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 1fq1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 2.739 122.954 120.200 0.025 0.000 6.936 2 E HA -0.191 4.159 4.350 -0.000 0.000 0.409 2 E C -0.194 176.456 176.600 0.084 0.000 0.654 2 E CA 0.538 56.981 56.400 0.071 0.000 0.939 2 E CB 0.008 29.786 29.700 0.129 0.000 0.900 2 E HN 0.735 nan 8.360 nan 0.000 0.312 3 N N 4.186 122.872 118.700 -0.024 0.000 2.309 3 N HA -0.019 4.721 4.740 -0.000 0.000 0.293 3 N C -0.869 174.446 175.510 -0.325 0.000 1.327 3 N CA 0.920 53.882 53.050 -0.148 0.000 1.054 3 N CB -0.421 37.940 38.487 -0.211 0.000 1.474 3 N HN 0.295 nan 8.380 nan 0.000 0.486 4 F N 0.339 120.267 119.950 -0.035 0.000 3.016 4 F HA 0.285 4.812 4.527 -0.000 0.000 0.324 4 F C -0.449 175.335 175.800 -0.027 0.000 1.196 4 F CA -0.731 57.252 58.000 -0.030 0.000 0.929 4 F CB 0.988 39.962 39.000 -0.043 0.000 1.440 4 F HN 0.184 nan 8.300 nan 0.000 0.505 5 Q N 1.774 121.764 119.800 0.317 0.000 3.412 5 Q HA 0.286 4.626 4.340 -0.000 0.000 0.219 5 Q C -1.679 174.378 176.000 0.094 0.000 0.913 5 Q CA -0.361 55.525 55.803 0.140 0.000 0.722 5 Q CB 0.838 29.634 28.738 0.095 0.000 1.385 5 Q HN 0.406 nan 8.270 nan 0.000 0.461 6 K N 1.938 122.363 120.400 0.041 0.000 2.436 6 K HA 0.101 4.420 4.320 -0.000 0.000 0.282 6 K C 0.165 176.743 176.600 -0.037 0.000 1.044 6 K CA 0.110 56.386 56.287 -0.019 0.000 1.028 6 K CB 1.024 33.421 32.500 -0.170 0.000 0.919 6 K HN 0.370 nan 8.250 nan 0.000 0.474 7 V N 1.935 121.850 119.914 0.001 0.000 2.840 7 V HA 0.059 4.179 4.120 -0.000 0.000 0.234 7 V C 0.348 176.442 176.094 0.001 0.000 1.159 7 V CA 0.576 62.875 62.300 -0.001 0.000 1.194 7 V CB 0.405 32.237 31.823 0.016 0.000 0.971 7 V HN 0.774 nan 8.190 nan 0.000 0.494 8 E N 0.577 120.811 120.200 0.056 0.000 2.340 8 E HA 0.278 4.628 4.350 -0.000 0.000 0.273 8 E C -1.233 175.462 176.600 0.158 0.000 0.891 8 E CA -0.691 55.758 56.400 0.081 0.000 0.757 8 E CB 2.314 32.072 29.700 0.097 0.000 1.231 8 E HN 0.152 nan 8.360 nan 0.000 0.439 9 K N 4.572 125.063 120.400 0.152 0.000 2.250 9 K HA 0.151 4.470 4.320 -0.000 0.000 0.285 9 K C 0.618 177.313 176.600 0.159 0.000 1.097 9 K CA -0.152 56.270 56.287 0.225 0.000 0.913 9 K CB 0.136 32.760 32.500 0.207 0.000 1.179 9 K HN 0.434 nan 8.250 nan 0.000 0.462 10 I N 2.466 123.131 120.570 0.158 0.000 2.676 10 I HA 0.021 4.191 4.170 -0.000 0.000 0.259 10 I C 1.185 177.327 176.117 0.042 0.000 1.194 10 I CA 0.526 61.883 61.300 0.094 0.000 1.473 10 I CB 0.049 38.074 38.000 0.041 0.000 1.096 10 I HN 0.700 nan 8.210 nan 0.000 0.443 11 G N -0.060 108.766 108.800 0.043 0.000 2.559 11 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 11 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 11 G C -1.336 173.567 174.900 0.005 0.000 1.424 11 G CA -0.432 44.676 45.100 0.013 0.000 0.786 11 G HN 0.035 nan 8.290 nan 0.000 0.485 12 E N -0.420 119.779 120.200 -0.001 0.000 2.595 12 E HA 0.415 4.765 4.350 -0.000 0.000 0.377 12 E C -0.391 176.213 176.600 0.008 0.000 1.055 12 E CA -0.325 56.073 56.400 -0.003 0.000 0.722 12 E CB -0.003 29.714 29.700 0.029 0.000 1.481 12 E HN 1.017 nan 8.360 nan 0.000 0.392 13 G N 1.177 109.979 108.800 0.003 0.000 2.454 13 G HA2 0.550 4.510 3.960 -0.000 0.000 0.329 13 G HA3 0.550 4.510 3.960 -0.000 0.000 0.329 13 G C -0.006 174.916 174.900 0.037 0.000 1.177 13 G CA -0.190 44.922 45.100 0.019 0.000 0.951 13 G HN 0.538 nan 8.290 nan 0.000 0.485 14 T N -1.042 113.545 114.554 0.055 0.000 1.466 14 T HA -0.337 4.013 4.350 -0.000 0.000 0.674 14 T C 0.318 175.102 174.700 0.140 0.000 0.970 14 T CA 1.015 63.168 62.100 0.088 0.000 3.612 14 T CB -1.762 67.156 68.868 0.083 0.000 1.931 14 T HN 1.568 nan 8.240 nan 0.000 0.343 15 Y N 0.719 121.006 120.300 -0.022 0.000 2.975 15 Y HA -0.150 4.400 4.550 -0.000 0.000 0.194 15 Y C 0.784 176.644 175.900 -0.068 0.000 1.437 15 Y CA 0.441 58.518 58.100 -0.039 0.000 0.863 15 Y CB -1.109 37.330 38.460 -0.035 0.000 1.368 15 Y HN 1.666 nan 8.280 nan 0.000 0.365 16 G N 1.293 110.152 108.800 0.098 0.000 2.358 16 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 16 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 16 G C -1.334 173.498 174.900 -0.115 0.000 1.537 16 G CA -0.522 44.517 45.100 -0.101 0.000 0.928 16 G HN 1.100 nan 8.290 nan 0.000 0.656 17 V N -2.262 117.503 119.914 -0.248 0.000 2.962 17 V HA 0.905 5.025 4.120 -0.000 0.000 0.313 17 V C -0.489 175.346 176.094 -0.432 0.000 1.099 17 V CA -1.141 60.980 62.300 -0.297 0.000 0.971 17 V CB 1.982 33.578 31.823 -0.379 0.000 1.028 17 V HN 1.159 nan 8.190 nan 0.000 0.430 18 V N 4.285 124.027 119.914 -0.285 0.000 2.266 18 V HA 0.416 4.536 4.120 -0.000 0.000 0.266 18 V C -0.713 175.348 176.094 -0.055 0.000 1.036 18 V CA -0.413 61.747 62.300 -0.233 0.000 0.828 18 V CB -0.086 31.653 31.823 -0.140 0.000 1.081 18 V HN 0.823 nan 8.190 nan 0.000 0.449 19 Y N 1.596 121.901 120.300 0.008 0.000 2.330 19 Y HA 0.414 4.963 4.550 -0.000 0.000 0.341 19 Y C 0.669 176.622 175.900 0.088 0.000 1.278 19 Y CA -0.959 57.171 58.100 0.050 0.000 1.453 19 Y CB 0.497 38.986 38.460 0.049 0.000 1.342 19 Y HN 0.410 nan 8.280 nan 0.000 0.590 20 K N 0.631 121.230 120.400 0.331 0.000 2.139 20 K HA 0.859 5.179 4.320 -0.000 0.000 0.243 20 K C -1.171 175.552 176.600 0.205 0.000 0.983 20 K CA -0.479 56.017 56.287 0.348 0.000 0.890 20 K CB 1.311 34.042 32.500 0.386 0.000 1.090 20 K HN 0.864 nan 8.250 nan 0.000 0.445 21 A N 1.820 124.739 122.820 0.164 0.000 2.522 21 A HA 0.471 4.791 4.320 -0.000 0.000 0.291 21 A C -1.641 176.037 177.584 0.157 0.000 1.039 21 A CA -0.907 51.212 52.037 0.137 0.000 0.643 21 A CB 1.048 20.125 19.000 0.130 0.000 1.310 21 A HN 0.742 nan 8.150 nan 0.000 0.436 22 R N 0.353 120.967 120.500 0.191 0.000 2.854 22 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 22 R C -0.294 176.131 176.300 0.207 0.000 0.996 22 R CA -0.857 55.336 56.100 0.155 0.000 0.961 22 R CB 1.715 32.048 30.300 0.056 0.000 1.182 22 R HN 0.864 nan 8.270 nan 0.000 0.479 23 N N 1.781 120.528 118.700 0.077 0.000 2.438 23 N HA -0.068 4.672 4.740 -0.000 0.000 0.267 23 N C 0.430 175.839 175.510 -0.168 0.000 1.222 23 N CA 0.069 53.027 53.050 -0.153 0.000 0.930 23 N CB 0.685 39.111 38.487 -0.102 0.000 1.083 23 N HN 0.426 nan 8.380 nan 0.000 0.476 24 K N 4.112 124.347 120.400 -0.276 0.000 2.687 24 K HA -0.046 4.274 4.320 -0.000 0.000 0.197 24 K C 0.471 176.992 176.600 -0.132 0.000 1.018 24 K CA 0.477 56.671 56.287 -0.156 0.000 1.035 24 K CB 0.130 32.536 32.500 -0.158 0.000 0.834 24 K HN 0.661 nan 8.250 nan 0.000 0.496 25 L N -2.134 119.008 121.223 -0.135 0.000 3.327 25 L HA 0.046 4.386 4.340 -0.000 0.000 0.168 25 L C 1.720 178.551 176.870 -0.065 0.000 1.196 25 L CA 0.404 55.186 54.840 -0.097 0.000 0.848 25 L CB 0.042 42.035 42.059 -0.110 0.000 1.459 25 L HN 0.138 nan 8.230 nan 0.000 0.574 26 T N -2.438 112.080 114.554 -0.061 0.000 3.134 26 T HA 0.379 4.728 4.350 -0.000 0.000 0.260 26 T C 1.236 175.919 174.700 -0.028 0.000 1.027 26 T CA 0.479 62.556 62.100 -0.038 0.000 0.913 26 T CB 0.747 69.597 68.868 -0.030 0.000 1.046 26 T HN 0.591 nan 8.240 nan 0.000 0.553 27 G N 2.515 111.295 108.800 -0.034 0.000 4.430 27 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.332 27 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.332 27 G C -0.006 174.904 174.900 0.017 0.000 1.338 27 G CA 0.334 45.429 45.100 -0.008 0.000 1.024 27 G HN 0.789 nan 8.290 nan 0.000 0.750 28 E N 0.843 121.048 120.200 0.009 0.000 2.504 28 E HA -0.044 4.306 4.350 -0.000 0.000 0.183 28 E C 1.595 178.225 176.600 0.050 0.000 1.857 28 E CA 1.821 58.233 56.400 0.020 0.000 0.670 28 E CB -2.033 27.679 29.700 0.021 0.000 1.024 28 E HN 2.403 nan 8.360 nan 0.000 0.322 29 V N -1.305 118.623 119.914 0.024 0.000 1.209 29 V HA -0.330 3.790 4.120 -0.000 0.000 0.105 29 V C 0.751 176.919 176.094 0.124 0.000 1.333 29 V CA 0.696 63.014 62.300 0.029 0.000 2.694 29 V CB -0.824 31.041 31.823 0.070 0.000 0.761 29 V HN 1.204 nan 8.190 nan 0.000 0.233 30 V N -1.975 118.067 119.914 0.213 0.000 2.199 30 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 30 V C 0.111 176.452 176.094 0.411 0.000 1.700 30 V CA 0.244 62.708 62.300 0.274 0.000 0.772 30 V CB -0.029 31.941 31.823 0.245 0.000 1.258 30 V HN 2.656 nan 8.190 nan 0.000 0.361 31 A N 4.838 127.850 122.820 0.319 0.000 2.676 31 A HA 0.572 4.891 4.320 -0.000 0.000 0.297 31 A C 0.148 177.753 177.584 0.035 0.000 1.132 31 A CA 0.105 52.287 52.037 0.242 0.000 0.972 31 A CB 0.125 19.188 19.000 0.105 0.000 1.197 31 A HN 1.713 nan 8.150 nan 0.000 0.524 32 L N 0.694 121.901 121.223 -0.026 0.000 2.795 32 L HA -0.102 4.238 4.340 -0.000 0.000 0.290 32 L C 0.683 177.409 176.870 -0.239 0.000 1.206 32 L CA 0.720 55.448 54.840 -0.186 0.000 0.919 32 L CB 0.157 42.048 42.059 -0.280 0.000 1.227 32 L HN 0.526 nan 8.230 nan 0.000 0.483 33 K N 5.060 125.181 120.400 -0.465 0.000 2.868 33 K HA 0.442 4.761 4.320 -0.000 0.000 0.304 33 K C -0.612 175.736 176.600 -0.419 0.000 1.007 33 K CA -0.726 55.236 56.287 -0.542 0.000 1.123 33 K CB 0.631 32.588 32.500 -0.904 0.000 1.408 33 K HN 0.601 nan 8.250 nan 0.000 0.522 34 K N 0.493 120.562 120.400 -0.551 0.000 2.653 34 K HA 0.274 4.594 4.320 -0.000 0.000 0.274 34 K C -1.934 174.299 176.600 -0.612 0.000 0.974 34 K CA -0.431 55.360 56.287 -0.827 0.000 0.868 34 K CB 0.647 32.606 32.500 -0.901 0.000 1.408 34 K HN 0.684 nan 8.250 nan 0.000 0.397 35 I N 1.265 121.463 120.570 -0.621 0.000 3.093 35 I HA 0.537 4.707 4.170 -0.000 0.000 0.308 35 I C -0.754 175.087 176.117 -0.459 0.000 1.303 35 I CA -0.987 60.031 61.300 -0.470 0.000 0.975 35 I CB 2.645 40.437 38.000 -0.347 0.000 1.286 35 I HN 0.534 nan 8.210 nan 0.000 0.459 36 R N 2.122 122.340 120.500 -0.470 0.000 2.564 36 R HA 0.567 4.907 4.340 -0.000 0.000 0.284 36 R C -1.209 174.930 176.300 -0.268 0.000 1.031 36 R CA -0.440 55.468 56.100 -0.320 0.000 0.904 36 R CB 2.171 32.339 30.300 -0.219 0.000 1.199 36 R HN 0.661 nan 8.270 nan 0.000 0.443 37 L N 1.774 122.930 121.223 -0.112 0.000 2.862 37 L HA 0.422 4.762 4.340 -0.000 0.000 0.169 37 L C 0.114 176.989 176.870 0.009 0.000 1.164 37 L CA 1.304 56.116 54.840 -0.047 0.000 0.858 37 L CB 0.461 42.497 42.059 -0.039 0.000 1.329 37 L HN 0.918 nan 8.230 nan 0.000 0.514 38 D N -0.030 120.373 120.400 0.006 0.000 3.044 