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_J 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 0.000 174.611 174.600 0.019 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 I N 2.028 122.621 120.570 0.040 0.000 2.634 5 I HA 0.570 4.740 4.170 -0.000 0.000 0.284 5 I C -2.032 174.142 176.117 0.096 0.000 1.124 5 I CA -1.449 59.916 61.300 0.108 0.000 1.417 5 I CB 0.157 38.254 38.000 0.162 0.000 1.396 5 I HN -0.009 nan 8.210 nan 0.000 0.571 6 P HA 0.228 nan 4.420 nan 0.000 0.270 6 P C -0.879 176.498 177.300 0.128 0.000 1.223 6 P CA -0.228 62.913 63.100 0.069 0.000 0.785 6 P CB 1.035 32.734 31.700 -0.001 0.000 0.923 7 L N 0.914 122.187 121.223 0.085 0.000 2.313 7 L HA 0.413 4.753 4.340 -0.000 0.000 0.268 7 L C 0.571 177.493 176.870 0.086 0.000 1.010 7 L CA -1.375 53.520 54.840 0.091 0.000 0.814 7 L CB 1.109 43.202 42.059 0.056 0.000 1.304 7 L HN 0.266 nan 8.230 nan 0.000 0.441 8 I N 2.387 123.007 120.570 0.084 0.000 3.015 8 I HA -0.128 4.042 4.170 -0.000 0.000 0.309 8 I C 1.266 177.407 176.117 0.040 0.000 1.229 8 I CA 1.700 63.038 61.300 0.064 0.000 1.430 8 I CB -0.246 37.785 38.000 0.052 0.000 1.347 8 I HN 0.938 nan 8.210 nan 0.000 0.544 9 G N 4.179 112.996 108.800 0.028 0.000 2.213 9 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 9 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 9 G C 0.074 174.980 174.900 0.010 0.000 0.992 9 G CA -0.363 44.743 45.100 0.011 0.000 0.632 9 G HN 0.611 nan 8.290 nan 0.000 0.511 10 E N 0.093 120.306 120.200 0.022 0.000 2.318 10 E HA 0.585 4.935 4.350 -0.000 0.000 0.265 10 E C 0.580 177.193 176.600 0.021 0.000 1.069 10 E CA -0.867 55.542 56.400 0.016 0.000 0.893 10 E CB 0.874 30.582 29.700 0.013 0.000 1.076 10 E HN 0.327 nan 8.360 nan 0.000 0.414 11 R N 1.516 122.027 120.500 0.018 0.000 2.590 11 R HA 0.051 4.391 4.340 -0.000 0.000 0.274 11 R C -0.729 175.614 176.300 0.072 0.000 1.061 11 R CA -0.198 55.928 56.100 0.044 0.000 1.081 11 R CB 0.246 30.568 30.300 0.037 0.000 0.984 11 R HN 0.438 nan 8.270 nan 0.000 0.448 12 F N 6.310 126.244 119.950 -0.025 0.000 2.607 12 F HA 0.149 4.676 4.527 -0.000 0.000 0.374 12 F C -1.670 174.126 175.800 -0.007 0.000 1.104 12 F CA -1.447 56.541 58.000 -0.020 0.000 1.296 12 F CB 0.413 39.434 39.000 0.035 0.000 1.085 12 F HN 0.553 nan 8.300 nan 0.000 0.584 13 P HA -0.074 nan 4.420 nan 0.000 0.261 13 P C -0.959 176.279 177.300 -0.104 0.000 1.183 13 P CA 0.268 63.175 63.100 -0.321 0.000 0.761 13 P CB 0.397 31.814 31.700 -0.470 0.000 0.785 14 E N 4.103 124.296 120.200 -0.012 0.000 2.376 14 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 14 E C -0.084 176.529 176.600 0.021 0.000 1.009 14 E CA 0.511 56.938 56.400 0.045 0.000 0.902 14 E CB -0.093 29.623 29.700 0.027 0.000 0.972 14 E HN 0.363 nan 8.360 nan 0.000 0.439 15 M N 1.271 120.902 119.600 0.051 0.000 2.605 15 M HA 0.447 4.927 4.480 -0.000 0.000 0.281 15 M C -1.162 175.148 176.300 0.016 0.000 1.166 15 M CA -0.844 54.471 55.300 0.025 0.000 0.875 15 M CB 1.741 34.354 32.600 0.021 0.000 1.732 15 M HN 0.063 nan 8.290 nan 0.000 0.504 16 E N 2.294 122.491 120.200 -0.005 0.000 2.197 16 E HA 0.662 5.012 4.350 -0.000 0.000 0.281 16 E C -0.972 175.613 176.600 -0.026 0.000 0.995 16 E CA -0.547 55.838 56.400 -0.025 0.000 0.808 16 E CB 2.789 32.474 29.700 -0.026 0.000 1.093 16 E HN 0.644 nan 8.360 nan 0.000 0.394 17 V N -0.162 119.725 119.914 -0.046 0.000 2.925 17 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 17 V C -0.174 175.883 176.094 -0.062 0.000 1.104 17 V CA -0.880 61.394 62.300 -0.042 0.000 0.954 17 V CB 1.958 33.760 31.823 -0.035 0.000 1.022 17 V HN 0.475 nan 8.190 nan 0.000 0.427 18 T N 3.277 117.803 114.554 -0.047 0.000 2.744 18 T HA 0.651 5.001 4.350 -0.000 0.000 0.291 18 T C 0.255 174.928 174.700 -0.045 0.000 0.957 18 T CA 0.204 62.271 62.100 -0.055 0.000 1.002 18 T CB 0.951 69.786 68.868 -0.055 0.000 0.919 18 T HN 1.265 nan 8.240 nan 0.000 0.468 19 T N -0.688 113.833 114.554 -0.056 0.000 2.942 19 T HA 0.361 4.711 4.350 -0.000 0.000 0.289 19 T C 0.726 175.420 174.700 -0.010 0.000 1.044 19 T CA -0.949 61.128 62.100 -0.039 0.000 1.023 19 T CB 1.372 70.181 68.868 -0.098 0.000 1.123 19 T HN 0.455 nan 8.240 nan 0.000 0.512 20 D N -0.712 119.705 120.400 0.028 0.000 2.379 20 D HA -0.066 4.574 4.640 -0.000 0.000 0.243 20 D C 0.883 177.301 176.300 0.197 0.000 1.088 20 D CA 0.666 54.708 54.000 0.070 0.000 0.925 20 D CB -0.635 40.233 40.800 0.112 0.000 0.888 20 D HN 0.860 nan 8.370 nan 0.000 0.529 21 H N -1.188 117.852 119.070 -0.051 0.000 2.986 21 H HA 0.414 4.970 4.556 -0.000 0.000 0.267 21 H C 0.975 176.259 175.328 -0.074 0.000 1.072 21 H CA -0.174 55.839 56.048 -0.057 0.000 1.202 21 H CB 1.206 30.934 29.762 -0.057 0.000 1.535 21 H HN 0.306 nan 8.280 nan 0.000 0.522 22 G N 0.656 109.475 108.800 0.033 0.000 2.343 22 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.562 22 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.562 22 G C -1.381 173.477 174.900 -0.071 0.000 1.269 22 G CA -0.688 44.395 45.100 -0.028 0.000 1.011 22 G HN 0.035 nan 8.290 nan 0.000 0.498 23 V N 1.211 121.075 119.914 -0.083 0.000 2.465 23 V HA 0.685 4.805 4.120 -0.000 0.000 0.279 23 V C 0.885 176.883 176.094 -0.159 0.000 1.045 23 V CA 0.452 62.692 62.300 -0.100 0.000 0.938 23 V CB 0.711 32.493 31.823 -0.068 0.000 0.986 23 V HN 1.111 nan 8.190 nan 0.000 0.467 24 I N 1.796 122.244 120.570 -0.204 0.000 3.174 24 I HA 0.728 4.898 4.170 -0.000 0.000 0.313 24 I C -0.913 175.090 176.117 -0.189 0.000 1.155 24 I CA -1.259 59.860 61.300 -0.301 0.000 0.977 24 I CB 2.428 40.051 38.000 -0.628 0.000 1.248 24 I HN 0.432 nan 8.210 nan 0.000 0.453 25 K N 3.220 123.526 120.400 -0.156 0.000 2.307 25 K HA 0.664 4.984 4.320 -0.000 0.000 0.263 25 K C -1.647 174.920 176.600 -0.055 0.000 0.973 25 K CA -0.506 55.741 56.287 -0.068 0.000 0.846 25 K CB 1.391 33.874 32.500 -0.029 0.000 1.100 25 K HN 0.648 nan 8.250 nan 0.000 0.438 26 L N 6.484 127.706 121.223 -0.002 0.000 2.325 26 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 26 L C -1.565 175.438 176.870 0.222 0.000 1.023 26 L CA -2.118 52.748 54.840 0.043 0.000 0.811 26 L CB 1.905 43.996 42.059 0.053 0.000 1.249 26 L HN 0.623 nan 8.230 nan 0.000 0.431 27 P HA -0.004 nan 4.420 nan 0.000 0.245 27 P C 0.324 177.716 177.300 0.153 0.000 1.206 27 P CA 0.300 63.555 63.100 0.258 0.000 0.781 27 P CB 0.398 32.341 31.700 0.405 0.000 0.994 28 D N 0.275 120.729 120.400 0.089 0.000 2.154 28 D HA -0.248 4.391 4.640 -0.000 0.000 0.190 28 D C 1.840 178.128 176.300 -0.021 0.000 1.003 28 D CA 1.567 55.591 54.000 0.040 0.000 0.849 28 D CB -1.482 39.332 40.800 0.023 0.000 0.942 28 D HN 0.310 nan 8.370 nan 0.000 0.446 29 H N -1.106 117.840 119.070 -0.206 0.000 2.437 29 H HA -0.212 4.344 4.556 -0.000 0.000 0.296 29 H C 1.513 176.550 175.328 -0.486 0.000 1.121 29 H CA 1.803 57.614 56.048 -0.395 0.000 1.255 29 H CB -0.202 29.198 29.762 -0.603 0.000 1.366 29 H HN 0.344 nan 8.280 nan 0.000 0.512 30 Y N -2.226 118.032 120.300 -0.069 0.000 2.441 30 Y HA 0.023 4.573 4.550 -0.000 0.000 0.288 30 Y C 2.569 178.474 175.900 0.009 0.000 1.118 30 Y CA 0.510 58.589 58.100 -0.034 0.000 1.215 30 Y CB -0.060 38.469 38.460 0.116 0.000 1.118 30 Y HN -0.006 nan 8.280 nan 0.000 0.547 31 V N -0.229 119.778 119.914 0.156 0.000 2.220 31 V HA -0.378 3.741 4.120 -0.000 0.000 0.250 31 V C 2.233 178.346 176.094 0.031 0.000 1.056 31 V CA 2.361 64.711 62.300 0.083 0.000 1.016 31 V CB -1.154 30.710 31.823 0.068 0.000 0.639 31 V HN 0.390 nan 8.190 nan 0.000 0.446 32 S N -0.419 115.273 115.700 -0.013 0.000 2.448 32 S HA -0.367 4.103 4.470 -0.000 0.000 0.250 32 S C 1.631 176.207 174.600 -0.040 0.000 1.088 32 S CA 2.286 60.460 58.200 -0.044 0.000 1.058 32 S CB -0.453 62.685 63.200 -0.104 0.000 0.873 32 S HN 0.824 nan 8.310 nan 0.000 0.473 33 Q N -0.343 119.438 119.800 -0.032 0.000 2.219 33 Q HA 0.372 4.712 4.340 -0.000 0.000 0.209 33 Q C 1.016 177.052 176.000 0.060 0.000 0.854 33 Q CA 0.224 56.026 55.803 -0.003 0.000 0.960 33 Q CB 0.474 29.198 28.738 -0.023 0.000 1.116 33 Q HN 0.496 nan 8.270 nan 0.000 0.500 34 G N 2.429 111.273 108.800 0.073 0.000 2.366 34 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.299 34 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.299 34 G C -0.353 174.652 174.900 0.176 0.000 1.020 34 G CA 