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 3fcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.108 176.117 -0.015 0.000 1.063 1 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 1 I CB 0.000 37.809 38.000 -0.318 0.000 1.214 2 T N 4.223 118.762 114.554 -0.026 0.000 2.832 2 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 2 T C 0.259 174.953 174.700 -0.010 0.000 0.968 2 T CA 0.303 62.400 62.100 -0.004 0.000 1.107 2 T CB 1.234 70.100 68.868 -0.004 0.000 0.916 2 T HN 0.956 nan 8.240 nan 0.000 0.517 3 G N 1.367 110.176 108.800 0.015 0.000 2.348 3 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 3 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 3 G C -1.153 173.786 174.900 0.066 0.000 1.258 3 G CA -0.539 44.578 45.100 0.029 0.000 0.868 3 G HN 0.702 nan 8.290 nan 0.000 0.488 4 T N -0.043 114.580 114.554 0.115 0.000 2.856 4 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 4 T C 0.195 174.975 174.700 0.134 0.000 1.008 4 T CA -0.100 62.069 62.100 0.116 0.000 0.997 4 T CB 1.018 69.963 68.868 0.129 0.000 0.992 4 T HN 0.645 nan 8.240 nan 0.000 0.454 5 S N 3.110 118.867 115.700 0.095 0.000 2.549 5 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 5 S C 0.476 175.149 174.600 0.121 0.000 1.321 5 S CA -0.571 57.685 58.200 0.094 0.000 1.054 5 S CB 0.553 63.782 63.200 0.049 0.000 0.899 5 S HN 0.923 nan 8.310 nan 0.000 0.497 6 T N -1.037 113.610 114.554 0.155 0.000 2.831 6 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 6 T C -0.849 173.927 174.700 0.127 0.000 1.070 6 T CA -0.835 61.366 62.100 0.169 0.000 1.010 6 T CB 1.042 70.092 68.868 0.304 0.000 1.264 6 T HN 0.267 nan 8.240 nan 0.000 0.532 7 V N 0.851 120.824 119.914 0.099 0.000 2.443 7 V HA 0.724 4.844 4.120 -0.000 0.000 0.293 7 V C 0.707 176.833 176.094 0.053 0.000 1.021 7 V CA -0.512 61.828 62.300 0.066 0.000 0.848 7 V CB 1.152 33.001 31.823 0.044 0.000 0.998 7 V HN 1.289 nan 8.190 nan 0.000 0.424 8 G N 2.448 111.288 108.800 0.066 0.000 2.511 8 G HA2 0.673 4.633 3.960 -0.000 0.000 0.316 8 G HA3 0.673 4.633 3.960 -0.000 0.000 0.316 8 G C -1.121 173.808 174.900 0.049 0.000 1.210 8 G CA -0.622 44.539 45.100 0.100 0.000 0.969 8 G HN 0.719 nan 8.290 nan 0.000 0.492 9 V N -0.560 119.392 119.914 0.063 0.000 2.925 9 V HA 0.966 5.086 4.120 -0.000 0.000 0.311 9 V C 0.198 176.096 176.094 -0.326 0.000 1.104 9 V CA 0.579 62.846 62.300 -0.054 0.000 0.954 9 V CB 1.775 33.637 31.823 0.066 0.000 1.022 9 V HN 1.536 nan 8.190 nan 0.000 0.427 10 G N 4.912 113.365 108.800 -0.578 0.000 2.634 10 G HA2 0.607 4.567 3.960 -0.000 0.000 0.309 10 G HA3 0.607 4.567 3.960 -0.000 0.000 0.309 10 G C -1.709 172.770 174.900 -0.700 0.000 1.299 10 G CA -0.933 43.533 45.100 -1.056 0.000 0.798 10 G HN 0.733 nan 8.290 nan 0.000 0.490 11 R N -0.668 119.565 120.500 -0.446 0.000 2.621 11 R HA 0.583 4.923 4.340 -0.000 0.000 0.292 11 R C 0.434 176.644 176.300 -0.149 0.000 0.969 11 R CA -0.377 55.635 56.100 -0.146 0.000 0.887 11 R CB 2.107 32.466 30.300 0.098 0.000 1.180 11 R HN 0.763 nan 8.270 nan 0.000 0.450 12 G N 0.359 109.063 108.800 -0.160 0.000 2.535 12 G HA2 0.153 4.113 3.960 -0.000 0.000 0.282 12 G HA3 0.153 4.113 3.960 -0.000 0.000 0.282 12 G C 1.008 175.868 174.900 -0.068 0.000 1.350 12 G CA -0.580 44.425 45.100 -0.159 0.000 1.039 12 G HN 0.336 nan 8.290 nan 0.000 0.509 13 V N -0.041 119.843 119.914 -0.050 0.000 2.392 13 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 13 V C 2.449 178.558 176.094 0.025 0.000 1.059 13 V CA 1.341 63.641 62.300 0.000 0.000 1.051 13 V CB -0.539 31.292 31.823 0.013 0.000 0.658 13 V HN 0.445 nan 8.190 nan 0.000 0.455 14 L N 0.155 121.391 121.223 0.022 0.000 2.612 14 L HA 0.310 4.650 4.340 -0.000 0.000 0.230 14 L C 1.638 178.521 176.870 0.021 0.000 1.140 14 L CA 0.777 55.634 54.840 0.028 0.000 0.896 14 L CB -0.538 41.541 42.059 0.033 0.000 1.065 14 L HN 0.560 nan 8.230 nan 0.000 0.447 15 G N 1.039 109.849 108.800 0.017 0.000 2.136 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 15 G C -0.093 174.820 174.900 0.022 0.000 0.989 15 G CA 0.293 45.412 45.100 0.031 0.000 0.682 15 G HN 0.557 nan 8.290 nan 0.000 0.522 16 D N -0.039 120.354 120.400 -0.012 0.000 2.210 16 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 16 D C 0.217 176.479 176.300 -0.062 0.000 1.078 16 D CA -0.549 53.432 54.000 -0.032 0.000 0.875 16 D CB 1.206 41.975 40.800 -0.051 0.000 1.175 16 D HN 0.394 nan 8.370 nan 0.000 0.440 17 Q N 1.354 121.138 119.800 -0.026 0.000 2.304 17 Q HA 0.223 4.563 4.340 -0.000 0.000 0.260 17 Q C -0.579 175.341 176.000 -0.132 0.000 0.965 17 Q CA -0.344 55.446 55.803 -0.021 0.000 0.898 17 Q CB 0.616 29.409 28.738 0.092 0.000 1.196 17 Q HN 0.568 nan 8.270 nan 0.000 0.402 18 K N 2.097 122.369 120.400 -0.214 0.000 2.536 18 K HA 0.455 4.775 4.320 -0.000 0.000 0.269 18 K C -1.136 175.351 176.600 -0.188 0.000 0.965 18 K CA -1.083 55.033 56.287 -0.285 0.000 0.860 18 K CB 0.961 33.070 32.500 -0.652 0.000 1.423 18 K HN 0.363 nan 8.250 nan 0.000 0.438 19 N N 1.735 120.386 118.700 -0.082 0.000 2.530 19 N HA 0.365 5.105 4.740 -0.000 0.000 0.277 19 N C -0.297 175.235 175.510 0.036 0.000 1.168 19 N CA -0.354 52.689 53.050 -0.012 0.000 0.979 19 N CB 0.610 39.119 38.487 0.036 0.000 1.141 19 N HN 0.581 nan 8.380 nan 0.000 0.459 20 I N -1.606 118.961 120.570 -0.006 0.000 2.686 20 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 20 I C -0.693 175.436 176.117 0.021 0.000 1.114 20 I CA -0.930 60.379 61.300 0.015 0.000 1.038 20 I CB 1.372 39.303 38.000 -0.114 0.000 1.238 20 I HN 0.243 nan 8.210 nan 0.000 0.420 21 N N 3.288 122.017 118.700 0.048 0.000 2.442 21 N HA 0.462 5.202 4.740 -0.000 0.000 0.265 21 N C 0.090 175.669 175.510 0.116 0.000 1.138 21 N CA 0.050 53.130 53.050 0.051 0.000 0.956 21 N CB 1.052 39.527 38.487 -0.020 0.000 1.067 21 N HN 0.828 nan 8.380 nan 0.000 0.474 22 T N -1.332 113.291 114.554 0.114 0.000 2.883 22 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 22 T C -0.244 174.570 174.700 0.191 0.000 1.041 22 T CA -0.813 61.383 62.100 0.159 0.000 1.007 22 T CB 1.601 70.621 68.868 0.252 0.000 1.220 22 T HN 0.149 nan 8.240 nan 0.000 0.552 23 T N 1.303 116.004 114.554 0.245 0.000 2.848 23 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 23 T C -1.801 173.087 174.700 0.312 0.000 0.995 23 T CA -0.443 61.796 62.100 0.232 0.000 0.970 23 T CB 0.838 69.790 68.868 0.140 0.000 0.976 23 T HN 0.619 nan 8.240 nan 0.000 0.441 24 Y N 2.223 122.587 120.300 0.107 0.000 2.330 24 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 24 Y C 0.044 175.937 175.900 -0.012 0.000 1.036 24 Y CA -0.525 57.530 58.100 -0.076 0.000 1.125 24 Y CB 1.295 39.621 38.460 -0.223 0.000 1.194 24 Y HN 0.586 nan 8.280 nan 0.000 0.469 25 S N 4.614 119.834 115.700 -0.800 0.000 2.441 25 S HA 0.315 4.785 4.470 -0.000 0.000 0.187 25 S C 0.006 174.290 174.600 -0.527 0.000 0.917 25 S CA 0.246 58.088 58.200 -0.595 0.000 1.078 25 S CB -0.396 62.715 63.200 -0.150 0.000 1.379 25 S HN 1.051 nan 8.310 nan 0.000 0.399 26 T N 2.034 116.047 114.554 -0.900 0.000 12.724 26 T HA -0.271 4.079 4.350 -0.000 0.000 0.418 26 T C 0.097 174.449 174.700 -0.580 0.000 1.446 26 T CA 2.231 64.010 62.100 -0.534 0.000 2.382 26 T CB -1.560 67.183 68.868 -0.209 0.000 2.829 26 T HN 0.691 nan 8.240 nan 0.000 0.744 27 Y N -0.333 119.727 120.300 -0.399 0.000 2.568 27 Y HA 0.605 5.155 4.550 -0.000 0.000 0.327 27 Y C -0.014 175.610 175.900 -0.459 0.000 1.163 27 Y CA -1.181 56.694 58.100 -0.375 0.000 1.219 27 Y CB 0.802 38.940 38.460 -0.538 0.000 1.308 27 Y HN 0.217 nan 8.280 nan 0.000 0.503 28 Y N 0.776 121.140 120.300 0.106 0.000 2.367 28 Y HA 0.317 4.867 4.550 -0.000 0.000 0.342 28 Y C -0.950 174.977 175.900 0.045 0.000 0.979 28 Y CA -0.720 57.493 58.100 0.188 0.000 1.161 28 Y CB 0.137 38.755 38.460 0.264 0.000 1.155 28 Y HN 0.382 nan 8.280 nan 0.000 0.503 29 Y N 2.374 122.863 120.300 0.316 0.000 2.387 29 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 29 Y C 0.105 176.071 175.900 0.109 0.000 1.133 29 Y CA -1.098 57.129 58.100 0.213 0.000 1.152 29 Y CB 1.031 39.550 38.460 0.098 0.000 1.215 29 Y HN 0.414 nan 8.280 nan 0.000 0.466 30 L N 3.644 124.945 121.223 0.129 0.000 2.415 30 L HA 0.158 4.498 4.340 -0.000 0.000 0.269 30 L C -0.251 176.493 176.870 -0.210 0.000 1.244 30 L CA 0.336 54.939 54.840 -0.394 0.000 1.113 30 L CB -0.419 41.207 42.059 -0.722 0.000 1.352 30 L HN 0.563 nan 8.230 nan 0.000 0.433 31 Q N 2.082 121.847 119.800 -0.059 0.000 2.294 31 Q HA 0.173 4.513 4.340 -0.000 0.000 0.264 31 Q C -1.386 174.545 176.000 -0.116 0.000 0.992 31 Q CA -0.715 54.967 55.803 -0.202 0.000 0.747 31 Q CB 2.034 30.614 28.738 -0.264 0.000 1.262 31 Q HN 0.321 nan 8.270 nan 0.000 0.452 32 D N 3.110 123.414 120.400 -0.160 0.000 2.359 32 D HA 0.175 4.815 4.640 -0.000 0.000 0.230 32 D C -0.255 175.898 176.300 -0.245 0.000 1.118 32 D CA -0.138 53.762 54.000 -0.167 0.000 0.844 32 D CB 0.836 41.461 40.800 -0.293 0.000 1.059 32 D HN 0.667 nan 8.370 nan 0.000 0.493 33 N N 1.234 119.839 118.700 -0.158 0.000 2.336 33 N HA -0.045 4.695 4.740 -0.000 0.000 0.189 33 N C 1.351 176.790 175.510 -0.118 0.000 1.113 33 N CA 0.419 53.389 53.050 -0.134 0.000 0.858 33 N CB 0.486 38.932 38.487 -0.068 0.000 0.970 33 N HN 0.470 nan 8.380 nan 0.000 0.471 34 T N -1.867 112.606 114.554 -0.135 0.000 3.088 34 T HA 0.131 4.481 4.350 -0.000 0.000 0.259 34 T C 0.684 175.280 174.700 -0.174 0.000 1.122 34 T CA 0.199 62.230 62.100 -0.115 0.000 1.095 34 T CB 0.127 68.941 68.868 -0.091 0.000 0.930 34 T HN -0.008 nan 8.240 nan 0.000 0.508 35 R N 0.784 121.102 120.500 -0.303 0.000 2.409 35 R HA 0.562 4.902 4.340 -0.000 0.000 0.313 35 R C 1.034 177.006 176.300 -0.548 0.000 0.953 35 R CA -0.109 55.640 56.100 -0.585 0.000 0.849 35 R CB 1.458 31.157 30.300 -1.003 0.000 1.171 35 R HN 0.354 nan 8.270 nan 0.000 0.458 36 G N 2.575 111.208 108.800 -0.278 0.000 2.596 36 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.295 36 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.295 36 G C -0.015 174.857 174.900 -0.047 0.000 1.240 36 G CA 0.285 45.347 45.100 -0.064 0.000 0.985 36 G HN 0.654 nan 8.290 nan 0.000 0.555 37 D N 2.951 123.354 120.400 0.005 0.000 2.370 37 D HA 0.456 5.096 4.640 -0.000 0.000 0.230 37 D C 1.092 177.491 176.300 0.164 0.000 1.143 37 D CA 1.572 55.612 54.000 0.067 0.000 0.834 37 D CB -0.241 40.602 40.800 0.072 0.000 0.944 37 D HN 1.653 nan 8.370 nan 0.000 0.504 38 G N 0.662 109.480 108.800 0.031 0.000 2.742 38 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 38 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 38 G C -0.930 173.940 174.900 -0.049 0.000 1.220 38 G CA -0.991 44.065 45.100 -0.074 0.000 0.783 38 G HN 0.126 nan 8.290 nan 0.000 0.646 39 I N 1.013 121.403 120.570 -0.299 0.000 2.406 39 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 39 I C -0.638 175.385 176.117 -0.157 0.000 0.999 39 I CA -0.720 60.520 61.300 -0.099 0.000 1.124 39 I CB 1.484 39.344 38.000 -0.233 0.000 1.289 39 I HN 0.318 nan 8.210 nan 0.000 0.441 40 F N 3.241 123.299 119.950 0.181 0.000 2.493 40 F HA 0.486 5.013 4.527 -0.000 0.000 0.329 40 F C 0.205 176.110 175.800 0.175 0.000 1.126 40 F CA -0.651 57.439 58.000 0.151 0.000 0.937 40 F CB 2.169 41.249 39.000 0.132 0.000 1.146 40 F HN 0.213 nan 8.300 nan 0.000 0.442 41 T N 2.796 117.453 114.554 0.170 0.000 2.807 41 