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 262l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGRNTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.716 176.300 -0.973 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.858 0.000 0.988 1 M CB 0.000 31.911 32.600 -1.148 0.000 1.302 2 N N -0.083 118.090 118.700 -0.879 0.000 3.179 2 N HA 0.381 5.121 4.740 -0.001 0.000 0.250 2 N C -0.198 175.111 175.510 -0.336 0.000 1.507 2 N CA -0.327 52.429 53.050 -0.491 0.000 0.883 2 N CB 0.403 38.823 38.487 -0.111 0.000 1.435 2 N HN 0.825 nan 8.380 nan 0.000 0.532 3 I N -0.119 120.380 120.570 -0.118 0.000 2.151 3 I HA -0.106 4.063 4.170 -0.001 0.000 0.243 3 I C 1.249 177.200 176.117 -0.277 0.000 1.080 3 I CA 1.642 62.817 61.300 -0.208 0.000 1.339 3 I CB -0.451 37.385 38.000 -0.275 0.000 1.039 3 I HN 0.590 nan 8.210 nan 0.000 0.409 4 F N 1.096 121.012 119.950 -0.057 0.000 2.095 4 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 4 F C 2.553 178.471 175.800 0.196 0.000 1.104 4 F CA 2.025 60.081 58.000 0.094 0.000 1.232 4 F CB -0.920 38.102 39.000 0.036 0.000 0.987 4 F HN 0.138 nan 8.300 nan 0.000 0.475 5 E N -0.142 120.147 120.200 0.147 0.000 2.038 5 E HA -0.290 4.060 4.350 -0.001 0.000 0.195 5 E C 2.304 178.849 176.600 -0.091 0.000 1.000 5 E CA 1.526 57.914 56.400 -0.020 0.000 0.803 5 E CB -0.442 29.158 29.700 -0.168 0.000 0.750 5 E HN 0.407 nan 8.360 nan 0.000 0.448 6 M N 0.589 120.057 119.600 -0.219 0.000 2.088 6 M HA -0.242 4.237 4.480 -0.001 0.000 0.256 6 M C 2.244 178.496 176.300 -0.081 0.000 1.071 6 M CA 1.633 56.746 55.300 -0.312 0.000 1.097 6 M CB -0.087 32.294 32.600 -0.365 0.000 1.315 6 M HN 0.106 nan 8.290 nan 0.000 0.406 7 L N -0.864 120.321 121.223 -0.064 0.000 2.313 7 L HA -0.137 4.202 4.340 -0.001 0.000 0.214 7 L C 2.474 179.249 176.870 -0.159 0.000 1.119 7 L CA 0.498 55.281 54.840 -0.094 0.000 0.809 7 L CB -0.417 41.514 42.059 -0.214 0.000 0.933 7 L HN 0.273 nan 8.230 nan 0.000 0.449 8 R N 0.940 121.348 120.500 -0.152 0.000 2.075 8 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 8 R C 1.919 178.134 176.300 -0.142 0.000 1.126 8 R CA 1.681 57.608 56.100 -0.290 0.000 0.963 8 R CB -0.573 29.609 30.300 -0.198 0.000 0.858 8 R HN 0.244 nan 8.270 nan 0.000 0.435 9 I N 0.766 121.309 120.570 -0.046 0.000 2.094 9 I HA -0.262 3.907 4.170 -0.001 0.000 0.234 9 I C 1.557 177.690 176.117 0.027 0.000 1.063 9 I CA 1.779 63.090 61.300 0.019 0.000 1.328 9 I CB -0.552 37.528 38.000 0.134 0.000 1.058 9 I HN 0.178 nan 8.210 nan 0.000 0.400 10 D N 0.824 121.281 120.400 0.094 0.000 2.203 10 D HA -0.198 4.441 4.640 -0.001 0.000 0.199 10 D C 1.812 178.127 176.300 0.025 0.000 0.997 10 D CA 1.325 55.372 54.000 0.077 0.000 0.863 10 D CB -0.279 40.607 40.800 0.142 0.000 0.928 10 D HN 0.474 nan 8.370 nan 0.000 0.458 11 E N -0.102 120.087 120.200 -0.019 0.000 2.489 11 E HA 0.268 4.618 4.350 -0.001 0.000 0.204 11 E C 1.396 