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 2yzb_1_G DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 1.901 122.299 120.400 -0.003 0.000 2.258 12 K HA 0.784 5.104 4.320 0.001 0.000 0.284 12 K C -0.245 176.352 176.600 -0.004 0.000 1.051 12 K CA -0.371 55.914 56.287 -0.004 0.000 0.923 12 K CB 0.942 33.440 32.500 -0.004 0.000 1.046 12 K HN 0.658 nan 8.250 nan 0.000 0.474 13 V N 2.052 121.963 119.914 -0.005 0.000 2.667 13 V HA 0.657 4.777 4.120 0.001 0.000 0.308 13 V C -0.376 175.713 176.094 -0.008 0.000 1.048 13 V CA -0.829 61.468 62.300 -0.006 0.000 0.928 13 V CB 1.909 33.729 31.823 -0.004 0.000 1.004 13 V HN 0.642 nan 8.190 nan 0.000 0.444 14 V N 4.309 124.216 119.914 -0.011 0.000 2.789 14 V HA 0.427 4.547 4.120 0.001 0.000 0.311 14 V C -0.347 175.731 176.094 -0.027 0.000 1.073 14 V CA -0.688 61.602 62.300 -0.017 0.000 0.921 14 V CB 2.178 33.992 31.823 -0.015 0.000 1.009 14 V HN 0.703 nan 8.190 nan 0.000 0.426 15 L N 3.526 124.725 121.223 -0.040 0.000 2.360 15 L HA 0.580 4.921 4.340 0.001 0.000 0.276 15 L C 0.852 177.679 176.870 -0.072 0.000 1.121 15 L CA 0.483 55.277 54.840 -0.077 0.000 0.845 15 L CB 0.819 42.810 42.059 -0.113 0.000 1.143 15 L HN 0.898 nan 8.230 nan 0.000 0.452 16 G N 3.847 112.604 108.800 -0.072 0.000 2.945 16 G HA2 0.194 4.155 3.960 0.001 0.000 0.156 16 G HA3 0.194 4.155 3.960 0.001 0.000 0.156 16 G C -0.511 174.355 174.900 -0.056 0.000 1.375 16 G CA -0.431 44.639 45.100 -0.050 0.000 1.039 16 G HN 0.524 nan 8.290 nan 0.000 0.586 17 Q N 0.709 120.490 119.800 -0.032 0.000 2.386 17 Q HA 0.201 4.541 4.340 0.001 0.000 0.282 17 Q C -0.261 175.726 176.000 -0.022 0.000 1.050 17 Q CA 0.573 56.365 55.803 -0.018 0.000 0.918 17 Q CB 0.954 29.688 28.738 -0.007 0.000 1.266 17 Q HN 0.743 nan 8.270 nan 0.000 0.423 18 N N -0.614 118.094 118.700 0.013 0.000 2.859 18 N HA 0.451 5.192 4.740 0.001 0.000 0.250 18 N C -1.734 173.855 175.510 0.132 0.000 1.341 18 N CA -0.804 52.275 53.050 0.047 0.000 0.881 18 N CB 1.388 39.854 38.487 -0.034 0.000 1.516 18 N HN 0.516 nan 8.380 nan 0.000 0.503 19 Q N -0.864 119.019 119.800 0.137 0.000 2.578 19 Q HA 0.546 4.886 4.340 0.001 0.000 0.284 19 Q C -1.896 174.176 176.000 0.118 0.000 0.960 19 Q CA -1.095 54.780 55.803 0.120 0.000 0.809 19 Q CB 1.970 30.694 28.738 -0.023 0.000 1.462 19 Q HN 0.839 nan 8.270 nan 0.000 0.392 20 Y N -1.578 118.607 120.300 -0.192 0.000 2.641 20 Y HA 0.865 5.416 4.550 0.001 0.000 0.333 20 Y C -0.789 174.944 175.900 -0.279 0.000 1.174 20 Y CA 0.017 57.978 58.100 -0.231 0.000 1.057 20 Y CB 1.262 39.553 38.460 -0.282 0.000 1.322 20 Y HN 1.125 nan 8.280 nan 0.000 0.457 21 G N 1.618 110.119 108.800 -0.498 0.000 2.356 21 G HA2 0.404 4.365 3.960 0.001 0.000 0.281 21 G HA3 0.404 4.365 3.960 0.001 0.000 0.281 21 G C -2.181 172.560 174.900 -0.265 0.000 1.246 21 G CA -1.101 43.660 45.100 -0.566 0.000 0.889 21 G HN 0.637 nan 8.290 nan 0.000 0.486 22 K N 0.282 120.541 120.400 -0.235 0.000 2.235 22 K HA 0.790 5.111 4.320 0.001 0.000 0.266 22 K C -0.038 176.492 176.600 -0.116 0.000 0.980 22 K CA 0.164 56.374 56.287 -0.128 0.000 0.849 22 K CB 1.274 33.721 32.500 -0.088 0.000 1.098 22 K HN 1.003 nan 8.250 nan 0.000 0.445 23 A N 3.516 126.289 122.820 -0.079 0.000 2.325 23 A HA 0.445 4.766 4.320 0.001 0.000 0.333 23 A C -0.817 176.750 177.584 -0.029 0.000 1.155 23 A CA -0.408 51.590 52.037 -0.064 0.000 0.814 23 A CB 0.200 19.165 19.000 -0.058 0.000 1.206 23 A HN 0.937 nan 8.150 nan 0.000 0.482 24 E N -0.148 120.040 120.200 -0.020 0.000 2.230 24 E HA -0.130 4.220 4.350 0.001 0.000 0.206 24 E C -0.804 175.813 176.600 0.028 0.000 1.309 24 E CA 0.413 56.820 56.400 0.012 0.000 0.697 24 E CB -1.595 28.122 29.700 0.028 0.000 1.146 24 E HN 0.389 nan 8.360 nan 0.000 0.363 25 V N 2.093 122.008 119.914 0.002 0.000 2.389 25 V HA 0.102 4.223 4.120 0.001 0.000 0.264 25 V C 0.897 177.007 176.094 0.027 0.000 1.049 25 V CA -0.092 62.210 62.300 0.003 0.000 0.932 25 V CB 0.885 32.639 31.823 -0.115 0.000 1.011 25 V HN 0.196 nan 8.190 nan 0.000 0.475 26 R N 4.486 125.060 120.500 0.122 0.000 2.216 26 R HA 0.446 4.786 4.340 0.001 0.000 0.332 26 R C -0.679 175.748 176.300 0.211 0.000 1.056 26 R CA -0.479 55.716 56.100 0.159 0.000 0.901 26 R CB 1.115 31.517 30.300 0.171 0.000 1.039 26 R HN 0.564 nan 8.270 nan 0.000 0.456 27 L N 3.092 124.400 121.223 0.140 0.000 2.362 27 L HA 0.495 4.835 4.340 0.001 0.000 0.275 27 L C -1.165 175.776 176.870 0.118 0.000 0.998 27 L CA -0.646 54.293 54.840 0.166 0.000 0.820 27 L CB 2.248 44.304 42.059 -0.004 0.000 1.270 27 L HN 0.244 nan 8.230 nan 0.000 0.415 28 V N 4.271 124.254 119.914 0.115 0.000 2.443 28 V HA 0.539 4.660 4.120 0.001 0.000 0.293 28 V C -0.593 175.502 176.094 0.000 0.000 1.021 28 V CA -0.659 61.659 62.300 0.030 0.000 0.848 28 V CB 1.508 33.326 31.823 -0.009 0.000 0.998 28 V HN 0.754 nan 8.190 nan 0.000 0.424 29 K N 4.477 124.851 120.400 -0.045 0.000 2.307 29 K HA 0.663 4.984 4.320 0.001 0.000 0.263 29 K C -1.218 175.282 176.600 -0.167 0.000 0.973 29 K CA -0.337 55.905 56.287 -0.075 0.000 0.846 29 K CB 1.692 34.148 32.500 -0.073 0.000 1.100 29 K HN 0.399 nan 8.250 nan 0.000 0.438 30 V N 4.216 124.037 119.914 -0.155 0.000 2.394 30 V HA 0.379 4.500 4.120 0.001 0.000 0.282 30 V C -0.365 175.606 176.094 -0.204 0.000 1.031 30 V CA -0.709 61.475 62.300 -0.193 0.000 0.881 30 V CB 1.695 33.414 31.823 -0.172 0.000 0.982 30 V HN 0.861 nan 8.190 nan 0.000 0.451 31 T N 5.916 120.346 114.554 -0.206 0.000 2.743 31 T HA 0.440 4.790 4.350 0.001 0.000 0.292 31 T C 0.360 174.925 174.700 -0.227 0.000 0.972 31 T CA -0.522 61.468 62.100 -0.185 0.000 0.967 31 T CB 0.301 69.080 68.868 -0.148 0.000 0.926 31 T HN 0.821 nan 8.240 nan 0.000 0.459 32 R N 2.182 122.521 120.500 -0.269 0.000 2.711 32 R HA 0.348 4.688 4.340 0.001 0.000 0.350 32 R C 0.301 176.526 176.300 -0.125 0.000 1.146 32 R CA -0.526 55.361 56.100 -0.355 0.000 1.190 32 R CB -0.695 29.115 30.300 -0.816 0.000 1.312 32 R HN 0.402 nan 8.270 nan 0.000 0.635 33 N N 0.662 119.324 118.700 -0.063 0.000 2.084 33 N HA -0.146 4.595 4.740 0.001 0.000 0.190 33 N C 0.643 176.161 175.510 0.012 0.000 1.030 33 N CA 1.793 54.827 53.050 -0.026 0.000 0.849 33 N CB 0.125 38.599 38.487 -0.020 0.000 1.012 33 N HN 0.553 nan 8.380 nan 0.000 0.423 34 T N -2.726 111.855 114.554 0.045 0.000 2.864 34 T HA 0.619 4.970 4.350 0.001 0.000 0.276 34 T C 1.088 175.881 174.700 0.155 0.000 1.006 34 T CA -0.486 61.659 62.100 0.075 0.000 0.970 34 T CB 1.264 70.170 68.868 0.062 0.000 1.420 34 T HN 0.004 nan 8.240 nan 0.000 0.601 35 A N -0.282 122.616 122.820 0.130 0.000 2.119 35 A HA 0.233 4.553 4.320 0.001 0.000 0.216 35 A C 1.608 179.291 177.584 0.164 0.000 1.152 35 A CA 0.383 52.502 52.037 0.137 0.000 0.708 35 A CB -0.594 18.438 19.000 0.052 0.000 0.805 35 A HN 0.605 nan 8.150 nan 0.000 0.460 36 R N 1.662 122.263 120.500 0.169 0.000 2.612 36 R HA 0.173 4.513 4.340 0.001 0.000 0.273 36 R C -0.606 175.874 176.300 0.299 0.000 1.376 36 R CA -0.078 56.122 56.100 0.166 0.000 1.171 36 R CB -1.323 29.039 30.300 0.104 0.000 1.151 36 R HN 0.632 nan 8.270 nan 0.000 0.560 37 H N 1.770 120.951 119.070 0.184 0.000 2.707 37 H HA 0.150 4.706 4.556 0.001 0.000 0.359 37 H C -0.112 175.373 175.328 0.261 0.000 1.113 37 H CA -0.291 55.886 56.048 0.214 0.000 1.422 37 H CB 1.069 31.008 29.762 0.295 0.000 1.443 37 H HN 0.420 nan 8.280 nan 0.000 0.591 38 E N 2.155 122.460 120.200 0.176 0.000 2.288 38 E HA 0.351 4.701 4.350 0.001 0.000 0.268 38 E C -0.566 175.911 176.600 -0.205 0.000 0.885 38 E CA -0.780 55.627 56.400 0.013 0.000 0.767 38 E CB 2.764 32.448 29.700 -0.028 0.000 1.220 38 E HN 0.338 nan 8.360 nan 0.000 0.427 39 I N 1.640 121.987 120.570 -0.372 0.000 2.545 39 I HA 0.307 4.478 4.170 0.001 0.000 0.292 39 I C -0.271 175.673 176.117 -0.287 0.000 1.040 39 I CA -0.598 60.417 61.300 -0.475 0.000 1.068 39 I CB 1.742 39.181 38.000 -0.936 0.000 1.251 39 I HN 0.357 nan 8.210 nan 0.000 0.424 40 Q N 3.541 123.197 119.800 -0.239 0.000 2.321 40 Q HA 0.406 4.747 4.340 0.001 0.000 0.270 40 Q C -1.404 174.561 176.000 -0.059 0.000 1.032 40 Q CA -0.691 55.025 55.803 -0.145 0.000 0.784 40 Q CB 2.963 31.549 28.738 -0.254 0.000 1.264 40 Q HN 0.391 nan 8.270 nan 0.000 0.448 41 D N 3.532 123.947 120.400 0.026 0.000 2.549 41 D HA 0.497 5.137 4.640 0.001 0.000 0.251 41 D C -1.407 174.893 176.300 -0.001 0.000 1.153 41 D CA -0.228 53.854 54.000 0.136 0.000 0.861 41 D CB 0.891 41.971 40.800 0.467 0.000 1.207 41 D HN 0.443 nan 8.370 nan 0.000 0.543 42 L N 2.699 123.903 121.223 -0.032 0.000 2.333 42 L HA 0.547 4.887 4.340 0.001 0.000 0.263 42 L C 0.053 176.865 176.870 -0.096 0.000 1.014 42 L CA -1.003 53.717 54.840 -0.200 0.000 0.820 42 L CB 2.410 44.350 42.059 -0.197 0.000 1.352 42 L HN 0.275 nan 8.230 nan 0.000 0.421 43 N N 0.694 119.281 118.700 -0.188 0.000 2.573 43 N HA 0.475 5.216 4.740 0.001 0.000 0.262 43 N C -1.693 173.772 175.510 -0.074 0.000 1.029 43 N CA -0.317 52.715 53.050 -0.030 0.000 0.882 43 N CB 1.681 40.206 38.487 0.064 0.000 1.204 43 N HN 0.245 nan 8.380 nan 0.000 0.519 44 V N 2.327 122.213 119.914 -0.047 0.000 2.483 44 V HA 0.454 4.574 4.120 0.001 0.000 0.295 44 V C 0.177 176.249 176.094 -0.037 0.000 1.035 44 V CA -0.302 61.976 62.300 -0.036 0.000 0.896 44 V CB 1.645 33.468 31.823 -0.001 0.000 0.986 44 V HN 0.541 nan 8.190 nan 0.000 0.447 45 T N 3.174 117.704 114.554 -0.041 0.000 2.812 45 T HA 0.458 4.808 4.350 0.001 0.000 0.282 45 T C -0.393 174.242 174.700 -0.109 0.000 0.990 45 T CA -0.372 61.679 62.100 -0.081 0.000 0.960 45 T CB 1.492 70.302 68.868 -0.096 0.000 0.948 45 T HN 0.694 nan 8.240 nan 0.000 0.438 46 S N 3.466 119.060 115.700 -0.177 0.000 2.519 46 S HA 0.568 5.038 4.470 0.001 0.000 0.309 46 S C -1.190 173.067 174.600 -0.572 0.000 1.100 46 S CA -0.628 57.382 58.200 -0.317 0.000 1.059 46 S CB 0.759 63.918 63.200 -0.068 0.000 1.008 46 S HN 0.671 nan 8.310 nan 0.000 0.478 47 Q N 3.562 122.827 119.800 -0.892 0.000 2.331 47 Q HA 0.523 4.863 4.340 0.001 0.000 0.272 47 Q C -1.278 174.199 176.000 -0.873 0.000 1.062 47 Q CA -0.680 54.659 55.803 -0.773 0.000 0.806 47 Q CB 2.239 30.662 28.738 -0.526 0.000 1.312 47 Q HN 0.638 nan 8.270 nan 0.000 0.431 48 L N 1.744 122.558 121.223 -0.680 0.000 2.334 48 L HA 0.679 5.020 4.340 0.001 0.000 0.272 48 L C -0.210 176.724 176.870 0.107 0.000 1.020 48 L CA -0.846 53.812 54.840 -0.304 0.000 0.812 48 L CB 1.406 43.357 42.059 -0.180 0.000 1.264 48 L HN 0.426 nan 8.230 nan 0.000 0.439 49 R N 0.420 121.053 120.500 0.221 0.000 2.744 49 R HA 0.842 5.183 4.340 0.001 0.000 0.279 49 R C -0.318 176.063 176.300 0.134 0.000 0.977 49 R CA -0.532 55.737 56.100 0.281 0.000 0.906 49 R CB 2.326 32.675 30.300 0.081 0.000 1.197 49 R HN 0.879 nan 8.270 nan 0.000 0.463 50 G N 0.768 109.499 108.800 -0.116 0.000 2.455 50 G HA2 -0.058 3.902 3.960 0.001 0.000 0.223 50 G HA3 -0.058 3.902 3.960 0.001 0.000 0.223 50 G C -1.774 172.798 174.900 -0.547 0.000 1.226 50 G CA -0.742 44.141 45.100 -0.361 0.000 0.948 50 G HN 0.524 nan 8.290 nan 0.000 0.478 51 D N 0.293 120.379 120.400 -0.522 0.000 2.441 51 D HA 0.562 5.202 4.640 0.001 0.000 0.221 51 D C -0.089 176.022 176.300 -0.314 0.000 1.156 51 D CA -0.372 53.458 54.000 -0.284 0.000 0.896 51 D CB -0.355 40.414 40.800 -0.052 0.000 1.028 51 D HN 0.232 nan 8.370 nan 0.000 0.509 52 F N 1.959 122.009 119.950 0.166 0.000 2.764 52 F HA 0.192 4.720 4.527 0.001 0.000 0.310 52 F C 1.779 177.685 175.800 0.177 0.000 1.124 52 F CA -0.634 57.463 58.000 0.162 0.000 1.252 52 F CB 0.573 39.690 39.000 0.194 0.000 1.010 52 F HN 0.271 nan 8.300 nan 0.000 0.518 53 E N 2.005 122.319 120.200 0.190 0.000 2.049 53 E HA -0.239 4.111 4.350 0.001 0.000 0.198 53 E C 2.311 178.973 176.600 0.103 0.000 1.007 53 E CA 2.011 58.477 56.400 0.111 0.000 0.809 53 E CB -0.149 29.576 29.700 0.043 0.000 0.749 53 E HN 0.317 nan 8.360 nan 0.000 0.450 54 A N 0.636 123.477 122.820 0.036 0.000 1.933 54 A HA -0.063 4.257 4.320 0.001 0.000 0.218 54 A C 2.433 179.994 177.584 -0.039 0.000 1.175 54 A CA 2.176 54.192 52.037 -0.034 0.000 0.628 54 A CB -1.034 17.887 19.000 -0.132 0.000 0.814 54 A HN 0.417 nan 8.150 nan 0.000 0.444 55 A N -0.708 122.100 122.820 -0.021 0.000 1.902 55 A HA -0.157 4.163 4.320 0.001 0.000 0.217 55 A C 1.970 179.458 177.584 -0.160 0.000 1.181 55 A CA 1.996 53.956 52.037 -0.127 0.000 0.623 55 A CB -0.794 18.090 19.000 -0.193 0.000 0.818 55 A HN 0.672 nan 8.150 nan 0.000 0.443 56 H N -0.477 118.558 119.070 -0.058 0.000 2.343 56 H HA -0.036 4.520 4.556 0.001 0.000 0.303 56 H C 2.614 177.915 175.328 -0.045 0.000 1.068 56 H CA 2.140 58.157 56.048 -0.052 0.000 1.359 56 H CB -0.328 29.420 29.762 -0.024 0.000 1.402 56 H HN 0.640 nan 8.280 nan 0.000 0.515 57 T N -2.683 111.926 114.554 0.093 0.000 2.985 57 T HA 0.185 4.535 4.350 0.001 0.000 0.266 57 T C 1.744 176.441 174.700 -0.005 0.000 1.076 57 T CA 0.797 62.917 62.100 0.033 0.000 1.135 57 T CB 0.084 68.966 68.868 0.023 0.000 0.890 57 T HN 0.320 nan 8.240 nan 0.000 0.480 58 A N -0.153 122.652 122.820 -0.026 0.000 2.600 58 A HA 0.704 5.025 4.320 0.001 0.000 0.252 58 A C 1.656 179.201 177.584 -0.066 0.000 1.200 58 A CA 0.389 52.399 52.037 -0.045 0.000 0.981 58 A CB -0.185 18.786 19.000 -0.049 0.000 1.207 58 A HN 1.277 nan 8.150 nan 0.000 0.577 59 G N 0.557 109.305 108.800 -0.085 0.000 2.160 59 G HA2 -0.253 3.708 3.960 0.001 0.000 0.251 59 G HA3 -0.253 3.708 3.960 0.001 0.000 0.251 59 G C -0.175 174.653 174.900 -0.120 0.000 1.008 59 G CA 0.412 45.446 45.100 -0.111 0.000 0.724 59 G HN 0.648 nan 8.290 nan 0.000 0.514 60 D N 0.233 120.556 120.400 -0.128 0.000 2.365 60 D HA 0.272 4.912 4.640 0.001 0.000 0.237 60 D C 1.108 177.295 176.300 -0.189 0.000 1.190 60 D CA -0.674 53.235 54.000 -0.152 0.000 0.867 60 D CB 0.065 40.765 40.800 -0.166 0.000 1.050 60 D HN 0.111 nan 8.370 nan 0.000 0.491 61 N N 3.010 121.607 118.700 -0.172 0.000 2.370 61 N HA 0.034 4.774 4.740 0.001 0.000 0.198 61 N C 1.336 176.735 175.510 -0.184 0.000 1.156 61 N CA 0.090 53.033 53.050 -0.178 0.000 0.839 61 N CB 0.568 38.970 38.487 -0.143 0.000 0.989 61 N HN 0.506 nan 8.380 nan 0.000 0.468 62 A N 0.449 123.119 122.820 -0.250 0.000 1.986 62 A HA -0.196 4.124 4.320 0.001 0.000 0.220 62 A C 1.381 178.742 177.584 -0.372 0.000 1.171 62 A CA 1.449 53.316 52.037 -0.284 0.000 0.640 62 A CB -0.411 18.373 19.000 -0.361 0.000 0.811 62 A HN 0.287 nan 8.150 nan 0.000 0.451 63 H N -1.590 117.147 119.070 -0.555 0.000 2.551 63 H HA 0.257 4.813 4.556 0.001 0.000 0.271 63 H C -0.012 175.220 175.328 -0.161 0.000 0.984 63 H CA -0.225 55.253 56.048 -0.949 0.000 1.164 63 H CB -0.166 29.078 29.762 -0.863 0.000 1.437 63 H HN 0.176 nan 8.280 nan 0.000 0.550 64 V N 2.585 122.485 119.914 -0.023 0.000 2.313 64 V HA 0.036 4.156 4.120 0.001 0.000 0.252 64 V C 0.504 176.641 176.094 0.071 0.000 1.112 64 V CA -0.430 61.830 62.300 -0.068 0.000 0.984 64 V CB 0.434 32.085 31.823 -0.287 0.000 1.157 64 V HN -0.055 nan 8.190 nan 0.000 0.493 65 V N 5.469 125.503 119.914 0.200 0.000 2.450 65 V HA 0.234 4.355 4.120 0.001 0.000 0.281 65 V C 1.207 177.375 176.094 0.123 0.000 1.019 65 V CA -0.000 62.354 62.300 0.091 0.000 1.062 65 V CB 0.634 32.374 31.823 -0.139 0.000 0.979 65 V HN 0.967 nan 8.190 nan 0.000 0.477 66 A N 4.686 127.560 122.820 0.091 0.000 2.587 66 A HA 0.144 4.464 4.320 0.001 0.000 0.233 66 A C 1.715 179.332 177.584 0.055 0.000 1.049 66 A CA 0.622 52.703 52.037 0.074 0.000 0.754 66 A CB 0.038 19.072 19.000 0.056 0.000 0.977 66 A HN 1.146 nan 8.150 nan 0.000 0.509 67 T N -0.501 114.080 114.554 0.046 0.000 2.867 67 T HA -0.181 4.169 4.350 0.001 0.000 0.268 67 T C 1.241 175.938 174.700 -0.004 0.000 1.057 67 T CA 1.857 63.943 62.100 -0.024 0.000 1.136 67 T CB -0.402 68.456 68.868 -0.017 0.000 0.874 67 T HN 0.737 nan 8.240 nan 0.000 0.466 68 D N 1.022 121.437 120.400 0.025 0.000 2.178 68 D HA -0.081 4.559 4.640 0.001 0.000 0.201 68 D C 2.110 178.448 176.300 0.064 0.000 0.980 68 D CA 1.359 55.385 54.000 0.043 0.000 0.842 68 D CB -0.372 40.453 40.800 0.043 0.000 0.948 68 D HN 0.388 nan 8.370 nan 0.000 0.472 69 T N -0.360 114.237 114.554 0.072 0.000 2.857 69 T HA -0.111 4.239 4.350 0.001 0.000 0.266 69 T C 1.830 176.611 174.700 0.135 0.000 1.048 69 T CA 0.913 63.080 62.100 0.112 0.000 1.139 69 T CB -0.146 68.810 68.868 0.147 0.000 0.874 69 T HN 0.275 nan 8.240 nan 0.000 0.455 70 Q N 0.672 120.522 119.800 0.084 0.000 2.119 70 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 70 Q C 2.389 178.424 176.000 0.057 0.000 0.972 70 Q CA 1.077 56.931 55.803 0.085 0.000 0.847 70 Q CB -0.139 28.482 28.738 -0.195 0.000 0.903 70 Q HN 0.426 nan 8.270 nan 0.000 0.433 71 K N 0.850 121.266 120.400 0.028 0.000 2.026 71 K HA -0.187 4.133 4.320 0.001 0.000 0.208 71 K C 1.610 178.262 176.600 0.087 0.000 1.048 71 K CA 1.458 57.765 56.287 0.033 0.000 0.929 71 K CB 0.025 32.579 32.500 0.091 0.000 0.713 71 K HN 0.129 nan 8.250 nan 0.000 0.439 72 N N 0.391 119.167 118.700 0.126 0.000 2.149 72 N HA -0.123 4.618 4.740 0.001 0.000 0.188 72 N C 1.691 177.230 175.510 0.048 0.000 1.019 72 N CA 1.830 54.969 53.050 0.148 0.000 0.857 72 N CB -0.748 37.801 38.487 0.103 0.000 0.997 72 N HN 0.282 nan 8.380 nan 0.000 0.426 73 T N 0.977 115.490 114.554 -0.069 0.000 2.746 73 T HA -0.051 4.300 4.350 0.001 0.000 0.267 73 T C 2.188 176.620 174.700 -0.446 0.000 1.039 73 T CA 0.793 62.658 62.100 -0.390 0.000 1.142 73 T CB -0.344 68.246 68.868 -0.463 0.000 0.866 73 T HN -0.017 nan 8.240 nan 0.000 0.444 74 V N 0.356 120.130 119.914 -0.233 0.000 2.287 74 V HA -0.201 3.920 4.120 0.001 0.000 0.248 74 V C 2.165 178.260 176.094 0.001 0.000 1.053 74 V CA 1.670 63.874 62.300 -0.160 0.000 1.027 74 V CB -0.763 30.918 31.823 -0.237 0.000 0.646 74 V HN 0.469 nan 8.190 nan 0.000 0.447 75 Y N 0.496 120.854 120.300 0.097 0.000 2.200 75 Y HA -0.050 4.500 4.550 0.001 0.000 0.290 75 Y C 2.528 178.505 175.900 0.128 0.000 1.137 75 Y CA 1.031 59.197 58.100 0.109 0.000 1.163 75 Y CB -1.158 37.339 38.460 0.061 0.000 0.988 75 Y HN 0.168 nan 8.280 nan 0.000 0.518 76 A N -0.127 122.835 122.820 0.236 0.000 1.883 76 A HA -0.208 4.113 4.320 0.001 0.000 0.217 76 A C 2.194 179.978 177.584 0.333 0.000 1.186 76 A CA 1.602 53.763 52.037 0.208 0.000 0.624 76 A CB -1.403 17.666 19.000 0.115 0.000 0.822 76 A HN 0.525 nan 8.150 nan 0.000 0.444 77 F N -0.248 119.729 119.950 0.046 0.000 2.234 77 F HA -0.129 4.398 4.527 0.001 0.000 0.299 77 F C 2.756 178.723 175.800 0.279 0.000 1.087 77 F CA 0.257 58.293 58.000 0.059 0.000 1.340 77 F CB -0.009 38.909 39.000 -0.136 0.000 1.031 77 F HN 0.333 nan 8.300 nan 0.000 0.500 78 A N 0.256 123.387 122.820 0.518 0.000 2.067 78 A HA -0.221 4.099 4.320 0.001 0.000 0.219 78 A C 1.957 179.709 177.584 0.281 0.000 1.158 78 A CA 1.347 53.601 52.037 0.363 0.000 0.661 78 A CB -0.596 18.521 19.000 0.195 0.000 0.801 78 A HN 0.258 nan 8.150 nan 0.000 0.452 79 R N 0.973 121.607 120.500 0.223 0.000 2.105 79 R HA -0.133 4.208 4.340 0.001 0.000 0.239 79 R C 0.953 177.312 176.300 0.097 0.000 1.135 79 R CA 2.060 58.239 56.100 0.132 0.000 0.967 79 R CB -0.559 29.807 30.300 0.110 0.000 0.861 79 R HN 0.497 nan 8.270 nan 0.000 0.442 80 D N -0.300 120.169 120.400 0.115 0.000 2.312 80 D HA 0.101 4.742 4.640 0.001 0.000 0.211 80 D C 0.690 177.036 176.300 0.076 0.000 0.964 80 D CA 1.315 55.353 54.000 0.062 0.000 0.877 80 D CB -0.074 40.732 40.800 0.010 0.000 0.924 80 D HN 0.451 nan 8.370 nan 0.000 0.515 81 G N 1.042 109.935 108.800 0.155 0.000 2.712 81 G HA2 -0.004 3.957 3.960 0.001 0.000 0.686 81 G HA3 -0.004 3.957 3.960 0.001 0.000 0.686 81 G C -0.716 174.329 174.900 0.242 0.000 1.321 81 G CA -0.500 44.642 45.100 0.069 0.000 0.813 81 G HN 0.216 nan 8.290 nan 0.000 0.599 82 F N -2.281 117.647 119.950 -0.036 0.000 2.635 82 F HA 0.827 5.354 4.527 0.001 0.000 0.314 82 F C 0.705 176.492 175.800 -0.022 0.000 1.119 82 F CA -0.480 57.519 58.000 -0.003 0.000 1.000 82 F CB 0.801 39.831 39.000 0.049 0.000 1.278 82 F HN 1.223 nan 8.300 nan 0.000 0.446 83 A N 1.169 124.047 122.820 0.097 0.000 1.897 83 A HA 0.317 4.637 4.320 0.001 0.000 0.215 83 A C 0.993 178.625 177.584 0.081 0.000 1.181 83 A CA 1.821 53.879 52.037 0.035 0.000 0.620 