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 3a5w_1_I 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 SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 0.000 177.225 177.300 -0.126 0.000 1.155 2 P CA 0.000 63.038 63.100 -0.102 0.000 0.800 2 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 3 G N -0.857 107.848 108.800 -0.160 0.000 2.695 3 G HA2 0.573 4.534 3.960 0.001 0.000 0.290 3 G HA3 0.573 4.534 3.960 0.001 0.000 0.290 3 G C -1.593 173.234 174.900 -0.122 0.000 1.410 3 G CA -0.467 44.538 45.100 -0.158 0.000 0.844 3 G HN 0.449 nan 8.290 nan 0.000 0.478 4 S N -0.347 115.303 115.700 -0.083 0.000 2.433 4 S HA 0.661 5.131 4.470 0.001 0.000 0.310 4 S C 0.024 174.617 174.600 -0.012 0.000 1.097 4 S CA -0.783 57.389 58.200 -0.046 0.000 1.103 4 S CB -0.029 63.151 63.200 -0.035 0.000 0.992 4 S HN 0.760 nan 8.310 nan 0.000 0.469 5 I N 2.777 123.356 120.570 0.014 0.000 2.750 5 I HA 0.757 4.927 4.170 0.001 0.000 0.308 5 I C -2.389 173.775 176.117 0.078 0.000 1.016 5 I CA -2.692 58.661 61.300 0.088 0.000 1.098 5 I CB 1.438 39.529 38.000 0.152 0.000 1.279 5 I HN 0.361 nan 8.210 nan 0.000 0.454 6 P HA 0.396 nan 4.420 nan 0.000 0.274 6 P C -1.187 176.197 177.300 0.140 0.000 1.246 6 P CA -0.263 62.876 63.100 0.065 0.000 0.795 6 P CB 1.139 32.824 31.700 -0.025 0.000 1.006 7 L N 0.696 121.978 121.223 0.098 0.000 2.388 7 L HA 0.455 4.795 4.340 0.001 0.000 0.264 7 L C 0.540 177.461 176.870 0.084 0.000 0.998 7 L CA -1.374 53.522 54.840 0.093 0.000 0.817 7 L CB 1.809 43.900 42.059 0.054 0.000 1.338 7 L HN 0.278 nan 8.230 nan 0.000 0.414 8 I N 2.322 122.939 120.570 0.078 0.000 2.906 8 I HA -0.062 4.108 4.170 0.001 0.000 0.302 8 I C 1.358 177.495 176.117 0.034 0.000 1.220 8 I CA 1.660 62.992 61.300 0.053 0.000 1.441 8 I CB 0.107 38.131 38.000 0.040 0.000 1.336 8 I HN 1.010 nan 8.210 nan 0.000 0.565 9 G N 4.022 112.834 108.800 0.021 0.000 2.234 9 G HA2 -0.217 3.744 3.960 0.001 0.000 0.235 9 G HA3 -0.217 3.744 3.960 0.001 0.000 0.235 9 G C 0.131 175.039 174.900 0.012 0.000 0.997 9 G CA -0.347 44.759 45.100 0.010 0.000 0.623 9 G HN 0.631 nan 8.290 nan 0.000 0.514 10 E N 0.467 120.681 120.200 0.024 0.000 2.343 10 E HA 0.486 4.837 4.350 0.001 0.000 0.269 10 E C 0.585 177.201 176.600 0.028 0.000 1.047 10 E CA -0.791 55.622 56.400 0.021 0.000 0.874 10 E CB 0.969 30.681 29.700 0.019 0.000 1.033 10 E HN 0.345 nan 8.360 nan 0.000 0.409 11 R N 1.917 122.434 120.500 0.027 0.000 2.590 11 R HA 0.031 4.372 4.340 0.001 0.000 0.274 11 R C -0.665 175.687 176.300 0.087 0.000 1.061 11 R CA -0.197 55.935 56.100 0.054 0.000 1.081 11 R CB 0.260 30.588 30.300 0.047 0.000 0.984 11 R HN 0.442 nan 8.270 nan 0.000 0.448 12 F N 6.741 126.680 119.950 -0.019 0.000 2.602 12 F HA 0.155 4.682 4.527 0.001 0.000 0.385 12 F C -1.653 174.145 175.800 -0.003 0.000 1.063 12 F CA -1.521 56.468 58.000 -0.017 0.000 1.233 12 F CB 0.448 39.460 39.000 0.020 0.000 1.067 12 F HN 0.549 nan 8.300 nan 0.000 0.564 13 P HA -0.120 nan 4.420 nan 0.000 0.258 13 P C -0.989 176.249 177.300 -0.104 0.000 1.172 13 P CA 0.336 63.257 63.100 -0.300 0.000 0.762 13 P CB 0.285 31.709 31.700 -0.460 0.000 0.764 14 E N 5.099 125.301 120.200 0.003 0.000 2.344 14 E HA 0.345 4.696 4.350 0.001 0.000 0.270 14 E C -0.395 176.225 176.600 0.034 0.000 1.021 14 E CA -0.304 56.136 56.400 0.067 0.000 0.887 14 E CB 0.160 29.889 29.700 0.048 0.000 0.997 14 E HN 0.385 nan 8.360 nan 0.000 0.429 15 M N 1.587 121.227 119.600 0.066 0.000 2.426 15 M HA 0.395 4.875 4.480 0.001 0.000 0.289 15 M C -1.303 175.019 176.300 0.036 0.000 1.168 15 M CA -0.879 54.444 55.300 0.038 0.000 0.933 15 M CB 1.781 34.400 32.600 0.031 0.000 1.750 15 M HN 0.307 nan 8.290 nan 0.000 0.494 16 E N 2.076 122.284 120.200 0.013 0.000 2.259 16 E HA 0.627 4.978 4.350 0.001 0.000 0.281 16 E C -1.153 175.444 176.600 -0.005 0.000 1.027 16 E CA -0.735 55.665 56.400 -0.001 0.000 0.838 16 E CB 1.735 31.432 29.700 -0.005 0.000 1.066 16 E HN 0.596 nan 8.360 nan 0.000 0.401 17 V N 0.648 120.551 119.914 -0.019 0.000 2.789 17 V HA 0.521 4.641 4.120 0.001 0.000 0.311 17 V C -0.325 175.748 176.094 -0.036 0.000 1.073 17 V CA -0.945 61.343 62.300 -0.021 0.000 0.921 17 V CB 1.866 33.681 31.823 -0.014 0.000 1.009 17 V HN 0.558 nan 8.190 nan 0.000 0.426 18 T N 3.375 117.912 114.554 -0.029 0.000 2.728 18 T HA 0.595 4.946 4.350 0.001 0.000 0.296 18 T C 0.402 175.087 174.700 -0.025 0.000 0.940 18 T CA 0.176 62.255 62.100 -0.035 0.000 1.013 18 T CB 0.714 69.556 68.868 -0.043 0.000 0.912 18 T HN 1.226 nan 8.240 nan 0.000 0.484 19 T N -0.944 113.595 114.554 -0.026 0.000 2.949 19 T HA 0.374 4.725 4.350 0.001 0.000 0.287 19 T C 0.731 175.440 174.700 0.016 0.000 1.034 19 T CA -0.900 61.196 62.100 -0.007 0.000 1.018 19 T CB 1.360 70.195 68.868 -0.054 0.000 1.135 19 T HN 0.427 nan 8.240 nan 0.000 0.532 20 D N -1.267 119.163 120.400 0.050 0.000 2.378 20 D HA -0.042 4.598 4.640 0.001 0.000 0.227 20 D C 1.009 177.425 176.300 0.193 0.000 1.012 20 D CA 0.705 54.755 54.000 0.083 0.000 0.905 20 D CB -0.632 40.241 40.800 0.122 0.000 0.895 20 D HN 0.851 nan 8.370 nan 0.000 0.532 21 H N -1.068 117.998 119.070 -0.006 0.000 2.740 21 H HA 0.431 4.988 4.556 0.001 0.000 0.265 21 H C 0.918 176.232 175.328 -0.024 0.000 0.978 21 H CA -0.157 55.885 56.048 -0.010 0.000 1.198 21 H CB 1.123 30.884 29.762 -0.002 0.000 1.467 21 H HN 0.291 nan 8.280 nan 0.000 0.511 22 G N 0.470 109.317 108.800 0.077 0.000 2.347 22 G HA2 -0.098 3.862 3.960 0.001 0.000 0.341 22 G HA3 -0.098 3.862 3.960 0.001 0.000 0.341 22 G C -1.278 173.611 174.900 -0.018 0.000 1.287 22 G CA -0.769 44.341 45.100 0.017 0.000 0.984 22 G HN 0.029 nan 8.290 nan 0.000 0.526 23 V N 0.837 120.735 119.914 -0.027 0.000 2.637 23 V HA 0.552 4.673 4.120 0.001 0.000 0.296 23 V C 0.948 176.998 176.094 -0.073 0.000 1.046 23 V CA 0.933 63.207 62.300 -0.043 0.000 1.066 23 V CB 0.558 32.365 31.823 -0.026 0.000 0.968 23 V HN 1.190 nan 8.190 nan 0.000 0.483 24 I N 1.302 121.807 120.570 -0.109 0.000 3.006 24 I HA 0.665 4.836 4.170 0.001 0.000 0.306 24 I C -0.844 175.206 176.117 -0.112 0.000 1.250 24 I CA -1.143 60.055 61.300 -0.169 0.000 0.996 24 I CB 2.280 40.006 38.000 -0.457 0.000 1.261 24 I HN 0.385 nan 8.210 nan 0.000 0.442 25 K N 4.128 124.483 120.400 -0.077 0.000 2.213 25 K HA 0.686 5.006 4.320 0.001 0.000 0.270 25 K C -1.442 175.137 176.600 -0.036 0.000 1.002 25 K CA -0.567 55.702 56.287 -0.031 0.000 0.868 25 K CB 1.279 33.780 32.500 0.001 0.000 1.093 25 K HN 0.607 nan 8.250 nan 0.000 0.454 26 L N 5.766 127.001 121.223 0.021 0.000 2.334 26 L HA 0.445 4.785 4.340 0.001 0.000 0.273 26 L C -1.617 175.373 176.870 0.200 0.000 1.013 26 L CA -2.132 52.738 54.840 0.050 0.000 0.816 26 L CB 2.021 44.152 42.059 0.120 0.000 1.278 26 L HN 0.590 nan 8.230 nan 0.000 0.431 27 P HA 0.003 nan 4.420 nan 0.000 0.249 27 P C 0.043 177.410 177.300 0.111 0.000 1.229 27 P CA 0.295 63.510 63.100 0.193 0.000 0.788 27 P CB 0.229 32.123 31.700 0.324 0.000 1.072 28 D N -0.847 119.589 120.400 0.061 0.000 2.178 28 D HA -0.177 4.463 4.640 0.001 0.000 0.202 28 D C 1.845 178.127 176.300 -0.031 0.000 0.974 28 D CA 1.132 55.149 54.000 0.028 0.000 0.841 28 D CB -1.267 39.544 40.800 0.018 0.000 0.953 28 D HN 0.346 nan 8.370 nan 0.000 0.478 29 H N -0.776 118.162 119.070 -0.221 0.000 2.387 29 H HA -0.171 4.385 4.556 0.001 0.000 0.299 29 H C 1.365 176.423 175.328 -0.451 0.000 1.099 29 H CA 1.745 57.567 56.048 -0.377 0.000 1.315 29 H CB -0.062 29.357 29.762 -0.572 0.000 1.380 29 H HN 0.227 nan 8.280 nan 0.000 0.513 30 Y N -1.372 118.925 120.300 -0.004 0.000 2.301 30 Y HA -0.040 4.511 4.550 0.002 0.000 0.295 30 Y C 2.683 178.610 175.900 0.045 0.000 1.119 30 Y CA 0.634 58.745 58.100 0.019 0.000 1.162 30 Y CB -0.211 38.277 38.460 0.047 0.000 1.046 30 Y HN 0.019 nan 8.280 nan 0.000 0.538 31 V N -0.430 119.581 119.914 0.162 0.000 2.317 31 V HA -0.349 3.772 4.120 0.001 0.000 0.251 31 V C 2.191 178.313 176.094 0.046 0.000 1.065 31 V CA 2.245 64.605 62.300 0.101 0.000 1.049 31 V CB -1.042 30.830 31.823 0.082 0.000 0.651 31 V HN 0.368 nan 8.190 nan 0.000 0.450 32 S N -0.389 115.306 115.700 -0.008 0.000 2.400 32 S HA -0.274 4.197 4.470 0.001 0.000 0.232 32 S C 1.787 176.366 174.600 -0.034 0.000 1.025 32 S CA 1.623 59.798 58.200 -0.041 0.000 0.993 32 S CB -0.348 62.788 63.200 -0.108 0.000 0.808 32 S HN 0.759 nan 8.310 nan 0.000 0.478 33 Q N -0.092 119.690 119.800 -0.030 0.000 2.360 33 Q HA 0.288 4.629 4.340 