177.969 176.600 -0.046 0.000 1.006 11 E CA 0.377 56.777 56.400 -0.000 0.000 0.936 11 E CB 0.654 30.379 29.700 0.041 0.000 1.002 11 E HN 0.191 nan 8.360 nan 0.000 0.488 12 G N 2.226 110.976 108.800 -0.084 0.000 2.740 12 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.250 12 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.250 12 G C -0.529 174.299 174.900 -0.119 0.000 1.358 12 G CA 0.119 45.160 45.100 -0.099 0.000 0.897 12 G HN 0.273 nan 8.290 nan 0.000 0.567 13 L N -0.139 121.020 121.223 -0.106 0.000 2.441 13 L HA 0.794 5.133 4.340 -0.001 0.000 0.270 13 L C -0.044 176.785 176.870 -0.069 0.000 0.973 13 L CA -0.783 54.002 54.840 -0.092 0.000 0.842 13 L CB 1.549 43.548 42.059 -0.099 0.000 1.239 13 L HN 0.745 nan 8.230 nan 0.000 0.406 14 R N 5.956 126.433 120.500 -0.039 0.000 2.393 14 R HA 0.421 4.761 4.340 -0.001 0.000 0.315 14 R C -0.122 176.189 176.300 0.019 0.000 0.952 14 R CA -0.661 55.426 56.100 -0.022 0.000 0.842 14 R CB 1.688 31.971 30.300 -0.028 0.000 1.163 14 R HN 0.788 nan 8.270 nan 0.000 0.450 15 L N 1.181 122.414 121.223 0.016 0.000 2.592 15 L HA 0.122 4.462 4.340 -0.001 0.000 0.227 15 L C 0.432 177.328 176.870 0.044 0.000 1.127 15 L CA 0.407 55.262 54.840 0.026 0.000 0.884 15 L CB -0.214 41.853 42.059 0.013 0.000 1.065 15 L HN 0.412 nan 8.230 nan 0.000 0.457 16 K N 0.373 120.812 120.400 0.065 0.000 2.435 16 K HA 0.448 4.768 4.320 -0.001 0.000 0.251 16 K C -0.690 175.995 176.600 0.142 0.000 0.954 16 K CA -0.569 55.773 56.287 0.090 0.000 0.820 16 K CB 1.434 33.987 32.500 0.089 0.000 1.292 16 K HN -0.144 nan 8.250 nan 0.000 0.436 17 I N 3.654 124.312 120.570 0.147 0.000 2.683 17 I HA 0.045 4.215 4.170 -0.001 0.000 0.286 17 I C -0.536 175.751 176.117 0.284 0.000 1.175 17 I CA 0.280 61.700 61.300 0.200 0.000 1.429 17 I CB 0.178 38.272 38.000 0.156 0.000 1.371 17 I HN 0.517 nan 8.210 nan 0.000 0.569 18 Y N 6.994 127.388 120.300 0.158 0.000 2.429 18 Y HA 0.437 4.987 4.550 -0.000 0.000 0.342 18 Y C -0.312 175.678 175.900 0.149 0.000 1.004 18 Y CA -1.452 56.728 58.100 0.134 0.000 1.075 18 Y CB 1.296 39.818 38.460 0.104 0.000 1.214 18 Y HN 0.496 nan 8.280 nan 0.000 0.455 19 K N 4.238 124.372 120.400 -0.442 0.000 2.292 19 K HA 0.310 4.630 4.320 -0.001 0.000 0.270 19 K C -1.034 175.226 176.600 -0.567 0.000 1.062 19 K CA -0.510 55.500 56.287 -0.462 0.000 0.916 19 K CB 0.923 33.168 32.500 -0.424 0.000 1.166 19 K HN 0.541 nan 8.250 nan 0.000 0.458 20 D N 2.140 122.383 120.400 -0.262 0.000 2.388 20 D HA 0.157 4.796 4.640 -0.001 0.000 0.254 20 D C -0.152 176.050 176.300 -0.164 0.000 1.111 20 D CA -0.601 53.314 54.000 -0.142 0.000 0.993 20 D CB 1.614 42.473 40.800 0.098 0.000 1.118 20 D HN 0.575 nan 8.370 nan 0.000 0.502 21 T N 0.666 115.129 114.554 -0.152 0.000 3.129 21 T HA 0.021 4.370 4.350 -0.001 0.000 0.251 21 T C 0.960 175.588 174.700 -0.119 0.000 1.117 21 T CA 0.300 62.322 62.100 -0.130 0.000 1.034 21 T CB 0.011 