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 2e2g_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.013 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 5 I N 1.169 121.754 120.570 0.025 0.000 2.634 5 I HA 0.637 4.786 4.170 -0.035 0.000 0.284 5 I C -2.349 173.823 176.117 0.091 0.000 1.124 5 I CA -1.470 59.884 61.300 0.091 0.000 1.417 5 I CB -0.053 37.996 38.000 0.081 0.000 1.396 5 I HN -0.041 nan 8.210 nan 0.000 0.571 6 P HA 0.224 nan 4.420 nan 0.000 0.271 6 P C -0.789 176.572 177.300 0.102 0.000 1.233 6 P CA -0.255 62.900 63.100 0.091 0.000 0.789 6 P CB 0.469 32.228 31.700 0.098 0.000 0.951 7 L N 0.964 122.226 121.223 0.064 0.000 2.352 7 L HA 0.411 4.730 4.340 -0.035 0.000 0.269 7 L C 0.779 177.685 176.870 0.061 0.000 1.034 7 L CA -1.194 53.680 54.840 0.056 0.000 0.806 7 L CB 0.830 42.906 42.059 0.029 0.000 1.244 7 L HN 0.305 nan 8.230 nan 0.000 0.447 8 I N 1.633 122.233 120.570 0.050 0.000 2.821 8 I HA -0.076 4.073 4.170 -0.035 0.000 0.294 8 I C 1.214 177.346 176.117 0.025 0.000 1.210 8 I CA 1.568 62.891 61.300 0.038 0.000 1.430 8 I CB 0.406 38.422 38.000 0.026 0.000 1.356 8 I HN 0.978 nan 8.210 nan 0.000 0.563 9 G N 4.361 113.172 108.800 0.018 0.000 2.213 9 G HA2 -0.208 3.730 3.960 -0.035 0.000 0.226 9 G HA3 -0.208 3.730 3.960 -0.035 0.000 0.226 9 G C 0.091 174.997 174.900 0.010 0.000 0.992 9 G CA -0.419 44.685 45.100 0.006 0.000 0.632 9 G HN 0.605 nan 8.290 nan 0.000 0.511 10 E N 0.461 120.675 120.200 0.024 0.000 2.313 10 E HA 0.506 4.835 4.350 -0.035 0.000 0.272 10 E C 0.622 177.245 176.600 0.038 0.000 1.038 10 E CA -0.837 55.578 56.400 0.025 0.000 0.863 10 E CB 1.028 30.742 29.700 0.023 0.000 1.060 10 E HN 0.375 nan 8.360 nan 0.000 0.402 11 R N 2.088 122.609 120.500 0.035 0.000 2.640 11 R HA -0.015 4.303 4.340 -0.035 0.000 0.270 11 R C -0.725 175.638 176.300 0.105 0.000 1.024 11 R CA -0.117 56.022 56.100 0.066 0.000 1.085 11 R CB 0.258 30.589 30.300 0.051 0.000 0.963 11 R HN 0.459 nan 8.270 nan 0.000 0.426 12 F N 7.009 126.974 119.950 0.024 0.000 2.543 12 F HA 0.207 4.712 4.527 -0.038 0.000 0.375 12 F C -1.640 174.182 175.800 0.037 0.000 1.075 12 F CA -1.796 56.230 58.000 0.043 0.000 1.225 12 F CB 0.431 39.497 39.000 0.110 0.000 1.099 12 F HN 0.559 nan 8.300 nan 0.000 0.561 13 P HA -0.128 nan 4.420 nan 0.000 0.261 13 P C -0.792 176.492 177.300 -0.026 0.000 1.165 13 P CA 0.343 63.321 63.100 -0.204 0.000 0.759 13 P CB 0.400 31.902 31.700 -0.330 0.000 0.772 14 E N 3.862 124.076 120.200 0.022 0.000 2.351 14 E HA 0.242 4.570 4.350 -0.035 0.000 0.266 14 E C -0.028 176.596 176.600 0.039 0.000 1.031 14 E CA 0.416 56.852 56.400 0.061 0.000 0.911 14 E CB -0.227 29.494 29.700 0.035 0.000 0.986 14 E HN 0.357 nan 8.360 nan 0.000 0.446 15 M N 1.455 121.095 119.600 0.066 0.000 2.534 15 M HA 0.460 4.919 4.480 -0.035 0.000 0.280 15 M C -0.906 175.407 176.300 0.023 0.000 1.217 15 M CA -0.857 54.465 55.300 0.035 0.000 0.893 15 M CB 1.870 34.491 32.600 0.035 0.000 1.730 15 M HN 0.221 nan 8.290 nan 0.000 0.483 16 E N 2.079 122.278 120.200 -0.001 0.000 2.197 16 E HA 0.672 5.001 4.350 -0.035 0.000 0.281 16 E C -1.361 175.222 176.600 -0.028 0.000 0.995 16 E CA -0.813 55.573 56.400 -0.023 0.000 0.808 16 E CB 2.009 31.695 29.700 -0.024 0.000 1.093 16 E HN 0.652 nan 8.360 nan 0.000 0.394 17 V N 0.680 120.563 119.914 -0.052 0.000 3.007 17 V HA 0.613 4.712 4.120 -0.035 0.000 0.311 17 V C -0.481 175.565 176.094 -0.079 0.000 1.120 17 V CA -0.751 61.516 62.300 -0.056 0.000 0.980 17 V CB 1.927 33.717 31.823 -0.055 0.000 1.033 17 V HN 0.576 nan 8.190 nan 0.000 0.429 18 T N 3.188 117.701 114.554 -0.069 0.000 2.795 18 T HA 0.728 5.057 4.350 -0.035 0.000 0.282 18 T C 0.136 174.786 174.700 -0.082 0.000 0.980 18 T CA 0.086 62.137 62.100 -0.081 0.000 1.012 18 T CB 1.195 70.014 68.868 -0.082 0.000 0.936 18 T HN 1.280 nan 8.240 nan 0.000 0.457 19 T N -1.367 113.131 114.554 -0.094 0.000 2.930 19 T HA 0.391 4.720 4.350 -0.035 0.000 0.290 19 T C 0.545 175.208 174.700 -0.062 0.000 1.052 19 T CA -0.960 61.088 62.100 -0.087 0.000 1.017 19 T CB 1.377 70.150 68.868 -0.158 0.000 1.137 19 T HN 0.445 nan 8.240 nan 0.000 0.511 20 D N -0.927 119.451 120.400 -0.036 0.000 2.400 20 D HA -0.099 4.520 4.640 -0.035 0.000 0.242 20 D C 0.799 177.205 176.300 0.177 0.000 1.077 20 D CA 0.779 54.793 54.000 0.024 0.000 0.943 20 D CB -0.710 40.122 40.800 0.052 0.000 0.882 20 D HN 0.876 nan 8.370 nan 0.000 0.529 21 H N -1.411 117.613 119.070 -0.076 0.000 2.893 21 H HA 0.452 4.987 4.556 -0.035 0.000 0.270 21 H C 0.869 176.149 175.328 -0.081 0.000 1.095 21 H CA -0.310 55.696 56.048 -0.071 0.000 1.186 21 H CB 1.157 30.879 29.762 -0.068 0.000 1.562 21 H HN 0.285 nan 8.280 nan 0.000 0.536 22 G N 0.715 109.530 108.800 0.025 0.000 2.371 22 G HA2 -0.143 3.795 3.960 -0.035 0.000 0.663 22 G HA3 -0.143 3.795 3.960 -0.035 0.000 0.663 22 G C -1.074 173.776 174.900 -0.084 0.000 1.311 22 G CA -0.767 44.312 45.100 -0.034 0.000 0.985 22 G HN 0.053 nan 8.290 nan 0.000 0.566 23 V N 0.981 120.844 119.914 -0.086 0.000 2.614 23 V HA 0.585 4.684 4.120 -0.035 0.000 0.291 23 V C 1.090 177.092 176.094 -0.153 0.000 1.049 23 V CA 0.818 63.056 62.300 -0.104 0.000 1.038 23 V CB 0.416 32.197 31.823 -0.070 0.000 0.980 23 V HN 1.225 nan 8.190 nan 0.000 0.481 24 I N 0.881 121.335 120.570 -0.193 0.000 3.006 24 I HA 0.639 4.788 4.170 -0.035 0.000 0.306 24 I C -0.911 175.100 176.117 -0.176 0.000 1.250 24 I CA -1.156 59.983 61.300 -0.268 0.000 0.996 24 I CB 2.434 40.072 38.000 -0.603 0.000 1.261 24 I HN 0.395 nan 8.210 nan 0.000 0.442 25 K N 3.815 124.136 120.400 -0.131 0.000 2.213 25 K HA 0.648 4.947 4.320 -0.035 0.000 0.270 25 K C -1.387 175.168 176.600 -0.076 0.000 1.002 25 K CA -0.649 55.597 56.287 -0.069 0.000 0.868 25 K CB 1.487 33.970 32.500 -0.029 0.000 1.093 25 K HN 0.599 nan 8.250 nan 0.000 0.454 26 L N 5.946 127.150 121.223 -0.031 0.000 2.334 26 L HA 0.387 4.706 4.340 -0.035 0.000 0.275 26 L C -1.440 175.539 176.870 0.182 0.000 1.036 26 L CA -1.877 52.962 54.840 -0.002 0.000 0.807 26 L CB 1.603 43.658 42.059 -0.007 0.000 1.231 26 L HN 0.559 nan 8.230 nan 0.000 0.438 27 P HA 0.004 nan 4.420 nan 0.000 0.249 27 P C 0.265 177.625 177.300 0.101 0.000 1.229 27 P CA 0.289 63.508 63.100 0.198 0.000 0.788 27 P CB 0.336 32.269 31.700 0.388 0.000 1.072 28 D N -0.126 120.305 120.400 0.052 0.000 2.172 28 D HA -0.231 4.388 4.640 -0.035 0.000 0.196 28 D C 1.833 178.097 176.300 -0.060 0.000 0.999 28 D CA 1.416 55.422 54.000 0.010 0.000 0.856 28 D CB -1.139 39.663 40.800 0.004 0.000 0.934 28 D HN 0.362 nan 8.370 nan 0.000 0.453 29 H N -1.460 117.445 119.070 -0.274 0.000 2.457 29 H HA -0.090 4.445 4.556 -0.036 0.000 0.294 29 H C 1.313 176.307 175.328 -0.557 0.000 1.064 29 H CA 1.485 57.258 56.048 -0.459 0.000 1.330 29 H CB -0.040 29.314 29.762 -0.681 0.000 1.395 29 H HN 0.299 nan 8.280 nan 0.000 0.541 30 Y N -1.849 118.376 120.300 -0.125 0.000 2.396 30 Y HA 0.005 4.534 4.550 -0.034 0.000 0.292 30 Y C 2.581 178.477 175.900 -0.006 0.000 1.128 30 Y CA 0.565 58.624 58.100 -0.069 0.000 1.194 30 Y CB -0.041 38.449 38.460 0.049 0.000 1.124 30 Y HN -0.008 nan 8.280 nan 0.000 0.543 31 V N -0.421 119.573 119.914 0.133 0.000 2.252 31 V HA -0.352 3.747 4.120 -0.035 0.000 0.249 31 V C 2.239 178.343 176.094 0.017 0.000 1.056 31 V CA 2.328 64.672 62.300 0.074 0.000 1.022 31 V CB -0.972 30.889 31.823 0.064 0.000 0.641 31 V HN 0.357 nan 8.190 nan 0.000 0.445 32 S N -0.533 115.145 115.700 -0.036 0.000 2.407 32 S HA -0.285 4.164 4.470 -0.035 0.000 0.235 32 S C 1.670 176.234 174.600 -0.061 0.000 1.036 32 S CA 1.691 59.853 58.200 -0.063 0.000 1.013 32 S CB -0.341 62.783 63.200 -0.127 0.000 0.820 32 S HN 0.772 nan 8.310 nan 0.000 0.476 33 Q N -0.285 119.475 119.800 -0.067 0.000 2.220 33 Q HA 0.326 4.644 4.340 -0.035 0.000 0.205 33 Q C 1.073 177.100 176.000 0.045 0.000 0.865 33 Q CA 0.218 56.004 55.803 -0.029 0.000 0.960 33 Q CB 0.469 29.172 28.738 -0.059 0.000 1.097 33 Q HN 0.512 nan 8.270 nan 0.000 0.493 34 G N 2.077 110.914 108.800 0.062 0.000 2.258 34 G HA2 -0.254 3.685 3.960 -0.035 0.000 0.274 34 G HA3 -0.254 3.685 3.960 -0.035 0.000 0.274 34 G C -0.114 174.892 174.900 