0.366 45.531 45.100 0.108 0.000 1.026 34 G HN -0.004 nan 8.290 nan 0.000 0.512 35 K N -0.931 119.596 120.400 0.211 0.000 2.270 35 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 35 K C 0.057 176.856 176.600 0.333 0.000 0.936 35 K CA -1.059 55.402 56.287 0.289 0.000 0.809 35 K CB 1.092 33.766 32.500 0.290 0.000 1.131 35 K HN 0.195 nan 8.250 nan 0.000 0.427 36 W N 3.349 124.679 121.300 0.051 0.000 2.158 36 W HA 0.168 4.828 4.660 -0.000 0.000 0.339 36 W C 0.639 177.130 176.519 -0.047 0.000 1.294 36 W CA -0.068 57.266 57.345 -0.017 0.000 1.231 36 W CB -0.046 29.393 29.460 -0.034 0.000 1.143 36 W HN 0.440 nan 8.180 nan 0.000 0.571 37 F N 0.106 119.981 119.950 -0.125 0.000 2.577 37 F HA 0.807 5.334 4.527 -0.000 0.000 0.318 37 F C -1.135 174.534 175.800 -0.219 0.000 1.065 37 F CA -1.785 55.983 58.000 -0.387 0.000 0.929 37 F CB 0.719 39.109 39.000 -1.016 0.000 1.237 37 F HN -0.062 nan 8.300 nan 0.000 0.468 38 V N 4.328 124.192 119.914 -0.082 0.000 2.384 38 V HA 0.405 4.524 4.120 -0.000 0.000 0.287 38 V C -0.481 175.573 176.094 -0.066 0.000 1.020 38 V CA -0.663 61.589 62.300 -0.080 0.000 0.850 38 V CB 1.305 33.051 31.823 -0.129 0.000 0.987 38 V HN 0.882 nan 8.190 nan 0.000 0.436 39 L N 7.044 128.289 121.223 0.036 0.000 2.296 39 L HA 0.751 5.091 4.340 -0.000 0.000 0.286 39 L C -1.033 175.873 176.870 0.060 0.000 1.023 39 L CA -0.368 54.447 54.840 -0.041 0.000 0.812 39 L CB 0.929 43.072 42.059 0.140 0.000 1.223 39 L HN 0.697 nan 8.230 nan 0.000 0.421 40 F N 1.827 121.698 119.950 -0.131 0.000 2.547 40 F HA 0.761 5.288 4.527 -0.000 0.000 0.316 40 F C -0.500 175.266 175.800 -0.056 0.000 1.121 40 F CA -0.765 57.163 58.000 -0.120 0.000 0.911 40 F CB 1.156 40.007 39.000 -0.250 0.000 1.179 40 F HN 0.273 nan 8.300 nan 0.000 0.443 41 S N 2.087 117.791 115.700 0.007 0.000 2.638 41 S HA 0.644 5.114 4.470 -0.000 0.000 0.298 41 S C -1.267 173.056 174.600 -0.462 0.000 1.111 41 S CA -0.781 57.388 58.200 -0.050 0.000 1.027 41 S CB 1.267 64.529 63.200 0.103 0.000 1.064 41 S HN 0.731 nan 8.310 nan 0.000 0.525 42 H N -0.097 119.131 119.070 0.263 0.000 2.974 42 H HA 0.269 4.825 4.556 -0.000 0.000 0.366 42 H C -2.511 172.933 175.328 0.192 0.000 1.155 42 H CA -1.612 54.588 56.048 0.254 0.000 1.186 42 H CB 1.860 31.821 29.762 0.332 0.000 1.799 42 H HN 0.293 nan 8.280 nan 0.000 0.541 43 P HA 0.084 nan 4.420 nan 0.000 0.225 43 P C -0.252 177.133 177.300 0.141 0.000 1.156 43 P CA 0.860 64.072 63.100 0.187 0.000 0.787 43 P CB 0.837 32.662 31.700 0.209 0.000 0.802 44 A N -1.548 121.330 122.820 0.097 0.000 2.550 44 A HA 0.388 4.707 4.320 -0.000 0.000 0.295 44 A C -1.703 175.690 177.584 -0.318 0.000 1.001 44 A CA -0.764 51.253 52.037 -0.033 0.000 0.660 44 A CB 0.004 18.981 19.000 -0.038 0.000 1.308 44 A HN -0.217 nan 8.150 nan 0.000 0.426 45 D N -0.252 119.831 120.400 -0.527 0.000 2.344 45 D HA 0.581 5.221 4.640 -0.000 0.000 0.244 45 D C 0.244 175.753 176.300 -1.319 0.000 1.134 45 D CA 0.493 53.595 54.000 -1.497 0.000 0.930 45 D CB -0.152 40.210 40.800 -0.730 0.000 1.175 45 D HN 0.646 nan 8.370 nan 0.000 0.437 46 F N -1.501 117.141 119.950 -2.180 0.000 3.074 46 F HA -0.233 4.294 4.527 -0.000 0.000 0.287 46 F C 0.365 175.794 175.800 -0.617 0.000 0.932 46 F CA 0.567 57.925 58.000 -1.069 0.000 0.995 46 F CB -2.178 36.417 39.000 -0.674 0.000 0.966 46 F HN 0.230 nan 8.300 nan 0.000 0.721 47 T N -2.368 111.925 114.554 -0.434 0.000 2.841 47 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 47 T C -1.278 173.394 174.700 -0.046 0.000 1.000 47 T CA -1.695 60.299 62.100 -0.177 0.000 0.977 47 T CB 2.968 71.752 68.868 -0.139 0.000 0.979 47 T HN -0.136 nan 8.240 nan 0.000 0.446 48 P HA -0.021 nan 4.420 nan 0.000 0.217 48 P C 1.656 178.988 177.300 0.053 0.000 1.154 48 P CA 0.395 63.506 63.100 0.017 0.000 0.841 48 P CB -0.000 31.701 31.700 0.003 0.000 0.788 49 V N 0.878 120.827 119.914 0.058 0.000 2.287 49 V HA -0.261 3.858 4.120 -0.000 0.000 0.248 49 V C 2.931 179.096 176.094 0.120 0.000 1.053 49 V CA 2.291 64.642 62.300 0.086 0.000 1.027 49 V CB -1.573 30.306 31.823 0.094 0.000 0.646 49 V HN 0.172 nan 8.190 nan 0.000 0.447 50 C N -0.397 118.986 119.300 0.139 0.000 2.425 50 C HA -0.143 4.316 4.460 -0.000 0.000 0.277 50 C C 2.929 177.841 174.990 -0.129 0.000 1.280 50 C CA 1.411 60.481 59.018 0.087 0.000 1.744 50 C CB -1.455 26.331 27.740 0.077 0.000 1.989 50 C HN 0.633 nan 8.230 nan 0.000 0.491 51 T N 1.347 115.890 114.554 -0.018 0.000 2.759 51 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 51 T C 1.925 176.657 174.700 0.053 0.000 1.042 51 T CA 2.325 64.397 62.100 -0.048 0.000 1.140 51 T CB -0.562 68.376 68.868 0.118 0.000 0.864 51 T HN 0.850 nan 8.240 nan 0.000 0.455 52 T N 0.433 115.040 114.554 0.089 0.000 2.904 52 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 52 T C 1.754 176.519 174.700 0.108 0.000 1.059 52 T CA 0.927 63.087 62.100 0.100 0.000 1.137 52 T CB -0.238 68.676 68.868 0.077 0.000 0.879 52 T HN 0.427 nan 8.240 nan 0.000 0.467 53 E N 0.384 120.671 120.200 0.145 0.000 2.047 53 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 53 E C 1.817 178.654 176.600 0.395 0.000 0.987 53 E CA 0.973 57.488 56.400 0.192 0.000 0.799 53 E CB -0.285 29.603 29.700 0.313 0.000 0.752 53 E HN 0.386 nan 8.360 nan 0.000 0.449 54 F N 0.587 120.632 119.950 0.158 0.000 2.120 54 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 54 F C 2.270 178.212 175.800 0.236 0.000 1.095 54 F CA 0.740 58.898 58.000 0.262 0.000 1.249 54 F CB -0.882 38.112 39.000 -0.009 0.000 0.995 54 F HN -0.093 nan 8.300 nan 0.000 0.480 55 V N -1.365 118.741 119.914 0.319 0.000 2.358 55 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 55 V C 2.546 178.734 176.094 0.158 0.000 1.047 55 V CA 1.914 64.329 62.300 0.192 0.000 1.035 55 V CB -0.801 31.105 31.823 0.139 0.000 0.658 55 V HN 0.402 nan 8.190 nan 0.000 0.452 56 S N -0.729 115.031 115.700 0.099 0.000 2.368 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 56 S C 1.892 176.470 174.600 -0.037 0.000 1.030 56 S CA 1.577 59.764 58.200 -0.023 0.000 0.999 56 S CB -0.408 62.696 63.200 -0.160 0.000 0.844 56 S HN 0.517 nan 8.310 nan 0.000 0.459 57 F N 1.805 121.767 119.950 0.019 0.000 2.075 57 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 57 F C 2.711 178.652 175.800 0.234 0.000 1.113 57 F CA 1.094 59.087 58.000 -0.012 0.000 1.218 57 F CB -0.713 38.050 39.000 -0.396 0.000 0.984 57 F HN 0.288 nan 8.300 nan 0.000 0.472 58 A N 0.324 123.450 122.820 0.509 0.000 1.917 58 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 58 A C 2.249 180.001 177.584 0.279 0.000 1.182 58 A CA 1.703 53.959 52.037 0.365 0.000 0.633 58 A CB -0.688 18.405 19.000 0.155 0.000 0.819 58 A HN 0.297 nan 8.150 nan 0.000 0.448 59 R N -0.892 119.733 120.500 0.207 0.000 2.152 59 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 59 R C 1.597 178.007 176.300 0.183 0.000 1.117 59 R CA 1.284 57.478 56.100 0.158 0.000 0.981 59 R CB -0.210 30.149 30.300 0.098 0.000 0.870 59 R HN 0.447 nan 8.270 nan 0.000 0.451 60 R N -0.325 120.315 120.500 0.234 0.000 2.388 60 R HA 0.011 4.351 4.340 -0.000 0.000 0.247 60 R C 1.260 177.786 176.300 0.376 0.000 0.931 60 R CA -0.130 56.108 56.100 0.230 0.000 1.082 60 R CB 0.044 30.450 30.300 0.177 0.000 1.135 60 R HN 0.232 nan 8.270 nan 0.000 0.525 61 Y N 1.405 121.871 120.300 0.278 0.000 2.114 61 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 61 Y C 2.029 178.068 175.900 0.232 0.000 1.143 61 Y CA 1.758 60.037 58.100 0.298 0.000 1.135 61 Y CB 0.147 38.753 38.460 0.243 0.000 0.980 61 Y HN -0.061 nan 8.280 nan 0.000 0.499 62 E N 0.616 120.887 120.200 0.118 0.000 2.118 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 62 E C 1.760 178.341 176.600 -0.032 0.000 0.992 62 E CA 1.633 58.033 56.400 0.000 0.000 0.804 62 E CB -0.448 29.320 29.700 0.114 0.000 0.741 62 E HN 0.545 nan 8.360 nan 0.000 0.458 63 D N -1.102 119.300 120.400 0.003 0.000 2.117 63 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 63 D C 1.701 177.900 176.300 -0.168 0.000 0.982 63 D CA 0.751 54.710 54.000 -0.069 0.000 0.828 63 D CB -0.296 40.439 40.800 -0.107 0.000 0.967 63 D HN 0.211 nan 8.370 nan 0.000 0.464 64 F N 1.013 120.895 119.950 -0.113 0.000 2.146 64 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 64 F C 2.632 178.332 175.800 -0.167 0.000 1.096 64 