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 41 T C -1.250 173.490 174.700 0.068 0.000 0.993 41 T CA -0.639 61.573 62.100 0.186 0.000 0.970 41 T CB 0.814 69.731 68.868 0.082 0.000 0.950 41 T HN 0.249 nan 8.240 nan 0.000 0.441 42 Y N 0.805 121.283 120.300 0.297 0.000 2.509 42 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 42 Y C 0.144 176.288 175.900 0.406 0.000 1.038 42 Y CA -1.347 56.945 58.100 0.320 0.000 1.089 42 Y CB 1.254 39.834 38.460 0.200 0.000 1.241 42 Y HN 0.474 nan 8.280 nan 0.000 0.468 43 D N 0.954 121.658 120.400 0.507 0.000 2.373 43 D HA 0.425 5.065 4.640 -0.000 0.000 0.227 43 D C 0.198 176.649 176.300 0.252 0.000 1.091 43 D CA -0.138 54.088 54.000 0.377 0.000 0.840 43 D CB 1.601 42.391 40.800 -0.018 0.000 1.060 43 D HN 0.677 nan 8.370 nan 0.000 0.502 44 A N 3.939 126.915 122.820 0.258 0.000 2.218 44 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 44 A C 0.945 178.590 177.584 0.103 0.000 1.168 44 A CA 0.127 52.271 52.037 0.178 0.000 0.804 44 A CB -0.348 18.787 19.000 0.224 0.000 0.834 44 A HN 0.754 nan 8.150 nan 0.000 0.482 45 K N -2.472 117.966 120.400 0.064 0.000 3.069 45 K HA -0.285 4.035 4.320 -0.000 0.000 0.267 45 K C -0.423 176.137 176.600 -0.067 0.000 1.082 45 K CA 0.712 56.939 56.287 -0.100 0.000 0.782 45 K CB -2.184 30.280 32.500 -0.060 0.000 1.230 45 K HN 0.577 nan 8.250 nan 0.000 0.488 46 Y N -3.337 117.047 120.300 0.139 0.000 4.907 46 Y HA -0.342 4.207 4.550 -0.000 0.000 0.246 46 Y C 0.718 176.594 175.900 -0.040 0.000 0.968 46 Y CA 1.414 59.555 58.100 0.067 0.000 1.961 46 Y CB -1.948 36.551 38.460 0.066 0.000 1.487 46 Y HN 0.340 nan 8.280 nan 0.000 0.575 47 R N -0.533 119.997 120.500 0.049 0.000 2.867 47 R HA 0.693 5.032 4.340 -0.000 0.000 0.227 47 R C 1.248 177.409 176.300 -0.232 0.000 1.372 47 R CA 0.131 56.192 56.100 -0.065 0.000 1.083 47 R CB 0.543 30.834 30.300 -0.014 0.000 1.596 47 R HN 0.155 nan 8.270 nan 0.000 0.522 48 T N -3.147 111.275 114.554 -0.221 0.000 3.132 48 T HA 0.045 4.395 4.350 -0.000 0.000 0.274 48 T C 0.459 175.170 174.700 0.018 0.000 1.011 48 T CA -0.486 61.444 62.100 -0.284 0.000 0.899 48 T CB -0.109 68.575 68.868 -0.306 0.000 1.089 48 T HN 0.656 nan 8.240 nan 0.000 0.543 49 T N 1.518 116.077 114.554 0.009 0.000 2.869 49 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 49 T C -0.242 174.486 174.700 0.046 0.000 0.987 49 T CA -0.719 61.399 62.100 0.029 0.000 1.109 49 T CB 0.942 69.814 68.868 0.007 0.000 0.932 49 T HN 0.296 nan 8.240 nan 0.000 0.518 50 L N 3.926 125.159 121.223 0.017 0.000 2.354 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 50 L C -1.089 175.709 176.870 -0.120 0.000 1.008 50 L CA -2.245 52.573 54.840 -0.037 0.000 0.819 50 L CB 2.499 44.527 42.059 -0.052 0.000 1.339 50 L HN 0.552 nan 8.230 nan 0.000 0.420 51 P HA 0.161 nan 4.420 nan 0.000 0.240 51 P C 0.545 177.775 177.300 -0.118 0.000 1.190 51 P CA 0.685 63.587 63.100 -0.330 0.000 0.781 51 P CB 0.847 31.997 31.700 -0.916 0.000 0.931 52 G N 0.023 108.812 108.800 -0.018 0.000 2.482 52 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 52 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 52 G C -0.831 174.195 174.900 0.211 0.000 1.271 52 G CA -0.346 44.816 45.100 0.103 0.000 0.944 52 G HN 0.245 nan 8.290 nan 0.000 0.568 53 S N -0.100 115.745 115.700 0.241 0.000 2.508 53 S HA 0.566 5.036 4.470 -0.000 0.000 0.284 53 S C 0.288 175.067 174.600 0.299 0.000 1.192 53 S CA -0.410 57.929 58.200 0.233 0.000 1.070 53 S CB 1.551 64.787 63.200 0.060 0.000 1.004 53 S HN 1.120 nan 8.310 nan 0.000 0.493 54 L N 4.616 125.956 121.223 0.194 0.000 2.540 54 L HA 0.067 4.407 4.340 -0.000 0.000 0.276 54 L C -0.037 176.935 176.870 0.171 0.000 1.212 54 L CA 0.236 55.014 54.840 -0.102 0.000 0.893 54 L CB 0.048 42.054 42.059 -0.087 0.000 1.138 54 L HN 0.725 nan 8.230 nan 0.000 0.491 55 W N 7.001 128.294 121.300 -0.011 0.000 2.381 55 W HA 0.432 5.093 4.660 0.001 0.000 0.321 55 W C -0.591 175.961 176.519 0.055 0.000 1.407 55 W CA -0.313 57.062 57.345 0.051 0.000 1.274 55 W CB 0.639 30.109 29.460 0.017 0.000 1.310 55 W HN 0.734 nan 8.180 nan 0.000 0.551 56 A N 5.146 127.884 122.820 -0.137 0.000 2.342 56 A HA 0.488 4.808 4.320 -0.000 0.000 0.323 56 A C -1.544 175.934 177.584 -0.177 0.000 1.125 56 A CA -0.578 51.230 52.037 -0.381 0.000 0.785 56 A CB 1.607 20.138 19.000 -0.781 0.000 1.221 56 A HN 0.606 nan 8.150 nan 0.000 0.463 57 D N 0.987 121.414 120.400 0.046 0.000 2.934 57 D HA 0.581 5.221 4.640 -0.000 0.000 0.230 57 D C 0.696 177.160 176.300 0.274 0.000 1.204 57 D CA 0.176 54.241 54.000 0.107 0.000 0.873 57 D CB 1.930 42.663 40.800 -0.113 0.000 1.645 57 D HN 0.494 nan 8.370 nan 0.000 0.502 58 A N 2.967 125.927 122.820 0.233 0.000 1.968 58 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 58 A C 1.192 178.919 177.584 0.238 0.000 1.169 58 A CA 1.627 53.798 52.037 0.224 0.000 0.638 58 A CB -0.118 18.951 19.000 0.114 0.000 0.812 58 A HN 0.693 nan 8.150 nan 0.000 0.446 59 D N -3.979 116.452 120.400 0.052 0.000 2.513 59 D HA 0.089 4.729 4.640 -0.000 0.000 0.222 59 D C 0.351 176.374 176.300 -0.461 0.000 1.210 59 D CA 0.119 54.072 54.000 -0.079 0.000 0.825 59 D CB -0.580 40.179 40.800 -0.068 0.000 1.037 59 D HN 0.125 nan 8.370 nan 0.000 0.506 60 N N 0.184 118.512 118.700 -0.619 0.000 2.878 60 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 60 N C -1.108 174.188 175.510 -0.357 0.000 1.021 60 N CA 0.779 53.441 53.050 -0.647 0.000 0.873 60 N CB -1.067 36.732 38.487 -1.147 0.000 1.128 60 N HN 0.539 nan 8.380 nan 0.000 0.571 61 Q N -0.417 119.119 119.800 -0.439 0.000 2.333 61 Q HA 0.387 4.727 4.340 -0.000 0.000 0.265 61 Q C -0.620 175.143 176.000 -0.395 0.000 0.989 61 Q CA -0.347 55.348 55.803 -0.180 0.000 0.842 61 Q CB 0.647 29.434 28.738 0.081 0.000 1.262 61 Q HN 0.235 nan 8.270 nan 0.000 0.451 62 F N 1.958 121.740 119.950 -0.280 0.000 2.627 62 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 62 F C -0.039 175.543 175.800 -0.364 0.000 1.378 62 F CA -0.350 57.506 58.000 -0.241 0.000 1.134 62 F CB 0.257 39.080 39.000 -0.296 0.000 1.229 62 F HN 0.535 nan 8.300 nan 0.000 0.537 63 F N 0.444 120.455 119.950 0.102 0.000 2.664 63 F HA 0.430 4.957 4.527 -0.000 0.000 0.303 63 F C 1.410 177.264 175.800 0.090 0.000 1.092 63 F CA -0.471 57.576 58.000 0.078 0.000 1.305 63 F CB -0.229 38.795 39.000 0.039 0.000 1.054 63 F HN 0.148 nan 8.300 nan 0.000 0.565 64 A N -0.152 122.820 122.820 0.254 0.000 2.351 64 A HA 0.327 4.647 4.320 -0.000 0.000 0.257 64 A C 1.508 179.234 177.584 0.237 0.000 1.087 64 A CA 0.044 52.221 52.037 0.233 0.000 0.798 64 A CB 0.298 19.441 19.000 0.238 0.000 1.033 64 A HN 0.240 nan 8.150 nan 0.000 0.488 65 S N -0.118 115.715 115.700 0.222 0.000 2.383 65 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 65 S C 1.640 176.413 174.600 0.288 0.000 1.030 65 S CA 2.022 60.352 58.200 0.216 0.000 1.002 65 S CB -0.604 62.714 63.200 0.196 0.000 0.829 65 S HN 0.752 nan 8.310 nan 0.000 0.467 66 Y N 2.497 122.938 120.300 0.235 0.000 2.333 66 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 66 Y C 1.550 177.758 175.900 0.513 0.000 1.144 66 Y CA 1.290 59.591 58.100 0.335 0.000 1.228 66 Y CB -0.213 38.372 38.460 0.209 0.000 0.985 66 Y HN 0.197 nan 8.280 nan 0.000 0.542 67 D N -0.518 120.143 120.400 0.435 0.000 2.277 67 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 67 D C 2.232 178.482 176.300 -0.082 0.000 0.962 67 D CA 0.971 55.123 54.000 0.254 0.000 0.865 67 D CB -0.392 40.591 40.800 0.305 0.000 0.939 67 D HN 0.438 nan 8.370 nan 0.000 0.510 68 A N 1.814 124.624 122.820 -0.017 0.000 1.883 68 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 68 A C -0.165 177.292 177.584 -0.212 0.000 1.186 68 A CA 1.276 53.251 52.037 -0.103 0.000 0.624 68 A CB -1.458 17.532 19.000 -0.016 0.000 0.822 68 A HN 0.180 nan 8.150 nan 0.000 0.444 69 P HA -0.087 nan 4.420 nan 0.000 0.218 69 P C 1.629 178.672 177.300 -0.428 0.000 1.149 69 P CA 1.749 64.655 63.100 -0.323 0.000 0.817 69 P CB -0.053 31.400 31.700 -0.412 0.000 0.785 70 A N -0.689 121.776 122.820 -0.592 0.000 1.897 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 70 A C 2.301 179.525 177.584 -0.601 0.000 1.181 70 A CA 1.441 53.029 52.037 -0.748 0.000 0.620 70 A CB -1.639 16.392 19.000 -1.613 0.000 0.821 70 A HN -0.002 nan 8.150 nan 0.000 0.443 71 V N 0.674 120.245 119.914 -0.571 0.000 2.287 71 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 71 V C 2.153 178.020 176.094 -0.378 0.000 1.053 71 V CA 2.478 64.485 62.300 -0.488 0.000 1.027 71 V CB -0.683 30.887 31.823 -0.422 0.000 0.646 71 V HN 0.501 nan 8.190 nan 0.000 0.447 72 D N -0.266 119.908 120.400 -0.376 0.000 2.162 72 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 72 D C 2.225 178.339 176.300 -0.310 0.000 0.967 72 D CA 1.343 55.081 54.000 -0.437 0.000 0.840 72 D CB -0.255 40.376 40.800 -0.282 0.000 0.972 72 D HN 0.399 nan 8.370 nan 0.000 0.482 73 A N 0.359 123.005 122.820 -0.291 0.000 1.908 73 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 73 A C 2.051 179.606 177.584 -0.049 0.000 1.181 73 A CA 1.910 53.803 52.037 -0.239 0.000 0.627 73 A CB -0.829 18.011 19.000 -0.267 0.000 0.818 73 A HN 0.277 nan 8.150 nan 0.000 0.445 74 H N -2.591 116.358 119.070 -0.201 0.000 2.333 74 H HA -0.118 4.438 4.556 0.000 0.000 0.302 74 H C 1.851 177.102 175.328 -0.129 0.000 1.075 74 H CA 2.069 58.022 56.048 -0.160 0.000 1.348 74 H CB -0.393 29.212 29.762 -0.263 0.000 1.393 74 H HN 0.565 nan 8.280 nan 0.000 0.509 75 Y N -0.520 119.628 120.300 -0.253 0.000 2.163 75 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 75 Y C 1.554 177.350 175.900 -0.173 0.000 1.136 75 Y CA 1.592 59.511 58.100 -0.301 0.000 1.147 75 Y CB -0.337 37.849 38.460 -0.457 0.000 0.987 75 Y HN 0.221 nan 8.280 nan 0.000 0.509 76 Y N -0.490 119.857 120.300 0.079 0.000 2.395 76 Y HA 0.027 4.577 4.550 -0.000 0.000 0.293 76 Y C 2.505 178.412 175.900 0.012 0.000 1.123 76 Y CA 0.349 58.478 58.100 0.050 0.000 1.227 76 Y CB -1.239 37.262 38.460 0.067 0.000 1.012 76 Y HN 0.238 nan 8.280 nan 0.000 0.552 77 A N 0.160 123.060 122.820 0.132 0.000 1.933 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 77 A C 2.643 180.262 177.584 0.058 0.000 1.175 77 A CA 1.788 53.898 52.037 0.120 0.000 0.628 77 A CB -1.353 17.709 19.000 0.104 0.000 0.814 77 A HN 0.440 nan 8.150 nan 0.000 0.444 78 G N -0.563 108.171 108.800 -0.111 0.000 2.402 78 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G C 1.496 176.388 174.900 -0.014 0.000 1.162 78 G CA 1.179 46.197 45.100 -0.136 0.000 0.777 78 G HN 0.316 nan 8.290 nan 0.000 0.539 79 V N 1.132 121.014 119.914 -0.053 0.000 2.332 79 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 79 V C 3.151 179.358 176.094 0.188 0.000 1.055 79 V CA 2.388 64.747 62.300 0.098 0.000 1.038 79 V CB -0.968 30.961 31.823 0.176 0.000 0.651 79 V HN 0.393 nan 8.190 nan 0.000 0.450 80 T N -1.093 113.572 114.554 0.185 0.000 2.777 80 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 80 T C 1.717 176.590 174.700 0.288 0.000 1.040 80 T CA 1.870 64.099 62.100 0.214 0.000 1.141 80 T CB -0.392 68.621 68.868 0.242 0.000 0.868 80 T HN 0.568 nan 8.240 nan 0.000 0.444 81 Y N 2.506 122.894 120.300 0.147 0.000 2.081 81 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 81 Y C 2.071 178.015 175.900 0.072 0.000 1.163 81 Y CA 1.804 59.972 58.100 0.114 0.000 1.135 81 Y CB -0.447 