0.001 0.000 0.202 33 Q C 1.158 177.198 176.000 0.067 0.000 0.915 33 Q CA 0.265 56.070 55.803 0.003 0.000 0.943 33 Q CB 0.291 29.025 28.738 -0.006 0.000 1.064 33 Q HN 0.576 nan 8.270 nan 0.000 0.511 34 G N 1.948 110.799 108.800 0.085 0.000 2.198 34 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 34 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 34 G C -0.182 174.833 174.900 0.192 0.000 1.025 34 G CA 0.313 45.485 45.100 0.121 0.000 0.769 34 G HN 0.205 nan 8.290 nan 0.000 0.507 35 K N -0.965 119.574 120.400 0.231 0.000 2.138 35 K HA 0.460 4.781 4.320 0.001 0.000 0.263 35 K C -0.065 176.767 176.600 0.386 0.000 0.965 35 K CA -0.982 55.496 56.287 0.319 0.000 0.868 35 K CB 0.962 33.656 32.500 0.323 0.000 1.083 35 K HN 0.127 nan 8.250 nan 0.000 0.443 36 W N 3.411 124.771 121.300 0.100 0.000 2.158 36 W HA 0.157 4.817 4.660 0.001 0.000 0.339 36 W C 0.168 176.703 176.519 0.027 0.000 1.294 36 W CA -0.120 57.248 57.345 0.038 0.000 1.231 36 W CB -0.077 29.380 29.460 -0.005 0.000 1.143 36 W HN 0.395 nan 8.180 nan 0.000 0.571 37 F N 0.029 119.917 119.950 -0.104 0.000 2.577 37 F HA 0.795 5.322 4.527 0.001 0.000 0.318 37 F C -1.034 174.631 175.800 -0.225 0.000 1.065 37 F CA -1.779 56.007 58.000 -0.357 0.000 0.929 37 F CB 0.772 39.184 39.000 -0.980 0.000 1.237 37 F HN -0.097 nan 8.300 nan 0.000 0.468 38 V N 4.251 124.083 119.914 -0.138 0.000 2.328 38 V HA 0.303 4.424 4.120 0.001 0.000 0.278 38 V C -0.275 175.761 176.094 -0.096 0.000 1.021 38 V CA -0.596 61.619 62.300 -0.141 0.000 0.838 38 V CB 1.152 32.881 31.823 -0.156 0.000 0.999 38 V HN 0.825 nan 8.190 nan 0.000 0.447 39 L N 7.387 128.601 121.223 -0.014 0.000 2.290 39 L HA 0.650 4.991 4.340 0.001 0.000 0.284 39 L C -0.676 176.247 176.870 0.088 0.000 1.078 39 L CA -0.212 54.636 54.840 0.013 0.000 0.815 39 L CB 0.500 42.639 42.059 0.133 0.000 1.162 39 L HN 0.694 nan 8.230 nan 0.000 0.435 40 F N 2.647 122.535 119.950 -0.105 0.000 2.565 40 F HA 0.825 5.353 4.527 0.001 0.000 0.313 40 F C -0.505 175.312 175.800 0.028 0.000 1.091 40 F CA -0.721 57.227 58.000 -0.087 0.000 0.915 40 F CB 1.409 40.246 39.000 -0.272 0.000 1.208 40 F HN 0.389 nan 8.300 nan 0.000 0.453 41 S N 1.360 117.206 115.700 0.242 0.000 2.638 41 S HA 0.768 5.239 4.470 0.001 0.000 0.302 41 S C -1.473 173.324 174.600 0.329 0.000 1.096 41 S CA -0.507 57.805 58.200 0.187 0.000 0.953 41 S CB 1.849 65.151 63.200 0.171 0.000 1.107 41 S HN 1.317 nan 8.310 nan 0.000 0.503 42 H N -0.610 118.584 119.070 0.208 0.000 3.026 42 H HA 0.400 4.957 4.556 0.001 0.000 0.352 42 H C -3.040 172.358 175.328 0.116 0.000 1.090 42 H CA -1.634 54.551 56.048 0.229 0.000 1.268 42 H CB 1.397 31.408 29.762 0.415 0.000 1.816 42 H HN 0.424 nan 8.280 nan 0.000 0.518 43 P HA 0.023 nan 4.420 nan 0.000 0.217 43 P C 0.162 177.313 177.300 -0.249 0.000 1.150 43 P CA 1.501 64.610 63.100 0.015 0.000 0.832 43 P CB 0.468 32.248 31.700 0.133 0.000 0.787 44 A N -0.856 121.835 122.820 -0.215 0.000 2.565 44 A HA 0.387 4.708 4.320 0.001 0.000 0.298 44 A C -1.272 176.081 177.584 -0.384 0.000 1.062 44 A CA -0.680 51.137 52.037 -0.367 0.000 0.723 44 A CB 0.517 19.171 19.000 -0.578 0.000 1.282 44 A HN -0.190 nan 8.150 nan 0.000 0.400 45 D N 0.509 120.579 120.400 -0.550 0.000 2.419 45 D HA 0.368 5.008 4.640 0.001 0.000 0.236 45 D C 0.485 176.111 176.300 -1.123 0.000 1.165 45 D CA 0.952 54.158 54.000 -1.324 0.000 0.882 45 D CB -0.233 40.135 40.800 -0.720 0.000 1.201 45 D HN 0.598 nan 8.370 nan 0.000 0.443 46 F N -2.021 116.922 119.950 -1.679 0.000 3.084 46 F HA -0.264 4.264 4.527 0.001 0.000 0.286 46 F C 0.794 176.289 175.800 -0.509 0.000 0.855 46 F CA 0.779 58.268 58.000 -0.852 0.000 1.091 46 F CB -2.230 36.447 39.000 -0.538 0.000 1.177 46 F HN 0.266 nan 8.300 nan 0.000 0.542 47 T N -2.413 111.905 114.554 -0.394 0.000 2.888 47 T HA 0.561 4.911 4.350 0.001 0.000 0.284 47 T C -1.146 173.547 174.700 -0.010 0.000 1.017 47 T CA -1.576 60.437 62.100 -0.145 0.000 1.022 47 T CB 2.817 71.623 68.868 -0.104 0.000 1.013 47 T HN -0.155 nan 8.240 nan 0.000 0.465 48 P HA -0.023 nan 4.420 nan 0.000 0.217 48 P C 1.627 178.994 177.300 0.112 0.000 1.154 48 P CA 0.545 63.688 63.100 0.071 0.000 0.841 48 P CB -0.051 31.677 31.700 0.047 0.000 0.788 49 V N 0.590 120.568 119.914 0.106 0.000 2.379 49 V HA -0.210 3.910 4.120 0.001 0.000 0.245 49 V C 2.977 179.177 176.094 0.177 0.000 1.044 49 V CA 1.889 64.261 62.300 0.120 0.000 1.036 49 V CB -1.643 30.243 31.823 0.106 0.000 0.664 49 V HN 0.145 nan 8.190 nan 0.000 0.453 50 C N 0.050 119.487 119.300 0.228 0.000 2.385 50 C HA -0.236 4.225 4.460 0.001 0.000 0.275 50 C C 2.967 178.232 174.990 0.458 0.000 1.207 50 C CA 1.826 61.061 59.018 0.361 0.000 1.760 50 C CB -1.561 26.373 27.740 0.323 0.000 2.051 50 C HN 0.618 nan 8.230 nan 0.000 0.467 51 T N 1.192 115.997 114.554 0.419 0.000 2.652 51 T HA -0.229 4.121 4.350 0.001 0.000 0.267 51 T C 1.974 176.792 174.700 0.197 0.000 1.039 51 T CA 2.745 65.015 62.100 0.283 0.000 1.153 51 T CB -0.853 68.184 68.868 0.282 0.000 0.863 51 T HN 0.855 nan 8.240 nan 0.000 0.428 52 T N 1.055 115.712 114.554 0.172 0.000 2.737 52 T HA -0.182 4.169 4.350 0.001 0.000 0.269 52 T C 1.735 176.496 174.700 0.101 0.000 1.040 52 T CA 1.628 63.799 62.100 0.118 0.000 1.142 52 T CB -0.460 68.457 68.868 0.082 0.000 0.861 52 T HN 0.522 nan 8.240 nan 0.000 0.456 53 E N -0.020 120.264 120.200 0.142 0.000 2.076 53 E HA 0.063 4.414 4.350 0.001 0.000 0.190 53 E C 1.877 178.564 176.600 0.144 0.000 0.979 53 E CA 0.767 57.215 56.400 0.079 0.000 0.807 53 E CB -0.254 29.506 29.700 0.101 0.000 0.761 53 E HN 0.511 nan 8.360 nan 0.000 0.454 54 F N 0.818 120.843 119.950 0.125 0.000 2.126 54 F HA -0.230 4.298 4.527 0.001 0.000 0.299 54 F C 2.321 178.204 175.800 0.137 0.000 1.096 54 F CA 0.889 58.989 58.000 0.167 0.000 1.255 54 F CB -0.559 38.367 39.000 -0.123 0.000 0.997 54 F HN -0.126 nan 8.300 nan 0.000 0.479 55 V N -1.226 118.801 119.914 0.189 0.000 2.287 55 V HA -0.327 3.794 4.120 0.001 0.000 0.248 55 V C 2.517 178.665 176.094 0.091 0.000 1.053 55 V CA 2.135 64.501 62.300 0.110 0.000 1.027 55 V CB -1.042 30.832 31.823 0.085 0.000 0.646 55 V HN 0.416 nan 8.190 nan 0.000 0.447 56 S N -0.803 114.915 115.700 0.030 0.000 2.355 56 S HA -0.162 4.309 4.470 0.001 0.000 0.222 56 S C 1.904 176.456 174.600 -0.079 0.000 1.031 56 S CA 1.580 59.738 58.200 -0.069 0.000 0.993 56 S CB -0.460 62.633 63.200 -0.178 0.000 0.859 56 S HN 0.496 nan 8.310 nan 0.000 0.453 57 F N 1.921 121.834 119.950 -0.060 0.000 2.091 57 F HA -0.133 4.395 4.527 0.001 0.000 0.299 57 F C 2.716 178.649 175.800 0.222 0.000 1.103 57 F CA 1.192 59.170 58.000 -0.036 0.000 1.228 57 F CB -0.696 38.071 39.000 -0.390 0.000 0.984 57 F HN 0.306 nan 8.300 nan 0.000 0.477 58 A N 0.116 123.209 122.820 0.456 0.000 1.908 58 A HA -0.204 4.116 4.320 0.001 0.000 0.218 58 A C 2.217 179.953 177.584 0.252 0.000 1.181 58 A CA 1.479 53.717 52.037 0.335 0.000 0.627 58 A CB -0.491 18.591 19.000 0.137 0.000 0.818 58 A HN 0.168 nan 8.150 nan 0.000 0.445 59 R N -0.257 120.349 120.500 0.176 0.000 2.127 59 R HA -0.058 4.283 4.340 0.001 0.000 0.238 59 R C 1.566 177.965 176.300 0.164 0.000 1.134 59 R CA 1.444 57.623 56.100 0.132 0.000 0.975 59 R CB -0.604 29.738 30.300 0.070 0.000 0.865 59 R HN 0.590 nan 8.270 nan 0.000 0.447 60 R N -0.740 119.890 120.500 0.217 0.000 2.393 60 R HA 0.087 4.427 4.340 0.001 0.000 0.244 60 R C 1.178 177.695 176.300 0.362 0.000 0.920 60 R CA -0.253 55.960 56.100 0.189 0.000 1.076 60 R CB -0.087 30.282 30.300 0.114 0.000 1.119 60 R HN 0.097 nan 8.270 nan 0.000 0.524 61 Y N 2.423 122.895 120.300 0.287 0.000 2.139 61 Y HA -0.314 4.237 4.550 0.001 0.000 0.282 61 Y C 1.918 177.969 175.900 0.251 0.000 1.179 61 Y CA 1.797 60.089 58.100 0.320 0.000 1.161 61 Y CB 0.219 38.838 38.460 0.265 0.000 0.970 61 Y HN 0.023 nan 8.280 nan 0.000 0.511 62 E N -0.251 120.073 120.200 0.207 0.000 2.077 62 E HA -0.188 4.162 4.350 0.001 0.000 0.193 62 E C 1.836 178.446 176.600 0.016 0.000 0.989 62 E CA 1.383 57.834 56.400 0.084 0.000 0.800 62 E CB -0.461 29.299 29.700 0.100 0.000 0.746 62 E HN 0.559 nan 8.360 nan 0.000 0.452 63 D N 0.331 120.734 120.400 0.005 0.000 2.097 63 D HA -0.124 4.517 4.640 0.001 0.000 0.195 63 D C 1.932 178.103 176.300 -0.215 0.000 0.989 63 D CA 0.808 54.750 54.000 -0.097 0.000 0.827 63 D CB -0.504 40.200 40.800 -0.159 0.000 0.966 63 D HN 0.152 nan 8.370 nan 0.000 0.456 64 F N 0.970 120.865 119.950 -0.091 0.000 