0.176 0.000 1.021 34 G CA 0.367 45.529 45.100 0.102 0.000 0.798 34 G HN 0.029 nan 8.290 nan 0.000 0.507 35 K N -0.984 119.544 120.400 0.213 0.000 2.123 35 K HA 0.478 4.777 4.320 -0.035 0.000 0.259 35 K C 0.195 177.016 176.600 0.367 0.000 0.960 35 K CA -0.982 55.489 56.287 0.307 0.000 0.872 35 K CB 0.913 33.608 32.500 0.324 0.000 1.079 35 K HN 0.181 nan 8.250 nan 0.000 0.440 36 W N 2.651 124.002 121.300 0.085 0.000 2.129 36 W HA 0.291 4.928 4.660 -0.039 0.000 0.349 36 W C 0.493 177.022 176.519 0.017 0.000 1.279 36 W CA -0.129 57.231 57.345 0.024 0.000 1.306 36 W CB 0.099 29.551 29.460 -0.014 0.000 1.140 36 W HN 0.464 nan 8.180 nan 0.000 0.613 37 F N -0.933 118.987 119.950 -0.050 0.000 2.599 37 F HA 0.760 5.267 4.527 -0.033 0.000 0.311 37 F C -1.402 174.281 175.800 -0.195 0.000 1.076 37 F CA -1.763 56.040 58.000 -0.328 0.000 0.937 37 F CB 0.697 39.129 39.000 -0.948 0.000 1.282 37 F HN -0.067 nan 8.300 nan 0.000 0.460 38 V N 4.145 124.003 119.914 -0.093 0.000 2.328 38 V HA 0.339 4.438 4.120 -0.035 0.000 0.278 38 V C -0.312 175.763 176.094 -0.031 0.000 1.021 38 V CA -0.624 61.630 62.300 -0.076 0.000 0.838 38 V CB 1.182 32.949 31.823 -0.092 0.000 0.999 38 V HN 0.871 nan 8.190 nan 0.000 0.447 39 L N 7.339 128.588 121.223 0.043 0.000 2.276 39 L HA 0.690 5.009 4.340 -0.035 0.000 0.286 39 L C -0.872 176.040 176.870 0.070 0.000 1.061 39 L CA -0.271 54.553 54.840 -0.027 0.000 0.807 39 L CB 0.628 42.738 42.059 0.084 0.000 1.177 39 L HN 0.672 nan 8.230 nan 0.000 0.429 40 F N 1.936 121.837 119.950 -0.082 0.000 2.547 40 F HA 0.737 5.242 4.527 -0.036 0.000 0.316 40 F C -0.556 175.217 175.800 -0.044 0.000 1.121 40 F CA -0.753 57.204 58.000 -0.072 0.000 0.911 40 F CB 1.312 40.188 39.000 -0.207 0.000 1.179 40 F HN 0.248 nan 8.300 nan 0.000 0.443 41 S N 2.156 117.866 115.700 0.018 0.000 2.578 41 S HA 0.624 5.073 4.470 -0.035 0.000 0.301 41 S C -1.283 173.083 174.600 -0.389 0.000 1.091 41 S CA -0.734 57.439 58.200 -0.046 0.000 1.032 41 S CB 1.186 64.459 63.200 0.122 0.000 1.064 41 S HN 0.702 nan 8.310 nan 0.000 0.508 42 H N 0.317 119.535 119.070 0.248 0.000 2.894 42 H HA 0.260 4.796 4.556 -0.034 0.000 0.367 42 H C -2.496 172.934 175.328 0.170 0.000 1.144 42 H CA -1.649 54.532 56.048 0.222 0.000 1.180 42 H CB 1.809 31.737 29.762 0.275 0.000 1.758 42 H HN 0.262 nan 8.280 nan 0.000 0.541 43 P HA 0.068 nan 4.420 nan 0.000 0.225 43 P C -0.332 177.045 177.300 0.128 0.000 1.156 43 P CA 0.861 64.063 63.100 0.170 0.000 0.787 43 P CB 0.799 32.605 31.700 0.175 0.000 0.802 44 A N -1.219 121.651 122.820 0.083 0.000 2.583 44 A HA 0.364 4.663 4.320 -0.035 0.000 0.298 44 A C -1.490 175.906 177.584 -0.313 0.000 1.055 44 A CA -0.712 51.304 52.037 -0.035 0.000 0.714 44 A CB 0.255 19.234 19.000 -0.036 0.000 1.277 44 A HN -0.228 nan 8.150 nan 0.000 0.406 45 D N 0.284 120.397 120.400 -0.478 0.000 2.390 45 D HA 0.431 5.049 4.640 -0.035 0.000 0.236 45 D C 0.366 175.976 176.300 -1.149 0.000 1.189 45 D CA 1.002 54.214 54.000 -1.315 0.000 0.887 45 D CB -0.261 40.163 40.800 -0.626 0.000 1.198 45 D HN 0.638 nan 8.370 nan 0.000 0.444 46 F N -1.739 117.104 119.950 -1.845 0.000 3.071 46 F HA -0.239 4.266 4.527 -0.035 0.000 0.295 46 F C 0.317 175.723 175.800 -0.655 0.000 0.919 46 F CA 0.527 57.905 58.000 -1.036 0.000 1.050 46 F CB -2.199 36.416 39.000 -0.642 0.000 1.040 46 F HN 0.202 nan 8.300 nan 0.000 0.692 47 T N -2.320 111.919 114.554 -0.525 0.000 2.841 47 T HA 0.512 4.841 4.350 -0.035 0.000 0.283 47 T C -1.405 173.224 174.700 -0.117 0.000 1.000 47 T CA -1.800 60.153 62.100 -0.245 0.000 0.977 47 T CB 2.816 71.567 68.868 -0.196 0.000 0.979 47 T HN -0.182 nan 8.240 nan 0.000 0.446 48 P HA -0.053 nan 4.420 nan 0.000 0.215 48 P C 1.686 178.995 177.300 0.015 0.000 1.157 48 P CA 0.514 63.603 63.100 -0.018 0.000 0.859 48 P CB -0.069 31.620 31.700 -0.019 0.000 0.786 49 V N 0.554 120.478 119.914 0.016 0.000 2.295 49 V HA -0.253 3.845 4.120 -0.035 0.000 0.246 49 V C 2.893 179.024 176.094 0.061 0.000 1.049 49 V CA 2.191 64.518 62.300 0.044 0.000 1.024 49 V CB -1.599 30.258 31.823 0.055 0.000 0.648 49 V HN 0.160 nan 8.190 nan 0.000 0.447 50 C N -0.401 118.933 119.300 0.057 0.000 2.425 50 C HA -0.139 4.299 4.460 -0.035 0.000 0.277 50 C C 2.946 177.774 174.990 -0.269 0.000 1.280 50 C CA 1.426 60.434 59.018 -0.016 0.000 1.744 50 C CB -1.396 26.322 27.740 -0.037 0.000 1.989 50 C HN 0.622 nan 8.230 nan 0.000 0.491 51 T N 1.307 115.806 114.554 -0.092 0.000 2.746 51 T HA -0.194 4.135 4.350 -0.035 0.000 0.267 51 T C 1.986 176.720 174.700 0.055 0.000 1.039 51 T CA 2.344 64.421 62.100 -0.038 0.000 1.142 51 T CB -0.643 68.322 68.868 0.163 0.000 0.866 51 T HN 0.836 nan 8.240 nan 0.000 0.444 52 T N 0.892 115.491 114.554 0.076 0.000 2.833 52 T HA -0.095 4.233 4.350 -0.035 0.000 0.269 52 T C 1.705 176.475 174.700 0.115 0.000 1.054 52 T CA 1.321 63.479 62.100 0.097 0.000 1.135 52 T CB -0.363 68.547 68.868 0.070 0.000 0.869 52 T HN 0.497 nan 8.240 nan 0.000 0.466 53 E N 0.115 120.398 120.200 0.139 0.000 2.107 53 E HA 0.051 4.380 4.350 -0.035 0.000 0.191 53 E C 1.825 178.715 176.600 0.483 0.000 0.982 53 E CA 0.747 57.295 56.400 0.246 0.000 0.809 53 E CB -0.216 29.680 29.700 0.327 0.000 0.756 53 E HN 0.408 nan 8.360 nan 0.000 0.459 54 F N 0.670 120.743 119.950 0.205 0.000 2.102 54 F HA -0.164 4.340 4.527 -0.037 0.000 0.298 54 F C 2.295 178.264 175.800 0.282 0.000 1.105 54 F CA 0.553 58.733 58.000 0.302 0.000 1.239 54 F CB -0.947 38.044 39.000 -0.016 0.000 0.991 54 F HN -0.121 nan 8.300 nan 0.000 0.474 55 V N -0.994 119.141 119.914 0.369 0.000 2.343 55 V HA -0.288 3.811 4.120 -0.035 0.000 0.247 55 V C 2.601 178.819 176.094 0.206 0.000 1.051 55 V CA 2.045 64.484 62.300 0.231 0.000 1.036 55 V CB -0.936 30.991 31.823 0.173 0.000 0.654 55 V HN 0.409 nan 8.190 nan 0.000 0.451 56 S N -0.865 114.936 115.700 0.169 0.000 2.368 56 S HA -0.138 4.310 4.470 -0.035 0.000 0.224 56 S C 1.891 176.520 174.600 0.048 0.000 1.029 56 S CA 1.379 59.610 58.200 0.052 0.000 0.988 56 S CB -0.416 62.753 63.200 -0.053 0.000 0.838 56 S HN 0.507 nan 8.310 nan 0.000 0.462 57 F N 1.925 121.911 119.950 0.059 0.000 2.134 57 F HA -0.009 4.496 4.527 -0.037 0.000 0.299 57 F C 2.658 178.607 175.800 0.250 0.000 1.097 57 F CA 1.056 59.075 58.000 0.032 0.000 1.264 57 F CB -0.609 38.167 39.000 -0.373 0.000 1.001 57 F HN 0.302 nan 8.300 nan 0.000 0.479 58 A N 0.270 123.407 122.820 0.528 0.000 1.908 58 A HA -0.200 4.098 4.320 -0.035 0.000 0.218 58 A C 2.184 179.946 177.584 0.297 0.000 1.181 58 A CA 1.478 53.756 52.037 0.403 0.000 0.627 58 A CB -0.616 18.521 19.000 0.228 0.000 0.818 58 A HN 0.311 nan 8.150 nan 0.000 0.445 59 R N -0.998 119.635 120.500 0.221 0.000 2.285 59 R HA 0.024 4.342 4.340 -0.035 0.000 0.213 59 R C 1.026 177.420 176.300 0.157 0.000 1.068 59 R CA 0.880 57.073 56.100 0.156 0.000 1.004 59 R CB -0.099 30.259 30.300 0.098 0.000 0.873 59 R HN 0.423 nan 8.270 nan 0.000 0.467 60 R N -0.879 119.753 120.500 0.220 0.000 2.577 60 R HA 0.070 4.389 4.340 -0.035 0.000 0.344 60 R C 0.731 177.206 176.300 0.291 0.000 1.037 60 R CA -0.234 55.951 56.100 0.142 0.000 1.102 60 R CB 0.236 30.555 30.300 0.031 0.000 1.313 60 R HN 0.105 nan 8.270 nan 0.000 0.561 61 Y N 1.580 122.032 120.300 0.255 0.000 2.145 61 Y HA -0.213 4.315 4.550 -0.036 0.000 0.286 61 Y C 1.964 178.001 175.900 0.228 0.000 1.145 61 Y CA 1.824 60.111 58.100 0.311 0.000 1.148 61 Y CB 0.272 38.883 38.460 0.251 0.000 0.981 61 Y HN -0.033 nan 8.280 nan 0.000 0.507 62 E N 0.267 120.559 120.200 0.152 0.000 2.072 62 E HA -0.166 4.163 4.350 -0.035 0.000 0.191 62 E C 1.851 178.434 176.600 -0.028 0.000 0.985 62 E CA 1.526 57.949 56.400 0.038 0.000 0.801 62 E CB -0.331 29.417 29.700 0.080 0.000 0.750 62 E HN 0.462 nan 8.360 nan 0.000 0.452 63 D N -0.536 119.829 120.400 -0.059 0.000 2.104 63 D HA -0.178 4.441 4.640 -0.035 0.000 0.194 63 D C 1.773 177.904 176.300 -0.282 0.000 0.994 63 D CA 0.967 54.857 54.000 -0.184 0.000 0.830 63 D CB -0.386 40.231 40.800 -0.305 0.000 0.959 63 D HN 0.243 nan 8.370 nan 0.000 0.452 64 F N 1.304 121.184 119.950 -0.116 0.000 2.171 64 F HA -0.139 4.365 4.527 -0.039 0.000 0.300 64 F C 2.698 178.398 175.800 -0.166 0.000 1.090 64 F CA 0.852 58.766 58.000 -0.143 0.000 1.293 64 F CB -0.135 38.796 39.000 -0.114 0.000 1.013 64 F HN -0.074 nan 8.300 nan 0.000 0.486 65 Q N -0.008 119.756 119.800 -0.060 0.000 2.079 65 Q HA -0.170 4.148 4.340 -0.035 0.000 0.200 65 Q C 2.309 178.287 176.000 -0.037 0.000 0.974 65 Q CA 0.971 56.724 55.803 -0.082 0.000 0.840 65 Q CB -0.494 28.164 28.738 -0.134 0.000 0.898 65 Q HN 0.430 nan 8.270 nan 0.000 0.430 66 R N 0.817 121.292 120.500 -0.041 0.000 2.103 66 R HA -0.105 4.213 4.340 -0.035 0.000 0.242 66 R C 2.049 178.327 176.300 -0.038 0.000 1.142 66 R CA 1.011 57.094 56.100 -0.028 0.000 0.960 66 R CB -0.179 30.108 30.300 -0.020 0.000 0.858 66 R HN 0.203 nan 8.270 nan 0.000 0.439 67 L N -0.166 121.020 121.223 -0.062 0.000 2.610 67 L HA 0.146 4.465 4.340 -0.035 0.000 0.232 67 L C 0.936 177.739 176.870 -0.111 0.000 1.149 67 L CA 0.429 55.206 54.840 -0.105 0.000 0.872 67 L CB 0.036 42.001 42.059 -0.156 0.000 0.992 67 L HN 0.436 nan 8.230 nan 0.000 0.447 68 G N 0.690 109.471 108.800 -0.031 0.000 2.298 68 G HA2 -0.218 3.721 3.960 -0.035 0.000 0.287 68 G HA3 -0.218 3.721 3.960 -0.035 0.000 0.287 68 G C -0.246 174.702 174.900 0.080 0.000 1.075 68 G CA 0.097 45.214 45.100 0.028 0.000 0.960 68 G HN 0.139 nan 8.290 nan 0.000 0.502 69 V N 0.403 120.366 119.914 0.081 0.000 2.531 69 V HA 0.521 4.619 4.120 -0.035 0.000 0.301 69 V C -0.456 175.677 176.094 0.066 0.000 1.034 69 V CA -1.123 61.259 62.300 0.136 0.000 0.865 69 V CB 1.999 33.941 31.823 0.198 0.000 0.995 69 V HN 0.295 nan 8.190 nan 0.000 0.424 70 D N 3.460 123.864 120.400 0.007 0.000 2.268 70 D HA 0.657 5.276 4.640 -0.035 0.000 0.249 70 D C -0.550 175.621 176.300 -0.214 0.000 1.008 70 D CA -0.206 53.748 54.000 -0.077 0.000 0.939 70 D CB 2.360 43.132 40.800 -0.047 0.000 1.170 70 D HN 0.298 nan 8.370 nan 0.000 0.468 71 L N 1.538 122.649 121.223 -0.187 0.000 2.334 71 L HA 0.621 4.939 4.340 -0.035 0.000 0.276 71 L C -0.206 176.465 176.870 -0.333 0.000 1.014 71 L CA -0.795 53.833 54.840 -0.354 0.000 0.815 71 L CB 2.067 43.794 42.059 -0.553 0.000 1.268 71 L HN 0.193 nan 8.230 nan 0.000 0.428 72 I N 1.069 121.306 120.570 -0.555 0.000 2.610 72 I HA 0.600 4.749 4.170 -0.035 0.000 0.289 72 I C -0.122 175.333 176.117 -1.105 0.000 1.163 72 I CA -0.179 60.793 61.300 -0.547 0.000 1.044 72 I CB 1.918 39.720 38.000 -0.330 0.000 1.251 72 I HN 0.648 nan 8.210 nan 0.000 0.424 73 G N 6.799 115.011 108.800 -0.979 0.000 2.522 73 G HA2 0.624 4.563 3.960 -0.035 0.000 0.304 73 G HA3 0.624 4.563 3.960 -0.035 0.000 0.304 73 G C -1.494 173.194 174.900 -0.354 0.000 1.210 73 G CA -0.467 44.041 45.100 -0.988 0.000 0.960 73 G HN 0.470 nan 8.290 nan 0.000 0.497 74 L N -0.002 121.191 121.223 -0.049 0.000 2.505 74 L HA 0.766 5.085 4.340 -0.035 0.000 0.266 74 L C -1.044 175.978 176.870 0.254 0.000 0.954 74 L CA -0.650 54.234 54.840 0.073 0.000 0.852 74 L CB 1.284 43.367 42.059 0.039 0.000 1.282 74 L HN 0.633 nan 8.230 nan 0.000 0.403 75 S N 3.047 118.902 115.700 0.259 0.000 2.564 75 S HA 0.709 5.157 4.470 -0.035 0.000 0.274 75 S C -0.934 173.860 174.600 0.325 0.000 1.124 75 S CA -0.384 58.013 58.200 0.327 0.000 0.869 75 S CB 1.863 65.264 63.200 0.335 0.000 1.105 75 S HN 0.450 nan 8.310 nan 0.000 0.472 76 V N 4.290 124.346 119.914 0.237 0.000 2.096 76 V HA 0.455 4.553 4.120 -0.035 0.000 0.259 76 V C -0.351 175.832 176.094 0.148 0.000 1.420 76 V CA 0.004 62.401 62.300 0.162 0.000 1.336 76 V CB -0.800 31.090 31.823 0.112 0.000 1.394 76 V HN 0.705 nan 8.190 nan 0.000 0.494 77 D N 0.197 120.702 120.400 0.175 0.000 2.653 77 D HA 0.311 4.930 4.640 -0.035 0.000 0.258 77 D C -0.202 176.020 176.300 -0.129 0.000 1.252 77 D CA -0.211 53.847 54.000 0.097 0.000 0.777 77 D CB 2.510 43.428 40.800 0.197 0.000 1.339 77 D HN 0.409 nan 8.370 nan 0.000 0.422 78 S N -0.773 114.847 115.700 -0.134 0.000 2.617 78 S HA 0.143 4.591 4.470 -0.035 0.000 0.259 78 S C 1.247 175.507 174.600 -0.567 0.000 1.301 78 S CA -0.436 57.614 58.200 -0.250 0.000 0.984 78 S CB 1.160 64.351 63.200 -0.014 0.000 0.954 78 S HN 0.279 nan 8.310 nan 0.000 0.572 79 V N 0.846 120.395 119.914 -0.608 0.000 2.548 79 V HA -0.015 4.083 4.120 -0.035 0.000 0.249 79 V C 1.710 177.534 176.094 -0.451 0.000 1.055 79 V CA 1.539 63.470 62.300 -0.614 0.000 1.065 79 V CB -1.162 30.306 31.823 -0.592 0.000 0.681 79 V HN 0.817 nan 8.190 nan 0.000 0.462 80 F N 0.703 120.644 119.950 -0.016 0.000 2.102 80 F HA -0.138 4.368 4.527 -0.035 0.000 0.298 80 F C 2.729 178.612 175.800 0.137 0.000 1.105 80 F CA 1.670 59.707 58.000 0.061 0.000 1.239 80 F CB -1.169 37.861 39.000 0.051 0.000 0.991 80 F HN 0.083 nan 8.300 nan 0.000 0.474 81 S N -0.825 115.045 115.700 0.284 0.000 2.370 81 S HA -0.227 4.222 4.470 -0.035 0.000 0.226 81 S C 1.729 176.567 174.600 0.396 0.000 1.033 81 S CA 1.510 59.929 58.200 0.366 0.000 1.011 81 S CB -0.554 62.840 63.200 0.323 0.000 0.852 81 S HN 0.371 nan 8.310 nan 0.000 0.457 82 H N 1.485 120.671 119.070 0.192 0.000 2.293 82 H HA 0.060 4.595 4.556 -0.035 0.000 0.300 82 H C 2.121 177.538 175.328 0.148 0.000 1.082 82 H CA 1.111 57.283 56.048 0.205 0.000 1.308 82 H CB -0.806 29.013 29.762 0.095 0.000 1.375 82 H HN 0.352 nan 8.280 nan 0.000 0.495 83 I N 0.372 121.095 120.570 0.256 0.000 2.194 83 I HA -0.285 3.863 4.170 -0.035 0.000 0.246 83 I C 2.279 178.539 176.117 0.237 0.000 1.093 83 I CA 1.256 62.670 61.300 0.190 0.000 1.355 83 I CB -0.221 37.876 38.000 0.162 0.000 1.046 83 I HN 0.101 nan 8.210 nan 0.000 0.413 84 K N 0.006 120.602 120.400 0.327 0.000 2.025 84 K HA -0.210 4.089 4.320 -0.035 0.000 0.207 84 K C 1.765 178.659 176.600 0.490 0.000 1.049 84 K CA 1.250 57.793 56.287 0.427 0.000 0.933 84 K CB -0.754 32.082 32.500 0.560 0.000 0.714 84 K HN 0.412 nan 8.250 nan 0.000 0.438 85 W N 2.836 124.116 121.300 -0.032 0.000 2.335 85 W HA -0.177 4.460 4.660 -0.038 0.000 0.311 85 W C 1.765 178.296 176.519 0.020 0.000 1.213 85 W CA 1.458 58.541 57.345 -0.438 0.000 1.274 85 W CB -0.395 28.577 29.460 -0.813 0.000 1.148 85 W HN 0.024 nan 8.180 nan 0.000 0.498 86 K N -0.124 120.299 120.400 0.038 0.000 2.063 86 K HA -0.217 4.082 4.320 -0.035 0.000 0.208 86 K C 2.058 178.695 176.600 0.062 0.000 1.048 86 K CA 1.815 58.054 56.287 -0.079 0.000 0.928 86 K CB -0.458 31.968 32.500 -0.124 0.000 0.713 86 K HN 0.225 nan 8.250 nan 0.000 0.442 87 E N -0.296 119.997 120.200 0.154 0.000 2.038 87 E HA -0.236 4.093 4.350 -0.035 0.000 0.195 87 E C 1.759 178.518 176.600 0.264 0.000 1.000 87 E CA 1.398 57.903 56.400 0.176 0.000 0.803 87 E CB -0.174 29.653 29.700 0.212 0.000 0.750 87 E HN 0.378 nan 8.360 nan 0.000 0.448 88 W N 1.391 122.836 121.300 0.242 0.000 2.317 88 W HA -0.248 4.390 4.660 -0.036 0.000 0.318 88 W C 1.940 178.630 176.519 0.286 0.000 1.227 88 W CA 1.911 59.468 57.345 0.354 0.000 1.269 88 W CB -0.362 29.366 29.460 0.446 0.000 1.155 88 W HN 0.005 nan 8.180 nan 0.000 0.484 89 I N 0.460 121.385 120.570 0.591 0.000 2.091 89 I HA -0.402 3.747 4.170 -0.035 0.000 0.239 89 I C 2.519 178.659 176.117 0.037 0.000 1.061 89 I CA 2.259 63.761 61.300 0.337 0.000 1.317 89 I CB -1.051 37.069 38.000 0.199 0.000 1.031 89 I HN 0.146 nan 8.210 nan 0.000 0.401 90 E N 1.122 121.328 120.200 0.011 0.000 2.118 90 E HA -0.302 4.027 4.350 -0.035 0.000 0.195 90 E C 2.364 178.903 176.600 -0.102 0.000 0.992 90 E CA 1.436 57.809 56.400 -0.044 0.000 0.804 90 E CB -0.033 29.643 29.700 -0.040 0.000 0.741 90 E HN 0.338 nan 8.360 nan 0.000 0.458 91 R N -0.758 119.660 120.500 -0.138 0.000 2.062 91 R HA -0.089 4.229 4.340 -0.035 0.000 0.229 91 R C 2.190 178.190 176.300 -0.501 0.000 1.128 91 R CA 1.532 57.464 56.100 -0.281 0.000 0.960 91 R CB -0.107 30.036 30.300 -0.263 0.000 0.855 91 R HN 0.367 nan 8.270 nan 0.000 0.432 92 H N -0.937 117.763 119.070 -0.616 0.000 2.525 92 H HA 0.090 4.624 4.556 -0.035 0.000 0.275 92 H C 1.717 176.829 175.328 -0.361 0.000 0.984 92 H CA 1.040 56.703 56.048 -0.642 0.000 1.264 92 H CB 0.601 29.603 29.762 -1.266 0.000 1.432 92 H HN 0.266 nan 8.280 nan 0.000 0.549 93 I N -0.976 119.488 120.570 -0.177 0.000 3.790 93 I HA 0.103 4.252 4.170 -0.035 0.000 0.305 93 I C 1.488 177.589 176.117 -0.026 0.000 1.253 93 I CA 0.624 61.908 