38.035 38.460 0.038 0.000 0.970 81 Y HN 0.123 nan 8.280 nan 0.000 0.498 82 D N -0.968 119.565 120.400 0.221 0.000 2.123 82 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 82 D C 1.922 178.136 176.300 -0.142 0.000 0.992 82 D CA 1.780 55.844 54.000 0.108 0.000 0.833 82 D CB -0.860 40.078 40.800 0.230 0.000 0.954 82 D HN 0.555 nan 8.370 nan 0.000 0.455 83 Y N 0.253 120.303 120.300 -0.416 0.000 2.114 83 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 83 Y C 2.089 177.640 175.900 -0.582 0.000 1.143 83 Y CA 1.590 59.168 58.100 -0.871 0.000 1.135 83 Y CB -0.676 37.274 38.460 -0.851 0.000 0.980 83 Y HN -0.039 nan 8.280 nan 0.000 0.499 84 Y N 0.773 120.881 120.300 -0.320 0.000 2.274 84 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 84 Y C 2.661 178.267 175.900 -0.489 0.000 1.145 84 Y CA 2.016 59.864 58.100 -0.419 0.000 1.203 84 Y CB -0.420 37.892 38.460 -0.246 0.000 0.984 84 Y HN 0.167 nan 8.280 nan 0.000 0.533 85 K N -0.031 120.157 120.400 -0.353 0.000 2.044 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 85 K C 1.629 178.057 176.600 -0.286 0.000 1.049 85 K CA 1.444 57.527 56.287 -0.341 0.000 0.945 85 K CB -0.045 32.213 32.500 -0.404 0.000 0.724 85 K HN 0.186 nan 8.250 nan 0.000 0.440 86 N N 0.356 118.882 118.700 -0.292 0.000 2.216 86 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 86 N C 1.741 177.044 175.510 -0.345 0.000 1.017 86 N CA 1.039 53.953 53.050 -0.228 0.000 0.861 86 N CB 0.031 38.457 38.487 -0.103 0.000 0.986 86 N HN 0.035 nan 8.380 nan 0.000 0.428 87 V N 0.107 119.646 119.914 -0.624 0.000 2.685 87 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 87 V C 1.129 176.650 176.094 -0.956 0.000 1.054 87 V CA 1.042 62.835 62.300 -0.844 0.000 1.076 87 V CB -0.188 30.872 31.823 -1.273 0.000 0.725 87 V HN 0.352 nan 8.190 nan 0.000 0.467 88 H N -0.872 117.830 119.070 -0.614 0.000 2.893 88 H HA 0.263 4.819 4.556 -0.000 0.000 0.270 88 H C 0.868 175.946 175.328 -0.416 0.000 1.095 88 H CA 0.136 55.803 56.048 -0.634 0.000 1.186 88 H CB 0.214 29.260 29.762 -1.193 0.000 1.562 88 H HN 0.393 nan 8.280 nan 0.000 0.536 89 N N 1.530 120.085 118.700 -0.243 0.000 2.735 89 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 89 N C -0.162 175.272 175.510 -0.128 0.000 1.083 89 N CA 0.335 53.290 53.050 -0.157 0.000 0.703 89 N CB -0.886 37.541 38.487 -0.100 0.000 1.005 89 N HN 0.420 nan 8.380 nan 0.000 0.550 90 R N 0.540 120.945 120.500 -0.159 0.000 2.338 90 R HA 0.408 4.748 4.340 -0.000 0.000 0.317 90 R C -0.818 175.352 176.300 -0.217 0.000 0.968 90 R CA -0.759 55.267 56.100 -0.123 0.000 0.849 90 R CB 0.482 30.747 30.300 -0.058 0.000 1.128 90 R HN 0.054 nan 8.270 nan 0.000 0.448 91 L N 3.941 125.047 121.223 -0.195 0.000 2.282 91 L HA 0.248 4.588 4.340 -0.000 0.000 0.287 91 L C 0.439 177.185 176.870 -0.207 0.000 1.075 91 L CA 0.999 55.709 54.840 -0.216 0.000 0.839 91 L CB 0.202 42.205 42.059 -0.093 0.000 1.219 91 L HN 0.953 nan 8.230 nan 0.000 0.434 92 S N 2.971 118.524 115.700 -0.245 0.000 3.323 92 S HA -0.315 4.155 4.470 -0.000 0.000 0.637 92 S C 1.201 175.623 174.600 -0.297 0.000 2.667 92 S CA 1.392 59.513 58.200 -0.132 0.000 2.852 92 S CB -0.589 62.550 63.200 -0.101 0.000 0.331 92 S HN 0.715 nan 8.310 nan 0.000 1.796 93 Y N 0.728 120.882 120.300 -0.244 0.000 2.457 93 Y HA 0.210 4.760 4.550 -0.000 0.000 0.292 93 Y C 1.785 177.408 175.900 -0.460 0.000 1.125 93 Y CA 1.080 58.949 58.100 -0.384 0.000 1.254 93 Y CB -0.497 37.736 38.460 -0.378 0.000 1.012 93 Y HN 0.591 nan 8.280 nan 0.000 0.555 94 D N -0.457 119.442 120.400 -0.835 0.000 2.349 94 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 94 D C 1.807 177.876 176.300 -0.385 0.000 1.063 94 D CA 0.414 53.920 54.000 -0.823 0.000 0.847 94 D CB -0.056 40.051 40.800 -1.154 0.000 0.933 94 D HN 0.503 nan 8.370 nan 0.000 0.513 95 G N 1.083 109.703 108.800 -0.300 0.000 2.184 95 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 95 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 95 G C 0.618 175.426 174.900 -0.153 0.000 0.975 95 G CA 0.410 45.404 45.100 -0.176 0.000 0.642 95 G HN 0.536 nan 8.290 nan 0.000 0.536 96 N N 0.408 118.989 118.700 -0.198 0.000 2.451 96 N HA 0.190 4.930 4.740 -0.000 0.000 0.271 96 N C 0.448 175.884 175.510 -0.124 0.000 1.410 96 N CA 0.301 53.272 53.050 -0.131 0.000 0.884 96 N CB -0.554 37.867 38.487 -0.109 0.000 1.332 96 N HN 0.427 nan 8.380 nan 0.000 0.498 97 N N -0.322 118.304 118.700 -0.123 0.000 2.754 97 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 97 N C -0.576 174.874 175.510 -0.100 0.000 1.093 97 N CA 0.366 53.392 53.050 -0.039 0.000 0.699 97 N CB -0.774 37.729 38.487 0.026 0.000 1.016 97 N HN 0.413 nan 8.380 nan 0.000 0.552 98 A N 0.356 123.006 122.820 -0.284 0.000 2.561 98 A HA 0.454 4.774 4.320 -0.000 0.000 0.234 98 A C 1.046 178.575 177.584 -0.092 0.000 1.055 98 A CA 0.543 52.407 52.037 -0.288 0.000 0.756 98 A CB 0.267 18.846 19.000 -0.702 0.000 0.986 98 A HN 0.556 nan 8.150 nan 0.000 0.505 99 A N 2.166 125.028 122.820 0.069 0.000 2.511 99 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 99 A C 0.139 177.940 177.584 0.362 0.000 1.069 99 A CA 0.101 52.281 52.037 0.237 0.000 0.763 99 A CB -0.275 18.845 19.000 0.199 0.000 1.001 99 A HN 0.725 nan 8.150 nan 0.000 0.498 100 I N 3.095 123.919 120.570 0.424 0.000 2.312 100 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 100 I C 0.443 176.846 176.117 0.477 0.000 1.008 100 I CA -0.009 61.585 61.300 0.489 0.000 1.226 100 I CB 0.947 39.181 38.000 0.391 0.000 1.371 100 I HN 0.661 nan 8.210 nan 0.000 0.468 101 R N 4.392 125.147 120.500 0.425 0.000 2.514 101 R HA 0.670 5.010 4.340 -0.000 0.000 0.301 101 R C -0.984 175.510 176.300 0.324 0.000 0.962 101 R CA -0.642 55.706 56.100 0.414 0.000 0.882 101 R CB 2.223 32.670 30.300 0.246 0.000 1.143 101 R HN 0.513 nan 8.270 nan 0.000 0.452 102 S N 0.670 116.612 115.700 0.403 0.000 2.538 102 S HA 0.439 4.909 4.470 -0.000 0.000 0.288 102 S C -0.851 173.964 174.600 0.358 0.000 1.108 102 S CA -0.777 57.622 58.200 0.331 0.000 0.971 102 S CB 2.176 65.621 63.200 0.408 0.000 1.041 102 S HN 0.462 nan 8.310 nan 0.000 0.483 103 S N 1.769 117.592 115.700 0.205 0.000 2.472 103 S HA 0.749 5.218 4.470 -0.000 0.000 0.303 103 S C 0.074 174.821 174.600 0.246 0.000 1.099 103 S CA -0.767 57.576 58.200 0.239 0.000 1.077 103 S CB 1.382 64.651 63.200 0.115 0.000 1.031 103 S HN 0.694 nan 8.310 nan 0.000 0.487 104 V N -0.113 119.950 119.914 0.248 0.000 3.204 104 V HA 0.654 4.774 4.120 -0.000 0.000 0.316 104 V C 0.005 176.188 176.094 0.149 0.000 1.160 104 V CA -0.844 61.533 62.300 0.129 0.000 1.044 104 V CB 0.588 32.336 31.823 -0.126 0.000 1.136 104 V HN 0.977 nan 8.190 nan 0.000 0.455 105 H N -1.575 117.607 119.070 0.187 0.000 2.713 105 H HA -0.219 4.337 4.556 0.000 0.000 0.311 105 H C -0.508 174.963 175.328 0.238 0.000 1.175 105 H CA 1.222 57.372 56.048 0.170 0.000 1.143 105 H CB -1.717 28.002 29.762 -0.072 0.000 1.434 105 H HN 0.908 nan 8.280 nan 0.000 0.418 106 Y N 1.065 121.484 120.300 0.199 0.000 2.436 106 Y HA 0.320 4.871 4.550 0.001 0.000 0.336 106 Y C 1.126 177.079 175.900 0.088 0.000 1.049 106 Y CA 1.204 59.359 58.100 0.091 0.000 1.294 106 Y CB 0.615 39.059 38.460 -0.027 0.000 1.179 106 Y HN 0.526 nan 8.280 nan 0.000 0.520 107 S N 3.434 118.878 115.700 -0.426 0.000 3.443 107 S HA -0.253 4.217 4.470 -0.000 0.000 0.635 107 S C -1.004 173.642 174.600 0.078 0.000 2.555 107 S CA 0.704 58.730 58.200 -0.290 0.000 2.778 107 S CB -0.615 62.293 63.200 -0.487 0.000 0.331 107 S HN 0.869 nan 8.310 nan 0.000 1.765 108 Q N 0.300 120.149 119.800 0.082 0.000 2.330 108 Q HA 0.510 4.850 4.340 -0.000 0.000 0.269 108 Q C 0.644 176.732 176.000 0.146 0.000 1.022 108 Q CA -0.060 55.791 55.803 0.079 0.000 0.796 108 Q CB 1.516 30.246 28.738 -0.013 0.000 1.271 108 Q HN 1.739 nan 8.270 nan 0.000 0.450 109 G N 1.946 110.839 108.800 0.155 0.000 2.225 109 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 109 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 109 G C -0.552 174.491 174.900 0.237 0.000 1.024 109 G CA 0.302 45.501 45.100 0.165 0.000 0.784 109 G HN 0.633 nan 8.290 nan 0.000 0.507 110 Y N 1.218 121.615 120.300 0.163 0.000 2.486 110 Y HA 0.405 4.955 4.550 0.000 0.000 0.348 110 Y C 0.852 176.860 175.900 0.180 0.000 1.000 110 Y CA -0.997 57.217 58.100 0.191 0.000 1.253 110 Y CB 0.498 39.124 38.460 0.277 0.000 1.140 110 Y HN 0.123 nan 8.280 nan 0.000 0.526 111 N N 6.099 124.698 118.700 -0.170 0.000 2.484 111 N HA 0.046 4.786 4.740 -0.000 0.000 0.245 111 N C -1.000 174.332 175.510 -0.296 0.000 1.184 111 N CA 0.228 53.257 53.050 -0.035 0.000 0.884 111 N CB -0.294 38.320 38.487 0.212 0.000 1.182 111 N HN 0.644 nan 8.380 nan 0.000 0.493 112 N N -0.145 118.287 118.700 -0.447 0.000 2.647 112 N HA 0.618 5.358 4.740 -0.000 0.000 0.266 112 N C -1.150 174.374 175.510 0.022 0.000 1.373 112 N CA -0.549 52.333 53.050 -0.280 0.000 0.807 112 N CB 2.080 40.400 38.487 -0.279 0.000 1.513 112 N HN -0.050 nan 8.380 nan 0.000 0.505 113 A N 0.208 123.066 122.820 0.064 0.000 2.498 113 A HA 0.871 5.191 4.320 -0.000 0.000 0.298 113 A C -1.561 176.128 177.584 0.175 0.000 1.075 113 A CA -0.586 51.471 52.037 0.033 0.000 0.714 113 A CB 1.102 20.070 19.000 -0.052 0.000 1.299 113 A HN 0.639 nan 8.150 nan 0.000 0.407 114 F N -1.707 118.142 119.950 -0.168 0.000 2.773 114 F HA 0.736 5.263 4.527 -0.000 0.000 0.314 114 F C -1.438 174.336 175.800 -0.044 0.000 1.160 114 F CA -1.398 56.570 58.000 -0.053 0.000 0.920 114 F CB 1.084 40.039 39.000 -0.075 0.000 1.323 114 F HN 0.774 nan 8.300 nan 0.000 0.457 115 W N 4.541 125.855 121.300 0.024 0.000 2.376 115 W HA 0.331 4.992 4.660 0.001 0.000 0.312 115 W C -0.666 175.863 176.519 0.015 0.000 1.060 115 W CA -0.712 56.586 57.345 -0.078 0.000 1.221 115 W CB 1.852 31.286 29.460 -0.044 0.000 1.281 115 W HN 0.825 nan 8.180 nan 0.000 0.456 116 N N 3.998 122.353 118.700 -0.574 0.000 2.276 116 N HA 0.137 4.877 4.740 -0.000 0.000 0.212 116 N C 1.077 176.298 175.510 -0.482 0.000 1.127 116 N CA 0.514 53.385 53.050 -0.298 0.000 0.834 116 N CB 0.260 38.653 38.487 -0.157 0.000 1.014 116 N HN 0.789 nan 8.380 nan 0.000 0.491 117 G N -1.136 107.137 108.800 -0.878 0.000 2.234 117 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 117 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 117 G C 0.718 175.333 174.900 -0.475 0.000 0.997 117 G CA 0.350 45.228 45.100 -0.370 0.000 0.623 117 G HN 0.440 nan 8.290 nan 0.000 0.514 118 S N -0.172 114.924 115.700 -1.006 0.000 2.648 118 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 118 S C 0.133 174.145 174.600 -0.980 0.000 1.080 118 S CA 0.796 58.599 58.200 -0.663 0.000 1.159 118 S CB 1.085 64.086 63.200 -0.332 0.000 1.091 118 S HN 1.134 nan 8.310 nan 0.000 0.605 119 E N 0.208 119.505 120.200 -1.505 0.000 2.416 119 E HA 0.522 4.872 4.350 -0.000 0.000 0.280 119 E C -1.464 174.743 176.600 -0.655 0.000 1.055 119 E CA -0.940 54.971 56.400 -0.816 0.000 0.825 119 E CB 0.702 30.157 29.700 -0.407 0.000 1.312 119 E HN -0.020 nan 8.360 nan 0.000 0.452 120 M N 1.243 120.759 119.600 -0.140 0.000 2.314 120 M HA 0.497 4.977 4.480 -0.000 0.000 0.342 120 M C -0.970 175.030 176.300 -0.500 0.000 1.171 120 M CA -0.908 54.274 55.300 -0.198 0.000 1.098 120 M CB 1.744 34.373 32.600 0.049 0.000 1.559 120 M HN 0.382 nan 8.290 nan 0.000 0.459 121 V N 2.846 122.192 119.914 -0.947 0.000 2.623 121 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 121 V C -1.586 173.918 176.094 -0.984 0.000 1.054 121 V CA -0.785 60.892 62.300 -1.037 0.000 0.882 121 V CB 1.670 32.398 31.823 -1.825 0.000 1.002 121 V HN 0.656 nan 8.190 nan 0.000 0.424 122 Y N 1.977 122.161 120.300 -0.194 0.000 2.361 122 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 122 Y C 0.828 176.811 175.900 0.138 0.000 0.965 122 Y CA -0.499 57.585 58.100 -0.026 0.000 1.091 122 Y CB 2.192 40.637 38.460 -0.026 0.000 1.182 122 Y HN 0.762 nan 8.280 nan 0.000 0.450 123 G N 1.019 110.070 108.800 0.419 0.000 2.599 123 G HA2 0.118 4.078 3.960 -0.000 0.000 0.264 123 G HA3 0.118 4.078 3.960 -0.000 0.000 0.264 123 G C 0.088 175.179 174.900 0.319 0.000 1.200 123 G CA -0.454 44.957 45.100 0.518 0.000 0.896 123 G HN 0.672 nan 8.290 nan 0.000 0.536 124 D N -0.309 120.289 120.400 0.329 0.000 2.348 124 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 124 D C 1.596 178.033 176.300 0.227 0.000 0.998 124 D CA 1.288 55.447 54.000 0.264 0.000 0.873 124 D CB 0.160 41.170 40.800 0.350 0.000 0.925 124 D HN 0.916 nan 8.370 nan 0.000 0.524 125 G N 2.024 110.965 108.800 0.235 0.000 2.787 125 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.685 125 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.685 125 G C 0.090 175.111 174.900 0.200 0.000 1.437 125 G CA -0.014 45.231 45.100 0.242 0.000 0.872 125 G HN 0.181 nan 8.290 nan 0.000 0.566 126 D N -0.557 119.946 120.400 0.172 0.000 2.328 126 D HA 0.397 5.037 4.640 -0.000 0.000 0.221 126 D C 1.868 178.218 176.300 0.083 0.000 1.072 126 D CA 1.043 55.111 54.000 0.112 0.000 0.850 126 D CB -0.130 40.721 40.800 0.085 0.000 0.922 126 D HN 2.173 nan 8.370 nan 0.000 0.516 127 G N -1.219 107.639 108.800 0.097 0.000 2.205 127 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.261 127 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.261 127 G C 1.031 175.941 174.900 0.017 0.000 0.980 127 G CA 1.158 46.297 45.100 0.065 0.000 0.632 127 G HN 0.814 nan 8.290 nan 0.000 0.533 128 Q N -1.667 118.130 119.800 -0.005 0.000 2.622 128 Q HA 0.418 4.758 4.340 -0.000 0.000 0.208 128 Q C 2.470 178.372 176.000 -0.164 0.000 0.911 128 Q CA 1.832 57.596 55.803 -0.066 0.000 0.893 128 Q CB -0.557 28.152 28.738 -0.048 0.000 1.124 128 Q HN 0.649 nan 8.270 nan 0.000 0.634 129 T N -0.110 114.349 114.554 -0.158 0.000 2.942 129 T HA 0.312 4.662 4.350 -0.000 0.000 0.265 129 T C -0.570 173.821 174.700 -0.515 0.000 1.062 129 T CA 0.823 62.708 62.100 -0.358 0.000 1.139 129 T CB -0.110 68.656 68.868 -0.169 0.000 0.883 129 T HN 0.312 nan 8.240 nan 0.000 0.468 130 F N -0.250 119.669 119.950 -0.052 0.000 2.631 130 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 130 F C -0.298 175.521 175.800 0.032 0.000 1.097 130 F CA -2.076 55.934 58.000 0.016 0.000 0.952 130 F CB 1.399 40.445 39.000 0.078 0.000 1.307 130 F HN -0.076 nan 8.300 nan 0.000 0.450 131 I N -0.297 120.449 120.570 0.293 0.000 3.062 131 I HA 0.666 4.836 4.170 -0.000 0.000 0.318 131 I C -2.646 173.589 176.117 0.198 0.000 1.026 131 I CA -2.789 58.630 61.300 0.198 0.000 1.096 131 I CB 1.102 39.183 38.000 0.135 0.000 1.348 131 I HN 0.249 nan 8.210 nan 0.000 0.543 132 P HA 0.029 nan 4.420 nan 0.000 0.261 132 P C 0.174 177.510 177.300 0.060 0.000 1.183 132 P CA 0.211 63.368 63.100 0.094 0.000 0.761 132 P CB 0.438 32.161 31.700 0.040 0.000 0.785 133 L N 3.220 124.473 121.223 0.050 0.000 2.291 133 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 133 L C 2.144 179.022 176.870 0.014 0.000 1.120 133 L CA 1.704 56.557 54.840 0.022 0.000 0.799 133 L CB -1.004 41.037 42.059 -0.029 0.000 0.925 133 L HN 0.366 nan 8.230 nan 0.000 0.446 134 S N -1.209 114.393 115.700 -0.164 0.000 2.547 134 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 134 S C 2.025 176.585 174.600 -0.067 0.000 0.980 134 S CA 0.605 58.552 58.200 -0.421 0.000 0.941 134 S CB -0.819 61.913 63.200 -0.779 0.000 0.763 134 S HN 0.399 nan 8.310 nan 0.000 0.532 135 G N 1.145 109.951 108.800 0.010 0.000 2.559 135 G HA2 0.304 4.264 3.960 -0.000 0.000 0.216 135 G HA3 0.304 4.264 3.960 -0.000 0.000 0.216 135 G C 0.537 175.509 174.900 0.119 0.000 1.126 135 G CA 0.201 45.369 45.100 0.113 0.000 0.778 135 G HN 0.702 nan 8.290 nan 0.000 0.543 136 G N -0.088 108.734 108.800 0.038 0.000 2.377 136 G HA2 0.428 4.388 3.960 -0.000 0.000 0.316 136 G HA3 0.428 4.388 3.960 -0.000 0.000 0.316 136 G C 0.704 175.479 174.900 -0.208 0.000 1.115 136 G CA -0.684 44.381 45.100 -0.058 0.000 0.952 136 G HN 0.147 nan 8.290 nan 0.000 0.441 137 I N 1.942 122.196 120.570 -0.526 0.000 2.361 137 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 137 I C 2.191 178.159 176.117 -0.248 0.000 1.133 137 I CA 1.669 62.558 61.300 -0.685 0.000 1.413 137 I CB 0.197 37.615 38.000 -0.971 0.000 1.073 137 I HN 0.588 nan 8.210 nan 0.000 0.424 138 D N 0.335 120.635 120.400 -0.167 0.000 2.178 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 138 D C 2.059 178.382 176.300 0.039 0.000 0.974 138 D CA 1.197 55.161 54.000 -0.060 0.000 0.841 138 D CB -0.933 39.829 40.800 -0.063 0.000 0.953 138 D HN 0.292 nan 8.370 nan 0.000 0.478 139 V N 0.639 120.574 119.914 0.035 0.000 2.307 139 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 139 V C 2.814 179.046 176.094 0.230 0.000 1.045 139 V CA 1.226 63.589 62.300 0.105 0.000 1.024 139 V CB -0.436 31.443 31.823 0.094 0.000 0.651 139 V HN 0.129 nan 8.190 nan 0.000 0.449 140 V N 0.479 120.520 119.914 0.212 0.000 2.255 140 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 140 V C 2.717 178.966 176.094 0.259 0.000 1.051 140 V CA 2.276 64.765 62.300 0.315 0.000 1.018 140 V CB -1.154 30.809 31.823 0.234 0.000 0.641 140 V HN 0.567 nan 8.190 nan 0.000 0.445 141 A N -0.973 121.946 122.820 0.164 0.000 1.969 141 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 141 A C 2.048 179.735 177.584 0.171 0.000 1.169 141 A CA 2.031 54.160 52.037 0.154 0.000 0.635 141 A CB -0.871 18.164 19.000 0.057 0.000 0.810 141 A HN 0.805 nan 8.150 nan 0.000 0.445 142 H N -0.159 118.952 119.070 0.068 0.000 2.319 142 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 142 H C 1.968 177.282 175.328 -0.022 0.000 1.092 142 H CA 1.977 58.036 56.048 0.017 0.000 1.302 142 H CB 0.141 29.929 29.762 0.044 0.000 1.373 142 H HN 0.389 nan 8.280 nan 0.000 0.497 143 E N 0.363 120.748 120.200 0.310 0.000 2.047 143 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 143 E C 2.369 179.033 176.600 0.107 0.000 0.987 143 E CA 0.725 57.301 56.400 0.294 0.000 0.799 143 E CB -0.591 29.258 29.700 0.248 0.000 0.752 143 E HN 0.413 nan 8.360 nan 0.000 0.449 144 L N 1.289 122.566 121.223 0.090 0.000 2.131 144 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 144 L C 2.064 178.811 176.870 -0.206 0.000 1.092 144 L CA 1.674 56.478 54.840 -0.060 0.000 0.759 144 L CB -0.761 41.358 42.059 0.100 0.000 0.903 144 L HN 0.039 nan 8.230 nan 0.000 0.435 145 T N -1.648 112.853 114.554 -0.087 0.000 2.915 145 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 145 T C 1.699 176.256 174.700 -0.239 0.000 1.071 145 T CA 1.093 63.120 62.100 -0.122 0.000 1.132 145 T CB -0.386 68.498 68.868 0.027 0.000 0.878 145 T HN 0.418 nan 8.240 nan 0.000 0.479 146 H N 1.091 120.006 119.070 -0.258 0.000 2.387 146 H HA 0.091 4.647 4.556 0.000 0.000 0.299 146 H C 2.543 177.510 175.328 -0.601 0.000 1.090 146 H CA 1.307 57.171 56.048 -0.307 0.000 1.332 146 H CB -0.496 29.158 29.762 -0.181 0.000 1.386 146 H HN 0.412 nan 8.280 nan 0.000 0.516 147 A N 0.423 122.646 122.820 -0.995 0.000 1.898 147 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 147 A C 2.845 180.211 177.584 -0.363 0.000 1.181 147 A CA 1.411 52.689 52.037 -1.265 0.000 0.620 147 A CB -0.764 16.812 19.000 -2.372 0.000 0.819 147 A HN 0.213 nan 8.150 nan 0.000 0.442 148 V N -0.253 119.474 119.914 -0.312 0.000 2.287 148 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 148 V C 2.748 178.796 176.094 -0.077 0.000 1.053 148 V CA 2.539 64.732 62.300 -0.178 0.000 1.027 148 V CB -1.323 30.286 31.823 -0.357 0.000 0.646 148 V HN 0.595 nan 8.190 nan 0.000 0.447 149 T N -0.324 114.181 114.554 -0.082 0.000 2.684 149 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 149 T C 1.648 176.350 174.700 0.003 0.000 1.036 149 T CA 1.783 63.877 62.100 -0.011 0.000 1.148 149 T CB -0.439 68.459 68.868 0.050 0.000 0.863 149 T HN 0.476 nan 8.240 nan 0.000 0.436 150 D N 0.101 120.488 120.400 -0.021 0.000 2.182 150 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 150 D C 1.432 177.678 176.300 -0.090 0.000 0.986 150 D CA 1.041 55.017 54.000 -0.039 0.000 0.847 150 D CB -0.286 40.491 40.800 -0.037 0.000 0.942 150 D HN 0.494 nan 8.370 nan 0.000 0.467 151 Y N 0.048 120.339 120.300 -0.015 0.000 2.546 151 Y HA 0.005 4.555 4.550 -0.000 0.000 0.287 151 Y C 2.064 177.945 175.900 -0.032 0.000 1.158 151 Y CA 0.818 58.922 58.100 0.007 0.000 1.307 151 Y CB 0.268 38.749 38.460 0.035 0.000 1.036 151 Y HN 0.047 nan 8.280 nan 0.000 0.532 152 T N -4.690 109.897 114.554 0.056 0.000 2.995 152 T HA 0.337 4.687 4.350 -0.000 0.000 0.170 152 T C 2.115 176.799 174.700 -0.027 0.000 0.844 152 T CA 0.345 62.438 62.100 -0.012 0.000 1.137 152 T CB -0.766 68.053 68.868 -0.081 0.000 2.193 152 T HN -0.093 nan 8.240 nan 0.000 0.384 153 A N 1.110 123.912 122.820 -0.029 0.000 1.933 153 A HA 0.386 4.706 4.320 -0.000 0.000 0.218 153 A C 2.222 179.811 177.584 0.008 0.000 1.175 153 A CA 1.966 53.998 52.037 -0.009 0.000 0.628 153 A CB -1.713 17.294 19.000 0.012 0.000 0.814 153 A HN 2.066 nan 8.150 nan 0.000 0.444 154 G N -1.563 107.246 108.800 0.015 0.000 2.147 154 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 154 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 154 G C 0.062 174.991 174.900 0.049 0.000 1.005 154 G CA 0.150 45.261 45.100 0.017 0.000 0.713 154 G HN 0.554 nan 8.290 nan 0.000 0.515 155 L N 0.282 121.551 121.223 0.077 0.000 2.700 155 L HA 0.086 4.426 4.340 -0.000 0.000 0.276 155 L C 1.480 178.429 176.870 0.131 0.000 1.200 155 L CA 0.036 54.940 54.840 0.107 0.000 0.951 155 L CB 0.174 42.317 42.059 0.141 0.000 1.226 155 L HN 0.212 nan 8.230 nan 0.000 0.489 156 I N 3.736 124.370 120.570 0.107 0.000 2.710 156 I HA -0.184 3.986 4.170 -0.000 0.000 0.286 156 I C 0.360 176.578 176.117 0.168 0.000 1.181 156 I CA 0.344 61.715 61.300 0.117 0.000 1.430 156 I CB 0.112 38.157 38.000 0.075 0.000 1.367 156 I HN 0.417 nan 8.210 nan 0.000 0.577 157 Y N 6.988 127.307 120.300 0.032 0.000 2.971 157 Y HA 0.198 4.748 4.550 -0.000 0.000 0.384 157 Y C 0.278 176.198 175.900 0.033 0.000 1.166 157 Y CA 0.205 58.324 58.100 0.031 0.000 1.973 157 Y CB -0.399 38.066 38.460 0.010 0.000 2.082 157 Y HN 0.528 nan 8.280 nan 0.000 0.420 158 Q N 1.421 121.197 119.800 -0.040 0.000 2.472 158 Q HA 0.278 4.618 4.340 -0.000 0.000 0.281 158 Q C -0.523 175.446 176.000 -0.051 0.000 0.997 158 Q CA -0.702 55.060 55.803 -0.068 0.000 0.828 158 Q CB 1.228 29.966 28.738 0.000 0.000 1.443 158 Q HN 0.458 nan 8.270 nan 0.000 0.390 159 N N 1.057 119.725 118.700 -0.053 0.000 1.279 159 N HA -0.290 4.450 4.740 -0.000 0.000 0.104 159 N C 0.510 175.987 175.510 -0.054 0.000 0.824 159 N CA 1.689 54.707 53.050 -0.053 0.000 0.843 159 N CB -0.728 37.728 38.487 -0.052 0.000 0.916 159 N HN 0.810 nan 8.380 nan 0.000 0.671 160 E N 0.346 120.488 120.200 -0.096 0.000 2.072 