2.095 64 F HA -0.161 4.366 4.527 0.001 0.000 0.298 64 F C 2.640 178.352 175.800 -0.147 0.000 1.104 64 F CA 0.889 58.812 58.000 -0.129 0.000 1.232 64 F CB -0.250 38.672 39.000 -0.130 0.000 0.987 64 F HN -0.111 nan 8.300 nan 0.000 0.475 65 Q N 0.278 120.052 119.800 -0.043 0.000 2.167 65 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 65 Q C 2.246 178.230 176.000 -0.027 0.000 0.970 65 Q CA 1.113 56.868 55.803 -0.080 0.000 0.855 65 Q CB -0.461 28.173 28.738 -0.174 0.000 0.911 65 Q HN 0.432 nan 8.270 nan 0.000 0.438 66 R N -0.091 120.393 120.500 -0.026 0.000 2.159 66 R HA -0.050 4.290 4.340 0.001 0.000 0.237 66 R C 1.912 178.197 176.300 -0.026 0.000 1.131 66 R CA 0.716 56.806 56.100 -0.017 0.000 0.982 66 R CB -0.075 30.217 30.300 -0.012 0.000 0.868 66 R HN 0.200 nan 8.270 nan 0.000 0.453 67 L N -0.898 120.300 121.223 -0.042 0.000 2.585 67 L HA 0.199 4.540 4.340 0.001 0.000 0.226 67 L C 0.828 177.649 176.870 -0.082 0.000 1.113 67 L CA 0.160 54.951 54.840 -0.082 0.000 0.876 67 L CB 0.531 42.517 42.059 -0.122 0.000 1.072 67 L HN 0.369 nan 8.230 nan 0.000 0.468 68 G N 1.022 109.812 108.800 -0.017 0.000 2.256 68 G HA2 -0.218 3.742 3.960 0.001 0.000 0.272 68 G HA3 -0.218 3.742 3.960 0.001 0.000 0.272 68 G C -0.218 174.734 174.900 0.087 0.000 1.076 68 G CA 0.141 45.261 45.100 0.034 0.000 0.882 68 G HN 0.109 nan 8.290 nan 0.000 0.497 69 V N 0.299 120.269 119.914 0.093 0.000 2.495 69 V HA 0.537 4.658 4.120 0.001 0.000 0.298 69 V C -0.134 176.009 176.094 0.082 0.000 1.031 69 V CA -1.120 61.274 62.300 0.156 0.000 0.871 69 V CB 1.935 33.891 31.823 0.222 0.000 0.988 69 V HN 0.276 nan 8.190 nan 0.000 0.432 70 D N 3.049 123.469 120.400 0.033 0.000 2.277 70 D HA 0.625 5.266 4.640 0.001 0.000 0.250 70 D C -0.484 175.693 176.300 -0.206 0.000 1.032 70 D CA -0.170 53.806 54.000 -0.040 0.000 0.947 70 D CB 2.175 42.989 40.800 0.023 0.000 1.159 70 D HN 0.300 nan 8.370 nan 0.000 0.460 71 L N 1.386 122.482 121.223 -0.212 0.000 2.331 71 L HA 0.615 4.956 4.340 0.001 0.000 0.275 71 L C -0.158 176.505 176.870 -0.346 0.000 1.022 71 L CA -0.862 53.717 54.840 -0.435 0.000 0.812 71 L CB 1.896 43.472 42.059 -0.804 0.000 1.257 71 L HN 0.214 nan 8.230 nan 0.000 0.435 72 I N 1.005 121.311 120.570 -0.440 0.000 2.534 72 I HA 0.558 4.728 4.170 0.001 0.000 0.286 72 I C 0.151 175.829 176.117 -0.731 0.000 1.094 72 I CA -0.085 60.988 61.300 -0.378 0.000 1.055 72 I CB 1.548 39.404 38.000 -0.239 0.000 1.225 72 I HN 0.611 nan 8.210 nan 0.000 0.435 73 G N 5.996 114.379 108.800 -0.695 0.000 2.580 73 G HA2 0.588 4.549 3.960 0.001 0.000 0.278 73 G HA3 0.588 4.549 3.960 0.001 0.000 0.278 73 G C -1.469 173.224 174.900 -0.345 0.000 1.212 73 G CA -0.469 44.098 45.100 -0.888 0.000 0.939 73 G HN 0.660 nan 8.290 nan 0.000 0.513 74 L N 0.388 121.506 121.223 -0.176 0.000 2.614 74 L HA 0.588 4.928 4.340 0.001 0.000 0.264 74 L C -0.091 176.667 176.870 -0.186 0.000 0.940 74 L CA -0.193 54.588 54.840 -0.099 0.000 0.903 74 L CB 1.723 43.747 42.059 -0.057 0.000 1.306 74 L HN 0.936 nan 8.230 nan 0.000 0.410 75 S N 2.321 117.893 115.700 -0.212 0.000 2.794 75 S HA 0.564 5.035 4.470 0.001 0.000 0.299 75 S C 0.539 175.112 174.600 -0.045 0.000 1.179 75 S CA -0.061 57.974 58.200 -0.276 0.000 0.838 75 S CB 1.217 63.986 63.200 -0.719 0.000 1.206 75 S HN 1.313 nan 8.310 nan 0.000 0.523 76 V N -1.367 118.513 119.914 -0.056 0.000 3.623 76 V HA 0.274 4.395 4.120 0.001 0.000 0.271 76 V C 0.083 176.173 176.094 -0.007 0.000 1.248 76 V CA 0.221 62.522 62.300 0.001 0.000 1.156 76 V CB -1.283 30.565 31.823 0.042 0.000 0.870 76 V HN 0.691 nan 8.190 nan 0.000 0.453 77 D N 2.385 122.779 120.400 -0.011 0.000 2.360 77 D HA 0.231 4.872 4.640 0.001 0.000 0.242 77 D C 0.702 176.865 176.300 -0.229 0.000 1.184 77 D CA 0.868 54.832 54.000 -0.061 0.000 0.930 77 D CB 1.520 42.313 40.800 -0.011 0.000 1.161 77 D HN 0.600 nan 8.370 nan 0.000 0.447 78 S N -0.870 114.689 115.700 -0.236 0.000 2.614 78 S HA 0.098 4.568 4.470 0.001 0.000 0.265 78 S C 1.575 175.834 174.600 -0.567 0.000 1.303 78 S CA -0.561 57.463 58.200 -0.293 0.000 1.000 78 S CB 1.138 64.322 63.200 -0.026 0.000 0.935 78 S HN 0.342 nan 8.310 nan 0.000 0.551 79 V N -0.753 118.817 119.914 -0.573 0.000 2.407 79 V HA -0.095 4.025 4.120 0.001 0.000 0.248 79 V C 1.910 177.760 176.094 -0.407 0.000 1.055 79 V CA 1.512 63.495 62.300 -0.528 0.000 1.049 79 V CB -1.779 29.736 31.823 -0.514 0.000 0.662 79 V HN 0.825 nan 8.190 nan 0.000 0.455 80 F N 1.235 121.154 119.950 -0.052 0.000 2.069 80 F HA -0.127 4.400 4.527 0.001 0.000 0.298 80 F C 3.008 178.845 175.800 0.062 0.000 1.113 80 F CA 1.953 59.962 58.000 0.016 0.000 1.214 80 F CB -1.182 37.825 39.000 0.012 0.000 0.978 80 F HN 0.078 nan 8.300 nan 0.000 0.474 81 S N -0.890 114.915 115.700 0.175 0.000 2.374 81 S HA -0.226 4.245 4.470 0.001 0.000 0.227 81 S C 1.953 176.706 174.600 0.253 0.000 1.037 81 S CA 1.481 59.809 58.200 0.214 0.000 1.024 81 S CB -0.428 62.833 63.200 0.101 0.000 0.861 81 S HN 0.359 nan 8.310 nan 0.000 0.456 82 H N 0.868 120.005 119.070 0.113 0.000 2.321 82 H HA 0.038 4.595 4.556 0.001 0.000 0.300 82 H C 2.177 177.571 175.328 0.109 0.000 1.087 82 H CA 1.297 57.412 56.048 0.112 0.000 1.319 82 H CB -0.864 28.933 29.762 0.058 0.000 1.379 82 H HN 0.391 nan 8.280 nan 0.000 0.501 83 I N 0.863 121.565 120.570 0.220 0.000 2.127 83 I HA -0.281 3.890 4.170 0.001 0.000 0.241 83 I C 2.372 178.612 176.117 0.205 0.000 1.075 83 I CA 1.344 62.746 61.300 0.170 0.000 1.334 83 I CB -0.181 37.904 38.000 0.142 0.000 1.040 83 I HN 0.078 nan 8.210 nan 0.000 0.405 84 K N -0.270 120.299 120.400 0.281 0.000 2.103 84 K HA -0.248 4.073 4.320 0.001 0.000 0.207 84 K C 1.811 178.679 176.600 0.447 0.000 1.048 84 K CA 1.425 57.936 56.287 0.373 0.000 0.930 84 K CB -0.652 32.123 32.500 0.457 0.000 0.716 84 K HN 0.448 nan 8.250 nan 0.000 0.444 85 W N 2.518 123.817 121.300 -0.002 0.000 2.381 85 W HA -0.109 4.551 4.660 0.001 0.000 0.301 85 W C 1.708 178.136 176.519 -0.152 0.000 1.205 85 W CA 1.221 58.297 57.345 -0.449 0.000 1.285 85 W CB -0.159 28.779 29.460 -0.870 0.000 1.133 85 W HN 0.000 nan 8.180 nan 0.000 0.521 86 K N -0.090 120.233 120.400 -0.127 0.000 2.097 86 K HA -0.170 4.150 4.320 0.001 0.000 0.206 86 K C 1.869 178.447 176.600 -0.036 0.000 1.049 86 K CA 1.790 57.952 56.287 -0.208 0.000 0.933 86 K CB -0.287 32.112 32.500 -0.168 0.000 0.717 86 K HN 0.244 nan 8.250 nan 0.000 0.442 87 E N 0.042 120.294 120.200 0.088 0.000 2.047 87 E HA -0.217 4.133 4.350 0.001 0.000 0.191 87 E C 1.779 178.505 176.600 0.209 0.000 0.987 87 E CA 1.068 57.544 56.400 0.127 0.000 0.799 87 E CB -0.214 29.586 29.700 0.167 0.000 0.752 87 E HN 0.385 nan 8.360 nan 0.000 0.449 88 W N 1.888 123.261 121.300 0.122 0.000 2.302 88 W HA -0.285 4.376 4.660 0.001 0.000 0.320 88 W C 1.969 178.541 176.519 0.088 0.000 1.241 88 W CA 1.816 59.253 57.345 0.154 0.000 1.264 88 W CB -0.188 29.406 29.460 0.224 0.000 1.154 88 W HN -0.033 nan 8.180 nan 0.000 0.483 89 I N 0.188 121.008 120.570 0.416 0.000 2.208 89 I HA -0.328 3.843 4.170 0.001 0.000 0.245 89 I C 2.402 178.500 176.117 -0.031 0.000 1.097 89 I CA 2.058 63.470 61.300 0.186 0.000 1.363 89 I CB -0.940 37.030 38.000 -0.050 0.000 1.051 89 I HN 0.149 nan 8.210 nan 0.000 0.413 90 E N 1.309 121.483 120.200 -0.044 0.000 2.153 90 E HA -0.261 4.089 4.350 0.001 0.000 0.194 90 E C 2.367 178.911 176.600 -0.093 0.000 0.988 90 E CA 1.087 57.448 56.400 -0.065 0.000 0.811 90 E CB 0.043 29.712 29.700 -0.053 0.000 0.746 90 E HN 0.349 nan 8.360 nan 0.000 0.466 91 R N -1.090 119.343 120.500 -0.112 0.000 2.112 91 R HA -0.003 4.337 4.340 0.001 0.000 0.216 91 R C 1.800 177.881 176.300 -0.365 0.000 1.080 91 R CA 0.954 56.938 56.100 -0.194 0.000 0.996 91 R CB 0.081 30.294 30.300 -0.145 0.000 0.902 91 R HN 0.351 nan 8.270 nan 0.000 0.449 92 H N -1.107 117.630 119.070 -0.553 0.000 2.595 92 H HA 0.152 4.709 4.556 0.001 0.000 0.265 92 H C 1.400 176.493 175.328 -0.392 0.000 0.953 92 H CA 0.724 56.386 56.048 -0.643 0.000 1.197 92 H CB 0.836 29.774 29.762 -1.372 0.000 1.438 92 H HN 0.205 nan 8.280 nan 0.000 0.531 93 I N -0.892 119.576 120.570 -0.170 0.000 4.032 93 I HA 0.143 4.313 4.170 0.001 0.000 0.313 93 I C 1.225 177.315 176.117 -0.046 0.000 1.272 93 I CA 0.489 61.764 61.300 -0.040 0.000 1.307 93 I CB 1.008 39.043 38.000 0.058 0.000 1.155 93 I HN 0.201 nan 8.210 nan 0.000 0.431 94 G N 2.230 110.985 108.800 -0.075 0.000 2.212 94 G HA2 -0.181 3.780 3.960 0.001 0.000 