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 3a2x_1_J DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRCLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.227 177.300 -0.122 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 2 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 3 G N -0.861 107.851 108.800 -0.147 0.000 2.682 3 G HA2 0.586 4.543 3.960 -0.005 0.000 0.290 3 G HA3 0.586 4.543 3.960 -0.005 0.000 0.290 3 G C -1.630 173.207 174.900 -0.106 0.000 1.425 3 G CA -0.419 44.597 45.100 -0.140 0.000 0.807 3 G HN 0.497 nan 8.290 nan 0.000 0.482 4 S N -0.764 114.896 115.700 -0.067 0.000 2.472 4 S HA 0.762 5.229 4.470 -0.005 0.000 0.303 4 S C -0.200 174.403 174.600 0.005 0.000 1.099 4 S CA -0.751 57.429 58.200 -0.032 0.000 1.077 4 S CB 0.446 63.633 63.200 -0.022 0.000 1.031 4 S HN 0.941 nan 8.310 nan 0.000 0.487 5 I N 1.735 122.327 120.570 0.036 0.000 2.892 5 I HA 0.765 4.932 4.170 -0.005 0.000 0.306 5 I C -2.726 173.466 176.117 0.125 0.000 1.078 5 I CA -2.799 58.579 61.300 0.130 0.000 1.032 5 I CB 1.751 39.853 38.000 0.170 0.000 1.229 5 I HN 0.376 nan 8.210 nan 0.000 0.435 6 P HA 0.497 nan 4.420 nan 0.000 0.277 6 P C -1.157 176.246 177.300 0.172 0.000 1.271 6 P CA -0.433 62.742 63.100 0.125 0.000 0.795 6 P CB 0.759 32.511 31.700 0.086 0.000 1.101 7 L N -0.312 120.982 121.223 0.118 0.000 2.354 7 L HA 0.489 4.826 4.340 -0.005 0.000 0.264 7 L C 0.372 177.295 176.870 0.088 0.000 1.008 7 L CA -1.303 53.596 54.840 0.098 0.000 0.819 7 L CB 1.477 43.570 42.059 0.057 0.000 1.339 7 L HN 0.242 nan 8.230 nan 0.000 0.420 8 I N 1.735 122.345 120.570 0.067 0.000 2.752 8 I HA 0.030 4.197 4.170 -0.005 0.000 0.289 8 I C 1.327 177.463 176.117 0.031 0.000 1.197 8 I CA 1.434 62.762 61.300 0.046 0.000 1.432 8 I CB 0.336 38.352 38.000 0.027 0.000 1.359 8 I HN 0.985 nan 8.210 nan 0.000 0.571 9 G N 4.058 112.870 108.800 0.020 0.000 2.195 9 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.246 9 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.246 9 G C 0.158 175.066 174.900 0.014 0.000 0.984 9 G CA -0.288 44.817 45.100 0.008 0.000 0.633 9 G HN 0.634 nan 8.290 nan 0.000 0.525 10 E N 0.282 120.500 120.200 0.029 0.000 2.313 10 E HA 0.477 4.824 4.350 -0.005 0.000 0.272 10 E C 0.692 177.316 176.600 0.041 0.000 1.038 10 E CA -0.825 55.593 56.400 0.030 0.000 0.863 10 E CB 0.761 30.480 29.700 0.032 0.000 1.060 10 E HN 0.367 nan 8.360 nan 0.000 0.402 11 R N 2.647 123.170 120.500 0.037 0.000 2.491 11 R HA 0.041 4.378 4.340 -0.005 0.000 0.283 11 R C -0.589 175.770 176.300 0.098 0.000 1.072 11 R CA -0.323 55.818 56.100 0.068 0.000 1.048 11 R CB 0.305 30.640 30.300 0.058 0.000 0.983 11 R HN 0.441 nan 8.270 nan 0.000 0.450 12 F N 6.664 126.620 119.950 0.009 0.000 2.607 12 F HA 0.142 4.666 4.527 -0.005 0.000 0.374 12 F C -1.772 174.042 175.800 0.023 0.000 1.104 12 F CA -1.405 56.605 58.000 0.018 0.000 1.296 12 F CB 0.462 39.503 39.000 0.068 0.000 1.085 12 F HN 0.540 nan 8.300 nan 0.000 0.584 13 P HA -0.043 nan 4.420 nan 0.000 0.264 13 P C -0.986 176.257 177.300 -0.095 0.000 1.193 13 P CA 0.104 63.017 63.100 -0.311 0.000 0.763 13 P CB 0.439 31.876 31.700 -0.438 0.000 0.810 14 E N 3.991 124.194 120.200 0.005 0.000 2.290 14 E HA 0.316 4.663 4.350 -0.005 0.000 0.277 14 E C -0.369 176.256 176.600 0.041 0.000 1.035 14 E CA -0.090 56.352 56.400 0.071 0.000 0.873 14 E CB 0.172 29.901 29.700 0.048 0.000 1.029 14 E HN 0.399 nan 8.360 nan 0.000 0.419 15 M N 1.659 121.304 119.600 0.075 0.000 2.490 15 M HA 0.425 4.902 4.480 -0.005 0.000 0.286 15 M C -1.298 175.026 176.300 0.041 0.000 1.185 15 M CA -0.921 54.404 55.300 0.042 0.000 0.912 15 M CB 1.910 34.531 32.600 0.035 0.000 1.744 15 M HN 0.183 nan 8.290 nan 0.000 0.494 16 E N 1.922 122.131 120.200 0.014 0.000 2.216 16 E HA 0.687 5.034 4.350 -0.005 0.000 0.279 16 E C -1.332 175.263 176.600 -0.008 0.000 0.997 16 E CA -0.867 55.531 56.400 -0.002 0.000 0.817 16 E CB 2.063 31.759 29.700 -0.007 0.000 1.096 16 E HN 0.636 nan 8.360 nan 0.000 0.393 17 V N 0.622 120.521 119.914 -0.025 0.000 2.841 17 V HA 0.534 4.651 4.120 -0.005 0.000 0.310 17 V C -0.327 175.740 176.094 -0.045 0.000 1.090 17 V CA -0.837 61.447 62.300 -0.026 0.000 0.930 17 V CB 1.847 33.659 31.823 -0.017 0.000 1.014 17 V HN 0.552 nan 8.190 nan 0.000 0.425 18 T N 3.953 118.485 114.554 -0.036 0.000 2.780 18 T HA 0.631 4.978 4.350 -0.005 0.000 0.294 18 T C 0.349 175.030 174.700 -0.032 0.000 0.949 18 T CA 0.406 62.480 62.100 -0.044 0.000 1.074 18 T CB 0.823 69.660 68.868 -0.053 0.000 0.910 18 T HN 1.278 nan 8.240 nan 0.000 0.501 19 T N -0.879 113.655 114.554 -0.033 0.000 2.910 19 T HA 0.400 4.747 4.350 -0.005 0.000 0.287 19 T C 0.579 175.296 174.700 0.028 0.000 1.050 19 T CA -0.892 61.209 62.100 0.001 0.000 1.011 19 T CB 1.442 70.277 68.868 -0.054 0.000 1.195 19 T HN 0.412 nan 8.240 nan 0.000 0.540 20 D N -1.292 119.162 120.400 0.089 0.000 2.378 20 D HA -0.038 4.599 4.640 -0.005 0.000 0.227 20 D C 0.917 177.358 176.300 0.235 0.000 1.012 20 D CA 0.625 54.699 54.000 0.123 0.000 0.905 20 D CB -0.639 40.264 40.800 0.171 0.000 0.895 20 D HN 0.831 nan 8.370 nan 0.000 0.532 21 H N -0.913 118.143 119.070 -0.022 0.000 2.755 21 H HA 0.451 5.004 4.556 -0.005 0.000 0.273 21 H C 0.741 176.041 175.328 -0.047 0.000 1.055 21 H CA -0.193 55.838 56.048 -0.028 0.000 1.191 21 H CB 0.973 30.721 29.762 -0.024 0.000 1.536 21 H HN 0.282 nan 8.280 nan 0.000 0.529 22 G N 0.595 109.426 108.800 0.052 0.000 2.381 22 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.672 22 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.672 22 G C -1.186 173.687 174.900 -0.045 0.000 1.324 22 G CA -0.879 44.218 45.100 -0.005 0.000 0.975 22 G HN 0.037 nan 8.290 nan 0.000 0.593 23 V N 1.006 120.890 119.914 -0.050 0.000 2.488 23 V HA 0.578 4.695 4.120 -0.005 0.000 0.277 23 V C 0.980 177.014 176.094 -0.100 0.000 1.046 23 V CA 0.629 62.891 62.300 -0.064 0.000 0.986 23 V CB 0.461 32.261 31.823 -0.039 0.000 0.989 23 V HN 1.051 nan 8.190 nan 0.000 0.475 24 I N 1.768 122.251 120.570 -0.144 0.000 2.934 24 I HA 0.671 4.838 4.170 -0.005 0.000 0.306 24 I C -0.619 175.427 176.117 -0.118 0.000 1.110 24 I CA -1.088 60.092 61.300 -0.201 0.000 1.019 24 I CB 2.089 39.761 38.000 -0.547 0.000 1.227 24 I HN 0.410 nan 8.210 nan 0.000 0.434 25 K N 4.171 124.532 120.400 -0.064 0.000 2.183 25 K HA 0.641 4.958 4.320 -0.005 0.000 0.274 25 K C -1.508 175.082 176.600 -0.017 0.000 1.009 25 K CA -0.603 55.674 56.287 -0.018 0.000 0.888 25 K CB 1.218 33.724 32.500 0.010 0.000 1.078 25 K HN 0.690 nan 8.250 nan 0.000 0.459 26 L N 6.061 127.304 121.223 0.034 0.000 2.334 26 L HA 0.418 4.755 4.340 -0.005 0.000 0.273 26 L C -1.583 175.428 176.870 0.235 0.000 1.013 26 L CA -2.058 52.821 54.840 0.065 0.000 0.816 26 L CB 2.073 44.194 42.059 0.104 0.000 1.278 26 L HN 0.613 nan 8.230 nan 0.000 0.431 27 P HA 0.017 nan 4.420 nan 0.000 0.249 27 P C 0.286 177.680 177.300 0.156 0.000 1.229 27 P CA 0.287 63.532 63.100 0.240 0.000 0.788 27 P CB 0.357 32.308 31.700 0.419 0.000 1.072 28 D N -0.086 120.374 120.400 0.099 0.000 2.149 28 D HA -0.237 4.400 4.640 -0.005 0.000 0.194 28 D C 1.862 178.154 176.300 -0.014 0.000 1.001 28 D CA 1.446 55.475 54.000 0.048 0.000 0.849 28 D CB -1.144 39.677 40.800 0.034 0.000 0.939 28 D HN 0.339 nan 8.370 nan 0.000 0.449 29 H N -1.521 117.435 119.070 -0.190 0.000 2.422 29 H HA -0.143 4.410 4.556 -0.005 0.000 0.298 29 H C 1.306 176.356 175.328 -0.462 0.000 1.098 29 H CA 1.619 57.441 56.048 -0.376 0.000 1.315 29 H CB -0.016 29.379 29.762 -0.611 0.000 1.382 29 H HN 0.315 nan 8.280 nan 0.000 0.523 30 Y N -2.002 118.271 120.300 -0.046 0.000 2.353 30 Y HA -0.000 4.547 4.550 -0.005 0.000 0.294 30 Y C 2.597 178.525 175.900 0.047 0.000 1.135 30 Y CA 0.581 58.682 58.100 0.001 0.000 1.176 30 Y CB -0.235 38.274 38.460 0.080 0.000 1.124 30 Y HN -0.026 nan 8.280 nan 0.000 0.537 31 V N 0.500 120.539 119.914 0.207 0.000 2.233 31 V HA -0.387 3.730 4.120 -0.005 0.000 0.252 31 V C 2.298 178.427 176.094 0.058 0.000 1.063 31 V CA 2.553 64.924 62.300 0.119 0.000 1.032 31 V CB -1.241 30.641 31.823 0.098 0.000 0.645 31 V HN 0.592 nan 8.190 nan 0.000 0.446 32 S N -0.989 114.716 115.700 0.007 0.000 2.537 32 S HA -0.212 4.255 4.470 -0.005 0.000 0.240 32 S C 1.666 176.242 174.600 -0.041 0.000 0.981 32 S CA 1.285 59.469 58.200 -0.026 0.000 0.948 32 S CB -0.380 62.788 63.200 -0.054 0.000 0.759 32 S HN 0.726 nan 8.310 nan 0.000 0.531 33 Q N 0.386 120.166 119.800 -0.034 0.000 2.360 33 Q