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 3a2v_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL 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 0.000 177.231 177.300 -0.115 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 2 P CB 0.000 31.656 31.700 -0.074 0.000 0.726 3 G N -0.383 108.334 108.800 -0.138 0.000 2.768 3 G HA2 0.497 4.458 3.960 0.001 0.000 0.297 3 G HA3 0.497 4.458 3.960 0.001 0.000 0.297 3 G C -1.493 173.334 174.900 -0.121 0.000 1.430 3 G CA -0.363 44.643 45.100 -0.158 0.000 1.030 3 G HN 0.041 nan 8.290 nan 0.000 0.553 4 S N 0.505 116.160 115.700 -0.074 0.000 2.480 4 S HA 0.781 5.251 4.470 0.001 0.000 0.286 4 S C 0.140 174.737 174.600 -0.005 0.000 1.180 4 S CA -0.661 57.516 58.200 -0.037 0.000 1.075 4 S CB 0.191 63.377 63.200 -0.024 0.000 0.996 4 S HN 1.017 nan 8.310 nan 0.000 0.487 5 I N 1.690 122.277 120.570 0.028 0.000 2.934 5 I HA 0.701 4.871 4.170 0.001 0.000 0.306 5 I C -2.835 173.355 176.117 0.122 0.000 1.110 5 I CA -2.949 58.423 61.300 0.119 0.000 1.019 5 I CB 1.486 39.595 38.000 0.182 0.000 1.227 5 I HN 0.351 nan 8.210 nan 0.000 0.434 6 P HA 0.306 nan 4.420 nan 0.000 0.269 6 P C -1.108 176.297 177.300 0.174 0.000 1.217 6 P CA 0.001 63.172 63.100 0.118 0.000 0.783 6 P CB 0.457 32.215 31.700 0.098 0.000 0.898 7 L N 1.306 122.598 121.223 0.115 0.000 2.333 7 L HA 0.474 4.815 4.340 0.001 0.000 0.269 7 L C 0.433 177.364 176.870 0.102 0.000 1.010 7 L CA -1.264 53.641 54.840 0.108 0.000 0.818 7 L CB 1.165 43.264 42.059 0.065 0.000 1.306 7 L HN 0.255 nan 8.230 nan 0.000 0.430 8 I N 1.820 122.445 120.570 0.091 0.000 2.752 8 I HA -0.003 4.167 4.170 0.001 0.000 0.289 8 I C 1.319 177.462 176.117 0.042 0.000 1.197 8 I CA 1.469 62.809 61.300 0.066 0.000 1.432 8 I CB 0.278 38.309 38.000 0.051 0.000 1.359 8 I HN 0.983 nan 8.210 nan 0.000 0.571 9 G N 4.077 112.893 108.800 0.028 0.000 2.217 9 G HA2 -0.228 3.733 3.960 0.001 0.000 0.246 9 G HA3 -0.228 3.733 3.960 0.001 0.000 0.246 9 G C 0.168 175.076 174.900 0.014 0.000 0.990 9 G CA -0.326 44.782 45.100 0.013 0.000 0.627 9 G HN 0.627 nan 8.290 nan 0.000 0.522 10 E N 0.391 120.608 120.200 0.028 0.000 2.313 10 E HA 0.456 4.806 4.350 0.001 0.000 0.272 10 E C 0.659 177.277 176.600 0.031 0.000 1.038 10 E CA -0.823 55.592 56.400 0.024 0.000 0.863 10 E CB 0.867 30.581 29.700 0.024 0.000 1.060 10 E HN 0.314 nan 8.360 nan 0.000 0.402 11 R N 2.160 122.676 120.500 0.028 0.000 2.570 11 R HA 0.006 4.347 4.340 0.001 0.000 0.277 11 R C -0.426 175.923 176.300 0.082 0.000 1.039 11 R CA -0.213 55.920 56.100 0.057 0.000 1.065 11 R CB 0.256 30.585 30.300 0.049 0.000 0.964 11 R HN 0.415 nan 8.270 nan 0.000 0.428 12 F N 6.791 126.738 119.950 -0.006 0.000 2.623 12 F HA 0.069 4.596 4.527 0.001 0.000 0.383 12 F C -1.704 174.100 175.800 0.007 0.000 1.077 12 F CA -1.252 56.746 58.000 -0.002 0.000 1.268 12 F CB 0.402 39.438 39.000 0.059 0.000 1.053 12 F HN 0.512 nan 8.300 nan 0.000 0.571 13 P HA -0.082 nan 4.420 nan 0.000 0.261 13 P C -0.957 176.256 177.300 -0.145 0.000 1.183 13 P CA 0.218 63.100 63.100 -0.365 0.000 0.761 13 P CB 0.359 31.758 31.700 -0.502 0.000 0.785 14 E N 4.418 124.607 120.200 -0.019 0.000 2.324 14 E HA 0.291 4.641 4.350 0.001 0.000 0.271 14 E C -0.385 176.233 176.600 0.030 0.000 1.028 14 E CA -0.127 56.306 56.400 0.055 0.000 0.890 14 E CB 0.114 29.840 29.700 0.043 0.000 1.004 14 E HN 0.372 nan 8.360 nan 0.000 0.431 15 M N 1.784 121.426 119.600 0.069 0.000 2.471 15 M HA 0.396 4.876 4.480 0.001 0.000 0.284 15 M C -1.205 175.120 176.300 0.042 0.000 1.203 15 M CA -0.948 54.377 55.300 0.042 0.000 0.915 15 M CB 1.805 34.427 32.600 0.037 0.000 1.734 15 M HN 0.247 nan 8.290 nan 0.000 0.485 16 E N 2.092 122.301 120.200 0.016 0.000 2.227 16 E HA 0.626 4.976 4.350 0.001 0.000 0.282 16 E C -1.242 175.357 176.600 -0.003 0.000 1.015 16 E CA -0.822 55.578 56.400 -0.000 0.000 0.823 16 E CB 1.671 31.366 29.700 -0.007 0.000 1.081 16 E HN 0.634 nan 8.360 nan 0.000 0.396 17 V N 0.937 120.839 119.914 -0.019 0.000 2.789 17 V HA 0.550 4.670 4.120 0.001 0.000 0.311 17 V C -0.338 175.733 176.094 -0.038 0.000 1.073 17 V CA -0.820 61.469 62.300 -0.018 0.000 0.921 17 V CB 1.877 33.699 31.823 -0.002 0.000 1.009 17 V HN 0.576 nan 8.190 nan 0.000 0.426 18 T N 3.788 118.325 114.554 -0.029 0.000 2.744 18 T HA 0.621 4.972 4.350 0.001 0.000 0.291 18 T C 0.334 175.019 174.700 -0.026 0.000 0.957 18 T CA 0.242 62.319 62.100 -0.038 0.000 1.002 18 T CB 0.810 69.652 68.868 -0.044 0.000 0.919 18 T HN 1.242 nan 8.240 nan 0.000 0.468 19 T N -0.830 113.705 114.554 -0.032 0.000 2.940 19 T HA 0.377 4.727 4.350 0.001 0.000 0.288 19 T C 0.774 175.482 174.700 0.012 0.000 1.045 19 T CA -0.919 61.177 62.100 -0.007 0.000 1.018 19 T CB 1.373 70.207 68.868 -0.056 0.000 1.151 19 T HN 0.431 nan 8.240 nan 0.000 0.529 20 D N -1.116 119.317 120.400 0.055 0.000 2.378 20 D HA -0.068 4.572 4.640 0.001 0.000 0.227 20 D C 0.992 177.412 176.300 0.200 0.000 1.012 20 D CA 0.774 54.825 54.000 0.085 0.000 0.905 20 D CB -0.641 40.238 40.800 0.131 0.000 0.895 20 D HN 0.858 nan 8.370 nan 0.000 0.532 21 H N -1.029 118.032 119.070 -0.015 0.000 2.705 21 H HA 0.430 4.987 4.556 0.001 0.000 0.269 21 H C 0.946 176.249 175.328 -0.042 0.000 0.998 21 H CA -0.182 55.853 56.048 -0.022 0.000 1.193 21 H CB 1.061 30.816 29.762 -0.010 0.000 1.485 21 H HN 0.295 nan 8.280 nan 0.000 0.521 22 G N 0.517 109.352 108.800 0.059 0.000 2.343 22 G HA2 -0.108 3.853 3.960 0.001 0.000 0.465 22 G HA3 -0.108 3.853 3.960 0.001 0.000 0.465 22 G C -1.427 173.445 174.900 -0.048 0.000 1.282 22 G CA -0.794 44.303 45.100 -0.004 0.000 0.996 22 G HN 0.029 nan 8.290 nan 0.000 0.521 23 V N 1.246 121.125 119.914 -0.057 0.000 2.465 23 V HA 0.669 4.789 4.120 0.001 0.000 0.279 23 V C 0.960 176.983 176.094 -0.119 0.000 1.045 23 V CA 0.294 62.551 62.300 -0.072 0.000 0.938 23 V CB 0.692 32.488 31.823 -0.046 0.000 0.986 23 V HN 1.026 nan 8.190 nan 0.000 0.467 24 I N 1.409 121.883 120.570 -0.160 0.000 3.174 24 I HA 0.682 4.852 4.170 0.001 0.000 0.313 24 I C -0.766 175.271 176.117 -0.132 0.000 1.155 24 I CA -1.185 59.978 61.300 -0.228 0.000 0.977 24 I CB 2.351 40.008 38.000 -0.573 0.000 1.248 24 I HN 0.465 nan 8.210 nan 0.000 0.453 25 K N 3.527 123.872 120.400 -0.091 0.000 2.235 25 K HA 0.637 4.958 4.320 0.001 0.000 0.266 25 K C -1.583 175.005 176.600 -0.021 0.000 0.980 25 K CA -0.616 55.654 56.287 -0.028 0.000 0.849 25 K CB 1.394 33.895 32.500 0.001 0.000 1.098 25 K HN 0.671 nan 8.250 nan 0.000 0.445 26 L N 6.178 127.422 121.223 0.035 0.000 2.331 26 L HA 0.429 4.769 4.340 0.001 0.000 0.275 26 L C -1.549 175.462 176.870 0.235 0.000 1.022 26 L CA -2.087 52.804 54.840 0.086 0.000 0.812 26 L CB 1.864 44.006 42.059 0.139 0.000 1.257 26 L HN 0.601 nan 8.230 nan 0.000 0.435 27 P HA 0.020 nan 4.420 nan 0.000 0.249 27 P C 0.238 177.622 177.300 0.140 0.000 1.229 27 P CA 0.254 63.493 63.100 0.232 0.000 0.788 27 P CB 0.348 32.290 31.700 0.403 0.000 1.072 28 D N -0.184 120.270 120.400 0.091 0.000 2.149 28 D HA -0.228 4.412 4.640 0.001 0.000 0.194 28 D C 1.862 178.147 176.300 -0.025 0.000 1.001 28 D CA 1.365 55.391 54.000 0.043 0.000 0.849 28 D CB -1.149 39.669 40.800 0.030 0.000 0.939 28 D HN 0.324 nan 8.370 nan 0.000 0.449 29 H N -1.170 117.774 119.070 -0.209 0.000 2.390 29 H HA -0.187 4.369 4.556 0.000 0.000 0.298 29 H C 1.410 176.462 175.328 -0.460 0.000 1.106 29 H CA 1.755 57.561 56.048 -0.404 0.000 1.297 29 H CB -0.145 29.219 29.762 -0.664 0.000 1.375 29 H HN 0.324 nan 8.280 nan 0.000 0.509 30 Y N -1.943 118.305 120.300 -0.087 0.000 2.389 30 Y HA 0.014 4.565 4.550 0.001 0.000 0.292 30 Y C 2.625 178.536 175.900 0.019 0.000 1.117 30 Y CA 0.535 58.608 58.100 -0.044 0.000 1.195 30 Y CB 0.029 38.503 38.460 0.022 0.000 1.076 30 Y HN 0.013 nan 8.280 nan 0.000 0.548 31 V N 0.181 120.194 119.914 0.165 0.000 2.332 31 V HA -0.320 3.800 4.120 0.001 0.000 0.248 31 V C 2.326 178.450 176.094 0.050 0.000 1.055 31 V CA 2.362 64.727 62.300 0.109 0.000 1.038 31 V CB -0.987 30.889 31.823 0.090 0.000 0.651 31 V HN 0.572 nan 8.190 nan 0.000 0.450 32 S N -0.417 115.279 115.700 -0.006 0.000 2.481 32 S HA -0.172 4.299 4.470 0.001 0.000 0.231 32 S C 1.624 176.204 174.600 -0.033 0.000 0.996 32 S CA 0.952 59.133 58.200 -0.030 0.000 0.942 32 S CB -0.318 62.842 63.200 -0.066 0.000 0.768 32 