38 D HA -0.161 4.479 4.640 -0.000 0.000 0.206 38 D C -0.141 176.168 176.300 0.014 0.000 1.053 38 D CA 0.858 54.870 54.000 0.021 0.000 0.990 38 D CB -1.001 39.823 40.800 0.040 0.000 1.078 38 D HN 0.530 nan 8.370 nan 0.000 0.433 39 T N -0.275 114.283 114.554 0.006 0.000 0.541 39 T HA -0.257 4.093 4.350 -0.000 0.000 0.774 39 T C 0.490 175.195 174.700 0.008 0.000 0.992 39 T CA 1.503 63.605 62.100 0.003 0.000 4.077 39 T CB -0.266 68.602 68.868 0.000 0.000 2.303 39 T HN 0.456 nan 8.240 nan 0.000 0.398 40 E N -0.293 119.911 120.200 0.005 0.000 2.660 40 E HA -0.204 4.146 4.350 -0.000 0.000 0.260 40 E C 0.033 176.639 176.600 0.009 0.000 1.122 40 E CA 1.969 58.373 56.400 0.006 0.000 0.755 40 E CB -1.322 28.382 29.700 0.007 0.000 1.345 40 E HN 0.708 nan 8.360 nan 0.000 0.421 41 T N 0.479 115.039 114.554 0.010 0.000 2.940 41 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 41 T C -0.654 174.050 174.700 0.007 0.000 1.045 41 T CA -0.462 61.647 62.100 0.015 0.000 1.018 41 T CB 1.159 70.043 68.868 0.027 0.000 1.151 41 T HN 0.231 nan 8.240 nan 0.000 0.529 42 E N 1.113 121.317 120.200 0.006 0.000 2.292 42 E HA 0.166 4.516 4.350 -0.000 0.000 0.265 42 E C 0.944 177.541 176.600 -0.005 0.000 1.093 42 E CA 0.096 56.493 56.400 -0.006 0.000 0.922 42 E CB -0.276 29.412 29.700 -0.020 0.000 1.001 42 E HN 0.955 nan 8.360 nan 0.000 0.444 43 G N 3.123 111.921 108.800 -0.004 0.000 2.453 43 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.313 43 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.313 43 G C 0.444 175.346 174.900 0.003 0.000 0.948 43 G CA 0.379 45.478 45.100 0.000 0.000 0.846 43 G HN 0.936 nan 8.290 nan 0.000 0.512 44 V N -2.956 116.959 119.914 0.002 0.000 3.665 44 V HA -0.157 3.963 4.120 -0.000 0.000 0.523 44 V C -1.948 174.142 176.094 -0.006 0.000 0.682 44 V CA 0.510 62.811 62.300 0.002 0.000 2.080 44 V CB -0.605 31.227 31.823 0.015 0.000 2.492 44 V HN 0.471 nan 8.190 nan 0.000 0.514 45 P HA 0.365 nan 4.420 nan 0.000 0.293 45 P C 0.415 177.707 177.300 -0.012 0.000 1.313 45 P CA 0.326 63.405 63.100 -0.034 0.000 0.787 45 P CB 1.413 33.064 31.700 -0.081 0.000 0.910 46 S N 0.861 116.559 115.700 -0.004 0.000 2.446 46 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 46 S C 1.456 176.062 174.600 0.010 0.000 1.016 46 S CA 0.906 59.113 58.200 0.011 0.000 0.943 46 S CB -1.367 61.846 63.200 0.021 0.000 0.786 46 S HN 0.325 nan 8.310 nan 0.000 0.508 47 T N 1.721 116.273 114.554 -0.002 0.000 3.045 47 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 47 T C 1.321 176.024 174.700 0.006 0.000 1.189 47 T CA 1.390 63.489 62.100 -0.001 0.000 1.090 47 T CB -0.515 68.330 68.868 -0.039 0.000 0.792 47 T HN 0.750 nan 8.240 nan 0.000 0.607 48 A N -0.197 122.625 122.820 0.003 0.000 1.786 48 A HA 0.383 4.703 4.320 -0.000 0.000 0.208 48 A C 1.811 179.402 177.584 0.011 0.000 1.787 48 A CA -0.068 51.973 52.037 0.007 0.000 1.125 48 A CB -0.167 18.820 19.000 -0.021 0.000 1.082 48 A HN 0.332 nan 8.150 nan 0.000 0.534 49 I N 0.819 121.392 120.570 0.004 0.000 2.130 49 I HA -0.411 3.759 4.170 -0.000 0.000 0.241 49 I C 2.666 178.792 176.117 0.015 0.000 1.023 49 I CA 2.385 63.688 61.300 0.005 0.000 1.293 49 I CB -0.407 37.604 38.000 0.018 0.000 1.001 49 I HN 0.432 nan 8.210 nan 0.000 0.407 50 R N 1.276 121.792 120.500 0.027 0.000 2.075 50 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 50 R C 2.063 178.389 176.300 0.044 0.000 1.126 50 R CA 1.853 57.974 56.100 0.036 0.000 0.963 50 R CB -0.410 29.916 30.300 0.043 0.000 0.858 50 R HN 0.484 nan 8.270 nan 0.000 0.435 51 E N 0.309 120.538 120.200 0.049 0.000 2.204 51 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 51 E C 1.964 178.587 176.600 0.038 0.000 0.989 51 E CA 1.084 57.525 56.400 0.069 0.000 0.824 51 E CB -0.007 29.746 29.700 0.087 0.000 0.756 51 E HN 0.468 nan 8.360 nan 0.000 0.477 52 I N -0.167 120.417 120.570 0.023 0.000 2.480 52 I HA -0.146 4.023 4.170 -0.000 0.000 0.251 52 I C 2.420 178.530 176.117 -0.013 0.000 1.124 52 I CA 0.231 61.532 61.300 0.002 0.000 1.444 52 I CB -0.198 37.798 38.000 -0.007 0.000 1.098 52 I HN -0.044 nan 8.210 nan 0.000 0.428 53 S N 1.560 117.262 115.700 0.004 0.000 2.361 53 S HA -0.085 4.384 4.470 -0.000 0.000 0.214 53 S C 2.009 176.618 174.600 0.016 0.000 1.034 53 S CA 1.093 59.299 58.200 0.011 0.000 1.025 53 S CB -0.431 62.782 63.200 0.022 0.000 0.996 53 S HN 0.270 nan 8.310 nan 0.000 0.422 54 L N 1.408 122.654 121.223 0.039 0.000 2.137 54 L HA -0.121 4.218 4.340 -0.000 0.000 0.213 54 L C 2.249 179.122 176.870 0.005 0.000 1.085 54 L CA 1.271 56.153 54.840 0.068 0.000 0.760 54 L CB -1.290 40.852 42.059 0.138 0.000 0.893 54 L HN 0.318 nan 8.230 nan 0.000 0.434 55 L N -0.437 120.741 121.223 -0.075 0.000 2.141 55 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 55 L C 2.551 179.333 176.870 -0.147 0.000 1.094 55 L CA 1.495 56.199 54.840 -0.226 0.000 0.763 55 L CB -0.655 41.254 42.059 -0.250 0.000 0.908 55 L HN 0.290 nan 8.230 nan 0.000 0.437 56 K N -0.228 120.132 120.400 -0.065 0.000 1.991 56 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 56 K C 1.733 178.341 176.600 0.013 0.000 1.038 56 K CA 0.930 57.200 56.287 -0.029 0.000 0.943 56 K CB -0.509 31.985 32.500 -0.010 0.000 0.736 56 K HN 0.245 nan 8.250 nan 0.000 0.440 57 E N 0.961 121.186 120.200 0.042 0.000 2.197 57 E HA -0.195 4.154 4.350 -0.000 0.000 0.205 57 E C -0.010 176.678 176.600 0.145 0.000 1.029 57 E CA 0.945 57.406 56.400 0.100 0.000 0.828 57 E CB -0.039 29.726 29.700 0.109 0.000 0.737 57 E HN 0.137 nan 8.360 nan 0.000 0.464 58 L N 1.609 122.883 121.223 0.086 0.000 2.260 58 L HA 0.265 4.605 4.340 -0.000 0.000 0.289 58 L C -0.101 176.802 176.870 0.055 0.000 1.057 58 L CA -0.177 54.744 54.840 0.134 0.000 0.811 58 L CB 0.874 42.986 42.059 0.088 0.000 1.184 58 L HN 0.103 nan 8.230 nan 0.000 0.429 59 N N 2.808 121.579 118.700 0.119 0.000 2.607 59 N HA 0.249 4.989 4.740 -0.000 0.000 0.271 59 N C -1.420 173.955 175.510 -0.224 0.000 1.142 59 N CA -0.551 52.467 53.050 -0.054 0.000 0.810 59 N CB 0.877 39.362 38.487 -0.005 0.000 1.306 59 N HN 0.664 nan 8.380 nan 0.000 0.536 60 H N 2.592 121.333 119.070 -0.548 0.000 2.946 60 H HA 0.477 5.033 4.556 -0.000 0.000 0.365 60 H C -2.089 172.977 175.328 -0.437 0.000 1.197 60 H CA -1.230 54.336 56.048 -0.804 0.000 1.131 60 H CB 2.059 30.838 29.762 -1.638 0.000 1.849 60 H HN 0.171 nan 8.280 nan 0.000 0.555 61 P HA -0.167 nan 4.420 nan 0.000 0.211 61 P C -0.256 176.845 177.300 -0.331 0.000 1.181 61 P CA 1.751 64.493 63.100 -0.598 0.000 0.929 61 P CB 0.056 31.359 31.700 -0.662 0.000 0.789 62 N N -0.091 118.475 118.700 -0.222 0.000 2.926 62 N HA 0.125 4.864 4.740 -0.000 0.000 0.284 62 N C -0.360 175.163 175.510 0.020 0.000 1.303 62 N CA 0.580 53.615 53.050 -0.024 0.000 1.062 62 N CB -1.000 37.519 38.487 0.054 0.000 1.389 62 N HN 0.243 nan 8.380 nan 0.000 0.538 63 I N -0.103 120.423 120.570 -0.074 0.000 2.560 63 I HA 0.108 4.278 4.170 -0.000 0.000 0.283 63 I C -0.290 175.687 176.117 -0.233 0.000 1.115 63 I CA -1.023 60.202 61.300 -0.126 0.000 1.066 63 I CB 1.748 39.657 38.000 -0.152 0.000 1.221 63 I HN -0.207 nan 8.210 nan 0.000 0.450 64 V N 5.197 124.972 119.914 -0.232 0.000 2.923 64 V HA -0.219 3.900 4.120 -0.000 0.000 0.286 64 V C 0.768 176.656 176.094 -0.344 0.000 1.376 64 V CA 0.873 63.005 62.300 -0.280 0.000 1.423 64 V CB 0.022 31.638 31.823 -0.346 0.000 0.865 64 V HN 0.698 nan 8.190 nan 0.000 0.514 65 K N 5.070 125.315 120.400 -0.257 0.000 2.263 65 K HA 0.319 4.639 4.320 -0.000 0.000 0.282 65 K C -0.187 176.267 176.600 -0.244 0.000 1.089 65 K CA -0.841 55.315 56.287 -0.217 0.000 0.907 65 K CB 0.568 32.994 32.500 -0.123 0.000 1.148 65 K HN 0.554 nan 8.250 nan 0.000 0.470 66 L N 7.596 128.636 121.223 -0.306 0.000 2.388 66 L HA 0.070 4.410 4.340 -0.000 0.000 0.252 66 L C 0.577 177.427 176.870 -0.033 0.000 1.357 66 L CA 0.441 55.128 54.840 -0.256 0.000 1.214 66 L CB -0.749 41.158 42.059 -0.254 0.000 1.392 66 L HN 0.855 nan 8.230 nan 0.000 0.432 67 L N 0.738 121.978 121.223 0.028 0.000 1.997 67 L HA -0.207 4.133 4.340 -0.000 0.000 0.227 67 L C 1.231 178.151 176.870 0.084 0.000 1.087 67 L CA 1.973 56.853 54.840 0.066 0.000 0.797 67 L CB -0.516 41.610 42.059 0.112 0.000 0.902 67 L HN 0.730 nan 8.230 nan 0.000 0.441 68 D N -2.791 117.687 120.400 0.130 0.000 2.838 68 D HA 0.499 5.138 4.640 -0.000 0.000 0.334 68 D C -1.665 174.707 176.300 0.119 0.000 1.315 68 D CA -0.373 53.694 54.000 0.112 0.000 0.917 68 D CB 2.408 43.281 40.800 0.121 0.000 1.435 68 D HN -0.195 nan 8.370 nan 0.000 0.517 69 V N 1.033 121.001 119.914 0.090 0.000 2.932 69 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 69 V C -0.969 175.175 176.094 0.083 0.000 1.147 69 V CA -0.672 61.669 62.300 0.068 0.000 0.951 69 V CB 1.979 33.811 31.823 0.015 0.000 1.031 69 V HN 0.407 nan 8.190 nan 0.000 0.426 70 I N 2.160 122.793 120.570 0.105 0.000 2.390 70 I HA 0.392 4.562 4.170 -0.000 0.000 0.283 70 I C 0.838 177.070 176.117 0.192 0.000 1.016 70 I CA 0.068 61.455 61.300 0.144 0.000 1.151 70 I CB 0.969 39.053 38.000 0.141 0.000 1.293 70 I HN 0.705 nan 8.210 nan 0.000 0.458 71 H N 3.615 122.728 119.070 0.072 0.000 2.563 71 H HA 0.003 4.559 4.556 -0.000 0.000 0.272 71 H C 0.251 175.614 175.328 0.057 0.000 1.005 71 H CA -0.055 56.026 56.048 0.056 0.000 1.171 71 H CB 0.399 30.186 29.762 0.042 0.000 1.351 71 H HN 0.694 nan 8.280 nan 0.000 0.602 72 T N -0.563 114.094 114.554 0.172 0.000 2.720 72 T HA -0.219 4.131 4.350 -0.000 0.000 0.255 72 T C 1.202 175.933 174.700 0.051 0.000 1.021 72 T CA 0.678 62.836 62.100 0.096 0.000 1.145 72 T CB 0.764 69.704 68.868 0.121 0.000 1.036 72 T HN 0.628 nan 8.240 nan 0.000 0.479 73 E N 3.430 123.626 120.200 -0.007 0.000 2.058 73 E HA -0.342 4.008 4.350 -0.000 0.000 0.194 73 E C 1.770 178.376 176.600 0.010 0.000 0.997 73 E CA 1.926 58.309 56.400 -0.029 0.000 0.801 73 E CB -0.286 29.393 29.700 -0.035 0.000 0.746 73 E HN 0.921 nan 8.360 nan 0.000 0.450 74 N N 0.687 119.408 118.700 0.036 0.000 2.023 74 N HA -0.222 4.517 4.740 -0.000 0.000 0.200 74 N C -0.080 175.463 175.510 0.054 0.000 1.048 74 N CA 1.872 54.954 53.050 0.052 0.000 0.872 74 N CB -0.252 38.281 38.487 0.077 0.000 1.070 74 N HN 0.058 nan 8.380 nan 0.000 0.441 75 K N -1.033 119.422 120.400 0.092 0.000 