HA 0.291 4.628 4.340 -0.005 0.000 0.202 33 Q C 1.202 177.242 176.000 0.067 0.000 0.915 33 Q CA 0.211 56.011 55.803 -0.004 0.000 0.943 33 Q CB -0.014 28.717 28.738 -0.011 0.000 1.064 33 Q HN 0.769 nan 8.270 nan 0.000 0.511 34 G N 1.633 110.484 108.800 0.085 0.000 2.203 34 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.263 34 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.263 34 G C -0.140 174.876 174.900 0.193 0.000 1.012 34 G CA 0.311 45.483 45.100 0.120 0.000 0.749 34 G HN 0.043 nan 8.290 nan 0.000 0.512 35 K N -0.774 119.766 120.400 0.234 0.000 2.159 35 K HA 0.400 4.717 4.320 -0.005 0.000 0.266 35 K C 0.107 176.930 176.600 0.372 0.000 0.975 35 K CA -0.846 55.634 56.287 0.322 0.000 0.865 35 K CB 1.050 33.755 32.500 0.343 0.000 1.087 35 K HN 0.164 nan 8.250 nan 0.000 0.446 36 W N 3.063 124.421 121.300 0.096 0.000 2.126 36 W HA 0.200 4.857 4.660 -0.005 0.000 0.346 36 W C 0.542 177.069 176.519 0.014 0.000 1.279 36 W CA 0.083 57.438 57.345 0.017 0.000 1.259 36 W CB 0.112 29.561 29.460 -0.019 0.000 1.133 36 W HN 0.467 nan 8.180 nan 0.000 0.592 37 F N -1.044 118.869 119.950 -0.062 0.000 2.626 37 F HA 0.773 5.297 4.527 -0.005 0.000 0.311 37 F C -1.428 174.248 175.800 -0.206 0.000 1.088 37 F CA -1.748 56.060 58.000 -0.320 0.000 0.949 37 F CB 0.754 39.194 39.000 -0.933 0.000 1.322 37 F HN -0.084 nan 8.300 nan 0.000 0.461 38 V N 3.389 123.244 119.914 -0.098 0.000 2.350 38 V HA 0.376 4.493 4.120 -0.005 0.000 0.285 38 V C -0.609 175.470 176.094 -0.026 0.000 1.014 38 V CA -0.623 61.611 62.300 -0.109 0.000 0.831 38 V CB 1.426 33.131 31.823 -0.196 0.000 1.000 38 V HN 0.849 nan 8.190 nan 0.000 0.433 39 L N 7.379 128.659 121.223 0.096 0.000 2.275 39 L HA 0.741 5.078 4.340 -0.005 0.000 0.288 39 L C -0.694 176.284 176.870 0.180 0.000 1.046 39 L CA -0.251 54.661 54.840 0.121 0.000 0.805 39 L CB 0.712 42.882 42.059 0.186 0.000 1.193 39 L HN 0.682 nan 8.230 nan 0.000 0.426 40 F N 2.658 122.529 119.950 -0.132 0.000 2.620 40 F HA 0.871 5.395 4.527 -0.004 0.000 0.320 40 F C -0.622 175.195 175.800 0.028 0.000 1.069 40 F CA -0.662 57.285 58.000 -0.088 0.000 0.953 40 F CB 1.548 40.364 39.000 -0.307 0.000 1.322 40 F HN 0.440 nan 8.300 nan 0.000 0.479 41 S N 0.309 116.102 115.700 0.154 0.000 2.599 41 S HA 0.765 5.232 4.470 -0.005 0.000 0.294 41 S C -1.481 173.301 174.600 0.304 0.000 1.094 41 S CA -0.565 57.705 58.200 0.117 0.000 0.931 41 S CB 1.862 65.141 63.200 0.132 0.000 1.093 41 S HN 1.238 nan 8.310 nan 0.000 0.488 42 H N -1.244 117.922 119.070 0.161 0.000 3.016 42 H HA 0.517 5.070 4.556 -0.005 0.000 0.362 42 H C -2.974 172.422 175.328 0.113 0.000 1.233 42 H CA -1.853 54.318 56.048 0.205 0.000 1.124 42 H CB 0.695 30.669 29.762 0.353 0.000 1.850 42 H HN 0.390 nan 8.280 nan 0.000 0.549 43 P HA 0.028 nan 4.420 nan 0.000 0.215 43 P C 0.129 177.332 177.300 -0.162 0.000 1.157 43 P CA 1.879 64.959 63.100 -0.033 0.000 0.863 43 P CB 0.340 32.010 31.700 -0.050 0.000 0.787 44 A N -1.214 121.492 122.820 -0.189 0.000 2.594 44 A HA 0.424 4.741 4.320 -0.005 0.000 0.296 44 A C -1.337 176.024 177.584 -0.372 0.000 1.061 44 A CA -0.661 51.227 52.037 -0.248 0.000 0.689 44 A CB 0.486 19.284 19.000 -0.338 0.000 1.280 44 A HN -0.155 nan 8.150 nan 0.000 0.406 45 D N 0.181 120.272 120.400 -0.515 0.000 2.378 45 D HA 0.421 5.058 4.640 -0.005 0.000 0.238 45 D C 0.309 175.985 176.300 -1.040 0.000 1.180 45 D CA 0.825 54.051 54.000 -1.289 0.000 0.895 45 D CB -0.217 40.149 40.800 -0.723 0.000 1.192 45 D HN 0.570 nan 8.370 nan 0.000 0.438 46 F N -1.740 117.241 119.950 -1.615 0.000 3.074 46 F HA -0.249 4.275 4.527 -0.005 0.000 0.287 46 F C 0.541 176.054 175.800 -0.478 0.000 0.932 46 F CA 0.589 58.126 58.000 -0.772 0.000 0.995 46 F CB -2.096 36.609 39.000 -0.491 0.000 0.966 46 F HN 0.242 nan 8.300 nan 0.000 0.721 47 T N -2.759 111.598 114.554 -0.328 0.000 2.887 47 T HA 0.571 4.918 4.350 -0.005 0.000 0.288 47 T C -1.436 173.272 174.700 0.013 0.000 1.021 47 T CA -1.671 60.355 62.100 -0.124 0.000 1.000 47 T CB 3.045 71.840 68.868 -0.122 0.000 1.034 47 T HN -0.174 nan 8.240 nan 0.000 0.467 48 P HA -0.013 nan 4.420 nan 0.000 0.215 48 P C 1.690 179.076 177.300 0.142 0.000 1.157 48 P CA 0.488 63.646 63.100 0.096 0.000 0.856 48 P CB -0.083 31.658 31.700 0.069 0.000 0.786 49 V N 0.886 120.875 119.914 0.125 0.000 2.343 49 V HA -0.203 3.914 4.120 -0.005 0.000 0.247 49 V C 2.711 178.937 176.094 0.220 0.000 1.051 49 V CA 2.430 64.818 62.300 0.147 0.000 1.036 49 V CB -1.576 30.323 31.823 0.127 0.000 0.654 49 V HN 0.154 nan 8.190 nan 0.000 0.451 50 S N -0.389 115.464 115.700 0.256 0.000 2.383 50 S HA -0.220 4.247 4.470 -0.005 0.000 0.229 50 S C 2.052 176.969 174.600 0.527 0.000 1.030 50 S CA 1.963 60.406 58.200 0.404 0.000 1.002 50 S CB -0.453 62.937 63.200 0.317 0.000 0.829 50 S HN 0.678 nan 8.310 nan 0.000 0.467 51 T N 2.165 116.993 114.554 0.457 0.000 2.777 51 T HA -0.112 4.235 4.350 -0.005 0.000 0.266 51 T C 2.440 177.308 174.700 0.280 0.000 1.040 51 T CA 1.777 64.110 62.100 0.388 0.000 1.141 51 T CB -0.788 68.292 68.868 0.354 0.000 0.868 51 T HN 0.785 nan 8.240 nan 0.000 0.444 52 T N 1.097 115.798 114.554 0.245 0.000 2.759 52 T HA -0.121 4.226 4.350 -0.005 0.000 0.269 52 T C 1.736 176.543 174.700 0.179 0.000 1.042 52 T CA 1.353 63.562 62.100 0.182 0.000 1.140 52 T CB -0.392 68.558 68.868 0.136 0.000 0.864 52 T HN 0.490 nan 8.240 nan 0.000 0.455 53 E N 0.261 120.608 120.200 0.244 0.000 2.072 53 E HA 0.034 4.381 4.350 -0.005 0.000 0.190 53 E C 1.899 178.706 176.600 0.346 0.000 0.982 53 E CA 0.880 57.414 56.400 0.223 0.000 0.803 53 E CB -0.299 29.569 29.700 0.281 0.000 0.755 53 E HN 0.476 nan 8.360 nan 0.000 0.453 54 F N 0.829 120.942 119.950 0.272 0.000 2.126 54 F HA -0.222 4.303 4.527 -0.004 0.000 0.299 54 F C 2.335 178.251 175.800 0.194 0.000 1.096 54 F CA 0.854 59.014 58.000 0.268 0.000 1.255 54 F CB -0.684 38.256 39.000 -0.101 0.000 0.997 54 F HN -0.123 nan 8.300 nan 0.000 0.479 55 V N -1.248 118.822 119.914 0.260 0.000 2.343 55 V HA -0.304 3.813 4.120 -0.005 0.000 0.247 55 V C 2.532 178.704 176.094 0.128 0.000 1.051 55 V CA 2.063 64.454 62.300 0.151 0.000 1.036 55 V CB -0.893 30.998 31.823 0.114 0.000 0.654 55 V HN 0.423 nan 8.190 nan 0.000 0.451 56 S N -0.754 114.997 115.700 0.086 0.000 2.355 56 S HA -0.159 4.308 4.470 -0.005 0.000 0.222 56 S C 1.892 176.470 174.600 -0.037 0.000 1.031 56 S CA 1.601 59.780 58.200 -0.036 0.000 0.993 56 S CB -0.407 62.693 63.200 -0.168 0.000 0.859 56 S HN 0.510 nan 8.310 nan 0.000 0.453 57 F N 1.845 121.781 119.950 -0.024 0.000 2.102 57 F HA 0.003 4.527 4.527 -0.005 0.000 0.298 57 F C 2.676 178.602 175.800 0.210 0.000 1.105 57 F CA 1.011 58.999 58.000 -0.020 0.000 1.239 57 F CB -0.673 38.108 39.000 -0.364 0.000 0.991 57 F HN 0.293 nan 8.300 nan 0.000 0.474 58 A N 0.281 123.380 122.820 0.466 0.000 1.908 58 A HA -0.231 4.086 4.320 -0.005 0.000 0.218 58 A C 2.195 179.940 177.584 0.268 0.000 1.181 58 A CA 1.822 54.063 52.037 0.341 0.000 0.627 58 A CB -0.712 18.378 19.000 0.150 0.000 0.818 58 A HN 0.338 nan 8.150 nan 0.000 0.445 59 R N -1.178 119.435 120.500 0.187 0.000 2.148 59 R HA 0.007 4.344 4.340 -0.005 0.000 0.227 59 R C 1.825 178.210 176.300 0.141 0.000 1.103 59 R CA 1.188 57.370 56.100 0.135 0.000 0.983 59 R CB -0.133 30.212 30.300 0.075 0.000 0.874 59 R HN 0.413 nan 8.270 nan 0.000 0.451 60 R N -0.850 119.752 120.500 0.169 0.000 2.334 60 R HA 0.012 4.349 4.340 -0.005 0.000 0.220 60 R C 1.050 177.520 176.300 0.282 0.000 0.917 60 R CA -0.068 56.102 56.100 0.117 0.000 1.073 60 R CB 0.069 30.371 30.300 0.004 0.000 1.056 60 R HN 0.171 nan 8.270 nan 0.000 0.506 61 Y N 1.832 122.278 120.300 0.243 0.000 2.165 61 Y HA -0.267 4.280 4.550 -0.005 0.000 0.286 61 Y C 2.083 178.118 175.900 0.225 0.000 1.155 61 Y CA 1.700 59.984 58.100 0.306 0.000 1.164 61 Y CB 0.056 38.680 38.460 0.272 0.000 0.978 61 Y HN 0.091 nan 8.280 nan 0.000 0.513 62 E N -0.528 119.734 120.200 0.104 0.000 2.150 62 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 62 E C 1.559 178.124 176.600 -0.058 0.000 0.985 62 E CA 1.239 57.625 56.400 -0.023 0.000 0.814 62 E CB -0.053 29.671 29.700 0.040 0.000 0.752 62 E HN 0.482 nan 8.360 nan 0.000 0.466 63 D N -0.309 120.056 120.400 -0.059 0.000 2.144 63 D HA -0.146 4.491 4.640 -0.005 0.000 0.199 63 D C 1.595 177.744 176.300 -0.252 0.000 0.984 63 D CA 0.893 54.800 54.000 -0.155 0.000 0.834 63 D CB -0.298 40.358 40.800 -0.240 0.000 0.955 63 D HN 0.215 nan 8.370 nan 0.000 0.465 64 F N 1.020 120.886 