F CA 0.828 58.747 58.000 -0.136 0.000 1.275 64 F CB -0.048 38.900 39.000 -0.088 0.000 1.008 64 F HN -0.112 nan 8.300 nan 0.000 0.480 65 Q N 0.013 119.767 119.800 -0.076 0.000 2.181 65 Q HA -0.211 4.128 4.340 -0.000 0.000 0.205 65 Q C 2.285 178.246 176.000 -0.065 0.000 0.980 65 Q CA 1.236 56.958 55.803 -0.135 0.000 0.862 65 Q CB -0.471 28.082 28.738 -0.308 0.000 0.905 65 Q HN 0.422 nan 8.270 nan 0.000 0.429 66 R N 0.271 120.734 120.500 -0.062 0.000 2.148 66 R HA 0.008 4.348 4.340 -0.000 0.000 0.227 66 R C 1.961 178.230 176.300 -0.051 0.000 1.103 66 R CA 0.447 56.522 56.100 -0.041 0.000 0.983 66 R CB 0.052 30.335 30.300 -0.028 0.000 0.874 66 R HN 0.202 nan 8.270 nan 0.000 0.451 67 L N -0.379 120.797 121.223 -0.078 0.000 2.599 67 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 67 L C 0.863 177.648 176.870 -0.141 0.000 1.141 67 L CA 0.442 55.201 54.840 -0.135 0.000 0.877 67 L CB 0.140 42.080 42.059 -0.198 0.000 1.009 67 L HN 0.429 nan 8.230 nan 0.000 0.447 68 G N 1.025 109.795 108.800 -0.049 0.000 2.272 68 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.280 68 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.280 68 G C -0.154 174.790 174.900 0.072 0.000 1.067 68 G CA 0.035 45.146 45.100 0.019 0.000 0.902 68 G HN 0.137 nan 8.290 nan 0.000 0.500 69 V N 0.819 120.775 119.914 0.070 0.000 2.378 69 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 69 V C -0.161 175.977 176.094 0.073 0.000 1.016 69 V CA -1.082 61.301 62.300 0.137 0.000 0.840 69 V CB 1.667 33.633 31.823 0.237 0.000 0.994 69 V HN 0.287 nan 8.190 nan 0.000 0.431 70 D N 4.005 124.421 120.400 0.028 0.000 2.283 70 D HA 0.582 5.222 4.640 -0.000 0.000 0.248 70 D C -0.230 175.961 176.300 -0.181 0.000 1.072 70 D CA -0.059 53.925 54.000 -0.027 0.000 0.929 70 D CB 1.777 42.583 40.800 0.010 0.000 1.182 70 D HN 0.298 nan 8.370 nan 0.000 0.433 71 L N 1.379 122.504 121.223 -0.164 0.000 2.342 71 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 71 L C -0.315 176.318 176.870 -0.395 0.000 1.008 71 L CA -0.991 53.627 54.840 -0.370 0.000 0.818 71 L CB 1.933 43.665 42.059 -0.546 0.000 1.296 71 L HN 0.249 nan 8.230 nan 0.000 0.427 72 I N 0.448 120.629 120.570 -0.649 0.000 2.644 72 I HA 0.649 4.819 4.170 -0.000 0.000 0.291 72 I C -0.239 175.142 176.117 -1.226 0.000 1.180 72 I CA -0.098 60.807 61.300 -0.657 0.000 1.040 72 I CB 2.029 39.792 38.000 -0.394 0.000 1.255 72 I HN 0.582 nan 8.210 nan 0.000 0.422 73 G N 6.573 114.753 108.800 -1.034 0.000 2.511 73 G HA2 0.654 4.614 3.960 -0.000 0.000 0.316 73 G HA3 0.654 4.614 3.960 -0.000 0.000 0.316 73 G C -1.646 173.022 174.900 -0.388 0.000 1.210 73 G CA -0.509 43.969 45.100 -1.037 0.000 0.969 73 G HN 0.552 nan 8.290 nan 0.000 0.492 74 L N 0.181 121.355 121.223 -0.082 0.000 2.505 74 L HA 0.755 5.095 4.340 -0.000 0.000 0.266 74 L C -1.063 175.962 176.870 0.258 0.000 0.954 74 L CA -0.640 54.247 54.840 0.079 0.000 0.852 74 L CB 1.286 43.382 42.059 0.062 0.000 1.282 74 L HN 0.608 nan 8.230 nan 0.000 0.403 75 S N 3.203 119.078 115.700 0.291 0.000 2.546 75 S HA 0.662 5.131 4.470 -0.000 0.000 0.274 75 S C -0.717 174.080 174.600 0.328 0.000 1.121 75 S CA -0.420 57.995 58.200 0.359 0.000 0.887 75 S CB 1.808 65.253 63.200 0.408 0.000 1.094 75 S HN 0.438 nan 8.310 nan 0.000 0.474 76 V N 4.720 124.773 119.914 0.231 0.000 2.055 76 V HA 0.383 4.503 4.120 -0.000 0.000 0.248 76 V C -0.183 175.986 176.094 0.124 0.000 1.476 76 V CA 0.236 62.628 62.300 0.154 0.000 1.417 76 V CB -1.277 30.611 31.823 0.109 0.000 1.465 76 V HN 0.701 nan 8.190 nan 0.000 0.502 77 D N 0.171 120.648 120.400 0.127 0.000 2.692 77 D HA 0.318 4.958 4.640 -0.000 0.000 0.290 77 D C -0.310 175.870 176.300 -0.199 0.000 1.281 77 D CA -0.305 53.710 54.000 0.025 0.000 0.804 77 D CB 2.336 43.197 40.800 0.101 0.000 1.331 77 D HN 0.417 nan 8.370 nan 0.000 0.432 78 S N -0.855 114.730 115.700 -0.191 0.000 2.614 78 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 78 S C 1.268 175.558 174.600 -0.516 0.000 1.303 78 S CA -0.563 57.499 58.200 -0.230 0.000 1.000 78 S CB 1.416 64.635 63.200 0.032 0.000 0.935 78 S HN 0.290 nan 8.310 nan 0.000 0.551 79 V N 1.248 120.873 119.914 -0.483 0.000 2.392 79 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 79 V C 1.728 177.629 176.094 -0.322 0.000 1.059 79 V CA 1.915 63.945 62.300 -0.450 0.000 1.051 79 V CB -1.114 30.424 31.823 -0.476 0.000 0.658 79 V HN 0.846 nan 8.190 nan 0.000 0.455 80 F N 0.228 120.183 119.950 0.007 0.000 2.113 80 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 80 F C 2.752 178.635 175.800 0.138 0.000 1.103 80 F CA 1.634 59.678 58.000 0.074 0.000 1.248 80 F CB -1.072 37.961 39.000 0.056 0.000 0.999 80 F HN 0.035 nan 8.300 nan 0.000 0.475 81 S N -0.857 115.008 115.700 0.275 0.000 2.387 81 S HA -0.233 4.237 4.470 -0.000 0.000 0.230 81 S C 1.781 176.631 174.600 0.416 0.000 1.035 81 S CA 1.455 59.864 58.200 0.349 0.000 1.014 81 S CB -0.533 62.837 63.200 0.283 0.000 0.836 81 S HN 0.369 nan 8.310 nan 0.000 0.466 82 H N 1.139 120.349 119.070 0.233 0.000 2.353 82 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 82 H C 2.063 177.520 175.328 0.216 0.000 1.090 82 H CA 0.955 57.156 56.048 0.255 0.000 1.327 82 H CB -0.574 29.288 29.762 0.167 0.000 1.383 82 H HN 0.390 nan 8.280 nan 0.000 0.508 83 I N 0.216 120.976 120.570 0.317 0.000 2.353 83 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 83 I C 2.166 178.444 176.117 0.270 0.000 1.119 83 I CA 0.800 62.240 61.300 0.234 0.000 1.417 83 I CB -0.100 38.014 38.000 0.190 0.000 1.078 83 I HN 0.070 nan 8.210 nan 0.000 0.421 84 K N 0.281 120.897 120.400 0.360 0.000 2.001 84 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 84 K C 1.763 178.689 176.600 0.544 0.000 1.048 84 K CA 1.229 57.797 56.287 0.467 0.000 0.932 84 K CB -0.866 31.985 32.500 0.585 0.000 0.715 84 K HN 0.341 nan 8.250 nan 0.000 0.437 85 W N 2.759 124.053 121.300 -0.010 0.000 2.290 85 W HA -0.246 4.414 4.660 -0.000 0.000 0.323 85 W C 1.813 178.302 176.519 -0.049 0.000 1.260 85 W CA 1.773 58.766 57.345 -0.586 0.000 1.266 85 W CB -0.484 28.476 29.460 -0.834 0.000 1.149 85 W HN 0.089 nan 8.180 nan 0.000 0.482 86 K N -0.403 120.032 120.400 0.058 0.000 2.148 86 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 86 K C 2.017 178.671 176.600 0.091 0.000 1.050 86 K CA 1.526 57.795 56.287 -0.030 0.000 0.942 86 K CB -0.326 32.148 32.500 -0.043 0.000 0.724 86 K HN 0.230 nan 8.250 nan 0.000 0.446 87 E N -0.390 119.927 120.200 0.195 0.000 2.072 87 E HA -0.213 4.136 4.350 -0.000 0.000 0.191 87 E C 1.689 178.428 176.600 0.232 0.000 0.985 87 E CA 1.075 57.586 56.400 0.186 0.000 0.801 87 E CB -0.080 29.755 29.700 0.226 0.000 0.750 87 E HN 0.398 nan 8.360 nan 0.000 0.452 88 W N 1.368 122.804 121.300 0.226 0.000 2.379 88 W HA -0.143 4.516 4.660 -0.000 0.000 0.307 88 W C 1.854 178.536 176.519 0.271 0.000 1.200 88 W CA 1.318 58.877 57.345 0.358 0.000 1.297 88 W CB -0.135 29.622 29.460 0.494 0.000 1.140 88 W HN -0.059 nan 8.180 nan 0.000 0.507 89 I N 0.487 121.357 120.570 0.500 0.000 2.226 89 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 89 I C 2.398 178.531 176.117 0.027 0.000 1.100 89 I CA 2.084 63.558 61.300 0.290 0.000 1.374 89 I CB -0.803 37.275 38.000 0.130 0.000 1.057 89 I HN 0.121 nan 8.210 nan 0.000 0.413 90 E N 1.300 121.497 120.200 -0.004 0.000 2.072 90 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 90 E C 2.441 178.963 176.600 -0.131 0.000 0.985 90 E CA 0.952 57.315 56.400 -0.061 0.000 0.801 90 E CB -0.030 29.639 29.700 -0.052 0.000 0.750 90 E HN 0.241 nan 8.360 nan 0.000 0.452 91 R N -0.528 119.859 120.500 -0.188 0.000 2.062 91 R HA -0.130 4.209 4.340 -0.000 0.000 0.231 91 R C 2.147 178.113 176.300 -0.558 0.000 1.136 91 R CA 1.754 57.639 56.100 -0.357 0.000 0.948 91 R CB -0.201 29.849 30.300 -0.415 0.000 0.845 91 R HN 0.448 nan 8.270 nan 0.000 0.430 92 H N -0.830 117.900 119.070 -0.567 0.000 2.497 92 H HA 0.081 4.637 4.556 -0.000 0.000 0.282 92 H C 1.964 177.081 175.328 -0.352 0.000 1.003 92 H CA 0.978 56.646 56.048 -0.633 0.000 1.307 92 H CB 0.515 29.450 29.762 -1.379 0.000 1.437 92 H HN 0.251 nan 8.280 nan 0.000 0.544 93 I N -1.004 119.472 120.570 -0.156 0.000 3.339 93 I HA 0.106 4.275 4.170 -0.000 0.000 0.285 93 I C 1.503 177.601 176.117 -0.031 0.000 1.201 93 I CA 0.778 62.066 61.300 -0.019 