S HN 0.750 nan 8.310 nan 0.000 0.520 33 Q N 0.480 120.261 119.800 -0.031 0.000 2.319 33 Q HA 0.325 4.665 4.340 0.001 0.000 0.202 33 Q C 1.162 177.202 176.000 0.068 0.000 0.896 33 Q CA 0.156 55.959 55.803 -0.001 0.000 0.942 33 Q CB 0.215 28.943 28.738 -0.018 0.000 1.083 33 Q HN 0.727 nan 8.270 nan 0.000 0.510 34 G N 1.869 110.723 108.800 0.090 0.000 2.179 34 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 34 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 34 G C -0.115 174.908 174.900 0.205 0.000 1.010 34 G CA 0.216 45.393 45.100 0.128 0.000 0.736 34 G HN 0.032 nan 8.290 nan 0.000 0.513 35 K N -0.755 119.789 120.400 0.241 0.000 2.138 35 K HA 0.452 4.772 4.320 0.001 0.000 0.263 35 K C 0.131 176.971 176.600 0.400 0.000 0.965 35 K CA -0.854 55.626 56.287 0.322 0.000 0.868 35 K CB 1.017 33.715 32.500 0.330 0.000 1.083 35 K HN 0.166 nan 8.250 nan 0.000 0.443 36 W N 2.791 124.145 121.300 0.091 0.000 2.129 36 W HA 0.280 4.940 4.660 0.001 0.000 0.349 36 W C 0.477 177.009 176.519 0.022 0.000 1.279 36 W CA -0.131 57.230 57.345 0.027 0.000 1.306 36 W CB 0.110 29.557 29.460 -0.022 0.000 1.140 36 W HN 0.475 nan 8.180 nan 0.000 0.613 37 F N -0.990 118.918 119.950 -0.069 0.000 2.613 37 F HA 0.752 5.280 4.527 0.001 0.000 0.310 37 F C -1.341 174.336 175.800 -0.204 0.000 1.085 37 F CA -1.716 56.088 58.000 -0.326 0.000 0.945 37 F CB 0.682 39.136 39.000 -0.909 0.000 1.298 37 F HN -0.084 nan 8.300 nan 0.000 0.455 38 V N 3.924 123.768 119.914 -0.118 0.000 2.328 38 V HA 0.353 4.473 4.120 0.001 0.000 0.278 38 V C -0.431 175.651 176.094 -0.021 0.000 1.021 38 V CA -0.596 61.629 62.300 -0.125 0.000 0.838 38 V CB 1.302 33.004 31.823 -0.202 0.000 0.999 38 V HN 0.830 nan 8.190 nan 0.000 0.447 39 L N 7.648 128.922 121.223 0.086 0.000 2.264 39 L HA 0.707 5.047 4.340 0.001 0.000 0.289 39 L C -0.689 176.322 176.870 0.235 0.000 1.044 39 L CA -0.320 54.608 54.840 0.146 0.000 0.807 39 L CB 0.610 42.791 42.059 0.204 0.000 1.192 39 L HN 0.678 nan 8.230 nan 0.000 0.425 40 F N 2.775 122.683 119.950 -0.069 0.000 2.577 40 F HA 0.856 5.384 4.527 0.000 0.000 0.318 40 F C -0.466 175.384 175.800 0.083 0.000 1.065 40 F CA -0.684 57.294 58.000 -0.037 0.000 0.929 40 F CB 1.506 40.370 39.000 -0.228 0.000 1.237 40 F HN 0.424 nan 8.300 nan 0.000 0.468 41 S N 1.074 116.894 115.700 0.201 0.000 2.607 41 S HA 0.725 5.195 4.470 0.001 0.000 0.303 41 S C -1.355 173.444 174.600 0.332 0.000 1.086 41 S CA -0.583 57.713 58.200 0.160 0.000 0.995 41 S CB 1.620 64.925 63.200 0.175 0.000 1.084 41 S HN 1.165 nan 8.310 nan 0.000 0.507 42 H N -0.909 118.280 119.070 0.198 0.000 2.930 42 H HA 0.489 5.045 4.556 0.001 0.000 0.371 42 H C -2.975 172.444 175.328 0.151 0.000 1.169 42 H CA -1.958 54.238 56.048 0.248 0.000 1.157 42 H CB 1.094 31.107 29.762 0.418 0.000 1.789 42 H HN 0.378 nan 8.280 nan 0.000 0.547 43 P HA 0.017 nan 4.420 nan 0.000 0.216 43 P C 0.123 177.346 177.300 -0.129 0.000 1.153 43 P CA 1.572 64.673 63.100 0.001 0.000 0.848 43 P CB 0.422 32.128 31.700 0.010 0.000 0.787 44 A N -0.662 122.058 122.820 -0.166 0.000 2.513 44 A HA 0.398 4.718 4.320 0.001 0.000 0.296 44 A C -1.214 176.160 177.584 -0.350 0.000 1.052 44 A CA -0.650 51.235 52.037 -0.254 0.000 0.714 44 A CB 0.671 19.431 19.000 -0.400 0.000 1.279 44 A HN -0.183 nan 8.150 nan 0.000 0.397 45 D N 0.565 120.622 120.400 -0.572 0.000 2.419 45 D HA 0.367 5.007 4.640 0.001 0.000 0.236 45 D C 0.427 176.085 176.300 -1.070 0.000 1.165 45 D CA 0.943 54.039 54.000 -1.507 0.000 0.882 45 D CB -0.213 40.030 40.800 -0.929 0.000 1.201 45 D HN 0.575 nan 8.370 nan 0.000 0.443 46 F N -1.857 117.197 119.950 -1.493 0.000 3.074 46 F HA -0.264 4.264 4.527 0.001 0.000 0.289 46 F C 0.636 176.198 175.800 -0.397 0.000 0.863 46 F CA 0.741 58.350 58.000 -0.651 0.000 1.121 46 F CB -2.007 36.714 39.000 -0.464 0.000 1.169 46 F HN 0.312 nan 8.300 nan 0.000 0.570 47 T N -3.050 111.362 114.554 -0.236 0.000 2.907 47 T HA 0.582 4.932 4.350 0.001 0.000 0.292 47 T C -1.497 173.224 174.700 0.034 0.000 1.043 47 T CA -1.538 60.511 62.100 -0.084 0.000 1.003 47 T CB 3.044 71.853 68.868 -0.097 0.000 1.084 47 T HN -0.205 nan 8.240 nan 0.000 0.483 48 P HA 0.003 nan 4.420 nan 0.000 0.217 48 P C 1.684 179.072 177.300 0.146 0.000 1.154 48 P CA 0.464 63.623 63.100 0.098 0.000 0.841 48 P CB -0.074 31.667 31.700 0.069 0.000 0.788 49 V N 0.599 120.594 119.914 0.134 0.000 2.358 49 V HA -0.239 3.881 4.120 0.001 0.000 0.246 49 V C 2.929 179.160 176.094 0.229 0.000 1.047 49 V CA 2.026 64.418 62.300 0.153 0.000 1.035 49 V CB -1.550 30.352 31.823 0.133 0.000 0.658 49 V HN 0.157 nan 8.190 nan 0.000 0.452 50 C N -0.298 119.169 119.300 0.279 0.000 2.398 50 C HA -0.204 4.257 4.460 0.001 0.000 0.276 50 C C 2.963 178.291 174.990 0.563 0.000 1.222 50 C CA 1.778 61.059 59.018 0.438 0.000 1.746 50 C CB -1.452 26.518 27.740 0.382 0.000 2.039 50 C HN 0.617 nan 8.230 nan 0.000 0.470 51 T N 1.036 115.889 114.554 0.498 0.000 2.708 51 T HA -0.191 4.159 4.350 0.001 0.000 0.266 51 T C 1.958 176.808 174.700 0.250 0.000 1.037 51 T CA 2.398 64.719 62.100 0.369 0.000 1.146 51 T CB -0.670 68.392 68.868 0.323 0.000 0.865 51 T HN 0.849 nan 8.240 nan 0.000 0.435 52 T N 0.895 115.581 114.554 0.221 0.000 2.788 52 T HA -0.095 4.255 4.350 0.001 0.000 0.268 52 T C 1.742 176.531 174.700 0.149 0.000 1.044 52 T CA 1.300 63.493 62.100 0.155 0.000 1.139 52 T CB -0.378 68.560 68.868 0.116 0.000 0.867 52 T HN 0.479 nan 8.240 nan 0.000 0.454 53 E N 0.229 120.556 120.200 0.212 0.000 2.072 53 E HA 0.001 4.352 4.350 0.001 0.000 0.191 53 E C 1.856 178.612 176.600 0.260 0.000 0.985 53 E CA 1.041 57.548 56.400 0.180 0.000 0.801 53 E CB -0.308 29.541 29.700 0.248 0.000 0.750 53 E HN 0.510 nan 8.360 nan 0.000 0.452 54 F N 0.624 120.711 119.950 0.229 0.000 2.126 54 F HA -0.217 4.310 4.527 0.001 0.000 0.299 54 F C 2.323 178.217 175.800 0.157 0.000 1.096 54 F CA 0.877 59.007 58.000 0.217 0.000 1.255 54 F CB -0.507 38.392 39.000 -0.167 0.000 0.997 54 F HN -0.117 nan 8.300 nan 0.000 0.479 55 V N -1.430 118.608 119.914 0.206 0.000 2.407 55 V HA -0.288 3.832 4.120 0.001 0.000 0.248 55 V C 2.489 178.643 176.094 0.100 0.000 1.055 55 V CA 1.983 64.354 62.300 0.118 0.000 1.049 55 V CB -0.860 31.012 31.823 0.082 0.000 0.662 55 V HN 0.390 nan 8.190 nan 0.000 0.455 56 S N -0.613 115.118 115.700 0.052 0.000 2.356 56 S HA -0.170 4.300 4.470 0.001 0.000 0.223 56 S C 1.888 176.450 174.600 -0.063 0.000 1.032 56 S CA 1.659 59.823 58.200 -0.061 0.000 1.005 56 S CB -0.415 62.666 63.200 -0.197 0.000 0.867 56 S HN 0.515 nan 8.310 nan 0.000 0.449 57 F N 1.808 121.721 119.950 -0.062 0.000 2.126 57 F HA -0.077 4.450 4.527 0.000 0.000 0.299 57 F C 2.640 178.552 175.800 0.187 0.000 1.096 57 F CA 1.076 59.031 58.000 -0.074 0.000 1.255 57 F CB -0.607 38.151 39.000 -0.404 0.000 0.997 57 F HN 0.294 nan 8.300 nan 0.000 0.479 58 A N -0.070 123.029 122.820 0.465 0.000 1.902 58 A HA -0.259 4.062 4.320 0.001 0.000 0.217 58 A C 2.080 179.823 177.584 0.266 0.000 1.181 58 A CA 1.929 54.190 52.037 0.374 0.000 0.623 58 A CB -0.708 18.406 19.000 0.190 0.000 0.818 58 A HN 0.288 nan 8.150 nan 0.000 0.443 59 R N 0.067 120.669 120.500 0.170 0.000 2.105 59 R HA -0.051 4.289 4.340 0.001 0.000 0.239 59 R C 1.744 178.121 176.300 0.127 0.000 1.135 59 R CA 1.816 57.984 56.100 0.112 0.000 0.967 59 R CB -0.382 29.945 30.300 0.046 0.000 0.861 59 R HN 0.497 nan 8.270 nan 0.000 0.442 60 R N -1.065 119.525 120.500 0.150 0.000 2.334 60 R HA 0.041 4.382 4.340 0.001 0.000 0.220 60 R C 1.150 177.615 176.300 0.276 0.000 0.917 60 R CA 0.200 56.362 56.100 0.103 0.000 1.073 60 R CB -0.144 30.148 30.300 -0.013 0.000 1.056 60 R HN 0.274 nan 8.270 nan 0.000 0.506 61 Y N 1.953 122.398 120.300 0.242 0.000 2.128 61 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 61 Y C 1.627 177.653 175.900 0.208 0.000 1.154 61 Y CA 1.810 60.076 58.100 0.277 0.000 1.149 61 Y CB 0.124 38.744 38.460 0.266 0.000 0.976 61 Y HN 0.051 nan 8.280 nan 0.000 0.505 62 E N -0.208 120.060 120.200 0.113 0.000 2.110 62 E HA -0.221 4.129 4.350 0.001 0.000 0.193 62 E C 1.760 178.323 176.600 -0.061 0.000 0.988 62 E CA 1.303 57.694 56.400 -0.014 0.000 0.804 62 E CB -0.153 29.594 29.700 0.079 0.000 0.745 62 E HN 0.548 nan 8.360 nan 0.000 0.458 63 D N 0.078 120.444 120.400 -0.057 0.000 2.097 63 D HA -0.140 4.500 4.640 0.001 0.000 0.195 63 D C 1.683 177.852 176.300 -0.218 0.000 0.989 63 D CA 0.960 54.876 54.000 -0.139 0.000 0.827 63 D CB -0.337 40.319 40.800 -0.241 0.000 0.966 63 D HN 0.133 nan 8.370 nan 0.000 0.456 64 F N 1.092 120.939 119.950 -0.172 0.000 2.134 64 F HA -0.152 4.375 4.527 0.000 0.000 0.299 64 F C 2.658 178.343 175.800 -0.192 0.000 1.097 64 F CA 0.810 58.700 58.000 -0.183 0.000 1.264 64 F CB -0.062 38.836 39.000 -0.171 0.000 1.001 64 F HN -0.122 nan 8.300 nan 0.000 0.479 65 Q N 0.078 119.817 119.800 -0.101 0.000 2.135 65 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 65 Q C 2.261 178.220 176.000 -0.068 0.000 0.981 65 Q CA 1.335 57.045 55.803 -0.155 0.000 0.856 65 Q CB -0.523 28.026 28.738 -0.314 0.000 0.902 65 Q HN 0.387 nan 8.270 nan 0.000 0.425 66 R N 0.319 120.780 120.500 -0.064 0.000 2.148 66 R HA -0.011 4.329 4.340 0.001 0.000 0.227 66 R C 1.909 178.184 176.300 -0.041 0.000 1.103 66 R CA 0.517 56.594 56.100 -0.038 0.000 0.983 66 R CB 0.013 30.297 30.300 -0.027 0.000 0.874 66 R HN 0.182 nan 8.270 nan 0.000 0.451 67 L N -0.570 120.619 121.223 -0.055 0.000 2.591 67 L HA 0.244 4.584 4.340 0.001 0.000 0.228 67 L C 0.917 177.729 176.870 -0.097 0.000 1.133 67 L CA 0.393 55.179 54.840 -0.089 0.000 0.880 67 L CB 0.186 42.172 42.059 -0.122 0.000 1.033 67 L HN 0.467 nan 8.230 nan 0.000 0.450 68 G N 0.934 109.716 108.800 -0.030 0.000 2.225 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.264 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.264 68 G C -0.145 174.801 174.900 0.077 0.000 1.060 68 G CA 0.052 45.167 45.100 0.025 0.000 0.833 68 G HN 0.137 nan 8.290 nan 0.000 0.498 69 V N 0.636 120.593 119.914 0.073 0.000 2.409 69 V HA 0.461 4.582 4.120 0.001 0.000 0.291 69 V C -0.139 175.997 176.094 0.070 0.000 1.020 69 V CA -1.130 61.246 62.300 0.127 0.000 0.848 69 V CB 1.780 33.711 31.823 0.180 0.000 0.990 69 V HN 0.272 nan 8.190 nan 0.000 0.430 70 D N 3.462 123.888 120.400 0.043 0.000 2.312 70 D HA 0.608 5.248 4.640 0.001 0.000 0.248 70 D C -0.450 175.742 176.300 -0.181 0.000 1.086 70 D CA -0.109 53.883 54.000 -0.013 0.000 0.948 70 D CB 2.054 42.890 40.800 0.060 0.000 1.162 70 D HN 0.305 nan 8.370 nan 0.000 0.446 71 L N 1.711 122.817 121.223 -0.196 0.000 2.346 71 L HA 0.601 4.942 4.340 0.001 0.000 0.276 71 L C -0.332 176.387 176.870 -0.252 0.000 1.006 71 L CA -0.765 53.817 54.840 -0.431 0.000 0.817 71 L CB 2.168 43.689 42.059 -0.897 0.000 1.272 71 L HN 0.205 nan 8.230 nan 0.000 0.421 72 I N 1.229 121.649 120.570 -0.249 0.000 2.610 72 I HA 0.602 4.772 4.170 0.001 0.000 0.289 72 I C -0.113 175.784 176.117 -0.366 0.000 1.163 72 I CA -0.174 61.034 61.300 -0.154 0.000 1.044 72 I CB 1.908 39.849 38.000 -0.098 0.000 1.251 72 I HN 0.626 nan 8.210 nan 0.000 0.424 73 G N 6.995 115.564 108.800 -0.385 0.000 2.522 73 G HA2 0.651 4.611 3.960 0.001 0.000 0.304 73 G HA3 0.651 4.611 3.960 0.001 0.000 0.304 73 G C -1.475 173.272 174.900 -0.256 0.000 1.210 73 G CA -0.529 44.142 45.100 -0.715 0.000 0.960 73 G HN 0.527 nan 8.290 nan 0.000 0.497 74 L N 0.368 121.506 121.223 -0.142 0.000 2.565 74 L HA 0.660 5.000 4.340 0.001 0.000 0.261 74 L C -0.670 176.165 176.870 -0.058 0.000 0.932 74 L CA -0.442 54.383 54.840 -0.025 0.000 0.878 74 L CB 1.277 43.340 42.059 0.007 0.000 1.333 74 L HN 1.001 nan 8.230 nan 0.000 0.409 75 S N 2.479 118.150 115.700 -0.048 0.000 2.671 75 S HA 0.537 5.007 4.470 0.001 0.000 0.277 75 S C 0.533 175.133 174.600 0.001 0.000 1.165 75 S CA -0.025 58.071 58.200 -0.175 0.000 0.822 75 S CB 1.557 64.418 63.200 -0.565 0.000 1.150 75 S HN 1.054 nan 8.310 nan 0.000 0.479 76 V N -1.393 118.514 119.914 -0.013 0.000 3.630 76 V HA 0.263 4.384 4.120 0.001 0.000 0.273 76 V C 0.073 176.156 176.094 -0.018 0.000 1.248 76 V CA 0.122 62.414 62.300 -0.012 0.000 1.170 76 V CB -1.503 30.288 31.823 -0.054 0.000 0.899 76 V HN 0.705 nan 8.190 nan 0.000 0.457 77 D N 2.071 122.469 120.400 -0.003 0.000 2.358 77 D HA 0.292 4.932 4.640 0.001 0.000 0.244 77 D C 0.674 176.807 176.300 -0.278 0.000 1.163 77 D CA 0.666 54.619 54.000 -0.078 0.000 0.945 77 D CB 1.675 42.455 40.800 -0.034 0.000 1.152 77 D HN 0.560 nan 8.370 nan 0.000 0.451 78 S N -0.953 114.599 115.700 -0.247 0.000 2.624 78 S HA 0.095 4.565 4.470 0.001 0.000 0.263 78 S C 1.567 175.829 174.600 -0.564 0.000 1.287 78 S CA -0.542 57.497 58.200 -0.268 0.000 0.990 78 S CB 1.169 64.386 63.200 0.028 0.000 0.950 78 S HN 0.364 nan 8.310 nan 0.000 0.561 79 V N -1.043 118.553 119.914 -0.530 0.000 2.490 79 V HA -0.093 4.027 4.120 0.001 0.000 0.250 79 V C 1.815 177.682 176.094 -0.379 0.000 1.061 79 V CA 1.514 63.518 62.300 -0.493 0.000 1.064 79 V CB -1.671 29.846 31.823 -0.509 0.000 0.670 79 V HN 0.812 nan 8.190 nan 0.000 0.461 80 F N 1.392 121.320 119.950 -0.037 0.000 2.146 80 F HA -0.065 4.463 4.527 0.001 0.000 0.298 80 F C 3.050 178.897 175.800 0.078 0.000 1.096 80 F CA 1.775 59.792 58.000 0.028 0.000 1.275 80 F CB -0.960 38.048 39.000 0.014 0.000 1.008 80 F HN 0.208 nan 8.300 nan 0.000 0.480 81 S N -0.428 115.393 115.700 0.202 0.000 2.359 81 S HA -0.250 4.220 4.470 0.001 0.000 0.224 81 S C 1.865 176.640 174.600 0.292 0.000 1.035 81 S CA 1.834 60.173 58.200 0.232 0.000 1.018 81 S CB -0.709 62.559 63.200 0.112 0.000 0.876 81 S HN 0.513 nan 8.310 nan 0.000 0.448 82 H N 0.373 119.520 119.070 0.127 0.000 2.319 82 H HA -0.060 4.497 4.556 0.001 0.000 0.297 82 H C 2.200 177.608 175.328 0.133 0.000 1.097 82 H CA 1.757 57.882 56.048 0.127 0.000 1.285 82 H CB -0.220 29.576 29.762 0.057 0.000 1.368 82 H HN 0.392 nan 8.280 nan 0.000 0.495 83 I N 0.809 121.524 120.570 0.241 0.000 2.226 83 I HA -0.239 3.932 4.170 0.001 0.000 0.245 83 I C 2.213 178.463 176.117 0.222 0.000 1.100 83 I CA 0.921 62.331 61.300 0.183 0.000 1.374 83 I CB -0.133 37.955 38.000 0.147 0.000 1.057 83 I HN 0.161 nan 8.210 nan 0.000 0.413 84 K N 0.009 120.593 120.400 0.307 0.000 2.057 84 K HA -0.224 4.096 4.320 0.001 0.000 0.207 84 K C 1.783 178.676 176.600 0.489 0.000 1.049 84 K CA 1.330 57.861 56.287 0.407 0.000 0.931 84 K CB -0.702 32.086 32.500 0.480 0.000 0.714 84 K HN 0.405 nan 8.250 nan 0.000 0.440 85 W N 2.627 123.949 121.300 0.037 0.000 2.358 85 W HA -0.140 4.520 4.660 0.000 0.000 0.303 85 W C 1.771 178.205 176.519 -0.143 0.000 1.208 85 W CA 1.396 58.458 57.345 -0.472 0.000 1.274 85 W CB -0.212 28.783 29.460 -0.774 0.000 1.138 85 W HN 0.020 nan 8.180 nan 0.000 0.515 86 K N -0.129 120.245 120.400 -0.044 0.000 2.097 86 K HA -0.193 4.127 4.320 0.001 0.000 0.206 86 K C 1.940 178.524 176.600 -0.028 0.000 1.049 86 K CA 1.788 57.978 56.287 -0.162 0.000 0.933 86 K CB -0.361 32.068 32.500 -0.119 0.000 0.717 86 K HN 0.216 nan 8.250 nan 0.000 0.442 87 E N -0.256 120.002 120.200 0.097 0.000 2.077 87 E HA -0.228 4.123 4.350 0.001 0.000 0.193 87 E C 1.724 178.433 176.600 0.182 0.000 0.989 87 E CA 1.197 57.673 56.400 0.128 0.000 0.800 87 E CB -0.125 29.687 29.700 0.186 0.000 0.746 87 E HN 0.393 nan 8.360 nan 0.000 0.452 88 W N 1.350 122.731 121.300 0.135 0.000 2.355 88 W HA -0.177 4.484 4.660 0.001 0.000 0.309 88 W C 1.891 178.488 176.519 0.131 0.000 1.206 88 W CA 1.497 58.982 57.345 0.234 0.000 1.284 88 W CB -0.201 29.445 29.460 0.311 0.000 1.145 88 W HN -0.045 nan 8.180 nan 0.000 0.502 89 I N 0.344 121.051 120.570 0.229 0.000 2.226 89 I HA -0.316 3.854 4.170 0.001 0.000 0.245 89 I C 2.416 178.462 176.117 -0.117 0.000 1.100 89 I CA 2.061 63.376 61.300 0.025 0.000 1.374 89 I CB -0.756 37.137 38.000 -0.180 0.000 1.057 89 I HN 0.120 nan 8.210 nan 0.000 0.413 90 E N 1.186 121.325 120.200 -0.103 0.000 2.106 90 E HA -0.267 4.084 4.350 0.001 0.000 0.192 90 E C 2.375 178.880 176.600 -0.159 0.000 0.984 90 E CA 1.066 57.398 56.400 -0.113 0.000 0.806 90 E CB 0.024 29.674 29.700 -0.083 0.000 0.750 90 E HN 0.295 nan 8.360 nan 0.000 0.458 91 R N -0.774 119.606 120.500 -0.199 0.000 2.062 91 R HA -0.100 4.240 4.340 0.001 0.000 0.229 91 R C 2.074 178.059 176.300 -0.526 0.000 1.128 91 R CA 1.625 57.526 56.100 -0.332 0.000 0.960 91 R CB -0.066 30.031 30.300 -0.339 0.000 0.855 91 R HN 0.367 nan 8.270 nan 0.000 0.432 92 H N -1.188 117.531 119.070 -0.584 0.000 2.582 92 H HA 0.126 4.682 4.556 0.001 0.000 0.269 92 H C 1.666 176.749 175.328 -0.409 0.000 0.962 92 H CA 0.976 56.635 56.048 -0.648 0.000 1.230 92 H CB 0.700 29.658 29.762 -1.341 0.000 1.445 92 H HN 0.249 nan 8.280 nan 0.000 0.528 93 I N -0.986 119.445 120.570 -0.231 0.000 4.139 93 I HA 0.135 4.305 4.170 0.001 0.000 0.320 93 I C 1.373 177.439 176.117 -0.085 0.000 1.290 93 I CA 0.557 61.797 61.300 -0.099 0.000 1.253 93 I CB 0.947 38.932 38.000 -0.024 0.000 1.122 93 I HN 0.236 nan 8.210 nan 0.000 0.421 94 G N 2.001 110.732 108.800 -0.115 0.000 2.136 94 G HA2 -0.198 3.762 3.960 0.001 0.000 0.242 94 G HA3 -0.198 3.762 3.960 0.001 0.000 0.242 94 G C 0.001 174.862 174.900 -0.064 0.000 0.989 94 G CA -0.027 45.019 45.100 -0.090 0.000 0.682 94 G HN 0.159 nan 8.290 nan 0.000 0.522 95 V N 0.620 120.494 119.914 -0.067 0.000 2.448 95 V HA 0.586 4.707 4.120 0.001 0.000 0.295 95 V C 0.672 176.718 176.094 -0.080 0.000 1.025 95 V CA -0.936 61.332 62.300 -0.053 0.000 0.859 95 V CB 1.749 33.555 31.823 -0.028 0.000 0.988 95 V HN 0.411 nan 8.190 nan 0.000 0.431 96 R N 4.695 125.147 120.500 -0.079 0.000 2.254 96 R HA 0.458 4.799 4.340 0.001 0.000 0.318 96 R C -0.826 175.384 176.300 -0.150 0.000 1.031 96 R CA -0.719 55.316 56.100 -0.109 0.000 0.905 96 R CB 0.746 30.991 30.300 -0.092 0.000 1.050 96 R HN 0.521 nan 8.270 nan 0.000 0.456 97 I N 8.271 128.709 120.570 -0.220 0.000 2.322 97 I HA 0.153 4.323 4.170 0.001 0.000 0.292 97 I C -1.388 174.493 176.117 -0.393 0.000 1.060 97 I CA -2.585 58.492 61.300 -0.372 0.000 1.309 97 I CB 1.077 38.788 38.000 -0.483 0.000 1.415 97 I HN 0.596 nan 8.210 nan 0.000 0.492 98 P HA 0.038 nan 4.420 nan 0.000 0.245 98 P C -0.014 177.249 177.300 -0.061 0.000 1.203 98 P CA 0.452 63.379 63.100 -0.290 0.000 0.792 98 P CB 0.154 31.476 31.700 -0.631 0.000 0.997 99 F N 0.334 120.267 119.950 -0.028 0.000 2.440 99 F HA 0.800 5.327 4.527 0.001 0.000 0.328 99 F C -2.680 172.965 175.800 -0.258 0.000 1.070 99 F CA -3.812 54.181 58.000 -0.010 0.000 1.011 99 F CB -0.400 38.627 39.000 0.044 0.000 1.226 99 F HN -0.326 nan 8.300 nan 0.000 0.491 100 P HA 0.342 nan 4.420 nan 0.000 0.274 100 P C -0.801 176.412 177.300 -0.146 0.000 1.237 100 P CA -0.082 62.647 63.100 -0.618 0.000 0.793 100 P CB 1.656 33.079 31.700 -0.463 0.000 0.977 101 I N 1.748 122.226 120.570 -0.153 0.000 2.466 101 I HA 0.355 4.526 4.170 0.001 0.000 0.289 101 I C 0.585 176.693 176.117 -0.015 0.000 1.026 101 I CA -1.170 60.061 61.300 -0.116 0.000 1.078 101 I CB 1.662 39.423 38.000 -0.397 0.000 1.249 101 I HN 0.148 nan 8.210 nan 0.000 0.429 102 I N 4.921 125.498 120.570 0.012 0.000 2.618 102 I HA 0.193 4.363 4.170 0.001 0.000 0.284 102 I C 0.737 177.007 176.117 0.254 0.000 1.146 102 I CA 0.222 61.570 61.300 0.080 0.000 1.425 102 I CB 0.831 38.853 38.000 0.036 0.000 1.383 102 I HN 0.653 nan 8.210 nan 0.000 0.562 103 A N 4.650 127.578 122.820 0.180 0.000 2.249 103 A HA 0.366 4.687 4.320 0.001 0.000 0.314 103 A C -0.218 177.374 177.584 0.012 0.000 1.290 103 A CA -0.323 51.757 52.037 0.071 0.000 0.893 103 A CB 0.320 19.229 19.000 -0.153 0.000 1.165 103 A HN 0.736 nan 8.150 nan 0.000 0.530 104 D N 3.120 123.530 120.400 0.016 0.000 2.963 104 D HA 0.255 4.896 4.640 0.001 0.000 0.361 104 D C -2.535 173.755 176.300 -0.016 0.000 1.317 104 D CA -1.543 52.459 54.000 0.004 0.000 0.832 104 D CB 0.695 41.509 40.800 0.022 0.000 1.135 104 D HN 0.300 nan 8.370 nan 0.000 0.476 105 P HA 0.113 nan 4.420 nan 0.000 0.271 105 P C 0.127 177.410 177.300 -0.028 0.000 1.220 105 P CA 0.287 63.367 63.100 -0.034 0.000 0.768 105 P CB 1.621 33.302 31.700 -0.030 0.000 0.848 106 Q N 2.255 122.033 119.800 -0.035 0.000 4.421 106 Q HA -0.131 4.210 4.340 0.001 0.000 0.222 106 Q C 1.164 177.148 176.000 -0.028 0.000 0.800 106 Q CA 1.569 57.354 55.803 -0.029 0.000 0.996 106 Q CB -2.469 26.258 28.738 -0.019 0.000 0.725 106 Q HN 0.904 nan 8.270 nan 0.000 1.098 107 G N 0.027 108.812 108.800 -0.025 0.000 2.179 107 G HA2 -0.381 3.579 3.960 0.001 0.000 0.257 107 G HA3 -0.381 3.579 3.960 0.001 0.000 0.257 107 G C 0.782 175.681 174.900 -0.002 0.000 1.010 107 G CA 1.668 46.761 45.100 -0.013 0.000 0.736 107 G HN 0.399 nan 8.290 nan 0.000 0.513 108 T N -0.063 114.488 114.554 -0.005 0.000 2.652 108 T HA -0.152 4.198 4.350 0.001 0.000 0.267 108 T C 2.584 177.284 174.700 -0.000 0.000 1.039 108 T CA 1.888 63.985 62.100 -0.005 0.000 1.153 108 T CB -0.203 68.661 68.868 -0.007 0.000 0.863 108 T HN 0.357 nan 8.240 nan 0.000 0.428 109 V N 1.783 121.702 119.914 0.008 0.000 2.307 109 V HA -0.128 3.993 4.120 0.001 0.000 0.245 109 V C 2.945 179.057 176.094 0.030 0.000 1.045 109 V CA 1.526 63.834 62.300 0.015 0.000 1.024 109 V CB -1.380 30.464 31.823 0.035 0.000 0.651 109 V HN 0.536 nan 8.190 nan 0.000 0.449 110 A N 0.003 122.852 122.820 0.049 0.000 1.892 110 A HA -0.323 3.997 4.320 0.001 0.000 0.218 110 A C 2.404 180.038 177.584 0.083 0.000 1.188 110 A CA 2.467 54.554 52.037 0.084 0.000 0.631 110 A CB -0.624 18.418 19.000 0.069 0.000 0.822 110 A HN 0.480 nan 8.150 nan 0.000 0.447 111 R N -1.235 119.291 120.500 0.043 0.000 2.073 111 R HA -0.138 4.202 4.340 0.001 0.000 0.234 111 R C 2.482 178.794 176.300 0.019 0.000 1.134 111 R CA 1.749 57.867 56.100 0.030 0.000 0.952 111 R CB -0.207 30.098 30.300 0.008 0.000 0.850 111 R HN 0.499 nan 8.270 nan 0.000 0.433 112 R N 0.304 120.801 120.500 -0.005 0.000 2.120 112 R HA -0.047 4.293 4.340 0.001 0.000 0.234 112 R C 1.630 177.899 176.300 -0.051 0.000 1.123 112 R CA 1.288 57.361 56.100 -0.045 0.000 0.975 112 R CB -0.088 30.163 30.300 -0.082 0.000 0.866 112 R HN 0.239 nan 8.270 nan 0.000 0.446 113 L N -0.805 120.416 121.223 -0.004 0.000 2.592 113 L HA 0.296 4.636 4.340 0.001 0.000 0.227 113 L C 0.871 177.924 176.870 0.305 0.000 1.127 113 L CA 0.309 55.191 54.840 0.070 0.000 0.884 113 L CB 0.167 42.237 42.059 0.018 0.000 1.065 113 L HN 0.519 nan 8.230 nan 0.000 0.457 114 G N 0.997 109.912 108.800 0.192 0.000 2.246 114 G HA2 -0.283 3.678 3.960 0.001 0.000 0.273 114 G HA3 -0.283 3.678 3.960 0.001 0.000 0.273 114 G C 0.560 175.641 174.900 0.302 0.000 1.055 114 G CA 0.182 45.389 45.100 0.178 0.000 0.851 114 G HN 0.373 nan 8.290 nan 0.000 0.500 115 L N -1.005 120.410 121.223 0.321 0.000 2.592 115 L HA 0.335 4.676 4.340 0.001 0.000 0.227 115 L C 1.132 178.190 176.870 0.314 0.000 1.127 115 L CA 0.109 55.169 54.840 0.366 0.000 0.884 115 L CB 0.141 42.392 42.059 0.321 0.000 1.065 115 L HN 0.249 nan 8.230 nan 0.000 0.457 116 L N -0.018 121.363 121.223 0.263 0.000 2.264 116 L HA 0.322 4.663 4.340 0.001 0.000 0.287 116 L C 0.258 177.266 176.870 0.230 0.000 1.039 116 L CA -0.197 54.763 54.840 0.200 0.000 0.829 116 L CB 0.423 42.538 42.059 0.093 0.000 1.211 116 L HN 0.130 nan 8.230 nan 0.000 0.427 117 H N 1.281 120.365 119.070 0.025 0.000 2.889 117 H HA 0.361 4.918 4.556 0.001 0.000 0.279 117 H C 0.726 176.058 175.328 0.006 0.000 1.553 117 H CA -0.487 55.560 56.048 -0.002 0.000 1.593 117 H CB 1.606 31.363 29.762 -0.007 0.000 1.718 117 H HN 0.629 nan 8.280 nan 0.000 0.901 118 A N 0.058 122.948 122.820 0.116 0.000 2.167 118 A HA -0.070 4.251 4.320 0.001 0.000 0.214 118 A C 1.857 179.482 177.584 0.068 0.000 1.151 118 A CA 0.820 52.893 52.037 0.059 0.000 0.735 118 A CB -0.343 18.674 19.000 0.027 0.000 0.802 118 A HN 0.698 nan 8.150 nan 0.000 0.467 119 E N -0.413 119.843 120.200 0.094 0.000 2.110 119 E HA -0.049 4.301 4.350 0.001 0.000 0.193 119 E C 0.235 176.881 176.600 0.076 0.000 0.988 119 E CA 0.988 57.434 56.400 0.078 0.000 0.804 119 E CB 0.062 29.811 29.700 0.082 0.000 0.745 119 E HN 0.400 nan 8.360 nan 0.000 0.458 120 S N -2.245 113.507 115.700 0.088 0.000 2.572 120 S HA 0.478 4.948 4.470 0.001 0.000 0.274 120 S C -0.126 174.514 174.600 0.066 0.000 1.150 120 S CA -0.223 58.029 58.200 0.087 0.000 0.944 120 S CB 1.704 64.980 63.200 0.128 0.000 1.071 120 S HN 0.096 nan 8.310 nan 0.000 0.479 121 A N 2.683 125.526 122.820 0.039 0.000 2.072 121 A HA 0.118 4.438 4.320 0.001 0.000 0.216 121 A C 1.795 179.362 177.584 -0.027 0.000 1.156 121 A CA 1.676 53.718 52.037 0.010 0.000 0.701 121 A CB -0.658 18.342 19.000 0.001 0.000 0.816 121 A HN 1.015 nan 8.150 nan 0.000 0.458 122 T N -4.130 110.390 114.554 -0.056 0.000 3.000 122 T HA 0.229 4.580 4.350 0.001 0.000 0.248 122 T C 0.620 175.073 174.700 -0.412 0.000 1.034 122 T CA 0.094 62.053 62.100 -0.235 0.000 1.060 122 T CB -0.099 68.583 68.868 -0.308 0.000 0.983 122 T HN 0.440 nan 8.240 nan 0.000 0.482 123 H N 1.996 121.073 