119.950 -0.140 0.000 2.146 64 F HA -0.079 4.445 4.527 -0.004 0.000 0.298 64 F C 2.634 178.327 175.800 -0.179 0.000 1.096 64 F CA 0.807 58.713 58.000 -0.156 0.000 1.275 64 F CB -0.211 38.719 39.000 -0.117 0.000 1.008 64 F HN -0.089 nan 8.300 nan 0.000 0.480 65 Q N 0.022 119.763 119.800 -0.097 0.000 2.096 65 Q HA -0.208 4.129 4.340 -0.005 0.000 0.204 65 Q C 2.267 178.231 176.000 -0.060 0.000 0.982 65 Q CA 1.365 57.089 55.803 -0.132 0.000 0.850 65 Q CB -0.298 28.305 28.738 -0.225 0.000 0.901 65 Q HN 0.393 nan 8.270 nan 0.000 0.422 66 R N 0.350 120.814 120.500 -0.060 0.000 2.117 66 R HA -0.143 4.194 4.340 -0.005 0.000 0.243 66 R C 2.005 178.279 176.300 -0.042 0.000 1.143 66 R CA 1.128 57.204 56.100 -0.040 0.000 0.968 66 R CB -0.275 30.005 30.300 -0.034 0.000 0.863 66 R HN 0.272 nan 8.270 nan 0.000 0.444 67 L N -0.494 120.693 121.223 -0.059 0.000 2.599 67 L HA 0.157 4.494 4.340 -0.005 0.000 0.230 67 L C 1.015 177.832 176.870 -0.088 0.000 1.141 67 L CA 0.313 55.096 54.840 -0.095 0.000 0.877 67 L CB 0.011 41.986 42.059 -0.140 0.000 1.009 67 L HN 0.403 nan 8.230 nan 0.000 0.447 68 G N 1.000 109.788 108.800 -0.019 0.000 2.246 68 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.273 68 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.273 68 G C -0.131 174.829 174.900 0.099 0.000 1.055 68 G CA 0.102 45.227 45.100 0.041 0.000 0.851 68 G HN 0.137 nan 8.290 nan 0.000 0.500 69 V N 0.639 120.611 119.914 0.096 0.000 2.417 69 V HA 0.450 4.567 4.120 -0.005 0.000 0.291 69 V C -0.023 176.133 176.094 0.105 0.000 1.024 69 V CA -1.073 61.323 62.300 0.160 0.000 0.861 69 V CB 1.815 33.768 31.823 0.217 0.000 0.985 69 V HN 0.304 nan 8.190 nan 0.000 0.436 70 D N 3.596 124.039 120.400 0.072 0.000 2.253 70 D HA 0.573 5.210 4.640 -0.005 0.000 0.249 70 D C -0.472 175.730 176.300 -0.164 0.000 1.049 70 D CA -0.151 53.863 54.000 0.023 0.000 0.929 70 D CB 2.252 43.099 40.800 0.079 0.000 1.176 70 D HN 0.295 nan 8.370 nan 0.000 0.437 71 L N 1.757 122.884 121.223 -0.160 0.000 2.325 71 L HA 0.590 4.927 4.340 -0.005 0.000 0.278 71 L C -0.073 176.609 176.870 -0.313 0.000 1.023 71 L CA -0.742 53.829 54.840 -0.450 0.000 0.811 71 L CB 1.991 43.482 42.059 -0.946 0.000 1.249 71 L HN 0.190 nan 8.230 nan 0.000 0.431 72 I N 1.171 121.549 120.570 -0.320 0.000 2.548 72 I HA 0.546 4.713 4.170 -0.005 0.000 0.287 72 I C 0.161 176.029 176.117 -0.416 0.000 1.103 72 I CA -0.171 60.993 61.300 -0.226 0.000 1.049 72 I CB 1.662 39.568 38.000 -0.157 0.000 1.232 72 I HN 0.654 nan 8.210 nan 0.000 0.429 73 G N 6.071 114.591 108.800 -0.466 0.000 2.557 73 G HA2 0.619 4.576 3.960 -0.005 0.000 0.292 73 G HA3 0.619 4.576 3.960 -0.005 0.000 0.292 73 G C -1.450 173.272 174.900 -0.296 0.000 1.237 73 G CA -0.419 44.211 45.100 -0.783 0.000 0.978 73 G HN 0.568 nan 8.290 nan 0.000 0.498 74 L N -0.081 121.044 121.223 -0.164 0.000 2.611 74 L HA 0.617 4.954 4.340 -0.005 0.000 0.260 74 L C -0.288 176.507 176.870 -0.125 0.000 0.924 74 L CA -0.291 54.508 54.840 -0.067 0.000 0.901 74 L CB 1.631 43.663 42.059 -0.046 0.000 1.369 74 L HN 1.036 nan 8.230 nan 0.000 0.415 75 S N 2.070 117.700 115.700 -0.116 0.000 2.671 75 S HA 0.571 5.038 4.470 -0.005 0.000 0.277 75 S C 0.625 175.213 174.600 -0.019 0.000 1.165 75 S CA -0.151 57.911 58.200 -0.231 0.000 0.822 75 S CB 1.183 63.992 63.200 -0.651 0.000 1.150 75 S HN 1.579 nan 8.310 nan 0.000 0.479 76 V N -1.759 118.143 119.914 -0.019 0.000 3.444 76 V HA 0.185 4.302 4.120 -0.005 0.000 0.271 76 V C 0.336 176.424 176.094 -0.010 0.000 1.188 76 V CA 0.688 62.985 62.300 -0.005 0.000 1.168 76 V CB -1.243 30.565 31.823 -0.025 0.000 0.810 76 V HN 0.733 nan 8.190 nan 0.000 0.500 77 D N 1.915 122.319 120.400 0.007 0.000 2.358 77 D HA 0.304 4.941 4.640 -0.005 0.000 0.244 77 D C 0.650 176.786 176.300 -0.275 0.000 1.163 77 D CA 0.807 54.770 54.000 -0.062 0.000 0.945 77 D CB 1.761 42.554 40.800 -0.011 0.000 1.152 77 D HN 0.608 nan 8.370 nan 0.000 0.451 78 S N -0.788 114.753 115.700 -0.264 0.000 2.645 78 S HA 0.116 4.583 4.470 -0.005 0.000 0.266 78 S C 1.566 175.784 174.600 -0.636 0.000 1.258 78 S CA -0.478 57.521 58.200 -0.335 0.000 0.990 78 S CB 1.180 64.336 63.200 -0.074 0.000 0.967 78 S HN 0.315 nan 8.310 nan 0.000 0.556 79 V N -1.031 118.505 119.914 -0.631 0.000 2.594 79 V HA -0.065 4.052 4.120 -0.005 0.000 0.253 79 V C 1.780 177.633 176.094 -0.401 0.000 1.069 79 V CA 1.414 63.386 62.300 -0.546 0.000 1.082 79 V CB -1.677 29.844 31.823 -0.503 0.000 0.680 79 V HN 0.808 nan 8.190 nan 0.000 0.469 80 F N 1.543 121.464 119.950 -0.047 0.000 2.113 80 F HA -0.048 4.477 4.527 -0.004 0.000 0.297 80 F C 2.824 178.672 175.800 0.080 0.000 1.103 80 F CA 1.658 59.673 58.000 0.027 0.000 1.248 80 F CB -0.935 38.077 39.000 0.020 0.000 0.999 80 F HN 0.067 nan 8.300 nan 0.000 0.475 81 S N -0.887 114.931 115.700 0.197 0.000 2.382 81 S HA -0.198 4.269 4.470 -0.005 0.000 0.228 81 S C 1.765 176.531 174.600 0.276 0.000 1.027 81 S CA 1.241 59.589 58.200 0.246 0.000 0.991 81 S CB -0.500 62.802 63.200 0.170 0.000 0.823 81 S HN 0.361 nan 8.310 nan 0.000 0.469 82 H N 1.464 120.606 119.070 0.119 0.000 2.290 82 H HA 0.011 4.565 4.556 -0.004 0.000 0.298 82 H C 2.152 177.545 175.328 0.109 0.000 1.087 82 H CA 1.237 57.356 56.048 0.119 0.000 1.291 82 H CB -0.847 28.952 29.762 0.062 0.000 1.369 82 H HN 0.363 nan 8.280 nan 0.000 0.492 83 I N 0.574 121.282 120.570 0.229 0.000 2.226 83 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 83 I C 2.312 178.545 176.117 0.193 0.000 1.100 83 I CA 1.088 62.488 61.300 0.167 0.000 1.374 83 I CB -0.167 37.921 38.000 0.146 0.000 1.057 83 I HN 0.084 nan 8.210 nan 0.000 0.413 84 K N 0.002 120.566 120.400 0.274 0.000 2.057 84 K HA -0.240 4.077 4.320 -0.005 0.000 0.207 84 K C 1.801 178.650 176.600 0.415 0.000 1.049 84 K CA 1.471 57.980 56.287 0.371 0.000 0.931 84 K CB -0.774 32.002 32.500 0.459 0.000 0.714 84 K HN 0.428 nan 8.250 nan 0.000 0.440 85 W N 2.673 123.921 121.300 -0.087 0.000 2.358 85 W HA -0.136 4.522 4.660 -0.004 0.000 0.303 85 W C 1.789 178.189 176.519 -0.198 0.000 1.208 85 W CA 1.359 58.337 57.345 -0.612 0.000 1.274 85 W CB -0.205 28.648 29.460 -1.011 0.000 1.138 85 W HN 0.020 nan 8.180 nan 0.000 0.515 86 K N -0.055 120.247 120.400 -0.162 0.000 2.063 86 K HA -0.209 4.108 4.320 -0.005 0.000 0.208 86 K C 1.932 178.494 176.600 -0.064 0.000 1.048 86 K CA 1.967 58.112 56.287 -0.236 0.000 0.928 86 K CB -0.363 32.039 32.500 -0.164 0.000 0.713 86 K HN 0.239 nan 8.250 nan 0.000 0.442 87 E N -0.378 119.865 120.200 0.071 0.000 2.077 87 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 87 E C 1.730 178.442 176.600 0.187 0.000 0.989 87 E CA 1.076 57.545 56.400 0.116 0.000 0.800 87 E CB -0.122 29.679 29.700 0.168 0.000 0.746 87 E HN 0.409 nan 8.360 nan 0.000 0.452 88 W N 1.480 122.849 121.300 0.115 0.000 2.355 88 W HA -0.164 4.493 4.660 -0.005 0.000 0.309 88 W C 1.845 178.438 176.519 0.123 0.000 1.206 88 W CA 1.368 58.833 57.345 0.200 0.000 1.284 88 W CB -0.112 29.518 29.460 0.284 0.000 1.145 88 W HN -0.067 nan 8.180 nan 0.000 0.502 89 I N 0.426 121.182 120.570 0.311 0.000 2.226 89 I HA -0.314 3.853 4.170 -0.005 0.000 0.245 89 I C 2.444 178.511 176.117 -0.084 0.000 1.100 89 I CA 2.023 63.378 61.300 0.092 0.000 1.374 89 I CB -0.814 37.110 38.000 -0.126 0.000 1.057 89 I HN 0.143 nan 8.210 nan 0.000 0.413 90 E N 1.374 121.527 120.200 -0.079 0.000 2.031 90 E HA -0.293 4.054 4.350 -0.005 0.000 0.193 90 E C 2.368 178.891 176.600 -0.129 0.000 0.994 90 E CA 1.354 57.700 56.400 -0.091 0.000 0.800 90 E CB -0.032 29.627 29.700 -0.070 0.000 0.752 90 E HN 0.249 nan 8.360 nan 0.000 0.447 91 R N -0.769 119.649 120.500 -0.138 0.000 2.096 91 R HA -0.140 4.197 4.340 -0.005 0.000 0.235 91 R C 2.229 178.266 176.300 -0.440 0.000 1.127 91 R CA 1.922 57.874 56.100 -0.246 0.000 0.968 91 R CB -0.066 30.110 30.300 -0.208 0.000 0.861 91 R HN 0.394 nan 8.270 nan 0.000 0.440 92 H N -1.551 117.193 119.070 -0.542 0.000 2.506 92 H HA 0.129 4.682 4.556 -0.005 0.000 0.289 92 H C 1.783 176.856 175.328 -0.425 0.000 1.009 92 H CA 1.250 56.905 56.048 -0.654 0.000 1.303 92 H CB 0.549 29.467 29.762 -1.407 0.000 1.453 92 H HN 0.209 nan 8.280 nan 0.000 0.526 93 I N -0.662 119.775 120.570 -0.221 0.000 3.708 93 I HA 0.130 4.297 4.170 -0.005 0.000 0.302 93 I C 1.417 177.485 176.117 -0.082 0.000 1.255 93 I CA 0.645 61.889 61.300 -0.092 0.000 1.362 93 I CB 0.797 38.803 38.000 0.010 0.000 1.100 93 I HN 0.293 nan 8.210 nan 0.000 0.434 94 G N 1.766 110.502 108.800 -0.107 