2.525 75 K HA 0.414 4.734 4.320 -0.000 0.000 0.254 75 K C -1.834 174.799 176.600 0.055 0.000 0.934 75 K CA -0.837 55.469 56.287 0.031 0.000 0.802 75 K CB 2.591 35.120 32.500 0.048 0.000 1.295 75 K HN 0.094 nan 8.250 nan 0.000 0.433 76 L N 2.838 124.010 121.223 -0.085 0.000 2.290 76 L HA 0.426 4.765 4.340 -0.000 0.000 0.284 76 L C -1.552 175.165 176.870 -0.254 0.000 1.078 76 L CA 0.235 55.054 54.840 -0.034 0.000 0.815 76 L CB 0.074 42.126 42.059 -0.011 0.000 1.162 76 L HN 0.512 nan 8.230 nan 0.000 0.435 77 Y N 4.879 125.134 120.300 -0.075 0.000 2.468 77 Y HA 0.635 5.185 4.550 -0.000 0.000 0.342 77 Y C -0.514 175.290 175.900 -0.160 0.000 1.021 77 Y CA -0.805 57.204 58.100 -0.152 0.000 1.079 77 Y CB 1.923 40.294 38.460 -0.148 0.000 1.226 77 Y HN 0.378 nan 8.280 nan 0.000 0.460 78 L N 3.869 125.007 121.223 -0.143 0.000 2.377 78 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 78 L C -0.988 175.754 176.870 -0.213 0.000 0.991 78 L CA -0.980 53.770 54.840 -0.150 0.000 0.851 78 L CB 1.273 43.223 42.059 -0.182 0.000 1.218 78 L HN 0.355 nan 8.230 nan 0.000 0.420 79 V N 3.940 123.857 119.914 0.004 0.000 2.493 79 V HA 0.107 4.227 4.120 -0.000 0.000 0.292 79 V C 0.253 176.560 176.094 0.355 0.000 1.016 79 V CA 0.950 63.285 62.300 0.059 0.000 1.097 79 V CB -0.156 31.734 31.823 0.113 0.000 0.947 79 V HN 0.444 nan 8.190 nan 0.000 0.479 80 F N 1.848 121.795 119.950 -0.006 0.000 2.613 80 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 80 F C 0.644 176.461 175.800 0.029 0.000 1.066 80 F CA -1.217 56.778 58.000 -0.009 0.000 1.002 80 F CB 1.784 40.761 39.000 -0.038 0.000 1.319 80 F HN 0.358 nan 8.300 nan 0.000 0.495 81 E N 1.719 122.033 120.200 0.191 0.000 2.052 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.283 81 E C -0.910 175.787 176.600 0.162 0.000 1.071 81 E CA -0.444 56.036 56.400 0.134 0.000 0.851 81 E CB 0.518 30.237 29.700 0.032 0.000 1.066 81 E HN 0.382 nan 8.360 nan 0.000 0.396 82 F N 4.649 124.660 119.950 0.101 0.000 2.595 82 F HA 0.074 4.600 4.527 -0.000 0.000 0.359 82 F C 0.129 175.978 175.800 0.081 0.000 1.147 82 F CA 0.276 58.335 58.000 0.098 0.000 1.341 82 F CB 0.537 39.592 39.000 0.091 0.000 1.104 82 F HN 0.468 nan 8.300 nan 0.000 0.603 83 L N 5.852 126.923 121.223 -0.253 0.000 2.685 83 L HA 0.188 4.527 4.340 -0.000 0.000 0.297 83 L C 0.145 177.078 176.870 0.105 0.000 1.367 83 L CA 0.186 55.054 54.840 0.048 0.000 0.703 83 L CB -1.052 40.990 42.059 -0.027 0.000 1.039 83 L HN 1.012 nan 8.230 nan 0.000 0.529 84 H N 0.282 119.543 119.070 0.320 0.000 1.470 84 H HA -0.336 4.220 4.556 -0.000 0.000 0.090 84 H C -0.135 175.254 175.328 0.102 0.000 0.594 84 H CA 2.332 58.603 56.048 0.373 0.000 1.899 84 H CB -0.250 29.643 29.762 0.220 0.000 2.254 84 H HN 0.634 nan 8.280 nan 0.000 0.961 85 Q N 1.488 121.301 119.800 0.021 0.000 2.565 85 Q HA 0.439 4.779 4.340 -0.000 0.000 0.294 85 Q C -1.524 174.439 176.000 -0.062 0.000 1.005 85 Q CA -0.460 55.296 55.803 -0.079 0.000 0.771 85 Q CB 2.512 31.174 28.738 -0.127 0.000 1.486 85 Q HN 0.468 nan 8.270 nan 0.000 0.422 86 D N 0.050 120.417 120.400 -0.055 0.000 2.388 86 D HA 0.164 4.804 4.640 -0.000 0.000 0.254 86 D C 0.452 176.735 176.300 -0.028 0.000 1.111 86 D CA -0.827 53.137 54.000 -0.059 0.000 0.993 86 D CB 0.881 41.651 40.800 -0.050 0.000 1.118 86 D HN 0.496 nan 8.370 nan 0.000 0.502 87 L N -0.203 120.985 121.223 -0.059 0.000 2.275 87 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 87 L C 2.065 178.969 176.870 0.056 0.000 1.119 87 L CA 1.484 56.318 54.840 -0.011 0.000 0.790 87 L CB -0.472 41.531 42.059 -0.093 0.000 0.919 87 L HN 0.542 nan 8.230 nan 0.000 0.443 88 K N -0.299 120.109 120.400 0.012 0.000 2.001 88 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 88 K C 2.068 178.683 176.600 0.024 0.000 1.048 88 K CA 1.578 57.871 56.287 0.009 0.000 0.932 88 K CB -0.004 32.483 32.500 -0.020 0.000 0.715 88 K HN 0.275 nan 8.250 nan 0.000 0.437 89 K N 0.046 120.460 120.400 0.024 0.000 2.000 89 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 89 K C 2.086 178.713 176.600 0.045 0.000 1.053 89 K CA 2.203 58.503 56.287 0.021 0.000 0.946 89 K CB -0.525 31.983 32.500 0.013 0.000 0.723 89 K HN 0.105 nan 8.250 nan 0.000 0.446 90 F N 1.749 121.673 119.950 -0.043 0.000 2.043 90 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 90 F C 2.411 178.213 175.800 0.004 0.000 1.121 90 F CA 1.703 59.695 58.000 -0.014 0.000 1.199 90 F CB -0.238 38.767 39.000 0.009 0.000 0.968 90 F HN 0.023 nan 8.300 nan 0.000 0.478 91 M N -0.130 119.562 119.600 0.153 0.000 2.088 91 M HA -0.302 4.177 4.480 -0.000 0.000 0.256 91 M C 1.831 178.103 176.300 -0.047 0.000 1.071 91 M CA 2.164 57.499 55.300 0.060 0.000 1.097 91 M CB -0.973 31.675 32.600 0.080 0.000 1.315 91 M HN 0.169 nan 8.290 nan 0.000 0.406 92 D N 0.787 121.164 120.400 -0.038 0.000 2.137 92 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 92 D C 1.097 177.336 176.300 -0.101 0.000 0.993 92 D CA 1.595 55.562 54.000 -0.055 0.000 0.846 92 D CB -0.403 40.373 40.800 -0.042 0.000 0.990 92 D HN 0.347 nan 8.370 nan 0.000 0.448 93 A N -0.358 122.384 122.820 -0.130 0.000 3.078 93 A HA 0.185 4.505 4.320 -0.000 0.000 0.258 93 A C 0.564 177.978 177.584 -0.284 0.000 1.971 93 A CA 0.796 52.728 52.037 -0.174 0.000 1.524 93 A CB -0.465 18.436 19.000 -0.164 0.000 0.871 93 A HN 0.173 nan 8.150 nan 0.000 0.609 94 S N -1.703 113.864 115.700 -0.222 0.000 2.132 94 S HA 0.070 4.540 4.470 -0.000 0.000 0.218 94 S C 1.364 175.894 174.600 -0.117 0.000 0.862 94 S CA 0.137 58.201 58.200 -0.227 0.000 1.672 94 S CB -0.761 62.210 63.200 -0.381 0.000 1.219 94 S HN 1.124 nan 8.310 nan 0.000 0.560 95 A N 1.028 123.794 122.820 -0.090 0.000 2.259 95 A HA 0.267 4.587 4.320 -0.000 0.000 0.212 95 A C 1.618 179.179 177.584 -0.038 0.000 1.178 95 A CA 0.865 52.871 52.037 -0.050 0.000 0.734 95 A CB -0.436 18.541 19.000 -0.038 0.000 0.774 95 A HN 0.516 nan 8.150 nan 0.000 0.481 96 L N -1.675 119.523 121.223 -0.042 0.000 2.467 96 L HA 0.041 4.380 4.340 -0.000 0.000 0.213 96 L C 2.408 179.265 176.870 -0.023 0.000 1.053 96 L CA 1.537 56.360 54.840 -0.029 0.000 0.847 96 L CB 0.380 42.422 42.059 -0.028 0.000 1.075 96 L HN 0.507 nan 8.230 nan 0.000 0.479 97 T N -3.455 111.083 114.554 -0.026 0.000 3.023 97 T HA 0.416 4.766 4.350 -0.000 0.000 0.253 97 T C 0.912 175.606 174.700 -0.010 0.000 1.038 97 T CA 0.299 62.390 62.100 -0.014 0.000 0.962 97 T CB 0.420 69.283 68.868 -0.009 0.000 1.018 97 T HN 0.440 nan 8.240 nan 0.000 0.521 98 G N 1.689 110.477 108.800 -0.019 0.000 2.828 98 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.463 98 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.463 98 G C -0.630 174.279 174.900 0.015 0.000 1.394 98 G CA -0.426 44.673 45.100 -0.003 0.000 0.862 98 G HN 0.804 nan 8.290 nan 0.000 0.540 99 I N -0.267 120.338 120.570 0.058 0.000 2.562 99 I HA 0.460 4.629 4.170 -0.000 0.000 0.301 99 I C -2.210 173.976 176.117 0.116 0.000 1.003 99 I CA -2.454 58.921 61.300 0.125 0.000 1.127 99 I CB 1.996 40.135 38.000 0.231 0.000 1.304 99 I HN 0.229 nan 8.210 nan 0.000 0.446 100 P HA 0.095 nan 4.420 nan 0.000 0.257 100 P C 0.869 178.219 177.300 0.082 0.000 1.189 100 P CA 0.056 63.205 63.100 0.081 0.000 0.780 100 P CB 0.410 32.152 31.700 0.069 0.000 0.772 101 L N 5.793 127.059 121.223 0.071 0.000 2.171 101 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 101 L C -0.378 176.541 176.870 0.082 0.000 1.084 101 L CA 2.088 56.980 54.840 0.087 0.000 0.771 101 L CB -1.516 40.578 42.059 0.059 0.000 0.890 101 L HN 0.493 nan 8.230 nan 0.000 0.437 102 P HA -0.163 nan 4.420 nan 0.000 0.213 102 P C 1.829 179.132 177.300 0.005 0.000 1.176 102 P CA 0.885 63.984 63.100 -0.002 0.000 0.894 102 P CB -0.088 31.593 31.700 -0.032 0.000 0.771 103 L N -0.238 120.965 121.223 -0.033 0.000 2.151 103 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 103 L C 2.487 179.321 176.870 -0.060 0.000 1.084 103 L CA 1.591 56.335 54.840 -0.160 0.000 0.764 103 L CB -1.347 40.630 42.059 -0.137 0.000 0.891 103 L HN -0.140 nan 8.230 nan 0.000 0.435 104 I N -0.720 119.937 120.570 0.145 0.000 2.058 104 I HA -0.377 3.792 4.170 -0.000 0.000 0.235 104 I C 2.577 178.914 176.117 0.367 0.000 1.053 104 I CA 1.891 63.378 61.300 0.311 0.000 1.313 104 I CB -0.443 37.755 38.000 0.330 0.000 1.039 104 I HN 0.287 nan 8.210 nan 0.000 0.396 105 K N 0.525 121.136 120.400 0.351 0.000 2.074 105 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 105 K C 2.311 179.125 176.600 0.356 0.000 1.048 105 K CA 2.058 58.600 56.287 0.426 0.000 0.926 105 K CB -0.180 32.449 32.500 0.216 0.000 0.713 105 K HN 0.236 nan 8.250 nan 0.000 0.444 106 S N -0.557 115.240 115.700 0.163 0.000 2.383 106 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 106 S C 1.884 176.620 174.600 0.226 0.000 1.030 106 S CA 1.062 59.320 58.200 0.098 0.000 1.002 106 S CB -0.311 62.832 63.200 -0.094 0.000 0.829 106 S HN 0.384 nan 8.310 nan 0.000 0.467 107 Y N 0.998 121.388 120.300 0.150 0.000 2.176 107 Y HA 0.142 4.692 4.550 -0.000 0.000 0.291 107 Y C 2.301 178.274 175.900 0.121 0.000 1.122 107 Y CA 0.492 58.655 58.100 0.105 0.000 1.128 107 Y CB -1.290 37.219 38.460 0.082 0.000 1.005 107 Y HN 0.323 nan 8.280 nan 0.000 0.509 108 L N -0.491 120.955 121.223 0.372 0.000 1.989 108 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 108 L C 2.211 179.159 176.870 0.130 0.000 1.071 108 L CA 1.740 56.727 54.840 0.245 0.000 0.749 108 L CB -1.567 40.670 42.059 0.296 0.000 0.890 108 L HN 0.150 nan 8.230 nan 0.000 0.431 109 F N 0.689 120.646 119.950 0.012 0.000 2.065 109 F HA -0.323 4.204 4.527 -0.000 0.000 0.298 109 F C 2.604 178.307 175.800 -0.161 0.000 1.112 109 F CA 2.394 60.222 58.000 -0.288 0.000 1.212 109 F CB -0.487 38.405 39.000 -0.180 0.000 0.975 109 F HN 0.321 nan 8.300 nan 0.000 0.476 110 Q N -0.169 119.675 119.800 0.075 0.000 2.226 110 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 110 Q C 2.227 178.190 176.000 -0.061 0.000 0.975 110 Q CA 1.493 57.302 55.803 0.011 0.000 0.866 110 Q CB -0.256 28.551 28.738 0.115 0.000 0.915 110 Q HN 0.492 nan 8.270 nan 0.000 0.440 111 L N -0.128 121.055 121.223 -0.066 0.000 1.982 111 L HA -0.176 4.163 4.340 -0.000 0.000 0.206 111 L C 2.213 178.979 176.870 -0.172 0.000 1.078 111 L CA 0.764 55.549 