0.255 94 G HA3 -0.181 3.780 3.960 0.001 0.000 0.255 94 G C -0.226 174.649 174.900 -0.042 0.000 1.062 94 G CA 0.008 45.070 45.100 -0.064 0.000 0.815 94 G HN 0.162 nan 8.290 nan 0.000 0.497 95 V N 0.320 120.209 119.914 -0.042 0.000 2.524 95 V HA 0.483 4.604 4.120 0.001 0.000 0.297 95 V C 0.562 176.618 176.094 -0.064 0.000 1.035 95 V CA -1.017 61.263 62.300 -0.034 0.000 0.867 95 V CB 1.768 33.585 31.823 -0.011 0.000 1.004 95 V HN 0.476 nan 8.190 nan 0.000 0.426 96 R N 4.863 125.320 120.500 -0.072 0.000 2.298 96 R HA 0.426 4.767 4.340 0.001 0.000 0.310 96 R C -0.656 175.541 176.300 -0.171 0.000 1.068 96 R CA -0.660 55.376 56.100 -0.107 0.000 0.957 96 R CB 0.652 30.900 30.300 -0.087 0.000 1.003 96 R HN 0.528 nan 8.270 nan 0.000 0.454 97 I N 8.505 128.929 120.570 -0.243 0.000 2.347 97 I HA 0.149 4.320 4.170 0.001 0.000 0.294 97 I C -1.545 174.279 176.117 -0.489 0.000 1.090 97 I CA -2.569 58.474 61.300 -0.430 0.000 1.314 97 I CB 0.933 38.651 38.000 -0.470 0.000 1.423 97 I HN 0.574 nan 8.210 nan 0.000 0.503 98 P HA 0.110 nan 4.420 nan 0.000 0.267 98 P C -0.111 177.067 177.300 -0.203 0.000 1.289 98 P CA 0.240 63.116 63.100 -0.374 0.000 0.866 98 P CB 0.120 31.497 31.700 -0.538 0.000 1.309 99 F N 0.254 120.134 119.950 -0.117 0.000 2.408 99 F HA 0.777 5.305 4.527 0.001 0.000 0.325 99 F C -2.504 173.129 175.800 -0.278 0.000 1.082 99 F CA -3.747 54.212 58.000 -0.069 0.000 1.032 99 F CB -0.756 38.251 39.000 0.011 0.000 1.259 99 F HN -0.331 nan 8.300 nan 0.000 0.503 100 P HA 0.333 nan 4.420 nan 0.000 0.274 100 P C -0.845 176.402 177.300 -0.088 0.000 1.231 100 P CA 0.022 62.836 63.100 -0.477 0.000 0.790 100 P CB 1.616 33.074 31.700 -0.403 0.000 0.951 101 I N 2.422 122.936 120.570 -0.094 0.000 2.499 101 I HA 0.357 4.528 4.170 0.001 0.000 0.288 101 I C 0.580 176.685 176.117 -0.020 0.000 1.048 101 I CA -1.150 60.109 61.300 -0.069 0.000 1.062 101 I CB 1.845 39.731 38.000 -0.190 0.000 1.238 101 I HN 0.152 nan 8.210 nan 0.000 0.426 102 I N 4.923 125.482 120.570 -0.020 0.000 2.618 102 I HA 0.198 4.369 4.170 0.001 0.000 0.284 102 I C 0.780 177.010 176.117 0.188 0.000 1.146 102 I CA 0.098 61.422 61.300 0.041 0.000 1.425 102 I CB 0.882 38.882 38.000 -0.001 0.000 1.383 102 I HN 0.650 nan 8.210 nan 0.000 0.562 103 A N 4.789 127.710 122.820 0.169 0.000 2.260 103 A HA 0.299 4.619 4.320 0.001 0.000 0.312 103 A C -0.157 177.449 177.584 0.036 0.000 1.321 103 A CA -0.347 51.764 52.037 0.123 0.000 0.928 103 A CB 0.202 19.123 19.000 -0.131 0.000 1.158 103 A HN 0.732 nan 8.150 nan 0.000 0.542 104 D N 3.541 123.968 120.400 0.044 0.000 3.018 104 D HA 0.256 4.897 4.640 0.001 0.000 0.331 104 D C -2.455 173.850 176.300 0.008 0.000 1.334 104 D CA -1.737 52.273 54.000 0.018 0.000 0.900 104 D CB 0.643 41.458 40.800 0.024 0.000 1.059 104 D HN 0.298 nan 8.370 nan 0.000 0.498 105 P HA 0.153 nan 4.420 nan 0.000 0.276 105 P C 0.100 177.405 177.300 0.009 0.000 1.230 105 P CA 0.159 63.259 63.100 0.000 0.000 0.776 105 P CB 1.895 33.589 31.700 -0.010 0.000 0.888 106 Q N 2.843 122.653 119.800 0.017 0.000 5.729 106 Q HA -0.118 4.223 4.340 0.001 0.000 0.277 106 Q C 1.163 177.175 176.000 0.019 0.000 0.982 106 Q CA 2.071 57.883 55.803 0.015 0.000 0.819 106 Q CB -2.432 26.311 28.738 0.009 0.000 0.574 106 Q HN 0.864 nan 8.270 nan 0.000 1.031 107 G N -0.454 108.361 108.800 0.024 0.000 2.258 107 G HA2 -0.382 3.579 3.960 0.001 0.000 0.274 107 G HA3 -0.382 3.579 3.960 0.001 0.000 0.274 107 G C 0.644 175.556 174.900 0.020 0.000 1.021 107 G CA 1.388 46.505 45.100 0.029 0.000 0.798 107 G HN 0.457 nan 8.290 nan 0.000 0.507 108 T N -0.534 114.027 114.554 0.011 0.000 2.674 108 T HA -0.129 4.221 4.350 0.001 0.000 0.265 108 T C 2.572 177.272 174.700 -0.001 0.000 1.039 108 T CA 2.113 64.215 62.100 0.003 0.000 1.150 108 T CB -0.310 68.558 68.868 -0.000 0.000 0.864 108 T HN 0.950 nan 8.240 nan 0.000 0.427 109 V N 1.713 121.629 119.914 0.003 0.000 2.307 109 V HA -0.039 4.082 4.120 0.001 0.000 0.245 109 V C 2.655 178.754 176.094 0.008 0.000 1.045 109 V CA 1.991 64.290 62.300 -0.002 0.000 1.024 109 V CB -1.276 30.551 31.823 0.006 0.000 0.651 109 V HN 0.486 nan 8.190 nan 0.000 0.449 110 A N 0.181 123.022 122.820 0.035 0.000 1.903 110 A HA -0.337 3.983 4.320 0.001 0.000 0.219 110 A C 2.408 180.030 177.584 0.063 0.000 1.191 110 A CA 2.567 54.645 52.037 0.068 0.000 0.638 110 A CB -0.842 18.204 19.000 0.076 0.000 0.823 110 A HN 0.636 nan 8.150 nan 0.000 0.451 111 R N -1.191 119.329 120.500 0.035 0.000 2.081 111 R HA -0.053 4.288 4.340 0.001 0.000 0.235 111 R C 2.539 178.841 176.300 0.003 0.000 1.131 111 R CA 1.305 57.417 56.100 0.021 0.000 0.960 111 R CB -0.217 30.087 30.300 0.007 0.000 0.856 111 R HN 0.476 nan 8.270 nan 0.000 0.436 112 R N 0.158 120.646 120.500 -0.020 0.000 2.120 112 R HA -0.096 4.244 4.340 0.001 0.000 0.234 112 R C 1.863 178.114 176.300 -0.082 0.000 1.123 112 R CA 1.081 57.146 56.100 -0.059 0.000 0.975 112 R CB -0.118 30.131 30.300 -0.085 0.000 0.866 112 R HN 0.280 nan 8.270 nan 0.000 0.446 113 L N -0.649 120.537 121.223 -0.062 0.000 2.592 113 L HA 0.184 4.525 4.340 0.001 0.000 0.227 113 L C 1.039 178.003 176.870 0.157 0.000 1.127 113 L CA 0.313 55.129 54.840 -0.040 0.000 0.884 113 L CB 0.191 42.169 42.059 -0.134 0.000 1.065 113 L HN 0.351 nan 8.230 nan 0.000 0.457 114 G N 0.746 109.610 108.800 0.107 0.000 2.176 114 G HA2 -0.288 3.673 3.960 0.001 0.000 0.252 114 G HA3 -0.288 3.673 3.960 0.001 0.000 0.252 114 G C 0.627 175.663 174.900 0.227 0.000 1.024 114 G CA 0.207 45.374 45.100 0.113 0.000 0.755 114 G HN 0.367 nan 8.290 nan 0.000 0.507 115 L N -0.772 120.620 121.223 0.281 0.000 2.591 115 L HA 0.314 4.655 4.340 0.001 0.000 0.228 115 L C 1.324 178.408 176.870 0.357 0.000 1.133 115 L CA 0.085 55.153 54.840 0.379 0.000 0.880 115 L CB 0.129 42.389 42.059 0.334 0.000 1.033 115 L HN 0.238 nan 8.230 nan 0.000 0.450 116 L N 0.314 121.682 121.223 0.242 0.000 2.282 116 L HA 0.213 4.554 4.340 0.001 0.000 0.287 116 L C -0.156 176.809 176.870 0.158 0.000 1.075 116 L CA -0.261 54.685 54.840 0.177 0.000 0.839 116 L CB 0.157 42.267 42.059 0.085 0.000 1.219 116 L HN 0.104 nan 8.230 nan 0.000 0.434 117 H N 1.151 120.235 119.070 0.024 0.000 2.585 117 H HA 0.416 4.973 4.556 0.001 0.000 0.338 117 H C 0.668 175.994 175.328 -0.003 0.000 1.295 117 H CA -0.191 55.855 56.048 -0.002 0.000 1.356 117 H CB 1.432 31.193 29.762 -0.002 0.000 1.736 117 H HN 0.503 nan 8.280 nan 0.000 0.629 118 A N 0.018 122.891 122.820 0.088 0.000 2.238 118 A HA -0.033 4.288 4.320 0.001 0.000 0.208 118 A C 1.756 179.367 177.584 0.045 0.000 1.177 118 A CA 0.558 52.617 52.037 0.037 0.000 0.804 118 A CB -0.468 18.536 19.000 0.007 0.000 0.823 118 A HN 0.787 nan 8.150 nan 0.000 0.482 119 E N -0.201 120.044 120.200 0.075 0.000 2.209 119 E HA -0.079 4.271 4.350 0.001 0.000 0.196 119 E C 0.218 176.839 176.600 0.034 0.000 0.993 119 E CA 1.054 57.488 56.400 0.056 0.000 0.819 119 E CB 0.040 29.784 29.700 0.073 0.000 0.745 119 E HN 0.457 nan 8.360 nan 0.000 0.477 120 S N -2.763 112.955 115.700 0.031 0.000 2.556 120 S HA 0.451 4.921 4.470 0.001 0.000 0.280 120 S C -0.286 174.303 174.600 -0.019 0.000 1.141 120 S CA -0.144 58.048 58.200 -0.014 0.000 0.883 120 S CB 1.541 64.728 63.200 -0.022 0.000 1.103 120 S HN 0.026 nan 8.310 nan 0.000 0.453 121 A N 2.623 125.408 122.820 -0.059 0.000 2.030 121 A HA 0.179 4.500 4.320 0.001 0.000 0.215 121 A C 1.873 179.430 177.584 -0.046 0.000 1.164 121 A CA 1.736 53.748 52.037 -0.043 0.000 0.697 121 A CB -0.771 18.199 19.000 -0.049 0.000 0.827 121 A HN 1.223 nan 8.150 nan 0.000 0.457 122 T N -3.535 110.953 114.554 -0.111 0.000 3.087 122 T HA 0.187 4.537 4.350 0.001 0.000 0.237 122 T C 0.630 175.359 174.700 0.048 0.000 0.990 122 T CA 0.198 62.237 62.100 -0.101 0.000 1.160 122 T CB -0.332 68.376 68.868 -0.266 0.000 0.923 122 T HN 0.347 nan 8.240 nan 0.000 0.442 123 H N 2.865 121.949 119.070 0.022 0.000 2.463 123 H HA 0.532 5.088 4.556 0.001 0.000 0.332 123 H C 0.601 175.956 175.328 0.046 0.000 1.127 123 H CA -0.703 55.358 56.048 0.021 0.000 1.238 123 H CB 0.979 30.751 29.762 0.016 0.000 1.478 123 H HN 0.487 nan 8.280 nan 0.000 0.499 124 T N -0.756 113.900 114.554 0.170 0.000 2.855 124 T HA 0.139 4.489 4.350 0.001 0.000 0.322 124 T C 0.909 175.699 174.700 0.149 0.000 1.088 124 T CA -0.537 61.652 62.100 0.148 0.000 1.104 124 T CB 0.535 69.477 68.868 0.123 0.000 0.996 124 T HN 0.240 nan 8.240 nan 0.000 0.549 125 V N 1.873 121.868 119.914 