0.000 2.132 94 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.234 94 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.234 94 G C 0.053 174.920 174.900 -0.055 0.000 0.989 94 G CA -0.091 44.958 45.100 -0.085 0.000 0.676 94 G HN 0.151 nan 8.290 nan 0.000 0.522 95 V N 0.614 120.497 119.914 -0.052 0.000 2.417 95 V HA 0.579 4.696 4.120 -0.005 0.000 0.291 95 V C 0.737 176.790 176.094 -0.068 0.000 1.024 95 V CA -0.876 61.401 62.300 -0.038 0.000 0.861 95 V CB 1.616 33.432 31.823 -0.012 0.000 0.985 95 V HN 0.470 nan 8.190 nan 0.000 0.436 96 R N 5.059 125.519 120.500 -0.066 0.000 2.267 96 R HA 0.368 4.705 4.340 -0.005 0.000 0.319 96 R C -0.594 175.613 176.300 -0.154 0.000 1.067 96 R CA -0.483 55.558 56.100 -0.097 0.000 0.936 96 R CB 0.458 30.718 30.300 -0.068 0.000 1.006 96 R HN 0.542 nan 8.270 nan 0.000 0.452 97 I N 8.827 129.252 120.570 -0.241 0.000 2.308 97 I HA 0.154 4.321 4.170 -0.005 0.000 0.293 97 I C -1.430 174.391 176.117 -0.494 0.000 1.078 97 I CA -2.562 58.475 61.300 -0.438 0.000 1.292 97 I CB 1.070 38.767 38.000 -0.505 0.000 1.423 97 I HN 0.687 nan 8.210 nan 0.000 0.493 98 P HA 0.042 nan 4.420 nan 0.000 0.251 98 P C -0.027 177.146 177.300 -0.212 0.000 1.223 98 P CA 0.383 63.280 63.100 -0.338 0.000 0.796 98 P CB 0.179 31.655 31.700 -0.373 0.000 1.068 99 F N 0.457 120.280 119.950 -0.213 0.000 2.440 99 F HA 0.797 5.321 4.527 -0.005 0.000 0.328 99 F C -2.695 172.881 175.800 -0.373 0.000 1.070 99 F CA -3.992 53.882 58.000 -0.209 0.000 1.011 99 F CB -0.549 38.333 39.000 -0.198 0.000 1.226 99 F HN -0.324 nan 8.300 nan 0.000 0.491 100 P HA 0.334 nan 4.420 nan 0.000 0.274 100 P C -0.782 176.434 177.300 -0.140 0.000 1.231 100 P CA -0.041 62.690 63.100 -0.617 0.000 0.790 100 P CB 1.597 32.968 31.700 -0.547 0.000 0.951 101 I N 2.104 122.598 120.570 -0.127 0.000 2.465 101 I HA 0.357 4.524 4.170 -0.005 0.000 0.291 101 I C 0.690 176.788 176.117 -0.031 0.000 1.014 101 I CA -1.190 60.048 61.300 -0.104 0.000 1.093 101 I CB 1.588 39.397 38.000 -0.318 0.000 1.267 101 I HN 0.154 nan 8.210 nan 0.000 0.431 102 I N 4.899 125.459 120.570 -0.016 0.000 2.618 102 I HA 0.174 4.341 4.170 -0.005 0.000 0.284 102 I C 0.726 176.981 176.117 0.229 0.000 1.146 102 I CA 0.219 61.553 61.300 0.056 0.000 1.425 102 I CB 0.863 38.867 38.000 0.007 0.000 1.383 102 I HN 0.657 nan 8.210 nan 0.000 0.562 103 A N 4.749 127.676 122.820 0.179 0.000 2.249 103 A HA 0.385 4.702 4.320 -0.005 0.000 0.314 103 A C -0.279 177.312 177.584 0.013 0.000 1.290 103 A CA -0.293 51.792 52.037 0.080 0.000 0.893 103 A CB 0.344 19.261 19.000 -0.137 0.000 1.165 103 A HN 0.723 nan 8.150 nan 0.000 0.530 104 D N 3.049 123.457 120.400 0.013 0.000 2.938 104 D HA 0.306 4.943 4.640 -0.005 0.000 0.369 104 D C -2.685 173.605 176.300 -0.017 0.000 1.301 104 D CA -1.456 52.543 54.000 -0.002 0.000 0.805 104 D CB 0.785 41.592 40.800 0.010 0.000 1.161 104 D HN 0.271 nan 8.370 nan 0.000 0.474 105 P HA 0.145 nan 4.420 nan 0.000 0.271 105 P C 0.242 177.526 177.300 -0.028 0.000 1.218 105 P CA 0.192 63.273 63.100 -0.032 0.000 0.780 105 P CB 1.219 32.900 31.700 -0.030 0.000 0.901 106 Q N 1.194 120.974 119.800 -0.033 0.000 4.021 106 Q HA -0.178 4.159 4.340 -0.005 0.000 0.206 106 Q C 1.137 177.123 176.000 -0.024 0.000 1.046 106 Q CA 1.872 57.658 55.803 -0.027 0.000 0.990 106 Q CB -2.591 26.135 28.738 -0.019 0.000 0.802 106 Q HN 0.939 nan 8.270 nan 0.000 1.064 107 G N -0.352 108.436 108.800 -0.020 0.000 2.143 107 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.248 107 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.248 107 G C 0.733 175.631 174.900 -0.004 0.000 0.991 107 G CA 1.575 46.668 45.100 -0.011 0.000 0.689 107 G HN 0.384 nan 8.290 nan 0.000 0.522 108 T N 0.206 114.755 114.554 -0.009 0.000 2.607 108 T HA -0.176 4.171 4.350 -0.005 0.000 0.267 108 T C 2.620 177.314 174.700 -0.010 0.000 1.049 108 T CA 2.118 64.212 62.100 -0.010 0.000 1.162 108 T CB -0.270 68.591 68.868 -0.012 0.000 0.863 108 T HN 0.395 nan 8.240 nan 0.000 0.424 109 V N 1.899 121.810 119.914 -0.005 0.000 2.261 109 V HA -0.188 3.929 4.120 -0.005 0.000 0.246 109 V C 2.922 179.019 176.094 0.006 0.000 1.047 109 V CA 1.708 64.005 62.300 -0.005 0.000 1.015 109 V CB -1.449 30.381 31.823 0.012 0.000 0.642 109 V HN 0.557 nan 8.190 nan 0.000 0.446 110 A N 0.341 123.179 122.820 0.028 0.000 1.903 110 A HA -0.302 4.015 4.320 -0.005 0.000 0.219 110 A C 2.388 180.013 177.584 0.068 0.000 1.191 110 A CA 2.400 54.476 52.037 0.064 0.000 0.638 110 A CB -0.594 18.442 19.000 0.061 0.000 0.823 110 A HN 0.547 nan 8.150 nan 0.000 0.451 111 R N -1.366 119.155 120.500 0.034 0.000 2.081 111 R HA -0.090 4.247 4.340 -0.005 0.000 0.235 111 R C 2.484 178.793 176.300 0.014 0.000 1.131 111 R CA 1.408 57.523 56.100 0.025 0.000 0.960 111 R CB -0.333 29.969 30.300 0.004 0.000 0.856 111 R HN 0.548 nan 8.270 nan 0.000 0.436 112 R N 0.906 121.397 120.500 -0.015 0.000 2.152 112 R HA -0.032 4.305 4.340 -0.005 0.000 0.232 112 R C 1.675 177.937 176.300 -0.063 0.000 1.117 112 R CA 0.989 57.056 56.100 -0.054 0.000 0.981 112 R CB 0.062 30.307 30.300 -0.092 0.000 0.870 112 R HN 0.191 nan 8.270 nan 0.000 0.451 113 L N -1.209 120.005 121.223 -0.015 0.000 2.640 113 L HA 0.306 4.643 4.340 -0.005 0.000 0.230 113 L C 0.885 177.958 176.870 0.337 0.000 1.123 113 L CA 0.281 55.160 54.840 0.065 0.000 0.900 113 L CB 0.755 42.766 42.059 -0.079 0.000 1.146 113 L HN 0.401 nan 8.230 nan 0.000 0.484 114 G N 0.934 109.867 108.800 0.222 0.000 2.198 114 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.257 114 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.257 114 G C 0.555 175.674 174.900 0.365 0.000 1.042 114 G CA 0.158 45.387 45.100 0.215 0.000 0.791 114 G HN 0.335 nan 8.290 nan 0.000 0.502 115 L N -0.872 120.572 121.223 0.368 0.000 2.592 115 L HA 0.343 4.680 4.340 -0.005 0.000 0.227 115 L C 1.180 178.264 176.870 0.356 0.000 1.127 115 L CA 0.209 55.299 54.840 0.416 0.000 0.884 115 L CB 0.153 42.403 42.059 0.319 0.000 1.065 115 L HN 0.247 nan 8.230 nan 0.000 0.457 116 L N 0.260 121.663 121.223 0.300 0.000 2.264 116 L HA 0.330 4.667 4.340 -0.005 0.000 0.287 116 L C 0.014 177.019 176.870 0.224 0.000 1.039 116 L CA -0.163 54.806 54.840 0.215 0.000 0.829 116 L CB 0.461 42.580 42.059 0.100 0.000 1.211 116 L HN 0.134 nan 8.230 nan 0.000 0.427 117 H N 0.977 120.068 119.070 0.034 0.000 2.713 117 H HA 0.342 4.895 4.556 -0.005 0.000 0.340 117 H C 0.688 176.023 175.328 0.012 0.000 1.271 117 H CA -0.502 55.549 56.048 0.006 0.000 1.306 117 H CB 2.069 31.837 29.762 0.010 0.000 1.839 117 H HN 0.618 nan 8.280 nan 0.000 0.627 118 A N 0.342 123.223 122.820 0.102 0.000 2.070 118 A HA -0.140 4.177 4.320 -0.005 0.000 0.220 118 A C 1.878 179.507 177.584 0.075 0.000 1.159 118 A CA 1.327 53.399 52.037 0.058 0.000 0.656 118 A CB -0.464 18.552 19.000 0.026 0.000 0.800 118 A HN 0.767 nan 8.150 nan 0.000 0.453 119 E N -0.484 119.780 120.200 0.106 0.000 2.267 119 E HA -0.083 4.264 4.350 -0.005 0.000 0.197 119 E C 0.143 176.794 176.600 0.085 0.000 0.998 119 E CA 0.985 57.438 56.400 0.088 0.000 0.830 119 E CB 0.021 29.776 29.700 0.092 0.000 0.751 119 E HN 0.444 nan 8.360 nan 0.000 0.491 120 S N -2.409 113.348 115.700 0.096 0.000 2.562 120 S HA 0.446 4.913 4.470 -0.005 0.000 0.274 120 S C -0.140 174.502 174.600 0.070 0.000 1.160 120 S CA -0.155 58.101 58.200 0.094 0.000 0.933 120 S CB 1.628 64.914 63.200 0.143 0.000 1.100 120 S HN 0.051 nan 8.310 nan 0.000 0.468 121 A N 2.858 125.701 122.820 0.038 0.000 2.167 121 A HA 0.137 4.454 4.320 -0.005 0.000 0.214 121 A C 1.768 179.334 177.584 -0.029 0.000 1.151 121 A CA 1.745 53.787 52.037 0.008 0.000 0.735 121 A CB -0.698 18.300 19.000 -0.003 0.000 0.802 121 A HN 1.164 nan 8.150 nan 0.000 0.467 122 T N -4.324 110.192 114.554 -0.064 0.000 2.999 122 T HA 0.258 4.605 4.350 -0.005 0.000 0.247 122 T C 0.448 174.917 174.700 -0.385 0.000 1.012 122 T CA 0.227 62.173 62.100 -0.257 0.000 1.048 122 T CB -0.163 68.472 68.868 -0.387 0.000 1.020 122 T HN 0.458 nan 8.240 nan 0.000 0.478 123 H N 2.032 121.110 119.070 0.013 0.000 2.572 123 H HA 0.546 5.099 4.556 -0.005 0.000 0.359 123 H C -0.114 175.232 175.328 0.030 0.000 1.134 123 H CA -0.598 55.452 56.048 0.004 0.000 1.187 123 H CB 1.567 31.325 29.762 -0.007 0.000 1.597 123 H HN 0.231 nan 8.280 nan 0.000 0.524 124 T N -0.118 114.520 114.554 0.140 0.000 2.946 124 T HA 0.138 4.485 4.350 -0.005 0.000 0.311 124 T C 1.089 175.866 174.700 0.129 0.000 1.063 124 T CA -0.453 61.724 62.100 0.128 