54.840 -0.091 0.000 0.749 111 L CB -0.615 41.402 42.059 -0.070 0.000 0.894 111 L HN 0.173 nan 8.230 nan 0.000 0.436 112 L N -0.160 120.918 121.223 -0.243 0.000 2.058 112 L HA -0.360 3.980 4.340 -0.000 0.000 0.226 112 L C 2.662 179.348 176.870 -0.307 0.000 1.089 112 L CA 2.016 56.677 54.840 -0.299 0.000 0.799 112 L CB -0.819 40.983 42.059 -0.427 0.000 0.900 112 L HN 0.397 nan 8.230 nan 0.000 0.442 113 Q N -0.132 119.446 119.800 -0.371 0.000 1.856 113 Q HA -0.203 4.136 4.340 -0.000 0.000 0.233 113 Q C 2.250 178.129 176.000 -0.202 0.000 0.995 113 Q CA 2.084 57.720 55.803 -0.278 0.000 0.877 113 Q CB -0.768 27.820 28.738 -0.251 0.000 0.937 113 Q HN 0.400 nan 8.270 nan 0.000 0.423 114 G N 1.305 110.041 108.800 -0.108 0.000 2.661 114 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.224 114 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.224 114 G C 1.324 176.166 174.900 -0.096 0.000 1.114 114 G CA 1.362 46.382 45.100 -0.133 0.000 0.751 114 G HN 0.394 nan 8.290 nan 0.000 0.609 115 L N 1.217 122.362 121.223 -0.131 0.000 1.961 115 L HA 0.211 4.550 4.340 -0.000 0.000 0.209 115 L C 3.189 179.904 176.870 -0.258 0.000 1.075 115 L CA 2.494 57.211 54.840 -0.205 0.000 0.749 115 L CB -1.112 40.757 42.059 -0.316 0.000 0.890 115 L HN 0.255 nan 8.230 nan 0.000 0.433 116 A N -1.065 121.597 122.820 -0.265 0.000 2.054 116 A HA -0.340 3.979 4.320 -0.000 0.000 0.223 116 A C 2.267 179.830 177.584 -0.035 0.000 1.169 116 A CA 2.281 54.234 52.037 -0.141 0.000 0.655 116 A CB -1.384 17.551 19.000 -0.109 0.000 0.812 116 A HN 0.639 nan 8.150 nan 0.000 0.462 117 F N 0.483 120.282 119.950 -0.252 0.000 2.084 117 F HA -0.229 4.298 4.527 -0.000 0.000 0.296 117 F C 2.508 178.216 175.800 -0.153 0.000 1.111 117 F CA 1.804 59.631 58.000 -0.289 0.000 1.224 117 F CB -0.668 37.925 39.000 -0.679 0.000 0.991 117 F HN 0.348 nan 8.300 nan 0.000 0.471 118 C N 0.149 119.434 119.300 -0.026 0.000 2.442 118 C HA -0.192 4.268 4.460 -0.000 0.000 0.279 118 C C 2.579 177.656 174.990 0.145 0.000 1.237 118 C CA 1.115 60.139 59.018 0.011 0.000 1.722 118 C CB -1.825 26.044 27.740 0.216 0.000 2.056 118 C HN 0.528 nan 8.230 nan 0.000 0.469 119 H N 1.810 120.920 119.070 0.068 0.000 2.330 119 H HA -0.172 4.384 4.556 -0.000 0.000 0.290 119 H C 2.552 177.985 175.328 0.176 0.000 1.111 119 H CA 2.377 58.536 56.048 0.184 0.000 1.226 119 H CB -0.790 29.037 29.762 0.109 0.000 1.355 119 H HN 0.650 nan 8.280 nan 0.000 0.485 120 S N -0.115 115.682 115.700 0.161 0.000 2.469 120 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 120 S C 1.276 175.874 174.600 -0.003 0.000 0.998 120 S CA 1.097 59.326 58.200 0.048 0.000 0.957 120 S CB -0.221 62.977 63.200 -0.002 0.000 0.764 120 S HN 0.486 nan 8.310 nan 0.000 0.514 121 H N 1.362 120.293 119.070 -0.233 0.000 2.519 121 H HA 0.483 5.039 4.556 -0.000 0.000 0.289 121 H C 0.492 175.680 175.328 -0.233 0.000 1.040 121 H CA -0.118 55.780 56.048 -0.250 0.000 1.165 121 H CB 0.118 29.717 29.762 -0.272 0.000 1.462 121 H HN 0.206 nan 8.280 nan 0.000 0.555 122 R N -0.758 119.583 120.500 -0.265 0.000 3.774 122 R HA -0.104 4.235 4.340 -0.000 0.000 0.320 122 R C -0.999 175.260 176.300 -0.069 0.000 1.175 122 R CA 0.401 56.037 56.100 -0.773 0.000 0.849 122 R CB -2.494 27.435 30.300 -0.619 0.000 1.365 122 R HN 0.080 nan 8.270 nan 0.000 0.502 123 V N 1.540 121.671 119.914 0.362 0.000 2.715 123 V HA 0.559 4.678 4.120 -0.000 0.000 0.310 123 V C 0.417 176.680 176.094 0.281 0.000 1.054 123 V CA -0.928 61.577 62.300 0.342 0.000 0.928 123 V CB 2.589 34.532 31.823 0.199 0.000 1.007 123 V HN -0.009 nan 8.190 nan 0.000 0.437 124 L N 3.176 124.451 121.223 0.086 0.000 2.322 124 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 124 L C 0.981 177.819 176.870 -0.053 0.000 1.014 124 L CA -0.269 54.535 54.840 -0.060 0.000 0.815 124 L CB 1.182 43.116 42.059 -0.208 0.000 1.247 124 L HN 0.787 nan 8.230 nan 0.000 0.421 125 H N 4.126 123.123 119.070 -0.121 0.000 2.276 125 H HA 0.055 4.610 4.556 -0.000 0.000 0.307 125 H C 0.812 176.002 175.328 -0.230 0.000 1.061 125 H CA 1.832 57.712 56.048 -0.280 0.000 1.336 125 H CB 0.683 30.242 29.762 -0.338 0.000 1.396 125 H HN 0.591 nan 8.280 nan 0.000 0.503 126 R N -1.162 119.380 120.500 0.070 0.000 3.621 126 R HA -0.170 4.170 4.340 -0.000 0.000 0.410 126 R C -0.005 176.330 176.300 0.058 0.000 0.541 126 R CA 1.450 57.534 56.100 -0.026 0.000 1.518 126 R CB -1.561 28.649 30.300 -0.149 0.000 2.022 126 R HN 0.319 nan 8.270 nan 0.000 0.356 127 D N 1.145 121.656 120.400 0.186 0.000 2.615 127 D HA 0.244 4.884 4.640 -0.000 0.000 0.236 127 D C -0.277 175.942 176.300 -0.135 0.000 1.233 127 D CA -0.035 54.017 54.000 0.087 0.000 0.829 127 D CB 0.111 41.008 40.800 0.162 0.000 1.024 127 D HN 0.166 nan 8.370 nan 0.000 0.490 128 L N 1.979 123.032 121.223 -0.283 0.000 2.433 128 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 128 L C 0.451 177.120 176.870 -0.336 0.000 1.128 128 L CA 0.367 54.954 54.840 -0.423 0.000 0.875 128 L CB 0.050 41.883 42.059 -0.377 0.000 1.171 128 L HN 0.060 nan 8.230 nan 0.000 0.463 129 K N 2.564 122.749 120.400 -0.358 0.000 2.610 129 K HA 0.320 4.639 4.320 -0.000 0.000 0.267 129 K C -2.914 173.531 176.600 -0.258 0.000 0.943 129 K CA -1.453 54.572 56.287 -0.437 0.000 0.862 129 K CB 1.492 33.946 32.500 -0.078 0.000 1.376 129 K HN -0.082 nan 8.250 nan 0.000 0.412 130 P HA -0.356 nan 4.420 nan 0.000 0.224 130 P C 0.749 178.000 177.300 -0.082 0.000 1.153 130 P CA 2.339 65.368 63.100 -0.119 0.000 0.947 130 P CB -0.010 31.664 31.700 -0.043 0.000 0.790 131 Q N -1.839 117.929 119.800 -0.055 0.000 2.443 131 Q HA -0.133 4.207 4.340 -0.000 0.000 0.213 131 Q C 0.901 176.881 176.000 -0.035 0.000 0.982 131 Q CA 1.270 57.049 55.803 -0.039 0.000 0.894 131 Q CB -0.855 27.866 28.738 -0.028 0.000 0.947 131 Q HN 0.394 nan 8.270 nan 0.000 0.480 132 N N -0.172 118.497 118.700 -0.052 0.000 2.205 132 N HA 0.210 4.950 4.740 -0.000 0.000 0.201 132 N C -0.866 174.617 175.510 -0.045 0.000 1.128 132 N CA 0.093 53.129 53.050 -0.025 0.000 0.867 132 N CB 0.753 39.225 38.487 -0.026 0.000 0.996 132 N HN 0.113 nan 8.380 nan 0.000 0.503 133 L N 1.406 122.573 121.223 -0.092 0.000 2.298 133 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 133 L C -0.600 176.193 176.870 -0.128 0.000 1.013 133 L CA -0.604 54.165 54.840 -0.117 0.000 0.824 133 L CB 1.398 43.358 42.059 -0.166 0.000 1.221 133 L HN -0.142 nan 8.230 nan 0.000 0.418 134 L N 4.434 125.587 121.223 -0.118 0.000 2.360 134 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 134 L C -0.275 176.486 176.870 -0.183 0.000 1.057 134 L CA -0.803 53.962 54.840 -0.126 0.000 0.803 134 L CB 1.702 43.709 42.059 -0.088 0.000 1.207 134 L HN 0.476 nan 8.230 nan 0.000 0.445 135 I N -0.693 119.777 120.570 -0.167 0.000 3.145 135 I HA 0.699 4.869 4.170 -0.000 0.000 0.313 135 I C -0.899 175.213 176.117 -0.008 0.000 1.122 135 I CA -0.742 60.450 61.300 -0.180 0.000 0.987 135 I CB 1.952 39.716 38.000 -0.393 0.000 1.236 135 I HN 0.625 nan 8.210 nan 0.000 0.453 136 N N -1.111 117.620 118.700 0.053 0.000 2.571 136 N HA 0.410 5.149 4.740 -0.000 0.000 0.273 136 N C 0.523 176.094 175.510 0.103 0.000 1.340 136 N CA -0.208 52.902 53.050 0.101 0.000 0.789 136 N CB 0.493 39.021 38.487 0.069 0.000 1.514 136 N HN 0.770 nan 8.380 nan 0.000 0.499 137 T N -2.152 112.447 114.554 0.075 0.000 2.721 137 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 137 T C 0.677 175.411 174.700 0.056 0.000 1.038 137 T CA 1.875 64.011 62.100 0.061 0.000 1.145 137 T CB -0.512 68.352 68.868 -0.006 0.000 0.858 137 T HN 0.656 nan 8.240 nan 0.000 0.459 138 E N 1.230 121.453 120.200 0.038 0.000 2.489 138 E HA 0.406 4.756 4.350 -0.000 0.000 0.193 138 E C 1.370 177.971 176.600 0.001 0.000 1.057 138 E CA 0.462 56.873 56.400 0.020 0.000 0.866 138 E CB -0.273 29.434 29.700 0.012 0.000 0.916 138 E HN 0.690 nan 8.360 nan 0.000 0.500 139 G N -0.020 108.789 108.800 0.015 0.000 2.215 139 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.198 139 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.198 139 G C -0.018 174.936 174.900 0.090 0.000 1.047 139 G CA -0.211 44.848 45.100 -0.068 0.000 0.747 139 G HN 0.487 nan 8.290 nan 0.000 0.495 140 A N -0.078 122.858 122.820 0.195 0.000 2.318 140 A HA 0.866 5.186 4.320 -0.000 0.000 0.324 140 A C -0.238 177.448 177.584 0.171 0.000 1.170 140 A CA -0.535 51.604 52.037 0.170 0.000 0.810 140 A CB 1.325 20.362 19.000 0.062 0.000 1.198 140 A HN 1.328 nan 8.150 nan 0.000 0.484 141 I N 2.362 123.000 120.570 0.112 0.000 2.447 141 I HA 0.417 4.586 4.170 -0.000 0.000 0.287 141 I C -0.383 175.698 176.117 -0.061 0.000 1.023 141 I CA -0.403 60.844 61.300 -0.087 0.000 1.083 141 I CB 1.326 39.148 38.000 -0.297 0.000 1.245 141 I HN 0.713 nan 8.210 nan 0.000 0.434 142 K N 6.554 126.909 120.400 -0.076 0.000 2.245 142 K HA 0.662 4.982 4.320 -0.000 0.000 0.234 142 K C -1.147 175.447 176.600 -0.010 0.000 1.021 142 K CA -0.842 55.420 56.287 -0.041 0.000 0.898 142 K CB 1.801 34.266 32.500 -0.057 0.000 1.163 142 K HN 0.473 nan 8.250 nan 0.000 0.459 143 L N 0.467 121.738 121.223 0.079 0.000 2.334 143 L HA 0.732 5.071 4.340 -0.000 0.000 0.270 143 L C -0.215 176.860 176.870 0.341 0.000 1.018 143 L CA -0.619 54.364 54.840 0.237 0.000 0.811 143 L CB 1.774 44.118 42.059 0.475 0.000 1.271 143 L HN 0.803 nan 8.230 nan 0.000 0.443 144 A N 0.147 123.234 122.820 0.445 0.000 2.593 144 A HA 0.501 4.821 4.320 -0.000 0.000 0.304 144 A C -0.970 176.917 177.584 0.504 0.000 1.233 144 A CA -0.386 51.887 52.037 0.394 0.000 0.661 144 A CB 0.774 19.866 19.000 0.154 0.000 1.338 144 A HN 0.719 nan 8.150 nan 0.000 0.495 145 D N -1.482 119.121 120.400 0.338 0.000 2.886 145 D HA -0.167 4.473 4.640 -0.000 0.000 0.221 145 D C -0.544 175.890 176.300 0.223 0.000 1.227 145 D CA 0.637 54.796 54.000 0.266 0.000 0.746 145 D CB -1.184 39.728 40.800 0.188 0.000 0.935 145 D HN 0.429 nan 8.370 nan 0.000 0.399 146 F N -0.042 119.854 119.950 -0.091 0.000 2.697 146 F HA 0.309 4.836 4.527 -0.000 0.000 0.297 146 F C 2.248 177.971 175.800 -0.128 0.000 1.203 146 F CA 0.409 58.249 58.000 -0.267 0.000 1.421 146 F CB -0.074 38.792 39.000 -0.224 0.000 1.033 146 F HN 0.334 nan 8.300 nan 0.000 0.512 147 G N -0.544 108.301 108.800 0.074 0.000 2.509 147 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.218 