0.134 0.000 3.489 125 V HA 0.278 4.399 4.120 0.001 0.000 0.297 125 V C 1.258 177.441 176.094 0.148 0.000 1.071 125 V CA -0.729 61.623 62.300 0.086 0.000 1.074 125 V CB 0.804 32.552 31.823 -0.124 0.000 1.188 125 V HN 0.920 nan 8.190 nan 0.000 0.458 126 R N 2.050 122.646 120.500 0.161 0.000 4.138 126 R HA 0.304 4.644 4.340 0.001 0.000 0.206 126 R C 0.229 176.621 176.300 0.155 0.000 1.667 126 R CA -0.018 56.200 56.100 0.196 0.000 1.481 126 R CB -0.133 30.291 30.300 0.206 0.000 1.388 126 R HN 0.732 nan 8.270 nan 0.000 0.776 127 G N 0.554 109.433 108.800 0.132 0.000 2.400 127 G HA2 0.397 4.358 3.960 0.001 0.000 0.301 127 G HA3 0.397 4.358 3.960 0.001 0.000 0.301 127 G C -0.677 174.158 174.900 -0.108 0.000 1.154 127 G CA -0.372 44.672 45.100 -0.094 0.000 0.852 127 G HN 0.245 nan 8.290 nan 0.000 0.511 128 V N 1.462 121.152 119.914 -0.373 0.000 2.638 128 V HA 0.819 4.940 4.120 0.001 0.000 0.306 128 V C -1.582 174.230 176.094 -0.470 0.000 1.052 128 V CA -1.239 60.946 62.300 -0.192 0.000 0.885 128 V CB 1.366 33.173 31.823 -0.025 0.000 0.999 128 V HN 0.487 nan 8.190 nan 0.000 0.424 129 F N 6.191 126.115 119.950 -0.043 0.000 2.426 129 F HA 0.641 5.169 4.527 0.001 0.000 0.348 129 F C 0.223 175.950 175.800 -0.122 0.000 1.124 129 F CA -0.666 57.307 58.000 -0.044 0.000 1.008 129 F CB 1.734 40.779 39.000 0.077 0.000 1.139 129 F HN 0.359 nan 8.300 nan 0.000 0.452 130 I N 4.407 124.979 120.570 0.003 0.000 2.336 130 I HA 0.463 4.634 4.170 0.001 0.000 0.292 130 I C -0.819 175.196 176.117 -0.171 0.000 0.991 130 I CA -0.766 60.511 61.300 -0.038 0.000 1.227 130 I CB 1.313 39.355 38.000 0.069 0.000 1.366 130 I HN 0.212 nan 8.210 nan 0.000 0.466 131 V N 5.169 124.832 119.914 -0.418 0.000 2.588 131 V HA 0.294 4.414 4.120 0.001 0.000 0.304 131 V C -0.494 175.105 176.094 -0.825 0.000 1.042 131 V CA -0.773 61.123 62.300 -0.673 0.000 0.877 131 V CB 1.959 33.032 31.823 -1.251 0.000 0.996 131 V HN 0.793 nan 8.190 nan 0.000 0.425 132 D N 3.945 123.734 120.400 -1.018 0.000 2.478 132 D HA 0.503 5.143 4.640 0.001 0.000 0.263 132 D C 1.099 176.868 176.300 -0.885 0.000 1.153 132 D CA -0.122 52.814 54.000 -1.774 0.000 1.038 132 D CB 1.677 41.461 40.800 -1.694 0.000 1.120 132 D HN 0.493 nan 8.370 nan 0.000 0.564 133 A N -0.147 122.273 122.820 -0.666 0.000 2.125 133 A HA -0.115 4.206 4.320 0.001 0.000 0.219 133 A C 2.017 179.561 177.584 -0.067 0.000 1.156 133 A CA 0.929 52.889 52.037 -0.128 0.000 0.671 133 A CB -0.605 18.451 19.000 0.093 0.000 0.794 133 A HN 0.534 nan 8.150 nan 0.000 0.459 134 R N -1.683 118.746 120.500 -0.117 0.000 2.299 134 R HA 0.195 4.536 4.340 0.001 0.000 0.197 134 R C 1.307 177.583 176.300 -0.040 0.000 0.971 134 R CA 0.658 56.725 56.100 -0.054 0.000 1.030 134 R CB 0.026 30.293 30.300 -0.055 0.000 0.932 134 R HN 0.659 nan 8.270 nan 0.000 0.477 135 G N -0.123 108.633 108.800 -0.073 0.000 2.179 135 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 135 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 135 G C -0.041 174.848 174.900 -0.019 0.000 0.990 135 G CA -0.194 44.906 45.100 -0.000 0.000 0.646 135 G HN 0.108 nan 8.290 nan 0.000 0.517 136 V N 2.037 121.884 119.914 -0.113 0.000 2.439 136 V HA 0.508 4.629 4.120 0.001 0.000 0.282 136 V C 1.089 177.111 176.094 -0.121 0.000 1.039 136 V CA -0.748 61.502 62.300 -0.083 0.000 0.913 136 V CB 1.657 33.424 31.823 -0.093 0.000 0.983 136 V HN 0.304 nan 8.190 nan 0.000 0.460 137 I N 6.088 126.648 120.570 -0.017 0.000 2.517 137 I HA 0.150 4.321 4.170 0.001 0.000 0.285 137 I C 1.353 177.456 176.117 -0.023 0.000 1.106 137 I CA 0.006 61.316 61.300 0.017 0.000 1.402 137 I CB 0.469 38.558 38.000 0.148 0.000 1.399 137 I HN 0.632 nan 8.210 nan 0.000 0.535 138 R N 3.488 123.951 120.500 -0.061 0.000 2.175 138 R HA 0.266 4.606 4.340 0.001 0.000 0.202 138 R C 0.063 176.373 176.300 0.017 0.000 1.018 138 R CA 0.543 56.623 56.100 -0.034 0.000 1.029 138 R CB 0.178 30.437 30.300 -0.067 0.000 0.959 138 R HN 0.556 nan 8.270 nan 0.000 0.480 139 T N 0.582 115.144 114.554 0.015 0.000 2.957 139 T HA 0.522 4.872 4.350 0.001 0.000 0.336 139 T C -0.996 173.667 174.700 -0.062 0.000 1.462 139 T CA -0.581 61.519 62.100 -0.000 0.000 1.073 139 T CB 2.448 71.326 68.868 0.018 0.000 1.319 139 T HN -0.118 nan 8.240 nan 0.000 0.485 140 M N 2.691 122.218 119.600 -0.122 0.000 2.446 140 M HA 0.666 5.146 4.480 0.001 0.000 0.294 140 M C -1.624 174.466 176.300 -0.350 0.000 1.158 140 M CA -0.692 54.396 55.300 -0.352 0.000 0.899 140 M CB 2.358 34.733 32.600 -0.376 0.000 1.687 140 M HN 0.313 nan 8.290 nan 0.000 0.455 141 L N 1.959 122.857 121.223 -0.541 0.000 2.409 141 L HA 0.616 4.957 4.340 0.001 0.000 0.262 141 L C -1.751 174.807 176.870 -0.520 0.000 0.992 141 L CA -0.822 53.835 54.840 -0.305 0.000 0.817 141 L CB 2.108 44.166 42.059 -0.000 0.000 1.350 141 L HN 0.641 nan 8.230 nan 0.000 0.411 142 Y N 0.991 121.307 120.300 0.026 0.000 2.535 142 Y HA 0.440 4.991 4.550 0.001 0.000 0.341 142 Y C -0.746 175.154 175.900 -0.001 0.000 1.041 142 Y CA -0.647 57.448 58.100 -0.007 0.000 1.307 142 Y CB 0.818 39.213 38.460 -0.108 0.000 1.095 142 Y HN 0.288 nan 8.280 nan 0.000 0.534 143 Y N 4.215 124.538 120.300 0.040 0.000 2.307 143 Y HA 0.445 4.996 4.550 0.001 0.000 0.324 143 Y C -2.002 173.926 175.900 0.047 0.000 1.238 143 Y CA -2.480 55.644 58.100 0.039 0.000 1.280 143 Y CB 0.768 39.245 38.460 0.028 0.000 1.248 143 Y HN 0.304 nan 8.280 nan 0.000 0.508 144 P HA 0.182 nan 4.420 nan 0.000 0.283 144 P C 0.084 177.471 177.300 0.145 0.000 1.278 144 P CA -0.625 62.548 63.100 0.122 0.000 0.834 144 P CB 1.017 32.764 31.700 0.078 0.000 1.150 145 M N -0.307 119.366 119.600 0.122 0.000 2.374 145 M HA -0.067 4.414 4.480 0.001 0.000 0.264 145 M C 1.414 177.782 176.300 0.112 0.000 1.067 145 M CA 1.655 57.031 55.300 0.128 0.000 1.103 145 M CB -0.944 31.731 32.600 0.124 0.000 1.402 145 M HN 0.224 nan 8.290 nan 0.000 0.444 146 E N 1.469 121.727 120.200 0.096 0.000 2.511 146 E HA 0.053 4.403 4.350 0.001 0.000 0.196 146 E C 0.229 176.884 176.600 0.092 0.000 1.066 146 E CA 0.300 56.750 56.400 0.083 0.000 0.871 146 E CB 0.126 29.864 29.700 0.063 0.000 0.863 146 E HN 0.641 nan 8.360 nan 0.000 0.520 147 L N 1.120 122.418 121.223 0.126 0.000 2.381 147 L HA 0.563 4.904 4.340 0.001 0.000 0.274 147 L C -0.208 176.765 176.870 0.172 0.000 0.988 147 L CA -0.632 54.300 54.840 0.154 0.000 0.824 147 L CB 1.876 44.054 42.059 0.198 0.000 1.263 147 L HN 0.047 nan 8.230 nan 0.000 0.410 148 G N 3.810 112.669 108.800 0.097 0.000 2.425 148 G HA2 0.495 4.456 3.960 0.001 0.000 0.302 148 G HA3 0.495 4.456 3.960 0.001 0.000 0.302 148 G C -0.346 174.469 174.900 -0.142 0.000 1.159 148 G CA -0.583 44.516 45.100 -0.001 0.000 0.865 148 G HN 0.659 nan 8.290 nan 0.000 0.515 149 R N -0.711 119.562 120.500 -0.379 0.000 2.637 149 R HA 0.266 4.607 4.340 0.001 0.000 0.269 149 R C -0.470 175.593 176.300 -0.394 0.000 1.089 149 R CA -0.683 54.978 56.100 -0.733 0.000 1.177 149 R CB 0.677 30.511 30.300 -0.777 0.000 1.091 149 R HN 0.308 nan 8.270 nan 0.000 0.540 150 L N 2.510 123.537 121.223 -0.328 0.000 2.288 150 L HA 0.114 4.455 4.340 0.001 0.000 0.283 150 L C 0.568 177.272 176.870 -0.277 0.000 1.072 150 L CA 0.238 54.953 54.840 -0.208 0.000 0.862 150 L CB 1.254 43.265 42.059 -0.079 0.000 1.245 150 L HN 0.526 nan 8.230 nan 0.000 0.432 151 V N 3.143 122.832 119.914 -0.375 0.000 2.490 151 V HA -0.202 3.919 4.120 0.001 0.000 0.250 151 V C 1.634 177.539 176.094 -0.315 0.000 1.061 151 V CA 1.752 63.761 62.300 -0.486 0.000 1.064 151 V CB -0.601 30.734 31.823 -0.813 0.000 0.670 151 V HN 0.742 nan 8.190 nan 0.000 0.461 152 D N 0.011 120.262 120.400 -0.249 0.000 2.265 152 D HA -0.213 4.428 4.640 0.001 0.000 0.208 152 D C 2.116 178.304 176.300 -0.186 0.000 0.977 152 D CA 1.452 55.317 54.000 -0.225 0.000 0.871 152 D CB 0.039 40.777 40.800 -0.103 0.000 0.925 152 D HN 0.555 nan 8.370 nan 0.000 0.485 153 E N 0.884 121.008 120.200 -0.128 0.000 2.158 153 E HA -0.052 4.299 4.350 0.001 0.000 0.191 153 E C 2.064 178.621 176.600 -0.072 0.000 0.982 153 E CA 0.397 56.758 56.400 -0.065 0.000 0.823 153 E CB -0.220 29.470 29.700 -0.016 0.000 0.766 153 E HN 0.270 nan 8.360 nan 0.000 0.468 154 I N 0.130 120.644 120.570 -0.092 0.000 2.353 154 I HA -0.202 3.969 4.170 0.001 0.000 0.248 154 I C 2.129 178.211 176.117 -0.059 0.000 1.119 154 I CA 0.600 61.893 61.300 -0.012 0.000 1.417 154 I CB -0.136 37.906 38.000 0.070 0.000 1.078 154 I HN 0.163 nan 8.210 