0.000 1.139 124 T CB 0.219 69.150 68.868 0.105 0.000 0.994 124 T HN 0.575 nan 8.240 nan 0.000 0.547 125 V N 1.742 121.720 119.914 0.105 0.000 3.830 125 V HA -0.003 4.114 4.120 -0.005 0.000 0.292 125 V C 0.665 176.848 176.094 0.149 0.000 1.192 125 V CA -0.213 62.136 62.300 0.081 0.000 1.317 125 V CB -0.291 31.479 31.823 -0.087 0.000 1.115 125 V HN 0.973 nan 8.190 nan 0.000 0.501 126 R N 2.120 122.725 120.500 0.175 0.000 3.570 126 R HA 0.466 4.803 4.340 -0.005 0.000 0.233 126 R C 0.504 176.924 176.300 0.199 0.000 1.492 126 R CA 0.316 56.553 56.100 0.228 0.000 1.504 126 R CB 0.247 30.694 30.300 0.246 0.000 1.314 126 R HN 1.030 nan 8.270 nan 0.000 0.687 127 G N 0.523 109.419 108.800 0.161 0.000 2.503 127 G HA2 0.376 4.333 3.960 -0.005 0.000 0.257 127 G HA3 0.376 4.333 3.960 -0.005 0.000 0.257 127 G C -0.456 174.467 174.900 0.039 0.000 1.214 127 G CA -0.221 44.865 45.100 -0.023 0.000 0.839 127 G HN 0.191 nan 8.290 nan 0.000 0.559 128 V N 1.272 121.082 119.914 -0.173 0.000 2.623 128 V HA 0.437 4.554 4.120 -0.005 0.000 0.304 128 V C -1.209 174.757 176.094 -0.214 0.000 1.054 128 V CA -0.633 61.650 62.300 -0.028 0.000 0.882 128 V CB 1.525 33.343 31.823 -0.008 0.000 1.002 128 V HN 0.594 nan 8.190 nan 0.000 0.424 129 F N 4.622 124.560 119.950 -0.020 0.000 2.449 129 F HA 0.638 5.162 4.527 -0.005 0.000 0.342 129 F C 0.118 175.854 175.800 -0.106 0.000 1.127 129 F CA -0.570 57.414 58.000 -0.027 0.000 0.975 129 F CB 1.672 40.725 39.000 0.089 0.000 1.146 129 F HN 0.262 nan 8.300 nan 0.000 0.444 130 I N 4.593 125.179 120.570 0.028 0.000 2.321 130 I HA 0.470 4.637 4.170 -0.005 0.000 0.291 130 I C -0.877 175.142 176.117 -0.164 0.000 0.998 130 I CA -0.718 60.567 61.300 -0.024 0.000 1.227 130 I CB 1.242 39.295 38.000 0.088 0.000 1.368 130 I HN 0.186 nan 8.210 nan 0.000 0.466 131 V N 5.223 124.869 119.914 -0.446 0.000 2.588 131 V HA 0.298 4.415 4.120 -0.005 0.000 0.304 131 V C -0.469 175.113 176.094 -0.853 0.000 1.042 131 V CA -0.784 61.092 62.300 -0.706 0.000 0.877 131 V CB 1.969 32.991 31.823 -1.336 0.000 0.996 131 V HN 0.796 nan 8.190 nan 0.000 0.425 132 D N 4.015 123.780 120.400 -1.058 0.000 2.466 132 D HA 0.453 5.090 4.640 -0.005 0.000 0.262 132 D C 1.047 176.761 176.300 -0.976 0.000 1.177 132 D CA -0.141 52.708 54.000 -1.918 0.000 1.035 132 D CB 1.461 41.148 40.800 -1.855 0.000 1.105 132 D HN 0.511 nan 8.370 nan 0.000 0.551 133 A N -0.624 121.711 122.820 -0.808 0.000 2.239 133 A HA -0.042 4.275 4.320 -0.005 0.000 0.209 133 A C 1.663 179.193 177.584 -0.089 0.000 1.171 133 A CA 0.473 52.404 52.037 -0.176 0.000 0.768 133 A CB -0.560 18.492 19.000 0.086 0.000 0.790 133 A HN 0.504 nan 8.150 nan 0.000 0.478 134 R N -1.368 119.037 120.500 -0.159 0.000 2.393 134 R HA 0.279 4.616 4.340 -0.005 0.000 0.244 134 R C 1.077 177.344 176.300 -0.055 0.000 0.920 134 R CA 0.461 56.518 56.100 -0.072 0.000 1.076 134 R CB 0.188 30.448 30.300 -0.066 0.000 1.119 134 R HN 0.555 nan 8.270 nan 0.000 0.524 135 G N 0.953 109.698 108.800 -0.092 0.000 2.136 135 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.242 135 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.242 135 G C 0.062 174.943 174.900 -0.032 0.000 0.989 135 G CA -0.044 45.053 45.100 -0.005 0.000 0.682 135 G HN 0.130 nan 8.290 nan 0.000 0.522 136 V N 1.577 121.404 119.914 -0.145 0.000 2.481 136 V HA 0.495 4.612 4.120 -0.005 0.000 0.286 136 V C 1.215 177.235 176.094 -0.124 0.000 1.042 136 V CA -0.825 61.417 62.300 -0.096 0.000 0.928 136 V CB 1.609 33.363 31.823 -0.116 0.000 0.986 136 V HN 0.316 nan 8.190 nan 0.000 0.462 137 I N 5.744 126.314 120.570 0.000 0.000 2.598 137 I HA 0.144 4.311 4.170 -0.005 0.000 0.284 137 I C 1.261 177.368 176.117 -0.016 0.000 1.140 137 I CA 0.096 61.422 61.300 0.043 0.000 1.420 137 I CB 0.391 38.503 38.000 0.187 0.000 1.387 137 I HN 0.604 nan 8.210 nan 0.000 0.553 138 R N 3.133 123.607 120.500 -0.042 0.000 2.221 138 R HA 0.316 4.653 4.340 -0.005 0.000 0.195 138 R C -0.045 176.265 176.300 0.017 0.000 0.956 138 R CA 0.403 56.491 56.100 -0.021 0.000 1.064 138 R CB 0.503 30.794 30.300 -0.016 0.000 1.049 138 R HN 0.586 nan 8.270 nan 0.000 0.534 139 T N 0.607 115.165 114.554 0.007 0.000 2.957 139 T HA 0.541 4.888 4.350 -0.005 0.000 0.336 139 T C -1.116 173.525 174.700 -0.098 0.000 1.462 139 T CA -0.547 61.544 62.100 -0.015 0.000 1.073 139 T CB 2.313 71.192 68.868 0.019 0.000 1.319 139 T HN -0.123 nan 8.240 nan 0.000 0.485 140 M N 2.882 122.388 119.600 -0.156 0.000 2.446 140 M HA 0.646 5.123 4.480 -0.005 0.000 0.294 140 M C -1.605 174.527 176.300 -0.280 0.000 1.158 140 M CA -0.765 54.301 55.300 -0.389 0.000 0.899 140 M CB 2.398 34.679 32.600 -0.531 0.000 1.687 140 M HN 0.291 nan 8.290 nan 0.000 0.455 141 L N 1.750 122.738 121.223 -0.390 0.000 2.401 141 L HA 0.613 4.950 4.340 -0.005 0.000 0.266 141 L C -1.717 174.953 176.870 -0.332 0.000 0.991 141 L CA -0.787 53.959 54.840 -0.158 0.000 0.818 141 L CB 2.000 44.109 42.059 0.084 0.000 1.321 141 L HN 0.618 nan 8.230 nan 0.000 0.413 142 Y N 1.280 121.601 120.300 0.035 0.000 2.426 142 Y HA 0.459 5.006 4.550 -0.005 0.000 0.325 142 Y C -0.659 175.252 175.900 0.020 0.000 0.989 142 Y CA -0.527 57.584 58.100 0.018 0.000 1.284 142 Y CB 1.157 39.595 38.460 -0.036 0.000 1.104 142 Y HN 0.311 nan 8.280 nan 0.000 0.481 143 Y N 4.815 125.156 120.300 0.068 0.000 2.354 143 Y HA 0.461 5.008 4.550 -0.005 0.000 0.322 143 Y C -1.967 173.965 175.900 0.054 0.000 1.253 143 Y CA -2.306 55.831 58.100 0.062 0.000 1.272 143 Y CB 0.933 39.431 38.460 0.062 0.000 1.255 143 Y HN 0.342 nan 8.280 nan 0.000 0.500 144 P HA 0.125 nan 4.420 nan 0.000 0.301 144 P C 0.218 177.603 177.300 0.141 0.000 1.309 144 P CA -0.381 62.792 63.100 0.121 0.000 0.782 144 P CB 0.941 32.691 31.700 0.083 0.000 1.282 145 M N 0.208 119.871 119.600 0.106 0.000 2.108 145 M HA -0.142 4.335 4.480 -0.005 0.000 0.261 145 M C 1.653 178.012 176.300 0.100 0.000 1.066 145 M CA 1.920 57.279 55.300 0.098 0.000 1.107 145 M CB -1.826 30.816 32.600 0.069 0.000 1.356 145 M HN 0.483 nan 8.290 nan 0.000 0.406 146 E N 0.083 120.338 120.200 0.092 0.000 2.502 146 E HA 0.053 4.400 4.350 -0.005 0.000 0.194 146 E C -0.126 176.533 176.600 0.098 0.000 1.062 146 E CA 0.206 56.654 56.400 0.081 0.000 0.867 146 E CB -0.082 29.656 29.700 0.063 0.000 0.888 146 E HN 0.328 nan 8.360 nan 0.000 0.510 147 L N 0.822 122.127 121.223 0.136 0.000 2.482 147 L HA 0.553 4.890 4.340 -0.005 0.000 0.269 147 L C -0.178 176.803 176.870 0.185 0.000 0.967 147 L CA -0.444 54.495 54.840 0.166 0.000 0.851 147 L CB 1.957 44.145 42.059 0.214 0.000 1.242 147 L HN 0.020 nan 8.230 nan 0.000 0.404 148 G N 3.552 112.417 108.800 0.108 0.000 2.527 148 G HA2 0.366 4.323 3.960 -0.005 0.000 0.248 148 G HA3 0.366 4.323 3.960 -0.005 0.000 0.248 148 G C -0.146 174.686 174.900 -0.113 0.000 1.231 148 G CA -0.530 44.587 45.100 0.028 0.000 0.838 148 G HN 0.703 nan 8.290 nan 0.000 0.570 149 R N -0.741 119.565 120.500 -0.324 0.000 2.707 149 R HA 0.242 4.579 4.340 -0.005 0.000 0.270 149 R C -0.265 175.817 176.300 -0.364 0.000 1.083 149 R CA -0.656 55.049 56.100 -0.657 0.000 1.182 149 R CB 0.609 30.511 30.300 -0.662 0.000 1.084 149 R HN 0.315 nan 8.270 nan 0.000 0.528 150 L N 3.041 124.075 121.223 -0.314 0.000 2.288 150 L HA 0.122 4.459 4.340 -0.005 0.000 0.283 150 L C 0.502 177.210 176.870 -0.270 0.000 1.072 150 L CA 0.262 54.987 54.840 -0.191 0.000 0.862 150 L CB 1.264 43.285 42.059 -0.064 0.000 1.245 150 L HN 0.543 nan 8.230 nan 0.000 0.432 151 V N 3.310 123.000 119.914 -0.373 0.000 2.515 151 V HA -0.185 3.932 4.120 -0.005 0.000 0.250 151 V C 1.691 177.566 176.094 -0.365 0.000 1.058 151 V CA 1.689 63.669 62.300 -0.533 0.000 1.064 151 V CB -0.589 30.729 31.823 -0.842 0.000 0.675 151 V HN 0.739 nan 8.190 nan 0.000 0.461 152 D N 0.017 120.250 120.400 -0.278 0.000 2.182 152 D HA -0.218 4.419 4.640 -0.005 0.000 0.201 152 D C 2.138 178.334 176.300 -0.174 0.000 0.986 152 D CA 1.513 55.371 54.000 -0.237 0.000 0.847 152 D CB 0.010 40.745 40.800 -0.109 0.000 0.942 152 D HN 0.526 nan 8.370 nan 0.000 0.467 153 E N 1.126 121.259 120.200 -0.111 0.000 2.110 153 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 153 E C 2.134 178.701 176.600 -0.054 0.000 0.988 153 E CA 0.715 57.088 56.400 -0.045 0.000 0.804 153 E CB -0.297 29.403 29.700 0.001 0.000 0.745 153 E HN 0.327 nan 8.360 nan 0.000 0.458 154 I N -0.030 120.485 120.570 -0.091 0.000 2.252 154 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 154 I C 2.312 178.395 176.117 -0.057 