147 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.218 147 G C 1.375 176.295 174.900 0.032 0.000 1.124 147 G CA 0.417 45.556 45.100 0.065 0.000 0.776 147 G HN 0.438 nan 8.290 nan 0.000 0.547 148 L N 0.270 121.486 121.223 -0.011 0.000 3.016 148 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 148 L C 1.149 177.983 176.870 -0.059 0.000 1.182 148 L CA -0.539 54.302 54.840 0.001 0.000 0.997 148 L CB 0.649 42.731 42.059 0.038 0.000 1.354 148 L HN 0.150 nan 8.230 nan 0.000 0.569 149 A N 1.450 124.184 122.820 -0.144 0.000 2.451 149 A HA 0.508 4.828 4.320 -0.000 0.000 0.266 149 A C 0.108 177.669 177.584 -0.038 0.000 1.119 149 A CA 0.185 52.114 52.037 -0.181 0.000 0.786 149 A CB 0.069 18.894 19.000 -0.292 0.000 1.061 149 A HN 0.276 nan 8.150 nan 0.000 0.503 150 R N 1.263 121.754 120.500 -0.015 0.000 2.888 150 R HA 0.699 5.039 4.340 -0.000 0.000 0.264 150 R C -0.445 175.907 176.300 0.087 0.000 1.045 150 R CA -0.647 55.480 56.100 0.045 0.000 0.962 150 R CB 2.041 32.378 30.300 0.062 0.000 1.210 150 R HN 0.754 nan 8.270 nan 0.000 0.479 151 A N 1.217 124.109 122.820 0.120 0.000 2.354 151 A HA 0.482 4.802 4.320 -0.000 0.000 0.269 151 A C -0.314 177.430 177.584 0.267 0.000 1.109 151 A CA -0.388 51.761 52.037 0.186 0.000 0.800 151 A CB -0.052 19.009 19.000 0.102 0.000 1.045 151 A HN 0.445 nan 8.150 nan 0.000 0.489 152 F N 0.794 120.730 119.950 -0.024 0.000 2.518 152 F HA 0.139 4.666 4.527 -0.000 0.000 0.329 152 F C 1.801 177.601 175.800 -0.001 0.000 1.009 152 F CA 1.731 59.712 58.000 -0.030 0.000 1.248 152 F CB -0.393 38.573 39.000 -0.055 0.000 0.933 152 F HN 1.218 nan 8.300 nan 0.000 0.625 153 G N 1.155 110.045 108.800 0.150 0.000 2.221 153 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.265 153 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.265 153 G C -0.387 174.635 174.900 0.204 0.000 1.041 153 G CA -0.017 45.139 45.100 0.094 0.000 0.807 153 G HN 0.917 nan 8.290 nan 0.000 0.502 154 V N -1.128 118.945 119.914 0.266 0.000 2.546 154 V HA 0.695 4.815 4.120 -0.000 0.000 0.284 154 V C -0.972 175.349 176.094 0.378 0.000 1.050 154 V CA -2.078 60.400 62.300 0.296 0.000 0.981 154 V CB 1.495 33.484 31.823 0.276 0.000 0.990 154 V HN 0.252 nan 8.190 nan 0.000 0.474 155 P HA 0.301 nan 4.420 nan 0.000 0.278 155 P C -0.433 176.761 177.300 -0.177 0.000 1.258 155 P CA -0.321 62.784 63.100 0.009 0.000 0.811 155 P CB 1.548 33.196 31.700 -0.087 0.000 1.063 156 V N -0.183 119.481 119.914 -0.416 0.000 2.488 156 V HA 0.483 4.603 4.120 -0.000 0.000 0.277 156 V C 0.354 176.273 176.094 -0.291 0.000 1.046 156 V CA -0.321 61.672 62.300 -0.511 0.000 0.986 156 V CB 0.045 31.546 31.823 -0.537 0.000 0.989 156 V HN 0.549 nan 8.190 nan 0.000 0.475 157 R N 2.724 123.098 120.500 -0.210 0.000 2.575 157 R HA 0.637 4.977 4.340 -0.000 0.000 0.293 157 R C -0.805 175.317 176.300 -0.297 0.000 0.983 157 R CA -0.260 55.701 56.100 -0.232 0.000 0.887 157 R CB 2.222 32.468 30.300 -0.091 0.000 1.184 157 R HN 0.955 nan 8.270 nan 0.000 0.445 158 T N 2.496 116.765 114.554 -0.475 0.000 2.863 158 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 158 T C -1.410 172.865 174.700 -0.708 0.000 1.009 158 T CA -0.265 61.588 62.100 -0.412 0.000 0.989 158 T CB 0.668 69.386 68.868 -0.248 0.000 1.004 158 T HN 0.437 nan 8.240 nan 0.000 0.455 162 E N 2.701 122.762 120.200 -0.232 0.000 2.222 162 E HA 0.276 4.626 4.350 -0.000 0.000 0.312 162 E C -0.698 175.926 176.600 0.040 0.000 1.263 162 E CA -0.226 56.165 56.400 -0.015 0.000 1.356 162 E CB 0.059 29.736 29.700 -0.039 0.000 1.180 162 E HN 0.308 nan 8.360 nan 0.000 0.494 163 V N 4.890 124.847 119.914 0.071 0.000 2.270 163 V HA 0.134 4.253 4.120 -0.000 0.000 0.263 163 V C 0.366 176.508 176.094 0.081 0.000 1.066 163 V CA -0.498 61.839 62.300 0.062 0.000 0.857 163 V CB 0.763 32.618 31.823 0.053 0.000 1.099 163 V HN 0.245 nan 8.190 nan 0.000 0.476 164 V N 3.534 123.502 119.914 0.090 0.000 3.513 164 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 164 V C 1.691 177.865 176.094 0.133 0.000 1.058 164 V CA -0.181 62.184 62.300 0.110 0.000 1.003 164 V CB 1.067 32.963 31.823 0.122 0.000 1.236 164 V HN 0.709 nan 8.190 nan 0.000 0.436 165 T N 0.162 114.811 114.554 0.158 0.000 2.708 165 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 165 T C 1.341 176.267 174.700 0.376 0.000 1.037 165 T CA 1.866 64.108 62.100 0.237 0.000 1.146 165 T CB -0.342 68.608 68.868 0.137 0.000 0.865 165 T HN 0.476 nan 8.240 nan 0.000 0.435 166 L N -2.486 118.909 121.223 0.287 0.000 5.279 166 L HA -0.196 4.143 4.340 -0.000 0.000 0.428 166 L C 1.174 178.194 176.870 0.249 0.000 0.974 166 L CA 1.020 56.001 54.840 0.235 0.000 1.338 166 L CB -1.961 40.168 42.059 0.117 0.000 1.740 166 L HN 0.375 nan 8.230 nan 0.000 0.657 167 W N -0.916 120.336 121.300 -0.079 0.000 2.364 167 W HA -0.109 4.551 4.660 -0.000 0.000 0.281 167 W C 1.889 178.234 176.519 -0.290 0.000 1.219 167 W CA 1.491 58.675 57.345 -0.268 0.000 1.220 167 W CB -0.574 28.549 29.460 -0.562 0.000 1.127 167 W HN 0.324 nan 8.180 nan 0.000 0.556 168 Y N -0.735 119.829 120.300 0.441 0.000 2.681 168 Y HA 0.337 4.887 4.550 -0.000 0.000 0.267 168 Y C 0.860 177.017 175.900 0.429 0.000 1.166 168 Y CA -0.996 57.355 58.100 0.420 0.000 1.209 168 Y CB -0.542 38.093 38.460 0.291 0.000 1.161 168 Y HN -0.340 nan 8.280 nan 0.000 0.534 169 R N 1.103 121.849 120.500 0.410 0.000 2.410 169 R HA 0.679 5.019 4.340 -0.000 0.000 0.288 169 R C -0.030 176.274 176.300 0.007 0.000 1.051 169 R CA -0.309 55.929 56.100 0.229 0.000 1.021 169 R CB 0.675 31.066 30.300 0.152 0.000 1.032 169 R HN 0.255 nan 8.270 nan 0.000 0.481 170 A N 5.143 127.750 122.820 -0.354 0.000 2.316 170 A HA 0.328 4.648 4.320 -0.000 0.000 0.284 170 A C -1.639 175.636 177.584 -0.515 0.000 1.115 170 A CA -1.552 49.820 52.037 -1.108 0.000 0.812 170 A CB 0.368 18.766 19.000 -1.004 0.000 1.064 170 A HN 0.699 nan 8.150 nan 0.000 0.489 171 P HA -0.285 nan 4.420 nan 0.000 0.217 171 P C 1.051 178.521 177.300 0.284 0.000 1.151 171 P CA 1.881 65.023 63.100 0.070 0.000 0.849 171 P CB 0.079 32.002 31.700 0.372 0.000 0.787 172 E N 0.149 120.490 120.200 0.234 0.000 2.150 172 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 172 E C 1.983 178.688 176.600 0.176 0.000 0.985 172 E CA 1.032 57.663 56.400 0.385 0.000 0.814 172 E CB -1.027 28.832 29.700 0.264 0.000 0.752 172 E HN 0.235 nan 8.360 nan 0.000 0.466 173 I N 1.353 121.972 120.570 0.081 0.000 2.406 173 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 173 I C 2.565 178.696 176.117 0.024 0.000 1.122 173 I CA 0.655 61.983 61.300 0.046 0.000 1.431 173 I CB -0.176 37.879 38.000 0.091 0.000 1.087 173 I HN 0.036 nan 8.210 nan 0.000 0.424 174 L N -0.617 120.628 121.223 0.036 0.000 2.046 174 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 174 L C 1.987 178.877 176.870 0.034 0.000 1.077 174 L CA 1.176 56.025 54.840 0.015 0.000 0.747 174 L CB -0.638 41.422 42.059 0.002 0.000 0.896 174 L HN 0.193 nan 8.230 nan 0.000 0.432 175 L N 0.460 121.743 121.223 0.100 0.000 2.711 175 L HA 0.101 4.441 4.340 -0.000 0.000 0.242 175 L C 0.882 177.787 176.870 0.059 0.000 1.153 175 L CA 0.325 55.234 54.840 0.115 0.000 0.898 175 L CB -1.197 40.951 42.059 0.149 0.000 1.044 175 L HN 0.336 nan 8.230 nan 0.000 0.437 176 G N 0.337 109.147 108.800 0.017 0.000 3.341 176 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.374 176 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.374 176 G C -0.314 174.567 174.900 -0.033 0.000 0.885 176 G CA -0.338 44.743 45.100 -0.032 0.000 0.740 176 G HN 0.531 nan 8.290 nan 0.000 0.390 177 C N 2.437 121.697 119.300 -0.068 0.000 2.832 177 C HA 0.742 5.202 4.460 -0.000 0.000 0.383 177 C C 0.067 174.968 174.990 -0.147 0.000 1.046 177 C CA -2.219 56.767 59.018 -0.053 0.000 1.242 177 C CB 1.575 29.340 27.740 0.041 0.000 1.693 177 C HN 0.920 nan 8.230 nan 0.000 0.497 178 K N 2.681 122.937 120.400 -0.239 0.000 2.586 178 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 178 K C 0.221 176.527 176.600 -0.491 0.000 0.972 178 K CA 0.774 56.709 56.287 -0.587 0.000 1.040 178 K CB -0.305 31.670 32.500 -0.875 0.000 0.870 178 K HN 1.105 nan 8.250 nan 0.000 0.497 179 Y N -1.794 118.441 120.300 -0.109 0.000 2.506 179 Y HA -0.326 4.224 4.550 -0.000 0.000 0.213 179 Y C 0.233 176.137 175.900 0.008 0.000 1.698 179 Y CA 0.329 58.401 58.100 -0.048 0.000 1.420 179 Y CB -1.802 36.685 38.460 0.045 0.000 2.063 179 Y HN 0.660 nan 8.280 nan 0.000 0.255 180 Y N -1.277 119.115 120.300 0.154 0.000 2.609 180 Y HA 0.864 5.413 4.550 -0.000 0.000 0.342 180 Y C -0.010 175.865 175.900 -0.041 0.000 1.058 180 Y CA -1.027 57.104 58.100 0.052 0.000 1.055 180 Y CB 2.099 40.572 38.460 0.021 0.000 1.292 180 Y HN 0.873 nan 8.280 nan 0.000 0.476 181 S N -0.996 114.738 115.700 0.056 0.000 2.753 181 S HA 0.265 4.735 4.470 -0.000 0.000 0.302 181 S C 0.854 175.265 174.600 -0.315 0.000 1.104 181 S CA 0.035 58.110 58.200 -0.207 0.000 0.968 181 S CB 0.913 64.011 63.200 -0.170 0.000 1.278 181 S HN 0.863 nan 8.310 nan 0.000 0.549 182 T N -2.115 112.144 114.554 -0.492 0.000 3.055 182 T HA 0.163 4.512 4.350 -0.000 0.000 0.265 182 T C 1.842 176.471 174.700 -0.119 0.000 1.111 182 T CA 0.737 62.514 62.100 -0.538 0.000 1.118 182 T CB -0.844 67.446 68.868 -0.964 0.000 0.909 182 T HN 0.859 nan 8.240 nan 0.000 0.501 183 A N 1.972 124.740 122.820 -0.088 0.000 2.070 183 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 183 A C 2.619 180.255 177.584 0.086 0.000 1.159 183 A CA 1.530 53.576 52.037 0.016 0.000 0.656 183 A CB -1.053 17.935 19.000 -0.020 0.000 0.800 183 A HN 0.707 nan 8.150 nan 0.000 0.453 184 V N -1.328 118.611 119.914 0.042 0.000 2.261 184 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 184 V C 1.772 177.965 176.094 0.166 0.000 1.047 184 V CA 2.454 64.805 62.300 0.086 0.000 1.015 184 V CB -1.154 30.669 31.823 0.001 0.000 0.642 184 V HN 0.395 nan 8.190 nan 0.000 0.446 185 D N 0.787 121.258 120.400 0.119 0.000 2.221 185 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 185 D C 1.825 178.196 176.300 0.118 0.000 0.982 185 D CA 1.260 55.328 54.000 0.114 0.000 0.857 185 D CB -0.274 40.627 40.800 0.168 0.000 0.934 185 D HN 0.425 nan 8.370 nan 0.000 0.475 186 I N -0.054 120.620 120.570 0.173 0.000 3.646 