160 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 160 E C 1.903 178.576 176.600 0.122 0.000 0.985 160 E CA 1.709 58.036 56.400 -0.121 0.000 0.801 160 E CB -0.188 29.325 29.700 -0.312 0.000 0.750 160 E HN 0.634 nan 8.360 nan 0.000 0.452 161 S N 0.320 116.072 115.700 0.086 0.000 2.399 161 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 161 S C 2.137 176.816 174.600 0.131 0.000 1.022 161 S CA 1.041 59.319 58.200 0.131 0.000 0.983 161 S CB -0.488 62.767 63.200 0.092 0.000 0.803 161 S HN 0.300 nan 8.310 nan 0.000 0.480 162 G N 1.188 110.020 108.800 0.054 0.000 2.403 162 G HA2 0.202 4.162 3.960 -0.000 0.000 0.216 162 G HA3 0.202 4.162 3.960 -0.000 0.000 0.216 162 G C 1.625 176.505 174.900 -0.034 0.000 1.154 162 G CA 0.539 45.606 45.100 -0.054 0.000 0.784 162 G HN 0.751 nan 8.290 nan 0.000 0.538 163 A N 0.688 123.557 122.820 0.082 0.000 1.969 163 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 163 A C 2.339 180.074 177.584 0.253 0.000 1.169 163 A CA 1.001 53.155 52.037 0.195 0.000 0.635 163 A CB -0.277 18.948 19.000 0.377 0.000 0.810 163 A HN 0.378 nan 8.150 nan 0.000 0.445 164 I N -0.105 120.648 120.570 0.306 0.000 2.252 164 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 164 I C 2.500 178.739 176.117 0.202 0.000 1.102 164 I CA 1.206 62.648 61.300 0.237 0.000 1.385 164 I CB -0.441 37.709 38.000 0.249 0.000 1.064 164 I HN 0.403 nan 8.210 nan 0.000 0.414 165 N N 1.175 120.001 118.700 0.210 0.000 2.036 165 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 165 N C 1.780 177.433 175.510 0.238 0.000 1.037 165 N CA 1.747 54.947 53.050 0.250 0.000 0.855 165 N CB -0.082 38.612 38.487 0.345 0.000 1.033 165 N HN 0.249 nan 8.380 nan 0.000 0.423 166 E N 0.610 120.954 120.200 0.239 0.000 2.051 166 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 166 E C 1.876 178.546 176.600 0.118 0.000 0.991 166 E CA 1.103 57.626 56.400 0.205 0.000 0.799 166 E CB -0.517 29.251 29.700 0.113 0.000 0.748 166 E HN 0.488 nan 8.360 nan 0.000 0.449 167 A N 1.327 124.220 122.820 0.122 0.000 1.933 167 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 167 A C 2.196 179.812 177.584 0.053 0.000 1.175 167 A CA 0.924 53.013 52.037 0.087 0.000 0.628 167 A CB -0.427 18.617 19.000 0.072 0.000 0.814 167 A HN 0.150 nan 8.150 nan 0.000 0.444 168 I N 0.107 120.742 120.570 0.108 0.000 2.208 168 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 168 I C 2.558 178.741 176.117 0.111 0.000 1.097 168 I CA 1.748 63.152 61.300 0.173 0.000 1.363 168 I CB -1.398 36.758 38.000 0.260 0.000 1.051 168 I HN 0.231 nan 8.210 nan 0.000 0.413 169 S N 0.416 116.043 115.700 -0.122 0.000 2.383 169 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 169 S C 1.552 176.054 174.600 -0.162 0.000 1.026 169 S CA 1.166 59.120 58.200 -0.411 0.000 0.981 169 S CB -0.125 62.198 63.200 -1.462 0.000 0.818 169 S HN 0.425 nan 8.310 nan 0.000 0.472 170 D N 1.231 121.635 120.400 0.008 0.000 2.149 170 D HA 0.049 4.689 4.640 -0.000 0.000 0.201 170 D C 1.822 178.138 176.300 0.026 0.000 0.972 170 D CA 0.640 54.733 54.000 0.154 0.000 0.835 170 D CB -0.257 40.649 40.800 0.177 0.000 0.966 170 D HN 0.352 nan 8.370 nan 0.000 0.476 171 I N 0.008 120.534 120.570 -0.074 0.000 2.142 171 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 171 I C 1.990 177.909 176.117 -0.330 0.000 1.078 171 I CA 0.973 62.121 61.300 -0.253 0.000 1.343 171 I CB -0.215 37.489 38.000 -0.493 0.000 1.046 171 I HN -0.104 nan 8.210 nan 0.000 0.405 172 F N 0.822 120.755 119.950 -0.028 0.000 2.325 172 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 172 F C 2.479 178.176 175.800 -0.170 0.000 1.090 172 F CA 1.116 59.068 58.000 -0.080 0.000 1.392 172 F CB -1.200 37.840 39.000 0.066 0.000 1.053 172 F HN -0.003 nan 8.300 nan 0.000 0.521 173 G N -0.941 107.895 108.800 0.059 0.000 2.422 173 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 173 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 173 G C 1.773 176.624 174.900 -0.083 0.000 1.146 173 G CA 1.490 46.598 45.100 0.014 0.000 0.769 173 G HN 0.279 nan 8.290 nan 0.000 0.547 174 T N 1.239 115.732 114.554 -0.102 0.000 2.777 174 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 174 T C 2.432 177.030 174.700 -0.170 0.000 1.040 174 T CA 0.700 62.697 62.100 -0.170 0.000 1.141 174 T CB -0.179 68.553 68.868 -0.226 0.000 0.868 174 T HN 0.143 nan 8.240 nan 0.000 0.444 175 L N 0.832 121.917 121.223 -0.229 0.000 2.083 175 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 175 L C 2.590 179.267 176.870 -0.322 0.000 1.083 175 L CA 0.804 55.512 54.840 -0.221 0.000 0.752 175 L CB -0.668 41.289 42.059 -0.169 0.000 0.899 175 L HN 0.158 nan 8.230 nan 0.000 0.433 176 V N -0.175 119.442 119.914 -0.495 0.000 2.427 176 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 176 V C 2.449 178.472 176.094 -0.119 0.000 1.051 176 V CA 1.854 63.901 62.300 -0.422 0.000 1.048 176 V CB -0.436 31.170 31.823 -0.362 0.000 0.666 176 V HN 0.492 nan 8.190 nan 0.000 0.456 177 E N -0.315 119.795 120.200 -0.150 0.000 2.110 177 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 177 E C 2.058 178.551 176.600 -0.178 0.000 0.988 177 E CA 1.500 57.787 56.400 -0.189 0.000 0.804 177 E CB -0.146 29.389 29.700 -0.275 0.000 0.745 177 E HN 0.599 nan 8.360 nan 0.000 0.458 178 F N -0.554 119.289 119.950 -0.177 0.000 2.206 178 F HA -0.136 4.391 4.527 0.000 0.000 0.298 178 F C 2.155 177.937 175.800 -0.030 0.000 1.090 178 F CA 1.170 59.094 58.000 -0.128 0.000 1.323 178 F CB -0.444 38.452 39.000 -0.174 0.000 1.028 178 F HN 0.161 nan 8.300 nan 0.000 0.492 179 Y N 0.718 121.054 120.300 0.059 0.000 2.128 179 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 179 Y C 2.321 178.245 175.900 0.041 0.000 1.154 179 Y CA 1.475 59.612 58.100 0.062 0.000 1.149 179 Y CB -0.712 37.787 38.460 0.065 0.000 0.976 179 Y HN -0.016 nan 8.280 nan 0.000 0.505 180 A N 0.019 122.848 122.820 0.015 0.000 1.968 180 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 180 A C 1.290 178.830 177.584 -0.073 0.000 1.169 180 A CA 1.144 53.154 52.037 -0.045 0.000 0.638 180 A CB -0.618 18.412 19.000 0.050 0.000 0.812 180 A HN 0.680 nan 8.150 nan 0.000 0.446 181 N N -2.936 115.718 118.700 -0.078 0.000 2.780 181 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 181 N C -0.232 175.224 175.510 -0.091 0.000 1.102 181 N CA 1.503 54.504 53.050 -0.083 0.000 0.697 181 N CB -1.976 36.481 38.487 -0.050 0.000 1.028 181 N HN 0.826 nan 8.380 nan 0.000 0.554 182 K N 1.064 121.397 120.400 -0.112 0.000 2.449 182 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 182 K C 0.671 177.189 176.600 -0.137 0.000 0.989 182 K CA -0.000 56.233 56.287 -0.090 0.000 0.916 182 K CB 0.173 32.647 32.500 -0.044 0.000 1.136 182 K HN 0.376 nan 8.250 nan 0.000 0.439 183 N N 1.513 120.137 118.700 -0.127 0.000 2.714 183 N HA -0.109 4.631 4.740 -0.000 0.000 0.252 183 N C -2.269 173.088 175.510 -0.256 0.000 1.014 183 N CA 1.018 53.982 53.050 -0.144 0.000 0.735 183 N CB -1.257 37.171 38.487 -0.097 0.000 0.924 183 N HN 0.707 nan 8.380 nan 0.000 0.540 184 P HA 0.241 nan 4.420 nan 0.000 0.275 184 P C -0.119 176.727 177.300 -0.757 0.000 1.228 184 P CA 0.332 62.933 63.100 -0.830 0.000 0.786 184 P CB 0.888 31.676 31.700 -1.520 0.000 0.927 185 D N -0.297 119.686 120.400 -0.695 0.000 2.759 185 D HA 0.274 4.914 4.640 -0.000 0.000 0.321 185 D C -1.044 175.171 176.300 -0.143 0.000 1.267 185 D CA -0.632 53.229 54.000 -0.232 0.000 0.933 185 D CB -0.079 40.690 40.800 -0.051 0.000 1.431 185 D HN 0.231 nan 8.370 nan 0.000 0.504 186 W N 0.244 121.633 121.300 0.147 0.000 3.151 186 W HA 0.309 4.969 4.660 -0.000 0.000 0.424 186 W C -0.140 176.401 176.519 0.037 0.000 1.012 186 W CA -0.388 57.042 57.345 0.141 0.000 2.018 186 W CB 0.472 30.024 29.460 0.154 0.000 1.087 186 W HN 0.065 nan 8.180 nan 0.000 0.740 187 E N 0.728 121.012 120.200 0.139 0.000 2.232 187 E HA 0.391 4.741 4.350 -0.000 0.000 0.265 187 E C -0.183 176.433 176.600 0.028 0.000 1.001 187 E CA -0.790 55.663 56.400 0.089 0.000 0.870 187 E CB 2.266 32.011 29.700 0.074 0.000 1.175 187 E HN -0.191 nan 8.360 nan 0.000 0.407 188 I N 0.621 121.192 120.570 0.002 0.000 2.389 188 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 188 I C 1.096 177.178 176.117 -0.058 0.000 0.999 188 I CA -0.158 61.129 61.300 -0.020 0.000 1.129 188 I CB 0.460 38.457 38.000 -0.005 0.000 1.288 188 I HN 0.832 nan 8.210 nan 0.000 0.444 189 G N 5.370 114.161 108.800 -0.016 0.000 2.157 189 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 189 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 189 G C 0.964 175.914 174.900 0.083 0.000 0.979 189 G CA 0.444 45.576 45.100 0.053 0.000 0.650 189 G HN 0.724 nan 8.290 nan 0.000 0.529 190 E N 0.919 121.137 120.200 0.029 0.000 2.209 190 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 190 E C 1.244 177.890 176.600 0.077 0.000 0.993 190 E CA 1.570 58.004 56.400 0.057 0.000 0.819 190 E CB -0.365 29.352 29.700 0.028 0.000 0.745 190 E HN 0.430 nan 8.360 nan 0.000 0.477 191 D N 0.902 121.336 120.400 0.057 0.000 2.312 191 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 191 D C 1.822 178.183 176.300 0.102 0.000 0.964 191 D CA 1.429 55.462 54.000 0.055 0.000 0.877 191 D CB 0.528 41.339 40.800 0.019 0.000 0.924 191 D HN 0.358 nan 8.370 nan 0.000 0.515 192 V N -3.028 116.993 119.914 0.178 0.000 3.432 192 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 192 V C 0.163 176.465 176.094 0.348 0.000 1.464 192 V CA -0.684 61.773 62.300 0.262 0.000 1.046 192 V CB -0.689 31.314 31.823 0.301 0.000 0.887 192 V HN -0.127 nan 8.190 nan 0.000 0.441 193 Y N 3.628 123.956 120.300 0.046 0.000 2.304 193 Y HA 0.470 5.020 4.550 -0.000 0.000 0.328 193 Y C 1.200 176.974 175.900 -0.209 0.000 1.123 193 Y CA 0.269 58.200 58.100 -0.281 0.000 1.218 193 Y CB 0.796 39.068 38.460 -0.314 0.000 1.207 193 Y HN 0.585 nan 8.280 nan 0.000 0.495 194 T N 5.019 119.100 114.554 -0.789 0.000 2.898 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.464 194 T C -2.011 172.541 174.700 -0.246 0.000 0.778 194 T CA 0.094 61.845 62.100 -0.581 0.000 2.398 194 T CB -1.084 67.356 68.868 -0.712 0.000 1.647 194 T HN 0.647 nan 8.240 nan 0.000 0.549 195 P HA 0.015 nan 4.420 nan 0.000 0.222 195 P C 1.664 178.929 177.300 -0.058 0.000 1.147 195 P CA 1.459 64.521 63.100 -0.063 0.000 0.790 195 P CB -0.411 31.273 31.700 -0.027 0.000 0.780 196 G N -1.035 107.715 108.800 -0.083 0.000 2.985 196 G HA2 0.183 4.143 3.960 -0.000 0.000 0.209 196 G HA3 0.183 4.143 3.960 -0.000 0.000 0.209 196 G C 0.518 175.384 174.900 -0.058 0.000 1.165 196 G CA -0.051 45.013 45.100 -0.059 0.000 0.776 196 G HN 0.237 nan 8.290 nan 0.000 0.541 197 I N 0.767 121.291 120.570 -0.075 0.000 2.418 197 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 197 I C -0.240 175.867 176.117 -0.017 0.000 1.008 197 I CA -0.511 60.761 61.300 -0.046 0.000 1.104 197 I CB 2.187 40.150 38.000 -0.062 0.000 1.264 197 I HN -0.161 nan 8.210 nan 0.000 0.438 198 S N 3.246 118.948 115.700 0.003 0.000 2.610 198 S HA 0.553 5.023 4.470 -0.000 0.000 0.273 198 S C 0.963 175.587 174.600 0.040 0.000 1.274 198 S CA 0.642 58.853 58.200 0.019 0.000 1.023 198 S CB 1.288 64.496 63.200 0.014 0.000 0.962 198 S HN 1.066 nan 8.310 nan 0.000 0.523 199 G N 2.440 111.271 108.800 0.051 0.000 2.184 199 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 199 