61.300 -0.028 0.000 1.355 93 I CB 0.859 38.906 38.000 0.077 0.000 1.137 93 I HN 0.278 nan 8.210 nan 0.000 0.435 94 G N 1.638 110.401 108.800 -0.062 0.000 2.141 94 G HA2 -0.198 3.741 3.960 -0.035 0.000 0.242 94 G HA3 -0.198 3.741 3.960 -0.035 0.000 0.242 94 G C 0.043 174.927 174.900 -0.028 0.000 0.982 94 G CA -0.046 45.022 45.100 -0.053 0.000 0.662 94 G HN 0.150 nan 8.290 nan 0.000 0.527 95 V N 1.012 120.917 119.914 -0.015 0.000 2.409 95 V HA 0.568 4.667 4.120 -0.035 0.000 0.291 95 V C 0.693 176.766 176.094 -0.035 0.000 1.020 95 V CA -0.913 61.384 62.300 -0.005 0.000 0.848 95 V CB 1.654 33.496 31.823 0.032 0.000 0.990 95 V HN 0.459 nan 8.190 nan 0.000 0.430 96 R N 4.896 125.360 120.500 -0.059 0.000 2.357 96 R HA 0.429 4.748 4.340 -0.035 0.000 0.296 96 R C -0.847 175.345 176.300 -0.179 0.000 1.052 96 R CA -0.650 55.387 56.100 -0.105 0.000 0.988 96 R CB 0.711 30.953 30.300 -0.097 0.000 1.025 96 R HN 0.518 nan 8.270 nan 0.000 0.469 97 I N 8.269 128.669 120.570 -0.282 0.000 2.287 97 I HA 0.208 4.357 4.170 -0.035 0.000 0.290 97 I C -1.640 174.100 176.117 -0.628 0.000 1.069 97 I CA -2.872 58.097 61.300 -0.552 0.000 1.237 97 I CB 1.045 38.599 38.000 -0.745 0.000 1.418 97 I HN 0.614 nan 8.210 nan 0.000 0.481 98 P HA 0.082 nan 4.420 nan 0.000 0.261 98 P C -0.024 177.154 177.300 -0.203 0.000 1.268 98 P CA 0.222 63.089 63.100 -0.389 0.000 0.833 98 P CB -0.007 31.372 31.700 -0.535 0.000 1.231 99 F N 0.545 120.378 119.950 -0.195 0.000 2.377 99 F HA 0.716 5.222 4.527 -0.034 0.000 0.328 99 F C -2.366 173.175 175.800 -0.433 0.000 1.094 99 F CA -3.836 54.067 58.000 -0.162 0.000 1.093 99 F CB -0.717 38.220 39.000 -0.105 0.000 1.214 99 F HN -0.301 nan 8.300 nan 0.000 0.518 100 P HA 0.202 nan 4.420 nan 0.000 0.269 100 P C -0.674 176.402 177.300 -0.374 0.000 1.215 100 P CA 0.070 62.739 63.100 -0.718 0.000 0.780 100 P CB 1.381 32.735 31.700 -0.577 0.000 0.898 101 I N 2.433 122.795 120.570 -0.347 0.000 2.406 101 I HA 0.312 4.460 4.170 -0.035 0.000 0.290 101 I C 0.742 176.820 176.117 -0.066 0.000 0.999 101 I CA -1.170 59.980 61.300 -0.249 0.000 1.124 101 I CB 1.344 39.119 38.000 -0.375 0.000 1.289 101 I HN 0.168 nan 8.210 nan 0.000 0.441 102 I N 5.392 125.928 120.570 -0.057 0.000 2.598 102 I HA 0.113 4.262 4.170 -0.035 0.000 0.284 102 I C 0.792 177.041 176.117 0.220 0.000 1.140 102 I CA 0.215 61.532 61.300 0.028 0.000 1.420 102 I CB 0.734 38.728 38.000 -0.010 0.000 1.387 102 I HN 0.625 nan 8.210 nan 0.000 0.553 103 A N 4.939 127.832 122.820 0.122 0.000 2.316 103 A HA 0.308 4.607 4.320 -0.035 0.000 0.311 103 A C -0.160 177.431 177.584 0.010 0.000 1.339 103 A CA -0.279 51.764 52.037 0.009 0.000 0.960 103 A CB 0.065 18.909 19.000 -0.259 0.000 1.152 103 A HN 0.725 nan 8.150 nan 0.000 0.547 104 D N 3.437 123.880 120.400 0.070 0.000 2.886 104 D HA 0.294 4.912 4.640 -0.035 0.000 0.355 104 D C -2.470 173.856 176.300 0.044 0.000 1.274 104 D CA -1.495 52.536 54.000 0.051 0.000 0.836 104 D CB 0.951 41.798 40.800 0.078 0.000 1.109 104 D HN 0.321 nan 8.370 nan 0.000 0.488 105 P HA 0.114 nan 4.420 nan 0.000 0.276 105 P C 0.365 177.675 177.300 0.016 0.000 1.252 105 P CA 0.095 63.206 63.100 0.017 0.000 0.802 105 P CB 1.342 33.043 31.700 0.003 0.000 1.035 106 Q N -0.090 119.720 119.800 0.017 0.000 2.411 106 Q HA -0.233 4.085 4.340 -0.035 0.000 0.149 106 Q C 1.112 177.122 176.000 0.016 0.000 0.722 106 Q CA 1.649 57.460 55.803 0.013 0.000 1.279 106 Q CB -2.265 26.478 28.738 0.008 0.000 1.189 106 Q HN 0.977 nan 8.270 nan 0.000 1.014 107 G N -0.197 108.618 108.800 0.025 0.000 2.233 107 G HA2 -0.406 3.533 3.960 -0.035 0.000 0.270 107 G HA3 -0.406 3.533 3.960 -0.035 0.000 0.270 107 G C 0.612 175.525 174.900 0.022 0.000 1.011 107 G CA 1.674 46.793 45.100 0.031 0.000 0.762 107 G HN 0.443 nan 8.290 nan 0.000 0.511 108 T N -0.053 114.509 114.554 0.014 0.000 2.624 108 T HA -0.225 4.104 4.350 -0.035 0.000 0.268 108 T C 2.540 177.242 174.700 0.003 0.000 1.041 108 T CA 1.955 64.057 62.100 0.005 0.000 1.159 108 T CB -0.301 68.567 68.868 0.000 0.000 0.863 108 T HN 0.361 nan 8.240 nan 0.000 0.434 109 V N 1.651 121.571 119.914 0.009 0.000 2.343 109 V HA -0.145 3.954 4.120 -0.035 0.000 0.247 109 V C 2.907 179.003 176.094 0.002 0.000 1.051 109 V CA 1.601 63.903 62.300 0.003 0.000 1.036 109 V CB -1.295 30.538 31.823 0.017 0.000 0.654 109 V HN 0.568 nan 8.190 nan 0.000 0.451 110 A N -0.264 122.574 122.820 0.030 0.000 1.902 110 A HA -0.249 4.049 4.320 -0.035 0.000 0.217 110 A C 2.410 180.018 177.584 0.039 0.000 1.181 110 A CA 2.035 54.103 52.037 0.052 0.000 0.623 110 A CB -0.526 18.517 19.000 0.073 0.000 0.818 110 A HN 0.464 nan 8.150 nan 0.000 0.443 111 R N -1.161 119.352 120.500 0.022 0.000 2.075 111 R HA -0.108 4.210 4.340 -0.035 0.000 0.232 111 R C 2.463 178.761 176.300 -0.003 0.000 1.126 111 R CA 1.538 57.645 56.100 0.013 0.000 0.963 111 R CB -0.166 30.138 30.300 0.006 0.000 0.858 111 R HN 0.497 nan 8.270 nan 0.000 0.435 112 R N 0.725 121.213 120.500 -0.021 0.000 2.081 112 R HA -0.049 4.270 4.340 -0.035 0.000 0.235 112 R C 1.751 178.006 176.300 -0.075 0.000 1.131 112 R CA 1.376 57.446 56.100 -0.051 0.000 0.960 112 R CB -0.416 29.846 30.300 -0.065 0.000 0.856 112 R HN 0.209 nan 8.270 nan 0.000 0.436 113 L N -0.240 120.937 121.223 -0.076 0.000 2.622 113 L HA 0.160 4.478 4.340 -0.035 0.000 0.233 113 L C 1.158 178.072 176.870 0.073 0.000 1.156 113 L CA 0.689 55.485 54.840 -0.074 0.000 0.866 113 L CB -0.286 41.694 42.059 -0.132 0.000 0.980 113 L HN 0.687 nan 8.230 nan 0.000 0.448 114 G N 0.149 108.981 108.800 0.053 0.000 2.148 114 G HA2 -0.303 3.636 3.960 -0.035 0.000 0.254 114 G HA3 -0.303 3.636 3.960 -0.035 0.000 0.254 114 G C 0.705 175.660 174.900 0.091 0.000 0.981 114 G CA 0.401 45.538 45.100 0.063 0.000 0.670 114 G HN 0.387 nan 8.290 nan 0.000 0.528 115 L N -1.057 120.246 121.223 0.133 0.000 2.554 115 L HA 0.502 4.820 4.340 -0.035 0.000 0.226 115 L C 1.443 178.368 176.870 0.092 0.000 1.137 115 L CA 0.371 55.301 54.840 0.151 0.000 0.863 115 L CB -0.018 42.175 42.059 0.222 0.000 0.985 115 L HN 0.311 nan 8.230 nan 0.000 0.451 122 T N -0.779 113.714 114.554 -0.102 0.000 9.737 122 T HA -0.444 3.885 4.350 -0.035 0.000 0.414 122 T C 1.292 176.044 174.700 0.087 0.000 1.480 122 T CA 3.067 65.163 62.100 -0.007 0.000 2.467 122 T CB -2.140 66.744 68.868 0.026 0.000 2.947 122 T HN 1.172 nan 8.240 nan 0.000 1.188 123 H N 1.788 120.885 119.070 0.046 0.000 2.431 123 H HA -0.047 4.488 4.556 -0.036 0.000 0.297 123 H C 2.774 178.142 175.328 0.066 0.000 1.115 123 H CA 2.277 58.356 56.048 0.051 0.000 1.277 123 H CB -1.181 28.604 29.762 0.038 0.000 1.372 123 H HN 0.954 nan 8.280 nan 0.000 0.516 124 T N -1.713 112.944 114.554 0.171 0.000 3.072 124 T HA 0.024 4.353 4.350 -0.035 0.000 0.266 124 T C 1.158 175.948 174.700 0.150 0.000 1.127 124 T CA 0.219 62.400 62.100 0.134 0.000 1.107 124 T CB -0.553 68.366 68.868 0.085 0.000 0.910 124 T HN -0.013 nan 8.240 nan 0.000 0.513 125 V N 2.938 122.941 119.914 0.150 0.000 2.157 125 V HA 0.304 4.403 4.120 -0.035 0.000 0.241 125 V C 0.639 176.829 176.094 0.160 0.000 1.349 125 V CA -0.042 62.353 62.300 0.158 0.000 1.319 125 V CB -1.292 30.614 31.823 0.140 0.000 1.421 125 V HN 0.388 nan 8.190 nan 0.000 0.501 126 R N 1.441 122.054 120.500 0.188 0.000 3.076 126 R HA 0.860 5.179 4.340 -0.035 0.000 0.239 126 R C 0.011 176.432 176.300 0.202 0.000 1.392 126 R CA -0.404 55.791 56.100 0.157 0.000 1.044 126 R CB 2.151 32.558 30.300 0.179 0.000 1.389 126 R HN 0.634 nan 8.270 nan 0.000 0.498 127 G N 0.233 109.091 108.800 0.096 0.000 3.101 127 G HA2 -0.021 3.918 3.960 -0.035 0.000 0.672 127 G HA3 -0.021 3.918 3.960 -0.035 0.000 0.672 127 G C -1.493 173.341 174.900 -0.111 0.000 1.331 127 G CA -0.967 44.052 45.100 -0.135 0.000 0.925 127 G HN 0.290 nan 8.290 nan 0.000 0.596 128 V N 2.623 122.305 119.914 -0.386 0.000 2.448 128 V HA 0.749 4.848 4.120 -0.035 0.000 0.295 128 V C -0.413 175.471 176.094 -0.349 0.000 1.025 128 V CA -0.735 61.486 62.300 -0.133 0.000 0.859 128 V CB 1.363 33.173 31.823 -0.022 0.000 0.988 128 V HN 0.600 nan 8.190 nan 0.000 0.431 129 F N 4.716 124.648 119.950 -0.031 0.000 2.426 129 F HA 0.597 5.109 