83 A CB -0.701 18.339 19.000 0.067 0.000 0.821 83 A HN 1.123 nan 8.150 nan 0.000 0.443 84 T N -6.276 108.392 114.554 0.190 0.000 2.883 84 T HA 0.455 4.805 4.350 0.001 0.000 0.296 84 T C 0.650 175.473 174.700 0.205 0.000 1.117 84 T CA 0.254 62.456 62.100 0.170 0.000 1.006 84 T CB 1.231 70.193 68.868 0.157 0.000 1.191 84 T HN -0.043 nan 8.240 nan 0.000 0.508 85 T N 0.979 115.581 114.554 0.080 0.000 2.746 85 T HA -0.074 4.276 4.350 0.001 0.000 0.267 85 T C 1.634 176.272 174.700 -0.103 0.000 1.039 85 T CA 1.985 64.081 62.100 -0.006 0.000 1.142 85 T CB -0.424 68.382 68.868 -0.102 0.000 0.866 85 T HN 0.777 nan 8.240 nan 0.000 0.444 86 E N 0.930 120.954 120.200 -0.293 0.000 2.077 86 E HA -0.130 4.220 4.350 0.001 0.000 0.193 86 E C 2.168 178.555 176.600 -0.354 0.000 0.989 86 E CA 1.036 57.112 56.400 -0.540 0.000 0.800 86 E CB -0.146 28.656 29.700 -1.497 0.000 0.746 86 E HN 0.604 nan 8.360 nan 0.000 0.452 87 E N -0.306 119.779 120.200 -0.191 0.000 2.077 87 E HA -0.219 4.131 4.350 0.001 0.000 0.193 87 E C 1.786 178.372 176.600 -0.024 0.000 0.989 87 E CA 0.859 57.239 56.400 -0.035 0.000 0.800 87 E CB -0.164 29.594 29.700 0.095 0.000 0.746 87 E HN 0.257 nan 8.360 nan 0.000 0.452 88 F N 1.449 121.287 119.950 -0.187 0.000 2.095 88 F HA -0.180 4.348 4.527 0.001 0.000 0.298 88 F C 1.940 177.584 175.800 -0.260 0.000 1.104 88 F CA 1.435 59.240 58.000 -0.324 0.000 1.232 88 F CB -0.299 38.269 39.000 -0.721 0.000 0.987 88 F HN 0.020 nan 8.300 nan 0.000 0.475 89 L N -0.514 120.580 121.223 -0.216 0.000 2.046 89 L HA -0.249 4.091 4.340 0.001 0.000 0.208 89 L C 2.549 179.220 176.870 -0.332 0.000 1.077 89 L CA 1.169 55.846 54.840 -0.272 0.000 0.747 89 L CB -0.888 41.097 42.059 -0.123 0.000 0.896 89 L HN 0.208 nan 8.230 nan 0.000 0.432 90 L N -0.407 120.667 121.223 -0.248 0.000 2.079 90 L HA -0.255 4.085 4.340 0.001 0.000 0.210 90 L C 2.882 179.589 176.870 -0.272 0.000 1.081 90 L CA 1.326 56.035 54.840 -0.220 0.000 0.752 90 L CB -0.478 41.503 42.059 -0.130 0.000 0.896 90 L HN 0.274 nan 8.230 nan 0.000 0.433 91 R N 0.305 120.634 120.500 -0.284 0.000 2.075 91 R HA -0.142 4.198 4.340 0.001 0.000 0.232 91 R C 2.337 178.488 176.300 -0.248 0.000 1.126 91 R CA 1.191 57.121 56.100 -0.283 0.000 0.963 91 R CB -0.134 29.964 30.300 -0.337 0.000 0.858 91 R HN 0.308 nan 8.270 nan 0.000 0.435 92 L N -0.439 120.548 121.223 -0.393 0.000 2.046 92 L HA -0.079 4.261 4.340 0.001 0.000 0.208 92 L C 2.560 179.029 176.870 -0.667 0.000 1.077 92 L CA 1.456 56.029 54.840 -0.445 0.000 0.747 92 L CB -0.689 41.026 42.059 -0.574 0.000 0.896 92 L HN 0.433 nan 8.230 nan 0.000 0.432 93 G N -0.127 108.032 108.800 -1.068 0.000 2.421 93 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 93 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 93 G C 1.679 176.244 174.900 -0.558 0.000 1.171 93 G CA 0.613 44.867 45.100 -1.409 0.000 0.775 93 G HN 0.272 nan 8.290 nan 0.000 0.543 94 K N -0.545 119.648 120.400 -0.344 0.000 2.097 94 K HA -0.101 4.220 4.320 0.001 0.000 0.206 94 K C 2.206 178.710 176.600 -0.160 0.000 1.049 94 K CA 1.328 57.500 56.287 -0.192 0.000 0.933 94 K CB -0.266 32.139 32.500 -0.157 0.000 0.717 94 K HN 0.523 nan 8.250 nan 0.000 0.442 95 H N -0.018 118.899 119.070 -0.255 0.000 2.290 95 H HA -0.140 4.417 4.556 0.001 0.000 0.298 95 H C 1.611 176.775 175.328 -0.274 0.000 1.087 95 H CA 2.043 57.926 56.048 -0.275 0.000 1.291 95 H CB -0.194 29.393 29.762 -0.292 0.000 1.369 95 H HN 0.082 nan 8.280 nan 0.000 0.492 96 F N 0.450 120.315 119.950 -0.142 0.000 2.146 96 F HA -0.119 4.409 4.527 0.001 0.000 0.298 96 F C 2.925 178.770 175.800 0.075 0.000 1.096 96 F CA 1.685 59.713 58.000 0.048 0.000 1.275 96 F CB -0.993 38.172 39.000 0.275 0.000 1.008 96 F HN 0.406 nan 8.300 nan 0.000 0.480 97 T N -2.368 112.287 114.554 0.170 0.000 2.812 97 T HA -0.125 4.225 4.350 0.001 0.000 0.264 97 T C 1.689 176.360 174.700 -0.048 0.000 1.042 97 T CA 1.398 63.555 62.100 0.094 0.000 1.140 97 T CB -0.464 68.455 68.868 0.085 0.000 0.870 97 T HN 0.314 nan 8.240 nan 0.000 0.445 98 E N 0.970 121.093 120.200 -0.128 0.000 2.230 98 E HA 0.125 4.476 4.350 0.001 0.000 0.192 98 E C 2.419 178.830 176.600 -0.315 0.000 0.987 98 E CA 0.464 56.752 56.400 -0.187 0.000 0.841 98 E CB -0.275 29.325 29.700 -0.166 0.000 0.783 98 E HN 0.672 nan 8.360 nan 0.000 0.481 99 G N 0.373 108.884 108.800 -0.482 0.000 2.572 99 G HA2 -0.061 3.899 3.960 0.001 0.000 0.216 99 G HA3 -0.061 3.899 3.960 0.001 0.000 0.216 99 G C 0.170 174.346 174.900 -1.206 0.000 1.133 99 G CA 0.168 44.743 45.100 -0.875 0.000 0.791 99 G HN 0.009 nan 8.290 nan 0.000 0.538 100 F N 0.080 119.761 119.950 -0.449 0.000 2.562 100 F HA 0.368 4.895 4.527 0.001 0.000 0.319 100 F C 0.252 175.604 175.800 -0.747 0.000 1.154 100 F CA -1.294 56.220 58.000 -0.810 0.000 0.931 100 F CB 1.894 40.266 39.000 -1.048 0.000 1.198 100 F HN -0.168 nan 8.300 nan 0.000 0.444 101 D N 1.865 121.951 120.400 -0.523 0.000 2.144 101 D HA -0.185 4.456 4.640 0.001 0.000 0.199 101 D C 1.836 178.023 176.300 -0.188 0.000 0.984 101 D CA 1.730 55.581 54.000 -0.248 0.000 0.834 101 D CB -0.110 40.644 40.800 -0.076 0.000 0.955 101 D HN 0.781 nan 8.370 nan 0.000 0.465 102 W N 0.863 122.095 121.300 -0.114 0.000 2.937 102 W HA 0.200 4.861 4.660 0.001 0.000 0.245 102 W C 0.179 176.562 176.519 -0.228 0.000 1.306 102 W CA -0.267 56.910 57.345 -0.280 0.000 1.470 102 W CB -0.535 28.508 29.460 -0.696 0.000 1.132 102 W HN -0.347 nan 8.180 nan 0.000 0.675 103 V N 3.386 123.124 119.914 -0.293 0.000 2.334 103 V HA 0.110 4.231 4.120 0.001 0.000 0.267 103 V C 1.303 177.388 176.094 -0.015 0.000 1.040 103 V CA 0.549 62.810 62.300 -0.065 0.000 0.866 103 V CB 0.602 32.450 31.823 0.042 0.000 1.019 103 V HN 0.324 nan 8.190 nan 0.000 0.468 104 T N 0.889 115.442 114.554 -0.002 0.000 3.060 104 T HA 0.483 4.834 4.350 0.001 0.000 0.249 104 T C 0.769 175.511 174.700 0.071 0.000 1.079 104 T CA 0.512 62.622 62.100 0.017 0.000 1.013 104 T CB 0.533 69.396 68.868 -0.009 0.000 0.975 104 T HN 0.930 nan 8.240 nan 0.000 0.518 105 G N -1.202 107.672 108.800 0.124 0.000 2.348 105 G HA2 0.589 4.549 3.960 0.001 0.000 0.296 105 G HA3 0.589 4.549 3.960 0.001 0.000 0.296 105 G C -0.592 174.406 174.900 0.163 0.000 1.258 105 G CA -0.145 45.065 45.100 0.182 0.000 0.868 105 G HN 0.966 nan 8.290 nan 0.000 0.488 106 G N -1.327 107.476 108.800 0.004 0.000 2.327 106 G HA2 0.592 4.553 3.960 0.001 0.000 0.291 106 G HA3 0.592 4.553 3.960 0.001 0.000 0.291 106 G C -1.784 172.703 174.900 -0.690 0.000 1.290 106 G CA -0.169 44.601 45.100 -0.550 0.000 0.857 106 G HN 0.812 nan 8.290 nan 0.000 0.520 107 R N -0.137 119.721 120.500 -1.071 0.000 2.514 107 R HA 0.482 4.822 4.340 0.001 0.000 0.296 107 R C -1.621 174.192 176.300 -0.811 0.000 1.012 107 R CA -0.803 54.931 56.100 -0.611 0.000 0.897 107 R CB 1.158 31.247 30.300 -0.352 0.000 1.184 107 R HN 0.537 nan 8.270 nan 0.000 0.440 108 W N 3.553 124.793 121.300 -0.101 0.000 2.600 108 W HA 0.652 5.312 4.660 0.001 0.000 0.325 108 W C -0.658 175.790 176.519 -0.118 0.000 1.034 108 W CA -0.789 56.487 57.345 -0.115 0.000 1.226 108 W CB 2.203 31.600 29.460 -0.104 0.000 1.379 108 W HN 0.614 nan 8.180 nan 0.000 0.466 109 A N 2.109 124.945 122.820 0.026 0.000 2.454 109 A HA 1.004 5.325 4.320 0.001 0.000 0.302 109 A C -1.377 176.181 177.584 -0.043 0.000 1.079 109 A CA -0.613 51.406 52.037 -0.030 0.000 0.731 109 A CB 1.873 20.831 19.000 -0.070 0.000 1.299 109 A HN 0.719 nan 8.150 nan 0.000 0.413 110 A N 0.641 123.411 122.820 -0.084 0.000 2.574 110 A HA 0.721 5.041 4.320 0.001 0.000 0.297 110 A C -1.112 176.352 177.584 -0.199 0.000 1.062 110 A CA -0.443 51.518 52.037 -0.127 0.000 0.686 110 A CB 1.284 20.216 19.000 -0.113 0.000 1.285 110 A HN 0.791 nan 8.150 nan 0.000 0.403 111 Q N 0.614 120.236 119.800 -0.297 0.000 2.312 111 Q HA 0.513 4.853 4.340 0.001 0.000 0.263 111 Q C -0.840 174.711 176.000 -0.749 0.000 0.995 111 Q CA -0.448 55.087 55.803 -0.448 0.000 0.853 111 Q CB 2.315 30.798 28.738 -0.425 0.000 1.300 111 Q HN 0.719 nan 8.270 nan 0.000 0.448 112 Q N 2.916 122.277 119.800 -0.732 0.000 2.331 112 Q HA 0.433 4.773 4.340 0.001 0.000 0.267 112 Q C -1.558 173.889 176.000 -0.922 0.000 1.006 112 Q CA -0.421 54.911 55.803 -0.786 0.000 0.818 112 Q CB 0.970 29.344 28.738 -0.607 0.000 1.276 112 Q HN 0.529 nan 8.270 nan 0.000 0.450 113 F N 2.919 122.636 119.950 -0.387 0.000 2.421 113 F HA 0.473 5.001 4.527 0.001 0.000 0.337 113 F C -0.355 175.180 175.800 -0.441 0.000 1.105 113 F CA -0.948 56.835 58.000 -0.362 0.000 1.049 113 F CB 1.010 39.920 39.000 -0.151 0.000 1.139 113 F HN 0.445 nan 8.300 nan 0.000 0.479 114 F N 0.729 120.732 119.950 0.088 0.000 2.397 114 F HA 0.449 4.976 4.527 0.001 0.000 0.331 114 F C -0.735 174.987 175.800 -0.131 0.000 1.090 114 F CA -0.814 57.218 58.000 0.052 0.000 1.065 114 F CB 1.036 40.071 39.000 0.057 0.000 1.184 114 F HN 0.352 nan 8.300 nan 0.000 0.499 115 W N 1.325 122.775 121.300 0.249 0.000 2.915 115 W HA 0.446 5.107 4.660 0.001 0.000 0.337 115 W C -1.139 175.514 176.519 0.224 0.000 1.102 115 W CA -0.575 56.875 57.345 0.176 0.000 1.224 115 W CB 1.496 30.972 29.460 0.027 0.000 1.416 115 W HN 0.266 nan 8.180 nan 0.000 0.503 116 D N 1.532 122.214 120.400 0.469 0.000 2.481 116 D HA 0.374 5.015 4.640 0.001 0.000 0.244 116 D C -0.186 176.375 176.300 0.435 0.000 1.057 116 D CA -0.888 53.331 54.000 0.365 0.000 0.848 116 D CB 1.769 42.696 40.800 0.211 0.000 1.388 116 D HN 0.139 nan 8.370 nan 0.000 0.475 117 R N 0.832 121.535 120.500 0.338 0.000 2.594 117 R HA 0.334 4.675 4.340 0.001 0.000 0.272 117 R C 0.237 176.578 176.300 0.068 0.000 1.074 117 R CA -0.264 55.919 56.100 0.139 0.000 1.105 117 R CB 0.836 31.164 30.300 0.046 0.000 1.008 117 R HN 0.340 nan 8.270 nan 0.000 0.472 118 I N 3.395 123.949 120.570 -0.027 0.000 2.294 118 I HA -0.010 4.161 4.170 0.001 0.000 0.295 118 I C -0.115 176.002 176.117 -0.000 0.000 1.098 118 I CA 0.028 61.324 61.300 -0.006 0.000 1.277 118 I CB 0.136 38.101 38.000 -0.057 0.000 1.434 118 I HN 0.727 nan 8.210 nan 0.000 0.498 119 N N 4.547 123.256 118.700 0.016 0.000 