nan 0.000 0.421 155 L N 0.231 121.275 121.223 -0.297 0.000 2.017 155 L HA -0.213 4.128 4.340 0.001 0.000 0.208 155 L C 2.798 179.369 176.870 -0.497 0.000 1.073 155 L CA 1.312 55.735 54.840 -0.695 0.000 0.745 155 L CB -0.568 40.642 42.059 -1.416 0.000 0.894 155 L HN 0.208 nan 8.230 nan 0.000 0.432 156 R N 0.514 120.860 120.500 -0.256 0.000 2.103 156 R HA -0.214 4.127 4.340 0.001 0.000 0.242 156 R C 2.253 178.595 176.300 0.070 0.000 1.142 156 R CA 1.751 57.900 56.100 0.081 0.000 0.960 156 R CB -0.308 30.076 30.300 0.141 0.000 0.858 156 R HN 0.295 nan 8.270 nan 0.000 0.439 157 I N 0.338 120.920 120.570 0.020 0.000 2.133 157 I HA -0.275 3.896 4.170 0.001 0.000 0.238 157 I C 2.431 178.560 176.117 0.021 0.000 1.074 157 I CA 1.397 62.721 61.300 0.039 0.000 1.342 157 I CB -0.295 37.733 38.000 0.048 0.000 1.053 157 I HN 0.112 nan 8.210 nan 0.000 0.404 158 V N -1.274 118.636 119.914 -0.006 0.000 2.332 158 V HA -0.259 3.861 4.120 0.001 0.000 0.248 158 V C 2.517 178.480 176.094 -0.219 0.000 1.055 158 V CA 1.635 63.878 62.300 -0.095 0.000 1.038 158 V CB -0.939 30.841 31.823 -0.073 0.000 0.651 158 V HN 0.321 nan 8.190 nan 0.000 0.450 159 K N 1.261 121.595 120.400 -0.110 0.000 2.009 159 K HA -0.106 4.215 4.320 0.001 0.000 0.210 159 K C 2.360 178.942 176.600 -0.031 0.000 1.049 159 K CA 2.067 58.334 56.287 -0.034 0.000 0.929 159 K CB -0.898 31.718 32.500 0.193 0.000 0.714 159 K HN 0.595 nan 8.250 nan 0.000 0.440 160 A N 1.358 124.187 122.820 0.016 0.000 1.940 160 A HA -0.147 4.174 4.320 0.001 0.000 0.219 160 A C 2.414 179.907 177.584 -0.151 0.000 1.176 160 A CA 1.365 53.337 52.037 -0.110 0.000 0.631 160 A CB -0.570 18.405 19.000 -0.043 0.000 0.814 160 A HN 0.313 nan 8.150 nan 0.000 0.446 161 L N -0.917 120.263 121.223 -0.072 0.000 2.056 161 L HA -0.180 4.161 4.340 0.001 0.000 0.207 161 L C 2.545 179.407 176.870 -0.013 0.000 1.078 161 L CA 1.624 56.469 54.840 0.007 0.000 0.749 161 L CB -0.356 41.815 42.059 0.186 0.000 0.901 161 L HN 0.379 nan 8.230 nan 0.000 0.433 162 K N -0.250 120.043 120.400 -0.179 0.000 2.211 162 K HA -0.111 4.210 4.320 0.001 0.000 0.203 162 K C 2.044 178.585 176.600 -0.098 0.000 1.050 162 K CA 0.908 57.083 56.287 -0.186 0.000 0.945 162 K CB 0.038 32.307 32.500 -0.385 0.000 0.732 162 K HN 0.296 nan 8.250 nan 0.000 0.451 163 L N -0.138 121.011 121.223 -0.123 0.000 2.068 163 L HA -0.044 4.297 4.340 0.001 0.000 0.204 163 L C 2.508 179.304 176.870 -0.123 0.000 1.076 163 L CA 1.014 55.782 54.840 -0.121 0.000 0.753 163 L CB -0.919 41.030 42.059 -0.183 0.000 0.910 163 L HN 0.306 nan 8.230 nan 0.000 0.439 164 G N 0.384 109.090 108.800 -0.158 0.000 2.624 164 G HA2 -0.377 3.584 3.960 0.001 0.000 0.221 164 G HA3 -0.377 3.584 3.960 0.001 0.000 0.221 164 G C 1.068 175.949 174.900 -0.032 0.000 1.169 164 G CA 1.517 46.556 45.100 -0.101 0.000 0.771 164 G HN 0.324 nan 8.290 nan 0.000 0.598 165 D N 0.529 120.935 120.400 0.011 0.000 2.084 165 D HA -0.086 4.555 4.640 0.001 0.000 0.194 165 D C 3.048 179.367 176.300 0.033 0.000 0.990 165 D CA 1.714 55.744 54.000 0.050 0.000 0.826 165 D CB -0.566 40.306 40.800 0.120 0.000 0.971 165 D HN 0.440 nan 8.370 nan 0.000 0.453 166 S N 0.064 115.775 115.700 0.018 0.000 2.406 166 S HA 0.001 4.471 4.470 0.001 0.000 0.228 166 S C 2.099 176.707 174.600 0.014 0.000 1.020 166 S CA 0.435 58.646 58.200 0.019 0.000 0.965 166 S CB -0.193 63.015 63.200 0.013 0.000 0.798 166 S HN 0.203 nan 8.310 nan 0.000 0.488 167 L N 0.246 121.469 121.223 -0.001 0.000 2.529 167 L HA 0.281 4.622 4.340 0.001 0.000 0.223 167 L C 0.068 176.940 176.870 0.004 0.000 1.113 167 L CA -0.025 54.816 54.840 0.002 0.000 0.861 167 L CB -0.336 41.715 42.059 -0.012 0.000 1.012 167 L HN 0.161 nan 8.230 nan 0.000 0.461 168 K N 1.178 121.578 120.400 0.001 0.000 3.244 168 K HA -0.140 4.181 4.320 0.001 0.000 0.270 168 K C -0.526 176.066 176.600 -0.013 0.000 1.016 168 K CA 0.373 56.663 56.287 0.004 0.000 0.754 168 K CB -0.882 31.630 32.500 0.021 0.000 1.326 168 K HN 0.161 nan 8.250 nan 0.000 0.465 169 R N -0.332 120.144 120.500 -0.039 0.000 2.807 169 R HA 0.707 5.048 4.340 0.001 0.000 0.276 169 R C -0.233 176.016 176.300 -0.085 0.000 0.979 169 R CA -0.469 55.594 56.100 -0.062 0.000 0.928 169 R CB 1.844 32.097 30.300 -0.078 0.000 1.191 169 R HN 0.234 nan 8.270 nan 0.000 0.471 170 A N 1.050 123.819 122.820 -0.084 0.000 2.269 170 A HA 0.683 5.003 4.320 0.001 0.000 0.319 170 A C -0.616 176.875 177.584 -0.155 0.000 1.110 170 A CA -0.538 51.439 52.037 -0.100 0.000 0.847 170 A CB 1.083 20.040 19.000 -0.072 0.000 1.161 170 A HN 0.315 nan 8.150 nan 0.000 0.497 171 V N 2.873 122.685 119.914 -0.170 0.000 2.444 171 V HA 0.402 4.522 4.120 0.001 0.000 0.294 171 V C -2.046 173.980 176.094 -0.114 0.000 1.022 171 V CA -1.115 61.036 62.300 -0.249 0.000 0.850 171 V CB 1.257 32.878 31.823 -0.337 0.000 0.992 171 V HN 0.941 nan 8.190 nan 0.000 0.426 172 P HA 0.293 nan 4.420 nan 0.000 0.272 172 P C -0.154 177.181 177.300 0.058 0.000 1.240 172 P CA -0.249 62.852 63.100 0.003 0.000 0.791 172 P CB 0.726 32.446 31.700 0.034 0.000 0.978 173 A N 1.597 124.435 122.820 0.030 0.000 2.587 173 A HA 0.006 4.327 4.320 0.001 0.000 0.235 173 A C 0.804 178.433 177.584 0.075 0.000 1.044 173 A CA 0.721 52.782 52.037 0.041 0.000 0.754 173 A CB -0.884 18.126 19.000 0.017 0.000 0.968 173 A HN 0.754 nan 8.150 nan 0.000 0.509 174 D N -0.725 119.725 120.400 0.083 0.000 3.076 174 D HA -0.182 4.458 4.640 0.001 0.000 0.218 174 D C -0.240 176.115 176.300 0.092 0.000 1.156 174 D CA 1.466 55.507 54.000 0.067 0.000 0.921 174 D CB -1.876 38.936 40.800 0.020 0.000 1.113 174 D HN 0.812 nan 8.370 nan 0.000 0.418 175 W N 3.046 124.329 121.300 -0.028 0.000 2.223 175 W HA 0.197 4.858 4.660 0.001 0.000 0.334 175 W C -1.452 175.055 176.519 -0.020 0.000 1.334 175 W CA -0.827 56.501 57.345 -0.029 0.000 1.246 175 W CB 0.583 30.027 29.460 -0.026 0.000 1.184 175 W HN -0.120 nan 8.180 nan 0.000 0.563 176 P HA 0.038 nan 4.420 nan 0.000 0.253 176 P C -0.445 176.515 177.300 -0.566 0.000 1.459 176 P CA 0.489 62.758 63.100 -1.386 0.000 0.908 176 P CB 0.265 31.007 31.700 -1.597 0.000 1.470 177 N N 0.898 119.425 118.700 -0.289 0.000 2.635 177 N HA 0.058 4.799 4.740 0.001 0.000 0.307 177 N C -0.046 175.407 175.510 -0.094 0.000 1.433 177 N CA -0.129 52.817 53.050 -0.173 0.000 0.973 177 N CB -0.160 38.246 38.487 -0.136 0.000 1.304 177 N HN 0.265 nan 8.380 nan 0.000 0.507 178 N N 0.868 119.526 118.700 -0.069 0.000 2.518 178 N HA 0.008 4.748 4.740 0.001 0.000 0.266 178 N C 0.457 175.930 175.510 -0.063 0.000 1.196 178 N CA 0.227 53.259 53.050 -0.030 0.000 0.947 178 N CB 1.222 39.712 38.487 0.005 0.000 1.098 178 N HN 0.146 nan 8.380 nan 0.000 0.450 179 E N 2.602 122.773 120.200 -0.048 0.000 2.285 179 E HA -0.037 4.314 4.350 0.001 0.000 0.194 179 E C 1.356 177.915 176.600 -0.068 0.000 0.997 179 E CA 0.845 57.215 56.400 -0.051 0.000 0.845 179 E CB 0.267 29.948 29.700 -0.031 0.000 0.782 179 E HN 0.661 nan 8.360 nan 0.000 0.491 180 I N 0.723 121.243 120.570 -0.083 0.000 2.296 180 I HA -0.062 4.108 4.170 0.001 0.000 0.242 180 I C 2.259 178.210 176.117 -0.277 0.000 1.087 180 I CA 0.887 62.108 61.300 -0.133 0.000 1.393 180 I CB -0.116 37.832 38.000 -0.086 0.000 1.093 180 I HN 0.104 nan 8.210 nan 0.000 0.421 181 I N -1.672 118.660 120.570 -0.395 0.000 4.025 181 I HA 0.520 4.691 4.170 0.001 0.000 0.336 181 I C 1.238 177.113 176.117 -0.403 0.000 1.390 181 I CA 0.144 60.992 61.300 -0.754 0.000 1.099 181 I CB 0.060 37.173 38.000 -1.478 0.000 1.049 181 I HN 0.301 nan 8.210 nan 0.000 0.394 182 G N 3.864 112.545 108.800 -0.200 0.000 2.602 182 G HA2 -0.410 3.550 3.960 0.001 0.000 0.310 182 G HA3 -0.410 3.550 3.960 0.001 0.000 0.310 182 G C 0.752 175.598 174.900 -0.090 0.000 1.183 182 G CA 0.848 45.876 45.100 -0.120 0.000 0.979 182 G HN 0.764 nan 8.290 nan 0.000 0.545 183 E N 2.085 122.246 120.200 -0.065 0.000 2.489 183 E HA 0.366 4.716 4.350 0.001 0.000 0.193 183 E C 1.310 178.134 176.600 0.373 0.000 1.057 183 E CA 0.420 56.824 56.400 0.007 0.000 0.866 183 E CB -0.272 29.352 29.700 -0.126 0.000 0.916 183 E HN 0.971 nan 8.360 nan 0.000 0.500 184 G N 1.518 110.454 108.800 0.227 0.000 2.647 184 G HA2 0.259 4.220 3.960 0.001 0.000 0.234 184 G HA3 0.259 4.220 3.960 0.001 0.000 0.234 184 G C -0.363 174.711 174.900 0.290 0.000 1.252 184 G CA -0.240 45.051 45.100 0.318 0.000 0.846 184 G HN 0.169 nan 8.290 nan 0.000 0.589 185 L N 0.465 121.844 121.223 0.260 0.000 2.342 