119.070 0.012 0.000 2.622 123 H HA 0.464 5.021 4.556 0.001 0.000 0.363 123 H C -0.091 175.255 175.328 0.029 0.000 1.151 123 H CA -0.503 55.547 56.048 0.004 0.000 1.184 123 H CB 1.854 31.611 29.762 -0.008 0.000 1.643 123 H HN 0.317 nan 8.280 nan 0.000 0.531 124 T N -0.771 113.870 114.554 0.145 0.000 2.898 124 T HA 0.283 4.633 4.350 0.001 0.000 0.301 124 T C 1.173 175.950 174.700 0.129 0.000 1.049 124 T CA -0.795 61.382 62.100 0.129 0.000 1.095 124 T CB 0.489 69.427 68.868 0.117 0.000 0.976 124 T HN 0.410 nan 8.240 nan 0.000 0.539 125 V N 0.797 120.772 119.914 0.102 0.000 3.766 125 V HA 0.341 4.461 4.120 0.001 0.000 0.286 125 V C 0.711 176.893 176.094 0.146 0.000 1.055 125 V CA -0.966 61.376 62.300 0.071 0.000 1.060 125 V CB -0.250 31.506 31.823 -0.111 0.000 1.210 125 V HN 0.895 nan 8.190 nan 0.000 0.457 126 R N 1.179 121.781 120.500 0.170 0.000 3.235 126 R HA 0.444 4.784 4.340 0.001 0.000 0.232 126 R C 0.409 176.817 176.300 0.180 0.000 1.475 126 R CA 0.256 56.486 56.100 0.217 0.000 1.405 126 R CB 0.254 30.691 30.300 0.227 0.000 1.266 126 R HN 1.008 nan 8.270 nan 0.000 0.650 127 G N 0.481 109.374 108.800 0.155 0.000 2.476 127 G HA2 0.444 4.404 3.960 0.001 0.000 0.286 127 G HA3 0.444 4.404 3.960 0.001 0.000 0.286 127 G C -0.638 174.228 174.900 -0.056 0.000 1.177 127 G CA -0.268 44.807 45.100 -0.042 0.000 0.870 127 G HN 0.205 nan 8.290 nan 0.000 0.528 128 V N 0.965 120.668 119.914 -0.351 0.000 2.612 128 V HA 0.430 4.550 4.120 0.001 0.000 0.301 128 V C -1.289 174.566 176.094 -0.398 0.000 1.059 128 V CA -0.637 61.563 62.300 -0.167 0.000 0.886 128 V CB 1.457 33.226 31.823 -0.089 0.000 1.007 128 V HN 0.607 nan 8.190 nan 0.000 0.426 129 F N 4.536 124.471 119.950 -0.025 0.000 2.449 129 F HA 0.630 5.157 4.527 0.000 0.000 0.342 129 F C 0.161 175.885 175.800 -0.126 0.000 1.127 129 F CA -0.597 57.380 58.000 -0.038 0.000 0.975 129 F CB 1.669 40.717 39.000 0.080 0.000 1.146 129 F HN 0.251 nan 8.300 nan 0.000 0.444 130 I N 4.713 125.300 120.570 0.027 0.000 2.312 130 I HA 0.402 4.572 4.170 0.001 0.000 0.290 130 I C -0.871 175.148 176.117 -0.162 0.000 1.008 130 I CA -0.732 60.550 61.300 -0.031 0.000 1.226 130 I CB 1.141 39.186 38.000 0.075 0.000 1.371 130 I HN 0.213 nan 8.210 nan 0.000 0.468 131 V N 5.501 125.138 119.914 -0.461 0.000 2.495 131 V HA 0.256 4.376 4.120 0.001 0.000 0.298 131 V C -0.244 175.367 176.094 -0.805 0.000 1.031 131 V CA -0.782 61.087 62.300 -0.719 0.000 0.871 131 V CB 1.902 32.894 31.823 -1.386 0.000 0.988 131 V HN 0.768 nan 8.190 nan 0.000 0.432 132 D N 4.220 124.018 120.400 -1.003 0.000 2.478 132 D HA 0.399 5.040 4.640 0.001 0.000 0.269 132 D C 1.032 176.769 176.300 -0.939 0.000 1.232 132 D CA -0.117 52.791 54.000 -1.820 0.000 1.059 132 D CB 1.251 40.906 40.800 -1.909 0.000 1.104 132 D HN 0.498 nan 8.370 nan 0.000 0.566 133 A N -0.744 121.578 122.820 -0.830 0.000 2.235 133 A HA -0.008 4.312 4.320 0.001 0.000 0.208 133 A C 1.781 179.309 177.584 -0.095 0.000 1.172 133 A CA 0.364 52.290 52.037 -0.185 0.000 0.786 133 A CB -0.571 18.473 19.000 0.073 0.000 0.804 133 A HN 0.481 nan 8.150 nan 0.000 0.479 134 R N -1.256 119.145 120.500 -0.165 0.000 2.317 134 R HA 0.237 4.577 4.340 0.001 0.000 0.208 134 R C 1.175 177.445 176.300 -0.050 0.000 0.914 134 R CA 0.531 56.585 56.100 -0.077 0.000 1.060 134 R CB 0.110 30.363 30.300 -0.079 0.000 1.015 134 R HN 0.577 nan 8.270 nan 0.000 0.498 135 G N 0.764 109.522 108.800 -0.070 0.000 2.143 135 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 135 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 135 G C -0.002 174.891 174.900 -0.013 0.000 0.991 135 G CA 0.019 45.133 45.100 0.023 0.000 0.689 135 G HN 0.143 nan 8.290 nan 0.000 0.522 136 V N 1.441 121.275 119.914 -0.133 0.000 2.439 136 V HA 0.492 4.613 4.120 0.001 0.000 0.282 136 V C 1.131 177.145 176.094 -0.133 0.000 1.039 136 V CA -0.815 61.427 62.300 -0.096 0.000 0.913 136 V CB 1.623 33.382 31.823 -0.106 0.000 0.983 136 V HN 0.318 nan 8.190 nan 0.000 0.460 137 I N 6.088 126.651 120.570 -0.012 0.000 2.598 137 I HA 0.177 4.347 4.170 0.001 0.000 0.284 137 I C 1.242 177.354 176.117 -0.007 0.000 1.140 137 I CA 0.102 61.422 61.300 0.033 0.000 1.420 137 I CB 0.449 38.555 38.000 0.176 0.000 1.387 137 I HN 0.606 nan 8.210 nan 0.000 0.553 138 R N 3.189 123.673 120.500 -0.027 0.000 2.316 138 R HA 0.318 4.658 4.340 0.001 0.000 0.201 138 R C -0.148 176.174 176.300 0.037 0.000 0.888 138 R CA 0.305 56.403 56.100 -0.004 0.000 1.041 138 R CB 0.667 30.963 30.300 -0.006 0.000 1.115 138 R HN 0.576 nan 8.270 nan 0.000 0.559 139 T N 0.632 115.207 114.554 0.035 0.000 2.957 139 T HA 0.516 4.866 4.350 0.001 0.000 0.336 139 T C -1.157 173.518 174.700 -0.041 0.000 1.462 139 T CA -0.524 61.586 62.100 0.017 0.000 1.073 139 T CB 2.371 71.258 68.868 0.032 0.000 1.319 139 T HN -0.125 nan 8.240 nan 0.000 0.485 140 M N 3.016 122.554 119.600 -0.103 0.000 2.378 140 M HA 0.581 5.062 4.480 0.001 0.000 0.289 140 M C -1.625 174.479 176.300 -0.328 0.000 1.136 140 M CA -0.682 54.414 55.300 -0.339 0.000 0.917 140 M CB 2.216 34.615 32.600 -0.334 0.000 1.669 140 M HN 0.313 nan 8.290 nan 0.000 0.461 141 L N 2.485 123.419 121.223 -0.482 0.000 2.362 141 L HA 0.614 4.955 4.340 0.001 0.000 0.271 141 L C -1.646 174.970 176.870 -0.423 0.000 1.002 141 L CA -0.804 53.902 54.840 -0.223 0.000 0.818 141 L CB 1.905 43.994 42.059 0.051 0.000 1.298 141 L HN 0.620 nan 8.230 nan 0.000 0.420 142 Y N 1.379 121.724 120.300 0.075 0.000 2.402 142 Y HA 0.448 4.999 4.550 0.000 0.000 0.325 142 Y C -0.755 175.186 175.900 0.068 0.000 1.009 142 Y CA -0.592 57.530 58.100 0.037 0.000 1.278 142 Y CB 1.124 39.558 38.460 -0.045 0.000 1.105 142 Y HN 0.310 nan 8.280 nan 0.000 0.476 143 Y N 4.608 124.945 120.300 0.062 0.000 2.376 143 Y HA 0.481 5.031 4.550 0.001 0.000 0.325 143 Y C -2.068 173.862 175.900 0.051 0.000 1.199 143 Y CA -2.645 55.487 58.100 0.054 0.000 1.206 143 Y CB 1.071 39.560 38.460 0.048 0.000 1.229 143 Y HN 0.321 nan 8.280 nan 0.000 0.480 144 P HA 0.096 nan 4.420 nan 0.000 0.281 144 P C 0.758 178.140 177.300 0.137 0.000 1.281 144 P CA -0.487 62.684 63.100 0.117 0.000 0.811 144 P CB 0.935 32.681 31.700 0.076 0.000 1.154 145 M N 0.845 120.508 119.600 0.104 0.000 2.106 145 M HA -0.188 4.292 4.480 0.001 0.000 0.259 145 M C 1.326 177.686 176.300 0.099 0.000 1.068 145 M CA 2.297 57.656 55.300 0.098 0.000 1.100 145 M CB -0.637 32.006 32.600 0.071 0.000 1.351 145 M HN 0.342 nan 8.290 nan 0.000 0.404 146 E N 0.626 120.880 120.200 0.090 0.000 2.489 146 E HA 0.047 4.397 4.350 0.001 0.000 0.193 146 E C -0.224 176.434 176.600 0.096 0.000 1.057 146 E CA 0.065 56.513 56.400 0.080 0.000 0.866 146 E CB -0.010 29.727 29.700 0.062 0.000 0.916 146 E HN 0.497 nan 8.360 nan 0.000 0.500 147 L N 1.071 122.373 121.223 0.131 0.000 2.446 147 L HA 0.556 4.896 4.340 0.001 0.000 0.268 147 L C -0.181 176.806 176.870 0.194 0.000 0.975 147 L CA -0.472 54.464 54.840 0.160 0.000 0.848 147 L CB 1.832 44.002 42.059 0.185 0.000 1.225 147 L HN 0.026 nan 8.230 nan 0.000 0.410 148 G N 3.790 112.666 108.800 0.126 0.000 2.527 148 G HA2 0.353 4.313 3.960 0.001 0.000 0.248 148 G HA3 0.353 4.313 3.960 0.001 0.000 0.248 148 G C -0.083 174.795 174.900 -0.037 0.000 1.231 148 G CA -0.515 44.620 45.100 0.059 0.000 0.838 148 G HN 0.705 nan 8.290 nan 0.000 0.570 149 R N -0.607 119.740 120.500 -0.255 0.000 2.649 149 R HA 0.304 4.644 4.340 0.001 0.000 0.270 149 R C -0.406 175.698 176.300 -0.327 0.000 1.105 149 R CA -0.698 55.040 56.100 -0.603 0.000 1.193 149 R CB 0.664 30.532 30.300 -0.720 0.000 1.120 149 R HN 0.330 nan 8.270 nan 0.000 0.561 150 L N 2.330 123.381 121.223 -0.288 0.000 2.272 150 L HA 0.149 4.489 4.340 0.001 0.000 0.284 150 L C 0.397 177.105 176.870 -0.269 0.000 1.045 150 L CA 0.139 54.868 54.840 -0.185 0.000 0.842 150 L CB 1.495 43.516 42.059 -0.063 0.000 1.224 150 L HN 0.514 nan 8.230 nan 0.000 0.430 151 V N 3.146 122.841 119.914 -0.365 0.000 2.667 151 V HA -0.132 3.988 4.120 0.001 0.000 0.252 151 V C 1.569 177.445 176.094 -0.364 0.000 1.065 151 V CA 1.366 63.359 62.300 -0.511 0.000 1.083 151 V CB -0.626 30.709 31.823 -0.812 0.000 0.692 151 V HN 0.732 nan 8.190 nan 0.000 0.468 152 D N 0.228 120.457 120.400 -0.285 0.000 2.218 152 D HA -0.191 4.449 4.640 0.001 0.000 0.204 152 D C 2.155 178.340 176.300 -0.193 0.000 