2.705 119 N HA -0.255 4.486 4.740 0.001 0.000 0.255 119 N C 0.273 175.782 175.510 -0.001 0.000 1.008 119 N CA 0.998 54.054 53.050 0.010 0.000 0.742 119 N CB -0.867 37.624 38.487 0.007 0.000 0.906 119 N HN 0.800 nan 8.380 nan 0.000 0.541 120 D N -1.846 118.556 120.400 0.002 0.000 3.039 120 D HA -0.300 4.340 4.640 0.001 0.000 0.222 120 D C -0.166 176.097 176.300 -0.063 0.000 1.179 120 D CA 1.204 55.195 54.000 -0.015 0.000 0.880 120 D CB -0.823 39.967 40.800 -0.016 0.000 1.115 120 D HN 0.685 nan 8.370 nan 0.000 0.416 121 H N 0.369 119.324 119.070 -0.191 0.000 2.948 121 H HA 0.008 4.564 4.556 0.001 0.000 0.351 121 H C 0.950 176.065 175.328 -0.354 0.000 1.079 121 H CA 1.017 56.891 56.048 -0.290 0.000 1.407 121 H CB 0.904 30.447 29.762 -0.366 0.000 1.373 121 H HN 0.093 nan 8.280 nan 0.000 0.605 122 D N 1.312 121.452 120.400 -0.433 0.000 2.178 122 D HA -0.139 4.502 4.640 0.001 0.000 0.201 122 D C 1.109 177.360 176.300 -0.081 0.000 0.980 122 D CA 1.527 55.405 54.000 -0.203 0.000 0.842 122 D CB 0.051 40.727 40.800 -0.208 0.000 0.948 122 D HN 0.753 nan 8.370 nan 0.000 0.472 123 H N -2.527 116.555 119.070 0.020 0.000 2.885 123 H HA 0.684 5.240 4.556 0.001 0.000 0.237 123 H C -0.880 174.207 175.328 -0.403 0.000 1.229 123 H CA -0.491 55.446 56.048 -0.184 0.000 0.947 123 H CB -0.118 29.479 29.762 -0.275 0.000 2.223 123 H HN -0.057 nan 8.280 nan 0.000 0.628 124 A N 1.343 123.619 122.820 -0.906 0.000 2.353 124 A HA 0.625 4.945 4.320 0.001 0.000 0.299 124 A C -1.674 175.442 177.584 -0.780 0.000 1.089 124 A CA -0.503 51.096 52.037 -0.731 0.000 0.736 124 A CB 1.171 19.606 19.000 -0.942 0.000 1.195 124 A HN 0.208 nan 8.150 nan 0.000 0.447 125 F N 0.783 120.751 119.950 0.031 0.000 2.620 125 F HA 0.763 5.290 4.527 0.001 0.000 0.320 125 F C 0.641 176.664 175.800 0.373 0.000 1.069 125 F CA -0.641 57.480 58.000 0.202 0.000 0.953 125 F CB 2.375 41.522 39.000 0.246 0.000 1.322 125 F HN 0.563 nan 8.300 nan 0.000 0.479 126 S N 0.575 116.632 115.700 0.594 0.000 2.526 126 S HA 0.741 5.212 4.470 0.001 0.000 0.293 126 S C -0.902 173.822 174.600 0.206 0.000 1.092 126 S CA -0.940 57.488 58.200 0.380 0.000 0.980 126 S CB 2.033 65.339 63.200 0.177 0.000 1.048 126 S HN 0.687 nan 8.310 nan 0.000 0.483 127 R N 1.829 122.172 120.500 -0.261 0.000 2.442 127 R HA 0.314 4.654 4.340 0.001 0.000 0.291 127 R C -0.477 175.638 176.300 -0.309 0.000 1.069 127 R CA 0.060 55.709 56.100 -0.751 0.000 1.022 127 R CB 0.012 29.724 30.300 -0.981 0.000 0.976 127 R HN 0.765 nan 8.270 nan 0.000 0.443 128 N N 3.175 121.739 118.700 -0.227 0.000 2.527 128 N HA 0.119 4.860 4.740 0.001 0.000 0.236 128 N C -0.715 174.772 175.510 -0.039 0.000 0.999 128 N CA -0.180 52.837 53.050 -0.055 0.000 0.935 128 N CB 0.787 39.303 38.487 0.050 0.000 1.132 128 N HN 0.612 nan 8.380 nan 0.000 0.511 129 K N 1.112 121.472 120.400 -0.066 0.000 2.417 129 K HA 0.142 4.462 4.320 0.001 0.000 0.196 129 K C 0.851 177.456 176.600 0.009 0.000 1.023 129 K CA 0.015 56.274 56.287 -0.047 0.000 1.122 129 K CB 0.387 32.830 32.500 -0.095 0.000 0.850 129 K HN 0.372 nan 8.250 nan 0.000 0.521 130 S N 1.511 117.224 115.700 0.022 0.000 2.474 130 S HA -0.115 4.355 4.470 0.001 0.000 0.235 130 S C 0.369 175.000 174.600 0.052 0.000 0.997 130 S CA 0.827 59.039 58.200 0.019 0.000 0.949 130 S CB -0.278 62.922 63.200 -0.001 0.000 0.766 130 S HN 0.525 nan 8.310 nan 0.000 0.517 131 E N -1.116 119.161 120.200 0.127 0.000 2.401 131 E HA 0.546 4.897 4.350 0.001 0.000 0.280 131 E C -1.917 174.880 176.600 0.328 0.000 1.039 131 E CA -0.939 55.575 56.400 0.190 0.000 0.814 131 E CB 1.350 31.159 29.700 0.181 0.000 1.275 131 E HN -0.115 nan 8.360 nan 0.000 0.448 132 V N 1.311 121.405 119.914 0.299 0.000 2.588 132 V HA 0.491 4.611 4.120 0.001 0.000 0.304 132 V C -0.281 175.954 176.094 0.235 0.000 1.042 132 V CA -0.794 61.666 62.300 0.267 0.000 0.877 132 V CB 1.712 33.663 31.823 0.212 0.000 0.996 132 V HN 0.693 nan 8.190 nan 0.000 0.425 133 R N 2.693 123.259 120.500 0.110 0.000 2.404 133 R HA 0.713 5.053 4.340 0.001 0.000 0.291 133 R C -0.209 176.014 176.300 -0.127 0.000 1.025 133 R CA -0.060 56.055 56.100 0.026 0.000 0.991 133 R CB 1.447 31.578 30.300 -0.281 0.000 1.053 133 R HN 0.910 nan 8.270 nan 0.000 0.479 134 T N 0.195 114.697 114.554 -0.087 0.000 2.916 134 T HA 0.825 5.175 4.350 0.001 0.000 0.292 134 T C -1.021 173.576 174.700 -0.171 0.000 1.055 134 T CA -0.854 61.161 62.100 -0.142 0.000 1.009 134 T CB 2.001 70.807 68.868 -0.103 0.000 1.118 134 T HN 0.673 nan 8.240 nan 0.000 0.497 135 A N 1.272 123.993 122.820 -0.167 0.000 2.488 135 A HA 0.757 5.078 4.320 0.001 0.000 0.298 135 A C -1.297 176.206 177.584 -0.135 0.000 1.044 135 A CA -0.767 51.171 52.037 -0.166 0.000 0.693 135 A CB 1.837 20.736 19.000 -0.168 0.000 1.272 135 A HN 1.042 nan 8.150 nan 0.000 0.402 136 V N 2.230 122.062 119.914 -0.136 0.000 2.686 136 V HA 0.603 4.724 4.120 0.001 0.000 0.306 136 V C -1.141 174.911 176.094 -0.071 0.000 1.065 136 V CA -0.471 61.769 62.300 -0.100 0.000 0.894 136 V CB 1.653 33.398 31.823 -0.131 0.000 1.004 136 V HN 0.970 nan 8.190 nan 0.000 0.424 137 L N 3.884 125.119 121.223 0.020 0.000 2.325 137 L HA 0.720 5.061 4.340 0.001 0.000 0.281 137 L C -0.463 176.508 176.870 0.169 0.000 1.004 137 L CA 0.141 55.031 54.840 0.083 0.000 0.823 137 L CB 1.589 43.717 42.059 0.114 0.000 1.236 137 L HN 0.813 nan 8.230 nan 0.000 0.415 138 E N 4.950 125.213 120.200 0.106 0.000 2.210 138 E HA 0.569 4.919 4.350 0.001 0.000 0.266 138 E C -1.433 175.268 176.600 0.168 0.000 0.883 138 E CA -0.574 55.894 56.400 0.113 0.000 0.761 138 E CB 1.475 31.187 29.700 0.020 0.000 1.156 138 E HN 0.706 nan 8.360 nan 0.000 0.412 139 I N 2.589 123.305 120.570 0.243 0.000 2.474 139 I HA 0.280 4.451 4.170 0.001 0.000 0.294 139 I C -0.486 175.715 176.117 0.140 0.000 1.005 139 I CA -0.664 60.762 61.300 0.210 0.000 1.113 139 I CB 2.126 40.300 38.000 0.290 0.000 1.289 139 I HN 0.329 nan 8.210 nan 0.000 0.436 140 S N 4.307 120.061 115.700 0.090 0.000 2.652 140 S HA 0.629 5.100 4.470 0.001 0.000 0.252 140 S C 0.241 174.866 174.600 0.041 0.000 1.219 140 S CA 0.276 58.508 58.200 0.053 0.000 1.151 140 S CB 0.505 63.719 63.200 0.024 0.000 1.080 140 S HN 1.135 nan 8.310 nan 0.000 0.481 141 G N 3.923 112.747 108.800 0.040 0.000 2.596 141 G HA2 -0.362 3.599 3.960 0.001 0.000 0.304 141 G HA3 -0.362 3.599 3.960 0.001 0.000 0.304 141 G C 1.254 176.168 174.900 0.024 0.000 1.189 141 G CA 0.835 45.949 45.100 0.023 0.000 0.986 141 G HN 1.409 nan 8.290 nan 0.000 0.548 142 S N 0.619 116.329 115.700 0.017 0.000 2.470 142 S HA 0.137 4.607 4.470 0.001 0.000 0.225 142 S C 0.874 175.490 174.600 0.026 0.000 1.006 142 S CA 1.601 59.810 58.200 0.016 0.000 0.934 142 S CB -0.296 62.910 63.200 0.010 0.000 0.778 142 S HN 0.539 nan 8.310 nan 0.000 0.517 143 E N 1.841 122.062 120.200 0.035 0.000 2.319 143 E HA 0.362 4.713 4.350 0.001 0.000 0.268 143 E C -0.119 176.522 176.600 0.069 0.000 1.050 143 E CA -0.286 56.145 56.400 0.051 0.000 0.878 143 E CB 1.240 30.969 29.700 0.047 0.000 1.066 143 E HN 0.719 nan 8.360 nan 0.000 0.406 144 Q N -0.762 119.088 119.800 0.083 0.000 2.435 144 Q HA 0.768 5.108 4.340 0.001 0.000 0.282 144 Q C -1.905 174.155 176.000 0.100 0.000 1.020 144 Q CA -1.105 54.754 55.803 0.093 0.000 0.820 144 Q CB 1.988 30.768 28.738 0.069 0.000 1.436 144 Q HN 0.432 nan 8.270 nan 0.000 0.395 145 A N 2.212 125.083 122.820 0.086 0.000 2.572 145 A HA 0.802 5.122 4.320 0.001 0.000 0.295 145 A C -1.475 176.106 177.584 -0.005 0.000 1.072 145 A CA -0.770 51.285 52.037 0.029 0.000 0.691 145 A CB 1.588 20.555 19.000 -0.054 0.000 1.291 145 A HN 0.690 nan 8.150 nan 0.000 0.404 146 I N 1.137 121.720 120.570 0.021 0.000 2.509 146 I HA 0.536 4.706 4.170 0.001 0.000 0.293 146 I C -1.033 175.058 176.117 -0.043 0.000 1.020 146 I CA -1.038 60.284 61.300 0.037 0.000 1.088 146 I CB 2.178 40.294 38.000 0.193 0.000 1.267 146 I HN 0.326 nan 8.210 nan 0.000 0.430 147 V N 5.037 124.835 119.914 -0.193 0.000 2.483 147 V HA 0.674 4.795 4.120 0.001 0.000 0.297 147 V C 0.080 175.940 176.094 -0.390 0.000 1.027 147 V CA -0.384 61.693 62.300 -0.372 0.000 0.855 147 V CB 1.655 33.170 31.823 -0.514 0.000 0.995 147 V HN 0.858 nan 8.190 nan 0.000 0.424 148 A N 3.675 126.084 122.820 -0.684 0.000 2.299 148 A HA 1.052 5.373 4.320 0.001 0.000 0.332 148 A C 0.248 177.041 177.584 -1.318 0.000 1.131 148 A CA 0.072 51.678 52.037 -0.720 0.000 0.844 148 A CB 1.797 20.589 19.000 -0.346 0.000 1.251 148 A HN 1.297 nan 8.150 nan 0.000 0.486 149 G N -1.199 107.076 108.800 -0.875 0.000 2.548 149 G HA2 0.549 4.509 3.960 0.001 0.000 0.301 149 G HA3 0.549 4.509 3.960 0.001 0.000 0.301 149 G C -1.700 173.183 174.900 -0.029 0.000 1.349 149 G CA -0.149 44.517 45.100 -0.723 0.000 0.792 149 G HN 1.205 nan 8.290 nan 0.000 0.481 150 I N -0.132 120.535 120.570 0.162 0.000 2.802 150 I HA 0.719 4.889 4.170 0.001 0.000 0.298 150 I C -1.231 174.984 176.117 0.163 0.000 1.176 150 I CA -0.826 60.649 61.300 0.291 0.000 1.025 150 I CB 2.277 40.492 38.000 0.358 0.000 1.243 150 I HN 0.898 nan 8.210 nan 0.000 0.424 151 E N 4.213 124.501 120.200 0.145 0.000 2.430 151 E HA 0.529 4.880 4.350 0.001 0.000 0.279 151 E C 0.017 176.663 176.600 0.076 0.000 1.003 151 E CA -0.525 55.925 56.400 0.083 0.000 0.801 151 E CB 1.686 31.423 29.700 0.061 0.000 1.313 151 E HN 0.967 nan 8.360 nan 0.000 0.459 152 G N 0.453 109.271 108.800 0.029 0.000 2.155 152 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 152 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 152 G C -0.263 174.637 174.900 -0.000 0.000 0.983 152 G CA 0.470 45.578 45.100 0.013 0.000 0.676 152 G HN 0.441 nan 8.290 nan 0.000 0.528 153 L N 2.618 123.835 121.223 -0.011 0.000 2.282 153 L HA 0.640 4.980 4.340 0.001 0.000 0.287 153 L C 0.475 177.281 176.870 -0.107 0.000 1.075 153 L CA -0.324 54.491 54.840 -0.041 0.000 0.839 153 L CB 0.518 42.559 42.059 -0.030 0.000 1.219 153 L HN 0.079 nan 8.230 nan 0.000 0.434 154 T N 5.214 119.704 114.554 -0.106 0.000 2.780 154 T HA 0.557 4.908 4.350 0.001 0.000 0.294 154 T C -0.061 174.529 174.700 -0.184 0.000 0.949 154 T CA -0.209 61.804 62.100 -0.145 0.000 1.074 154 T CB 0.857 69.663 68.868 -0.103 0.000 0.910 154 T HN 0.520 nan 8.240 nan 0.000 0.501 155 V N 2.275 122.012 119.914 -0.296 0.000 3.074 155 V HA 0.921 5.041 4.120 0.001 0.000 0.314 155 V C -0.869 175.075 176.094 -0.250 0.000 1.117 155 V CA -1.204 60.886 62.300 -0.350 0.000 1.014 155 V CB 2.057 33.427 31.823 -0.754 0.000 1.057 155 V HN 0.834 nan 8.190 nan 0.000 0.438 156 L N 1.092 122.308 121.223 -0.013 0.000 2.549 156 L HA 0.649 4.989 4.340 0.001 0.000 0.259 156 L C -1.157 175.803 176.870 0.151 0.000 0.934 156 L CA -0.512 54.363 54.840 0.058 0.000 0.865 156 L CB 2.209 44.181 42.059 -0.145 0.000 1.352 156 L HN 0.855 nan 8.230 nan 0.000 0.410 157 K N 1.902 122.343 120.400 0.068 0.000 2.323 157 K HA 0.338 4.658 4.320 0.001 0.000 0.259 157 K C 0.531 177.049 176.600 -0.136 0.000 0.947 157 K CA -0.197 56.046 56.287 -0.073 0.000 0.819 157 K CB 1.917 34.276 32.500 -0.235 0.000 1.109 157 K HN 0.703 nan 8.250 nan 0.000 0.429 158 S N 0.480 116.108 115.700 -0.119 0.000 2.527 158 S HA -0.022 4.448 4.470 0.001 0.000 0.222 158 S C 0.893 175.451 174.600 -0.070 0.000 0.985 158 S CA 0.343 58.460 58.200 -0.138 0.000 0.921 158 S CB 0.181 63.330 63.200 -0.085 0.000 0.772 158 S HN 0.614 nan 8.310 nan 0.000 0.529 159 T N -1.119 113.402 114.554 -0.054 0.000 2.661 159 T HA 0.519 4.869 4.350 0.001 0.000 0.305 159 T C 0.017 174.694 174.700 -0.039 0.000 1.441 159 T CA 0.295 62.388 62.100 -0.011 0.000 0.999 159 T CB 0.858 69.747 68.868 0.036 0.000 1.650 159 T HN 1.053 nan 8.240 nan 0.000 0.489 160 G N 0.995 109.802 108.800 0.012 0.000 2.182 160 G HA2 -0.048 3.912 3.960 0.001 0.000 0.248 160 G HA3 -0.048 3.912 3.960 0.001 0.000 0.248 160 G C -0.010 174.711 174.900 -0.298 0.000 1.042 160 G CA 0.787 45.879 45.100 -0.014 0.000 0.775 160 G HN 1.169 nan 8.290 nan 0.000 0.501 161 S N -0.779 114.787 115.700 -0.224 0.000 2.575 161 S HA 0.716 5.186 4.470 0.001 0.000 0.278 161 S C -0.550 173.995 174.600 -0.092 0.000 1.139 161 S CA -0.247 57.820 58.200 -0.222 0.000 0.954 161 S CB 1.674 64.786 63.200 -0.146 0.000 1.054 161 S HN 0.432 nan 8.310 nan 0.000 0.483 162 E N 1.876 122.035 120.200 -0.069 0.000 2.416 162 E HA 0.605 4.955 4.350 0.001 0.000 0.273 162 E C -1.906 174.782 176.600 0.148 0.000 0.935 162 E CA -0.811 55.639 56.400 0.084 0.000 0.784 162 E CB 2.096 31.874 29.700 0.130 0.000 1.301 162 E HN 0.425 nan 8.360 nan 0.000 0.454 163 F N 2.354 122.309 119.950 0.007 0.000 3.152 163 F HA 0.295 4.822 4.527 0.001 0.000 0.367 163 F C -1.597 174.352 175.800 0.249 0.000 1.272 163 F CA -0.214 57.798 58.000 0.021 0.000 1.172 163 F CB 0.661 39.696 39.000 0.058 0.000 1.552 163 F HN 0.634 nan 8.300 nan 0.000 0.616 164 H N 1.524 120.502 119.070 -0.153 0.000 2.960 164 H HA 0.712 5.268 4.556 0.001 0.000 0.323 164 H C 0.498 175.634 175.328 -0.320 0.000 1.326 164 H CA -1.348 54.574 56.048 -0.210 0.000 1.124 164 H CB 1.363 31.058 29.762 -0.110 0.000 1.853 164 H HN 0.769 nan 8.280 nan 0.000 0.536 165 G N -0.577 108.067 108.800 -0.260 0.000 2.148 165 G HA2 -0.262 3.699 3.960 0.001 0.000 0.254 165 G HA3 -0.262 3.699 3.960 0.001 0.000 0.254 165 G C -0.073 174.681 174.900 -0.244 0.000 0.981 165 G CA 0.339 45.316 45.100 -0.204 0.000 0.670 165 G HN 0.811 nan 8.290 nan 0.000 0.528 166 F N 0.588 120.401 119.950 -0.228 0.000 2.380 166 F HA 0.747 5.274 4.527 0.001 0.000 0.325 166 F C -0.894 174.867 175.800 -0.066 0.000 1.136 166 F CA -3.107 54.794 58.000 -0.165 0.000 1.171 166 F CB -0.312 38.555 39.000 -0.221 0.000 1.230 166 F HN 0.030 nan 8.300 nan 0.000 0.554 167 P HA 0.205 nan 4.420 nan 0.000 0.271 167 P C -1.179 176.213 177.300 0.153 0.000 1.216 167 P CA -0.463 62.688 63.100 0.085 0.000 0.776 167 P CB 0.854 32.608 31.700 0.090 0.000 0.881 168 R N 2.211 122.749 120.500 0.063 0.000 2.471 168 R HA 0.194 4.535 4.340 0.001 0.000 0.292 168 R C 0.501 176.834 176.300 0.056 0.000 1.192 168 R CA -0.585 55.569 56.100 0.089 0.000 1.257 168 R CB 0.436 30.749 30.300 0.023 0.000 1.130 168 R HN 0.577 nan 8.270 nan 0.000 0.558 169 D N 1.775 122.220 120.400 0.075 0.000 2.447 169 D HA -0.034 4.607 4.640 0.001 0.000 0.265 169 D C 0.834 177.112 176.300 -0.036 0.000 1.250 169 D CA -0.569 53.443 54.000 0.020 0.000 1.046 169 D CB 0.815 41.641 40.800 0.045 0.000 1.095 169 D HN 0.308 nan 8.370 nan 0.000 0.555 170 K N -1.052 119.251 120.400 -0.162 0.000 2.442 170 K HA -0.170 4.150 4.320 0.001 0.000 0.198 170 K C 0.490 176.874 176.600 -0.359 0.000 1.044 170 K CA 1.112 57.214 56.287 -0.309 0.000 0.948 170 K CB -0.423 31.788 32.500 -0.482 0.000 0.762 170 K HN 0.346 nan 8.250 nan 0.000 0.472 171 Y N 1.326 121.650 120.300 0.040 0.000 2.584 171 Y HA 0.233 4.783 4.550 0.001 0.000 0.254 171 Y C -0.046 175.885 175.900 0.052 0.000 1.177 171 Y CA -0.593 57.530 58.100 0.038 0.000 1.216 171 Y CB 0.665 39.143 38.460 0.030 0.000 1.172 171 Y HN -0.123 nan 8.280 nan 0.000 0.529 172 T N 0.587 115.242 114.554 0.168 0.000 2.749 172 T HA 0.244 4.594 4.350 0.001 0.000 0.295 172 T C 1.185 175.976 174.700 0.151 0.000 0.936 172 T CA 0.331 62.533 62.100 0.172 0.000 1.060 172 T CB 1.071 70.059 68.868 0.200 0.000 0.904 172 T HN 0.438 nan 8.240 nan 0.000 0.500 173 T N 0.600 115.244 114.554 0.150 0.000 2.958 173 T HA 0.211 4.561 4.350 0.001 0.000 0.256 173 T C 0.578 175.372 174.700 0.157 0.000 0.983 173 T CA -0.484 61.692 62.100 0.127 0.000 0.924 173 T CB -0.110 68.813 68.868 0.092 0.000 1.136 173 T HN 0.318 nan 8.240 nan 0.000 0.506 174 L N 3.524 124.860 121.223 0.189 0.000 2.540 174 L HA 0.283 4.623 4.340 0.001 0.000 0.276 174 L C -0.100 176.988 176.870 0.364 0.000 1.212 174 L CA 0.380 55.355 54.840 0.225 0.000 0.893 174 L CB 0.225 42.356 42.059 0.119 0.000 1.138 174 L HN 0.189 nan 8.230 nan 0.000 0.491 175 Q N 4.027 124.009 119.800 0.302 0.000 2.230 175 Q HA 0.291 4.631 4.340 0.001 0.000 0.248 175 Q C -0.450 175.774 176.000 0.373 0.000 0.915 175 Q CA -0.421 55.547 55.803 0.274 0.000 0.900 175 Q CB 1.109 29.949 28.738 0.170 0.000 1.229 175 Q HN 0.637 nan 8.270 nan 0.000 0.439 176 E N 0.594 120.941 120.200 0.245 0.000 2.398 176 E HA 0.211 4.562 4.350 0.001 0.000 0.263 176 E C -0.365 176.375 176.600 0.233 0.000 1.046 176 E CA 0.263 56.801 56.400 0.231 0.000 0.908 176 E CB 0.821 30.523 29.700 0.002 0.000 0.963 176 E HN 0.342 nan 8.360 nan 0.000 0.431 177 T N -0.184 114.545 114.554 0.291 0.000 2.923 177 T HA 0.227 4.577 4.350 0.001 0.000 0.311 177 T C 0.152 175.021 174.700 0.281 0.000 1.183 177 T CA -0.560 61.686 62.100 0.243 0.000 1.020 177 T CB 1.359 70.373 68.868 0.243 0.000 1.165 177 T HN 0.526 nan 8.240 nan 0.000 0.482 178 T N -0.179 114.501 114.554 0.211 0.000 3.085 178 T HA 0.363 4.713 4.350 0.001 0.000 0.264 178 T C -0.149 174.659 174.700 0.179 0.000 1.019 178 T CA -0.216 62.019 62.100 0.224 0.000 0.910 178 T CB 0.075 69.033 68.868 0.151 0.000 1.059 178 T HN 0.469 nan 8.240 nan 0.000 0.542 179 D N 1.352 121.849 120.400 0.161 0.000 2.452 179 D HA 0.332 4.972 4.640 0.001 0.000 0.226 179 D C -0.648 175.743 176.300 0.152 0.000 1.366 179 D CA -0.494 53.589 54.000 0.138 0.000 0.986 179 D CB 1.550 42.429 40.800 0.131 0.000 1.420 179 D HN 0.627 nan 8.370 nan 0.000 0.583 180 R N 2.214 122.785 120.500 0.118 0.000 2.781 180 R HA 0.641 4.981 4.340 0.001 0.000 0.269 180 R C -0.768 175.546 176.300 0.024 0.000 1.025 180 R CA -0.937 55.240 56.100 0.128 0.000 0.914 180 R CB 0.946 31.323 30.300 0.129 0.000 1.236 180 R HN 0.156 nan 8.270 nan 0.000 0.465 181 I N 1.474 122.018 120.570 -0.044 0.000 2.519 181 I HA 0.196 4.367 4.170 0.001 0.000 0.287 181 I C -0.644 175.372 176.117 -0.168 0.000 1.047 181 I CA -0.933 60.234 61.300 -0.221 0.000 1.381 181 I CB 1.498 39.184 38.000 -0.524 0.000 1.417 181 I HN 0.424 nan 8.210 nan 0.000 0.540 182 L N 7.144 128.273 121.223 -0.158 0.000 2.345 182 L HA 0.685 5.026 4.340 0.001 0.000 0.274 182 L C -0.567 176.300 176.870 -0.004 0.000 0.999 182 L CA -0.094 54.699 54.840 -0.079 0.000 0.849 182 L CB 1.038 43.054 42.059 -0.070 0.000 1.220 182 L HN 0.618 nan 8.230 nan 0.000 0.422 183 A N 3.140 125.908 122.820 -0.087 0.000 2.371 183 A HA 0.884 5.205 4.320 0.001 0.000 0.311 183 A C -0.482 177.032 177.584 -0.117 0.000 1.068 183 A CA -0.258 51.712 52.037 -0.113 0.000 0.744 183 A CB 1.758 20.612 19.000 -0.243 0.000 1.239 183 A HN 0.648 nan 8.150 nan 0.000 0.435 184 T N 0.051 114.494 114.554 -0.186 0.000 2.762 184 T HA 0.530 4.880 4.350 0.001 0.000 0.301 184 T C -2.056 172.504 174.700 -0.233 0.000 1.299 184 T CA -0.532 61.448 62.100 -0.199 0.000 1.005 184 T CB 1.543 70.306 68.868 -0.175 0.000 1.377 184 T HN 0.516 nan 8.240 nan 0.000 0.504 185 D N 1.922 122.206 120.400 -0.193 0.000 2.414 185 D HA 0.406 5.046 4.640 0.001 0.000 0.232 185 D C -0.273 175.941 176.300 -0.145 0.000 1.070 185 D CA -0.134 53.766 54.000 -0.165 0.000 0.839 185 D CB 1.738 42.454 40.800 -0.141 0.000 1.079 185 D HN 0.336 nan 8.370 nan 0.000 0.521 186 V N 2.216 122.037 119.914 -0.156 0.000 2.421 186 V HA 0.113 4.234 4.120 0.001 0.000 0.271 186 V C 0.706 176.781 176.094 -0.033 0.000 1.031 186 V CA 0.345 62.579 62.300 -0.110 0.000 1.032 186 V CB 0.681 32.429 31.823 -0.125 0.000 1.009 186 V HN 0.436 nan 8.190 nan 0.000 0.477 187 S N 4.549 120.242 115.700 -0.011 0.000 2.733 187 S HA 0.804 5.274 4.470 0.001 0.000 0.307 187 S C -0.355 174.278 174.600 0.056 0.000 1.127 187 S CA -0.035 58.180 58.200 0.025 0.000 1.097 187 S CB 0.873 64.076 63.200 0.006 0.000 1.003 187 S HN 1.071 nan 8.310 nan 0.000 0.477 188 A N 4.879 127.768 122.820 0.116 0.000 2.449 188 A HA 0.892 5.213 4.320 0.001 0.000 0.302 188 A C -0.782 176.926 177.584 0.207 0.000 1.048 188 A CA -0.855 51.294 52.037 0.187 0.000 0.708 188 A CB 1.454 20.609 19.000 0.259 0.000 1.274 188 A HN 0.764 nan 8.150 nan 0.000 0.410 189 R N 0.599 121.226 120.500 0.211 0.000 2.533 189 R HA 0.518 4.858 4.340 0.001 0.000 0.288 189 R C -1.821 174.664 176.300 0.308 0.000 1.039 189 R CA -0.299 55.855 56.100 0.089 0.000 0.909 189 R CB 1.813 32.229 30.300 0.193 0.000 1.195 189 R HN 0.834 nan 8.270 nan 0.000 0.438 190 W N 1.605 122.954 121.300 0.081 