0.000 1.434 93 I CB 0.529 38.575 38.000 0.078 0.000 1.152 93 I HN 0.279 nan 8.210 nan 0.000 0.443 94 G N 1.881 110.641 108.800 -0.066 0.000 2.141 94 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.231 94 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.231 94 G C 0.068 174.945 174.900 -0.038 0.000 0.984 94 G CA -0.105 44.959 45.100 -0.060 0.000 0.660 94 G HN 0.154 nan 8.290 nan 0.000 0.525 95 V N 1.354 121.251 119.914 -0.027 0.000 2.357 95 V HA 0.542 4.662 4.120 -0.000 0.000 0.284 95 V C 0.808 176.871 176.094 -0.052 0.000 1.018 95 V CA -0.885 61.402 62.300 -0.021 0.000 0.841 95 V CB 1.528 33.359 31.823 0.013 0.000 0.991 95 V HN 0.467 nan 8.190 nan 0.000 0.437 96 R N 4.732 125.185 120.500 -0.077 0.000 2.441 96 R HA 0.442 4.782 4.340 -0.000 0.000 0.284 96 R C -0.924 175.262 176.300 -0.190 0.000 1.070 96 R CA -0.606 55.424 56.100 -0.117 0.000 1.047 96 R CB 0.731 30.962 30.300 -0.114 0.000 1.016 96 R HN 0.516 nan 8.270 nan 0.000 0.477 97 I N 7.272 127.682 120.570 -0.268 0.000 2.328 97 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 97 I C -1.662 174.109 176.117 -0.576 0.000 1.012 97 I CA -2.788 58.205 61.300 -0.512 0.000 1.195 97 I CB 1.257 38.920 38.000 -0.562 0.000 1.350 97 I HN 0.624 nan 8.210 nan 0.000 0.464 98 P HA 0.095 nan 4.420 nan 0.000 0.252 98 P C 0.027 177.165 177.300 -0.269 0.000 1.218 98 P CA 0.366 63.212 63.100 -0.423 0.000 0.807 98 P CB 0.155 31.500 31.700 -0.590 0.000 1.072 99 F N 0.823 120.677 119.950 -0.158 0.000 2.378 99 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 99 F C -2.383 173.131 175.800 -0.476 0.000 1.097 99 F CA -3.721 54.167 58.000 -0.186 0.000 1.079 99 F CB -0.949 37.952 39.000 -0.166 0.000 1.240 99 F HN -0.284 nan 8.300 nan 0.000 0.519 100 P HA 0.424 nan 4.420 nan 0.000 0.276 100 P C -0.878 176.220 177.300 -0.338 0.000 1.261 100 P CA -0.186 62.453 63.100 -0.769 0.000 0.800 100 P CB 1.766 33.112 31.700 -0.590 0.000 1.066 101 I N 0.321 120.725 120.570 -0.277 0.000 2.533 101 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 101 I C 0.287 176.381 176.117 -0.039 0.000 1.056 101 I CA -1.040 60.141 61.300 -0.199 0.000 1.057 101 I CB 1.964 39.805 38.000 -0.265 0.000 1.240 101 I HN 0.138 nan 8.210 nan 0.000 0.423 102 I N 4.950 125.508 120.570 -0.020 0.000 2.471 102 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 102 I C 0.756 177.021 176.117 0.247 0.000 1.079 102 I CA -0.006 61.328 61.300 0.056 0.000 1.398 102 I CB 1.054 39.059 38.000 0.009 0.000 1.403 102 I HN 0.649 nan 8.210 nan 0.000 0.530 103 A N 4.808 127.738 122.820 0.183 0.000 2.350 103 A HA 0.206 4.526 4.320 -0.000 0.000 0.293 103 A C 0.048 177.663 177.584 0.051 0.000 1.231 103 A CA -0.188 51.897 52.037 0.079 0.000 0.883 103 A CB -0.076 18.840 19.000 -0.139 0.000 1.133 103 A HN 0.725 nan 8.150 nan 0.000 0.533 104 D N 3.278 123.733 120.400 0.092 0.000 2.980 104 D HA 0.236 4.876 4.640 -0.000 0.000 0.333 104 D C -2.435 173.897 176.300 0.052 0.000 1.356 104 D CA -1.602 52.439 54.000 0.070 0.000 0.847 104 D CB 0.613 41.473 40.800 0.099 0.000 1.122 104 D HN 0.335 nan 8.370 nan 0.000 0.475 105 P HA 0.061 nan 4.420 nan 0.000 0.271 105 P C 0.306 177.619 177.300 0.022 0.000 1.216 105 P CA 0.318 63.430 63.100 0.021 0.000 0.776 105 P CB 1.774 33.479 31.700 0.007 0.000 0.881 106 Q N 1.746 121.560 119.800 0.022 0.000 6.783 106 Q HA -0.173 4.167 4.340 -0.000 0.000 0.322 106 Q C 1.014 177.027 176.000 0.021 0.000 1.353 106 Q CA 1.331 57.145 55.803 0.018 0.000 0.598 106 Q CB -2.153 26.593 28.738 0.014 0.000 0.362 106 Q HN 0.890 nan 8.270 nan 0.000 0.906 107 G N -0.211 108.607 108.800 0.031 0.000 2.137 107 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 107 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 107 G C 0.413 175.332 174.900 0.031 0.000 1.002 107 G CA 1.258 46.381 45.100 0.039 0.000 0.702 107 G HN 0.342 nan 8.290 nan 0.000 0.515 108 T N 0.193 114.760 114.554 0.022 0.000 2.652 108 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 108 T C 2.624 177.330 174.700 0.011 0.000 1.039 108 T CA 1.985 64.092 62.100 0.012 0.000 1.153 108 T CB -0.210 68.662 68.868 0.007 0.000 0.863 108 T HN 0.393 nan 8.240 nan 0.000 0.428 109 V N 1.730 121.655 119.914 0.019 0.000 2.295 109 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 109 V C 2.884 178.991 176.094 0.021 0.000 1.049 109 V CA 1.770 64.080 62.300 0.016 0.000 1.024 109 V CB -1.237 30.606 31.823 0.033 0.000 0.648 109 V HN 0.548 nan 8.190 nan 0.000 0.447 110 A N -0.328 122.522 122.820 0.050 0.000 1.969 110 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 110 A C 2.401 180.022 177.584 0.061 0.000 1.169 110 A CA 1.735 53.819 52.037 0.077 0.000 0.635 110 A CB -0.508 18.552 19.000 0.099 0.000 0.810 110 A HN 0.469 nan 8.150 nan 0.000 0.445 111 R N -0.647 119.875 120.500 0.037 0.000 2.092 111 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 111 R C 2.341 178.646 176.300 0.008 0.000 1.119 111 R CA 1.584 57.699 56.100 0.025 0.000 0.970 111 R CB -0.164 30.144 30.300 0.014 0.000 0.864 111 R HN 0.446 nan 8.270 nan 0.000 0.440 112 R N 0.339 120.832 120.500 -0.011 0.000 2.148 112 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 112 R C 1.481 177.736 176.300 -0.075 0.000 1.103 112 R CA 1.234 57.306 56.100 -0.046 0.000 0.983 112 R CB -0.157 30.105 30.300 -0.063 0.000 0.874 112 R HN 0.266 nan 8.270 nan 0.000 0.451 113 L N -0.547 120.643 121.223 -0.054 0.000 2.591 113 L HA 0.293 4.633 4.340 -0.000 0.000 0.228 113 L C 1.146 178.077 176.870 0.102 0.000 1.133 113 L CA 0.452 55.262 54.840 -0.051 0.000 0.880 113 L CB 0.129 42.151 42.059 -0.061 0.000 1.033 113 L HN 0.605 nan 8.230 nan 0.000 0.450 114 G N 0.317 109.159 108.800 0.070 0.000 2.184 114 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 114 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 114 G C 0.858 175.823 174.900 0.109 0.000 0.975 114 G CA 0.484 45.632 45.100 0.080 0.000 0.642 114 G HN 0.358 nan 8.290 nan 0.000 0.536 115 L N -0.835 120.486 121.223 0.164 0.000 2.549 115 L HA 0.387 4.727 4.340 -0.000 0.000 0.229 115 L C 1.504 178.441 176.870 0.112 0.000 1.158 115 L CA 0.652 55.601 54.840 0.182 0.000 0.842 115 L CB -0.169 42.030 42.059 0.234 0.000 0.952 115 L HN 0.396 nan 8.230 nan 0.000 0.452 122 T N -2.799 111.697 114.554 -0.097 0.000 9.014 122 T HA -0.300 4.050 4.350 -0.000 0.000 0.325 122 T C 1.032 175.796 174.700 0.107 0.000 1.996 122 T CA 2.166 64.267 62.100 0.001 0.000 3.253 122 T CB -2.306 66.575 68.868 0.023 0.000 1.918 122 T HN 1.303 nan 8.240 nan 0.000 0.863 123 H N 2.313 121.415 119.070 0.053 0.000 2.457 123 H HA 0.050 4.606 4.556 -0.000 0.000 0.297 123 H C 2.704 178.075 175.328 0.072 0.000 1.092 123 H CA 2.061 58.144 56.048 0.059 0.000 1.309 123 H CB -0.816 28.973 29.762 0.045 0.000 1.382 123 H HN 0.966 nan 8.280 nan 0.000 0.535 124 T N -1.840 112.824 114.554 0.182 0.000 3.160 124 T HA 0.059 4.408 4.350 -0.000 0.000 0.257 124 T C 0.987 175.781 174.700 0.158 0.000 1.147 124 T CA 0.025 62.212 62.100 0.144 0.000 1.064 124 T CB -0.568 68.357 68.868 0.095 0.000 0.949 124 T HN -0.045 nan 8.240 nan 0.000 0.526 125 V N 3.001 123.008 119.914 0.155 0.000 2.149 125 V HA 0.375 4.495 4.120 -0.000 0.000 0.245 125 V C 0.476 176.656 176.094 0.143 0.000 1.349 125 V CA -0.137 62.257 62.300 0.156 0.000 1.289 125 V CB -1.299 30.610 31.823 0.143 0.000 1.401 125 V HN 0.406 nan 8.190 nan 0.000 0.501 126 R N 1.638 122.234 120.500 0.159 0.000 2.846 126 R HA 0.805 5.145 4.340 -0.000 0.000 0.263 126 R C -0.118 176.243 176.300 0.101 0.000 1.080 126 R CA -0.489 55.675 56.100 0.107 0.000 0.961 126 R CB 2.326 32.715 30.300 0.148 0.000 1.231 126 R HN 0.684 nan 8.270 nan 0.000 0.465 127 G N 0.280 109.055 108.800 -0.041 0.000 3.226 127 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.685 127 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.685 127 G C -1.461 173.254 174.900 -0.309 0.000 1.207 127 G CA -0.943 43.931 45.100 -0.377 0.000 0.877 127 G HN 0.297 nan 8.290 nan 0.000 0.585 128 V N 2.661 122.289 119.914 -0.477 0.000 2.417 128 V HA 0.739 4.859 4.120 -0.000 0.000 0.291 128 V C -0.269 175.559 176.094 -0.444 0.000 1.024 128 V CA -0.679 61.482 62.300 -0.232 0.000 0.861 128 V CB 1.390 33.159 31.823 -0.090 0.000 0.985 128 V HN 0.602 nan 8.190 nan 0.000 0.436 129 F N 4.818 124.751 119.950 -0.029 0.000 2.411 129 