0.976 152 D CA 1.339 55.183 54.000 -0.259 0.000 0.853 152 D CB 0.060 40.778 40.800 -0.137 0.000 0.939 152 D HN 0.514 nan 8.370 nan 0.000 0.481 153 E N 0.946 121.067 120.200 -0.131 0.000 2.152 153 E HA -0.073 4.277 4.350 0.001 0.000 0.192 153 E C 2.107 178.669 176.600 -0.064 0.000 0.983 153 E CA 0.484 56.849 56.400 -0.059 0.000 0.818 153 E CB -0.279 29.414 29.700 -0.012 0.000 0.758 153 E HN 0.291 nan 8.360 nan 0.000 0.467 154 I N 0.123 120.632 120.570 -0.102 0.000 2.226 154 I HA -0.253 3.918 4.170 0.001 0.000 0.245 154 I C 2.258 178.347 176.117 -0.047 0.000 1.100 154 I CA 0.803 62.092 61.300 -0.018 0.000 1.374 154 I CB -0.274 37.750 38.000 0.039 0.000 1.057 154 I HN 0.143 nan 8.210 nan 0.000 0.413 155 L N 0.269 121.300 121.223 -0.320 0.000 2.017 155 L HA -0.217 4.123 4.340 0.001 0.000 0.208 155 L C 2.830 179.504 176.870 -0.326 0.000 1.073 155 L CA 1.374 55.787 54.840 -0.711 0.000 0.745 155 L CB -0.549 40.586 42.059 -1.539 0.000 0.894 155 L HN 0.195 nan 8.230 nan 0.000 0.432 156 R N 0.450 120.891 120.500 -0.098 0.000 2.091 156 R HA -0.185 4.155 4.340 0.001 0.000 0.238 156 R C 2.294 178.662 176.300 0.114 0.000 1.136 156 R CA 1.587 57.791 56.100 0.173 0.000 0.959 156 R CB -0.274 30.127 30.300 0.167 0.000 0.856 156 R HN 0.316 nan 8.270 nan 0.000 0.437 157 I N 0.509 121.108 120.570 0.049 0.000 2.142 157 I HA -0.287 3.884 4.170 0.001 0.000 0.240 157 I C 2.437 178.571 176.117 0.029 0.000 1.078 157 I CA 1.527 62.858 61.300 0.051 0.000 1.343 157 I CB -0.351 37.681 38.000 0.053 0.000 1.046 157 I HN 0.137 nan 8.210 nan 0.000 0.405 158 V N -1.333 118.585 119.914 0.007 0.000 2.343 158 V HA -0.236 3.884 4.120 0.001 0.000 0.247 158 V C 2.482 178.454 176.094 -0.203 0.000 1.051 158 V CA 1.565 63.820 62.300 -0.076 0.000 1.036 158 V CB -0.877 30.937 31.823 -0.015 0.000 0.654 158 V HN 0.331 nan 8.190 nan 0.000 0.451 159 K N 1.092 121.442 120.400 -0.082 0.000 2.009 159 K HA -0.118 4.202 4.320 0.001 0.000 0.210 159 K C 2.316 178.868 176.600 -0.082 0.000 1.049 159 K CA 1.951 58.219 56.287 -0.033 0.000 0.929 159 K CB -0.662 31.961 32.500 0.205 0.000 0.714 159 K HN 0.592 nan 8.250 nan 0.000 0.440 160 A N 1.171 123.967 122.820 -0.041 0.000 1.930 160 A HA -0.096 4.225 4.320 0.001 0.000 0.217 160 A C 2.300 179.771 177.584 -0.187 0.000 1.175 160 A CA 1.050 52.972 52.037 -0.191 0.000 0.627 160 A CB -0.435 18.494 19.000 -0.117 0.000 0.815 160 A HN 0.273 nan 8.150 nan 0.000 0.443 161 L N -0.675 120.487 121.223 -0.102 0.000 2.027 161 L HA -0.183 4.158 4.340 0.001 0.000 0.206 161 L C 2.600 179.438 176.870 -0.053 0.000 1.074 161 L CA 1.601 56.437 54.840 -0.007 0.000 0.745 161 L CB -0.412 41.753 42.059 0.177 0.000 0.898 161 L HN 0.326 nan 8.230 nan 0.000 0.433 162 K N 0.047 120.270 120.400 -0.295 0.000 2.063 162 K HA -0.174 4.147 4.320 0.001 0.000 0.208 162 K C 2.121 178.629 176.600 -0.153 0.000 1.048 162 K CA 1.255 57.349 56.287 -0.322 0.000 0.928 162 K CB -0.241 31.923 32.500 -0.560 0.000 0.713 162 K HN 0.263 nan 8.250 nan 0.000 0.442 163 L N 0.003 121.121 121.223 -0.175 0.000 2.046 163 L HA -0.136 4.205 4.340 0.001 0.000 0.208 163 L C 2.561 179.342 176.870 -0.148 0.000 1.077 163 L CA 1.417 56.160 54.840 -0.162 0.000 0.747 163 L CB -0.839 41.074 42.059 -0.243 0.000 0.896 163 L HN 0.366 nan 8.230 nan 0.000 0.432 164 G N -0.482 108.219 108.800 -0.165 0.000 2.418 164 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 164 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 164 G C 1.104 175.977 174.900 -0.044 0.000 1.158 164 G CA 0.851 45.877 45.100 -0.123 0.000 0.771 164 G HN 0.287 nan 8.290 nan 0.000 0.545 165 D N 0.264 120.666 120.400 0.004 0.000 2.092 165 D HA -0.118 4.522 4.640 0.001 0.000 0.193 165 D C 2.727 179.048 176.300 0.034 0.000 0.994 165 D CA 1.472 55.505 54.000 0.055 0.000 0.828 165 D CB -0.502 40.387 40.800 0.148 0.000 0.963 165 D HN 0.280 nan 8.370 nan 0.000 0.450 166 S N -0.563 115.145 115.700 0.014 0.000 2.368 166 S HA -0.070 4.400 4.470 0.001 0.000 0.225 166 S C 1.772 176.373 174.600 0.003 0.000 1.030 166 S CA 0.803 59.008 58.200 0.009 0.000 0.999 166 S CB -0.118 63.076 63.200 -0.009 0.000 0.844 166 S HN 0.202 nan 8.310 nan 0.000 0.459 167 L N 0.339 121.552 121.223 -0.016 0.000 2.607 167 L HA 0.348 4.689 4.340 0.001 0.000 0.228 167 L C 0.336 177.203 176.870 -0.006 0.000 1.123 167 L CA -0.066 54.767 54.840 -0.010 0.000 0.890 167 L CB -0.221 41.824 42.059 -0.024 0.000 1.103 167 L HN 0.181 nan 8.230 nan 0.000 0.468 168 K N 1.257 121.652 120.400 -0.007 0.000 3.244 168 K HA -0.152 4.169 4.320 0.001 0.000 0.270 168 K C -0.476 176.111 176.600 -0.022 0.000 1.016 168 K CA 0.438 56.723 56.287 -0.003 0.000 0.754 168 K CB -1.083 31.425 32.500 0.013 0.000 1.326 168 K HN 0.215 nan 8.250 nan 0.000 0.465 169 R N -0.411 120.061 120.500 -0.048 0.000 2.795 169 R HA 0.663 5.004 4.340 0.001 0.000 0.275 169 R C -0.289 175.953 176.300 -0.097 0.000 0.981 169 R CA -0.480 55.577 56.100 -0.072 0.000 0.917 169 R CB 1.893 32.142 30.300 -0.085 0.000 1.202 169 R HN 0.240 nan 8.270 nan 0.000 0.469 170 A N 1.277 124.037 122.820 -0.100 0.000 2.264 170 A HA 0.650 4.970 4.320 0.001 0.000 0.304 170 A C -0.471 177.015 177.584 -0.163 0.000 1.100 170 A CA -0.516 51.453 52.037 -0.114 0.000 0.839 170 A CB 0.958 19.901 19.000 -0.095 0.000 1.121 170 A HN 0.323 nan 8.150 nan 0.000 0.496 171 V N 2.940 122.751 119.914 -0.172 0.000 2.409 171 V HA 0.418 4.539 4.120 0.001 0.000 0.291 171 V C -2.024 174.013 176.094 -0.095 0.000 1.020 171 V CA -1.171 60.988 62.300 -0.235 0.000 0.848 171 V CB 1.267 32.909 31.823 -0.301 0.000 0.990 171 V HN 0.931 nan 8.190 nan 0.000 0.430 172 P HA 0.319 nan 4.420 nan 0.000 0.274 172 P C -0.205 177.141 177.300 0.075 0.000 1.246 172 P CA -0.265 62.844 63.100 0.015 0.000 0.795 172 P CB 0.822 32.544 31.700 0.037 0.000 1.006 173 A N 1.523 124.370 122.820 0.045 0.000 2.587 173 A HA -0.007 4.314 4.320 0.001 0.000 0.235 173 A C 0.839 178.469 177.584 0.077 0.000 1.044 173 A CA 0.796 52.865 52.037 0.053 0.000 0.754 173 A CB -0.940 18.079 19.000 0.031 0.000 0.968 173 A HN 0.752 nan 8.150 nan 0.000 0.509 174 D N -0.828 119.620 120.400 0.081 0.000 3.079 174 D HA -0.185 4.455 4.640 0.001 0.000 0.214 174 D C -0.156 176.184 176.300 0.067 0.000 1.145 174 D CA 1.547 55.581 54.000 0.056 0.000 0.958 174 D CB -1.868 38.939 40.800 0.011 0.000 1.117 174 D HN 0.827 nan 8.370 nan 0.000 0.416 175 W N 3.124 124.403 121.300 -0.035 0.000 2.257 175 W HA 0.154 4.814 4.660 0.001 0.000 0.337 175 W C -1.458 175.039 176.519 -0.036 0.000 1.321 175 W CA -0.575 56.747 57.345 -0.039 0.000 1.267 175 W CB 0.551 29.990 29.460 -0.035 0.000 1.187 175 W HN -0.110 nan 8.180 nan 0.000 0.565 176 P HA 0.033 nan 4.420 nan 0.000 0.257 176 P C -0.408 176.490 177.300 -0.670 0.000 1.325 176 P CA 0.617 62.745 63.100 -1.619 0.000 0.850 176 P CB 0.336 31.064 31.700 -1.620 0.000 1.324 177 N N 0.585 119.068 118.700 -0.362 0.000 2.535 177 N HA 0.046 4.787 4.740 0.001 0.000 0.294 177 N C 0.046 175.484 175.510 -0.120 0.000 1.408 177 N CA -0.175 52.749 53.050 -0.209 0.000 0.927 177 N CB -0.226 38.160 38.487 -0.169 0.000 1.276 177 N HN 0.216 nan 8.380 nan 0.000 0.505 178 N N 1.583 120.227 118.700 -0.094 0.000 2.458 178 N HA -0.075 4.665 4.740 0.001 0.000 0.258 178 N C 1.089 176.553 175.510 -0.077 0.000 1.219 178 N CA 0.332 53.355 53.050 -0.047 0.000 0.902 178 N CB 1.223 39.706 38.487 -0.007 0.000 1.076 178 N HN 0.364 nan 8.380 nan 0.000 0.455 179 E N 4.016 124.181 120.200 -0.059 0.000 2.358 179 E HA -0.090 4.260 4.350 0.001 0.000 0.195 179 E C 1.201 177.748 176.600 -0.088 0.000 1.010 179 E CA 0.821 57.182 56.400 -0.065 0.000 0.856 179 E CB 0.039 29.713 29.700 -0.043 0.000 0.795 179 E HN 0.692 nan 8.360 nan 0.000 0.504 180 I N 1.095 121.599 120.570 -0.110 0.000 2.429 180 I HA -0.013 4.158 4.170 0.001 0.000 0.247 180 I C 2.425 178.355 176.117 -0.311 0.000 1.099 180 I CA 0.831 62.028 61.300 -0.172 0.000 1.422 180 I CB 0.004 37.916 38.000 -0.147 0.000 1.112 180 I HN 0.232 nan 8.210 nan 0.000 0.430 181 I N -2.358 117.971 120.570 -0.401 0.000 4.147 181 I HA 0.546 4.716 4.170 0.001 0.000 0.329 181 I C 1.195 177.065 176.117 -0.411 0.000 1.424 181 I CA 0.062 60.892 61.300 -0.783 0.000 1.127 181 I CB 0.298 37.430 38.000 -1.447 0.000 1.128 181 I HN 0.247 nan 8.210 nan 0.000 0.417 182 G N 3.865 112.543 108.800 -0.203 0.000 2.602 182 G HA2 -0.417 3.543 3.960 0.001 0.000 0.310 182 G HA3 -0.417 3.543 3.960 0.001 0.000 0.310 182 G C 0.748 175.593 174.900 -0.092 0.000 1.183 182 G CA 0.922 45.949 45.100 -0.122 0.000 0.979 182 G HN 0.784 nan 8.290 nan 0.000 0.545 183 E N 1.926 122.101 120.200 -0.042 0.000 2.489 183 E HA 0.383 4.733 4.350 0.001 0.000 0.193 183 E C 1.315 178.172 176.600 0.429 0.000 1.057 183 E CA 0.387 56.802 56.400 0.026 0.000 0.866 183 E CB -0.261 29.409 29.700 -0.051 0.000 0.916 183 E HN 0.969 nan 8.360 nan 0.000 0.500 184 G N 1.516 110.497 108.800 0.302 0.000 2.562 184 G HA2 0.251 4.212 3.960 0.001 0.000 0.233 184 G HA3 0.251 4.212 3.960 0.001 0.000 0.233 184 G C -0.406 174.704 174.900 0.349 0.000 1.266 184 G CA -0.196 45.156 45.100 0.421 0.000 0.852 184 G HN 0.169 nan 8.290 nan 0.000 0.581 185 L N 0.661 122.067 121.223 0.304 0.000 2.341 185 L HA 0.498 4.838 4.340 0.001 0.000 0.267 185 L C -0.014 176.934 176.870 0.131 0.000 1.009 185 L CA -0.933 53.961 54.840 0.090 0.000 0.819 185 L CB 2.209 44.240 42.059 -0.046 0.000 1.323 185 L HN 0.342 nan 8.230 nan 0.000 0.425 186 I N 1.693 122.270 120.570 0.011 0.000 2.353 186 I HA 0.205 4.375 4.170 0.001 0.000 0.293 186 I C -0.181 175.893 176.117 -0.072 0.000 0.992 186 I CA -0.747 60.546 61.300 -0.012 0.000 1.268 186 I CB 1.836 39.760 38.000 -0.127 0.000 1.387 186 I HN 0.189 nan 8.210 nan 0.000 0.478 187 V N 8.291 128.131 119.914 -0.122 0.000 2.479 187 V HA 0.111 4.231 4.120 0.001 0.000 0.281 187 V C -2.033 173.999 176.094 -0.103 0.000 1.031 187 V CA -1.435 60.750 62.300 -0.191 0.000 1.038 187 V CB 0.070 31.611 31.823 -0.470 0.000 0.981 187 V HN 0.599 nan 8.190 nan 0.000 0.478 188 P HA 0.101 nan 4.420 nan 0.000 0.261 188 P C -2.246 175.071 177.300 0.029 0.000 1.183 188 P CA -0.582 62.508 63.100 -0.016 0.000 0.761 188 P CB -0.189 31.509 31.700 -0.002 0.000 0.785 189 P HA 0.172 nan 4.420 nan 0.000 0.270 189 P C -2.536 174.891 177.300 0.211 0.000 1.223 189 P CA -1.357 61.842 63.100 0.165 0.000 0.785 189 P CB -0.685 31.135 31.700 0.200 0.000 0.923 190 P HA 0.093 nan 4.420 nan 0.000 0.271 190 P C 0.698 178.151 177.300 0.256 0.000 1.218 190 P CA 0.199 63.454 63.100 0.258 0.000 0.780 190 P CB 0.046 31.915 31.700 0.281 0.000 0.901 191 T N -3.444 111.191 114.554 0.136 0.000 3.040 191 T HA 0.206 4.556 4.350 0.001 0.000 0.266 191 T C 0.448 175.172 174.700 0.040 0.000 1.005 191 T CA -0.014 62.149 62.100 0.104 0.000 0.906 191 T CB -0.493 68.420 68.868 0.076 0.000 1.082 191 T HN 0.542 nan 8.240 nan 0.000 0.531 192 T N -1.800 112.753 114.554 -0.002 0.000 2.906 192 T HA 0.510 4.860 4.350 0.001 0.000 0.295 192 T C 0.696 175.311 174.700 -0.141 0.000 1.075 192 T CA -0.693 61.375 62.100 -0.053 0.000 1.005 192 T CB 2.623 71.473 68.868 -0.030 0.000 1.136 192 T HN 0.023 nan 8.240 nan 0.000 0.498 193 E N 0.270 120.374 120.200 -0.159 0.000 2.077 193 E HA -0.183 4.167 4.350 0.001 0.000 0.193 193 E C 0.978 177.469 176.600 -0.183 0.000 0.989 193 E CA 1.492 57.754 56.400 -0.230 0.000 0.800 193 E CB -0.043 29.559 29.700 -0.163 0.000 0.746 193 E HN 0.685 nan 8.360 nan 0.000 0.452 194 D N 0.203 120.540 120.400 -0.105 0.000 2.117 194 D HA -0.183 4.458 4.640 0.001 0.000 0.198 194 D C 1.837 178.105 176.300 -0.055 0.000 0.982 194 D CA 0.848 54.807 54.000 -0.069 0.000 0.828 194 D CB -0.273 40.502 40.800 -0.041 0.000 0.967 194 D HN 0.286 nan 8.370 nan 0.000 0.464 195 Q N 0.238 120.012 119.800 -0.045 0.000 2.084 195 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 195 Q C 2.012 178.014 176.000 0.003 0.000 0.978 195 Q CA 1.480 57.282 55.803 -0.002 0.000 0.844 195 Q CB -0.021 28.730 28.738 0.022 0.000 0.898 195 Q HN 0.195 nan 8.270 nan 0.000 0.426 196 A N 1.167 123.930 122.820 -0.094 0.000 1.883 196 A HA -0.219 4.102 4.320 0.001 0.000 0.217 196 A C 2.136 179.675 177.584 -0.074 0.000 1.186 196 A CA 1.585 53.535 52.037 -0.145 0.000 0.624 196 A CB -0.653 17.881 19.000 -0.777 0.000 0.822 196 A HN 0.374 nan 8.150 nan 0.000 0.444 197 R N -0.688 119.739 120.500 -0.121 0.000 2.075 197 R HA -0.085 4.256 4.340 0.001 0.000 0.232 197 R C 2.388 178.688 176.300 0.001 0.000 1.126 197 R CA 1.263 57.328 56.100 -0.059 0.000 0.963 197 R CB -0.363 29.895 30.300 -0.071 0.000 0.858 197 R HN 0.486 nan 8.270 nan 0.000 0.435 198 A N 0.768 123.591 122.820 0.005 0.000 1.902 198 A HA -0.210 4.110 4.320 0.001 0.000 0.217 198 A C 2.124 179.740 177.584 0.054 0.000 1.181 198 A CA 1.564 53.615 52.037 0.024 0.000 0.623 198 A CB -0.462 18.551 19.000 0.021 0.000 0.818 198 A HN 0.267 nan 8.150 nan 0.000 0.443 199 R N -1.162 119.395 120.500 0.095 0.000 2.091 199 R HA -0.109 4.231 4.340 0.001 0.000 0.238 199 R C 2.123 178.507 176.300 0.139 0.000 1.136 199 R CA 1.971 58.163 56.100 0.155 0.000 0.959 199 R CB -0.338 30.101 30.300 0.231 0.000 0.856 199 R HN 0.413 nan 8.270 nan 0.000 0.437 200 M N 0.068 119.748 119.600 0.133 0.000 2.117 200 M HA -0.108 4.372 4.480 0.001 0.000 0.262 200 M C 1.980 178.316 176.300 0.060 0.000 1.065 200 M CA 1.646 57.014 55.300 0.112 0.000 1.114 200 M CB -0.859 31.820 32.600 0.132 0.000 1.361 200 M HN 0.190 nan 8.290 nan 0.000 0.408 201 E N 0.327 120.552 120.200 0.041 0.000 2.153 201 E HA -0.148 4.203 4.350 0.001 0.000 0.194 201 E C 2.042 178.643 176.600 0.002 0.000 0.988 201 E CA 1.732 58.143 56.400 0.018 0.000 0.811 201 E CB 0.051 29.757 29.700 0.011 0.000 0.746 201 E HN 0.584 nan 8.360 nan 0.000 0.466 202 S N -0.725 114.975 115.700 -0.000 0.000 2.402 202 S HA -0.071 4.400 4.470 0.001 0.000 0.229 202 S C 1.871 176.436 174.600 -0.058 0.000 1.021 202 S CA 0.799 58.978 58.200 -0.035 0.000 0.974 202 S CB -0.437 62.733 63.200 -0.050 0.000 0.800 202 S HN 0.399 nan 8.310 nan 0.000 0.484 203 G N 1.901 110.676 108.800 -0.041 0.000 2.233 203 G HA2 -0.400 3.560 3.960 0.001 0.000 0.270 203 G HA3 -0.400 3.560 3.960 0.001 0.000 0.270 203 G C 0.686 175.511 174.900 -0.126 0.000 1.011 203 G CA 0.812 45.878 45.100 -0.057 0.000 0.762 203 G HN 0.902 nan 8.290 nan 0.000 0.511 204 Q N -1.550 118.114 119.800 -0.226 0.000 2.311 204 Q HA 0.202 4.542 4.340 0.001 0.000 0.203 204 Q C 0.619 176.310 176.000 -0.514 0.000 0.954 204 Q CA 0.614 56.163 55.803 -0.424 0.000 0.885 204 Q CB 0.113 28.493 28.738 -0.596 0.000 0.963 204 Q HN 0.625 nan 8.270 nan 0.000 0.471 205 Y N 0.514 120.765 120.300 -0.081 0.000 2.468 205 Y HA 0.472 5.022 4.550 0.000 0.000 0.342 205 Y C -0.121 175.654 175.900 -0.209 0.000 1.021 205 Y CA -1.607 56.405 58.100 -0.146 0.000 1.079 205 Y CB 1.324 39.728 38.460 -0.094 0.000 1.226 205 Y HN -0.166 nan 8.280 nan 0.000 0.460 206 R N 1.622 121.989 120.500 -0.221 0.000 2.640 206 R HA 0.314 4.654 4.340 0.001 0.000 0.270 206 R C -0.428 175.754 176.300 -0.198 0.000 1.024 206 R CA 0.269 56.150 56.100 -0.366 0.000 1.085 206 R CB 0.334 30.098 30.300 -0.892 0.000 0.963 206 R HN 0.795 nan 8.270 nan 0.000 0.426 207 S N 1.411 117.088 115.700 -0.039 0.000 2.547 207 S HA 0.334 4.805 4.470 0.001 0.000 0.270 207 S C -0.378 174.178 174.600 -0.072 0.000 1.150 207 S CA -0.940 57.273 58.200 0.022 0.000 0.850 207 S CB 1.258 64.477 63.200 0.032 0.000 1.118 207 S HN 0.357 nan 8.310 nan 0.000 0.461 208 L N 1.015 122.099 121.223 -0.230 0.000 2.537 208 L HA 0.595 4.936 4.340 0.001 0.000 0.224 208 L C 0.480 177.132 176.870 -0.362 0.000 1.065 208 L CA 0.731 55.349 54.840 -0.371 0.000 0.860 208 L CB -0.020 41.612 42.059 -0.713 0.000 1.086 208 L HN 0.857 nan 8.230 nan 0.000 0.482 209 D N -2.631 117.498 120.400 -0.452 0.000 2.692 209 D HA 0.046 4.687 4.640 0.001 0.000 0.290 209 D C 0.086 176.170 176.300 -0.361 0.000 1.281 209 D CA -0.499 53.222 54.000 -0.466 0.000 0.804 209 D CB 0.425 40.721 40.800 -0.841 0.000 1.331 209 D HN 0.004 nan 8.370 nan 0.000 0.432 210 W N 1.087 122.347 121.300 -0.067 0.000 2.364 210 W HA -0.074 4.586 4.660 0.000 0.000 0.281 210 W C 1.179 177.763 176.519 0.109 0.000 1.219 210 W CA 0.715 58.096 57.345 0.060 0.000 1.220 210 W CB -0.895 28.646 29.460 0.135 0.000 1.127 210 W HN 0.514 nan 8.180 nan 0.000 0.556 211 W N -1.536 119.495 121.300 -0.448 0.000 3.290 211 W HA 0.342 5.003 4.660 0.002 0.000 0.287 211 W C -0.384 176.069 176.519 -0.110 0.000 1.288 211 W CA -0.806 56.314 57.345 -0.376 0.000 1.725 211 W CB -1.528 27.396 29.460 -0.893 0.000 1.103 211 W HN -0.147 nan 8.180 nan 0.000 0.670 212 F N 2.263 121.865 119.950 -0.581 