186 I HA -0.071 4.099 4.170 -0.000 0.000 0.301 186 I C 1.371 177.608 176.117 0.201 0.000 1.276 186 I CA 0.278 61.659 61.300 0.136 0.000 1.254 186 I CB -0.686 37.395 38.000 0.134 0.000 1.020 186 I HN 0.289 nan 8.210 nan 0.000 0.473 187 W N 0.651 121.987 121.300 0.059 0.000 2.777 187 W HA 0.013 4.673 4.660 -0.000 0.000 0.260 187 W C 1.977 178.580 176.519 0.139 0.000 1.194 187 W CA 0.375 57.781 57.345 0.102 0.000 1.447 187 W CB -0.027 29.498 29.460 0.109 0.000 1.009 187 W HN -0.050 nan 8.180 nan 0.000 0.613 188 S N 1.961 117.867 115.700 0.343 0.000 2.359 188 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 188 S C 1.857 176.446 174.600 -0.019 0.000 1.035 188 S CA 1.468 59.785 58.200 0.196 0.000 1.018 188 S CB -0.740 62.486 63.200 0.043 0.000 0.876 188 S HN 0.095 nan 8.310 nan 0.000 0.448 189 L N 1.432 122.636 121.223 -0.032 0.000 2.131 189 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 189 L C 2.621 179.489 176.870 -0.003 0.000 1.092 189 L CA 1.681 56.493 54.840 -0.046 0.000 0.759 189 L CB -2.266 39.761 42.059 -0.052 0.000 0.903 189 L HN 0.419 nan 8.230 nan 0.000 0.435 190 G N -0.027 108.742 108.800 -0.052 0.000 2.628 190 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 190 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 190 G C 1.786 176.657 174.900 -0.049 0.000 1.240 190 G CA 1.349 46.397 45.100 -0.088 0.000 0.792 190 G HN 0.440 nan 8.290 nan 0.000 0.593 191 C N 0.812 120.026 119.300 -0.142 0.000 2.336 191 C HA -0.165 4.295 4.460 -0.000 0.000 0.278 191 C C 2.791 177.820 174.990 0.065 0.000 1.172 191 C CA 0.949 59.956 59.018 -0.019 0.000 1.779 191 C CB -1.475 26.427 27.740 0.271 0.000 1.986 191 C HN 0.507 nan 8.230 nan 0.000 0.430 192 I N 0.630 121.250 120.570 0.083 0.000 2.227 192 I HA -0.307 3.863 4.170 -0.000 0.000 0.250 192 I C 2.433 178.612 176.117 0.103 0.000 1.087 192 I CA 2.149 63.471 61.300 0.036 0.000 1.352 192 I CB -0.682 37.248 38.000 -0.116 0.000 1.043 192 I HN 0.381 nan 8.210 nan 0.000 0.425 193 F N 2.115 122.041 119.950 -0.040 0.000 2.060 193 F HA -0.107 4.419 4.527 -0.000 0.000 0.295 193 F C 2.437 178.223 175.800 -0.023 0.000 1.120 193 F CA 1.407 59.397 58.000 -0.018 0.000 1.205 193 F CB -0.711 38.260 39.000 -0.047 0.000 0.986 193 F HN -0.021 nan 8.300 nan 0.000 0.470 194 A N -0.645 121.988 122.820 -0.312 0.000 2.259 194 A HA -0.122 4.198 4.320 -0.000 0.000 0.212 194 A C 2.082 179.511 177.584 -0.259 0.000 1.178 194 A CA 1.426 53.203 52.037 -0.434 0.000 0.734 194 A CB -0.992 17.808 19.000 -0.334 0.000 0.774 194 A HN 0.666 nan 8.150 nan 0.000 0.481 195 E N -1.062 119.059 120.200 -0.131 0.000 2.251 195 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 195 E C 1.851 178.436 176.600 -0.024 0.000 0.964 195 E CA 0.140 56.509 56.400 -0.051 0.000 0.868 195 E CB -0.038 29.690 29.700 0.047 0.000 0.828 195 E HN 0.631 nan 8.360 nan 0.000 0.481 196 M N 0.191 119.790 119.600 -0.001 0.000 2.254 196 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 196 M C 1.939 178.243 176.300 0.006 0.000 1.066 196 M CA 0.693 56.030 55.300 0.062 0.000 1.123 196 M CB 0.150 32.845 32.600 0.159 0.000 1.388 196 M HN 0.038 nan 8.290 nan 0.000 0.425 197 V N 0.340 120.192 119.914 -0.105 0.000 2.251 197 V HA -0.230 3.890 4.120 -0.000 0.000 0.230 197 V C 2.492 178.532 176.094 -0.091 0.000 1.032 197 V CA 2.422 64.642 62.300 -0.133 0.000 0.997 197 V CB -1.259 30.388 31.823 -0.293 0.000 0.643 197 V HN 0.545 nan 8.190 nan 0.000 0.462 198 T N -2.021 112.459 114.554 -0.123 0.000 3.026 198 T HA -0.230 4.120 4.350 -0.000 0.000 0.271 198 T C 1.356 176.020 174.700 -0.061 0.000 1.149 198 T CA 1.544 63.588 62.100 -0.094 0.000 1.088 198 T CB -0.343 68.450 68.868 -0.125 0.000 0.857 198 T HN 0.514 nan 8.240 nan 0.000 0.551 199 R N -0.281 120.192 120.500 -0.045 0.000 3.872 199 R HA -0.193 4.147 4.340 -0.000 0.000 0.377 199 R C 0.261 176.554 176.300 -0.011 0.000 0.628 199 R CA 1.988 58.076 56.100 -0.021 0.000 1.612 199 R CB -1.448 28.839 30.300 -0.022 0.000 2.008 199 R HN 0.771 nan 8.270 nan 0.000 0.414 200 R N 1.260 121.747 120.500 -0.021 0.000 2.368 200 R HA 0.744 5.084 4.340 -0.000 0.000 0.302 200 R C -0.240 176.063 176.300 0.007 0.000 1.002 200 R CA -0.071 56.029 56.100 -0.000 0.000 0.929 200 R CB 1.333 31.625 30.300 -0.014 0.000 1.073 200 R HN 0.148 nan 8.270 nan 0.000 0.464 201 A N 3.669 126.537 122.820 0.080 0.000 2.566 201 A HA -0.056 4.264 4.320 -0.000 0.000 0.245 201 A C 1.084 178.673 177.584 0.009 0.000 1.056 201 A CA -0.467 51.650 52.037 0.134 0.000 0.757 201 A CB 0.036 19.246 19.000 0.350 0.000 0.979 201 A HN 0.856 nan 8.150 nan 0.000 0.508 202 L N 3.083 124.231 121.223 -0.125 0.000 1.971 202 L HA -0.022 4.317 4.340 -0.000 0.000 0.215 202 L C 0.321 176.852 176.870 -0.565 0.000 1.072 202 L CA 2.030 56.586 54.840 -0.473 0.000 0.758 202 L CB -0.541 41.082 42.059 -0.727 0.000 0.889 202 L HN 0.622 nan 8.230 nan 0.000 0.433 203 F N 1.063 120.976 119.950 -0.062 0.000 2.676 203 F HA 0.411 4.938 4.527 -0.000 0.000 0.371 203 F C -2.228 173.327 175.800 -0.408 0.000 1.141 203 F CA -2.578 55.327 58.000 -0.159 0.000 1.133 203 F CB 0.378 39.342 39.000 -0.059 0.000 1.376 203 F HN -0.016 nan 8.300 nan 0.000 0.491 204 P HA 0.231 nan 4.420 nan 0.000 0.276 204 P C 0.088 176.600 177.300 -1.312 0.000 1.253 204 P CA 0.240 62.338 63.100 -1.671 0.000 0.766 204 P CB 1.469 32.451 31.700 -1.197 0.000 0.845 205 G N 2.663 110.441 108.800 -1.704 0.000 2.448 205 G HA2 0.507 4.467 3.960 -0.000 0.000 0.324 205 G HA3 0.507 4.467 3.960 -0.000 0.000 0.324 205 G C 0.050 174.718 174.900 -0.387 0.000 1.203 205 G CA -0.595 44.058 45.100 -0.745 0.000 0.954 205 G HN 0.446 nan 8.290 nan 0.000 0.480 206 D N -1.429 118.842 120.400 -0.217 0.000 2.448 206 D HA 0.099 4.738 4.640 -0.000 0.000 0.256 206 D C 0.756 177.008 176.300 -0.081 0.000 1.108 206 D CA 0.482 54.429 54.000 -0.088 0.000 0.848 206 D CB 0.608 41.351 40.800 -0.095 0.000 1.281 206 D HN 0.546 nan 8.370 nan 0.000 0.509 207 S N -0.463 115.159 115.700 -0.131 0.000 2.535 207 S HA 0.291 4.761 4.470 -0.000 0.000 0.272 207 S C 0.419 174.913 174.600 -0.177 0.000 1.149 207 S CA -0.781 57.338 58.200 -0.136 0.000 0.888 207 S CB 2.438 65.543 63.200 -0.157 0.000 1.110 207 S HN -0.089 nan 8.310 nan 0.000 0.463 208 E N 0.626 120.730 120.200 -0.159 0.000 2.130 208 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 208 E C 1.432 177.863 176.600 -0.282 0.000 0.998 208 E CA 1.410 57.706 56.400 -0.174 0.000 0.806 208 E CB -0.310 29.309 29.700 -0.135 0.000 0.738 208 E HN 0.629 nan 8.360 nan 0.000 0.459 209 I N 1.531 121.877 120.570 -0.373 0.000 2.614 209 I HA -0.214 3.955 4.170 -0.000 0.000 0.258 209 I C 1.786 177.464 176.117 -0.731 0.000 1.189 209 I CA 1.394 62.303 61.300 -0.651 0.000 1.462 209 I CB -0.012 37.584 38.000 -0.674 0.000 1.092 209 I HN -0.008 nan 8.210 nan 0.000 0.442 210 D N -1.013 119.123 120.400 -0.440 0.000 2.162 210 D HA -0.204 4.436 4.640 -0.000 0.000 0.205 210 D C 2.125 178.275 176.300 -0.249 0.000 0.964 210 D CA 0.791 54.597 54.000 -0.324 0.000 0.847 210 D CB -0.061 40.587 40.800 -0.253 0.000 0.988 210 D HN 0.216 nan 8.370 nan 0.000 0.480 211 Q N 0.442 120.096 119.800 -0.244 0.000 2.014 211 Q HA -0.161 4.179 4.340 -0.000 0.000 0.207 211 Q C 2.081 177.973 176.000 -0.180 0.000 0.993 211 Q CA 1.523 57.207 55.803 -0.198 0.000 0.850 211 Q CB -0.698 27.948 28.738 -0.153 0.000 0.916 211 Q HN 0.407 nan 8.270 nan 0.000 0.417 212 L N -0.731 120.370 121.223 -0.203 0.000 1.908 212 L HA -0.234 4.106 4.340 -0.000 0.000 0.227 212 L C 2.153 178.914 176.870 -0.183 0.000 1.087 212 L CA 1.749 56.441 54.840 -0.247 0.000 0.797 212 L CB -0.891 40.907 42.059 -0.435 0.000 0.893 212 L HN 0.296 nan 8.230 nan 0.000 0.432 213 F N 0.186 119.802 119.950 -0.557 0.000 2.094 213 F HA -0.374 4.153 4.527 -0.000 0.000 0.296 213 F C 2.691 178.355 175.800 -0.227 0.000 1.070 213 F CA 1.707 59.545 58.000 -0.270 0.000 1.255 213 F CB -1.192 37.718 39.000 -0.150 0.000 1.000 213 F HN 0.144 nan 8.300 nan 0.000 0.490 214 R N 0.150 120.630 120.500 -0.034 0.000 2.088 214 R HA -0.179 4.160 4.340 -0.000 0.000 0.232 214 R C 2.318 178.629 176.300 0.017 0.000 1.136 214 R CA 2.020 58.091 56.100 -0.049 0.000 0.926 214 R CB -0.829 29.462 30.300 -0.016 0.000 0.837 214 R HN 0.250 nan 8.270 nan 0.000 0.429 215 I N 0.280 120.761 120.570 -0.148 0.000 2.091 215 I HA -0.363 3.806 4.170 -0.000 0.000 0.240 215 I C 2.212 178.540 176.117 0.352 0.000 1.046 215 I CA 1.563 62.734 61.300 -0.215 0.000 1.306 215 I CB -0.461 37.462 38.000 -0.129 0.000 1.018 215 I HN 0.086 nan 8.210 nan 0.000 0.404 216 F N 0.726 120.778 119.950 0.170 0.000 2.095 216 F HA -0.220 4.306 4.527 -0.000 0.000 0.298 216 F C 2.710 178.689 175.800 0.298 0.000 1.104 216 F CA 1.533 59.724 58.000 0.318 0.000 1.232 216 F CB -1.134 38.075 39.000 0.348 0.000 0.987 216 F HN -0.003 nan 8.300 nan 0.000 0.475 217 R N -0.455 120.204 120.500 0.266 0.000 2.152 217 R HA -0.107 4.232 4.340 -0.000 0.000 0.232 217 R C 1.853 178.160 176.300 0.013 0.000 1.117 217 R CA 1.776 57.772 56.100 -0.173 0.000 0.981 217 R CB -0.261 29.543 30.300 -0.826 0.000 0.870 217 R HN 0.219 nan 8.270 nan 0.000 0.451 218 T N -0.411 114.223 114.554 0.132 0.000 2.925 218 T HA 0.130 4.480 4.350 -0.000 0.000 0.245 218 T C 1.100 175.887 174.700 0.145 0.000 1.025 218 T CA 0.525 62.712 62.100 0.145 0.000 1.149 218 T CB 0.212 69.276 68.868 0.327 0.000 0.866 218 T HN 0.107 nan 8.240 nan 0.000 0.437 219 L N 1.219 122.572 121.223 0.216 0.000 2.741 219 L HA 0.400 4.740 4.340 -0.000 0.000 0.237 219 L C 0.875 177.894 176.870 0.248 0.000 1.178 219 L CA -0.474 54.465 54.840 0.165 0.000 0.973 219 L CB -0.442 41.663 42.059 0.078 0.000 1.255 219 L HN 0.423 nan 8.230 nan 0.000 0.498 220 G N 0.159 109.125 108.800 0.277 0.000 2.850 220 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 220 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 220 G C -0.114 174.905 174.900 0.198 0.000 1.164 220 G CA -0.766 44.491 45.100 0.262 0.000 0.826 220 G HN 0.019 nan 8.290 nan 0.000 0.586 221 T N 5.763 120.384 114.554 0.112 0.000 2.754 221 T HA 0.406 4.756 4.350 -0.000 0.000 0.282 221 T C -0.972 173.562 174.700 -0.277 0.000 0.923 221 T CA 0.256 62.255 62.100 -0.169 0.000 1.164 221 T CB 0.536 69.403 68.868 -0.002 0.000 0.873 221 T HN 0.651 nan 8.240 nan 