F HA 0.592 5.119 4.527 -0.000 0.000 0.352 129 F C 0.262 175.997 175.800 -0.108 0.000 1.123 129 F CA -0.659 57.327 58.000 -0.024 0.000 1.044 129 F CB 1.212 40.270 39.000 0.097 0.000 1.135 129 F HN 0.237 nan 8.300 nan 0.000 0.461 130 I N 4.516 125.118 120.570 0.055 0.000 2.315 130 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 130 I C -0.777 175.257 176.117 -0.138 0.000 1.006 130 I CA -0.730 60.575 61.300 0.009 0.000 1.265 130 I CB 1.109 39.185 38.000 0.127 0.000 1.387 130 I HN 0.220 nan 8.210 nan 0.000 0.475 131 V N 5.429 125.090 119.914 -0.422 0.000 2.487 131 V HA 0.210 4.329 4.120 -0.000 0.000 0.298 131 V C -0.278 175.348 176.094 -0.781 0.000 1.028 131 V CA -0.817 61.075 62.300 -0.680 0.000 0.860 131 V CB 1.900 32.907 31.823 -1.360 0.000 0.991 131 V HN 0.799 nan 8.190 nan 0.000 0.427 132 D N 4.338 124.144 120.400 -0.989 0.000 2.414 132 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 132 D C 1.159 176.894 176.300 -0.941 0.000 1.252 132 D CA 0.026 52.986 54.000 -1.734 0.000 0.999 132 D CB 1.198 40.995 40.800 -1.671 0.000 1.093 132 D HN 0.506 nan 8.370 nan 0.000 0.515 133 A N -0.346 121.963 122.820 -0.851 0.000 2.209 133 A HA -0.070 4.250 4.320 -0.000 0.000 0.212 133 A C 1.849 179.353 177.584 -0.133 0.000 1.158 133 A CA 0.615 52.510 52.037 -0.236 0.000 0.742 133 A CB -0.554 18.458 19.000 0.021 0.000 0.790 133 A HN 0.519 nan 8.150 nan 0.000 0.472 134 R N -1.376 119.007 120.500 -0.195 0.000 2.317 134 R HA 0.262 4.602 4.340 -0.000 0.000 0.208 134 R C 1.218 177.475 176.300 -0.073 0.000 0.914 134 R CA 0.558 56.599 56.100 -0.099 0.000 1.060 134 R CB 0.094 30.338 30.300 -0.093 0.000 1.015 134 R HN 0.579 nan 8.270 nan 0.000 0.498 135 G N 0.514 109.252 108.800 -0.103 0.000 2.141 135 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 135 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 135 G C 0.021 174.893 174.900 -0.047 0.000 0.982 135 G CA -0.067 45.020 45.100 -0.021 0.000 0.662 135 G HN 0.138 nan 8.290 nan 0.000 0.527 136 V N 2.899 122.724 119.914 -0.149 0.000 2.406 136 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 136 V C 1.379 177.388 176.094 -0.142 0.000 1.043 136 V CA -0.824 61.409 62.300 -0.112 0.000 0.915 136 V CB 1.265 33.024 31.823 -0.106 0.000 0.988 136 V HN 0.323 nan 8.190 nan 0.000 0.466 137 I N 6.383 126.942 120.570 -0.018 0.000 2.845 137 I HA 0.019 4.188 4.170 -0.000 0.000 0.290 137 I C 1.241 177.357 176.117 -0.001 0.000 1.202 137 I CA 0.257 61.580 61.300 0.039 0.000 1.406 137 I CB 0.116 38.221 38.000 0.175 0.000 1.383 137 I HN 0.678 nan 8.210 nan 0.000 0.549 138 R N 3.498 123.984 120.500 -0.023 0.000 2.250 138 R HA 0.265 4.604 4.340 -0.000 0.000 0.194 138 R C 0.117 176.447 176.300 0.051 0.000 0.927 138 R CA 0.432 56.532 56.100 -0.001 0.000 1.052 138 R CB 0.517 30.807 30.300 -0.016 0.000 1.055 138 R HN 0.584 nan 8.270 nan 0.000 0.537 139 T N 0.677 115.265 114.554 0.057 0.000 2.957 139 T HA 0.554 4.904 4.350 -0.000 0.000 0.336 139 T C -1.183 173.514 174.700 -0.005 0.000 1.462 139 T CA -0.522 61.606 62.100 0.046 0.000 1.073 139 T CB 2.306 71.212 68.868 0.064 0.000 1.319 139 T HN -0.122 nan 8.240 nan 0.000 0.485 140 M N 3.098 122.667 119.600 -0.052 0.000 2.324 140 M HA 0.584 5.064 4.480 -0.000 0.000 0.288 140 M C -1.610 174.542 176.300 -0.247 0.000 1.097 140 M CA -0.580 54.560 55.300 -0.267 0.000 0.928 140 M CB 2.272 34.738 32.600 -0.224 0.000 1.648 140 M HN 0.268 nan 8.290 nan 0.000 0.460 141 L N 2.810 123.768 121.223 -0.441 0.000 2.385 141 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 141 L C -1.544 175.058 176.870 -0.447 0.000 0.990 141 L CA -0.647 54.076 54.840 -0.195 0.000 0.821 141 L CB 1.685 43.775 42.059 0.052 0.000 1.279 141 L HN 0.645 nan 8.230 nan 0.000 0.412 142 Y N 2.005 122.357 120.300 0.087 0.000 2.837 142 Y HA 0.379 4.928 4.550 -0.000 0.000 0.356 142 Y C -0.587 175.374 175.900 0.103 0.000 1.035 142 Y CA -0.681 57.463 58.100 0.074 0.000 1.165 142 Y CB 0.354 38.814 38.460 -0.000 0.000 1.147 142 Y HN 0.328 nan 8.280 nan 0.000 0.628 143 Y N 3.888 124.221 120.300 0.055 0.000 2.346 143 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 143 Y C -1.799 174.148 175.900 0.077 0.000 1.178 143 Y CA -2.712 55.423 58.100 0.058 0.000 1.331 143 Y CB 0.346 38.827 38.460 0.034 0.000 1.253 143 Y HN 0.318 nan 8.280 nan 0.000 0.529 144 P HA 0.066 nan 4.420 nan 0.000 0.276 144 P C 0.685 178.065 177.300 0.134 0.000 1.261 144 P CA -0.455 62.724 63.100 0.131 0.000 0.800 144 P CB 0.868 32.611 31.700 0.073 0.000 1.066 145 M N 0.774 120.432 119.600 0.098 0.000 2.267 145 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 145 M C 1.411 177.752 176.300 0.068 0.000 1.063 145 M CA 1.804 57.155 55.300 0.084 0.000 1.090 145 M CB -0.298 32.319 32.600 0.029 0.000 1.392 145 M HN 0.323 nan 8.290 nan 0.000 0.422 146 E N 0.258 120.488 120.200 0.050 0.000 2.479 146 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 146 E C 0.086 176.727 176.600 0.069 0.000 1.049 146 E CA 0.112 56.536 56.400 0.039 0.000 0.870 146 E CB 0.028 29.735 29.700 0.011 0.000 0.944 146 E HN 0.536 nan 8.360 nan 0.000 0.492 147 L N 1.408 122.700 121.223 0.114 0.000 2.406 147 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 147 L C -0.215 176.781 176.870 0.209 0.000 0.982 147 L CA -0.660 54.272 54.840 0.153 0.000 0.843 147 L CB 1.650 43.806 42.059 0.161 0.000 1.225 147 L HN 0.053 nan 8.230 nan 0.000 0.412 148 G N 4.356 113.237 108.800 0.136 0.000 2.483 148 G HA2 0.282 4.242 3.960 -0.000 0.000 0.248 148 G HA3 0.282 4.242 3.960 -0.000 0.000 0.248 148 G C -0.014 174.871 174.900 -0.025 0.000 1.248 148 G CA -0.578 44.563 45.100 0.069 0.000 0.838 148 G HN 0.705 nan 8.290 nan 0.000 0.566 149 R N 0.672 120.994 120.500 -0.297 0.000 2.734 149 R HA 0.090 4.430 4.340 -0.000 0.000 0.266 149 R C -0.468 175.615 176.300 -0.363 0.000 1.044 149 R CA -0.714 54.946 56.100 -0.733 0.000 1.128 149 R CB 0.571 30.425 30.300 -0.743 0.000 1.010 149 R HN 0.324 nan 8.270 nan 0.000 0.461 150 L N 3.061 124.112 121.223 -0.286 0.000 2.334 150 L HA 0.059 4.399 4.340 -0.000 0.000 0.286 150 L C 0.833 177.560 176.870 -0.239 0.000 1.108 150 L CA 0.058 54.803 54.840 -0.158 0.000 0.875 150 L CB 1.148 43.191 42.059 -0.026 0.000 1.246 150 L HN 0.556 nan 8.230 nan 0.000 0.439 151 V N 3.083 122.798 119.914 -0.331 0.000 2.594 151 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 151 V C 1.636 177.566 176.094 -0.272 0.000 1.069 151 V CA 1.605 63.646 62.300 -0.432 0.000 1.082 151 V CB -0.694 30.715 31.823 -0.690 0.000 0.680 151 V HN 0.744 nan 8.190 nan 0.000 0.469 152 D N -0.022 120.252 120.400 -0.211 0.000 2.263 152 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 152 D C 2.158 178.354 176.300 -0.173 0.000 0.971 152 D CA 1.170 55.050 54.000 -0.200 0.000 0.867 152 D CB 0.095 40.847 40.800 -0.080 0.000 0.929 152 D HN 0.506 nan 8.370 nan 0.000 0.492 153 E N 1.097 121.233 120.200 -0.107 0.000 2.107 153 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 153 E C 2.081 178.646 176.600 -0.058 0.000 0.982 153 E CA 0.516 56.888 56.400 -0.048 0.000 0.809 153 E CB -0.323 29.379 29.700 0.003 0.000 0.756 153 E HN 0.277 nan 8.360 nan 0.000 0.459 154 I N 0.196 120.723 120.570 -0.072 0.000 2.286 154 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 154 I C 2.246 178.315 176.117 -0.081 0.000 1.115 154 I CA 0.818 62.126 61.300 0.014 0.000 1.392 154 I CB -0.200 37.901 38.000 0.169 0.000 1.065 154 I HN 0.145 nan 8.210 nan 0.000 0.418 155 L N 0.014 121.014 121.223 -0.372 0.000 2.109 155 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 155 L C 2.772 179.312 176.870 -0.549 0.000 1.086 155 L CA 1.049 55.400 54.840 -0.814 0.000 0.760 155 L CB -0.454 40.691 42.059 -1.522 0.000 0.910 155 L HN 0.186 nan 8.230 nan 0.000 0.437 156 R N 0.526 120.864 120.500 -0.269 0.000 2.096 156 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 156 R C 2.234 178.570 176.300 0.059 0.000 1.127 156 R CA 1.356 57.495 56.100 0.064 0.000 0.968 156 R CB -0.160 30.227 30.300 0.145 0.000 0.861 156 R HN 0.323 nan 8.270 nan 0.000 0.440 157 I N 0.273 120.848 120.570 0.008 0.000 2.163 157 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 157 I C 2.465 178.577 176.117 -0.008 0.000 1.081 157 I CA 1.255 62.573 61.300 0.031 0.000 1.353 157 I CB -0.348 37.682 38.000 0.051 0.000 1.054 157 I HN 0.126 nan 