0.000 1.102 154 I CA 0.791 62.084 61.300 -0.013 0.000 1.385 154 I CB -0.297 37.743 38.000 0.068 0.000 1.064 154 I HN 0.155 nan 8.210 nan 0.000 0.414 155 L N 0.363 121.392 121.223 -0.322 0.000 2.046 155 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 155 L C 2.831 179.451 176.870 -0.416 0.000 1.077 155 L CA 1.376 55.782 54.840 -0.725 0.000 0.747 155 L CB -0.553 40.571 42.059 -1.560 0.000 0.896 155 L HN 0.218 nan 8.230 nan 0.000 0.432 156 R N 0.441 120.844 120.500 -0.162 0.000 2.096 156 R HA -0.168 4.169 4.340 -0.005 0.000 0.235 156 R C 2.257 178.624 176.300 0.111 0.000 1.127 156 R CA 1.411 57.616 56.100 0.174 0.000 0.968 156 R CB -0.214 30.209 30.300 0.204 0.000 0.861 156 R HN 0.333 nan 8.270 nan 0.000 0.440 157 I N -0.050 120.546 120.570 0.044 0.000 2.202 157 I HA -0.256 3.911 4.170 -0.005 0.000 0.242 157 I C 2.251 178.382 176.117 0.023 0.000 1.091 157 I CA 0.939 62.269 61.300 0.050 0.000 1.368 157 I CB -0.145 37.889 38.000 0.055 0.000 1.058 157 I HN -0.001 nan 8.210 nan 0.000 0.410 158 V N 0.982 120.887 119.914 -0.015 0.000 2.261 158 V HA -0.317 3.800 4.120 -0.005 0.000 0.246 158 V C 2.528 178.473 176.094 -0.248 0.000 1.047 158 V CA 2.131 64.350 62.300 -0.134 0.000 1.015 158 V CB -0.689 31.057 31.823 -0.129 0.000 0.642 158 V HN 0.363 nan 8.190 nan 0.000 0.446 159 K N 1.134 121.467 120.400 -0.111 0.000 2.020 159 K HA -0.197 4.120 4.320 -0.005 0.000 0.212 159 K C 2.061 178.628 176.600 -0.055 0.000 1.050 159 K CA 2.129 58.395 56.287 -0.035 0.000 0.929 159 K CB -0.859 31.765 32.500 0.208 0.000 0.714 159 K HN 0.385 nan 8.250 nan 0.000 0.443 160 A N 0.413 123.229 122.820 -0.006 0.000 1.933 160 A HA -0.086 4.232 4.320 -0.005 0.000 0.218 160 A C 2.265 179.759 177.584 -0.150 0.000 1.175 160 A CA 1.643 53.599 52.037 -0.135 0.000 0.628 160 A CB -0.656 18.302 19.000 -0.069 0.000 0.814 160 A HN 0.343 nan 8.150 nan 0.000 0.444 161 L N -0.869 120.312 121.223 -0.071 0.000 2.056 161 L HA -0.181 4.157 4.340 -0.005 0.000 0.207 161 L C 2.592 179.459 176.870 -0.005 0.000 1.078 161 L CA 1.638 56.489 54.840 0.019 0.000 0.749 161 L CB -0.398 41.782 42.059 0.201 0.000 0.901 161 L HN 0.332 nan 8.230 nan 0.000 0.433 162 K N -0.274 120.011 120.400 -0.191 0.000 2.057 162 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 162 K C 2.045 178.589 176.600 -0.095 0.000 1.049 162 K CA 1.156 57.330 56.287 -0.189 0.000 0.931 162 K CB -0.246 32.017 32.500 -0.395 0.000 0.714 162 K HN 0.060 nan 8.250 nan 0.000 0.440 163 L N 0.846 121.992 121.223 -0.128 0.000 1.994 163 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 163 L C 2.230 179.025 176.870 -0.125 0.000 1.071 163 L CA 2.115 56.879 54.840 -0.126 0.000 0.745 163 L CB -1.118 40.821 42.059 -0.200 0.000 0.892 163 L HN 0.234 nan 8.230 nan 0.000 0.431 164 G N -1.067 107.637 108.800 -0.160 0.000 2.529 164 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.219 164 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.219 164 G C 1.290 176.167 174.900 -0.039 0.000 1.177 164 G CA 1.109 46.139 45.100 -0.115 0.000 0.773 164 G HN 0.435 nan 8.290 nan 0.000 0.573 165 D N 0.509 120.915 120.400 0.009 0.000 2.104 165 D HA -0.135 4.502 4.640 -0.005 0.000 0.194 165 D C 2.998 179.319 176.300 0.035 0.000 0.994 165 D CA 1.785 55.816 54.000 0.052 0.000 0.830 165 D CB -0.447 40.432 40.800 0.133 0.000 0.959 165 D HN 0.482 nan 8.370 nan 0.000 0.452 166 S N -0.635 115.077 115.700 0.019 0.000 2.461 166 S HA -0.039 4.428 4.470 -0.005 0.000 0.228 166 S C 1.484 176.091 174.600 0.011 0.000 1.005 166 S CA 0.346 58.557 58.200 0.019 0.000 0.942 166 S CB 0.083 63.290 63.200 0.012 0.000 0.776 166 S HN 0.053 nan 8.310 nan 0.000 0.514 167 L N 0.892 122.112 121.223 -0.005 0.000 2.693 167 L HA 0.464 4.801 4.340 -0.005 0.000 0.235 167 L C 0.787 177.659 176.870 0.003 0.000 1.127 167 L CA 0.154 54.994 54.840 0.000 0.000 0.914 167 L CB -1.302 40.749 42.059 -0.013 0.000 1.193 167 L HN 0.377 nan 8.230 nan 0.000 0.502 168 K N 1.551 121.951 120.400 -0.000 0.000 3.653 168 K HA -0.213 4.105 4.320 -0.005 0.000 0.275 168 K C -0.589 175.998 176.600 -0.021 0.000 0.962 168 K CA 0.422 56.709 56.287 -0.001 0.000 0.773 168 K CB -0.365 32.145 32.500 0.016 0.000 1.463 168 K HN 0.095 nan 8.250 nan 0.000 0.450 169 R N -0.180 120.292 120.500 -0.046 0.000 2.698 169 R HA 0.565 4.902 4.340 -0.005 0.000 0.275 169 R C -0.726 175.513 176.300 -0.101 0.000 1.001 169 R CA -0.192 55.865 56.100 -0.073 0.000 0.896 169 R CB 1.896 32.146 30.300 -0.084 0.000 1.218 169 R HN 0.293 nan 8.270 nan 0.000 0.462 170 A N 1.455 124.212 122.820 -0.105 0.000 2.279 170 A HA 0.664 4.981 4.320 -0.005 0.000 0.303 170 A C -0.481 176.996 177.584 -0.179 0.000 1.108 170 A CA -0.500 51.463 52.037 -0.124 0.000 0.830 170 A CB 1.002 19.941 19.000 -0.101 0.000 1.106 170 A HN 0.311 nan 8.150 nan 0.000 0.493 171 V N 3.478 123.273 119.914 -0.197 0.000 2.448 171 V HA 0.434 4.551 4.120 -0.005 0.000 0.295 171 V C -1.967 174.053 176.094 -0.124 0.000 1.025 171 V CA -1.106 61.023 62.300 -0.286 0.000 0.859 171 V CB 1.405 33.005 31.823 -0.371 0.000 0.988 171 V HN 0.946 nan 8.190 nan 0.000 0.431 172 P HA 0.371 nan 4.420 nan 0.000 0.276 172 P C -0.304 177.035 177.300 0.064 0.000 1.261 172 P CA -0.337 62.764 63.100 0.002 0.000 0.800 172 P CB 0.878 32.598 31.700 0.034 0.000 1.066 173 A N 1.275 124.118 122.820 0.037 0.000 2.587 173 A HA -0.002 4.315 4.320 -0.005 0.000 0.235 173 A C 0.793 178.427 177.584 0.083 0.000 1.044 173 A CA 0.781 52.849 52.037 0.051 0.000 0.754 173 A CB -0.992 18.025 19.000 0.028 0.000 0.968 173 A HN 0.752 nan 8.150 nan 0.000 0.509 174 D N -0.907 119.545 120.400 0.086 0.000 3.059 174 D HA -0.193 4.444 4.640 -0.005 0.000 0.220 174 D C -0.162 176.195 176.300 0.096 0.000 1.169 174 D CA 1.591 55.634 54.000 0.071 0.000 0.902 174 D CB -1.894 38.920 40.800 0.024 0.000 1.116 174 D HN 0.806 nan 8.370 nan 0.000 0.417 175 W N 2.845 124.129 121.300 -0.028 0.000 2.231 175 W HA 0.173 4.830 4.660 -0.005 0.000 0.341 175 W C -1.441 175.061 176.519 -0.028 0.000 1.298 175 W CA -0.740 56.587 57.345 -0.031 0.000 1.266 175 W CB 0.545 29.989 29.460 -0.026 0.000 1.172 175 W HN -0.132 nan 8.180 nan 0.000 0.568 176 P HA 0.025 nan 4.420 nan 0.000 0.257 176 P C -0.432 176.501 177.300 -0.612 0.000 1.325 176 P CA 0.588 62.802 63.100 -1.476 0.000 0.850 176 P CB 0.292 31.021 31.700 -1.618 0.000 1.324 177 N N 0.818 119.331 118.700 -0.311 0.000 2.635 177 N HA 0.052 4.790 4.740 -0.005 0.000 0.307 177 N C -0.048 175.404 175.510 -0.096 0.000 1.433 177 N CA -0.124 52.818 53.050 -0.180 0.000 0.973 177 N CB -0.316 38.086 38.487 -0.141 0.000 1.304 177 N HN 0.233 nan 8.380 nan 0.000 0.507 178 N N 0.996 119.653 118.700 -0.072 0.000 2.497 178 N HA 0.009 4.746 4.740 -0.005 0.000 0.271 178 N C 0.434 175.908 175.510 -0.060 0.000 1.142 178 N CA 0.174 53.208 53.050 -0.027 0.000 0.965 178 N CB 1.153 39.651 38.487 0.018 0.000 1.077 178 N HN 0.138 nan 8.380 nan 0.000 0.462 179 E N 2.876 123.049 120.200 -0.045 0.000 2.338 179 E HA -0.072 4.275 4.350 -0.005 0.000 0.197 179 E C 1.212 177.767 176.600 -0.075 0.000 1.007 179 E CA 0.923 57.291 56.400 -0.053 0.000 0.849 179 E CB 0.285 29.965 29.700 -0.033 0.000 0.774 179 E HN 0.680 nan 8.360 nan 0.000 0.506 180 I N 0.221 120.734 120.570 -0.095 0.000 2.512 180 I HA -0.038 4.130 4.170 -0.005 0.000 0.247 180 I C 2.121 178.061 176.117 -0.295 0.000 1.094 180 I CA 0.731 61.937 61.300 -0.157 0.000 1.427 180 I CB 0.115 38.038 38.000 -0.128 0.000 1.149 180 I HN 0.112 nan 8.210 nan 0.000 0.438 181 I N -2.257 118.084 120.570 -0.381 0.000 4.154 181 I HA 0.533 4.700 4.170 -0.005 0.000 0.334 181 I C 1.136 177.029 176.117 -0.374 0.000 1.371 181 I CA 0.206 61.059 61.300 -0.747 0.000 1.110 181 I CB 0.342 37.545 38.000 -1.328 0.000 1.085 181 I HN 0.284 nan 8.210 nan 0.000 0.398 182 G N 3.824 112.518 108.800 -0.176 0.000 2.559 182 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.282 182 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.282 182 G C 0.588 175.436 174.900 -0.086 0.000 1.177 182 G CA 0.600 45.639 45.100 -0.102 0.000 0.960 182 G HN 0.728 nan 8.290 nan 0.000 0.540 183 E N 1.715 121.890 120.200 -0.042 0.000 2.463 183 E HA 0.415 4.762 4.350 -0.005 0.000 0.193 183 E C 1.232 178.097 176.600 0.442 0.000 1.041 183 E CA 0.308 56.715 56.400 0.013 0.000 0.879 183 E CB 0.086 29.730 29.700 -0.094 0.000 0.997 183 E HN 0.939 nan 8.360 nan 0.000 0.478 184 G N 1.450 110.451 108.800 0.334 0.000 2.614 184 G HA2 0.339 4.296 3.960 -0.005 0.000 0.239 184 G HA3 0.339 