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 199 G C -0.169 174.799 174.900 0.114 0.000 0.975 199 G CA 0.515 45.655 45.100 0.067 0.000 0.642 199 G HN 0.812 nan 8.290 nan 0.000 0.536 200 D N -0.018 120.469 120.400 0.145 0.000 2.569 200 D HA 0.813 5.453 4.640 -0.000 0.000 0.266 200 D C 0.452 176.855 176.300 0.172 0.000 1.164 200 D CA 0.082 54.227 54.000 0.242 0.000 1.071 200 D CB 1.266 42.231 40.800 0.275 0.000 1.183 200 D HN 1.012 nan 8.370 nan 0.000 0.613 201 S N -1.820 113.867 115.700 -0.023 0.000 2.661 201 S HA 0.272 4.742 4.470 -0.000 0.000 0.268 201 S C 0.271 174.231 174.600 -1.066 0.000 1.162 201 S CA -0.786 57.215 58.200 -0.331 0.000 0.817 201 S CB 0.848 63.960 63.200 -0.146 0.000 1.141 201 S HN 0.305 nan 8.310 nan 0.000 0.477 202 L N 0.686 121.327 121.223 -0.970 0.000 2.044 202 L HA 0.416 4.756 4.340 -0.000 0.000 0.205 202 L C 0.837 177.295 176.870 -0.688 0.000 1.075 202 L CA 1.705 55.965 54.840 -0.965 0.000 0.747 202 L CB -0.678 41.075 42.059 -0.510 0.000 0.903 202 L HN 0.745 nan 8.230 nan 0.000 0.435 203 R N -1.992 118.266 120.500 -0.404 0.000 2.774 203 R HA 0.461 4.801 4.340 -0.000 0.000 0.272 203 R C -1.164 175.196 176.300 0.099 0.000 1.000 203 R CA -0.496 55.550 56.100 -0.090 0.000 0.906 203 R CB 1.869 32.179 30.300 0.016 0.000 1.227 203 R HN -0.021 nan 8.270 nan 0.000 0.468 204 S N 1.287 117.141 115.700 0.258 0.000 2.502 204 S HA 0.315 4.785 4.470 -0.000 0.000 0.304 204 S C 0.679 175.324 174.600 0.075 0.000 1.097 204 S CA -0.639 57.667 58.200 0.177 0.000 1.045 204 S CB 1.214 64.504 63.200 0.151 0.000 1.019 204 S HN 0.663 nan 8.310 nan 0.000 0.481 205 M N 3.103 122.745 119.600 0.069 0.000 2.388 205 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 205 M C 2.159 178.313 176.300 -0.242 0.000 1.088 205 M CA 0.954 56.267 55.300 0.022 0.000 1.134 205 M CB -0.269 32.462 32.600 0.218 0.000 1.384 205 M HN 0.807 nan 8.290 nan 0.000 0.447 206 S N -0.874 114.553 115.700 -0.454 0.000 2.414 206 S HA -0.056 4.413 4.470 -0.000 0.000 0.227 206 S C 0.672 174.917 174.600 -0.592 0.000 1.022 206 S CA 0.795 58.324 58.200 -1.119 0.000 0.958 206 S CB -0.018 62.506 63.200 -1.126 0.000 0.797 206 S HN 0.388 nan 8.310 nan 0.000 0.493 207 D N 1.089 121.306 120.400 -0.304 0.000 2.586 207 D HA 0.416 5.056 4.640 -0.000 0.000 0.254 207 D C -2.501 173.738 176.300 -0.101 0.000 1.248 207 D CA -2.138 51.749 54.000 -0.189 0.000 0.843 207 D CB 1.298 41.992 40.800 -0.178 0.000 1.332 207 D HN -0.084 nan 8.370 nan 0.000 0.523 208 P HA -0.119 nan 4.420 nan 0.000 0.217 208 P C 1.179 178.502 177.300 0.038 0.000 1.148 208 P CA 1.211 64.334 63.100 0.039 0.000 0.828 208 P CB 0.297 32.035 31.700 0.063 0.000 0.783 209 A N -0.091 122.736 122.820 0.012 0.000 2.121 209 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 209 A C 2.209 179.740 177.584 -0.087 0.000 1.154 209 A CA 1.377 53.418 52.037 0.007 0.000 0.679 209 A CB -1.149 17.872 19.000 0.035 0.000 0.795 209 A HN 0.172 nan 8.150 nan 0.000 0.458 210 K N -1.172 119.101 120.400 -0.212 0.000 2.160 210 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 210 K C 0.116 176.354 176.600 -0.604 0.000 1.047 210 K CA 1.657 57.664 56.287 -0.467 0.000 0.930 210 K CB -0.252 31.846 32.500 -0.670 0.000 0.720 210 K HN 0.563 nan 8.250 nan 0.000 0.450 211 Y N -0.573 119.725 120.300 -0.003 0.000 2.734 211 Y HA 0.326 4.876 4.550 0.000 0.000 0.278 211 Y C 0.850 176.752 175.900 0.003 0.000 1.108 211 Y CA -0.234 57.863 58.100 -0.005 0.000 1.211 211 Y CB 1.020 39.464 38.460 -0.027 0.000 1.182 211 Y HN 0.258 nan 8.280 nan 0.000 0.547 212 G N -0.230 108.621 108.800 0.084 0.000 2.143 212 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 212 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 212 G C -0.360 174.588 174.900 0.079 0.000 0.981 212 G CA -0.039 45.104 45.100 0.072 0.000 0.665 212 G HN 0.293 nan 8.290 nan 0.000 0.528 213 D N 1.449 121.909 120.400 0.100 0.000 2.175 213 D HA 0.467 5.107 4.640 -0.000 0.000 0.248 213 D C -1.953 174.420 176.300 0.121 0.000 1.047 213 D CA -1.261 52.804 54.000 0.108 0.000 0.883 213 D CB 1.770 42.645 40.800 0.124 0.000 1.180 213 D HN 0.147 nan 8.370 nan 0.000 0.438 214 P HA 0.073 nan 4.420 nan 0.000 0.271 214 P C -0.165 177.256 177.300 0.202 0.000 1.218 214 P CA -0.156 63.049 63.100 0.175 0.000 0.780 214 P CB 0.844 32.651 31.700 0.180 0.000 0.901 215 D N -0.842 119.724 120.400 0.276 0.000 2.535 215 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 215 D C 0.028 176.645 176.300 0.529 0.000 1.238 215 D CA 0.065 54.274 54.000 0.350 0.000 0.824 215 D CB -0.265 40.769 40.800 0.390 0.000 1.045 215 D HN 0.405 nan 8.370 nan 0.000 0.500 216 H N -0.684 118.546 119.070 0.266 0.000 3.085 216 H HA 0.058 4.614 4.556 -0.000 0.000 0.356 216 H C -0.762 174.680 175.328 0.189 0.000 1.178 216 H CA -0.571 55.579 56.048 0.169 0.000 1.214 216 H CB 1.322 31.006 29.762 -0.129 0.000 1.881 216 H HN -0.173 nan 8.280 nan 0.000 0.538 217 Y N 3.083 123.287 120.300 -0.160 0.000 2.256 217 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 217 Y C 2.442 178.417 175.900 0.124 0.000 1.155 217 Y CA 2.454 60.575 58.100 0.035 0.000 1.203 217 Y CB 0.112 38.560 38.460 -0.019 0.000 0.980 217 Y HN 0.572 nan 8.280 nan 0.000 0.530 218 S N -0.998 114.914 115.700 0.353 0.000 2.474 218 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 218 S C 1.376 176.007 174.600 0.052 0.000 0.997 218 S CA 0.884 59.191 58.200 0.177 0.000 0.949 218 S CB -0.302 63.001 63.200 0.170 0.000 0.766 218 S HN 0.490 nan 8.310 nan 0.000 0.517 219 K N 1.520 121.974 120.400 0.090 0.000 2.440 219 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 219 K C 0.320 176.952 176.600 0.053 0.000 1.025 219 K CA -0.393 55.935 56.287 0.068 0.000 1.135 219 K CB 0.358 32.928 32.500 0.117 0.000 0.856 219 K HN 0.537 nan 8.250 nan 0.000 0.502 220 R N 0.669 121.146 120.500 -0.038 0.000 2.623 220 R HA -0.015 4.325 4.340 -0.000 0.000 0.271 220 R C -0.702 175.593 176.300 -0.008 0.000 1.043 220 R CA -0.258 55.808 56.100 -0.056 0.000 1.083 220 R CB 0.139 30.248 30.300 -0.318 0.000 0.974 220 R HN -0.024 nan 8.270 nan 0.000 0.436 221 Y N 2.696 122.962 120.300 -0.057 0.000 2.335 221 Y HA 0.123 4.673 4.550 -0.000 0.000 0.331 221 Y C 0.279 176.136 175.900 -0.070 0.000 1.094 221 Y CA 0.274 58.349 58.100 -0.042 0.000 1.253 221 Y CB 1.318 39.776 38.460 -0.004 0.000 1.203 221 Y HN 0.830 nan 8.280 nan 0.000 0.508 222 T N 1.717 115.845 114.554 -0.710 0.000 3.200 222 T HA 0.400 4.750 4.350 -0.000 0.000 0.284 222 T C 0.721 175.015 174.700 -0.677 0.000 1.009 222 T CA 0.008 61.777 62.100 -0.552 0.000 0.907 222 T CB -0.266 68.413 68.868 -0.315 0.000 1.120 222 T HN 0.772 nan 8.240 nan 0.000 0.534 223 G N 1.648 109.630 108.800 -1.363 0.000 2.494 223 G HA2 0.405 4.365 3.960 -0.000 0.000 0.270 223 G HA3 0.405 4.365 3.960 -0.000 0.000 0.270 223 G C 0.959 175.723 174.900 -0.226 0.000 1.423 223 G CA 0.256 44.949 45.100 -0.678 0.000 1.055 223 G HN 0.370 nan 8.290 nan 0.000 0.536 224 T N -2.671 111.918 114.554 0.058 0.000 3.023 224 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 224 T C 0.746 175.554 174.700 0.180 0.000 1.038 224 T CA -0.117 62.041 62.100 0.096 0.000 0.962 224 T CB 0.254 69.151 68.868 0.047 0.000 1.018 224 T HN 0.296 nan 8.240 nan 0.000 0.521 225 Q N 1.904 121.874 119.800 0.283 0.000 2.492 225 Q HA 0.179 4.519 4.340 -0.000 0.000 0.238 225 Q C 0.202 176.284 176.000 0.137 0.000 1.045 225 Q CA 0.308 56.208 55.803 0.162 0.000 0.934 225 Q CB 0.123 28.919 28.738 0.096 0.000 1.276 225 Q HN 0.452 nan 8.270 nan 0.000 0.521 226 D N 0.651 121.102 120.400 0.085 0.000 2.708 226 D HA -0.247 4.393 4.640 -0.000 0.000 0.236 226 D C -0.947 175.400 176.300 0.078 0.000 1.146 226 D CA 1.130 55.188 54.000 0.097 0.000 0.662 226 D CB -1.577 39.267 40.800 0.075 0.000 1.059 226 D HN 0.897 nan 8.370 nan 0.000 0.428 227 N N -1.338 117.405 118.700 0.072 0.000 2.725 227 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 227 N C 0.773 176.295 175.510 0.019 0.000 1.103 227 N CA 1.413 54.478 53.050 0.026 0.000 0.707 227 N CB -1.208 37.247 38.487 -0.053 0.000 1.043 227 N HN 0.909 nan 8.380 nan 0.000 0.553 228 G N -1.563 107.299 108.800 0.103 0.000 2.171 228 G HA2 0.134 4.094 3.960 -0.000 0.000 0.238 228 G HA3 0.134 4.094 3.960 -0.000 0.000 0.238 228 G C 0.803 175.822 174.900 0.198 0.000 1.039 228 G CA 0.521 45.696 45.100 0.126 0.000 0.759 228 G HN 1.557 nan 8.290 nan 0.000 0.501 229 G N -2.259 106.679 108.800 0.230 0.000 2.182 229 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.248 229 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.248 229 G C 1.663 176.604 174.900 0.067 0.000 1.042 229 G CA 1.409 46.610 45.100 0.167 0.000 0.775 229 G HN 2.165 nan 8.290 nan 0.000 0.501 230 V N -3.515 116.372 119.914 -0.045 0.000 2.594 230 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 230 V C 1.931 177.934 176.094 -0.151 0.000 1.069 230 V CA 2.492 64.683 62.300 -0.182 0.000 1.082 230 V CB -0.638 30.854 31.823 -0.552 0.000 0.680 230 V HN 0.514 nan 8.190 nan 0.000 0.469 231 H N -0.819 118.278 119.070 0.044 0.000 2.539 231 H HA 0.450 5.006 4.556 -0.000 0.000 0.269 231 H C 1.630 176.998 175.328 0.067 0.000 0.980 231 H CA 0.847 56.945 56.048 0.084 0.000 1.152 231 H CB 0.248 30.055 29.762 0.076 0.000 1.407 231 H HN 0.450 nan 8.280 nan 0.000 0.564 232 I N -0.652 120.003 120.570 0.140 0.000 3.196 232 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 232 I C 1.368 177.576 176.117 0.151 0.000 1.105 232 I CA 0.093 61.454 61.300 0.103 0.000 1.482 232 I CB 0.095 38.095 38.000 0.001 0.000 1.400 232 I HN 0.073 nan 8.210 nan 0.000 0.464 233 N N 1.341 120.151 118.700 0.184 0.000 2.512 233 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 233 N C 1.865 177.578 175.510 0.338 0.000 1.073 233 N CA 1.328 54.545 53.050 0.279 0.000 0.911 233 N CB -0.265 38.386 38.487 0.274 0.000 0.964 233 N HN 0.373 nan 8.380 nan 0.000 0.447 234 S N -0.475 115.363 115.700 0.230 0.000 2.440 234 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 234 S C 2.077 176.757 174.600 0.132 0.000 1.010 234 S CA 1.079 59.386 58.200 0.179 0.000 0.972 234 S CB -0.820 62.469 63.200 0.149 0.000 0.774 234 S HN 0.331 nan 8.310 nan 0.000 0.501 235 G N 1.652 110.538 108.800 0.144 0.000 2.448 235 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.219 235 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.219 235 G C 1.296 176.247 174.900 0.084 0.000 1.127 235 G CA 0.764 45.928 45.100 0.107 0.000 0.766 235 G HN 0.597 nan 8.290 nan 0.000 0.552 236 I N 0.649 121.296 120.570 0.130 0.000 2.252 236 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 236 I C 2.324 178.396 176.117 -0.075 0.000 1.102 236 I CA 0.561 61.922 61.300 0.103 0.000 1.385 236 I CB -0.044 38.132 38.000 0.294 0.000 1.064 236 I HN 0.064 nan 8.210 nan 0.000 0.414 237 I N 0.524 120.998 120.570 -0.161 0.000 2.406 237 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 237 I C 2.126 178.161 176.117 -0.137 0.000 1.122 237 I CA 1.172 62.347 61.300 -0.208 0.000 1.431 237 I CB -1.589 36.279 38.000 -0.219 0.000 1.087 237 I HN 0.259 nan 8.210 nan 0.000 0.424 238 N N 1.524 120.184 118.700 -0.065 0.000 2.104 238 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 238 N C 1.839 177.304 175.510 -0.077 0.000 1.024 238 N CA 1.280 54.303 53.050 -0.045 0.000 0.853 238 N CB -0.303 38.200 38.487 0.026 0.000 1.008 238 