8.210 nan 0.000 0.407 158 V N 0.181 120.059 119.914 -0.060 0.000 2.626 158 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 158 V C 2.453 178.375 176.094 -0.287 0.000 1.067 158 V CA 2.054 64.233 62.300 -0.201 0.000 1.081 158 V CB -0.576 31.091 31.823 -0.259 0.000 0.686 158 V HN 0.356 nan 8.190 nan 0.000 0.468 159 K N 1.541 121.854 120.400 -0.146 0.000 2.001 159 K HA 0.086 4.406 4.320 -0.000 0.000 0.208 159 K C 2.178 178.733 176.600 -0.074 0.000 1.048 159 K CA 2.059 58.305 56.287 -0.068 0.000 0.932 159 K CB -0.966 31.626 32.500 0.152 0.000 0.715 159 K HN 0.528 nan 8.250 nan 0.000 0.437 160 A N 0.556 123.357 122.820 -0.031 0.000 1.902 160 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 160 A C 2.040 179.520 177.584 -0.174 0.000 1.181 160 A CA 1.363 53.302 52.037 -0.163 0.000 0.623 160 A CB -0.674 18.294 19.000 -0.053 0.000 0.818 160 A HN 0.316 nan 8.150 nan 0.000 0.443 161 L N -0.218 120.956 121.223 -0.081 0.000 2.042 161 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 161 L C 2.327 179.198 176.870 0.002 0.000 1.076 161 L CA 2.028 56.873 54.840 0.007 0.000 0.749 161 L CB -0.825 41.331 42.059 0.161 0.000 0.893 161 L HN 0.373 nan 8.230 nan 0.000 0.432 162 K N -1.118 119.206 120.400 -0.126 0.000 2.057 162 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 162 K C 2.102 178.657 176.600 -0.074 0.000 1.050 162 K CA 0.947 57.165 56.287 -0.115 0.000 0.935 162 K CB -0.151 32.174 32.500 -0.292 0.000 0.715 162 K HN 0.203 nan 8.250 nan 0.000 0.439 163 L N -0.013 121.136 121.223 -0.123 0.000 1.989 163 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 163 L C 2.491 179.281 176.870 -0.134 0.000 1.071 163 L CA 1.560 56.317 54.840 -0.138 0.000 0.749 163 L CB -1.033 40.882 42.059 -0.241 0.000 0.890 163 L HN 0.375 nan 8.230 nan 0.000 0.431 164 G N 0.054 108.756 108.800 -0.163 0.000 2.631 164 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 164 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 164 G C 1.115 175.989 174.900 -0.044 0.000 1.214 164 G CA 1.427 46.458 45.100 -0.115 0.000 0.785 164 G HN 0.331 nan 8.290 nan 0.000 0.596 165 D N 0.330 120.733 120.400 0.005 0.000 2.104 165 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 165 D C 3.009 179.326 176.300 0.029 0.000 0.994 165 D CA 1.857 55.882 54.000 0.042 0.000 0.830 165 D CB -0.483 40.384 40.800 0.112 0.000 0.959 165 D HN 0.485 nan 8.370 nan 0.000 0.452 166 S N -0.286 115.426 115.700 0.020 0.000 2.395 166 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 166 S C 1.675 176.279 174.600 0.006 0.000 1.027 166 S CA 0.279 58.490 58.200 0.018 0.000 0.965 166 S CB -0.234 62.976 63.200 0.015 0.000 0.812 166 S HN 0.056 nan 8.310 nan 0.000 0.482 167 L N 1.221 122.437 121.223 -0.012 0.000 2.599 167 L HA 0.387 4.727 4.340 -0.000 0.000 0.230 167 L C 0.212 177.079 176.870 -0.006 0.000 1.141 167 L CA 0.409 55.243 54.840 -0.010 0.000 0.877 167 L CB -1.485 40.557 42.059 -0.029 0.000 1.009 167 L HN 0.292 nan 8.230 nan 0.000 0.447 168 K N 0.981 121.377 120.400 -0.006 0.000 4.007 168 K HA -0.212 4.107 4.320 -0.000 0.000 0.279 168 K C -0.494 176.089 176.600 -0.027 0.000 0.919 168 K CA 0.464 56.747 56.287 -0.007 0.000 0.800 168 K CB -0.839 31.668 32.500 0.011 0.000 1.572 168 K HN 0.096 nan 8.250 nan 0.000 0.443 169 R N -0.169 120.300 120.500 -0.052 0.000 2.536 169 R HA 0.504 4.844 4.340 -0.000 0.000 0.269 169 R C -0.732 175.502 176.300 -0.110 0.000 1.113 169 R CA -0.458 55.591 56.100 -0.084 0.000 0.948 169 R CB 1.743 31.983 30.300 -0.100 0.000 1.237 169 R HN 0.320 nan 8.270 nan 0.000 0.441 170 A N 2.041 124.794 122.820 -0.113 0.000 2.286 170 A HA 0.652 4.972 4.320 -0.000 0.000 0.286 170 A C -0.269 177.212 177.584 -0.172 0.000 1.097 170 A CA -0.431 51.532 52.037 -0.122 0.000 0.821 170 A CB 0.863 19.800 19.000 -0.104 0.000 1.076 170 A HN 0.313 nan 8.150 nan 0.000 0.490 171 V N 3.391 123.199 119.914 -0.177 0.000 2.448 171 V HA 0.431 4.550 4.120 -0.000 0.000 0.295 171 V C -2.062 173.978 176.094 -0.090 0.000 1.025 171 V CA -1.252 60.906 62.300 -0.237 0.000 0.859 171 V CB 1.362 33.004 31.823 -0.301 0.000 0.988 171 V HN 0.922 nan 8.190 nan 0.000 0.431 172 P HA 0.324 nan 4.420 nan 0.000 0.274 172 P C -0.198 177.155 177.300 0.088 0.000 1.237 172 P CA -0.232 62.880 63.100 0.020 0.000 0.793 172 P CB 0.765 32.485 31.700 0.032 0.000 0.977 173 A N 2.148 125.002 122.820 0.057 0.000 2.616 173 A HA -0.038 4.282 4.320 -0.000 0.000 0.234 173 A C 0.787 178.423 177.584 0.087 0.000 1.024 173 A CA 0.959 53.036 52.037 0.066 0.000 0.758 173 A CB -0.927 18.099 19.000 0.043 0.000 0.939 173 A HN 0.758 nan 8.150 nan 0.000 0.510 174 D N -1.067 119.386 120.400 0.088 0.000 3.079 174 D HA -0.190 4.450 4.640 -0.000 0.000 0.214 174 D C -0.225 176.112 176.300 0.062 0.000 1.145 174 D CA 1.573 55.607 54.000 0.057 0.000 0.958 174 D CB -2.045 38.763 40.800 0.013 0.000 1.117 174 D HN 0.817 nan 8.370 nan 0.000 0.416 175 W N 2.876 124.164 121.300 -0.021 0.000 2.385 175 W HA 0.192 4.852 4.660 -0.000 0.000 0.336 175 W C -1.435 175.076 176.519 -0.013 0.000 1.351 175 W CA -0.635 56.697 57.345 -0.022 0.000 1.295 175 W CB 0.633 30.079 29.460 -0.022 0.000 1.239 175 W HN -0.085 nan 8.180 nan 0.000 0.565 176 P HA 0.056 nan 4.420 nan 0.000 0.261 176 P C -0.371 176.528 177.300 -0.668 0.000 1.352 176 P CA 0.480 62.621 63.100 -1.598 0.000 0.891 176 P CB 0.384 31.079 31.700 -1.675 0.000 1.383 177 N N 0.686 119.173 118.700 -0.357 0.000 2.538 177 N HA 0.049 4.789 4.740 -0.000 0.000 0.291 177 N C 0.023 175.467 175.510 -0.110 0.000 1.323 177 N CA -0.119 52.812 53.050 -0.198 0.000 0.934 177 N CB -0.197 38.199 38.487 -0.152 0.000 1.255 177 N HN 0.251 nan 8.380 nan 0.000 0.509 178 N N 1.013 119.662 118.700 -0.085 0.000 2.492 178 N HA -0.033 4.707 4.740 -0.000 0.000 0.262 178 N C 0.555 176.032 175.510 -0.056 0.000 1.202 178 N CA 0.204 53.233 53.050 -0.036 0.000 0.926 178 N CB 1.148 39.636 38.487 0.001 0.000 1.078 178 N HN 0.076 nan 8.380 nan 0.000 0.454 179 E N 2.619 122.792 120.200 -0.045 0.000 2.268 179 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 179 E C 1.283 177.840 176.600 -0.071 0.000 0.995 179 E CA 1.133 57.503 56.400 -0.051 0.000 0.836 179 E CB 0.179 29.858 29.700 -0.037 0.000 0.763 179 E HN 0.655 nan 8.360 nan 0.000 0.491 180 I N -0.297 120.215 120.570 -0.096 0.000 2.556 180 I HA -0.003 4.167 4.170 -0.000 0.000 0.251 180 I C 1.920 177.893 176.117 -0.239 0.000 1.105 180 I CA 0.702 61.905 61.300 -0.162 0.000 1.436 180 I CB 0.114 38.004 38.000 -0.183 0.000 1.139 180 I HN 0.086 nan 8.210 nan 0.000 0.438 181 I N -2.278 118.132 120.570 -0.266 0.000 4.225 181 I HA 0.558 4.728 4.170 -0.000 0.000 0.327 181 I C 1.254 177.287 176.117 -0.139 0.000 1.422 181 I CA -0.031 61.028 61.300 -0.402 0.000 1.150 181 I CB 0.268 37.636 38.000 -1.054 0.000 1.192 181 I HN 0.199 nan 8.210 nan 0.000 0.440 182 G N 3.776 112.524 108.800 -0.086 0.000 2.692 182 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.339 182 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.339 182 G C 0.864 175.729 174.900 -0.058 0.000 1.226 182 G CA 1.167 46.228 45.100 -0.065 0.000 0.979 182 G HN 0.797 nan 8.290 nan 0.000 0.549 183 E N 2.034 122.215 120.200 -0.033 0.000 2.502 183 E HA 0.350 4.700 4.350 -0.000 0.000 0.194 183 E C 1.319 178.165 176.600 0.410 0.000 1.062 183 E CA 0.354 56.778 56.400 0.039 0.000 0.867 183 E CB -0.294 29.378 29.700 -0.047 0.000 0.888 183 E HN 0.833 nan 8.360 nan 0.000 0.510 184 G N 1.301 110.275 108.800 0.289 0.000 2.664 184 G HA2 0.367 4.327 3.960 -0.000 0.000 0.242 184 G HA3 0.367 4.327 3.960 -0.000 0.000 0.242 184 G C -0.476 174.597 174.900 0.287 0.000 1.225 184 G CA -0.424 44.879 45.100 0.338 0.000 0.849 184 G HN 0.144 nan 8.290 nan 0.000 0.581 185 L N -0.235 121.115 121.223 0.213 0.000 2.354 185 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 185 L C -0.260 176.647 176.870 0.063 0.000 1.005 185 L CA -0.897 53.961 54.840 0.031 0.000 0.819 185 L CB 2.312 44.316 42.059 -0.092 0.000 1.311 185 L HN 0.331 nan 8.230 nan 0.000 0.423 186 I N 1.829 122.368 120.570 -0.051 0.000 2.395 186 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 186 I C -0.071 175.975 176.117 -0.120 0.000 1.023 186 I CA -0.492 60.755 61.300 -0.090 0.000 1.350 186 I CB 1.455 39.326 38.000 -0.214 0.000 1.409 186 I HN 0.190 nan 8.210 nan 0.000 0.507 187 V