4.527 -0.025 0.000 0.348 129 F C 0.216 175.957 175.800 -0.099 0.000 1.124 129 F CA -0.782 57.205 58.000 -0.022 0.000 1.008 129 F CB 1.389 40.463 39.000 0.122 0.000 1.139 129 F HN 0.245 nan 8.300 nan 0.000 0.452 130 I N 4.650 125.236 120.570 0.027 0.000 2.307 130 I HA 0.375 4.523 4.170 -0.035 0.000 0.289 130 I C -0.786 175.256 176.117 -0.125 0.000 1.021 130 I CA -0.678 60.619 61.300 -0.006 0.000 1.224 130 I CB 1.036 39.100 38.000 0.106 0.000 1.376 130 I HN 0.211 nan 8.210 nan 0.000 0.470 131 V N 5.641 125.311 119.914 -0.407 0.000 2.495 131 V HA 0.238 4.336 4.120 -0.035 0.000 0.298 131 V C -0.168 175.510 176.094 -0.694 0.000 1.031 131 V CA -0.751 61.179 62.300 -0.617 0.000 0.871 131 V CB 1.959 33.056 31.823 -1.209 0.000 0.988 131 V HN 0.773 nan 8.190 nan 0.000 0.432 132 D N 4.209 124.079 120.400 -0.883 0.000 2.447 132 D HA 0.353 4.972 4.640 -0.035 0.000 0.265 132 D C 1.008 176.768 176.300 -0.899 0.000 1.250 132 D CA -0.084 52.934 54.000 -1.637 0.000 1.046 132 D CB 1.243 41.003 40.800 -1.733 0.000 1.095 132 D HN 0.503 nan 8.370 nan 0.000 0.555 133 A N -0.668 121.661 122.820 -0.818 0.000 2.235 133 A HA -0.001 4.298 4.320 -0.035 0.000 0.208 133 A C 1.778 179.290 177.584 -0.121 0.000 1.172 133 A CA 0.371 52.272 52.037 -0.225 0.000 0.786 133 A CB -0.548 18.443 19.000 -0.016 0.000 0.804 133 A HN 0.492 nan 8.150 nan 0.000 0.479 134 R N -1.662 118.728 120.500 -0.182 0.000 2.397 134 R HA 0.254 4.573 4.340 -0.035 0.000 0.241 134 R C 1.141 177.407 176.300 -0.056 0.000 0.914 134 R CA 0.554 56.601 56.100 -0.088 0.000 1.071 134 R CB 0.313 30.559 30.300 -0.090 0.000 1.116 134 R HN 0.589 nan 8.270 nan 0.000 0.524 135 G N 0.738 109.493 108.800 -0.074 0.000 2.157 135 G HA2 -0.229 3.709 3.960 -0.035 0.000 0.239 135 G HA3 -0.229 3.709 3.960 -0.035 0.000 0.239 135 G C -0.001 174.901 174.900 0.003 0.000 0.982 135 G CA -0.122 44.991 45.100 0.022 0.000 0.650 135 G HN 0.113 nan 8.290 nan 0.000 0.527 136 V N 1.973 121.823 119.914 -0.107 0.000 2.407 136 V HA 0.472 4.570 4.120 -0.035 0.000 0.278 136 V C 1.158 177.185 176.094 -0.112 0.000 1.037 136 V CA -0.761 61.491 62.300 -0.080 0.000 0.900 136 V CB 1.476 33.237 31.823 -0.103 0.000 0.983 136 V HN 0.320 nan 8.190 nan 0.000 0.459 137 I N 6.604 127.175 120.570 0.002 0.000 2.662 137 I HA 0.069 4.218 4.170 -0.035 0.000 0.285 137 I C 1.380 177.491 176.117 -0.009 0.000 1.161 137 I CA 0.343 61.667 61.300 0.041 0.000 1.415 137 I CB 0.253 38.352 38.000 0.166 0.000 1.385 137 I HN 0.614 nan 8.210 nan 0.000 0.552 138 R N 3.425 123.906 120.500 -0.032 0.000 2.250 138 R HA 0.297 4.616 4.340 -0.035 0.000 0.194 138 R C -0.007 176.312 176.300 0.031 0.000 0.927 138 R CA 0.396 56.491 56.100 -0.008 0.000 1.052 138 R CB 0.513 30.807 30.300 -0.010 0.000 1.055 138 R HN 0.545 nan 8.270 nan 0.000 0.537 139 T N 1.029 115.599 114.554 0.025 0.000 2.885 139 T HA 0.599 4.927 4.350 -0.035 0.000 0.322 139 T C -0.882 173.775 174.700 -0.072 0.000 1.387 139 T CA -0.602 61.502 62.100 0.006 0.000 1.041 139 T CB 2.533 71.422 68.868 0.036 0.000 1.287 139 T HN -0.098 nan 8.240 nan 0.000 0.491 140 M N 2.786 122.310 119.600 -0.125 0.000 2.378 140 M HA 0.620 5.079 4.480 -0.035 0.000 0.289 140 M C -1.705 174.416 176.300 -0.298 0.000 1.136 140 M CA -0.800 54.281 55.300 -0.364 0.000 0.917 140 M CB 2.305 34.656 32.600 -0.415 0.000 1.669 140 M HN 0.274 nan 8.290 nan 0.000 0.461 141 L N 2.398 123.344 121.223 -0.461 0.000 2.408 141 L HA 0.604 4.922 4.340 -0.035 0.000 0.268 141 L C -1.679 174.943 176.870 -0.413 0.000 0.986 141 L CA -0.740 53.980 54.840 -0.200 0.000 0.820 141 L CB 1.917 44.029 42.059 0.089 0.000 1.303 141 L HN 0.655 nan 8.230 nan 0.000 0.411 142 Y N 1.574 121.890 120.300 0.027 0.000 2.787 142 Y HA 0.410 4.932 4.550 -0.047 0.000 0.352 142 Y C -0.675 175.247 175.900 0.036 0.000 1.027 142 Y CA -0.661 57.467 58.100 0.047 0.000 1.219 142 Y CB 0.572 39.025 38.460 -0.013 0.000 1.110 142 Y HN 0.320 nan 8.280 nan 0.000 0.614 143 Y N 4.283 124.636 120.300 0.088 0.000 2.309 143 Y HA 0.336 4.891 4.550 0.008 0.000 0.327 143 Y C -1.842 174.108 175.900 0.085 0.000 1.172 143 Y CA -2.210 55.932 58.100 0.070 0.000 1.280 143 Y CB 0.638 39.125 38.460 0.045 0.000 1.234 143 Y HN 0.315 nan 8.280 nan 0.000 0.512 144 P HA 0.137 nan 4.420 nan 0.000 0.284 144 P C 0.274 177.656 177.300 0.138 0.000 1.292 144 P CA -0.577 62.612 63.100 0.148 0.000 0.800 144 P CB 0.916 32.671 31.700 0.092 0.000 1.188 145 M N -0.468 119.190 119.600 0.096 0.000 2.476 145 M HA -0.024 4.435 4.480 -0.035 0.000 0.262 145 M C 1.159 177.493 176.300 0.058 0.000 1.079 145 M CA 1.529 56.879 55.300 0.083 0.000 1.104 145 M CB -0.563 32.073 32.600 0.060 0.000 1.409 145 M HN 0.180 nan 8.290 nan 0.000 0.467 146 E N 1.175 121.402 120.200 0.045 0.000 2.465 146 E HA 0.140 4.469 4.350 -0.035 0.000 0.191 146 E C -0.119 176.516 176.600 0.059 0.000 1.053 146 E CA 0.008 56.426 56.400 0.031 0.000 0.869 146 E CB 0.201 29.905 29.700 0.005 0.000 0.977 146 E HN 0.610 nan 8.360 nan 0.000 0.483 147 L N 1.405 122.688 121.223 0.100 0.000 2.406 147 L HA 0.498 4.817 4.340 -0.035 0.000 0.270 147 L C -0.136 176.816 176.870 0.136 0.000 0.982 147 L CA -0.660 54.261 54.840 0.136 0.000 0.843 147 L CB 1.672 43.852 42.059 0.202 0.000 1.225 147 L HN 0.077 nan 8.230 nan 0.000 0.412 148 G N 3.913 112.752 108.800 0.065 0.000 2.483 148 G HA2 0.252 4.191 3.960 -0.035 0.000 0.248 148 G HA3 0.252 4.191 3.960 -0.035 0.000 0.248 148 G C 0.007 174.803 174.900 -0.173 0.000 1.248 148 G CA -0.443 44.649 45.100 -0.013 0.000 0.838 148 G HN 0.673 nan 8.290 nan 0.000 0.566 149 R N -0.359 119.906 120.500 -0.391 0.000 2.698 149 R HA 0.028 4.347 4.340 -0.035 0.000 0.266 149 R C -0.110 175.923 176.300 -0.446 0.000 1.026 149 R CA -0.397 55.237 56.100 -0.777 0.000 1.102 149 R CB 0.456 30.423 30.300 -0.555 0.000 0.978 149 R HN 0.345 nan 8.270 nan 0.000 0.436 150 L N 4.128 125.112 121.223 -0.399 0.000 2.282 150 L HA 0.102 4.420 4.340 -0.035 0.000 0.287 150 L C 0.579 177.304 176.870 -0.241 0.000 1.075 150 L CA 0.183 54.905 54.840 -0.196 0.000 0.839 150 L CB 1.353 43.381 42.059 -0.052 0.000 1.219 150 L HN 0.513 nan 8.230 nan 0.000 0.434 151 V N 3.384 123.107 119.914 -0.319 0.000 2.809 151 V HA -0.124 3.975 4.120 -0.035 0.000 0.256 151 V C 1.536 177.450 176.094 -0.300 0.000 1.080 151 V CA 1.358 63.395 62.300 -0.437 0.000 1.102 151 V CB -0.705 30.690 31.823 -0.713 0.000 0.705 151 V HN 0.746 nan 8.190 nan 0.000 0.475 152 D N 0.183 120.446 120.400 -0.228 0.000 2.218 152 D HA -0.174 4.444 4.640 -0.035 0.000 0.204 152 D C 2.145 178.352 176.300 -0.155 0.000 0.976 152 D CA 1.210 55.085 54.000 -0.209 0.000 0.853 152 D CB 0.117 40.857 40.800 -0.100 0.000 0.939 152 D HN 0.528 nan 8.370 nan 0.000 0.481 153 E N 1.032 121.176 120.200 -0.092 0.000 2.107 153 E HA -0.072 4.257 4.350 -0.035 0.000 0.191 153 E C 2.134 178.719 176.600 -0.025 0.000 0.982 153 E CA 0.529 56.915 56.400 -0.024 0.000 0.809 153 E CB -0.265 29.451 29.700 0.027 0.000 0.756 153 E HN 0.262 nan 8.360 nan 0.000 0.459 154 I N 0.270 120.815 120.570 -0.043 0.000 2.226 154 I HA -0.260 3.889 4.170 -0.035 0.000 0.245 154 I C 2.339 178.460 176.117 0.006 0.000 1.100 154 I CA 0.891 62.215 61.300 0.040 0.000 1.374 154 I CB -0.326 37.749 38.000 0.126 0.000 1.057 154 I HN 0.158 nan 8.210 nan 0.000 0.413 155 L N 0.353 121.446 121.223 -0.216 0.000 2.056 155 L HA -0.191 4.128 4.340 -0.035 0.000 0.207 155 L C 2.851 179.511 176.870 -0.350 0.000 1.078 155 L CA 1.265 55.761 54.840 -0.572 0.000 0.749 155 L CB -0.459 40.835 42.059 -1.276 0.000 0.901 155 L HN 0.192 nan 8.230 nan 0.000 0.433 156 R N 0.345 120.763 120.500 -0.137 0.000 2.096 156 R HA -0.178 4.141 4.340 -0.035 0.000 0.235 156 R C 2.250 178.612 176.300 0.104 0.000 1.127 156 R CA 1.453 57.640 56.100 0.146 0.000 0.968 156 R CB -0.220 30.183 30.300 0.172 0.000 0.861 156 R HN 0.327 nan 8.270 nan 0.000 0.440 157 I N 0.111 120.710 120.570 0.048 0.000 2.202 157 I HA -0.255 3.894 4.170 -0.035 0.000 0.242 157 I C 2.444 178.573 176.117 0.021 0.000 1.091 157 I CA 1.287 62.621 61.300 0.057 0.000 1.368 157 I CB -0.205 37.836 38.000 0.070 0.000 1.058 157 I HN 0.152 nan 8.210 nan 0.000 0.410 158 V N -0.052 119.844 119.914 -0.030 0.000 2.488 158 V HA -0.208 3.891 4.120 -0.035 0.000 0.246 158 V C 2.515 178.456 176.094 -0.256 0.000 1.046 158 V CA 1.839 64.028 62.300 -0.185 0.000 1.053 158 V CB -0.480 31.175 31.823 -0.279 0.000 0.679 158 V HN 0.310 nan 8.190 nan 0.000 0.458 159 K N 1.722 122.055 120.400 -0.112 0.000 2.044 159 K HA -0.067 4.232 4.320 -0.035 0.000 0.210 159 K C 2.102 178.674 176.600 -0.046 0.000 1.049 159 K CA 2.400 58.669 56.287 -0.029 0.000 0.927 159 K CB -1.092 31.526 32.500 0.197 0.000 0.713 159 K HN 0.605 nan 8.250 nan 0.000 0.443 160 A N 0.257 123.066 122.820 -0.018 0.000 1.898 160 A HA -0.066 4.232 4.320 -0.035 0.000 0.216 160 A C 2.024 179.518 177.584 -0.150 0.000 1.181 160 A CA 1.336 53.285 52.037 -0.146 0.000 0.620 160 A CB -0.625 18.332 19.000 -0.071 0.000 0.819 160 A HN 0.291 nan 8.150 nan 0.000 0.442 161 L N 0.175 121.364 121.223 -0.057 0.000 2.012 161 L HA -0.186 4.133 4.340 -0.035 0.000 0.210 161 L C 2.360 179.252 176.870 0.036 0.000 1.073 161 L CA 2.017 56.880 54.840 0.038 0.000 0.748 161 L CB -0.941 41.240 42.059 0.204 0.000 0.891 161 L HN 0.395 nan 8.230 nan 0.000 0.431 162 K N -0.876 119.468 120.400 -0.094 0.000 2.026 162 K HA -0.164 4.135 4.320 -0.035 0.000 0.208 162 K C 2.135 178.701 176.600 -0.058 0.000 1.048 162 K CA 1.161 57.394 56.287 -0.090 0.000 0.929 162 K CB -0.328 32.019 32.500 -0.254 0.000 0.713 162 K HN 0.241 nan 8.250 nan 0.000 0.439 163 L N 0.278 121.437 121.223 -0.108 0.000 2.046 163 L HA -0.148 4.171 4.340 -0.035 0.000 0.208 163 L C 2.577 179.373 176.870 -0.123 0.000 1.077 163 L CA 1.363 56.129 54.840 -0.123 0.000 0.747 163 L CB -0.922 41.007 42.059 -0.218 0.000 0.896 163 L HN 0.382 nan 8.230 nan 0.000 0.432 164 G N -0.082 108.632 108.800 -0.144 0.000 2.529 164 G HA2 -0.320 3.619 3.960 -0.035 0.000 0.219 164 G HA3 -0.320 3.619 3.960 -0.035 0.000 0.219 164 G C 1.109 175.991 174.900 -0.029 0.000 1.177 164 G CA 1.285 46.325 45.100 -0.099 0.000 0.773 164 G HN 0.326 nan 8.290 nan 0.000 0.573 165 D N 0.368 120.778 120.400 0.018 0.000 2.117 165 D HA -0.088 4.531 4.640 -0.035 0.000 0.198 165 D C 3.002 179.324 176.300 0.037 0.000 0.982 165 D CA 1.644 55.675 54.000 0.052 0.000 0.828 165 D CB -0.394 40.478 40.800 0.121 0.000 0.967 165 D HN 0.484 nan 8.370 nan 0.000 0.464 166 S N -0.270 115.446 115.700 0.026 0.000 2.425 166 S HA -0.038 4.411 4.470 -0.035 0.000 0.225 166 S C 1.570 176.179 174.600 0.015 0.000 1.024 166 S CA 0.292 58.508 58.200 0.026 0.000 0.951 166 S CB -0.095 63.119 63.200 0.024 0.000 0.796 166 S HN 0.033 nan 8.310 nan 0.000 0.498 167 L N 1.061 122.282 121.223 -0.003 0.000 2.592 167 L HA 0.430 4.749 4.340 -0.035 0.000 0.227 167 L C 0.434 177.305 176.870 0.003 0.000 1.127 167 L CA 0.287 55.128 54.840 0.001 0.000 0.884 167 L CB -1.481 40.571 42.059 -0.012 0.000 1.065 167 L HN 0.278 nan 8.230 nan 0.000 0.457 168 K N 0.687 121.087 120.400 0.000 0.000 3.451 168 K HA -0.215 4.084 4.320 -0.035 0.000 0.273 168 K C -0.277 176.311 176.600 -0.021 0.000 0.944 168 K CA 0.454 56.740 56.287 -0.002 0.000 0.734 168 K CB -0.702 31.807 32.500 0.014 0.000 1.437 168 K HN 0.093 nan 8.250 nan 0.000 0.454 169 R N -0.332 120.140 120.500 -0.045 0.000 2.771 169 R HA 0.681 5.000 4.340 -0.035 0.000 0.274 169 R C -0.490 175.755 176.300 -0.092 0.000 0.987 169 R CA -0.542 55.516 56.100 -0.071 0.000 0.908 169 R CB 1.877 32.126 30.300 -0.085 0.000 1.213 169 R HN 0.243 nan 8.270 nan 0.000 0.468 170 A N 1.247 124.009 122.820 -0.096 0.000 2.281 170 A HA 0.738 5.036 4.320 -0.035 0.000 0.329 170 A C -0.661 176.835 177.584 -0.147 0.000 1.122 170 A CA -0.550 51.424 52.037 -0.105 0.000 0.850 170 A CB 1.184 20.131 19.000 -0.088 0.000 1.207 170 A HN 0.305 nan 8.150 nan 0.000 0.495 171 V N 2.646 122.467 119.914 -0.155 0.000 2.487 171 V HA 0.460 4.558 4.120 -0.035 0.000 0.298 171 V C -2.147 173.901 176.094 -0.078 0.000 1.028 171 V CA -1.191 60.983 62.300 -0.211 0.000 0.860 171 V CB 1.478 33.119 31.823 -0.304 0.000 0.991 171 V HN 0.923 nan 8.190 nan 0.000 0.427 172 P HA 0.358 nan 4.420 nan 0.000 0.276 172 P C -0.277 177.078 177.300 0.091 0.000 1.244 172 P CA -0.303 62.820 63.100 0.038 0.000 0.801 172 P CB 0.771 32.509 31.700 0.064 0.000 1.006 173 A N 1.913 124.767 122.820 0.055 0.000 2.598 173 A HA -0.043 4.256 4.320 -0.035 0.000 0.239 173 A C 0.804 178.440 177.584 0.087 0.000 1.032 173 A CA 0.851 52.925 52.037 0.062 0.000 0.760 173 A CB -1.035 17.987 19.000 0.037 0.000 0.946 173 A HN 0.772 nan 8.150 nan 0.000 0.512 174 D N -0.511 119.944 120.400 0.092 0.000 3.012 174 D HA -0.194 4.425 4.640 -0.035 0.000 0.222 174 D C -0.217 176.142 176.300 0.099 0.000 1.167 174 D CA 1.466 55.511 54.000 0.075 0.000 0.854 174 D CB -1.868 38.947 40.800 0.024 0.000 1.107 174 D HN 0.815 nan 8.370 nan 0.000 0.421 175 W N 2.398 123.691 121.300 -0.012 0.000 2.257 175 W HA 0.175 4.811 4.660 -0.041 0.000 0.337 175 W C -1.552 174.963 176.519 -0.007 0.000 1.321 175 W CA -0.762 56.576 57.345 -0.012 0.000 1.267 175 W CB 0.605 30.060 29.460 -0.008 0.000 1.187 175 W HN -0.097 nan 8.180 nan 0.000 0.565 176 P HA 0.053 nan 4.420 nan 0.000 0.261 176 P C -0.433 176.494 177.300 -0.620 0.000 1.352 176 P CA 0.554 62.779 63.100 -1.460 0.000 0.891 176 P CB 0.384 31.163 31.700 -1.535 0.000 1.383 177 N N 0.751 119.258 118.700 -0.322 0.000 2.635 177 N HA 0.047 4.765 4.740 -0.035 0.000 0.307 177 N C -0.114 175.343 175.510 -0.089 0.000 1.433 177 N CA -0.115 52.830 53.050 -0.174 0.000 0.973 177 N CB -0.296 38.110 38.487 -0.136 0.000 1.304 177 N HN 0.211 nan 8.380 nan 0.000 0.507 178 N N 1.146 119.808 118.700 -0.062 0.000 2.483 178 N HA -0.019 4.699 4.740 -0.035 0.000 0.264 178 N C 0.561 176.043 175.510 -0.047 0.000 1.197 178 N CA 0.283 53.322 53.050 -0.018 0.000 0.927 178 N CB 1.049 39.551 38.487 0.025 0.000 1.065 178 N HN 0.226 nan 8.380 nan 0.000 0.461 179 E N 2.909 123.085 120.200 -0.040 0.000 2.338 179 E HA -0.107 4.222 4.350 -0.035 0.000 0.197 179 E C 1.150 177.707 176.600 -0.071 0.000 1.007 179 E CA 0.865 57.236 56.400 -0.048 0.000 0.849 179 E CB 0.325 30.006 29.700 -0.033 0.000 0.774 179 E HN 0.691 nan 8.360 nan 0.000 0.506 180 I N -0.083 120.428 120.570 -0.098 0.000 2.947 180 I HA -0.013 4.136 4.170 -0.035 0.000 0.263 180 I C 1.986 177.938 176.117 -0.275 0.000 1.130 180 I CA 0.586 61.781 61.300 -0.175 0.000 1.448 180 I CB 0.359 38.243 38.000 -0.193 0.000 1.222 180 I HN 0.070 nan 8.210 nan 0.000 0.453 181 I N -2.775 117.619 120.570 -0.293 0.000 4.225 181 I HA 0.576 4.725 4.170 -0.035 0.000 0.327 181 I C 1.063 177.095 176.117 -0.142 0.000 1.422 181 I CA 0.019 61.061 61.300 -0.430 0.000 1.150 181 I CB 0.446 37.838 38.000 -1.013 0.000 1.192 181 I HN 0.223 nan 8.210 nan 0.000 0.440 182 G N 3.813 112.565 108.800 -0.081 0.000 2.557 182 G HA2 -0.380 3.559 3.960 -0.035 0.000 0.292 182 G HA3 -0.380 3.559 3.960 -0.035 0.000 0.292 182 G C 0.596 175.480 174.900 -0.028 0.000 1.162 182 G CA 0.744 45.816 45.100 -0.047 0.000 0.964 182 G HN 0.780 nan 8.290 nan 0.000 0.541 183 E N 1.482 121.691 120.200 0.015 0.000 2.501 183 E HA 0.447 4.775 4.350 -0.035 0.000 0.200 183 E C 1.109 177.980 176.600 0.451 0.000 1.016 183 E CA 0.316 56.741 56.400 0.041 0.000 0.921 183 E CB 0.184 29.817 29.700 -0.113 0.000 1.034 183 E HN 0.942 nan 8.360 nan 0.000 0.468 184 G N 1.459 110.462 108.800 0.338 0.000 2.544 184 G HA2 0.360 4.298 3.960 -0.035 0.000 0.242 184 G HA3 0.360 4.298 3.960 -0.035 0.000 0.242 184 G C -0.420 174.689 174.900 0.349 0.000 1.247 184 G CA -0.387 44.958 45.100 0.410 0.000 0.840 184 G HN 0.156 nan 8.290 nan 0.000 0.578 185 L N 0.968 122.360 121.223 0.283 0.000 2.346 185 L HA 0.461 4.780 4.340 -0.035 0.000 0.274 185 L C 0.051 177.002 176.870 0.135 0.000 1.007 185 L CA -0.854 54.043 54.840 0.095 0.000 0.818 185 L CB 2.132 44.176 42.059 -0.025 0.000 1.284 185 L HN 0.334 nan 8.230 nan 0.000 0.424 186 I N 2.377 122.964 120.570 0.030 0.000 2.395 186 I HA 0.168 4.317 4.170 -0.035 0.000 0.289 186 I C -0.109 175.974 176.117 -0.057 0.000 1.023 186 I CA -0.669 60.641 61.300 0.016 0.000 1.350 186 I CB 1.703 39.647 38.000 -0.093 0.000 1.409 186 I HN 0.209 nan 8.210 nan 0.000 0.507 187 V N 8.547 128.393 119.914 -0.112 0.000 2.470 187 V HA 0.124 