0.000 0.537 222 P HA 0.053 nan 4.420 nan 0.000 0.264 222 P C -0.763 176.369 177.300 -0.280 0.000 1.179 222 P CA -0.091 62.689 63.100 -0.534 0.000 0.763 222 P CB 0.617 31.563 31.700 -1.257 0.000 0.806 223 D N 0.598 120.917 120.400 -0.136 0.000 2.493 223 D HA 0.164 4.804 4.640 -0.000 0.000 0.239 223 D C 0.943 177.188 176.300 -0.091 0.000 1.049 223 D CA -0.818 53.112 54.000 -0.117 0.000 1.008 223 D CB 0.461 41.228 40.800 -0.054 0.000 1.398 223 D HN 0.136 nan 8.370 nan 0.000 0.513 224 E N -0.066 120.063 120.200 -0.118 0.000 2.147 224 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 224 E C 1.979 178.592 176.600 0.021 0.000 1.005 224 E CA 0.905 57.257 56.400 -0.080 0.000 0.810 224 E CB -0.266 29.380 29.700 -0.090 0.000 0.736 224 E HN 0.398 nan 8.360 nan 0.000 0.460 225 V N 0.939 120.870 119.914 0.029 0.000 2.217 225 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 225 V C 2.485 178.654 176.094 0.126 0.000 1.050 225 V CA 2.129 64.468 62.300 0.065 0.000 1.007 225 V CB -0.966 30.889 31.823 0.054 0.000 0.639 225 V HN 0.180 nan 8.190 nan 0.000 0.452 226 V N -1.405 118.604 119.914 0.159 0.000 2.594 226 V HA -0.141 3.978 4.120 -0.000 0.000 0.253 226 V C 0.589 176.913 176.094 0.384 0.000 1.069 226 V CA 1.404 63.855 62.300 0.252 0.000 1.082 226 V CB 0.009 31.991 31.823 0.264 0.000 0.680 226 V HN 0.730 nan 8.190 nan 0.000 0.469 227 W N 2.346 123.696 121.300 0.083 0.000 2.492 227 W HA 0.509 5.169 4.660 -0.000 0.000 0.287 227 W C -3.152 173.349 176.519 -0.030 0.000 1.008 227 W CA -3.454 53.920 57.345 0.050 0.000 1.557 227 W CB 0.778 30.220 29.460 -0.030 0.000 1.419 227 W HN 0.151 nan 8.180 nan 0.000 0.408 228 P HA 0.271 nan 4.420 nan 0.000 0.266 228 P C 0.631 178.015 177.300 0.139 0.000 1.215 228 P CA 1.392 64.591 63.100 0.165 0.000 0.763 228 P CB 0.677 32.452 31.700 0.124 0.000 0.806 229 G N 1.995 110.756 108.800 -0.065 0.000 2.164 229 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 229 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 229 G C 0.514 175.156 174.900 -0.429 0.000 1.031 229 G CA 0.023 45.028 45.100 -0.159 0.000 0.730 229 G HN 0.425 nan 8.290 nan 0.000 0.501 230 V N -2.284 117.208 119.914 -0.703 0.000 2.341 230 V HA 0.139 4.259 4.120 -0.000 0.000 0.240 230 V C 2.760 178.296 176.094 -0.931 0.000 1.035 230 V CA 2.435 64.100 62.300 -1.057 0.000 1.033 230 V CB -1.376 29.684 31.823 -1.271 0.000 0.678 230 V HN 1.070 nan 8.190 nan 0.000 0.464 231 T N -0.660 113.295 114.554 -0.998 0.000 3.398 231 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 231 T C 1.057 175.561 174.700 -0.327 0.000 1.216 231 T CA 1.383 62.991 62.100 -0.821 0.000 1.018 231 T CB -0.888 67.695 68.868 -0.475 0.000 0.887 231 T HN 0.645 nan 8.240 nan 0.000 0.586 232 S N -0.902 114.620 115.700 -0.297 0.000 2.744 232 S HA 0.359 4.829 4.470 -0.000 0.000 0.265 232 S C 0.445 174.981 174.600 -0.107 0.000 1.065 232 S CA -0.671 57.442 58.200 -0.146 0.000 1.191 232 S CB 0.181 63.301 63.200 -0.133 0.000 1.150 232 S HN 0.341 nan 8.310 nan 0.000 0.646 233 M N 3.117 122.623 119.600 -0.155 0.000 2.427 233 M HA 0.154 4.634 4.480 -0.000 0.000 0.345 233 M C -1.711 174.591 176.300 0.002 0.000 1.653 233 M CA -1.651 53.593 55.300 -0.093 0.000 1.138 233 M CB -0.276 32.217 32.600 -0.179 0.000 1.995 233 M HN -0.097 nan 8.290 nan 0.000 0.459 234 P HA -0.265 nan 4.420 nan 0.000 0.224 234 P C 0.007 177.321 177.300 0.023 0.000 1.031 234 P CA 1.811 64.909 63.100 -0.005 0.000 1.031 234 P CB 0.019 31.705 31.700 -0.023 0.000 0.742 235 D N -2.606 117.825 120.400 0.052 0.000 2.889 235 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 235 D C 0.039 176.463 176.300 0.206 0.000 1.270 235 D CA -0.122 53.934 54.000 0.093 0.000 0.838 235 D CB -0.686 40.157 40.800 0.071 0.000 1.040 235 D HN 0.284 nan 8.370 nan 0.000 0.480 236 Y N 1.077 121.398 120.300 0.035 0.000 2.488 236 Y HA 0.425 4.974 4.550 -0.000 0.000 0.325 236 Y C -0.547 175.153 175.900 -0.332 0.000 1.204 236 Y CA -0.436 57.664 58.100 0.001 0.000 1.229 236 Y CB 1.132 39.515 38.460 -0.128 0.000 1.274 236 Y HN -0.319 nan 8.280 nan 0.000 0.493 237 K N 4.545 123.631 120.400 -2.190 0.000 2.561 237 K HA 0.197 4.517 4.320 -0.000 0.000 0.254 237 K C -2.506 173.119 176.600 -1.625 0.000 0.942 237 K CA -1.742 53.624 56.287 -1.534 0.000 0.818 237 K CB 1.998 33.780 32.500 -1.196 0.000 1.306 237 K HN 0.372 nan 8.250 nan 0.000 0.435 238 P HA -0.185 nan 4.420 nan 0.000 0.221 238 P C 0.911 177.984 177.300 -0.379 0.000 1.145 238 P CA 1.309 64.196 63.100 -0.355 0.000 0.795 238 P CB 0.282 31.894 31.700 -0.147 0.000 0.775 239 S N -0.764 114.669 115.700 -0.444 0.000 2.382 239 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 239 S C 0.880 175.404 174.600 -0.127 0.000 1.027 239 S CA 0.287 58.340 58.200 -0.244 0.000 0.991 239 S CB -1.448 61.651 63.200 -0.168 0.000 0.823 239 S HN -0.075 nan 8.310 nan 0.000 0.469 240 F N 3.495 123.320 119.950 -0.208 0.000 2.647 240 F HA 0.253 4.780 4.527 -0.000 0.000 0.363 240 F C -1.686 173.875 175.800 -0.397 0.000 1.130 240 F CA -2.690 55.153 58.000 -0.260 0.000 1.351 240 F CB -1.344 37.486 39.000 -0.283 0.000 1.026 240 F HN 0.025 nan 8.300 nan 0.000 0.607 241 P HA 0.053 nan 4.420 nan 0.000 0.273 241 P C -0.910 175.974 177.300 -0.694 0.000 1.258 241 P CA -0.008 62.620 63.100 -0.787 0.000 0.802 241 P CB 0.394 31.115 31.700 -1.631 0.000 1.040 242 K N -0.025 119.935 120.400 -0.733 0.000 2.827 242 K HA 0.237 4.557 4.320 -0.000 0.000 0.186 242 K C -1.076 175.320 176.600 -0.340 0.000 1.093 242 K CA -0.318 55.739 56.287 -0.382 0.000 0.993 242 K CB 0.597 32.969 32.500 -0.215 0.000 1.199 242 K HN 0.421 nan 8.250 nan 0.000 0.598 243 W N 1.808 123.134 121.300 0.043 0.000 2.356 243 W HA 0.257 4.917 4.660 -0.000 0.000 0.311 243 W C 0.509 177.062 176.519 0.058 0.000 1.328 243 W CA -0.942 56.435 57.345 0.052 0.000 1.251 243 W CB 0.605 30.110 29.460 0.074 0.000 1.280 243 W HN 0.440 nan 8.180 nan 0.000 0.524 244 A N 4.995 127.956 122.820 0.236 0.000 2.450 244 A HA 0.218 4.538 4.320 -0.000 0.000 0.255 244 A C 0.782 178.473 177.584 0.179 0.000 1.096 244 A CA -0.445 51.690 52.037 0.163 0.000 0.778 244 A CB 0.061 19.130 19.000 0.115 0.000 1.031 244 A HN 0.698 nan 8.150 nan 0.000 0.494 245 R N 1.173 121.767 120.500 0.157 0.000 2.457 245 R HA -0.139 4.201 4.340 -0.000 0.000 0.274 245 R C 0.314 176.680 176.300 0.110 0.000 0.935 245 R CA 0.902 57.087 56.100 0.141 0.000 1.115 245 R CB 0.153 30.530 30.300 0.129 0.000 0.860 245 R HN 0.828 nan 8.270 nan 0.000 0.426 246 Q N 3.494 123.340 119.800 0.077 0.000 3.135 246 Q HA 0.003 4.342 4.340 -0.000 0.000 0.344 246 Q C -0.914 175.087 176.000 0.003 0.000 1.321 246 Q CA -0.365 55.459 55.803 0.035 0.000 1.050 246 Q CB 0.084 28.825 28.738 0.005 0.000 1.498 246 Q HN 0.636 nan 8.270 nan 0.000 0.503 247 D N -0.006 120.428 120.400 0.056 0.000 3.595 247 D HA -0.267 4.373 4.640 -0.000 0.000 0.171 247 D C 0.020 176.369 176.300 0.082 0.000 1.006 247 D CA 0.708 54.773 54.000 0.108 0.000 0.660 247 D CB 0.338 41.204 40.800 0.110 0.000 1.108 247 D HN 0.452 nan 8.370 nan 0.000 0.529 248 F N 2.313 122.263 119.950 0.000 0.000 2.244 248 F HA -0.294 4.233 4.527 -0.000 0.000 0.301 248 F C 2.785 178.572 175.800 -0.021 0.000 1.050 248 F CA 1.453 59.443 58.000 -0.018 0.000 1.345 248 F CB -0.508 38.480 39.000 -0.020 0.000 1.070 248 F HN 0.516 nan 8.300 nan 0.000 0.519 249 S N -0.415 115.368 115.700 0.139 0.000 2.461 249 S HA -0.238 4.232 4.470 -0.000 0.000 0.246 249 S C 1.702 176.317 174.600 0.025 0.000 1.007 249 S CA 1.859 60.103 58.200 0.074 0.000 0.976 249 S CB -0.183 63.053 63.200 0.060 0.000 0.763 249 S HN 0.523 nan 8.310 nan 0.000 0.508 250 K N -0.965 119.429 120.400 -0.010 0.000 2.424 250 K HA 0.268 4.588 4.320 -0.000 0.000 0.198 250 K C 1.824 178.371 176.600 -0.088 0.000 1.190 250 K CA 0.476 56.738 56.287 -0.042 0.000 0.935 250 K CB -0.133 32.340 32.500 -0.045 0.000 1.087 250 K HN 0.089 nan 8.250 nan 0.000 0.524 251 V N 1.305 121.132 119.914 -0.147 0.000 2.220 251 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 251 V C 1.128 177.110 176.094 -0.187 0.000 1.049 251 V CA 1.425 63.572 62.300 -0.255 0.000 1.003 251 V CB -0.086 31.405 31.823 -0.553 0.000 0.634 251 V HN 0.069 nan 8.190 nan 0.000 0.444 252 V N -0.045 119.821 119.914 -0.080 0.000 2.637 252 V HA 0.220 4.340 4.120 -0.000 0.000 0.296 252 V C -1.935 174.164 176.094 0.008 0.000 1.118 252 V CA -0.534 61.734 62.300 -0.054 0.000 1.230 252 V CB 0.721 32.498 31.823 -0.077 0.000 1.360 252 V HN 0.377 nan 8.190 nan 0.000 0.620 253 P HA -0.091 nan 4.420 nan 0.000 0.216 253 P C -1.372 175.936 177.300 0.013 0.000 1.150 253 P CA 1.586 64.698 63.100 0.020 0.000 0.843 253 P CB -0.665 31.039 31.700 0.007 0.000 0.787 254 P HA -0.096 nan 4.420 nan 0.000 0.231 254 P C 0.489 177.798 177.300 0.015 0.000 1.154 254 P CA 0.899 63.997 63.100 -0.004 0.000 0.762 254 P CB -0.156 31.529 31.700 -0.024 0.000 0.790 255 L N -0.740 120.498 121.223 0.023 0.000 2.687 255 L HA 0.317 4.657 4.340 -0.000 0.000 0.252 255 L C 0.951 177.866 176.870 0.075 0.000 1.115 255 L CA -0.033 54.846 54.840 0.063 0.000 0.893 255 L CB 0.520 42.611 42.059 0.052 0.000 1.670 255 L HN -0.162 nan 8.230 nan 0.000 0.531 256 D N -2.380 118.083 120.400 0.105 0.000 3.368 256 D HA 0.205 4.845 4.640 -0.000 0.000 0.189 256 D C 0.656 176.992 176.300 0.060 0.000 1.279 256 D CA -0.198 53.850 54.000 0.080 0.000 1.206 256 D CB 0.117 40.968 40.800 0.085 0.000 1.136 256 D HN 0.270 nan 8.370 nan 0.000 0.490 257 E N -0.326 119.916 120.200 0.069 0.000 2.110 257 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 257 E C 1.351 178.000 176.600 0.081 0.000 0.950 257 E CA 0.832 57.259 56.400 0.045 0.000 0.840 257 E CB -0.205 29.520 29.700 0.041 0.000 0.809 257 E HN 0.340 nan 8.360 nan 0.000 0.465 258 D N -0.151 120.358 120.400 0.182 0.000 2.077 258 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 258 D C 1.876 178.235 176.300 0.099 0.000 0.989 258 D CA 1.620 55.813 54.000 0.323 0.000 0.831 258 D CB -0.685 40.388 40.800 0.454 0.000 0.979 258 D HN 0.348 nan 8.370 nan 0.000 0.449 259 G N 0.765 109.674 108.800 0.181 0.000 2.476 259 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 259 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 259 G C 1.680 176.462 174.900 -0.197 0.000 1.164 259 G CA 0.594 