N 8.562 128.372 119.914 -0.174 0.000 2.521 187 V HA 0.123 4.242 4.120 -0.000 0.000 0.286 187 V C -2.012 174.001 176.094 -0.135 0.000 1.034 187 V CA -1.426 60.736 62.300 -0.229 0.000 1.045 187 V CB 0.094 31.610 31.823 -0.512 0.000 0.974 187 V HN 0.604 nan 8.190 nan 0.000 0.480 188 P HA 0.166 nan 4.420 nan 0.000 0.267 188 P C -2.363 174.946 177.300 0.015 0.000 1.205 188 P CA -0.997 62.083 63.100 -0.033 0.000 0.765 188 P CB -0.267 31.424 31.700 -0.015 0.000 0.828 189 P HA 0.042 nan 4.420 nan 0.000 0.265 189 P C -2.373 175.045 177.300 0.197 0.000 1.187 189 P CA -0.769 62.423 63.100 0.153 0.000 0.766 189 P CB -0.811 30.996 31.700 0.178 0.000 0.820 190 P HA 0.083 nan 4.420 nan 0.000 0.275 190 P C 0.567 178.009 177.300 0.237 0.000 1.227 190 P CA 0.046 63.288 63.100 0.237 0.000 0.781 190 P CB 0.220 32.075 31.700 0.258 0.000 0.906 191 T N -2.526 112.109 114.554 0.134 0.000 3.134 191 T HA 0.229 4.579 4.350 -0.000 0.000 0.260 191 T C 0.461 175.190 174.700 0.048 0.000 1.027 191 T CA -0.121 62.046 62.100 0.112 0.000 0.913 191 T CB -0.691 68.226 68.868 0.082 0.000 1.046 191 T HN 0.601 nan 8.240 nan 0.000 0.553 192 T N -2.364 112.193 114.554 0.004 0.000 2.883 192 T HA 0.519 4.869 4.350 -0.000 0.000 0.301 192 T C 0.491 175.113 174.700 -0.130 0.000 1.158 192 T CA -0.729 61.342 62.100 -0.049 0.000 1.007 192 T CB 2.344 71.197 68.868 -0.026 0.000 1.186 192 T HN -0.072 nan 8.240 nan 0.000 0.499 193 E N 0.500 120.605 120.200 -0.158 0.000 2.049 193 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 193 E C 1.224 177.727 176.600 -0.162 0.000 1.007 193 E CA 1.974 58.245 56.400 -0.214 0.000 0.809 193 E CB -0.064 29.544 29.700 -0.153 0.000 0.749 193 E HN 0.708 nan 8.360 nan 0.000 0.450 194 D N -0.037 120.308 120.400 -0.092 0.000 2.104 194 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 194 D C 1.858 178.134 176.300 -0.040 0.000 0.994 194 D CA 0.990 54.956 54.000 -0.055 0.000 0.830 194 D CB -0.209 40.572 40.800 -0.031 0.000 0.959 194 D HN 0.149 nan 8.370 nan 0.000 0.452 195 Q N -0.378 119.405 119.800 -0.028 0.000 2.170 195 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 195 Q C 1.993 178.014 176.000 0.035 0.000 0.976 195 Q CA 1.201 57.013 55.803 0.015 0.000 0.858 195 Q CB -0.005 28.752 28.738 0.032 0.000 0.907 195 Q HN 0.236 nan 8.270 nan 0.000 0.433 196 A N 0.882 123.682 122.820 -0.034 0.000 1.873 196 A HA -0.186 4.133 4.320 -0.000 0.000 0.215 196 A C 2.065 179.651 177.584 0.003 0.000 1.186 196 A CA 1.218 53.238 52.037 -0.028 0.000 0.616 196 A CB -0.510 18.223 19.000 -0.446 0.000 0.823 196 A HN 0.247 nan 8.150 nan 0.000 0.442 197 R N -0.484 119.980 120.500 -0.059 0.000 2.082 197 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 197 R C 2.464 178.776 176.300 0.021 0.000 1.136 197 R CA 1.541 57.628 56.100 -0.021 0.000 0.935 197 R CB -0.542 29.733 30.300 -0.042 0.000 0.842 197 R HN 0.455 nan 8.270 nan 0.000 0.430 198 A N 1.174 124.005 122.820 0.018 0.000 1.896 198 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 198 A C 2.172 179.791 177.584 0.059 0.000 1.206 198 A CA 2.174 54.230 52.037 0.031 0.000 0.647 198 A CB -0.701 18.316 19.000 0.028 0.000 0.828 198 A HN 0.398 nan 8.150 nan 0.000 0.455 199 R N -1.266 119.296 120.500 0.102 0.000 2.091 199 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 199 R C 2.121 178.508 176.300 0.146 0.000 1.136 199 R CA 2.046 58.245 56.100 0.163 0.000 0.959 199 R CB -0.315 30.124 30.300 0.232 0.000 0.856 199 R HN 0.467 nan 8.270 nan 0.000 0.437 200 M N -0.117 119.563 119.600 0.134 0.000 2.254 200 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 200 M C 1.799 178.132 176.300 0.056 0.000 1.066 200 M CA 1.515 56.882 55.300 0.112 0.000 1.123 200 M CB -0.537 32.144 32.600 0.136 0.000 1.388 200 M HN 0.215 nan 8.290 nan 0.000 0.425 201 E N 0.235 120.457 120.200 0.038 0.000 2.208 201 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 201 E C 1.963 178.560 176.600 -0.005 0.000 0.988 201 E CA 1.290 57.699 56.400 0.014 0.000 0.828 201 E CB 0.138 29.843 29.700 0.009 0.000 0.763 201 E HN 0.509 nan 8.360 nan 0.000 0.478 202 S N -0.546 115.147 115.700 -0.011 0.000 2.481 202 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 202 S C 1.771 176.323 174.600 -0.080 0.000 0.996 202 S CA 0.489 58.660 58.200 -0.049 0.000 0.942 202 S CB -0.232 62.929 63.200 -0.064 0.000 0.768 202 S HN 0.321 nan 8.310 nan 0.000 0.520 203 G N 2.418 111.183 108.800 -0.059 0.000 2.416 203 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 203 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 203 G C 0.542 175.353 174.900 -0.149 0.000 0.985 203 G CA 0.816 45.870 45.100 -0.076 0.000 0.934 203 G HN 0.912 nan 8.290 nan 0.000 0.513 204 Q N -1.752 117.890 119.800 -0.264 0.000 2.319 204 Q HA 0.401 4.741 4.340 -0.000 0.000 0.202 204 Q C 0.259 175.912 176.000 -0.578 0.000 0.896 204 Q CA -0.007 55.535 55.803 -0.436 0.000 0.942 204 Q CB 0.361 28.747 28.738 -0.586 0.000 1.083 204 Q HN 0.610 nan 8.270 nan 0.000 0.510 205 Y N 0.276 120.509 120.300 -0.112 0.000 2.524 205 Y HA 0.475 5.024 4.550 -0.000 0.000 0.347 205 Y C -0.034 175.678 175.900 -0.313 0.000 1.005 205 Y CA -1.626 56.361 58.100 -0.188 0.000 1.025 205 Y CB 1.579 39.957 38.460 -0.136 0.000 1.275 205 Y HN -0.133 nan 8.280 nan 0.000 0.460 206 R N 0.986 121.263 120.500 -0.370 0.000 2.827 206 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 206 R C -0.551 175.295 176.300 -0.757 0.000 1.048 206 R CA -0.025 55.617 56.100 -0.764 0.000 1.173 206 R CB 0.755 30.235 30.300 -1.368 0.000 1.070 206 R HN 0.553 nan 8.270 nan 0.000 0.498 207 S N 0.530 115.884 115.700 -0.577 0.000 2.570 207 S HA 0.236 4.706 4.470 -0.000 0.000 0.286 207 S C -0.621 173.980 174.600 0.003 0.000 1.143 207 S CA -0.627 57.493 58.200 -0.133 0.000 0.921 207 S CB 1.154 64.313 63.200 -0.068 0.000 1.108 207 S HN 0.437 nan 8.310 nan 0.000 0.456 208 L N 3.021 124.266 121.223 0.036 0.000 2.515 208 L HA 0.621 4.961 4.340 -0.000 0.000 0.223 208 L C 0.228 176.916 176.870 -0.304 0.000 1.079 208 L CA 0.960 55.682 54.840 -0.196 0.000 0.857 208 L CB 0.268 41.981 42.059 -0.576 0.000 1.050 208 L HN 0.751 nan 8.230 nan 0.000 0.476 209 D N -3.156 117.029 120.400 -0.358 0.000 2.755 209 D HA 0.023 4.663 4.640 -0.000 0.000 0.277 209 D C 0.180 176.266 176.300 -0.356 0.000 1.261 209 D CA -0.397 53.339 54.000 -0.441 0.000 0.759 209 D CB 0.175 40.450 40.800 -0.875 0.000 1.279 209 D HN 0.006 nan 8.370 nan 0.000 0.420 210 W N 1.289 122.567 121.300 -0.038 0.000 2.424 210 W HA -0.050 4.609 4.660 -0.000 0.000 0.264 210 W C 1.016 177.620 176.519 0.143 0.000 1.229 210 W CA 0.531 57.924 57.345 0.079 0.000 1.208 210 W CB -0.738 28.806 29.460 0.141 0.000 1.127 210 W HN 0.521 nan 8.180 nan 0.000 0.588 211 W N -1.711 119.273 121.300 -0.527 0.000 3.211 211 W HA 0.332 4.992 4.660 -0.000 0.000 0.292 211 W C -0.358 176.091 176.519 -0.117 0.000 1.268 211 W CA -0.830 56.257 57.345 -0.432 0.000 1.702 211 W CB -1.492 27.444 29.460 -0.874 0.000 1.092 211 W HN -0.146 nan 8.180 nan 0.000 0.643 212 F N 2.342 121.956 119.950 -0.560 0.000 2.550 212 F HA 0.454 4.981 4.527 -0.000 0.000 0.348 212 F C -0.691 175.046 175.800 -0.105 0.000 1.219 212 F CA -0.373 57.383 58.000 -0.408 0.000 1.203 212 F CB 0.139 38.616 39.000 -0.873 0.000 1.436 212 F HN -0.320 nan 8.300 nan 0.000 0.541 213 C N 2.400 121.778 119.300 0.129 0.000 2.435 213 C HA 0.748 5.207 4.460 -0.000 0.000 0.333 213 C C -0.860 174.203 174.990 0.121 0.000 1.202 213 C CA -0.599 58.476 59.018 0.096 0.000 1.830 213 C CB 0.581 28.271 27.740 -0.084 0.000 2.326 213 C HN 0.923 nan 8.230 nan 0.000 0.507 214 W N 2.594 123.847 121.300 -0.078 0.000 3.066 214 W HA 0.701 5.361 4.660 -0.000 0.000 0.330 214 W C -1.558 174.992 176.519 0.052 0.000 1.253 214 W CA -0.608 56.698 57.345 -0.064 0.000 1.187 214 W CB 0.527 30.000 29.460 0.022 0.000 1.434 214 W HN 0.668 nan 8.180 nan 0.000 0.572 215 D N -0.253 120.262 120.400 0.192 0.000 2.867 215 D HA 0.606 5.246 4.640 -0.000 0.000 0.308 215 D C -0.843 175.627 176.300 0.282 0.000 1.202 215 D CA -0.381 53.708 54.000 0.148 0.000 1.035 215 D CB 1.160 42.070 40.800 0.183 0.000 1.427 215 D HN 0.523 nan 8.370 nan 0.000 0.570 216 T N -2.481 112.192 114.554 0.199 0.000 3.305 216 T HA 0.471 4.821 4.350 -0.000 0.000 0.348 216 T C -2.240 172.546 174.700 0.143 0.000 1.394 216 T CA -0.919 