68.817 68.868 -0.103 0.000 0.968 21 T HN 0.442 nan 8.240 nan 0.000 0.526 22 E N 0.931 121.029 120.200 -0.171 0.000 2.502 22 E HA 0.236 4.586 4.350 -0.001 0.000 0.194 22 E C 1.165 177.798 176.600 0.056 0.000 1.062 22 E CA -0.130 56.184 56.400 -0.144 0.000 0.867 22 E CB 0.028 29.425 29.700 -0.504 0.000 0.888 22 E HN 0.446 nan 8.360 nan 0.000 0.510 23 G N 1.336 110.176 108.800 0.066 0.000 2.289 23 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 23 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 23 G C -0.631 174.396 174.900 0.211 0.000 1.089 23 G CA -0.080 45.078 45.100 0.096 0.000 0.939 23 G HN 0.159 nan 8.290 nan 0.000 0.499 24 Y N -1.236 118.979 120.300 -0.141 0.000 2.587 24 Y HA 0.771 5.321 4.550 -0.001 0.000 0.337 24 Y C -0.136 175.578 175.900 -0.310 0.000 1.065 24 Y CA -2.038 55.993 58.100 -0.116 0.000 1.126 24 Y CB 1.838 40.267 38.460 -0.053 0.000 1.279 24 Y HN 0.205 nan 8.280 nan 0.000 0.489 25 Y N 0.325 120.671 120.300 0.078 0.000 2.274 25 Y HA 0.383 4.932 4.550 -0.001 0.000 0.323 25 Y C -0.426 175.492 175.900 0.031 0.000 1.171 25 Y CA -0.874 57.257 58.100 0.050 0.000 1.163 25 Y CB 1.767 40.234 38.460 0.012 0.000 1.183 25 Y HN 0.445 nan 8.280 nan 0.000 0.424 26 T N 4.420 119.145 114.554 0.285 0.000 2.907 26 T HA 0.804 5.154 4.350 -0.001 0.000 0.290 26 T C -1.308 173.558 174.700 0.276 0.000 1.066 26 T CA -0.693 61.555 62.100 0.247 0.000 1.012 26 T CB 2.155 71.219 68.868 0.326 0.000 1.184 26 T HN 0.501 nan 8.240 nan 0.000 0.522 27 I N -0.776 119.939 120.570 0.242 0.000 2.961 27 I HA 0.471 4.641 4.170 -0.001 0.000 0.303 27 I C 0.458 176.684 176.117 0.182 0.000 1.505 27 I CA 0.243 61.661 61.300 0.197 0.000 0.964 27 I CB 1.470 39.572 38.000 0.170 0.000 1.348 27 I HN 0.892 nan 8.210 nan 0.000 0.508 28 G N 4.742 113.610 108.800 0.112 0.000 2.561 28 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.289 28 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.289 28 G C -0.181 174.751 174.900 0.053 0.000 1.169 28 G CA 0.316 45.464 45.100 0.080 0.000 0.980 28 G HN 0.692 nan 8.290 nan 0.000 0.550 29 I N 2.794 123.401 120.570 0.061 0.000 2.317 29 I HA 0.454 4.624 4.170 -0.001 0.000 0.286 29 I C 1.437 177.672 176.117 0.197 0.000 1.119 29 I CA 0.641 61.911 61.300 -0.050 0.000 1.228 29 I CB 0.236 37.954 38.000 -0.471 0.000 1.476 29 I HN 1.721 nan 8.210 nan 0.000 0.514 30 G N 3.502 112.432 108.800 0.216 0.000 2.283 30 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.280 30 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.280 30 G C 0.124 175.234 174.900 0.350 0.000 1.029 30 G CA 0.213 45.524 45.100 0.352 0.000 0.840 30 G HN 0.771 nan 8.290 nan 0.000 0.505 31 H N -0.324 118.863 119.070 0.195 0.000 2.620 31 H HA 0.554 5.110 4.556 -0.001 0.000 0.313 31 H C 0.308 175.660 175.328 0.039 0.000 1.075 31 H CA -0.942 55.170 56.048 0.107 0.000 1.397 31 H CB 0.498 30.325 29.762 0.107 0.000 1.446 31 H HN 0.056 nan 8.280 