4.296 3.960 -0.005 0.000 0.239 184 G C -0.414 174.711 174.900 0.374 0.000 1.240 184 G CA -0.318 45.062 45.100 0.467 0.000 0.842 184 G HN 0.129 nan 8.290 nan 0.000 0.584 185 L N 0.159 121.575 121.223 0.322 0.000 2.323 185 L HA 0.534 4.871 4.340 -0.005 0.000 0.265 185 L C -0.171 176.788 176.870 0.148 0.000 1.012 185 L CA -0.923 53.980 54.840 0.105 0.000 0.820 185 L CB 2.232 44.276 42.059 -0.025 0.000 1.334 185 L HN 0.328 nan 8.230 nan 0.000 0.427 186 I N 1.231 121.817 120.570 0.026 0.000 2.392 186 I HA 0.265 4.432 4.170 -0.005 0.000 0.295 186 I C -0.356 175.729 176.117 -0.054 0.000 0.985 186 I CA -0.786 60.527 61.300 0.021 0.000 1.221 186 I CB 2.028 39.976 38.000 -0.087 0.000 1.366 186 I HN 0.163 nan 8.210 nan 0.000 0.467 187 V N 7.960 127.812 119.914 -0.103 0.000 2.488 187 V HA 0.169 4.286 4.120 -0.005 0.000 0.277 187 V C -2.072 173.964 176.094 -0.097 0.000 1.046 187 V CA -1.586 60.601 62.300 -0.188 0.000 0.986 187 V CB 0.324 31.863 31.823 -0.473 0.000 0.989 187 V HN 0.592 nan 8.190 nan 0.000 0.475 188 P HA 0.097 nan 4.420 nan 0.000 0.262 188 P C -2.271 175.048 177.300 0.032 0.000 1.182 188 P CA -0.578 62.512 63.100 -0.016 0.000 0.761 188 P CB -0.225 31.473 31.700 -0.005 0.000 0.795 189 P HA 0.171 nan 4.420 nan 0.000 0.269 189 P C -2.540 174.890 177.300 0.215 0.000 1.215 189 P CA -1.306 61.892 63.100 0.164 0.000 0.780 189 P CB -0.600 31.204 31.700 0.174 0.000 0.898 190 P HA 0.078 nan 4.420 nan 0.000 0.269 190 P C 0.780 178.246 177.300 0.277 0.000 1.209 190 P CA 0.256 63.524 63.100 0.281 0.000 0.776 190 P CB 0.122 32.019 31.700 0.329 0.000 0.876 191 T N -3.119 111.525 114.554 0.151 0.000 3.040 191 T HA 0.200 4.547 4.350 -0.005 0.000 0.266 191 T C 0.442 175.173 174.700 0.051 0.000 1.005 191 T CA -0.008 62.160 62.100 0.113 0.000 0.906 191 T CB -0.472 68.444 68.868 0.080 0.000 1.082 191 T HN 0.515 nan 8.240 nan 0.000 0.531 192 T N -1.969 112.593 114.554 0.013 0.000 2.901 192 T HA 0.530 4.877 4.350 -0.005 0.000 0.293 192 T C 0.675 175.304 174.700 -0.118 0.000 1.084 192 T CA -0.708 61.369 62.100 -0.038 0.000 1.008 192 T CB 2.627 71.483 68.868 -0.021 0.000 1.170 192 T HN 0.004 nan 8.240 nan 0.000 0.509 193 E N 0.305 120.421 120.200 -0.141 0.000 2.051 193 E HA -0.180 4.167 4.350 -0.005 0.000 0.192 193 E C 1.170 177.671 176.600 -0.165 0.000 0.991 193 E CA 1.606 57.879 56.400 -0.211 0.000 0.799 193 E CB -0.053 29.555 29.700 -0.153 0.000 0.748 193 E HN 0.695 nan 8.360 nan 0.000 0.449 194 D N 0.269 120.612 120.400 -0.093 0.000 2.116 194 D HA -0.231 4.406 4.640 -0.005 0.000 0.193 194 D C 1.882 178.155 176.300 -0.044 0.000 0.998 194 D CA 1.087 55.051 54.000 -0.060 0.000 0.836 194 D CB -0.376 40.403 40.800 -0.034 0.000 0.951 194 D HN 0.302 nan 8.370 nan 0.000 0.449 195 Q N 0.195 119.977 119.800 -0.030 0.000 2.124 195 Q HA -0.135 4.202 4.340 -0.005 0.000 0.202 195 Q C 2.008 178.017 176.000 0.015 0.000 0.977 195 Q CA 1.543 57.352 55.803 0.011 0.000 0.850 195 Q CB -0.041 28.718 28.738 0.035 0.000 0.901 195 Q HN 0.219 nan 8.270 nan 0.000 0.429 196 A N 0.790 123.565 122.820 -0.076 0.000 1.969 196 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 196 A C 2.034 179.580 177.584 -0.064 0.000 1.169 196 A CA 1.415 53.386 52.037 -0.109 0.000 0.635 196 A CB -0.473 18.120 19.000 -0.678 0.000 0.810 196 A HN 0.390 nan 8.150 nan 0.000 0.445 197 R N -0.494 119.947 120.500 -0.097 0.000 2.075 197 R HA 0.040 4.377 4.340 -0.005 0.000 0.226 197 R C 2.290 178.594 176.300 0.006 0.000 1.114 197 R CA 1.278 57.348 56.100 -0.049 0.000 0.972 197 R CB -0.402 29.858 30.300 -0.066 0.000 0.869 197 R HN 0.377 nan 8.270 nan 0.000 0.437 198 A N 1.078 123.905 122.820 0.011 0.000 1.940 198 A HA -0.208 4.109 4.320 -0.005 0.000 0.219 198 A C 2.179 179.798 177.584 0.058 0.000 1.176 198 A CA 1.608 53.662 52.037 0.028 0.000 0.631 198 A CB -0.564 18.452 19.000 0.026 0.000 0.814 198 A HN 0.407 nan 8.150 nan 0.000 0.446 199 R N -1.260 119.300 120.500 0.098 0.000 2.073 199 R HA -0.123 4.214 4.340 -0.005 0.000 0.234 199 R C 2.102 178.486 176.300 0.141 0.000 1.134 199 R CA 1.907 58.102 56.100 0.159 0.000 0.952 199 R CB -0.287 30.152 30.300 0.232 0.000 0.850 199 R HN 0.389 nan 8.270 nan 0.000 0.433 200 M N 0.657 120.338 119.600 0.134 0.000 2.149 200 M HA -0.152 4.325 4.480 -0.005 0.000 0.261 200 M C 1.775 178.110 176.300 0.058 0.000 1.064 200 M CA 1.673 57.039 55.300 0.110 0.000 1.102 200 M CB -0.792 31.879 32.600 0.118 0.000 1.369 200 M HN 0.249 nan 8.290 nan 0.000 0.408 201 E N -0.001 120.223 120.200 0.041 0.000 2.208 201 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 201 E C 2.030 178.631 176.600 0.001 0.000 0.988 201 E CA 1.336 57.746 56.400 0.017 0.000 0.828 201 E CB -0.006 29.701 29.700 0.010 0.000 0.763 201 E HN 0.582 nan 8.360 nan 0.000 0.478 202 S N -0.295 115.405 115.700 0.000 0.000 2.406 202 S HA -0.011 4.456 4.470 -0.005 0.000 0.228 202 S C 1.855 176.416 174.600 -0.066 0.000 1.020 202 S CA 0.560 58.738 58.200 -0.037 0.000 0.965 202 S CB -0.245 62.925 63.200 -0.050 0.000 0.798 202 S HN 0.322 nan 8.310 nan 0.000 0.488 203 G N 1.475 110.246 108.800 -0.048 0.000 2.296 203 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.282 203 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.282 203 G C 0.502 175.316 174.900 -0.143 0.000 1.014 203 G CA 0.738 45.798 45.100 -0.067 0.000 0.812 203 G HN 0.664 nan 8.290 nan 0.000 0.508 204 Q N -1.626 118.023 119.800 -0.250 0.000 2.245 204 Q HA 0.151 4.488 4.340 -0.005 0.000 0.201 204 Q C 0.395 176.030 176.000 -0.608 0.000 0.955 204 Q CA 0.652 56.152 55.803 -0.505 0.000 0.870 204 Q CB 0.137 28.394 28.738 -0.802 0.000 0.945 204 Q HN 0.715 nan 8.270 nan 0.000 0.461 205 Y N -0.682 119.567 120.300 -0.086 0.000 2.602 205 Y HA 0.439 4.986 4.550 -0.005 0.000 0.342 205 Y C -0.285 175.473 175.900 -0.238 0.000 1.029 205 Y CA -1.447 56.561 58.100 -0.154 0.000 1.080 205 Y CB 1.115 39.519 38.460 -0.094 0.000 1.284 205 Y HN -0.207 nan 8.280 nan 0.000 0.485 206 R N 0.593 120.928 120.500 -0.274 0.000 2.590 206 R HA 0.345 4.682 4.340 -0.005 0.000 0.274 206 R C -1.096 175.065 176.300 -0.231 0.000 1.061 206 R CA 0.121 55.952 56.100 -0.450 0.000 1.081 206 R CB 0.371 30.012 30.300 -1.100 0.000 0.984 206 R HN 0.632 nan 8.270 nan 0.000 0.448 207 C N 5.427 124.674 119.300 -0.087 0.000 2.599 207 C HA 0.318 4.775 4.460 -0.005 0.000 0.354 207 C C 0.856 175.795 174.990 -0.086 0.000 1.092 207 C CA -0.749 58.256 59.018 -0.021 0.000 1.280 207 C CB 0.295 28.039 27.740 0.006 0.000 1.829 207 C HN 0.876 nan 8.230 nan 0.000 0.454 208 L N 2.603 123.701 121.223 -0.209 0.000 2.202 208 L HA 0.320 4.657 4.340 -0.005 0.000 0.205 208 L C 0.850 177.514 176.870 -0.343 0.000 1.083 208 L CA 1.283 55.913 54.840 -0.349 0.000 0.790 208 L CB -0.359 41.269 42.059 -0.719 0.000 0.942 208 L HN 0.734 nan 8.230 nan 0.000 0.452 209 D N -2.116 118.017 120.400 -0.445 0.000 2.692 209 D HA 0.078 4.715 4.640 -0.005 0.000 0.303 209 D C 0.386 176.475 176.300 -0.352 0.000 1.278 209 D CA -0.546 53.186 54.000 -0.446 0.000 0.852 209 D CB 0.607 40.940 40.800 -0.778 0.000 1.375 209 D HN 0.050 nan 8.370 nan 0.000 0.453 210 W N 0.963 122.215 121.300 -0.080 0.000 2.465 210 W HA 0.000 4.657 4.660 -0.005 0.000 0.268 210 W C 1.013 177.606 176.519 0.123 0.000 1.242 210 W CA 0.348 57.729 57.345 0.059 0.000 1.248 210 W CB -0.734 28.807 29.460 0.136 0.000 1.118 210 W HN 0.484 nan 8.180 nan 0.000 0.587 211 W N -1.480 119.498 121.300 -0.537 0.000 3.278 211 W HA 0.352 5.009 4.660 -0.005 0.000 0.308 211 W C -0.418 176.026 176.519 -0.125 0.000 1.253 211 W CA -0.907 56.162 57.345 -0.461 0.000 1.759 211 W CB -1.529 27.325 29.460 -1.009 0.000 1.093 211 W HN -0.134 nan 8.180 nan 0.000 0.648 212 F N 2.420 122.013 119.950 -0.594 0.000 2.769 212 F HA 0.445 4.969 4.527 -0.005 0.000 0.358 212 F C -0.809 174.882 175.800 -0.183 0.000 1.285 212 F CA -0.430 57.294 58.000 -0.461 0.000 1.199 212 F CB 0.113 38.550 39.000 -0.938 0.000 1.558 212 F HN -0.330 nan 8.300 nan 0.000 0.583 213 C N 3.959 123.418 119.300 0.265 0.000 2.435 213 C HA 0.639 5.096 4.460 -0.005 0.000 0.333 213 C C -0.744 174.407 174.990 0.270 0.000 1.202 213 C CA -0.498 58.644 59.018 0.207 0.000 1.830 213 C CB 1.028 28.767 27.740 -0.002 0.000 2.326 213 C HN 0.863 nan 8.230 nan 0.000 0.507 214 W N 2.044 123.359 121.300 0.025 0.000 3.074 214 W HA 0.654 5.311 4.660 -0.005 0.000 0.332 214 W C -1.684 174.890 176.519 0.092 0.000 1.253 214 W CA -0.785 56.580 57.345 0.032 0.000 1.180 214 W CB 0.870 30.417 29.460 0.145 0.000 1.445 214 