45.467 45.100 -0.378 0.000 0.768 259 G HN 0.218 nan 8.290 nan 0.000 0.560 260 R N 0.348 120.784 120.500 -0.107 0.000 2.328 260 R HA -0.010 4.330 4.340 -0.000 0.000 0.207 260 R C 2.597 178.591 176.300 -0.509 0.000 1.056 260 R CA 1.166 57.095 56.100 -0.285 0.000 1.016 260 R CB 0.054 30.225 30.300 -0.215 0.000 0.872 260 R HN 0.576 nan 8.270 nan 0.000 0.471 261 S N -0.994 114.548 115.700 -0.263 0.000 2.545 261 S HA 0.009 4.479 4.470 -0.000 0.000 0.232 261 S C 1.755 176.291 174.600 -0.107 0.000 1.070 261 S CA -0.363 57.738 58.200 -0.165 0.000 0.923 261 S CB -0.143 63.079 63.200 0.037 0.000 0.806 261 S HN 0.310 nan 8.310 nan 0.000 0.506 262 L N 1.163 122.219 121.223 -0.277 0.000 1.948 262 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 262 L C 2.495 179.247 176.870 -0.197 0.000 1.074 262 L CA 1.887 56.468 54.840 -0.430 0.000 0.753 262 L CB -0.633 40.815 42.059 -1.019 0.000 0.888 262 L HN 0.415 nan 8.230 nan 0.000 0.432 263 L N 0.188 121.327 121.223 -0.140 0.000 2.010 263 L HA -0.332 4.008 4.340 -0.000 0.000 0.219 263 L C 2.839 179.790 176.870 0.135 0.000 1.077 263 L CA 2.398 57.300 54.840 0.103 0.000 0.773 263 L CB -0.820 41.441 42.059 0.336 0.000 0.892 263 L HN 0.635 nan 8.230 nan 0.000 0.436 264 S N -1.019 114.743 115.700 0.103 0.000 2.378 264 S HA -0.362 4.108 4.470 -0.000 0.000 0.229 264 S C 1.899 176.551 174.600 0.086 0.000 1.052 264 S CA 2.214 60.499 58.200 0.140 0.000 1.084 264 S CB -0.453 62.602 63.200 -0.241 0.000 0.950 264 S HN 0.768 nan 8.310 nan 0.000 0.440 265 Q N -0.532 119.302 119.800 0.056 0.000 2.331 265 Q HA 0.214 4.554 4.340 -0.000 0.000 0.203 265 Q C 2.150 178.233 176.000 0.137 0.000 0.944 265 Q CA 0.841 56.719 55.803 0.125 0.000 0.892 265 Q CB -0.143 28.672 28.738 0.128 0.000 0.983 265 Q HN 0.583 nan 8.270 nan 0.000 0.482 266 M N 0.261 119.906 119.600 0.074 0.000 2.562 266 M HA 0.019 4.499 4.480 -0.000 0.000 0.257 266 M C -0.030 176.315 176.300 0.076 0.000 1.099 266 M CA 0.925 56.260 55.300 0.059 0.000 1.099 266 M CB 0.616 33.208 32.600 -0.012 0.000 1.427 266 M HN 0.117 nan 8.290 nan 0.000 0.489 267 L N -0.475 120.788 121.223 0.066 0.000 2.839 267 L HA 0.277 4.617 4.340 -0.000 0.000 0.259 267 L C -0.484 176.527 176.870 0.236 0.000 1.369 267 L CA -0.426 54.406 54.840 -0.013 0.000 0.845 267 L CB 0.026 41.870 42.059 -0.358 0.000 1.181 267 L HN 0.105 nan 8.230 nan 0.000 0.529 268 H N -1.342 117.834 119.070 0.176 0.000 2.467 268 H HA 0.199 4.755 4.556 -0.000 0.000 0.331 268 H C 0.404 175.713 175.328 -0.032 0.000 1.120 268 H CA -0.562 55.516 56.048 0.050 0.000 1.270 268 H CB 1.521 31.302 29.762 0.033 0.000 1.466 268 H HN 0.144 nan 8.280 nan 0.000 0.504 269 Y N 1.233 121.731 120.300 0.329 0.000 2.036 269 Y HA -0.234 4.316 4.550 -0.000 0.000 0.273 269 Y C 1.398 176.680 175.900 -1.031 0.000 1.135 269 Y CA 1.576 59.496 58.100 -0.299 0.000 1.106 269 Y CB -0.304 38.115 38.460 -0.069 0.000 0.976 269 Y HN 0.674 nan 8.280 nan 0.000 0.483 270 D N 0.993 120.968 120.400 -0.710 0.000 2.426 270 D HA -0.030 4.609 4.640 -0.000 0.000 0.261 270 D C -1.889 174.073 176.300 -0.563 0.000 1.245 270 D CA -1.075 52.399 54.000 -0.877 0.000 0.917 270 D CB 1.071 41.582 40.800 -0.483 0.000 1.123 270 D HN 0.093 nan 8.370 nan 0.000 0.508 271 P HA -0.141 nan 4.420 nan 0.000 0.216 271 P C 1.217 178.422 177.300 -0.158 0.000 1.150 271 P CA 0.761 63.736 63.100 -0.208 0.000 0.837 271 P CB 0.096 31.728 31.700 -0.113 0.000 0.786 272 N N -0.485 118.125 118.700 -0.150 0.000 2.520 272 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 272 N C 1.182 176.607 175.510 -0.141 0.000 1.068 272 N CA 0.949 53.939 53.050 -0.101 0.000 0.911 272 N CB 0.006 38.462 38.487 -0.051 0.000 0.961 272 N HN 0.091 nan 8.380 nan 0.000 0.446 273 K N 0.385 120.620 120.400 -0.274 0.000 2.391 273 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 273 K C 0.551 176.959 176.600 -0.320 0.000 1.087 273 K CA -0.332 55.744 56.287 -0.352 0.000 1.012 273 K CB 0.758 32.852 32.500 -0.677 0.000 0.925 273 K HN 0.123 nan 8.250 nan 0.000 0.547 274 R N 2.033 122.372 120.500 -0.268 0.000 2.623 274 R HA 0.075 4.415 4.340 -0.000 0.000 0.271 274 R C 0.242 176.548 176.300 0.009 0.000 1.043 274 R CA -0.040 56.029 56.100 -0.052 0.000 1.083 274 R CB 0.232 30.545 30.300 0.023 0.000 0.974 274 R HN 0.057 nan 8.270 nan 0.000 0.436 275 I N 2.668 123.280 120.570 0.069 0.000 2.892 275 I HA -0.050 4.119 4.170 -0.000 0.000 0.287 275 I C -0.208 175.952 176.117 0.071 0.000 1.205 275 I CA 0.461 61.805 61.300 0.074 0.000 1.409 275 I CB 0.878 38.937 38.000 0.098 0.000 1.367 275 I HN 0.696 nan 8.210 nan 0.000 0.597 276 S N 5.451 121.193 115.700 0.070 0.000 2.669 276 S HA 0.428 4.897 4.470 -0.000 0.000 0.270 276 S C 1.007 175.649 174.600 0.069 0.000 1.225 276 S CA -0.258 57.991 58.200 0.081 0.000 0.991 276 S CB 1.550 64.794 63.200 0.074 0.000 0.987 276 S HN 0.807 nan 8.310 nan 0.000 0.552 277 A N 1.075 123.937 122.820 0.070 0.000 1.898 277 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 277 A C 1.985 179.546 177.584 -0.038 0.000 1.181 277 A CA 1.227 53.248 52.037 -0.027 0.000 0.620 277 A CB -0.509 18.424 19.000 -0.111 0.000 0.819 277 A HN 0.770 nan 8.150 nan 0.000 0.442 278 K N -0.389 120.012 120.400 0.002 0.000 2.001 278 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 278 K C 2.213 178.833 176.600 0.033 0.000 1.048 278 K CA 1.003 57.290 56.287 0.000 0.000 0.932 278 K CB -0.345 32.169 32.500 0.024 0.000 0.715 278 K HN 0.393 nan 8.250 nan 0.000 0.437 279 A N 1.291 124.146 122.820 0.058 0.000 2.139 279 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 279 A C 2.131 179.795 177.584 0.133 0.000 1.159 279 A CA 1.953 54.042 52.037 0.085 0.000 0.662 279 A CB -0.566 18.482 19.000 0.080 0.000 0.796 279 A HN 0.393 nan 8.150 nan 0.000 0.463 280 A N -0.262 122.627 122.820 0.114 0.000 1.844 280 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 280 A C 1.792 179.512 177.584 0.228 0.000 1.221 280 A CA 0.985 53.133 52.037 0.186 0.000 0.607 280 A CB -0.677 18.371 19.000 0.080 0.000 0.878 280 A HN 0.433 nan 8.150 nan 0.000 0.451 281 L N 0.006 121.208 121.223 -0.035 0.000 2.671 281 L HA -0.234 4.106 4.340 -0.000 0.000 0.236 281 L C 2.464 179.453 176.870 0.197 0.000 1.178 281 L CA 0.742 55.481 54.840 -0.170 0.000 0.829 281 L CB -0.627 41.248 42.059 -0.307 0.000 0.956 281 L HN 0.500 nan 8.230 nan 0.000 0.455 282 A N -1.769 121.213 122.820 0.270 0.000 1.972 282 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 282 A C 0.791 178.623 177.584 0.413 0.000 1.467 282 A CA -0.075 52.130 52.037 0.279 0.000 0.631 282 A CB -0.482 18.621 19.000 0.172 0.000 1.143 282 A HN 0.347 nan 8.150 nan 0.000 0.502 283 H N 1.241 120.484 119.070 0.288 0.000 2.988 283 H HA -0.104 4.452 4.556 -0.000 0.000 0.264 283 H C -1.452 174.001 175.328 0.208 0.000 0.809 283 H CA 0.864 57.055 56.048 0.237 0.000 1.412 283 H CB 0.387 30.286 29.762 0.228 0.000 1.190 283 H HN 0.202 nan 8.280 nan 0.000 0.556 284 P HA -0.250 nan 4.420 nan 0.000 0.217 284 P C 1.705 179.120 177.300 0.192 0.000 1.148 284 P CA 1.636 64.810 63.100 0.124 0.000 0.834 284 P CB -0.318 31.387 31.700 0.007 0.000 0.783 285 F N 0.326 120.406 119.950 0.217 0.000 2.192 285 F HA -0.183 4.343 4.527 -0.000 0.000 0.301 285 F C 1.578 177.183 175.800 -0.326 0.000 1.079 285 F CA 1.542 59.439 58.000 -0.172 0.000 1.303 285 F CB -0.651 38.006 39.000 -0.570 0.000 1.024 285 F HN -0.256 nan 8.300 nan 0.000 0.494 286 F N -0.182 119.837 119.950 0.115 0.000 2.765 286 F HA 0.103 4.629 4.527 -0.000 0.000 0.302 286 F C 1.980 177.639 175.800 -0.235 0.000 1.111 286 F CA -0.007 57.930 58.000 -0.105 0.000 1.359 286 F CB -1.065 38.035 39.000 0.167 0.000 1.097 286 F HN -0.058 nan 8.300 nan 0.000 0.577 287 Q N 1.736 121.534 119.800 -0.003 0.000 1.880 287 Q HA -0.264 4.076 4.340 -0.000 0.000 0.243 287 Q C 0.469 176.404 176.000 -0.108 0.000 1.047 287 Q CA 2.369 58.150 55.803 -0.037 0.000 0.893 287 Q CB -0.670 28.039 28.738 -0.048 0.000 0.999 287 Q HN 0.403 nan 8.270 nan 0.000 0.419 288 D N 0.096 120.413 120.400 -0.137 0.000 2.713 288 D HA 0.132 4.772 4.640 -0.000 0.000 0.229 288 D C -0.655 175.531 176.300 -0.189 0.000 1.136 288 D CA -0.120 53.795 54.000 -0.141 0.000 1.010 288 D CB -0.201 40.530 40.800 -0.115 0.000 1.084 288 D HN 0.085 nan 8.370 nan 0.000 0.495 289 V N 1.890 121.650 119.914 -0.258 0.000 2.353 289 V HA 0.309 4.429 4.120 -0.000 0.000 0.264 289 V C 0.411 176.364 176.094 -0.235 0.000 1.049 289 V CA -0.093 62.012 62.300 -0.325 0.000 0.896 289 V CB 0.336 31.724 31.823 -0.725 0.000 1.025 289 V HN 0.615 nan 8.190 nan 0.000 0.475 290 T N 3.192 117.657 114.554 -0.148 0.000 2.902 290 T HA 0.415 4.764 4.350 -0.000 0.000 0.287 290 T C 0.266 174.921 174.700 -0.074 0.000 1.048 290 T CA -0.617 61.425 62.100 -0.097 0.000 0.941 290 T CB 1.030 69.852 68.868 -0.077 0.000 1.432 290 T HN 0.558 nan 8.240 nan 0.000 0.586 291 K N 1.200 121.565 120.400 -0.058 0.000 3.205 291 K HA 0.343 4.663 4.320 -0.000 0.000 0.202 291 K C -2.633 173.918 176.600 -0.082 0.000 1.160 291 K CA -2.036 54.218 56.287 -0.055 0.000 0.995 291 K CB -0.146 32.339 32.500 -0.026 0.000 1.041 291 K HN 0.332 nan 8.250 nan 0.000 0.507 292 P HA -0.178 nan 4.420 nan 0.000 0.263 292 P C -0.803 176.428 177.300 -0.116 0.000 1.162 292 P CA 0.173 63.215 63.100 -0.097 0.000 0.758 292 P CB 0.623 32.261 31.700 -0.103 0.000 0.773 293 V N 6.413 126.294 119.914 -0.055 0.000 2.439 293 V HA 0.313 4.432 4.120 -0.000 0.000 0.282 293 V C -1.424 174.679 176.094 0.016 0.000 1.039 293 V CA -1.418 60.867 62.300 -0.026 0.000 0.913 293 V CB 1.069 32.896 31.823 0.005 0.000 0.983 293 V HN 0.624 nan 8.190 nan 0.000 0.460 294 P HA 0.277 nan 4.420 nan 0.000 0.276 294 P C -1.321 176.150 177.300 0.284 0.000 1.252 294 P CA -0.319 62.886 63.100 0.174 0.000 0.802 294 P CB 0.979 32.751 31.700 0.120 0.000 1.035 295 H N 0.272 119.495 119.070 0.253 0.000 2.489 295 H HA 0.634 5.190 4.556 -0.000 0.000 0.343 295 H C -1.037 174.453 175.328 0.269 0.000 1.086 295 H CA -0.382 55.786 56.048 0.200 0.000 1.198 295 H CB 0.306 30.142 29.762 0.123 0.000 1.490 295 H HN 0.106 nan 8.280 nan 0.000 0.504 296 L N 0.000 121.116 121.223 -0.179 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 296 L CB 0.000 42.204 42.059 0.242 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502