nan 0.000 0.493 32 L N 6.946 127.831 121.223 -0.564 0.000 2.305 32 L HA 0.206 4.546 4.340 -0.001 0.000 0.281 32 L C -0.123 176.545 176.870 -0.337 0.000 1.085 32 L CA 0.337 54.912 54.840 -0.441 0.000 0.813 32 L CB 0.507 42.269 42.059 -0.495 0.000 1.157 32 L HN 0.788 nan 8.230 nan 0.000 0.436 33 L N 0.850 122.003 121.223 -0.117 0.000 2.801 33 L HA 0.442 4.782 4.340 -0.001 0.000 0.221 33 L C 0.532 177.405 176.870 0.004 0.000 1.895 33 L CA -0.707 54.131 54.840 -0.003 0.000 2.760 33 L CB -0.179 41.931 42.059 0.085 0.000 2.629 33 L HN 0.298 nan 8.230 nan 0.000 0.670 34 T N 1.282 115.863 114.554 0.044 0.000 2.908 34 T HA 0.035 4.385 4.350 -0.001 0.000 0.301 34 T C -0.042 174.792 174.700 0.223 0.000 1.019 34 T CA 0.446 62.584 62.100 0.063 0.000 1.152 34 T CB 0.040 68.827 68.868 -0.136 0.000 0.966 34 T HN 0.244 nan 8.240 nan 0.000 0.540 35 K N 2.786 123.264 120.400 0.129 0.000 2.423 35 K HA 0.404 4.724 4.320 -0.001 0.000 0.234 35 K C -0.883 175.796 176.600 0.131 0.000 1.051 35 K CA -0.505 55.848 56.287 0.109 0.000 1.021 35 K CB 0.090 32.605 32.500 0.025 0.000 1.474 35 K HN 0.543 nan 8.250 nan 0.000 0.474 36 S N 3.655 119.475 115.700 0.199 0.000 2.240 36 S HA 0.460 4.930 4.470 -0.001 0.000 0.234 36 S C -3.186 171.508 174.600 0.157 0.000 0.850 36 S CA -0.844 57.448 58.200 0.153 0.000 1.015 36 S CB 1.167 64.443 63.200 0.127 0.000 1.268 36 S HN 0.432 nan 8.310 nan 0.000 0.384 37 P HA 0.691 nan 4.420 nan 0.000 0.389 37 P C -1.292 175.997 177.300 -0.018 0.000 1.412 37 P CA -0.331 62.765 63.100 -0.006 0.000 1.454 37 P CB 2.105 33.709 31.700 -0.160 0.000 2.927 38 S N 0.381 116.073 115.700 -0.014 0.000 2.843 38 S HA 0.512 4.981 4.470 -0.001 0.000 0.301 38 S C 0.986 175.575 174.600 -0.019 0.000 1.206 38 S CA -0.837 57.352 58.200 -0.019 0.000 0.875 38 S CB 0.126 63.323 63.200 -0.004 0.000 1.248 38 S HN 0.179 nan 8.310 nan 0.000 0.555 39 I N 1.422 121.983 120.570 -0.016 0.000 2.286 39 I HA -0.085 4.085 4.170 -0.001 0.000 0.248 39 I C 0.646 176.759 176.117 -0.005 0.000 1.115 39 I CA 0.808 62.100 61.300 -0.013 0.000 1.392 39 I CB -0.571 37.421 38.000 -0.012 0.000 1.065 39 I HN 0.524 nan 8.210 nan 0.000 0.418 40 N N 2.579 121.279 118.700 -0.000 0.000 3.105 40 N HA 0.123 4.863 4.740 -0.001 0.000 0.309 40 N C -0.154 175.361 175.510 0.009 0.000 1.291 40 N CA 0.186 53.239 53.050 0.004 0.000 1.153 40 N CB -0.065 38.426 38.487 0.007 0.000 1.447 40 N HN 0.183 nan 8.380 nan 0.000 0.555 41 A N 0.220 123.045 122.820 0.007 0.000 2.322 41 A HA 0.658 4.978 4.320 -0.001 0.000 0.327 41 A C 0.500 178.093 177.584 0.015 0.000 1.394 41 A CA -0.735 51.311 52.037 0.015 0.000 0.921 41 A CB 0.358 19.366 19.000 0.013 0.000 1.153 41 A HN 0.327 nan 8.150 nan 0.000 0.523 42 A N 2.417 125.247 122.820 0.017 0.000 2.386 42 A HA 0.422 4.742 4.320 -0.001 0.000 0.248 42 A C 1.155 178.750 177.584 0.019 0.000 1.082 42 A CA -0.281 51.765 52.037 0.015 0.000 0.789 42 A CB 0.266 