W HN 0.729 nan 8.180 nan 0.000 0.573 215 D N -0.322 120.219 120.400 0.234 0.000 2.867 215 D HA 0.497 5.134 4.640 -0.005 0.000 0.308 215 D C -0.584 175.877 176.300 0.268 0.000 1.202 215 D CA -0.423 53.630 54.000 0.088 0.000 1.035 215 D CB 1.186 42.074 40.800 0.147 0.000 1.427 215 D HN 0.283 nan 8.370 nan 0.000 0.570 216 T N -2.597 112.057 114.554 0.168 0.000 3.466 216 T HA 0.431 4.778 4.350 -0.005 0.000 0.297 216 T C -2.026 172.763 174.700 0.148 0.000 1.640 216 T CA -0.888 61.340 62.100 0.214 0.000 1.631 216 T CB 0.712 69.704 68.868 0.205 0.000 0.928 216 T HN 0.278 nan 8.240 nan 0.000 0.688 217 P HA 0.352 nan 4.420 nan 0.000 0.251 217 P C 0.535 177.892 177.300 0.095 0.000 1.223 217 P CA -0.139 63.020 63.100 0.098 0.000 0.796 217 P CB 0.051 31.803 31.700 0.086 0.000 1.068 218 A N 1.080 123.982 122.820 0.136 0.000 2.388 218 A HA 0.445 4.762 4.320 -0.005 0.000 0.257 218 A C 0.791 178.448 177.584 0.122 0.000 1.095 218 A CA -0.183 51.945 52.037 0.150 0.000 0.791 218 A CB 0.050 19.229 19.000 0.298 0.000 1.029 218 A HN 0.302 nan 8.150 nan 0.000 0.489 219 S N 1.768 117.522 115.700 0.090 0.000 2.593 219 S HA 0.200 4.667 4.470 -0.005 0.000 0.269 219 S C 1.198 175.828 174.600 0.051 0.000 1.334 219 S CA 0.045 58.281 58.200 0.059 0.000 1.015 219 S CB 0.746 63.968 63.200 0.037 0.000 0.912 219 S HN 0.829 nan 8.310 nan 0.000 0.541 220 R N 0.759 121.273 120.500 0.024 0.000 2.117 220 R HA -0.167 4.170 4.340 -0.005 0.000 0.243 220 R C 1.079 177.366 176.300 -0.022 0.000 1.143 220 R CA 2.176 58.274 56.100 -0.004 0.000 0.968 220 R CB -0.611 29.682 30.300 -0.013 0.000 0.863 220 R HN 0.794 nan 8.270 nan 0.000 0.444 221 D N 0.637 121.029 120.400 -0.014 0.000 2.104 221 D HA -0.172 4.466 4.640 -0.005 0.000 0.194 221 D C 1.437 177.718 176.300 -0.033 0.000 0.994 221 D CA 1.329 55.311 54.000 -0.030 0.000 0.830 221 D CB -0.376 40.412 40.800 -0.019 0.000 0.959 221 D HN 0.331 nan 8.370 nan 0.000 0.452 222 D N 0.631 121.040 120.400 0.015 0.000 2.104 222 D HA -0.109 4.528 4.640 -0.005 0.000 0.194 222 D C 2.389 178.727 176.300 0.063 0.000 0.994 222 D CA 0.559 54.601 54.000 0.069 0.000 0.830 222 D CB -0.305 40.582 40.800 0.145 0.000 0.959 222 D HN 0.093 nan 8.370 nan 0.000 0.452 223 V N 1.415 121.339 119.914 0.017 0.000 2.295 223 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 223 V C 2.326 178.255 176.094 -0.275 0.000 1.049 223 V CA 1.668 63.855 62.300 -0.187 0.000 1.024 223 V CB -0.475 31.253 31.823 -0.158 0.000 0.648 223 V HN 0.181 nan 8.190 nan 0.000 0.447 224 E N -0.540 119.548 120.200 -0.187 0.000 2.150 224 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 224 E C 2.305 178.748 176.600 -0.263 0.000 0.985 224 E CA 0.776 57.054 56.400 -0.203 0.000 0.814 224 E CB -0.073 29.545 29.700 -0.137 0.000 0.752 224 E HN 0.540 nan 8.360 nan 0.000 0.466 225 E N 0.674 120.714 120.200 -0.267 0.000 2.077 225 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 225 E C 2.059 178.162 176.600 -0.828 0.000 0.989 225 E CA 0.990 57.141 56.400 -0.416 0.000 0.800 225 E CB -0.188 29.349 29.700 -0.272 0.000 0.746 225 E HN 0.221 nan 8.360 nan 0.000 0.452 226 A N 1.298 123.766 122.820 -0.587 0.000 1.902 226 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 226 A C 2.227 179.511 177.584 -0.501 0.000 1.181 226 A CA 1.721 53.418 52.037 -0.567 0.000 0.623 226 A CB -0.473 18.417 19.000 -0.182 0.000 0.818 226 A HN 0.131 nan 8.150 nan 0.000 0.443 227 R N -0.502 119.743 120.500 -0.424 0.000 2.092 227 R HA -0.109 4.228 4.340 -0.005 0.000 0.231 227 R C 2.403 178.551 176.300 -0.254 0.000 1.119 227 R CA 1.395 57.310 56.100 -0.308 0.000 0.970 227 R CB -0.274 29.853 30.300 -0.289 0.000 0.864 227 R HN 0.560 nan 8.270 nan 0.000 0.440 228 R N -0.298 120.014 120.500 -0.313 0.000 2.117 228 R HA -0.206 4.131 4.340 -0.005 0.000 0.243 228 R C 1.765 177.994 176.300 -0.118 0.000 1.143 228 R CA 2.030 57.996 56.100 -0.223 0.000 0.968 228 R CB -0.453 29.706 30.300 -0.236 0.000 0.863 228 R HN 0.412 nan 8.270 nan 0.000 0.444 229 Y N 0.313 120.546 120.300 -0.111 0.000 2.181 229 Y HA -0.235 4.312 4.550 -0.005 0.000 0.288 229 Y C 2.324 178.163 175.900 -0.102 0.000 1.146 229 Y CA 0.741 58.769 58.100 -0.120 0.000 1.164 229 Y CB -0.159 38.221 38.460 -0.134 0.000 0.982 229 Y HN 0.066 nan 8.280 nan 0.000 0.515 230 L N -0.236 121.011 121.223 0.040 0.000 2.072 230 L HA -0.161 4.176 4.340 -0.005 0.000 0.205 230 L C 2.687 179.540 176.870 -0.027 0.000 1.079 230 L CA 1.003 55.842 54.840 -0.002 0.000 0.752 230 L CB -0.441 41.598 42.059 -0.034 0.000 0.906 230 L HN 0.164 nan 8.230 nan 0.000 0.436 231 R N 0.550 121.020 120.500 -0.049 0.000 2.091 231 R HA -0.239 4.098 4.340 -0.005 0.000 0.238 231 R C 2.473 178.754 176.300 -0.031 0.000 1.136 231 R CA 1.830 57.901 56.100 -0.048 0.000 0.959 231 R CB -0.178 30.083 30.300 -0.065 0.000 0.856 231 R HN 0.205 nan 8.270 nan 0.000 0.437 232 R N -0.059 120.429 120.500 -0.020 0.000 2.081 232 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 232 R C 2.124 178.412 176.300 -0.020 0.000 1.131 232 R CA 1.512 57.603 56.100 -0.015 0.000 0.960 232 R CB -0.355 29.942 30.300 -0.004 0.000 0.856 232 R HN 0.312 nan 8.270 nan 0.000 0.436 233 A N 0.691 123.499 122.820 -0.020 0.000 1.908 233 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 233 A C 2.273 179.844 177.584 -0.022 0.000 1.181 233 A CA 1.848 53.868 52.037 -0.027 0.000 0.627 233 A CB -0.722 18.263 19.000 -0.026 0.000 0.818 233 A HN 0.556 nan 8.150 nan 0.000 0.445 234 A N -0.910 121.898 122.820 -0.020 0.000 2.169 234 A HA 0.152 4.469 4.320 -0.005 0.000 0.212 234 A C 1.000 178.574 177.584 -0.016 0.000 1.153 234 A CA 0.593 52.620 52.037 -0.018 0.000 0.756 234 A CB -0.205 18.782 19.000 -0.022 0.000 0.813 234 A HN 0.615 nan 8.150 nan 0.000 0.471 235 E N 1.024 121.214 120.200 -0.017 0.000 2.229 235 E HA 0.227 4.574 4.350 -0.005 0.000 0.283 235 E C -0.156 176.438 176.600 -0.009 0.000 1.030 235 E CA -0.608 55.783 56.400 -0.014 0.000 0.836 235 E CB 0.464 30.155 29.700 -0.016 0.000 1.068 235 E HN 0.269 nan 8.360 nan 0.000 0.401 236 K N 5.670 126.066 120.400 -0.006 0.000 2.447 236 K HA 0.127 4.444 4.320 -0.005 0.000 0.281 236 K C -2.150 174.451 176.600 0.002 0.000 1.031 236 K CA -1.302 54.985 56.287 -0.001 0.000 1.019 236 K CB 0.333 32.834 32.500 0.000 0.000 0.918 236 K HN 0.332 nan 8.250 nan 0.000 0.476 237 P HA -0.073 nan 4.420 nan 0.000 0.265 237 P C -0.150 177.157 177.300 0.012 0.000 1.187 237 P CA 0.014 63.120 63.100 0.010 0.000 0.766 237 P CB 0.919 32.630 31.700 0.018 0.000 0.820 238 A N 2.756 125.582 122.820 0.010 0.000 1.858 238 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 238 A C 0.955 178.549 177.584 0.017 0.000 1.190 238 A CA 1.697 53.740 52.037 0.010 0.000 0.617 238 A CB -0.473 18.532 19.000 0.007 0.000 0.827 238 A HN 0.535 nan 8.150 nan 0.000 0.443 239 K N -0.704 119.709 120.400 0.021 0.000 2.535 239 K HA 0.586 4.903 4.320 -0.005 0.000 0.250 239 K C -1.218 175.407 176.600 0.041 0.000 0.948 239 K CA -0.396 55.909 56.287 0.030 0.000 0.796 239 K CB 1.073 33.587 32.500 0.023 0.000 1.216 239 K HN 0.220 nan 8.250 nan 0.000 0.432 240 L N 5.962 127.221 121.223 0.060 0.000 2.397 240 L HA 0.219 4.556 4.340 -0.005 0.000 0.271 240 L C 1.087 178.015 176.870 0.096 0.000 1.148 240 L CA -0.330 54.561 54.840 0.084 0.000 0.825 240 L CB 0.622 42.745 42.059 0.107 0.000 1.117 240 L HN 0.740 nan 8.230 nan 0.000 0.456 241 L N 2.326 123.608 121.223 0.099 0.000 2.291 241 L HA -0.217 4.120 4.340 -0.005 0.000 0.214 241 L C 2.013 178.938 176.870 0.092 0.000 1.120 241 L CA 0.906 55.792 54.840 0.077 0.000 0.799 241 L CB -0.373 41.728 42.059 0.071 0.000 0.925 241 L HN 0.644 nan 8.230 nan 0.000 0.446 242 Y N 1.421 121.745 120.300 0.040 0.000 2.165 242 Y HA -0.316 4.231 4.550 -0.005 0.000 0.286 242 Y C 2.362 178.282 175.900 0.033 0.000 1.155 242 Y CA 1.920 60.049 58.100 0.048 0.000 1.164 242 Y CB -0.104 38.390 38.460 0.057 0.000 0.978 242 Y HN 0.230 nan 8.280 nan 0.000 0.513 243 E N 0.268 120.513 120.200 0.075 0.000 2.097 243 E HA -0.152 4.195 4.350 -0.005 0.000 0.196 243 E C 0.385 176.916 176.600 -0.114 0.000 1.000 243 E CA 1.324 57.726 56.400 0.002 0.000 0.804 243 E CB -0.062 29.684 29.700 0.077 0.000 0.740 243 E HN 0.526 nan 8.360 nan 0.000 0.454 244 E N 0.000 120.146 120.200 -0.090 0.000 2.725 244 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 244 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 244 E CB 0.000 29.597 29.700 -0.171 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440