N HN 0.269 nan 8.380 nan 0.000 0.424 239 K N 1.139 121.484 120.400 -0.092 0.000 2.057 239 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 239 K C 1.804 178.293 176.600 -0.184 0.000 1.049 239 K CA 1.301 57.503 56.287 -0.140 0.000 0.931 239 K CB -0.532 31.871 32.500 -0.162 0.000 0.714 239 K HN 0.114 nan 8.250 nan 0.000 0.440 240 A N 0.552 123.219 122.820 -0.256 0.000 1.908 240 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 240 A C 2.382 179.760 177.584 -0.343 0.000 1.181 240 A CA 2.122 53.917 52.037 -0.404 0.000 0.627 240 A CB -1.099 17.429 19.000 -0.786 0.000 0.818 240 A HN 0.448 nan 8.150 nan 0.000 0.445 241 A N -1.610 121.024 122.820 -0.310 0.000 1.898 241 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 241 A C 2.126 179.523 177.584 -0.311 0.000 1.181 241 A CA 1.591 53.409 52.037 -0.365 0.000 0.620 241 A CB -0.808 17.873 19.000 -0.531 0.000 0.819 241 A HN 0.754 nan 8.150 nan 0.000 0.442 242 Y N 0.593 120.637 120.300 -0.427 0.000 2.128 242 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 242 Y C 1.904 177.450 175.900 -0.591 0.000 1.154 242 Y CA 1.993 59.658 58.100 -0.725 0.000 1.149 242 Y CB -0.334 37.752 38.460 -0.623 0.000 0.976 242 Y HN 0.213 nan 8.280 nan 0.000 0.505 243 L N -0.435 120.530 121.223 -0.429 0.000 2.056 243 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 243 L C 2.457 179.106 176.870 -0.369 0.000 1.078 243 L CA 1.297 55.891 54.840 -0.410 0.000 0.749 243 L CB -0.524 41.406 42.059 -0.214 0.000 0.901 243 L HN 0.271 nan 8.230 nan 0.000 0.433 244 I N -0.974 119.425 120.570 -0.286 0.000 2.208 244 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 244 I C 2.793 178.777 176.117 -0.222 0.000 1.097 244 I CA 1.556 62.749 61.300 -0.178 0.000 1.363 244 I CB -0.247 37.719 38.000 -0.058 0.000 1.051 244 I HN 0.233 nan 8.210 nan 0.000 0.413 245 S N -0.237 115.260 115.700 -0.338 0.000 2.362 245 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 245 S C 1.893 176.249 174.600 -0.406 0.000 1.032 245 S CA 0.948 58.964 58.200 -0.308 0.000 0.973 245 S CB 0.098 63.150 63.200 -0.247 0.000 0.849 245 S HN 0.353 nan 8.310 nan 0.000 0.465 246 Q N 0.314 119.685 119.800 -0.714 0.000 2.352 246 Q HA 0.331 4.671 4.340 -0.000 0.000 0.212 246 Q C 1.155 176.866 176.000 -0.481 0.000 0.888 246 Q CA 0.592 55.989 55.803 -0.676 0.000 0.934 246 Q CB 0.325 28.357 28.738 -1.177 0.000 1.093 246 Q HN 0.612 nan 8.270 nan 0.000 0.523 247 G N 0.076 108.613 108.800 -0.439 0.000 2.829 247 G HA2 0.140 4.100 3.960 -0.000 0.000 0.628 247 G HA3 0.140 4.100 3.960 -0.000 0.000 0.628 247 G C 0.035 174.799 174.900 -0.227 0.000 1.412 247 G CA -0.050 44.892 45.100 -0.265 0.000 0.864 247 G HN 0.727 nan 8.290 nan 0.000 0.544 248 G N -2.342 106.389 108.800 -0.114 0.000 2.361 248 G HA2 0.634 4.594 3.960 -0.000 0.000 0.305 248 G HA3 0.634 4.594 3.960 -0.000 0.000 0.305 248 G C -0.737 174.161 174.900 -0.004 0.000 1.367 248 G CA 0.518 45.590 45.100 -0.048 0.000 0.951 248 G HN 1.767 nan 8.290 nan 0.000 0.615 249 T N 0.333 114.903 114.554 0.026 0.000 2.786 249 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 249 T C -0.961 173.803 174.700 0.107 0.000 0.992 249 T CA -0.232 61.900 62.100 0.053 0.000 0.954 249 T CB 1.298 70.181 68.868 0.025 0.000 0.934 249 T HN 0.813 nan 8.240 nan 0.000 0.440 250 H N 1.844 120.923 119.070 0.015 0.000 2.744 250 H HA 0.339 4.895 4.556 -0.000 0.000 0.339 250 H C -0.748 174.662 175.328 0.137 0.000 1.004 250 H CA -1.007 55.050 56.048 0.015 0.000 1.257 250 H CB 0.181 29.985 29.762 0.069 0.000 1.552 250 H HN 0.685 nan 8.280 nan 0.000 0.522 251 Y N 3.204 123.352 120.300 -0.254 0.000 3.225 251 Y HA -0.267 4.282 4.550 -0.000 0.000 0.211 251 Y C 1.649 177.503 175.900 -0.076 0.000 1.223 251 Y CA 1.741 59.720 58.100 -0.201 0.000 1.284 251 Y CB -1.497 36.796 38.460 -0.279 0.000 1.367 251 Y HN 1.104 nan 8.280 nan 0.000 0.566 252 G N -2.314 106.517 108.800 0.051 0.000 2.176 252 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 252 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 252 G C -0.156 174.781 174.900 0.061 0.000 0.979 252 G CA -0.114 45.014 45.100 0.047 0.000 0.641 252 G HN 0.631 nan 8.290 nan 0.000 0.530 253 V N 1.789 121.758 119.914 0.091 0.000 2.370 253 V HA 0.627 4.747 4.120 -0.000 0.000 0.279 253 V C 0.545 176.684 176.094 0.075 0.000 1.029 253 V CA -0.270 62.083 62.300 0.087 0.000 0.870 253 V CB 1.639 33.533 31.823 0.117 0.000 0.984 253 V HN 0.309 nan 8.190 nan 0.000 0.451 254 S N 3.945 119.671 115.700 0.044 0.000 2.537 254 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 254 S C -0.222 174.385 174.600 0.011 0.000 1.272 254 S CA -0.472 57.742 58.200 0.023 0.000 1.050 254 S CB 1.452 64.658 63.200 0.010 0.000 0.961 254 S HN 0.494 nan 8.310 nan 0.000 0.496 255 V N 3.777 123.684 119.914 -0.011 0.000 2.487 255 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 255 V C -0.243 175.814 176.094 -0.062 0.000 1.028 255 V CA -0.862 61.416 62.300 -0.036 0.000 0.860 255 V CB 1.774 33.562 31.823 -0.059 0.000 0.991 255 V HN 0.662 nan 8.190 nan 0.000 0.427 256 V N 4.302 124.183 119.914 -0.056 0.000 2.427 256 V HA 0.438 4.558 4.120 -0.000 0.000 0.268 256 V C 1.145 177.180 176.094 -0.098 0.000 1.046 256 V CA 0.032 62.291 62.300 -0.069 0.000 0.970 256 V CB 0.952 32.745 31.823 -0.051 0.000 1.001 256 V HN 0.991 nan 8.190 nan 0.000 0.476 257 G N 4.026 112.749 108.800 -0.128 0.000 2.503 257 G HA2 0.467 4.427 3.960 -0.000 0.000 0.257 257 G HA3 0.467 4.427 3.960 -0.000 0.000 0.257 257 G C 0.541 175.363 174.900 -0.130 0.000 1.214 257 G CA -0.397 44.605 45.100 -0.164 0.000 0.839 257 G HN 0.972 nan 8.290 nan 0.000 0.559 258 I N -0.975 119.517 120.570 -0.130 0.000 4.240 258 I HA 0.552 4.722 4.170 -0.000 0.000 0.331 258 I C 0.742 176.797 176.117 -0.104 0.000 1.381 258 I CA -0.011 61.218 61.300 -0.119 0.000 1.136 258 I CB -0.018 37.903 38.000 -0.132 0.000 1.137 258 I HN 0.948 nan 8.210 nan 0.000 0.411 259 G N 1.979 110.716 108.800 -0.105 0.000 2.663 259 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G C 0.066 174.942 174.900 -0.040 0.000 1.246 259 G CA -0.295 44.759 45.100 -0.075 0.000 0.795 259 G HN 0.315 nan 8.290 nan 0.000 0.627 260 R N 0.150 120.630 120.500 -0.034 0.000 2.081 260 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 260 R C 2.010 178.330 176.300 0.035 0.000 1.131 260 R CA 1.899 57.991 56.100 -0.013 0.000 0.960 260 R CB -0.179 30.026 30.300 -0.159 0.000 0.856 260 R HN 0.612 nan 8.270 nan 0.000 0.436 261 D N 0.509 120.931 120.400 0.037 0.000 2.117 261 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 261 D C 1.648 178.031 176.300 0.139 0.000 0.987 261 D CA 1.282 55.333 54.000 0.085 0.000 0.829 261 D CB -0.021 40.814 40.800 0.058 0.000 0.961 261 D HN 0.207 nan 8.370 nan 0.000 0.460 262 K N 0.100 120.563 120.400 0.104 0.000 2.103 262 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 262 K C 2.083 178.817 176.600 0.224 0.000 1.052 262 K CA 0.183 56.567 56.287 0.162 0.000 0.945 262 K CB -0.150 32.334 32.500 -0.027 0.000 0.722 262 K HN 0.037 nan 8.250 nan 0.000 0.443 263 L N 1.239 122.552 121.223 0.149 0.000 2.013 263 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 263 L C 2.131 179.162 176.870 0.269 0.000 1.073 263 L CA 2.205 57.149 54.840 0.172 0.000 0.753 263 L CB -0.982 41.099 42.059 0.036 0.000 0.890 263 L HN 0.193 nan 8.230 nan 0.000 0.432 264 G N -1.047 107.909 108.800 0.261 0.000 2.418 264 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 264 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 264 G C 1.668 176.946 174.900 0.630 0.000 1.158 264 G CA 0.812 46.187 45.100 0.458 0.000 0.771 264 G HN 0.430 nan 8.290 nan 0.000 0.545 265 K N -0.153 120.542 120.400 0.491 0.000 2.057 265 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 265 K C 2.436 179.288 176.600 0.421 0.000 1.049 265 K CA 0.893 57.453 56.287 0.456 0.000 0.931 265 K CB -0.214 32.492 32.500 0.344 0.000 0.714 265 K HN 0.324 nan 8.250 nan 0.000 0.440 266 I N -0.067 120.757 120.570 0.422 0.000 2.202 266 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 266 I C 1.924 178.229 176.117 0.313 0.000 1.091 266 I CA 1.267 62.772 61.300 0.342 0.000 1.368 266 I CB -0.164 38.051 38.000 0.359 0.000 1.058 266 I HN 0.015 nan 8.210 nan 0.000 0.410 267 F N -0.479 119.633 119.950 0.270 0.000 2.259 267 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 267 F C 2.371 178.406 175.800 0.390 0.000 1.088 267 F CA 1.110 59.277 58.000 0.278 0.000 1.358 267 F CB -0.662 38.434 39.000 0.160 0.000 1.040 267 F HN 0.026 nan 8.300 nan 0.000 0.505 268 Y N 0.803 121.403 120.300 0.500 0.000 2.200 268 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 268 Y C 2.723 178.668 175.900 0.076 0.000 1.137 268 Y CA 1.811 60.005 58.100 0.155 0.000 1.163 268 Y CB -0.393 37.895 38.460 -0.286 0.000 0.988 268 Y HN -0.078 nan 8.280 nan 0.000 0.518 269 R N 0.159 120.750 120.500 0.152 0.000 2.073 269 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 269 R C 2.394 178.710 176.300 0.028 0.000 1.134 269 R CA 1.376 57.507 56.100 0.052 0.000 0.952 269 R CB -0.599 29.791 30.300 0.151 0.000 0.850 269 R HN 0.425 nan 8.270 nan 0.000 0.433 270 A N 1.065 123.929 122.820 0.074 0.000 1.883 270 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 270 A C 2.050 179.636 177.584 0.003 0.000 1.186 270 A CA 1.463 53.540 52.037 0.067 0.000 0.624 270 A CB -0.698 18.224 19.000 -0.129 0.000 0.822 270 A HN 0.402 nan 8.150 nan 0.000 0.444 271 L N 0.309 121.508 121.223 -0.039 0.000 2.046 271 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 271 L C 2.513 179.274 176.870 -0.182 0.000 1.077 271 L CA 2.892 57.690 54.840 -0.070 0.000 0.747 271 L CB -0.600 41.432 42.059 -0.045 0.000 0.896 271 L HN 0.564 nan 8.230 nan 0.000 0.432 272 T N -4.869 109.486 114.554 -0.331 0.000 3.044 272 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 272 T C 1.405 175.942 174.700 -0.272 0.000 1.081 272 T CA 0.383 62.274 62.100 -0.347 0.000 1.040 272 T CB 0.082 68.611 68.868 -0.565 0.000 0.962 272 T HN 0.514 nan 8.240 nan 0.000 0.506 273 Q N -1.327 118.294 119.800 -0.298 0.000 2.288 273 Q HA 0.261 4.601 4.340 -0.000 0.000 0.256 273 Q C 0.574 176.204 176.000 -0.616 0.000 0.835 273 Q CA 0.191 55.702 55.803 -0.487 0.000 0.958 273 Q CB 0.565 28.898 28.738 -0.676 0.000 1.125 273 Q HN 0.543 nan 8.270 nan 0.000 0.513 274 Y N 0.180 120.427 120.300 -0.088 0.000 2.652 274 Y HA 0.272 4.822 4.550 -0.000 0.000 0.275 274 Y C 0.888 176.748 175.900 -0.068 0.000 1.133 274 Y CA -0.347 57.706 58.100 -0.078 0.000 1.246 274 Y CB 0.721 39.126 38.460 -0.093 0.000 1.334 274 Y HN -0.115 nan 8.280 nan 0.000 0.493 275 L N 1.370 122.637 121.223 0.073 0.000 2.452 275 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 275 L C 0.662 177.544 176.870 0.020 0.000 1.188 275 L CA 0.101 54.965 54.840 0.040 0.000 0.821 275 L CB 0.624 42.703 42.059 0.035 0.000 1.102 275 L HN 0.184 nan 8.230 nan 0.000 0.470 276 T N -2.053 112.517 114.554 0.026 0.000 2.888 276 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 276 T C -2.279 172.439 174.700 0.030 0.000 1.063 276 T CA -1.844 60.267 62.100 0.018 0.000 1.010 276 T CB 1.909 70.786 68.868 0.015 0.000 1.214 276 T HN 0.222 nan 8.240 nan 0.000 0.533 277 P HA -0.031 nan 4.420 nan 0.000 0.219 277 P C 1.186 178.513 177.300 0.044 0.000 1.146 277 P CA 1.338 64.459 63.100 0.036 0.000 0.808 277 P CB -0.110 31.604 31.700 