0.000 2.736 190 W HA 0.592 5.252 4.660 0.001 0.000 0.335 190 W C -0.751 175.668 176.519 -0.168 0.000 1.059 190 W CA -1.307 56.035 57.345 -0.006 0.000 1.226 190 W CB 0.854 30.229 29.460 -0.141 0.000 1.416 190 W HN 0.277 nan 8.180 nan 0.000 0.505 191 R N 2.895 123.450 120.500 0.090 0.000 2.265 191 R HA 0.361 4.701 4.340 0.001 0.000 0.319 191 R C -1.192 175.079 176.300 -0.049 0.000 1.006 191 R CA -0.636 55.399 56.100 -0.107 0.000 0.880 191 R CB 0.567 30.818 30.300 -0.082 0.000 1.077 191 R HN 0.661 nan 8.270 nan 0.000 0.454 192 Y N 2.367 122.731 120.300 0.106 0.000 2.304 192 Y HA 0.077 4.628 4.550 0.001 0.000 0.327 192 Y C 1.346 177.282 175.900 0.060 0.000 1.209 192 Y CA -0.334 57.842 58.100 0.128 0.000 1.299 192 Y CB 1.164 39.721 38.460 0.161 0.000 1.249 192 Y HN 0.659 nan 8.280 nan 0.000 0.519 193 N N -0.603 118.244 118.700 0.244 0.000 2.280 193 N HA 0.033 4.773 4.740 0.001 0.000 0.192 193 N C -0.081 175.502 175.510 0.122 0.000 1.109 193 N CA 0.143 53.281 53.050 0.146 0.000 0.855 193 N CB 0.658 39.219 38.487 0.124 0.000 0.974 193 N HN 0.509 nan 8.380 nan 0.000 0.482 194 T N -0.850 113.783 114.554 0.132 0.000 2.889 194 T HA 0.226 4.576 4.350 0.001 0.000 0.315 194 T C 0.287 175.018 174.700 0.051 0.000 1.291 194 T CA -0.622 61.519 62.100 0.069 0.000 1.028 194 T CB 1.933 70.815 68.868 0.023 0.000 1.235 194 T HN -0.157 nan 8.240 nan 0.000 0.491 195 V N 2.270 122.214 119.914 0.051 0.000 3.541 195 V HA 0.230 4.350 4.120 0.001 0.000 0.267 195 V C 0.902 176.987 176.094 -0.015 0.000 1.213 195 V CA 0.521 62.880 62.300 0.099 0.000 1.149 195 V CB -0.151 31.744 31.823 0.121 0.000 0.822 195 V HN 0.712 nan 8.190 nan 0.000 0.462 196 E N 1.669 121.814 120.200 -0.092 0.000 1.856 196 E HA 0.368 4.719 4.350 0.001 0.000 0.263 196 E C -0.770 175.641 176.600 -0.315 0.000 1.137 196 E CA 0.151 56.460 56.400 -0.152 0.000 1.007 196 E CB 1.030 30.682 29.700 -0.081 0.000 1.117 196 E HN 0.222 nan 8.360 nan 0.000 0.438 197 V N 1.511 121.043 119.914 -0.636 0.000 2.841 197 V HA 0.104 4.224 4.120 0.001 0.000 0.310 197 V C -0.025 175.548 176.094 -0.869 0.000 1.090 197 V CA -1.091 60.703 62.300 -0.843 0.000 0.930 197 V CB 2.551 33.576 31.823 -1.330 0.000 1.014 197 V HN 0.326 nan 8.190 nan 0.000 0.425 198 D N 2.740 122.873 120.400 -0.445 0.000 2.508 198 D HA 0.160 4.800 4.640 0.001 0.000 0.224 198 D C 0.924 177.125 176.300 -0.166 0.000 1.171 198 D CA -0.046 53.825 54.000 -0.215 0.000 1.006 198 D CB 0.092 40.848 40.800 -0.074 0.000 1.073 198 D HN 0.358 nan 8.370 nan 0.000 0.513 199 F N 1.229 121.175 119.950 -0.006 0.000 2.085 199 F HA -0.245 4.282 4.527 0.001 0.000 0.299 199 F C 2.089 177.996 175.800 0.177 0.000 1.096 199 F CA 1.261 59.298 58.000 0.062 0.000 1.227 199 F CB -0.337 38.691 39.000 0.046 0.000 0.983 199 F HN 0.280 nan 8.300 nan 0.000 0.482 200 D N -0.249 120.343 120.400 0.320 0.000 2.144 200 D HA -0.099 4.542 4.640 0.001 0.000 0.200 200 D C 2.324 178.787 176.300 0.272 0.000 0.978 200 D CA 1.383 55.554 54.000 0.286 0.000 0.833 200 D CB -0.643 40.281 40.800 0.206 0.000 0.961 200 D HN 0.240 nan 8.370 nan 0.000 0.470 201 A N 0.374 123.304 122.820 0.183 0.000 1.898 201 A HA -0.113 4.207 4.320 0.001 0.000 0.216 201 A C 2.469 180.146 177.584 0.155 0.000 1.181 201 A CA 1.124 53.248 52.037 0.145 0.000 0.620 201 A CB -0.686 18.368 19.000 0.091 0.000 0.819 201 A HN 0.142 nan 8.150 nan 0.000 0.442 202 V N -1.339 118.666 119.914 0.151 0.000 2.358 202 V HA -0.266 3.855 4.120 0.001 0.000 0.246 202 V C 2.344 178.496 176.094 0.096 0.000 1.047 202 V CA 1.989 64.325 62.300 0.059 0.000 1.035 202 V CB -1.056 30.819 31.823 0.086 0.000 0.658 202 V HN 0.722 nan 8.190 nan 0.000 0.452 203 Y N 1.572 122.016 120.300 0.240 0.000 2.128 203 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 203 Y C 2.378 178.369 175.900 0.152 0.000 1.154 203 Y CA 1.836 60.132 58.100 0.327 0.000 1.149 203 Y CB -0.442 38.261 38.460 0.404 0.000 0.976 203 Y HN 0.153 nan 8.280 nan 0.000 0.505 204 A N -1.020 121.902 122.820 0.170 0.000 1.930 204 A HA -0.178 4.143 4.320 0.001 0.000 0.217 204 A C 2.469 180.014 177.584 -0.066 0.000 1.175 204 A CA 1.812 53.867 52.037 0.030 0.000 0.627 204 A CB -1.345 17.729 19.000 0.123 0.000 0.815 204 A HN 0.523 nan 8.150 nan 0.000 0.443 205 S N -0.587 115.102 115.700 -0.019 0.000 2.355 205 S HA -0.122 4.349 4.470 0.001 0.000 0.222 205 S C 1.927 176.471 174.600 -0.092 0.000 1.031 205 S CA 1.639 59.845 58.200 0.009 0.000 0.993 205 S CB -0.495 62.821 63.200 0.193 0.000 0.859 205 S HN 0.292 nan 8.310 nan 0.000 0.453 206 V N 2.624 122.362 119.914 -0.293 0.000 2.343 206 V HA -0.142 3.979 4.120 0.001 0.000 0.247 206 V C 2.692 178.551 176.094 -0.391 0.000 1.051 206 V CA 2.224 64.226 62.300 -0.496 0.000 1.036 206 V CB -0.869 30.294 31.823 -1.099 0.000 0.654 206 V HN 0.516 nan 8.190 nan 0.000 0.451 207 R N 0.471 120.731 120.500 -0.400 0.000 2.083 207 R HA -0.161 4.180 4.340 0.001 0.000 0.237 207 R C 2.336 178.528 176.300 -0.180 0.000 1.137 207 R CA 2.023 57.937 56.100 -0.309 0.000 0.951 207 R CB -0.815 29.245 30.300 -0.400 0.000 0.851 207 R HN 0.517 nan 8.270 nan 0.000 0.434 208 G N 1.044 109.756 108.800 -0.146 0.000 2.418 208 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 208 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 208 G C 1.511 176.371 174.900 -0.068 0.000 1.158 208 G CA 0.732 45.782 45.100 -0.083 0.000 0.771 208 G HN 0.255 nan 8.290 nan 0.000 0.545 209 L N -0.084 121.089 121.223 -0.083 0.000 2.046 209 L HA -0.015 4.326 4.340 0.001 0.000 0.208 209 L C 2.916 179.750 176.870 -0.061 0.000 1.077 209 L CA 0.523 55.322 54.840 -0.068 0.000 0.747 209 L CB -0.393 41.621 42.059 -0.074 0.000 0.896 209 L HN 0.190 nan 8.230 nan 0.000 0.432 210 L N -0.948 120.223 121.223 -0.087 0.000 2.017 210 L HA -0.240 4.101 4.340 0.001 0.000 0.208 210 L C 2.501 179.379 176.870 0.013 0.000 1.073 210 L CA 0.938 55.749 54.840 -0.050 0.000 0.745 210 L CB -0.466 41.547 42.059 -0.077 0.000 0.894 210 L HN 0.218 nan 8.230 nan 0.000 0.432 211 L N -0.039 121.181 121.223 -0.005 0.000 2.083 211 L HA -0.196 4.145 4.340 0.001 0.000 0.209 211 L C 2.520 179.441 176.870 0.086 0.000 1.083 211 L CA 1.617 56.485 54.840 0.047 0.000 0.752 211 L CB -0.849 41.211 42.059 0.000 0.000 0.899 211 L HN 0.206 nan 8.230 nan 0.000 0.433 212 K N -0.403 120.016 120.400 0.031 0.000 2.025 212 K HA -0.137 4.184 4.320 0.001 0.000 0.207 212 K C 2.104 178.718 176.600 0.024 0.000 1.049 212 K CA 1.284 57.583 56.287 0.020 0.000 0.933 212 K CB -0.077 32.420 32.500 -0.005 0.000 0.714 212 K HN 0.249 nan 8.250 nan 0.000 0.438 213 A N 0.684 123.520 122.820 0.025 0.000 1.933 213 A HA -0.156 4.165 4.320 0.001 0.000 0.218 213 A C 1.971 179.576 177.584 0.035 0.000 1.175 213 A CA 1.255 53.303 52.037 0.019 0.000 0.628 213 A CB -0.754 18.250 19.000 0.008 0.000 0.814 213 A HN 0.533 nan 8.150 nan 0.000 0.444 214 F N 0.990 120.916 119.950 -0.041 0.000 2.102 214 F HA -0.032 4.495 4.527 0.001 0.000 0.298 214 F C 2.441 178.217 175.800 -0.040 0.000 1.105 214 F CA 1.332 59.306 58.000 -0.043 0.000 1.239 214 F CB -0.436 38.533 39.000 -0.052 0.000 0.991 214 F HN 0.228 nan 8.300 nan 0.000 0.474 215 A N -0.065 122.714 122.820 -0.068 0.000 1.929 215 A HA -0.104 4.216 4.320 0.001 0.000 0.216 215 A C 2.021 179.519 177.584 -0.143 0.000 1.176 215 A CA 1.609 53.562 52.037 -0.140 0.000 0.628 215 A CB -0.665 18.352 19.000 0.029 0.000 0.816 215 A HN 0.574 nan 8.150 nan 0.000 0.444 216 E N -0.467 119.684 120.200 -0.082 0.000 2.447 216 E HA 0.036 4.386 4.350 0.001 0.000 0.195 216 E C -0.278 176.296 176.600 -0.043 0.000 1.028 216 E CA 0.094 56.464 56.400 -0.051 0.000 0.876 216 E CB 0.104 29.790 29.700 -0.023 0.000 0.885 216 E HN 0.356 nan 8.360 nan 0.000 0.500 217 T N 1.169 115.678 114.554 -0.075 0.000 2.761 217 T HA 0.052 4.403 4.350 0.001 0.000 0.296 217 T C -0.421 174.249 174.700 -0.050 0.000 0.934 217 T CA -0.216 61.860 62.100 -0.041 0.000 1.091 217 T CB 0.412 69.252 68.868 -0.045 0.000 0.896 217 T HN 0.102 nan 8.240 nan 0.000 0.515 218 H N 2.729 121.762 119.070 -0.061 0.000 3.089 218 H HA 0.307 4.863 4.556 0.001 0.000 0.262 218 H C 0.440 175.743 175.328 -0.041 0.000 1.160 218 H CA 0.042 56.059 56.048 -0.053 0.000 1.482 218 H CB 0.064 29.813 29.762 -0.020 0.000 1.511 218 H HN 0.488 nan 8.280 nan 0.000 0.483 219 S N 4.720 120.208 115.700 -0.352 0.000 2.510 219 S HA 0.112 4.583 4.470 0.001 0.000 0.279 219 S C 1.040 175.509 174.600 -0.217 0.000 1.284 219 S CA -0.585 57.474 58.200 -0.235 0.000 1.059 219 S CB 0.113 63.183 63.200 -0.218 0.000 0.901 219 S HN 0.796 nan 8.310 nan 0.000 0.491 220 L N 3.842 125.015 121.223 -0.083 0.000 2.693 220 L HA 0.517 4.857 4.340 0.001 0.000 0.235 220 L C 0.497 177.401 176.870 0.057 0.000 1.127 220 L CA -0.094 54.714 54.840 -0.054 0.000 0.914 220 L CB 0.076 42.115 42.059 -0.034 0.000 1.193 220 L HN 0.743 nan 8.230 nan 0.000 0.502 221 A N -0.604 122.250 122.820 0.056 0.000 2.586 221 A HA 0.248 4.569 4.320 0.001 0.000 0.298 221 A C -0.051 177.530 177.584 -0.005 0.000 1.013 221 A CA -0.609 51.482 52.037 0.090 0.000 0.707 221 A CB 0.486 19.590 19.000 0.174 0.000 1.276 221 A HN -0.039 nan 8.150 nan 0.000 0.414 222 L N 0.356 121.538 121.223 -0.069 0.000 2.131 222 L HA -0.209 4.131 4.340 0.001 0.000 0.210 222 L C 2.442 179.316 176.870 0.007 0.000 1.092 222 L CA 2.068 56.884 54.840 -0.040 0.000 0.759 222 L CB -0.156 41.853 42.059 -0.083 0.000 0.903 222 L HN 1.047 nan 8.230 nan 0.000 0.435 223 Q N -0.735 119.071 119.800 0.009 0.000 2.061 223 Q HA -0.275 4.066 4.340 0.001 0.000 0.204 223 Q C 2.185 178.233 176.000 0.080 0.000 0.984 223 Q CA 1.656 57.484 55.803 0.042 0.000 0.846 223 Q CB -0.227 28.535 28.738 0.040 0.000 0.902 223 Q HN 0.360 nan 8.270 nan 0.000 0.421 224 Q N -0.347 119.493 119.800 0.068 0.000 2.079 224 Q HA -0.108 4.233 4.340 0.001 0.000 0.200 224 Q C 1.981 178.051 176.000 0.116 0.000 0.974 224 Q CA 1.645 57.502 55.803 0.091 0.000 0.840 224 Q CB -0.175 28.594 28.738 0.052 0.000 0.898 224 Q HN 0.410 nan 8.270 nan 0.000 0.430 225 T N 1.264 115.857 114.554 0.064 0.000 2.746 225 T HA -0.169 4.182 4.350 0.001 