185 L HA 0.481 4.821 4.340 0.001 0.000 0.271 185 L C -0.039 176.919 176.870 0.147 0.000 1.008 185 L CA -0.887 54.005 54.840 0.086 0.000 0.818 185 L CB 2.231 44.276 42.059 -0.024 0.000 1.296 185 L HN 0.337 nan 8.230 nan 0.000 0.427 186 I N 2.068 122.674 120.570 0.059 0.000 2.331 186 I HA 0.188 4.358 4.170 0.001 0.000 0.292 186 I C -0.159 175.951 176.117 -0.011 0.000 0.998 186 I CA -0.658 60.686 61.300 0.073 0.000 1.267 186 I CB 1.738 39.744 38.000 0.009 0.000 1.386 186 I HN 0.216 nan 8.210 nan 0.000 0.476 187 V N 8.491 128.371 119.914 -0.057 0.000 2.521 187 V HA 0.122 4.242 4.120 0.001 0.000 0.286 187 V C -2.034 174.044 176.094 -0.026 0.000 1.034 187 V CA -1.436 60.792 62.300 -0.120 0.000 1.045 187 V CB 0.118 31.727 31.823 -0.358 0.000 0.974 187 V HN 0.618 nan 8.190 nan 0.000 0.480 188 P HA 0.136 nan 4.420 nan 0.000 0.264 188 P C -2.345 175.001 177.300 0.077 0.000 1.193 188 P CA -0.634 62.483 63.100 0.028 0.000 0.763 188 P CB -0.168 31.548 31.700 0.027 0.000 0.810 189 P HA 0.164 nan 4.420 nan 0.000 0.269 189 P C -2.453 174.986 177.300 0.233 0.000 1.215 189 P CA -1.220 61.990 63.100 0.184 0.000 0.780 189 P CB -0.769 31.038 31.700 0.178 0.000 0.898 190 P HA 0.076 nan 4.420 nan 0.000 0.269 190 P C 0.682 178.154 177.300 0.286 0.000 1.209 190 P CA 0.184 63.461 63.100 0.295 0.000 0.776 190 P CB 0.045 31.952 31.700 0.346 0.000 0.876 191 T N -3.044 111.608 114.554 0.164 0.000 3.085 191 T HA 0.260 4.611 4.350 0.001 0.000 0.264 191 T C 0.366 175.102 174.700 0.060 0.000 1.019 191 T CA -0.052 62.124 62.100 0.127 0.000 0.910 191 T CB -0.582 68.341 68.868 0.091 0.000 1.059 191 T HN 0.579 nan 8.240 nan 0.000 0.542 192 T N -2.361 112.203 114.554 0.018 0.000 2.843 192 T HA 0.483 4.834 4.350 0.001 0.000 0.302 192 T C 0.399 175.031 174.700 -0.112 0.000 1.232 192 T CA -0.697 61.382 62.100 -0.036 0.000 1.009 192 T CB 2.256 71.117 68.868 -0.013 0.000 1.254 192 T HN -0.048 nan 8.240 nan 0.000 0.504 193 E N 0.079 120.195 120.200 -0.140 0.000 2.107 193 E HA -0.123 4.227 4.350 0.001 0.000 0.191 193 E C 1.080 177.590 176.600 -0.151 0.000 0.982 193 E CA 1.267 57.542 56.400 -0.208 0.000 0.809 193 E CB 0.026 29.625 29.700 -0.167 0.000 0.756 193 E HN 0.663 nan 8.360 nan 0.000 0.459 194 D N 0.344 120.694 120.400 -0.084 0.000 2.123 194 D HA -0.197 4.444 4.640 0.001 0.000 0.196 194 D C 1.848 178.127 176.300 -0.034 0.000 0.992 194 D CA 0.883 54.852 54.000 -0.052 0.000 0.833 194 D CB -0.180 40.602 40.800 -0.029 0.000 0.954 194 D HN 0.240 nan 8.370 nan 0.000 0.455 195 Q N 0.173 119.961 119.800 -0.021 0.000 2.016 195 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 195 Q C 2.176 178.200 176.000 0.039 0.000 0.978 195 Q CA 1.335 57.150 55.803 0.021 0.000 0.833 195 Q CB -0.102 28.658 28.738 0.038 0.000 0.895 195 Q HN 0.184 nan 8.270 nan 0.000 0.427 196 A N 1.369 124.177 122.820 -0.021 0.000 1.927 196 A HA -0.271 4.050 4.320 0.001 0.000 0.220 196 A C 2.063 179.666 177.584 0.032 0.000 1.185 196 A CA 2.029 54.065 52.037 -0.003 0.000 0.639 196 A CB -0.668 18.044 19.000 -0.479 0.000 0.820 196 A HN 0.395 nan 8.150 nan 0.000 0.451 197 R N -0.915 119.562 120.500 -0.038 0.000 2.127 197 R HA 0.135 4.476 4.340 0.001 0.000 0.217 197 R C 2.241 178.552 176.300 0.019 0.000 1.074 197 R CA 1.134 57.228 56.100 -0.011 0.000 0.991 197 R CB -0.330 29.943 30.300 -0.045 0.000 0.895 197 R HN 0.416 nan 8.270 nan 0.000 0.450 198 A N 1.330 124.162 122.820 0.020 0.000 1.873 198 A HA -0.185 4.136 4.320 0.001 0.000 0.215 198 A C 2.168 179.775 177.584 0.038 0.000 1.186 198 A CA 1.458 53.508 52.037 0.022 0.000 0.616 198 A CB -0.517 18.495 19.000 0.021 0.000 0.823 198 A HN 0.351 nan 8.150 nan 0.000 0.442 199 R N -0.602 119.945 120.500 0.078 0.000 2.091 199 R HA -0.092 4.248 4.340 0.001 0.000 0.238 199 R C 2.081 178.442 176.300 0.100 0.000 1.136 199 R CA 2.099 58.268 56.100 0.114 0.000 0.959 199 R CB -0.357 30.064 30.300 0.200 0.000 0.856 199 R HN 0.513 nan 8.270 nan 0.000 0.437 200 M N 0.678 120.342 119.600 0.107 0.000 2.394 200 M HA -0.092 4.388 4.480 0.001 0.000 0.264 200 M C 1.307 177.630 176.300 0.037 0.000 1.073 200 M CA 1.488 56.841 55.300 0.089 0.000 1.111 200 M CB -0.172 32.496 32.600 0.114 0.000 1.401 200 M HN 0.351 nan 8.290 nan 0.000 0.448 201 E N -0.267 119.946 120.200 0.021 0.000 2.481 201 E HA 0.028 4.379 4.350 0.001 0.000 0.198 201 E C 1.237 177.824 176.600 -0.020 0.000 1.027 201 E CA 0.609 57.010 56.400 0.001 0.000 0.900 201 E CB 0.024 29.725 29.700 0.002 0.000 0.993 201 E HN 0.357 nan 8.360 nan 0.000 0.482 202 S N -0.037 115.642 115.700 -0.034 0.000 2.524 202 S HA 0.235 4.706 4.470 0.001 0.000 0.216 202 S C 1.810 176.351 174.600 -0.098 0.000 0.987 202 S CA 0.279 58.439 58.200 -0.066 0.000 0.909 202 S CB 0.076 63.227 63.200 -0.082 0.000 0.781 202 S HN 0.468 nan 8.310 nan 0.000 0.521 203 G N 1.465 110.209 108.800 -0.094 0.000 2.186 203 G HA2 -0.373 3.588 3.960 0.001 0.000 0.266 203 G HA3 -0.373 3.588 3.960 0.001 0.000 0.266 203 G C 0.797 175.587 174.900 -0.183 0.000 0.982 203 G CA 0.781 45.814 45.100 -0.112 0.000 0.670 203 G HN 0.542 nan 8.290 nan 0.000 0.533 204 Q N -1.466 118.155 119.800 -0.298 0.000 2.170 204 Q HA 0.002 4.342 4.340 0.001 0.000 0.203 204 Q C 0.333 175.972 176.000 -0.601 0.000 0.976 204 Q CA 1.096 56.571 55.803 -0.546 0.000 0.858 204 Q CB 0.086 28.303 28.738 -0.867 0.000 0.907 204 Q HN 0.749 nan 8.270 nan 0.000 0.433 205 Y N -0.942 119.296 120.300 -0.104 0.000 2.545 205 Y HA 0.380 4.931 4.550 0.001 0.000 0.348 205 Y C -0.203 175.530 175.900 -0.278 0.000 1.002 205 Y CA -1.421 56.575 58.100 -0.174 0.000 1.039 205 Y CB 1.301 39.694 38.460 -0.110 0.000 1.271 205 Y HN -0.210 nan 8.280 nan 0.000 0.467 206 R N 0.865 121.164 120.500 -0.335 0.000 2.640 206 R HA 0.260 4.601 4.340 0.001 0.000 0.270 206 R C -1.134 174.892 176.300 -0.457 0.000 1.024 206 R CA 0.430 56.168 56.100 -0.603 0.000 1.085 206 R CB 0.272 29.774 30.300 -1.331 0.000 0.963 206 R HN 0.569 nan 8.270 nan 0.000 0.426 207 c N 3.432 121.875 118.600 -0.262 0.000 2.891 207 c HA 0.320 4.890 4.570 0.001 0.000 0.342 207 c C 0.669 174.661 174.090 -0.163 0.000 1.126 207 c CA -0.618 55.622 56.329 -0.149 0.000 1.322 207 c CB 1.134 43.609 42.510 -0.057 0.000 1.763 207 c HN 0.968 nan 8.230 nan 0.000 0.491 208 L N 1.687 122.754 121.223 -0.260 0.000 2.577 208 L HA 0.406 4.747 4.340 0.001 0.000 0.225 208 L C -0.007 176.662 176.870 -0.334 0.000 1.053 208 L CA 0.758 55.394 54.840 -0.340 0.000 0.866 208 L CB 0.281 41.957 42.059 -0.639 0.000 1.132 208 L HN 0.697 nan 8.230 nan 0.000 0.486 209 D N -2.575 117.574 120.400 -0.419 0.000 2.694 209 D HA 0.019 4.660 4.640 0.001 0.000 0.260 209 D C 0.299 176.370 176.300 -0.382 0.000 1.250 209 D CA -0.548 53.190 54.000 -0.437 0.000 0.763 209 D CB 0.421 40.804 40.800 -0.696 0.000 1.311 209 D HN 0.081 nan 8.370 nan 0.000 0.420 210 W N 1.636 122.894 121.300 -0.069 0.000 2.296 210 W HA -0.167 4.494 4.660 0.001 0.000 0.296 210 W C 1.039 177.635 176.519 0.128 0.000 1.220 210 W CA 1.299 58.681 57.345 0.061 0.000 1.223 210 W CB -0.979 28.560 29.460 0.132 0.000 1.139 210 W HN 0.592 nan 8.180 nan 0.000 0.534 211 W N -1.880 119.112 121.300 -0.515 0.000 3.211 211 W HA 0.350 5.011 4.660 0.001 0.000 0.292 211 W C -0.063 176.384 176.519 -0.119 0.000 1.268 211 W CA -0.827 56.215 57.345 -0.506 0.000 1.702 211 W CB -1.502 27.307 29.460 -1.085 0.000 1.092 211 W HN -0.116 nan 8.180 nan 0.000 0.643 212 F N 2.490 122.079 119.950 -0.601 0.000 2.686 212 F HA 0.468 4.996 4.527 0.001 0.000 0.365 212 F C -0.977 174.732 175.800 -0.153 0.000 1.196 212 F CA -0.475 57.273 58.000 -0.420 0.000 1.198 212 F CB 0.256 38.761 39.000 -0.825 0.000 1.454 212 F HN -0.344 nan 8.300 nan 0.000 0.539 213 c N 4.503 123.269 118.600 0.277 0.000 2.493 213 c HA 0.641 5.212 4.570 0.001 0.000 0.326 213 c C -0.757 173.474 174.090 0.234 0.000 1.200 213 c CA -0.463 55.962 56.329 0.160 0.000 1.739 213 c CB 1.214 43.760 42.510 0.060 0.000 2.300 213 c HN 0.892 nan 8.230 nan 0.000 0.500 214 W N 2.188 123.448 121.300 -0.066 0.000 3.074 214 W HA 0.670 5.330 4.660 0.001 0.000 0.332 214 W C -1.778 174.730 176.519 -0.019 0.000 1.253 214 W CA -0.761 56.553 57.345 -0.051 0.000 1.180 214 W CB 1.019 30.509 29.460 0.050 0.000 1.445 214 W HN 0.727 nan 8.180 nan 0.000 0.573 215 D N -0.378 120.192 120.400 0.282 0.000 2.768 215 D HA 0.405 5.046 4.640 0.001 0.000 0.327 215 D C -0.849 175.625 176.300 0.289 0.000 1.302 215 D CA -0.434 53.646 54.000 0.133 0.000 0.897 215 