0.025 0.000 0.779 278 T N -5.771 108.804 114.554 0.035 0.000 3.176 278 T HA 0.237 4.587 4.350 -0.000 0.000 0.263 278 T C 0.567 175.293 174.700 0.042 0.000 1.021 278 T CA -0.377 61.744 62.100 0.035 0.000 0.905 278 T CB -0.662 68.219 68.868 0.022 0.000 1.057 278 T HN -0.180 nan 8.240 nan 0.000 0.558 279 S N 3.933 119.665 115.700 0.053 0.000 2.552 279 S HA 0.263 4.733 4.470 -0.000 0.000 0.289 279 S C 0.635 175.291 174.600 0.092 0.000 1.304 279 S CA -0.561 57.675 58.200 0.060 0.000 1.063 279 S CB 0.120 63.358 63.200 0.064 0.000 0.848 279 S HN 0.866 nan 8.310 nan 0.000 0.499 280 N N 1.069 119.821 118.700 0.087 0.000 2.604 280 N HA 0.380 5.120 4.740 -0.000 0.000 0.297 280 N C 0.390 176.056 175.510 0.260 0.000 1.266 280 N CA -0.851 52.281 53.050 0.135 0.000 0.961 280 N CB -0.210 38.308 38.487 0.052 0.000 1.166 280 N HN 0.277 nan 8.380 nan 0.000 0.601 281 F N -0.327 119.645 119.950 0.037 0.000 2.134 281 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 281 F C 2.450 178.188 175.800 -0.104 0.000 1.097 281 F CA 0.800 58.812 58.000 0.021 0.000 1.264 281 F CB -1.188 37.843 39.000 0.052 0.000 1.001 281 F HN 0.437 nan 8.300 nan 0.000 0.479 282 S N -0.608 115.123 115.700 0.053 0.000 2.382 282 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 282 S C 1.939 176.463 174.600 -0.126 0.000 1.027 282 S CA 1.084 59.230 58.200 -0.089 0.000 0.991 282 S CB -0.263 62.883 63.200 -0.090 0.000 0.823 282 S HN 0.469 nan 8.310 nan 0.000 0.469 283 Q N 0.127 119.890 119.800 -0.062 0.000 2.172 283 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 283 Q C 2.193 178.113 176.000 -0.133 0.000 0.964 283 Q CA 0.854 56.608 55.803 -0.083 0.000 0.855 283 Q CB -0.248 28.475 28.738 -0.025 0.000 0.918 283 Q HN 0.404 nan 8.270 nan 0.000 0.444 284 L N 0.964 122.119 121.223 -0.113 0.000 2.046 284 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 284 L C 2.338 178.922 176.870 -0.478 0.000 1.077 284 L CA 1.738 56.465 54.840 -0.188 0.000 0.747 284 L CB -0.420 41.607 42.059 -0.053 0.000 0.896 284 L HN 0.042 nan 8.230 nan 0.000 0.432 285 R N -0.221 119.844 120.500 -0.726 0.000 2.094 285 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 285 R C 2.147 178.074 176.300 -0.621 0.000 1.137 285 R CA 1.844 57.249 56.100 -1.157 0.000 0.943 285 R CB -0.573 29.190 30.300 -0.895 0.000 0.850 285 R HN 0.532 nan 8.270 nan 0.000 0.433 286 A N 0.505 123.087 122.820 -0.398 0.000 1.933 286 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 286 A C 2.356 179.734 177.584 -0.343 0.000 1.175 286 A CA 1.682 53.539 52.037 -0.300 0.000 0.628 286 A CB -0.713 18.157 19.000 -0.216 0.000 0.814 286 A HN 0.591 nan 8.150 nan 0.000 0.444 287 A N -0.159 122.458 122.820 -0.338 0.000 1.902 287 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 287 A C 2.495 179.852 177.584 -0.379 0.000 1.181 287 A CA 2.018 53.834 52.037 -0.368 0.000 0.623 287 A CB -0.966 17.930 19.000 -0.174 0.000 0.818 287 A HN 1.028 nan 8.150 nan 0.000 0.443 288 A N -0.606 121.991 122.820 -0.372 0.000 1.930 288 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 288 A C 2.204 179.673 177.584 -0.192 0.000 1.175 288 A CA 1.655 53.506 52.037 -0.310 0.000 0.627 288 A CB -0.840 17.965 19.000 -0.325 0.000 0.815 288 A HN 0.370 nan 8.150 nan 0.000 0.443 289 V N -0.095 119.685 119.914 -0.224 0.000 2.343 289 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 289 V C 2.737 178.730 176.094 -0.169 0.000 1.051 289 V CA 2.334 64.547 62.300 -0.146 0.000 1.036 289 V CB -0.730 31.000 31.823 -0.155 0.000 0.654 289 V HN 0.700 nan 8.190 nan 0.000 0.451 290 Q N 0.367 119.984 119.800 -0.305 0.000 2.119 290 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 290 Q C 2.303 178.130 176.000 -0.288 0.000 0.972 290 Q CA 2.127 57.703 55.803 -0.378 0.000 0.847 290 Q CB -0.407 27.897 28.738 -0.723 0.000 0.903 290 Q HN 0.608 nan 8.270 nan 0.000 0.433 291 S N 0.055 115.599 115.700 -0.260 0.000 2.356 291 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 291 S C 1.920 176.524 174.600 0.006 0.000 1.032 291 S CA 1.008 59.198 58.200 -0.018 0.000 1.005 291 S CB -0.577 62.647 63.200 0.041 0.000 0.867 291 S HN 0.601 nan 8.310 nan 0.000 0.449 292 A N 1.193 124.033 122.820 0.032 0.000 1.930 292 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 292 A C 2.292 179.935 177.584 0.098 0.000 1.175 292 A CA 1.899 54.028 52.037 0.154 0.000 0.627 292 A CB -1.190 17.930 19.000 0.199 0.000 0.815 292 A HN 0.468 nan 8.150 nan 0.000 0.443 293 T N 0.353 114.918 114.554 0.019 0.000 2.737 293 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 293 T C 1.500 176.192 174.700 -0.013 0.000 1.038 293 T CA 1.522 63.627 62.100 0.008 0.000 1.144 293 T CB -0.426 68.425 68.868 -0.028 0.000 0.866 293 T HN 0.472 nan 8.240 nan 0.000 0.434 294 D N 1.140 121.524 120.400 -0.026 0.000 2.133 294 D HA -0.047 4.593 4.640 -0.000 0.000 0.195 294 D C 2.056 178.290 176.300 -0.108 0.000 0.997 294 D CA 0.950 54.934 54.000 -0.026 0.000 0.840 294 D CB -0.349 40.471 40.800 0.034 0.000 0.947 294 D HN 0.320 nan 8.370 nan 0.000 0.452 295 L N -1.341 119.735 121.223 -0.244 0.000 2.162 295 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 295 L C 1.397 177.856 176.870 -0.685 0.000 1.086 295 L CA 0.831 55.313 54.840 -0.597 0.000 0.778 295 L CB 0.008 41.427 42.059 -1.067 0.000 0.928 295 L HN 0.061 nan 8.230 nan 0.000 0.446 296 Y N -1.037 119.285 120.300 0.036 0.000 2.499 296 Y HA 0.501 5.051 4.550 -0.000 0.000 0.253 296 Y C 0.890 176.801 175.900 0.018 0.000 1.105 296 Y CA -0.205 57.911 58.100 0.028 0.000 1.240 296 Y CB 0.580 39.057 38.460 0.030 0.000 1.289 296 Y HN 0.024 nan 8.280 nan 0.000 0.534 297 G N 0.406 109.271 108.800 0.109 0.000 2.784 297 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G C 0.660 175.599 174.900 0.064 0.000 1.156 297 G CA -0.117 45.025 45.100 0.070 0.000 0.757 297 G HN 0.235 nan 8.290 nan 0.000 0.642 298 S N -0.174 115.546 115.700 0.034 0.000 2.402 298 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 298 S C 2.406 177.021 174.600 0.025 0.000 1.030 298 S CA 3.070 61.282 58.200 0.021 0.000 1.003 298 S CB -0.326 62.879 63.200 0.008 0.000 0.813 298 S HN 2.325 nan 8.310 nan 0.000 0.477 299 T N 0.040 114.612 114.554 0.030 0.000 3.122 299 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 299 T C 0.633 175.351 174.700 0.030 0.000 1.067 299 T CA 0.238 62.353 62.100 0.024 0.000 0.966 299 T CB -0.383 68.496 68.868 0.019 0.000 1.002 299 T HN 0.481 nan 8.240 nan 0.000 0.542 300 S N 0.745 116.473 115.700 0.048 0.000 2.593 300 S HA 0.204 4.674 4.470 -0.000 0.000 0.269 300 S C 1.275 175.887 174.600 0.020 0.000 1.334 300 S CA -0.553 57.675 58.200 0.047 0.000 1.015 300 S CB 1.413 64.674 63.200 0.102 0.000 0.912 300 S HN 0.243 nan 8.310 nan 0.000 0.541 301 Q N 1.061 120.856 119.800 -0.008 0.000 2.112 301 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 301 Q C 1.625 177.607 176.000 -0.030 0.000 0.987 301 Q CA 2.362 58.149 55.803 -0.025 0.000 0.858 301 Q CB -0.645 28.064 28.738 -0.048 0.000 0.905 301 Q HN 0.894 nan 8.270 nan 0.000 0.420 302 E N -1.018 119.150 120.200 -0.054 0.000 2.085 302 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 302 E C 1.960 178.587 176.600 0.046 0.000 0.994 302 E CA 1.477 57.845 56.400 -0.054 0.000 0.801 302 E CB -0.226 29.365 29.700 -0.182 0.000 0.743 302 E HN 0.212 nan 8.360 nan 0.000 0.453 303 V N 0.669 120.625 119.914 0.071 0.000 2.427 303 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 303 V C 2.154 178.275 176.094 0.045 0.000 1.051 303 V CA 1.706 64.046 62.300 0.066 0.000 1.048 303 V CB -0.700 31.155 31.823 0.053 0.000 0.666 303 V HN 0.364 nan 8.190 nan 0.000 0.456 304 A N -0.652 122.186 122.820 0.030 0.000 1.933 304 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 304 A C 2.485 180.086 177.584 0.028 0.000 1.175 304 A CA 2.217 54.268 52.037 0.023 0.000 0.628 304 A CB -0.595 18.412 19.000 0.011 0.000 0.814 304 A HN 0.498 nan 8.150 nan 0.000 0.444 305 S N -0.556 115.156 115.700 0.019 0.000 2.383 305 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 305 S C 1.887 176.518 174.600 0.051 0.000 1.026 305 S CA 1.231 59.438 58.200 0.012 0.000 0.981 305 S CB -0.356 62.832 63.200 -0.021 0.000 0.818 305 S HN 0.340 nan 8.310 nan 0.000 0.472 306 V N 1.954 121.926 119.914 0.095 0.000 2.332 306 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 306 V C 2.238 178.480 176.094 0.247 0.000 1.055 306 V CA 1.727 64.144 62.300 0.194 0.000 1.038 306 V CB -0.544 31.394 31.823 0.193 0.000 0.651 306 V HN 0.417 nan 8.190 nan 0.000 0.450 307 K N -0.339 120.147 120.400 0.143 0.000 2.057 307 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 307 K C 2.288 178.963 176.600 0.125 0.000 1.049 307 K CA 1.603 57.966 56.287 0.127 0.000 0.931 307 K CB -0.243 32.292 32.500 0.059 0.000 0.714 307 K HN 0.547 nan 8.250 nan 0.000 0.440 308 Q N 0.145 119.994 119.800 0.080 0.000 2.084 308 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 308 Q C 2.169 178.203 176.000 0.056 0.000 0.978 308 Q CA 1.573 57.412 55.803 0.059 0.000 0.844 308 Q CB -0.208 28.548 28.738 0.030 0.000 0.898 308 Q HN 0.349 nan 8.270 nan 0.000 0.426 309 A N 0.371 123.211 122.820 0.032 0.000 1.873 309 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 309 A C 1.783 179.294 177.584 -0.120 0.000 1.186 309 A CA 1.165 53.158 52.037 -0.073 0.000 0.616 309 A CB -0.751 18.153 19.000 -0.160 0.000 0.823 309 A HN 0.322 nan 8.150 nan 0.000 0.442 310 F N 0.584 120.541 119.950 0.012 0.000 2.234 310 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 310 F C 2.065 177.859 175.800 -0.010 0.000 1.087 310 F CA 1.448 59.442 58.000 -0.011 0.000 1.340 310 F CB -0.275 38.705 39.000 -0.034 0.000 1.031 310 F HN 0.192 nan 8.300 nan 0.000 0.500 311 D N 0.293 120.788 120.400 0.158 0.000 2.104 311 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 311 D C 2.371 178.738 176.300 0.112 0.000 0.994 311 D CA 1.568 55.632 54.000 0.107 0.000 0.830 311 D CB -0.693 40.162 40.800 0.091 0.000 0.959 311 D HN 0.226 nan 8.370 nan 0.000 0.452 312 A N 0.434 123.329 122.820 0.126 0.000 1.978 312 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 312 A C 2.128 179.888 177.584 0.294 0.000 1.170 312 A CA 1.829 53.998 52.037 0.220 0.000 0.636 312 A CB -0.433 18.700 19.000 0.222 0.000 0.810 312 A HN 0.268 nan 8.150 nan 0.000 0.448 313 V N -4.257 115.726 119.914 0.115 0.000 3.444 313 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 313 V C 1.107 176.955 176.094 -0.411 0.000 1.371 313 V CA 0.433 62.728 62.300 -0.008 0.000 1.141 313 V CB -0.852 30.976 31.823 0.009 0.000 1.037 313 V HN 1.479 nan 8.190 nan 0.000 0.433 314 G N 0.186 108.810 108.800 -0.293 0.000 2.160 314 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 314 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 314 G C -0.059 174.753 174.900 -0.147 0.000 1.022 314 G CA 0.153 45.072 45.100 -0.303 0.000 0.741 314 G HN 0.915 nan 8.290 nan 0.000 0.508 315 V N 1.775 121.647 119.914 -0.071 0.000 2.328 315 V HA 0.527 4.647 4.120 -0.000 0.000 0.278 315 V C 0.256 176.320 176.094 -0.049 0.000 1.021 315 V CA -0.790 61.444 62.300 -0.109 0.000 0.838 315 V CB 1.476 33.361 31.823 0.102 0.000 0.999 315 V HN 0.305 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.329 120.400 -0.118 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 316 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543