0.000 0.267 225 T C 1.808 176.563 174.700 0.092 0.000 1.039 225 T CA 1.629 63.763 62.100 0.056 0.000 1.142 225 T CB -0.214 68.675 68.868 0.034 0.000 0.866 225 T HN 0.333 nan 8.240 nan 0.000 0.444 226 M N -0.141 119.517 119.600 0.097 0.000 2.086 226 M HA -0.149 4.332 4.480 0.001 0.000 0.261 226 M C 2.139 178.487 176.300 0.079 0.000 1.067 226 M CA 1.697 57.046 55.300 0.082 0.000 1.116 226 M CB -0.297 32.345 32.600 0.069 0.000 1.348 226 M HN 0.327 nan 8.290 nan 0.000 0.407 227 Y N 1.365 121.672 120.300 0.012 0.000 2.128 227 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 227 Y C 2.156 178.062 175.900 0.009 0.000 1.154 227 Y CA 2.110 60.215 58.100 0.009 0.000 1.149 227 Y CB -0.247 38.219 38.460 0.010 0.000 0.976 227 Y HN 0.304 nan 8.280 nan 0.000 0.505 228 E N -0.056 120.163 120.200 0.031 0.000 2.153 228 E HA -0.213 4.137 4.350 0.001 0.000 0.194 228 E C 2.232 178.777 176.600 -0.092 0.000 0.988 228 E CA 1.557 57.930 56.400 -0.044 0.000 0.811 228 E CB -0.423 29.304 29.700 0.046 0.000 0.746 228 E HN 0.625 nan 8.360 nan 0.000 0.466 229 M N -0.182 119.389 119.600 -0.047 0.000 2.086 229 M HA -0.079 4.401 4.480 0.001 0.000 0.261 229 M C 2.333 178.575 176.300 -0.097 0.000 1.067 229 M CA 1.829 57.104 55.300 -0.042 0.000 1.116 229 M CB -0.442 32.163 32.600 0.008 0.000 1.348 229 M HN 0.131 nan 8.290 nan 0.000 0.407 230 G N -0.491 108.230 108.800 -0.132 0.000 2.421 230 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 230 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 230 G C 1.585 176.363 174.900 -0.204 0.000 1.143 230 G CA 0.501 45.511 45.100 -0.150 0.000 0.784 230 G HN 0.363 nan 8.290 nan 0.000 0.541 231 R N 0.441 120.748 120.500 -0.322 0.000 2.081 231 R HA 0.036 4.377 4.340 0.001 0.000 0.235 231 R C 2.837 179.042 176.300 -0.159 0.000 1.131 231 R CA 1.362 57.281 56.100 -0.301 0.000 0.960 231 R CB -0.317 29.736 30.300 -0.413 0.000 0.856 231 R HN 0.275 nan 8.270 nan 0.000 0.436 232 A N 0.191 122.933 122.820 -0.131 0.000 1.902 232 A HA -0.111 4.209 4.320 0.001 0.000 0.217 232 A C 2.227 179.764 177.584 -0.078 0.000 1.181 232 A CA 1.601 53.584 52.037 -0.089 0.000 0.623 232 A CB -0.510 18.445 19.000 -0.074 0.000 0.818 232 A HN 0.222 nan 8.150 nan 0.000 0.443 233 V N 0.547 120.408 119.914 -0.088 0.000 2.270 233 V HA -0.230 3.891 4.120 0.001 0.000 0.245 233 V C 2.438 178.525 176.094 -0.012 0.000 1.043 233 V CA 1.769 64.032 62.300 -0.062 0.000 1.014 233 V CB -0.642 31.079 31.823 -0.169 0.000 0.645 233 V HN 0.511 nan 8.190 nan 0.000 0.447 234 I N 0.188 120.732 120.570 -0.044 0.000 2.286 234 I HA -0.211 3.959 4.170 0.001 0.000 0.248 234 I C 2.487 178.595 176.117 -0.015 0.000 1.115 234 I CA 1.635 62.927 61.300 -0.014 0.000 1.392 234 I CB -1.249 36.734 38.000 -0.027 0.000 1.065 234 I HN 0.489 nan 8.210 nan 0.000 0.418 235 E N 0.010 120.184 120.200 -0.044 0.000 2.208 235 E HA -0.124 4.227 4.350 0.001 0.000 0.193 235 E C 1.961 178.514 176.600 -0.078 0.000 0.988 235 E CA 1.409 57.779 56.400 -0.049 0.000 0.828 235 E CB 0.008 29.676 29.700 -0.054 0.000 0.763 235 E HN 0.447 nan 8.360 nan 0.000 0.478 236 T N -0.625 113.860 114.554 -0.115 0.000 3.009 236 T HA -0.005 4.346 4.350 0.001 0.000 0.258 236 T C 0.002 174.439 174.700 -0.437 0.000 1.063 236 T CA 0.658 62.597 62.100 -0.269 0.000 1.139 236 T CB 0.020 68.689 68.868 -0.331 0.000 0.890 236 T HN 0.127 nan 8.240 nan 0.000 0.471 237 H N 0.511 119.553 119.070 -0.048 0.000 2.685 237 H HA 0.304 4.860 4.556 0.001 0.000 0.307 237 H C -2.033 173.303 175.328 0.013 0.000 1.017 237 H CA -2.001 54.036 56.048 -0.018 0.000 1.237 237 H CB 1.647 31.395 29.762 -0.023 0.000 1.409 237 H HN -0.046 nan 8.280 nan 0.000 0.488 238 P HA -0.185 nan 4.420 nan 0.000 0.218 238 P C 1.271 178.641 177.300 0.117 0.000 1.149 238 P CA 0.962 64.109 63.100 0.078 0.000 0.817 238 P CB 0.452 32.178 31.700 0.043 0.000 0.785 239 E N -0.255 120.042 120.200 0.161 0.000 2.511 239 E HA -0.040 4.310 4.350 0.001 0.000 0.196 239 E C 0.337 177.119 176.600 0.304 0.000 1.066 239 E CA 0.406 56.925 56.400 0.198 0.000 0.871 239 E CB -0.429 29.368 29.700 0.161 0.000 0.863 239 E HN 0.309 nan 8.360 nan 0.000 0.520 240 I N 1.780 122.494 120.570 0.240 0.000 2.362 240 I HA 0.113 4.283 4.170 0.001 0.000 0.289 240 I C 0.210 176.410 176.117 0.138 0.000 0.994 240 I CA -0.588 60.826 61.300 0.191 0.000 1.158 240 I CB 1.639 39.703 38.000 0.108 0.000 1.315 240 I HN -0.257 nan 8.210 nan 0.000 0.451 241 D N 3.976 124.458 120.400 0.137 0.000 2.240 241 D HA 0.019 4.660 4.640 0.001 0.000 0.206 241 D C 0.100 176.475 176.300 0.124 0.000 0.963 241 D CA 0.995 55.069 54.000 0.123 0.000 0.863 241 D CB 0.533 41.408 40.800 0.125 0.000 0.973 241 D HN 0.726 nan 8.370 nan 0.000 0.501 242 E N -0.832 119.460 120.200 0.154 0.000 2.401 242 E HA 0.418 4.768 4.350 0.001 0.000 0.280 242 E C -1.345 175.374 176.600 0.198 0.000 1.039 242 E CA -0.836 55.655 56.400 0.151 0.000 0.814 242 E CB 1.599 31.401 29.700 0.171 0.000 1.275 242 E HN -0.051 nan 8.360 nan 0.000 0.448 243 I N 0.801 121.448 120.570 0.129 0.000 2.569 243 I HA 0.433 4.604 4.170 0.001 0.000 0.290 243 I C -1.601 174.535 176.117 0.033 0.000 1.088 243 I CA -0.750 60.648 61.300 0.165 0.000 1.047 243 I CB 1.543 39.628 38.000 0.142 0.000 1.237 243 I HN 0.501 nan 8.210 nan 0.000 0.421 244 K N 8.143 128.530 120.400 -0.021 0.000 2.206 244 K HA 0.654 4.975 4.320 0.001 0.000 0.264 244 K C -1.170 175.404 176.600 -0.043 0.000 0.967 244 K CA -0.640 55.548 56.287 -0.166 0.000 0.844 244 K CB 2.147 34.348 32.500 -0.499 0.000 1.099 244 K HN 0.569 nan 8.250 nan 0.000 0.441 245 M N 0.989 120.564 119.600 -0.042 0.000 2.464 245 M HA 0.242 4.722 4.480 0.001 0.000 0.308 245 M C -0.727 175.561 176.300 -0.020 0.000 1.127 245 M CA -0.667 54.630 55.300 -0.005 0.000 0.913 245 M CB 2.460 35.066 32.600 0.010 0.000 1.689 245 M HN 0.412 nan 8.290 nan 0.000 0.445 246 S N 3.806 119.500 115.700 -0.009 0.000 2.774 246 S HA 0.665 5.136 4.470 0.001 0.000 0.297 246 S C -1.408 173.185 174.600 -0.011 0.000 1.143 246 S CA -0.654 57.541 58.200 -0.008 0.000 1.090 246 S CB 0.370 63.569 63.200 -0.002 0.000 1.019 246 S HN 0.660 nan 8.310 nan 0.000 0.482 247 L N 7.153 128.369 121.223 -0.012 0.000 2.316 247 L HA 0.543 4.883 4.340 0.001 0.000 0.280 247 L C -2.263 174.592 176.870 -0.025 0.000 1.006 247 L CA -2.057 52.764 54.840 -0.031 0.000 0.836 247 L CB 2.074 44.116 42.059 -0.028 0.000 1.221 247 L HN 0.444 nan 8.230 nan 0.000 0.418 248 P HA 0.081 nan 4.420 nan 0.000 0.278 248 P C -1.013 176.238 177.300 -0.082 0.000 1.238 248 P CA -0.523 62.577 63.100 0.000 0.000 0.794 248 P CB 1.326 32.955 31.700 -0.117 0.000 0.955 249 N N 2.651 121.285 118.700 -0.109 0.000 2.558 249 N HA 0.077 4.818 4.740 0.001 0.000 0.233 249 N C -0.495 174.762 175.510 -0.422 0.000 1.038 249 N CA -0.192 52.696 53.050 -0.270 0.000 0.934 249 N CB -0.031 38.248 38.487 -0.346 0.000 1.175 249 N HN 0.170 nan 8.380 nan 0.000 0.512 250 K N 3.221 123.455 120.400 -0.275 0.000 2.220 250 K HA 0.084 4.404 4.320 0.001 0.000 0.283 250 K C -0.436 176.056 176.600 -0.180 0.000 1.098 250 K CA -0.413 55.745 56.287 -0.215 0.000 0.928 250 K CB 0.040 32.469 32.500 -0.118 0.000 1.214 250 K HN 0.551 nan 8.250 nan 0.000 0.442 251 H N 1.744 120.717 119.070 -0.161 0.000 3.070 251 H HA -0.024 4.533 4.556 0.001 0.000 0.313 251 H C -0.438 174.580 175.328 -0.518 0.000 0.997 251 H CA 0.368 56.160 56.048 -0.426 0.000 1.438 251 H CB 0.178 29.481 29.762 -0.764 0.000 1.455 251 H HN 0.381 nan 8.280 nan 0.000 0.575 252 H N 3.407 122.255 119.070 -0.371 0.000 2.725 252 H HA 0.178 4.734 4.556 0.001 0.000 0.283 252 H C -0.818 174.510 175.328 -0.000 0.000 1.110 252 H CA -0.639 55.301 56.048 -0.180 0.000 1.289 252 H CB -0.147 29.473 29.762 -0.236 0.000 1.400 252 H HN 0.464 nan 8.280 nan 0.000 0.493 253 F N 2.656 122.791 119.950 0.309 0.000 2.438 253 F HA 0.081 4.608 4.527 0.001 0.000 0.356 253 F C 0.471 176.474 175.800 0.337 0.000 1.099 253 F CA -0.800 57.392 58.000 0.321 0.000 1.185 253 F CB 0.436 39.595 39.000 0.266 0.000 1.115 253 F HN 0.353 nan 8.300 nan 0.000 0.526 254 L N 5.501 126.953 121.223 0.381 0.000 2.500 254 L HA 0.205 4.546 4.340 0.001 0.000 0.272 254 L C -0.306 176.592 176.870 0.046 0.000 1.149 254 L CA 0.164 54.969 54.840 -0.057 0.000 0.897 254 L CB 0.033 42.060 42.059 -0.053 0.000 1.178 254 L HN 0.344 nan 8.230 nan 0.000 0.473 255 V N 4.539 124.446 119.914 -0.012 0.000 2.637 255 V HA 0.065 4.185 4.120 0.001 0.000 0.296 255 V C 0.189 176.290 176.094 0.013 0.000 1.046 255 V CA -0.435 61.899 62.300 0.057 0.000 1.066 255 V CB 1.102 32.977 31.823 0.086 0.000 0.968 255 V HN 0.779 nan 8.190 nan 0.000 0.483 256 D N 4.130 124.534 120.400 0.007 0.000 2.365 256 D HA 0.243 4.883 4.640 0.001 0.000 0.237 256 D C 0.458 176.701 176.300 -0.095 0.000 1.190 256 D CA 0.042 54.013 54.000 -0.048 0.000 0.867 256 D CB 0.776 41.532 40.800 -0.073 0.000 1.050 256 D HN 0.448 nan 8.370 nan 0.000 0.491 257 L N 3.064 124.252 121.223 -0.059 0.000 2.693 257 L HA 0.125 4.465 4.340 0.001 0.000 0.235 257 L C 2.046 178.827 176.870 -0.150 0.000 1.127 257 L CA -0.135 54.694 54.840 -0.018 0.000 0.914 257 L CB 0.061 42.218 42.059 0.164 0.000 1.193 257 L HN 0.404 nan 8.230 nan 0.000 0.502 258 Q N 0.749 120.447 119.800 -0.171 0.000 2.135 258 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 258 Q C -0.514 175.356 176.000 -0.216 0.000 0.981 258 Q CA 1.471 57.190 55.803 -0.139 0.000 0.856 258 Q CB -0.925 27.751 28.738 -0.104 0.000 0.902 258 Q HN 0.425 nan 8.270 nan 0.000 0.425 259 P HA -0.151 nan 4.420 nan 0.000 0.221 259 P C 0.128 177.224 177.300 -0.340 0.000 1.145 259 P CA 1.197 64.029 63.100 -0.447 0.000 0.795 259 P CB -0.057 31.245 31.700 -0.663 0.000 0.775 260 F N -2.470 117.475 119.950 -0.008 0.000 2.641 260 F HA 0.392 4.919 4.527 0.001 0.000 0.302 260 F C 1.535 177.333 175.800 -0.004 0.000 1.098 260 F CA -0.127 57.869 58.000 -0.007 0.000 1.318 260 F CB -0.307 38.688 39.000 -0.007 0.000 1.035 260 F HN -0.099 nan 8.300 nan 0.000 0.551 261 G N 1.195 110.041 108.800 0.077 0.000 2.176 261 G HA2 -0.257 3.703 3.960 0.001 0.000 0.252 261 G HA3 -0.257 