4.233 124.538 120.300 0.009 0.000 2.053 434 Y HA -0.284 4.266 4.550 -0.000 0.000 0.277 434 Y C 1.794 177.713 175.900 0.032 0.000 1.159 434 Y CA 2.044 60.154 58.100 0.017 0.000 1.125 434 Y CB -0.229 38.235 38.460 0.007 0.000 0.969 434 Y HN 0.486 nan 8.280 nan 0.000 0.492 435 N N 0.195 118.961 118.700 0.110 0.000 2.027 435 N HA -0.260 4.480 4.740 -0.000 0.000 0.200 435 N C 1.891 177.376 175.510 -0.043 0.000 1.042 435 N CA 1.965 55.036 53.050 0.036 0.000 0.871 435 N CB -0.463 38.069 38.487 0.074 0.000 1.063 435 N HN 0.303 nan 8.380 nan 0.000 0.438 436 R N 0.913 121.398 120.500 -0.025 0.000 2.154 436 R HA -0.083 4.257 4.340 -0.000 0.000 0.248 436 R C 2.305 178.563 176.300 -0.069 0.000 1.155 436 R CA 0.728 56.803 56.100 -0.043 0.000 0.979 436 R CB -0.899 29.379 30.300 -0.037 0.000 0.869 436 R HN 0.461 nan 8.270 nan 0.000 0.452 437 I N -0.162 120.343 120.570 -0.110 0.000 2.193 437 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 437 I C 2.597 178.624 176.117 -0.150 0.000 1.084 437 I CA 0.909 62.136 61.300 -0.122 0.000 1.365 437 I CB -0.311 37.591 38.000 -0.164 0.000 1.064 437 I HN 0.015 nan 8.210 nan 0.000 0.410 438 R N 1.536 121.861 120.500 -0.291 0.000 2.112 438 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 438 R C 2.271 178.605 176.300 0.056 0.000 1.137 438 R CA 2.281 58.280 56.100 -0.170 0.000 0.944 438 R CB -0.812 29.384 30.300 -0.173 0.000 0.857 438 R HN 0.210 nan 8.270 nan 0.000 0.435 439 S N -0.913 114.812 115.700 0.043 0.000 2.440 439 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 439 S C 1.517 175.946 174.600 -0.286 0.000 1.014 439 S CA 1.187 59.388 58.200 0.001 0.000 0.980 439 S CB -0.284 62.895 63.200 -0.036 0.000 0.775 439 S HN 0.678 nan 8.310 nan 0.000 0.499 440 G N 0.024 108.754 108.800 -0.118 0.000 3.233 440 G HA2 0.146 4.106 3.960 -0.000 0.000 0.227 440 G HA3 0.146 4.106 3.960 -0.000 0.000 0.227 440 G C 0.691 175.579 174.900 -0.021 0.000 1.175 440 G CA -0.169 44.880 45.100 -0.085 0.000 0.781 440 G HN 0.323 nan 8.290 nan 0.000 0.542 441 M N 0.625 120.236 119.600 0.018 0.000 2.493 441 M HA 0.318 4.798 4.480 -0.000 0.000 0.244 441 M C -0.586 175.705 176.300 -0.014 0.000 1.182 441 M CA -0.357 54.999 55.300 0.094 0.000 0.981 441 M CB -0.953 31.725 32.600 0.131 0.000 1.551 441 M HN 0.458 nan 8.290 nan 0.000 0.476 442 Y N -3.882 116.297 120.300 -0.202 0.000 2.474 442 Y HA 0.457 5.007 4.550 -0.000 0.000 0.326 442 Y C -0.866 175.146 175.900 0.186 0.000 1.160 442 Y CA -1.775 56.126 58.100 -0.332 0.000 1.056 442 Y CB 0.281 38.438 38.460 -0.506 0.000 1.330 442 Y HN 0.282 nan 8.280 nan 0.000 0.447 443 W N 4.248 125.685 121.300 0.230 0.000 3.145 443 W HA 0.094 4.754 4.660 -0.000 0.000 0.451 443 W C -1.570 175.006 176.519 0.095 0.000 1.813 443 W CA 0.632 58.100 57.345 0.205 0.000 0.479 443 W CB -1.196 28.350 29.460 0.144 0.000 2.865 443 W HN 1.428 nan 8.180 nan 0.000 0.459 444 I N 0.000 120.519 120.570 -0.085 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.169 61.300 -0.218 0.000 1.566 444 I CB 0.000 nan 38.000 nan 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494