D CB 1.243 42.094 40.800 0.085 0.000 1.420 215 D HN 0.308 nan 8.370 nan 0.000 0.494 216 T N -2.219 112.451 114.554 0.194 0.000 3.466 216 T HA 0.445 4.796 4.350 0.001 0.000 0.297 216 T C -1.821 172.966 174.700 0.144 0.000 1.640 216 T CA -0.890 61.338 62.100 0.214 0.000 1.631 216 T CB 0.715 69.711 68.868 0.213 0.000 0.928 216 T HN 0.329 nan 8.240 nan 0.000 0.688 217 P HA 0.313 nan 4.420 nan 0.000 0.245 217 P C 0.558 177.915 177.300 0.094 0.000 1.206 217 P CA -0.125 63.032 63.100 0.095 0.000 0.781 217 P CB 0.091 31.837 31.700 0.078 0.000 0.994 218 A N 1.092 123.989 122.820 0.129 0.000 2.371 218 A HA 0.452 4.772 4.320 0.001 0.000 0.257 218 A C 0.798 178.451 177.584 0.115 0.000 1.089 218 A CA -0.208 51.910 52.037 0.135 0.000 0.794 218 A CB 0.128 19.270 19.000 0.237 0.000 1.029 218 A HN 0.319 nan 8.150 nan 0.000 0.488 219 S N 1.378 117.128 115.700 0.083 0.000 2.624 219 S HA 0.279 4.749 4.470 0.001 0.000 0.263 219 S C 1.153 175.780 174.600 0.045 0.000 1.287 219 S CA -0.006 58.226 58.200 0.053 0.000 0.990 219 S CB 0.827 64.047 63.200 0.033 0.000 0.950 219 S HN 0.838 nan 8.310 nan 0.000 0.561 220 R N 0.326 120.838 120.500 0.019 0.000 2.096 220 R HA -0.127 4.214 4.340 0.001 0.000 0.235 220 R C 0.909 177.193 176.300 -0.026 0.000 1.127 220 R CA 1.809 57.905 56.100 -0.007 0.000 0.968 220 R CB -0.627 29.665 30.300 -0.013 0.000 0.861 220 R HN 0.736 nan 8.270 nan 0.000 0.440 221 D N 0.824 121.212 120.400 -0.019 0.000 2.104 221 D HA -0.172 4.469 4.640 0.001 0.000 0.194 221 D C 1.373 177.651 176.300 -0.037 0.000 0.994 221 D CA 1.413 55.393 54.000 -0.033 0.000 0.830 221 D CB -0.313 40.474 40.800 -0.022 0.000 0.959 221 D HN 0.304 nan 8.370 nan 0.000 0.452 222 D N -0.141 120.262 120.400 0.006 0.000 2.149 222 D HA -0.065 4.576 4.640 0.001 0.000 0.201 222 D C 2.318 178.648 176.300 0.050 0.000 0.972 222 D CA 0.309 54.337 54.000 0.046 0.000 0.835 222 D CB -0.058 40.806 40.800 0.107 0.000 0.966 222 D HN 0.069 nan 8.370 nan 0.000 0.476 223 V N 1.419 121.343 119.914 0.016 0.000 2.261 223 V HA -0.227 3.894 4.120 0.001 0.000 0.246 223 V C 2.347 178.302 176.094 -0.233 0.000 1.047 223 V CA 1.694 63.907 62.300 -0.145 0.000 1.015 223 V CB -0.418 31.329 31.823 -0.126 0.000 0.642 223 V HN 0.160 nan 8.190 nan 0.000 0.446 224 E N -0.302 119.799 120.200 -0.165 0.000 2.072 224 E HA -0.259 4.092 4.350 0.001 0.000 0.191 224 E C 2.261 178.717 176.600 -0.240 0.000 0.985 224 E CA 1.274 57.563 56.400 -0.184 0.000 0.801 224 E CB -0.132 29.490 29.700 -0.130 0.000 0.750 224 E HN 0.732 nan 8.360 nan 0.000 0.452 225 E N 0.869 120.924 120.200 -0.241 0.000 2.070 225 E HA -0.267 4.084 4.350 0.001 0.000 0.197 225 E C 1.975 178.181 176.600 -0.657 0.000 1.004 225 E CA 1.419 57.586 56.400 -0.387 0.000 0.805 225 E CB -0.120 29.410 29.700 -0.282 0.000 0.744 225 E HN 0.217 nan 8.360 nan 0.000 0.451 226 A N 1.027 123.599 122.820 -0.413 0.000 1.969 226 A HA -0.124 4.197 4.320 0.001 0.000 0.218 226 A C 2.234 179.653 177.584 -0.276 0.000 1.169 226 A CA 1.358 53.221 52.037 -0.289 0.000 0.635 226 A CB -0.498 18.518 19.000 0.027 0.000 0.810 226 A HN 0.260 nan 8.150 nan 0.000 0.445 227 R N -0.746 119.564 120.500 -0.317 0.000 2.148 227 R HA -0.053 4.288 4.340 0.001 0.000 0.227 227 R C 2.374 178.557 176.300 -0.196 0.000 1.103 227 R CA 0.887 56.841 56.100 -0.244 0.000 0.983 227 R CB -0.221 29.931 30.300 -0.246 0.000 0.874 227 R HN 0.401 nan 8.270 nan 0.000 0.451 228 R N -0.012 120.329 120.500 -0.264 0.000 2.096 228 R HA -0.163 4.178 4.340 0.001 0.000 0.235 228 R C 1.701 177.928 176.300 -0.122 0.000 1.127 228 R CA 1.635 57.604 56.100 -0.218 0.000 0.968 228 R CB -0.459 29.670 30.300 -0.286 0.000 0.861 228 R HN 0.411 nan 8.270 nan 0.000 0.440 229 Y N 0.625 120.864 120.300 -0.102 0.000 2.165 229 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 229 Y C 2.422 178.266 175.900 -0.092 0.000 1.155 229 Y CA 0.910 58.945 58.100 -0.108 0.000 1.164 229 Y CB -0.233 38.155 38.460 -0.119 0.000 0.978 229 Y HN 0.013 nan 8.280 nan 0.000 0.513 230 L N -0.293 120.964 121.223 0.056 0.000 2.109 230 L HA -0.163 4.178 4.340 0.001 0.000 0.207 230 L C 2.575 179.434 176.870 -0.018 0.000 1.086 230 L CA 1.048 55.891 54.840 0.005 0.000 0.760 230 L CB -0.576 41.472 42.059 -0.018 0.000 0.910 230 L HN 0.127 nan 8.230 nan 0.000 0.437 231 R N 0.881 121.358 120.500 -0.039 0.000 2.113 231 R HA -0.260 4.081 4.340 0.001 0.000 0.244 231 R C 2.513 178.797 176.300 -0.026 0.000 1.142 231 R CA 2.147 58.223 56.100 -0.041 0.000 0.953 231 R CB -0.227 30.038 30.300 -0.059 0.000 0.860 231 R HN 0.248 nan 8.270 nan 0.000 0.438 232 R N -0.138 120.352 120.500 -0.016 0.000 2.075 232 R HA -0.073 4.267 4.340 0.001 0.000 0.232 232 R C 2.154 178.445 176.300 -0.015 0.000 1.126 232 R CA 1.421 57.514 56.100 -0.011 0.000 0.963 232 R CB -0.348 29.953 30.300 0.002 0.000 0.858 232 R HN 0.323 nan 8.270 nan 0.000 0.435 233 A N 0.801 123.612 122.820 -0.015 0.000 1.948 233 A HA -0.138 4.183 4.320 0.001 0.000 0.220 233 A C 2.277 179.850 177.584 -0.019 0.000 1.177 233 A CA 1.828 53.851 52.037 -0.024 0.000 0.636 233 A CB -0.759 18.226 19.000 -0.026 0.000 0.815 233 A HN 0.552 nan 8.150 nan 0.000 0.449 234 A N -0.968 121.842 122.820 -0.017 0.000 2.208 234 A HA 0.176 4.496 4.320 0.001 0.000 0.209 234 A C 0.869 178.445 177.584 -0.013 0.000 1.161 234 A CA 0.383 52.411 52.037 -0.015 0.000 0.782 234 A CB -0.183 18.806 19.000 -0.018 0.000 0.816 234 A HN 0.558 nan 8.150 nan 0.000 0.477 235 E N 0.922 121.114 120.200 -0.013 0.000 2.259 235 E HA 0.201 4.551 4.350 0.001 0.000 0.281 235 E C -0.022 176.576 176.600 -0.004 0.000 1.037 235 E CA -0.300 56.094 56.400 -0.010 0.000 0.854 235 E CB 0.453 30.146 29.700 -0.011 0.000 1.051 235 E HN 0.275 nan 8.360 nan 0.000 0.409 236 K N 5.413 125.812 120.400 -0.001 0.000 2.491 236 K HA 0.037 4.358 4.320 0.001 0.000 0.279 236 K C -1.953 174.651 176.600 0.008 0.000 1.026 236 K CA -1.178 55.113 56.287 0.006 0.000 1.070 236 K CB 0.279 32.783 32.500 0.007 0.000 0.887 236 K HN 0.368 nan 8.250 nan 0.000 0.481 237 P HA 0.002 nan 4.420 nan 0.000 0.269 237 P C -0.313 176.997 177.300 0.017 0.000 1.209 237 P CA -0.108 63.002 63.100 0.017 0.000 0.776 237 P CB 1.300 33.015 31.700 0.026 0.000 0.876 238 A N 3.354 126.181 122.820 0.012 0.000 1.898 238 A HA -0.024 4.296 4.320 0.001 0.000 0.214 238 A C 0.727 178.317 177.584 0.009 0.000 1.183 238 A CA 1.162 53.204 52.037 0.008 0.000 0.622 238 A CB -0.260 18.741 19.000 0.002 0.000 0.824 238 A HN 0.539 nan 8.150 nan 0.000 0.444 239 K N 0.153 120.559 120.400 0.011 0.000 2.324 239 K HA 0.591 4.912 4.320 0.001 0.000 0.253 239 K C -1.291 175.325 176.600 0.026 0.000 0.932 239 K CA -0.478 55.813 56.287 0.007 0.000 0.799 239 K CB 1.697 34.191 32.500 -0.009 0.000 1.154 239 K HN 0.197 nan 8.250 nan 0.000 0.425 240 L N 3.735 124.981 121.223 0.038 0.000 2.367 240 L HA 0.176 4.517 4.340 0.001 0.000 0.275 240 L C 1.606 178.505 176.870 0.050 0.000 1.129 240 L CA -0.363 54.534 54.840 0.095 0.000 0.839 240 L CB 0.415 42.597 42.059 0.206 0.000 1.133 240 L HN 0.509 nan 8.230 nan 0.000 0.453 241 L N 3.303 124.582 121.223 0.093 0.000 2.265 241 L HA -0.243 4.097 4.340 0.001 0.000 0.215 241 L C 2.118 179.042 176.870 0.089 0.000 1.117 241 L CA 1.282 56.164 54.840 0.069 0.000 0.782 241 L CB -0.425 41.680 42.059 0.077 0.000 0.914 241 L HN 0.732 nan 8.230 nan 0.000 0.441 242 Y N -0.404 119.918 120.300 0.036 0.000 2.373 242 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 242 Y C 2.065 177.982 175.900 0.028 0.000 1.129 242 Y CA 0.594 58.720 58.100 0.043 0.000 1.226 242 Y CB -0.457 38.039 38.460 0.060 0.000 1.000 242 Y HN 0.132 nan 8.280 nan 0.000 0.549 243 E N 0.887 120.586 120.200 -0.835 0.000 2.035 243 E HA -0.246 4.105 4.350 0.001 0.000 0.204 243 E C 1.666 178.076 176.600 -0.317 0.000 1.025 243 E CA 2.071 58.067 56.400 -0.674 0.000 0.835 243 E CB -0.162 29.288 29.700 -0.418 0.000 0.764 243 E HN 0.592 nan 8.360 nan 0.000 0.457 244 E N 0.300 120.391 120.200 -0.182 0.000 2.482 244 E HA 0.082 4.433 4.350 0.001 0.000 0.196 244 E C 0.153 176.698 176.600 -0.091 0.000 1.047 244 E CA 0.438 56.770 56.400 -0.113 0.000 0.869 244 E CB 0.141 29.794 29.700 -0.079 0.000 0.836 244 E HN 0.240 nan 8.360 nan 0.000 0.520 245 A N 0.000 122.772 122.820 -0.079 0.000 2.254 245 A HA 0.000 4.321 4.320 0.001 0.000 0.244 245 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 245 A CB 0.000 19.005 19.000 0.008 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486