4.223 4.120 -0.035 0.000 0.276 187 V C -1.996 174.032 176.094 -0.109 0.000 1.040 187 V CA -1.446 60.727 62.300 -0.210 0.000 1.008 187 V CB 0.320 31.821 31.823 -0.536 0.000 0.990 187 V HN 0.604 nan 8.190 nan 0.000 0.477 188 P HA 0.094 nan 4.420 nan 0.000 0.262 188 P C -2.317 174.999 177.300 0.027 0.000 1.182 188 P CA -0.579 62.510 63.100 -0.019 0.000 0.761 188 P CB -0.174 31.523 31.700 -0.005 0.000 0.795 189 P HA 0.176 nan 4.420 nan 0.000 0.269 189 P C -2.478 174.945 177.300 0.204 0.000 1.215 189 P CA -1.220 61.977 63.100 0.163 0.000 0.780 189 P CB -0.648 31.158 31.700 0.177 0.000 0.898 190 P HA 0.121 nan 4.420 nan 0.000 0.272 190 P C 0.555 177.999 177.300 0.240 0.000 1.240 190 P CA 0.163 63.411 63.100 0.248 0.000 0.791 190 P CB 0.117 31.978 31.700 0.268 0.000 0.978 191 T N -4.719 109.913 114.554 0.129 0.000 3.144 191 T HA 0.262 4.591 4.350 -0.035 0.000 0.290 191 T C 0.245 174.968 174.700 0.039 0.000 0.966 191 T CA -0.085 62.074 62.100 0.099 0.000 0.907 191 T CB -0.569 68.343 68.868 0.073 0.000 1.152 191 T HN 0.588 nan 8.240 nan 0.000 0.532 192 T N -1.916 112.642 114.554 0.005 0.000 2.864 192 T HA 0.566 4.894 4.350 -0.035 0.000 0.299 192 T C 0.355 174.990 174.700 -0.108 0.000 1.166 192 T CA -0.661 61.415 62.100 -0.040 0.000 1.007 192 T CB 2.590 71.445 68.868 -0.021 0.000 1.219 192 T HN -0.067 nan 8.240 nan 0.000 0.506 193 E N -0.133 119.990 120.200 -0.130 0.000 2.112 193 E HA -0.072 4.257 4.350 -0.035 0.000 0.190 193 E C 1.167 177.683 176.600 -0.140 0.000 0.979 193 E CA 0.720 57.004 56.400 -0.194 0.000 0.814 193 E CB 0.084 29.691 29.700 -0.155 0.000 0.762 193 E HN 0.647 nan 8.360 nan 0.000 0.460 194 D N 0.394 120.746 120.400 -0.080 0.000 2.178 194 D HA -0.191 4.428 4.640 -0.035 0.000 0.201 194 D C 1.781 178.060 176.300 -0.034 0.000 0.980 194 D CA 0.898 54.868 54.000 -0.050 0.000 0.842 194 D CB -0.042 40.741 40.800 -0.028 0.000 0.948 194 D HN 0.252 nan 8.370 nan 0.000 0.472 195 Q N 0.177 119.961 119.800 -0.027 0.000 2.049 195 Q HA -0.082 4.236 4.340 -0.035 0.000 0.198 195 Q C 2.116 178.132 176.000 0.027 0.000 0.971 195 Q CA 1.188 57.000 55.803 0.015 0.000 0.833 195 Q CB 0.029 28.787 28.738 0.034 0.000 0.896 195 Q HN 0.167 nan 8.270 nan 0.000 0.434 196 A N 1.184 123.979 122.820 -0.042 0.000 1.883 196 A HA -0.232 4.067 4.320 -0.035 0.000 0.217 196 A C 2.087 179.664 177.584 -0.011 0.000 1.186 196 A CA 1.579 53.591 52.037 -0.043 0.000 0.624 196 A CB -0.585 18.116 19.000 -0.500 0.000 0.822 196 A HN 0.324 nan 8.150 nan 0.000 0.444 197 R N -0.862 119.596 120.500 -0.070 0.000 2.080 197 R HA -0.140 4.179 4.340 -0.035 0.000 0.236 197 R C 2.493 178.801 176.300 0.013 0.000 1.137 197 R CA 1.360 57.443 56.100 -0.029 0.000 0.943 197 R CB -0.521 29.751 30.300 -0.047 0.000 0.846 197 R HN 0.521 nan 8.270 nan 0.000 0.431 198 A N 0.715 123.544 122.820 0.016 0.000 2.024 198 A HA -0.223 4.075 4.320 -0.035 0.000 0.220 198 A C 2.081 179.696 177.584 0.052 0.000 1.164 198 A CA 1.657 53.710 52.037 0.027 0.000 0.643 198 A CB -0.367 18.649 19.000 0.027 0.000 0.806 198 A HN 0.199 nan 8.150 nan 0.000 0.451 199 R N -1.377 119.177 120.500 0.090 0.000 2.100 199 R HA 0.065 4.384 4.340 -0.035 0.000 0.220 199 R C 2.036 178.410 176.300 0.124 0.000 1.091 199 R CA 1.340 57.526 56.100 0.144 0.000 0.986 199 R CB -0.255 30.175 30.300 0.218 0.000 0.888 199 R HN 0.387 nan 8.270 nan 0.000 0.444 200 M N 0.386 120.054 119.600 0.113 0.000 2.156 200 M HA -0.060 4.399 4.480 -0.035 0.000 0.264 200 M C 1.755 178.080 176.300 0.042 0.000 1.067 200 M CA 1.676 57.031 55.300 0.091 0.000 1.131 200 M CB -0.732 31.934 32.600 0.109 0.000 1.368 200 M HN 0.172 nan 8.290 nan 0.000 0.416 201 E N 0.585 120.802 120.200 0.028 0.000 2.110 201 E HA -0.148 4.181 4.350 -0.035 0.000 0.193 201 E C 2.020 178.614 176.600 -0.009 0.000 0.988 201 E CA 1.687 58.092 56.400 0.007 0.000 0.804 201 E CB -0.216 29.487 29.700 0.004 0.000 0.745 201 E HN 0.568 nan 8.360 nan 0.000 0.458 202 S N 0.318 116.013 115.700 -0.009 0.000 2.392 202 S HA -0.204 4.245 4.470 -0.035 0.000 0.232 202 S C 2.007 176.558 174.600 -0.081 0.000 1.041 202 S CA 1.262 59.436 58.200 -0.045 0.000 1.026 202 S CB -0.981 62.192 63.200 -0.045 0.000 0.845 202 S HN 0.466 nan 8.310 nan 0.000 0.465 203 G N 1.412 110.173 108.800 -0.065 0.000 2.200 203 G HA2 -0.408 3.531 3.960 -0.035 0.000 0.267 203 G HA3 -0.408 3.531 3.960 -0.035 0.000 0.267 203 G C 0.687 175.492 174.900 -0.158 0.000 0.993 203 G CA 0.923 45.973 45.100 -0.085 0.000 0.701 203 G HN 0.937 nan 8.290 nan 0.000 0.524 204 Q N -1.601 118.032 119.800 -0.278 0.000 2.432 204 Q HA 0.337 4.656 4.340 -0.035 0.000 0.205 204 Q C 0.588 176.250 176.000 -0.562 0.000 0.945 204 Q CA 0.517 56.040 55.803 -0.467 0.000 0.924 204 Q CB 0.121 28.486 28.738 -0.622 0.000 1.016 204 Q HN 0.629 nan 8.270 nan 0.000 0.503 205 Y N 0.288 120.518 120.300 -0.118 0.000 2.524 205 Y HA 0.462 4.991 4.550 -0.034 0.000 0.344 205 Y C 0.059 175.757 175.900 -0.337 0.000 1.012 205 Y CA -1.688 56.293 58.100 -0.199 0.000 1.068 205 Y CB 1.329 39.709 38.460 -0.132 0.000 1.249 205 Y HN -0.197 nan 8.280 nan 0.000 0.468 206 R N 1.159 121.396 120.500 -0.439 0.000 2.623 206 R HA 0.300 4.619 4.340 -0.035 0.000 0.271 206 R C -0.466 175.328 176.300 -0.844 0.000 1.043 206 R CA 0.133 55.699 56.100 -0.889 0.000 1.083 206 R CB 0.802 30.153 30.300 -1.581 0.000 0.974 206 R HN 0.557 nan 8.270 nan 0.000 0.436 207 S N 1.601 116.995 115.700 -0.509 0.000 2.546 207 S HA 0.400 4.848 4.470 -0.035 0.000 0.274 207 S C -0.343 174.254 174.600 -0.005 0.000 1.121 207 S CA -0.671 57.452 58.200 -0.129 0.000 0.887 207 S CB 1.364 64.527 63.200 -0.062 0.000 1.094 207 S HN 0.411 nan 8.310 nan 0.000 0.474 208 L N 2.324 123.522 121.223 -0.041 0.000 2.653 208 L HA 0.616 4.935 4.340 -0.035 0.000 0.230 208 L C 0.153 176.844 176.870 -0.297 0.000 1.055 208 L CA 0.931 55.639 54.840 -0.220 0.000 0.880 208 L CB 0.140 41.886 42.059 -0.522 0.000 1.195 208 L HN 0.694 nan 8.230 nan 0.000 0.492 209 D N -2.787 117.369 120.400 -0.407 0.000 2.665 209 D HA 0.100 4.719 4.640 -0.035 0.000 0.287 209 D C 0.407 176.481 176.300 -0.376 0.000 1.266 209 D CA -0.409 53.302 54.000 -0.481 0.000 0.830 209 D CB 0.605 40.840 40.800 -0.942 0.000 1.356 209 D HN 0.003 nan 8.370 nan 0.000 0.437 210 W N 1.063 122.313 121.300 -0.083 0.000 2.468 210 W HA -0.005 4.636 4.660 -0.032 0.000 0.262 210 W C 0.959 177.546 176.519 0.115 0.000 1.241 210 W CA 0.247 57.623 57.345 0.051 0.000 1.232 210 W CB -0.717 28.819 29.460 0.125 0.000 1.124 210 W HN 0.485 nan 8.180 nan 0.000 0.597 211 W N -1.673 119.290 121.300 -0.562 0.000 3.278 211 W HA 0.364 5.001 4.660 -0.038 0.000 0.308 211 W C -0.479 175.966 176.519 -0.123 0.000 1.253 211 W CA -0.883 56.184 57.345 -0.463 0.000 1.759 211 W CB -1.515 27.382 29.460 -0.937 0.000 1.093 211 W HN -0.121 nan 8.180 nan 0.000 0.648 212 F N 2.251 121.871 119.950 -0.550 0.000 2.708 212 F HA 0.395 4.900 4.527 -0.037 0.000 0.344 212 F C -0.597 175.162 175.800 -0.068 0.000 1.447 212 F CA -0.437 57.332 58.000 -0.385 0.000 1.140 212 F CB -0.035 38.462 39.000 -0.839 0.000 1.657 212 F HN -0.326 nan 8.300 nan 0.000 0.598 213 C N 1.769 121.237 119.300 0.281 0.000 2.366 213 C HA 0.673 5.112 4.460 -0.035 0.000 0.345 213 C C -0.560 174.626 174.990 0.328 0.000 1.209 213 C CA -0.442 58.715 59.018 0.231 0.000 2.050 213 C CB 0.100 27.850 27.740 0.017 0.000 2.359 213 C HN 0.897 nan 8.230 nan 0.000 0.527 214 W N 2.184 123.507 121.300 0.039 0.000 3.075 214 W HA 0.726 5.368 4.660 -0.030 0.000 0.334 214 W C -1.317 175.258 176.519 0.094 0.000 1.243 214 W CA -0.644 56.716 57.345 0.025 0.000 1.170 214 W CB 0.677 30.206 29.460 0.115 0.000 1.452 214 W HN 0.649 nan 8.180 nan 0.000 0.572 215 D N -0.499 120.018 120.400 0.195 0.000 2.837 215 D HA 0.504 5.123 4.640 -0.035 0.000 0.294 215 D C -0.598 175.861 176.300 0.264 0.000 1.158 215 D CA -0.527 53.550 54.000 0.128 0.000 1.073 215 D CB 1.077 41.980 40.800 0.172 0.000 1.419 215 D HN 0.459 nan 8.370 nan 0.000 0.584 216 T N -2.612 112.056 114.554 0.190 0.000 3.427 216 T HA 0.430 4.759 4.350 -0.035 0.000 0.306 216 T C -1.950 172.840 174.700 0.150 0.000 1.733 216 T CA -0.937 61.285 62.100 0.203 0.000 1.599 216 T CB 