19.274 19.000 0.013 0.000 1.025 42 A HN 0.840 nan 8.150 nan 0.000 0.490 43 K N 1.024 121.433 120.400 0.016 0.000 2.103 43 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 43 K C 2.225 178.837 176.600 0.020 0.000 1.048 43 K CA 1.737 58.036 56.287 0.019 0.000 0.930 43 K CB -0.328 32.181 32.500 0.014 0.000 0.716 43 K HN 0.840 nan 8.250 nan 0.000 0.444 44 S N 1.985 117.695 115.700 0.016 0.000 2.359 44 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 44 S C 1.928 176.539 174.600 0.019 0.000 1.035 44 S CA 1.343 59.551 58.200 0.014 0.000 1.018 44 S CB -0.457 62.750 63.200 0.012 0.000 0.876 44 S HN 0.370 nan 8.310 nan 0.000 0.448 45 E N 1.833 122.048 120.200 0.025 0.000 2.051 45 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 45 E C 2.245 178.877 176.600 0.054 0.000 0.991 45 E CA 1.330 57.751 56.400 0.035 0.000 0.799 45 E CB -0.572 29.149 29.700 0.035 0.000 0.748 45 E HN 0.492 nan 8.360 nan 0.000 0.449 46 L N 1.358 122.617 121.223 0.060 0.000 2.083 46 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 46 L C 2.081 178.995 176.870 0.073 0.000 1.083 46 L CA 0.958 55.855 54.840 0.096 0.000 0.752 46 L CB -0.394 41.710 42.059 0.076 0.000 0.899 46 L HN 0.042 nan 8.230 nan 0.000 0.433 47 D N 0.503 120.925 120.400 0.036 0.000 2.084 47 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 47 D C 2.142 178.434 176.300 -0.014 0.000 0.990 47 D CA 1.364 55.370 54.000 0.011 0.000 0.826 47 D CB -0.133 40.672 40.800 0.008 0.000 0.971 47 D HN 0.395 nan 8.370 nan 0.000 0.453 48 K N 0.821 121.217 120.400 -0.007 0.000 2.113 48 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 48 K C 2.102 178.668 176.600 -0.058 0.000 1.047 48 K CA 1.489 57.762 56.287 -0.023 0.000 0.928 48 K CB -0.234 32.262 32.500 -0.006 0.000 0.716 48 K HN 0.044 nan 8.250 nan 0.000 0.446 49 A N 1.960 124.752 122.820 -0.047 0.000 1.897 49 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 49 A C 2.227 179.504 177.584 -0.511 0.000 1.181 49 A CA 1.002 52.961 52.037 -0.131 0.000 0.620 49 A CB -0.511 18.578 19.000 0.148 0.000 0.821 49 A HN 0.268 nan 8.150 nan 0.000 0.443 50 I N 0.133 120.465 120.570 -0.397 0.000 2.142 50 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 50 I C 2.109 178.045 176.117 -0.302 0.000 1.078 50 I CA 1.290 62.320 61.300 -0.450 0.000 1.343 50 I CB -0.604 37.324 38.000 -0.120 0.000 1.046 50 I HN 0.259 nan 8.210 nan 0.000 0.405 51 N N 1.280 119.877 118.700 -0.172 0.000 2.166 51 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 51 N C 1.939 177.375 175.510 -0.124 0.000 1.019 51 N CA 1.651 54.634 53.050 -0.112 0.000 0.856 51 N CB -0.371 38.075 38.487 -0.067 0.000 0.993 51 N HN 0.398 nan 8.380 nan 0.000 0.426 52 A N 1.190 123.917 122.820 -0.154 0.000 1.877 52 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 52 A C 2.390 179.886 177.584 -0.146 0.000 1.186 52 A CA 2.022 53.983 52.037 -0.127 0.000 0.620 52 A CB -0.886 18.043 19.000 -0.118 0.000 0.822 52 A HN 0.316 nan 8.150 nan 0.000 0.443 53 A N -0.650 122.011 122.820 -0.264 0.000 1.972 53 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 53 A C 2.095 179.610 177.584 -0.116 0.000 1.169 53 A CA 2.060 53.958 52.037 -0.232 0.000 0.635 53 A CB -0.387 18.323 19.000 -0.482 0.000 0.810 53 A HN 0.530 nan 8.150 nan 0.000 0.446 54 K N -0.277 120.054 120.400 -0.116 0.000 2.057 54 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 54 K C 2.497 179.076 176.600 -0.037 0.000 1.050 54 K CA 1.336 57.589 56.287 -0.057 0.000 0.935 54 K CB -0.174 32.294 32.500 -0.053 0.000 0.715 54 K HN 0.534 nan 8.250 nan 0.000 0.439 55 S N 0.869 116.542 115.700 -0.045 0.000 2.356 55 S HA -0.179 4.291 4.470 -0.001 0.000 0.223 55 S C 1.817 176.407 174.600 -0.016 0.000 1.032 55 S CA 1.250 59.432 58.200 -0.029 0.000 1.005 55 S CB -0.209 62.972 63.200 -0.031 0.000 0.867 55 S HN 0.218 nan 8.310 nan 0.000 0.449 56 E N 0.662 120.853 120.200 -0.015 0.000 2.106 56 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 56 E C 2.088 178.701 176.600 0.022 0.000 0.984 56 E CA 0.957 57.362 56.400 0.007 0.000 0.806 56 E CB -0.491 29.218 29.700 0.014 0.000 0.750 56 E HN 0.524 nan 8.360 nan 0.000 0.458 57 L N 1.974 123.208 121.223 0.019 0.000 2.012 57 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 57 L C 1.479 178.350 176.870 0.002 0.000 1.073 57 L CA 2.015 56.868 54.840 0.021 0.000 0.748 57 L CB -0.676 41.397 42.059 0.023 0.000 0.891 57 L HN -0.105 nan 8.230 nan 0.000 0.431 58 D N -0.239 120.160 120.400 -0.002 0.000 2.123 58 D HA -0.235 4.405 4.640 -0.001 0.000 0.196 58 D C 2.155 178.453 176.300 -0.005 0.000 0.992 58 D CA 1.732 55.729 54.000 -0.005 0.000 0.833 58 D CB -0.173 40.622 40.800 -0.008 0.000 0.954 58 D HN 0.528 nan 8.370 nan 0.000 0.455 59 K N 0.746 121.145 120.400 -0.001 0.000 2.032 59 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 59 K C 2.028 178.628 176.600 0.000 0.000 1.048 59 K CA 1.675 57.963 56.287 0.001 0.000 0.927 59 K CB -0.205 32.297 32.500 0.004 0.000 0.712 59 K HN 0.045 nan 8.250 nan 0.000 0.441 60 A N 1.202 124.023 122.820 0.002 0.000 1.930 60 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 60 A C 2.126 179.692 177.584 -0.030 0.000 1.175 60 A CA 1.250 53.281 52.037 -0.010 0.000 0.627 60 A CB -0.331 18.660 19.000 -0.016 0.000 0.815 60 A HN 0.372 nan 8.150 nan 0.000 0.443 61 I N -1.500 119.053 120.570 -0.028 0.000 2.480 61 I HA 0.082 4.252 4.170 -0.001 0.000 0.251 61 I C 1.739 177.847 176.117 -0.016 0.000 1.124 61 I CA 1.588 62.872 61.300 -0.028 0.000 1.444 61 I CB -1.323 36.661 38.000 -0.026 0.000 1.098 61 I HN 0.553 nan 8.210 nan 0.000 0.428 62 G N 2.611 111.404 108.800 -0.011 0.000 2.207 62 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 62 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 62 G C 0.283 175.179 174.900 -0.006 0.000 1.053 62 G CA 0.280 45.376 45.100 -0.007 0.000 0.764 62 G