0.000 2.686 212 F HA 0.464 4.991 4.527 0.000 0.000 0.365 212 F C -0.897 174.791 175.800 -0.185 0.000 1.196 212 F CA -0.375 57.356 58.000 -0.448 0.000 1.198 212 F CB 0.236 38.694 39.000 -0.903 0.000 1.454 212 F HN -0.321 nan 8.300 nan 0.000 0.539 213 C N 4.651 124.092 119.300 0.234 0.000 2.493 213 C HA 0.651 5.112 4.460 0.001 0.000 0.326 213 C C -0.884 174.237 174.990 0.218 0.000 1.200 213 C CA -0.566 58.555 59.018 0.172 0.000 1.739 213 C CB 1.154 28.862 27.740 -0.053 0.000 2.300 213 C HN 0.887 nan 8.230 nan 0.000 0.500 214 W N 2.320 123.625 121.300 0.008 0.000 3.042 214 W HA 0.709 5.369 4.660 0.000 0.000 0.342 214 W C -1.601 174.956 176.519 0.064 0.000 1.240 214 W CA -0.822 56.525 57.345 0.004 0.000 1.166 214 W CB 0.836 30.366 29.460 0.116 0.000 1.469 214 W HN 0.709 nan 8.180 nan 0.000 0.579 215 D N -0.593 119.931 120.400 0.207 0.000 2.812 215 D HA 0.456 5.097 4.640 0.001 0.000 0.318 215 D C -0.736 175.722 176.300 0.263 0.000 1.234 215 D CA -0.496 53.537 54.000 0.055 0.000 0.989 215 D CB 1.166 42.026 40.800 0.100 0.000 1.442 215 D HN 0.281 nan 8.370 nan 0.000 0.537 216 T N -2.316 112.337 114.554 0.165 0.000 3.390 216 T HA 0.456 4.806 4.350 0.001 0.000 0.351 216 T C -1.945 172.839 174.700 0.140 0.000 1.759 216 T CA -0.946 61.281 62.100 0.212 0.000 1.561 216 T CB 0.795 69.788 68.868 0.209 0.000 1.011 216 T HN 0.299 nan 8.240 nan 0.000 0.689 217 P HA 0.335 nan 4.420 nan 0.000 0.245 217 P C 0.575 177.923 177.300 0.080 0.000 1.203 217 P CA -0.144 63.007 63.100 0.085 0.000 0.792 217 P CB 0.093 31.834 31.700 0.068 0.000 0.997 218 A N 1.278 124.167 122.820 0.116 0.000 2.425 218 A HA 0.403 4.723 4.320 0.001 0.000 0.249 218 A C 0.815 178.461 177.584 0.103 0.000 1.084 218 A CA -0.116 51.995 52.037 0.122 0.000 0.781 218 A CB -0.094 19.052 19.000 0.243 0.000 1.019 218 A HN 0.330 nan 8.150 nan 0.000 0.490 219 S N 2.035 117.777 115.700 0.071 0.000 2.579 219 S HA 0.125 4.595 4.470 0.001 0.000 0.275 219 S C 1.241 175.866 174.600 0.042 0.000 1.345 219 S CA 0.147 58.374 58.200 0.046 0.000 1.031 219 S CB 0.658 63.874 63.200 0.026 0.000 0.892 219 S HN 0.833 nan 8.310 nan 0.000 0.529 220 R N 0.913 121.426 120.500 0.021 0.000 2.103 220 R HA -0.181 4.159 4.340 0.001 0.000 0.242 220 R C 1.022 177.310 176.300 -0.020 0.000 1.142 220 R CA 2.259 58.359 56.100 -0.000 0.000 0.960 220 R CB -0.653 29.642 30.300 -0.008 0.000 0.858 220 R HN 0.791 nan 8.270 nan 0.000 0.439 221 D N 0.400 120.790 120.400 -0.017 0.000 2.123 221 D HA -0.149 4.491 4.640 0.001 0.000 0.196 221 D C 1.483 177.758 176.300 -0.042 0.000 0.992 221 D CA 1.252 55.232 54.000 -0.034 0.000 0.833 221 D CB -0.346 40.439 40.800 -0.024 0.000 0.954 221 D HN 0.268 nan 8.370 nan 0.000 0.455 222 D N -0.248 120.149 120.400 -0.004 0.000 2.117 222 D HA -0.074 4.566 4.640 0.001 0.000 0.198 222 D C 2.285 178.606 176.300 0.035 0.000 0.982 222 D CA 0.358 54.374 54.000 0.027 0.000 0.828 222 D CB -0.096 40.751 40.800 0.077 0.000 0.967 222 D HN 0.060 nan 8.370 nan 0.000 0.464 223 V N 1.376 121.305 119.914 0.026 0.000 2.295 223 V HA -0.166 3.954 4.120 0.001 0.000 0.246 223 V C 2.442 178.400 176.094 -0.227 0.000 1.049 223 V CA 1.414 63.654 62.300 -0.100 0.000 1.024 223 V CB -0.278 31.499 31.823 -0.077 0.000 0.648 223 V HN 0.109 nan 8.190 nan 0.000 0.447 224 E N -0.173 119.927 120.200 -0.167 0.000 2.150 224 E HA -0.219 4.131 4.350 0.001 0.000 0.193 224 E C 2.220 178.663 176.600 -0.261 0.000 0.985 224 E CA 1.167 57.453 56.400 -0.191 0.000 0.814 224 E CB -0.050 29.572 29.700 -0.130 0.000 0.752 224 E HN 0.740 nan 8.360 nan 0.000 0.466 225 E N 0.277 120.312 120.200 -0.275 0.000 2.051 225 E HA -0.182 4.169 4.350 0.001 0.000 0.192 225 E C 1.952 178.027 176.600 -0.875 0.000 0.991 225 E CA 1.156 57.296 56.400 -0.435 0.000 0.799 225 E CB -0.022 29.498 29.700 -0.300 0.000 0.748 225 E HN 0.179 nan 8.360 nan 0.000 0.449 226 A N 1.261 123.679 122.820 -0.669 0.000 1.877 226 A HA -0.175 4.146 4.320 0.001 0.000 0.216 226 A C 2.166 179.440 177.584 -0.518 0.000 1.186 226 A CA 1.479 53.121 52.037 -0.658 0.000 0.620 226 A CB -0.481 18.344 19.000 -0.290 0.000 0.822 226 A HN 0.186 nan 8.150 nan 0.000 0.443 227 R N -0.964 119.278 120.500 -0.430 0.000 2.096 227 R HA -0.132 4.209 4.340 0.001 0.000 0.235 227 R C 2.477 178.635 176.300 -0.237 0.000 1.127 227 R CA 1.455 57.373 56.100 -0.305 0.000 0.968 227 R CB -0.340 29.799 30.300 -0.269 0.000 0.861 227 R HN 0.604 nan 8.270 nan 0.000 0.440 228 R N 0.499 120.826 120.500 -0.289 0.000 2.096 228 R HA -0.160 4.181 4.340 0.001 0.000 0.235 228 R C 1.802 178.057 176.300 -0.075 0.000 1.127 228 R CA 1.471 57.459 56.100 -0.186 0.000 0.968 228 R CB -0.248 29.941 30.300 -0.186 0.000 0.861 228 R HN 0.359 nan 8.270 nan 0.000 0.440 229 Y N 0.490 120.717 120.300 -0.122 0.000 2.128 229 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 229 Y C 2.315 178.147 175.900 -0.114 0.000 1.154 229 Y CA 0.774 58.795 58.100 -0.132 0.000 1.149 229 Y CB -0.139 38.233 38.460 -0.146 0.000 0.976 229 Y HN 0.066 nan 8.280 nan 0.000 0.505 230 L N -0.411 120.839 121.223 0.045 0.000 2.109 230 L HA -0.172 4.168 4.340 0.001 0.000 0.207 230 L C 2.580 179.432 176.870 -0.030 0.000 1.086 230 L CA 1.016 55.850 54.840 -0.010 0.000 0.760 230 L CB -0.520 41.510 42.059 -0.047 0.000 0.910 230 L HN 0.166 nan 8.230 nan 0.000 0.437 231 R N 0.022 120.494 120.500 -0.048 0.000 2.091 231 R HA -0.202 4.139 4.340 0.001 0.000 0.238 231 R C 2.433 178.715 176.300 -0.031 0.000 1.136 231 R CA 1.571 57.644 56.100 -0.046 0.000 0.959 231 R CB -0.322 29.943 30.300 -0.059 0.000 0.856 231 R HN 0.304 nan 8.270 nan 0.000 0.437 232 R N 0.522 121.010 120.500 -0.020 0.000 2.081 232 R HA -0.101 4.240 4.340 0.001 0.000 0.235 232 R C 2.111 178.396 176.300 -0.026 0.000 1.131 232 R CA 1.491 57.581 56.100 -0.018 0.000 0.960 232 R CB -0.225 30.070 30.300 -0.008 0.000 0.856 232 R HN 0.197 nan 8.270 nan 0.000 0.436 233 A N 0.517 123.321 122.820 -0.027 0.000 1.933 233 A HA -0.079 4.241 4.320 0.001 0.000 0.218 233 A C 2.226 179.794 177.584 -0.027 0.000 1.175 233 A CA 1.681 53.697 52.037 -0.035 0.000 0.628 233 A CB -0.565 18.414 19.000 -0.035 0.000 0.814 233 A HN 0.543 nan 8.150 nan 0.000 0.444 234 A N -0.865 121.940 122.820 -0.025 0.000 2.132 234 A HA 0.168 4.489 4.320 0.001 0.000 0.213 234 A C 0.987 178.559 177.584 -0.020 0.000 1.154 234 A CA 0.435 52.458 52.037 -0.022 0.000 0.753 234 A CB -0.175 18.809 19.000 -0.026 0.000 0.826 234 A HN 0.575 nan 8.150 nan 0.000 0.469 235 E N 1.030 121.218 120.200 -0.021 0.000 2.290 235 E HA 0.202 4.552 4.350 0.001 0.000 0.277 235 E C -0.108 176.483 176.600 -0.014 0.000 1.035 235 E CA -0.459 55.930 56.400 -0.018 0.000 0.873 235 E CB 0.396 30.085 29.700 -0.019 0.000 1.029 235 E HN 0.290 nan 8.360 nan 0.000 0.419 236 K N 5.834 126.228 120.400 -0.011 0.000 2.436 236 K HA 0.117 4.437 4.320 0.001 0.000 0.282 236 K C -2.165 174.432 176.600 -0.006 0.000 1.044 236 K CA -1.292 54.991 56.287 -0.007 0.000 1.028 236 K CB 0.335 32.833 32.500 -0.005 0.000 0.919 236 K HN 0.280 nan 8.250 nan 0.000 0.474 237 P HA -0.081 nan 4.420 nan 0.000 0.263 237 P C -1.360 175.939 177.300 -0.001 0.000 1.175 237 P CA 0.093 63.192 63.100 -0.002 0.000 0.761 237 P CB 0.800 32.501 31.700 0.001 0.000 0.794 238 A N 3.854 126.673 122.820 -0.002 0.000 2.316 238 A HA 0.381 4.701 4.320 0.001 0.000 0.311 238 A C 0.077 177.661 177.584 0.001 0.000 1.339 238 A CA -0.415 51.622 52.037 -0.001 0.000 0.960 238 A CB -0.381 18.617 19.000 -0.003 0.000 1.152 238 A HN 0.598 nan 8.150 nan 0.000 0.547 239 K N 1.901 122.302 120.400 0.003 0.000 7.036 239 K HA -0.121 4.199 4.320 0.001 0.000 0.759 239 K C -0.972 175.632 176.600 0.007 0.000 2.417 239 K CA 0.199 56.489 56.287 0.005 0.000 1.750 239 K CB -0.781 31.721 32.500 0.003 0.000 1.984 239 K HN 0.733 nan 8.250 nan 0.000 0.300 240 L N 5.269 126.498 121.223 0.011 0.000 2.436 240 L HA 0.313 4.653 4.340 0.001 0.000 0.265 240 L C 1.350 178.230 176.870 0.016 0.000 1.168 240 L CA -0.780 54.069 54.840 0.016 0.000 0.815 240 L CB 0.351 42.423 42.059 0.021 0.000 1.109 240 L HN 0.428 nan 8.230 nan 0.000 0.462 241 L N 0.000 121.235 121.223 0.020 0.000 2.949 241 L HA 0.000 4.340 4.340 0.001 0.000 0.249 241 L CA 0.000 54.851 54.840 0.019 0.000 0.813 241 L CB 0.000 42.072 42.059 0.021 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502