0.589 69.569 68.868 0.188 0.000 0.964 216 T HN 0.278 nan 8.240 nan 0.000 0.701 217 P HA 0.361 nan 4.420 nan 0.000 0.261 217 P C 0.491 177.850 177.300 0.098 0.000 1.268 217 P CA -0.183 62.978 63.100 0.101 0.000 0.833 217 P CB 0.078 31.829 31.700 0.085 0.000 1.231 218 A N 1.141 124.045 122.820 0.140 0.000 2.401 218 A HA 0.441 4.739 4.320 -0.035 0.000 0.259 218 A C 0.827 178.490 177.584 0.131 0.000 1.103 218 A CA -0.176 51.955 52.037 0.156 0.000 0.789 218 A CB 0.041 19.221 19.000 0.300 0.000 1.035 218 A HN 0.315 nan 8.150 nan 0.000 0.491 219 S N 2.342 118.099 115.700 0.096 0.000 2.600 219 S HA 0.204 4.653 4.470 -0.035 0.000 0.265 219 S C 1.217 175.851 174.600 0.057 0.000 1.325 219 S CA -0.182 58.056 58.200 0.063 0.000 1.002 219 S CB 0.701 63.927 63.200 0.043 0.000 0.921 219 S HN 0.755 nan 8.310 nan 0.000 0.554 220 R N 0.543 121.061 120.500 0.029 0.000 2.096 220 R HA -0.150 4.169 4.340 -0.035 0.000 0.240 220 R C 1.423 177.715 176.300 -0.012 0.000 1.139 220 R CA 2.263 58.366 56.100 0.005 0.000 0.952 220 R CB -0.613 29.684 30.300 -0.004 0.000 0.854 220 R HN 0.754 nan 8.270 nan 0.000 0.436 221 D N 0.304 120.698 120.400 -0.009 0.000 2.123 221 D HA -0.155 4.464 4.640 -0.035 0.000 0.196 221 D C 1.504 177.783 176.300 -0.034 0.000 0.992 221 D CA 1.187 55.170 54.000 -0.028 0.000 0.833 221 D CB -0.361 40.426 40.800 -0.021 0.000 0.954 221 D HN 0.222 nan 8.370 nan 0.000 0.455 222 D N 0.335 120.743 120.400 0.013 0.000 2.104 222 D HA -0.107 4.512 4.640 -0.035 0.000 0.194 222 D C 2.363 178.701 176.300 0.062 0.000 0.994 222 D CA 0.496 54.531 54.000 0.059 0.000 0.830 222 D CB -0.357 40.523 40.800 0.133 0.000 0.959 222 D HN 0.059 nan 8.370 nan 0.000 0.452 223 V N 1.070 121.010 119.914 0.042 0.000 2.332 223 V HA -0.238 3.860 4.120 -0.035 0.000 0.248 223 V C 2.230 178.191 176.094 -0.222 0.000 1.055 223 V CA 1.782 64.004 62.300 -0.130 0.000 1.038 223 V CB -0.445 31.307 31.823 -0.119 0.000 0.651 223 V HN 0.202 nan 8.190 nan 0.000 0.450 224 E N -0.529 119.575 120.200 -0.160 0.000 2.158 224 E HA -0.174 4.155 4.350 -0.035 0.000 0.191 224 E C 2.277 178.729 176.600 -0.246 0.000 0.982 224 E CA 0.764 57.055 56.400 -0.182 0.000 0.823 224 E CB -0.068 29.556 29.700 -0.127 0.000 0.766 224 E HN 0.678 nan 8.360 nan 0.000 0.468 225 E N 0.796 120.845 120.200 -0.252 0.000 2.085 225 E HA -0.241 4.088 4.350 -0.035 0.000 0.194 225 E C 1.933 178.081 176.600 -0.752 0.000 0.994 225 E CA 1.193 57.343 56.400 -0.417 0.000 0.801 225 E CB -0.032 29.492 29.700 -0.292 0.000 0.743 225 E HN 0.224 nan 8.360 nan 0.000 0.453 226 A N 1.129 123.668 122.820 -0.468 0.000 1.929 226 A HA -0.090 4.209 4.320 -0.035 0.000 0.216 226 A C 2.103 179.498 177.584 -0.314 0.000 1.176 226 A CA 0.862 52.679 52.037 -0.368 0.000 0.628 226 A CB -0.294 18.648 19.000 -0.097 0.000 0.816 226 A HN 0.154 nan 8.150 nan 0.000 0.444 227 R N -0.694 119.618 120.500 -0.313 0.000 2.120 227 R HA -0.101 4.217 4.340 -0.035 0.000 0.234 227 R C 2.318 178.508 176.300 -0.183 0.000 1.123 227 R CA 1.372 57.337 56.100 -0.225 0.000 0.975 227 R CB -0.328 29.851 30.300 -0.203 0.000 0.866 227 R HN 0.484 nan 8.270 nan 0.000 0.446 228 R N 0.346 120.696 120.500 -0.251 0.000 2.083 228 R HA -0.150 4.168 4.340 -0.035 0.000 0.237 228 R C 2.066 178.319 176.300 -0.078 0.000 1.137 228 R CA 1.697 57.683 56.100 -0.190 0.000 0.951 228 R CB -0.334 29.812 30.300 -0.256 0.000 0.851 228 R HN 0.343 nan 8.270 nan 0.000 0.434 229 Y N -0.032 120.213 120.300 -0.090 0.000 2.128 229 Y HA -0.282 4.246 4.550 -0.036 0.000 0.284 229 Y C 2.162 178.013 175.900 -0.082 0.000 1.154 229 Y CA 0.817 58.858 58.100 -0.098 0.000 1.149 229 Y CB -0.155 38.243 38.460 -0.103 0.000 0.976 229 Y HN 0.073 nan 8.280 nan 0.000 0.505 230 L N -0.528 120.744 121.223 0.082 0.000 2.109 230 L HA -0.140 4.179 4.340 -0.035 0.000 0.207 230 L C 2.486 179.353 176.870 -0.005 0.000 1.086 230 L CA 0.953 55.807 54.840 0.023 0.000 0.760 230 L CB -0.452 41.602 42.059 -0.008 0.000 0.910 230 L HN 0.102 nan 8.230 nan 0.000 0.437 231 R N -0.108 120.378 120.500 -0.023 0.000 2.091 231 R HA -0.192 4.127 4.340 -0.035 0.000 0.238 231 R C 2.446 178.738 176.300 -0.012 0.000 1.136 231 R CA 1.542 57.626 56.100 -0.026 0.000 0.959 231 R CB -0.291 29.984 30.300 -0.042 0.000 0.856 231 R HN 0.256 nan 8.270 nan 0.000 0.437 232 R N 0.461 120.961 120.500 0.001 0.000 2.075 232 R HA -0.094 4.225 4.340 -0.035 0.000 0.232 232 R C 2.145 178.442 176.300 -0.004 0.000 1.126 232 R CA 1.475 57.577 56.100 0.003 0.000 0.963 232 R CB -0.238 30.072 30.300 0.016 0.000 0.858 232 R HN 0.216 nan 8.270 nan 0.000 0.435 233 A N 0.617 123.435 122.820 -0.004 0.000 1.940 233 A HA -0.123 4.175 4.320 -0.035 0.000 0.219 233 A C 2.295 179.874 177.584 -0.008 0.000 1.176 233 A CA 1.800 53.829 52.037 -0.013 0.000 0.631 233 A CB -0.711 18.283 19.000 -0.010 0.000 0.814 233 A HN 0.553 nan 8.150 nan 0.000 0.446 234 A N -0.876 121.940 122.820 -0.006 0.000 2.016 234 A HA 0.116 4.415 4.320 -0.035 0.000 0.217 234 A C 0.773 178.353 177.584 -0.005 0.000 1.162 234 A CA 0.391 52.424 52.037 -0.006 0.000 0.662 234 A CB -0.066 18.928 19.000 -0.011 0.000 0.812 234 A HN 0.400 nan 8.150 nan 0.000 0.450 235 E N 0.625 120.822 120.200 -0.005 0.000 2.283 235 E HA 0.281 4.610 4.350 -0.035 0.000 0.278 235 E C -0.422 176.179 176.600 0.002 0.000 1.027 235 E CA -0.474 55.924 56.400 -0.003 0.000 0.843 235 E CB 1.082 30.779 29.700 -0.004 0.000 1.062 235 E HN 0.277 nan 8.360 nan 0.000 0.401 236 K N 3.989 124.393 120.400 0.006 0.000 2.416 236 K HA 0.104 4.403 4.320 -0.035 0.000 0.283 236 K C -2.109 174.500 176.600 0.014 0.000 1.037 236 K CA -0.978 55.316 56.287 0.012 0.000 0.995 236 K CB 0.102 32.610 32.500 0.014 0.000 0.938 236 K HN 0.176 nan 8.250 nan 0.000 0.475 237 P HA 0.077 nan 4.420 nan 0.000 0.271 237 P C -1.209 176.105 177.300 0.023 0.000 1.216 237 P CA -0.392 62.721 63.100 0.021 0.000 0.771 237 P CB 1.130 32.847 31.700 0.029 0.000 0.864 238 A N 3.530 126.360 122.820 0.017 0.000 2.451 238 A HA 0.332 4.631 4.320 -0.035 0.000 0.266 238 A C 0.139 177.734 177.584 0.018 0.000 1.119 238 A CA -0.021 52.025 52.037 0.015 0.000 0.786 238 A CB -0.617 18.388 19.000 0.009 0.000 1.061 238 A HN 0.600 nan 8.150 nan 0.000 0.503 239 K N 0.919 121.331 120.400 0.020 0.000 4.846 239 K HA -0.080 4.219 4.320 -0.035 0.000 0.925 239 K C -1.033 175.590 176.600 0.038 0.000 1.867 239 K CA 0.093 56.391 56.287 0.018 0.000 1.424 239 K CB -0.940 31.566 32.500 0.010 0.000 2.897 239 K HN 0.717 nan 8.250 nan 0.000 0.179 240 L N 4.799 126.053 121.223 0.052 0.000 2.379 240 L HA 0.315 4.634 4.340 -0.035 0.000 0.269 240 L C 1.746 178.662 176.870 0.077 0.000 1.084 240 L CA -0.824 54.078 54.840 0.103 0.000 0.802 240 L CB 0.691 42.881 42.059 0.218 0.000 1.175 240 L HN 0.570 nan 8.230 nan 0.000 0.448 241 L N 1.114 122.405 121.223 0.114 0.000 2.492 241 L HA -0.138 4.180 4.340 -0.035 0.000 0.223 241 L C 1.978 178.918 176.870 0.116 0.000 1.132 241 L CA 0.680 55.572 54.840 0.087 0.000 0.850 241 L CB -0.390 41.723 42.059 0.090 0.000 0.966 241 L HN 0.722 nan 8.230 nan 0.000 0.454 242 Y N 0.119 120.444 120.300 0.042 0.000 2.395 242 Y HA -0.027 4.502 4.550 -0.035 0.000 0.293 242 Y C 2.052 177.972 175.900 0.034 0.000 1.123 242 Y CA 0.516 58.645 58.100 0.047 0.000 1.227 242 Y CB -0.267 38.229 38.460 0.060 0.000 1.012 242 Y HN 0.093 nan 8.280 nan 0.000 0.552 243 E N 0.928 120.758 120.200 -0.617 0.000 2.013 243 E HA -0.232 4.097 4.350 -0.035 0.000 0.202 243 E C 1.863 178.279 176.600 -0.306 0.000 1.018 243 E CA 1.766 57.804 56.400 -0.604 0.000 0.834 243 E CB -0.198 29.299 29.700 -0.337 0.000 0.770 243 E HN 0.693 nan 8.360 nan 0.000 0.459 244 E N 0.716 120.818 120.200 -0.163 0.000 2.465 244 E HA 0.159 4.488 4.350 -0.035 0.000 0.191 244 E C 0.171 176.728 176.600 -0.071 0.000 1.053 244 E CA 0.098 56.438 56.400 -0.100 0.000 0.869 244 E CB 0.340 29.999 29.700 -0.069 0.000 0.977 244 E HN 0.136 nan 8.360 nan 0.000 0.483 245 A N 0.000 122.786 122.820 -0.057 0.000 2.254 245 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 245 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 245 A CB 0.000 19.012 19.000 0.020 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486