61.303 62.100 0.202 0.000 1.549 216 T CB 0.993 69.974 68.868 0.189 0.000 0.962 216 T HN 0.279 nan 8.240 nan 0.000 0.609 217 P HA 0.423 nan 4.420 nan 0.000 0.267 217 P C 0.364 177.714 177.300 0.083 0.000 1.289 217 P CA -0.165 62.990 63.100 0.090 0.000 0.866 217 P CB 0.172 31.917 31.700 0.075 0.000 1.309 218 A N 0.897 123.787 122.820 0.117 0.000 2.327 218 A HA 0.511 4.831 4.320 -0.000 0.000 0.283 218 A C 0.738 178.389 177.584 0.112 0.000 1.127 218 A CA -0.243 51.868 52.037 0.123 0.000 0.810 218 A CB 0.229 19.363 19.000 0.225 0.000 1.066 218 A HN 0.254 nan 8.150 nan 0.000 0.492 219 S N 1.709 117.458 115.700 0.081 0.000 2.576 219 S HA 0.080 4.549 4.470 -0.000 0.000 0.272 219 S C 1.264 175.897 174.600 0.056 0.000 1.352 219 S CA 0.316 58.550 58.200 0.057 0.000 1.021 219 S CB 0.554 63.776 63.200 0.036 0.000 0.887 219 S HN 0.897 nan 8.310 nan 0.000 0.542 220 R N 1.109 121.626 120.500 0.030 0.000 2.092 220 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 220 R C 0.982 177.275 176.300 -0.011 0.000 1.119 220 R CA 2.130 58.235 56.100 0.008 0.000 0.970 220 R CB -0.943 29.357 30.300 -0.001 0.000 0.864 220 R HN 0.819 nan 8.270 nan 0.000 0.440 221 D N 0.810 121.205 120.400 -0.009 0.000 2.144 221 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 221 D C 1.404 177.688 176.300 -0.026 0.000 0.984 221 D CA 1.440 55.424 54.000 -0.026 0.000 0.834 221 D CB -0.169 40.620 40.800 -0.019 0.000 0.955 221 D HN 0.292 nan 8.370 nan 0.000 0.465 222 D N -0.089 120.322 120.400 0.017 0.000 2.117 222 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 222 D C 2.242 178.588 176.300 0.077 0.000 0.982 222 D CA 0.520 54.557 54.000 0.062 0.000 0.828 222 D CB -0.104 40.764 40.800 0.113 0.000 0.967 222 D HN 0.094 nan 8.370 nan 0.000 0.464 223 V N 1.261 121.204 119.914 0.047 0.000 2.270 223 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 223 V C 2.219 178.197 176.094 -0.194 0.000 1.043 223 V CA 1.632 63.878 62.300 -0.091 0.000 1.014 223 V CB -0.462 31.309 31.823 -0.086 0.000 0.645 223 V HN 0.157 nan 8.190 nan 0.000 0.447 224 E N -0.149 119.963 120.200 -0.147 0.000 2.153 224 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 224 E C 2.207 178.665 176.600 -0.237 0.000 0.988 224 E CA 1.200 57.496 56.400 -0.174 0.000 0.811 224 E CB -0.125 29.501 29.700 -0.124 0.000 0.746 224 E HN 0.677 nan 8.360 nan 0.000 0.466 225 E N 0.780 120.838 120.200 -0.236 0.000 2.058 225 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 225 E C 2.073 178.221 176.600 -0.754 0.000 0.997 225 E CA 1.124 57.286 56.400 -0.398 0.000 0.801 225 E CB -0.079 29.456 29.700 -0.275 0.000 0.746 225 E HN 0.250 nan 8.360 nan 0.000 0.450 226 A N 1.115 123.650 122.820 -0.474 0.000 1.933 226 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 226 A C 2.163 179.550 177.584 -0.328 0.000 1.175 226 A CA 1.387 53.209 52.037 -0.358 0.000 0.628 226 A CB -0.448 18.521 19.000 -0.051 0.000 0.814 226 A HN 0.170 nan 8.150 nan 0.000 0.444 227 R N -1.145 119.159 120.500 -0.328 0.000 2.075 227 R HA -0.100 4.239 4.340 -0.000 0.000 0.232 227 R C 2.492 178.663 176.300 -0.215 0.000 1.126 227 R CA 1.462 57.415 56.100 -0.245 0.000 0.963 227 R CB -0.264 29.901 30.300 -0.226 0.000 0.858 227 R HN 0.568 nan 8.270 nan 0.000 0.435 228 R N 0.009 120.334 120.500 -0.292 0.000 2.105 228 R HA -0.185 4.154 4.340 -0.000 0.000 0.239 228 R C 1.821 178.028 176.300 -0.154 0.000 1.135 228 R CA 1.701 57.659 56.100 -0.237 0.000 0.967 228 R CB -0.238 29.896 30.300 -0.276 0.000 0.861 228 R HN 0.352 nan 8.270 nan 0.000 0.442 229 Y N -0.003 120.242 120.300 -0.090 0.000 2.242 229 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 229 Y C 2.170 178.020 175.900 -0.082 0.000 1.137 229 Y CA 0.664 58.706 58.100 -0.097 0.000 1.181 229 Y CB -0.090 38.302 38.460 -0.112 0.000 0.989 229 Y HN 0.045 nan 8.280 nan 0.000 0.527 230 L N -0.419 120.848 121.223 0.073 0.000 2.072 230 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 230 L C 2.583 179.447 176.870 -0.011 0.000 1.079 230 L CA 1.039 55.890 54.840 0.018 0.000 0.752 230 L CB -0.529 41.522 42.059 -0.015 0.000 0.906 230 L HN 0.138 nan 8.230 nan 0.000 0.436 231 R N 0.074 120.553 120.500 -0.035 0.000 2.096 231 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 231 R C 2.463 178.752 176.300 -0.018 0.000 1.139 231 R CA 1.890 57.969 56.100 -0.036 0.000 0.952 231 R CB -0.346 29.922 30.300 -0.054 0.000 0.854 231 R HN 0.292 nan 8.270 nan 0.000 0.436 232 R N 0.430 120.927 120.500 -0.005 0.000 2.073 232 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 232 R C 2.152 178.453 176.300 0.002 0.000 1.134 232 R CA 1.609 57.711 56.100 0.004 0.000 0.952 232 R CB -0.311 30.001 30.300 0.021 0.000 0.850 232 R HN 0.224 nan 8.270 nan 0.000 0.433 233 A N 0.774 123.597 122.820 0.004 0.000 1.917 233 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 233 A C 2.374 179.956 177.584 -0.004 0.000 1.182 233 A CA 1.932 53.966 52.037 -0.006 0.000 0.633 233 A CB -0.837 18.161 19.000 -0.004 0.000 0.819 233 A HN 0.593 nan 8.150 nan 0.000 0.448 234 A N -0.801 122.016 122.820 -0.005 0.000 1.929 234 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 234 A C 0.972 178.554 177.584 -0.004 0.000 1.176 234 A CA 0.724 52.758 52.037 -0.006 0.000 0.628 234 A CB -0.256 18.736 19.000 -0.012 0.000 0.816 234 A HN 0.367 nan 8.150 nan 0.000 0.444 235 E N 0.948 121.145 120.200 -0.005 0.000 2.417 235 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 235 E C 0.005 176.607 176.600 0.003 0.000 1.000 235 E CA 0.029 56.428 56.400 -0.003 0.000 0.919 235 E CB 0.380 30.077 29.700 -0.004 0.000 0.955 235 E HN 0.374 nan 8.360 nan 0.000 0.455 236 K N 5.686 126.089 120.400 0.006 0.000 2.437 236 K HA 0.019 4.339 4.320 -0.000 0.000 0.277 236 K C -1.870 174.737 176.600 0.013 0.000 1.073 236 K CA -0.974 55.320 56.287 0.012 0.000 1.105 236 K CB 0.202 32.709 32.500 0.011 0.000 0.881 236 K HN 0.250 nan 8.250 nan 0.000 0.475 237 P HA 0.031 nan 4.420 nan 0.000 0.271 237 P C -1.212 176.098 177.300 0.018 0.000 1.216 237 P CA -0.368 62.744 63.100 0.019 0.000 0.776 237 P CB 1.125 32.842 31.700 0.028 0.000 0.881 238 A N 3.359 126.186 122.820 0.011 0.000 2.347 238 A HA 0.366 4.686 4.320 -0.000 0.000 0.287 238 A C -0.066 177.520 177.584 0.004 0.000 1.199 238 A CA -0.366 51.675 52.037 0.006 0.000 0.851 238 A CB -0.505 18.496 19.000 0.002 0.000 1.118 238 A HN 0.555 nan 8.150 nan 0.000 0.525 239 K N 1.359 121.758 120.400 -0.002 0.000 6.320 239 K HA -0.092 4.228 4.320 -0.000 0.000 0.744 239 K C -0.690 175.911 176.600 0.001 0.000 1.766 239 K CA 0.279 56.558 56.287 -0.014 0.000 1.669 239 K CB -1.423 31.067 32.500 -0.016 0.000 2.014 239 K HN 0.682 nan 8.250 nan 0.000 0.322 240 L N 3.966 125.190 121.223 0.002 0.000 2.456 240 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 240 L C 1.785 178.653 176.870 -0.004 0.000 1.189 240 L CA -0.142 54.725 54.840 0.045 0.000 0.846 240 L CB 0.295 42.430 42.059 0.127 0.000 1.111 240 L HN 0.555 nan 8.230 nan 0.000 0.475 241 L N 2.744 124.009 121.223 0.070 0.000 2.492 241 L HA -0.159 4.181 4.340 -0.000 0.000 0.223 241 L C 1.909 178.820 176.870 0.068 0.000 1.132 241 L CA 0.532 55.401 54.840 0.049 0.000 0.850 241 L CB -0.313 41.790 42.059 0.074 0.000 0.966 241 L HN 0.719 nan 8.230 nan 0.000 0.454 242 Y N -0.890 119.435 120.300 0.042 0.000 2.475 242 Y HA 0.014 4.563 4.550 -0.000 0.000 0.289 242 Y C 2.091 178.012 175.900 0.035 0.000 1.121 242 Y CA 0.518 58.647 58.100 0.048 0.000 1.257 242 Y CB -0.247 38.250 38.460 0.061 0.000 1.026 242 Y HN 0.068 nan 8.280 nan 0.000 0.555 243 E N 0.907 120.534 120.200 -0.955 0.000 2.072 243 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 243 E C 2.151 178.566 176.600 -0.307 0.000 0.982 243 E CA 1.301 57.252 56.400 -0.748 0.000 0.803 243 E CB -0.040 29.314 29.700 -0.578 0.000 0.755 243 E HN 0.816 nan 8.360 nan 0.000 0.453 244 E N 0.958 121.033 120.200 -0.208 0.000 2.216 244 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 244 E C 0.972 177.527 176.600 -0.075 0.000 0.988 244 E CA 0.441 56.775 56.400 -0.110 0.000 0.834 244 E CB -0.104 29.550 29.700 -0.077 0.000 0.772 244 E HN 0.099 nan 8.360 nan 0.000 0.479 245 A N 0.000 122.785 122.820 -0.058 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 245 A CB 0.000 19.026 19.000 0.043 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486