3.703 3.960 0.001 0.000 0.252 261 G C -0.232 174.703 174.900 0.057 0.000 1.024 261 G CA -0.153 44.979 45.100 0.053 0.000 0.755 261 G HN 0.452 nan 8.290 nan 0.000 0.507 262 Q N -0.063 119.776 119.800 0.065 0.000 2.433 262 Q HA 0.567 4.907 4.340 0.001 0.000 0.279 262 Q C -0.530 175.488 176.000 0.030 0.000 1.105 262 Q CA -0.831 55.007 55.803 0.059 0.000 0.815 262 Q CB 1.893 30.688 28.738 0.096 0.000 1.403 262 Q HN 0.407 nan 8.270 nan 0.000 0.435 263 D N 0.046 120.460 120.400 0.024 0.000 2.478 263 D HA 0.255 4.896 4.640 0.001 0.000 0.263 263 D C -0.603 175.703 176.300 0.009 0.000 1.153 263 D CA -0.574 53.433 54.000 0.011 0.000 1.038 263 D CB 0.866 41.672 40.800 0.011 0.000 1.120 263 D HN 0.389 nan 8.370 nan 0.000 0.564 264 N N -0.032 118.665 118.700 -0.006 0.000 2.685 264 N HA 0.207 4.947 4.740 0.001 0.000 0.252 264 N C -2.738 172.752 175.510 -0.035 0.000 1.261 264 N CA -1.351 51.681 53.050 -0.030 0.000 0.768 264 N CB 1.324 39.773 38.487 -0.063 0.000 1.304 264 N HN 0.144 nan 8.380 nan 0.000 0.536 265 P HA 0.198 nan 4.420 nan 0.000 0.231 265 P C -0.794 176.528 177.300 0.036 0.000 1.756 265 P CA 0.012 63.123 63.100 0.019 0.000 0.990 265 P CB -0.528 31.191 31.700 0.031 0.000 1.973 266 N N 1.006 119.708 118.700 0.003 0.000 2.740 266 N HA -0.157 4.583 4.740 0.001 0.000 0.248 266 N C 0.474 176.085 175.510 0.168 0.000 1.062 266 N CA 0.925 54.028 53.050 0.087 0.000 0.704 266 N CB -1.315 37.297 38.487 0.207 0.000 0.968 266 N HN 0.545 nan 8.380 nan 0.000 0.547 267 E N -0.844 119.335 120.200 -0.035 0.000 2.354 267 E HA 0.140 4.490 4.350 0.001 0.000 0.203 267 E C 0.039 176.690 176.600 0.085 0.000 0.841 267 E CA 0.279 56.752 56.400 0.121 0.000 1.046 267 E CB 0.770 30.515 29.700 0.074 0.000 1.040 267 E HN 0.058 nan 8.360 nan 0.000 0.504 268 V N 2.598 122.383 119.914 -0.217 0.000 2.347 268 V HA 0.331 4.452 4.120 0.001 0.000 0.280 268 V C -0.881 175.031 176.094 -0.303 0.000 1.021 268 V CA -0.313 61.930 62.300 -0.095 0.000 0.847 268 V CB 0.322 32.132 31.823 -0.021 0.000 0.990 268 V HN 0.041 nan 8.190 nan 0.000 0.444 269 F N 3.290 123.342 119.950 0.171 0.000 2.593 269 F HA 0.527 5.054 4.527 0.001 0.000 0.320 269 F C -0.428 175.521 175.800 0.249 0.000 1.060 269 F CA -1.149 56.980 58.000 0.216 0.000 0.940 269 F CB 1.737 40.871 39.000 0.222 0.000 1.268 269 F HN 0.493 nan 8.300 nan 0.000 0.475 270 Y N 1.448 121.952 120.300 0.341 0.000 2.342 270 Y HA 0.722 5.273 4.550 0.001 0.000 0.338 270 Y C -0.682 175.305 175.900 0.145 0.000 0.965 270 Y CA -1.149 57.085 58.100 0.224 0.000 1.159 270 Y CB 0.993 39.594 38.460 0.235 0.000 1.157 270 Y HN 0.734 nan 8.280 nan 0.000 0.486 271 A N 5.978 128.623 122.820 -0.292 0.000 2.527 271 A HA 0.652 4.972 4.320 0.001 0.000 0.313 271 A C 0.078 177.239 177.584 -0.706 0.000 1.410 271 A CA -0.103 51.535 52.037 -0.666 0.000 1.060 271 A CB -0.791 17.897 19.000 -0.521 0.000 1.137 271 A HN 0.967 nan 8.150 nan 0.000 0.542 272 A N 2.382 124.730 122.820 -0.787 0.000 2.371 272 A HA 0.454 4.775 4.320 0.001 0.000 0.257 272 A C 0.554 178.049 177.584 -0.147 0.000 1.089 272 A CA -0.308 51.436 52.037 -0.487 0.000 0.794 272 A CB 0.243 19.205 19.000 -0.064 0.000 1.029 272 A HN 0.754 nan 8.150 nan 0.000 0.488 273 D N 0.611 121.008 120.400 -0.005 0.000 2.232 273 D HA 0.089 4.729 4.640 0.001 0.000 0.220 273 D C 0.460 176.849 176.300 0.148 0.000 0.982 273 D CA 1.197 55.221 54.000 0.039 0.000 0.892 273 D CB 0.115 40.953 40.800 0.062 0.000 1.040 273 D HN 0.613 nan 8.370 nan 0.000 0.463 274 R N 0.488 121.103 120.500 0.191 0.000 2.771 274 R HA 0.470 4.811 4.340 0.001 0.000 0.274 274 R C -2.181 174.230 176.300 0.186 0.000 0.987 274 R CA -1.276 54.973 56.100 0.248 0.000 0.908 274 R CB 2.114 32.534 30.300 0.201 0.000 1.213 274 R HN 0.074 nan 8.270 nan 0.000 0.468 275 P HA 0.266 nan 4.420 nan 0.000 0.279 275 P C -1.463 175.978 177.300 0.236 0.000 1.282 275 P CA -0.280 62.871 63.100 0.084 0.000 0.788 275 P CB 0.523 32.216 31.700 -0.012 0.000 1.139 276 Y N -3.916 116.452 120.300 0.113 0.000 2.571 276 Y HA 0.656 5.207 4.550 0.001 0.000 0.341 276 Y C 0.007 175.915 175.900 0.013 0.000 1.076 276 Y CA -1.489 56.643 58.100 0.052 0.000 1.029 276 Y CB 0.492 38.914 38.460 -0.064 0.000 1.308 276 Y HN 0.546 nan 8.280 nan 0.000 0.461 277 G N 1.297 110.116 108.800 0.031 0.000 2.503 277 G HA2 0.449 4.410 3.960 0.001 0.000 0.257 277 G HA3 0.449 4.410 3.960 0.001 0.000 0.257 277 G C -1.752 173.171 174.900 0.038 0.000 1.214 277 G CA -0.522 44.567 45.100 -0.019 0.000 0.839 277 G HN 0.736 nan 8.290 nan 0.000 0.559 278 L N 1.821 123.043 121.223 -0.002 0.000 2.457 278 L HA 0.555 4.896 4.340 0.001 0.000 0.266 278 L C -1.194 175.676 176.870 0.000 0.000 0.979 278 L CA -0.725 54.141 54.840 0.043 0.000 0.857 278 L CB 1.486 43.574 42.059 0.048 0.000 1.213 278 L HN 0.307 nan 8.230 nan 0.000 0.418 279 I N 4.326 124.892 120.570 -0.006 0.000 2.339 279 I HA 0.463 4.633 4.170 0.001 0.000 0.290 279 I C -0.203 175.910 176.117 -0.006 0.000 0.994 279 I CA -0.046 61.246 61.300 -0.014 0.000 1.191 279 I CB 1.506 39.490 38.000 -0.026 0.000 1.343 279 I HN 0.554 nan 8.210 nan 0.000 0.458 280 E N 5.252 125.447 120.200 -0.008 0.000 2.317 280 E HA 0.920 5.270 4.350 0.001 0.000 0.270 280 E C -1.185 175.404 176.600 -0.019 0.000 0.885 280 E CA -1.219 55.171 56.400 -0.017 0.000 0.760 280 E CB 2.698 32.383 29.700 -0.025 0.000 1.227 280 E HN 0.596 nan 8.360 nan 0.000 0.434 281 A N 1.312 124.115 122.820 -0.028 0.000 2.597 281 A HA 0.610 4.930 4.320 0.001 0.000 0.292 281 A C -1.178 176.375 177.584 -0.053 0.000 1.057 281 A CA -0.754 51.269 52.037 -0.023 0.000 0.674 281 A CB 1.970 20.986 19.000 0.026 0.000 1.278 281 A HN 0.395 nan 8.150 nan 0.000 0.416 282 T N 1.479 115.999 114.554 -0.057 0.000 2.770 282 T HA 0.570 4.920 4.350 0.001 0.000 0.283 282 T C -0.712 173.981 174.700 -0.011 0.000 0.988 282 T CA 0.046 62.097 62.100 -0.082 0.000 0.957 282 T CB 0.286 69.072 68.868 -0.137 0.000 0.930 282 T HN 0.387 nan 8.240 nan 0.000 0.443 283 I N 4.595 125.160 120.570 -0.009 0.000 2.339 283 I HA 0.358 4.529 4.170 0.001 0.000 0.290 283 I C 0.310 176.432 176.117 0.009 0.000 0.994 283 I CA -0.309 60.991 61.300 -0.001 0.000 1.191 283 I CB 1.328 39.279 38.000 -0.083 0.000 1.343 283 I HN 0.610 nan 8.210 nan 0.000 0.458 284 Q N 5.375 125.194 119.800 0.033 0.000 2.528 284 Q HA 0.635 4.975 4.340 0.001 0.000 0.289 284 Q C -0.642 175.388 176.000 0.049 0.000 1.091 284 Q CA -1.235 54.598 55.803 0.050 0.000 0.797 284 Q CB 1.893 30.671 28.738 0.067 0.000 1.466 284 Q HN 0.485 nan 8.270 nan 0.000 0.436 285 R N 0.991 121.527 120.500 0.059 0.000 2.438 285 R HA 0.062 4.402 4.340 0.001 0.000 0.287 285 R C -0.327 176.007 176.300 0.058 0.000 1.077 285 R CA -0.125 56.007 56.100 0.054 0.000 1.034 285 R CB 0.836 31.173 30.300 0.062 0.000 0.993 285 R HN 0.784 nan 8.270 nan 0.000 0.459 286 E N 2.802 123.033 120.200 0.052 0.000 2.585 286 E HA -0.050 4.300 4.350 0.001 0.000 0.252 286 E C 0.261 176.892 176.600 0.052 0.000 0.981 286 E CA 1.196 57.627 56.400 0.051 0.000 0.943 286 E CB 0.153 29.880 29.700 0.045 0.000 0.923 286 E HN 0.891 nan 8.360 nan 0.000 0.486 287 G N 3.282 112.115 108.800 0.054 0.000 2.132 287 G HA2 -0.275 3.686 3.960 0.001 0.000 0.234 287 G HA3 -0.275 3.686 3.960 0.001 0.000 0.234 287 G C 0.013 174.952 174.900 0.065 0.000 0.989 287 G CA 0.297 45.429 45.100 0.054 0.000 0.676 287 G HN 0.821 nan 8.290 nan 0.000 0.522 288 S N -0.930 114.815 115.700 0.076 0.000 2.690 288 S HA 0.748 5.219 4.470 0.001 0.000 0.291 288 S C 0.455 175.119 174.600 0.107 0.000 1.138 288 S CA -0.396 57.861 58.200 0.095 0.000 1.013 288 S CB 2.042 65.305 63.200 0.105 0.000 1.053 288 S HN 0.697 nan 8.310 nan 0.000 0.539 289 R N -0.002 120.579 120.500 0.134 0.000 2.697 289 R HA 0.210 4.550 4.340 0.001 0.000 0.265 289 R C 1.198 177.590 176.300 0.154 0.000 1.009 289 R CA 0.670 56.859 56.100 0.149 0.000 1.099 289 R CB 0.021 30.444 30.300 0.204 0.000 0.965 289 R HN 0.882 nan 8.270 nan 0.000 0.428 290 A N 3.405 126.301 122.820 0.126 0.000 1.887 290 A HA 0.024 4.344 4.320 0.001 0.000 0.212 290 A C 0.030 177.696 177.584 0.138 0.000 1.198 290 A CA 0.955 53.056 52.037 0.108 0.000 0.628 290 A CB 0.356 19.400 19.000 0.073 0.000 0.847 290 A HN 0.749 nan 8.150 nan 0.000 0.449 291 D N -0.453 120.042 120.400 0.158 0.000 2.443 291 D HA 0.245 4.886 4.640 0.001 0.000 0.281 291 D C -1.083 175.361 176.300 0.240 0.000 1.210 291 D CA -0.222 53.898 54.000 0.200 0.000 0.875 291 D CB 0.223 41.095 40.800 0.121 0.000 1.125 291 D HN 0.498 nan 8.370 nan 0.000 0.503 292 H N 1.277 120.517 119.070 0.283 0.000 2.815 292 H HA 0.089 4.645 4.556 0.001 0.000 0.350 292 H C -1.383 174.011 175.328 0.110 0.000 1.080 292 H CA -0.710 55.432 56.048 0.158 0.000 1.433 292 H CB 1.233 31.049 29.762 0.089 0.000 1.432 292 H HN 0.019 nan 8.280 nan 0.000 0.592 293 P HA -0.154 nan 4.420 nan 0.000 0.219 293 P C 1.516 178.853 177.300 0.061 0.000 1.146 293 P CA 1.049 64.134 63.100 -0.026 0.000 0.808 293 P CB 0.101 31.724 31.700 -0.129 0.000 0.779 294 I N -2.107 118.552 120.570 0.148 0.000 2.567 294 I HA -0.163 4.008 4.170 0.001 0.000 0.257 294 I C 1.072 177.071 176.117 -0.196 0.000 1.184 294 I CA 1.175 62.414 61.300 -0.101 0.000 1.451 294 I CB -0.132 37.681 38.000 -0.312 0.000 1.089 294 I HN 0.006 nan 8.210 nan 0.000 0.441 295 W N 0.139 121.497 121.300 0.097 0.000 3.256 295 W HA 0.120 4.781 4.660 0.001 0.000 0.269 295 W C 1.308 177.844 176.519 0.028 0.000 1.310 295 W CA -0.556 56.816 57.345 0.046 0.000 1.673 295 W CB 0.057 29.549 29.460 0.053 0.000 1.115 295 W HN -0.040 nan 8.180 nan 0.000 0.686 296 S N -0.571 115.248 115.700 0.198 0.000 2.798 296 S HA 0.643 5.114 4.470 0.001 0.000 0.312 296 S C 0.224 174.858 174.600 0.056 0.000 1.122 296 S CA -0.425 57.846 58.200 0.117 0.000 0.949 296 S CB 0.544 63.800 63.200 0.093 0.000 1.235 296 S HN 0.156 nan 8.310 nan 0.000 0.552 297 N N 0.000 118.720 118.700 0.034 0.000 1.763 297 N HA 0.000 4.740 4.740 0.001 0.000 0.220 297 N CA 0.000 53.053 53.050 0.005 0.000 0.885 297 N CB 0.000 38.489 38.487 0.004 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667