HN 0.624 nan 8.290 nan 0.000 0.495 63 R N -2.205 118.291 120.500 -0.006 0.000 2.774 63 R HA 0.397 4.736 4.340 -0.001 0.000 0.279 63 R C -1.325 174.973 176.300 -0.004 0.000 1.022 63 R CA -0.924 55.173 56.100 -0.005 0.000 0.855 63 R CB -0.087 30.210 30.300 -0.004 0.000 1.279 63 R HN 0.015 nan 8.270 nan 0.000 0.485 64 N N 0.424 119.121 118.700 -0.003 0.000 2.421 64 N HA 0.121 4.861 4.740 -0.001 0.000 0.260 64 N C -0.082 175.427 175.510 -0.002 0.000 1.173 64 N CA 0.329 53.377 53.050 -0.003 0.000 0.960 64 N CB 1.254 39.740 38.487 -0.003 0.000 1.273 64 N HN 0.528 nan 8.380 nan 0.000 0.497 65 T N 1.510 116.063 114.554 -0.002 0.000 2.937 65 T HA -0.020 4.330 4.350 -0.001 0.000 0.260 65 T C 0.263 174.965 174.700 0.004 0.000 1.051 65 T CA 0.345 62.446 62.100 0.001 0.000 1.141 65 T CB -0.058 68.811 68.868 0.001 0.000 0.879 65 T HN 0.669 nan 8.240 nan 0.000 0.459 66 N N 0.349 119.050 118.700 0.002 0.000 2.754 66 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 66 N C 0.854 176.370 175.510 0.010 0.000 1.093 66 N CA 0.957 54.009 53.050 0.003 0.000 0.699 66 N CB -1.832 36.657 38.487 0.004 0.000 1.016 66 N HN 0.674 nan 8.380 nan 0.000 0.552 67 G N -2.564 106.243 108.800 0.012 0.000 2.155 67 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 67 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 67 G C -0.054 174.868 174.900 0.036 0.000 0.983 67 G CA 0.494 45.609 45.100 0.025 0.000 0.676 67 G HN 0.574 nan 8.290 nan 0.000 0.528 68 V N 1.411 121.340 119.914 0.026 0.000 2.769 68 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 68 V C 0.474 176.580 176.094 0.020 0.000 1.061 68 V CA -0.338 61.978 62.300 0.027 0.000 0.931 68 V CB 2.049 33.886 31.823 0.022 0.000 1.010 68 V HN 0.819 nan 8.190 nan 0.000 0.433 69 I N 0.352 120.934 120.570 0.021 0.000 3.095 69 I HA 0.850 5.020 4.170 -0.001 0.000 0.310 69 I C -0.103 176.020 176.117 0.011 0.000 1.196 69 I CA -0.596 60.712 61.300 0.013 0.000 0.985 69 I CB 2.630 40.636 38.000 0.010 0.000 1.250 69 I HN 0.665 nan 8.210 nan 0.000 0.446 70 T N -0.891 113.667 114.554 0.007 0.000 2.927 70 T HA 0.316 4.666 4.350 -0.001 0.000 0.281 70 T C 0.713 175.417 174.700 0.006 0.000 0.998 70 T CA -0.634 61.469 62.100 0.005 0.000 1.019 70 T CB 1.849 70.718 68.868 0.003 0.000 1.061 70 T HN 0.908 nan 8.240 nan 0.000 0.518 71 K N -0.037 120.365 120.400 0.004 0.000 2.209 71 K HA -0.149 4.171 4.320 -0.001 0.000 0.204 71 K C 1.018 177.625 176.600 0.012 0.000 1.048 71 K CA 1.384 57.674 56.287 0.004 0.000 0.940 71 K CB -0.208 32.291 32.500 -0.003 0.000 0.729 71 K HN 0.571 nan 8.250 nan 0.000 0.451 72 D N 0.913 121.318 120.400 0.009 0.000 2.123 72 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 72 D C 1.633 177.945 176.300 0.020 0.000 0.976 72 D CA 0.996 55.004 54.000 0.012 0.000 0.831 72 D CB 0.085 40.888 40.800 0.005 0.000 0.974 72 D HN 0.327 nan 8.370 nan 0.000 0.469 73 E N 0.686 120.893 120.200 0.013 0.000 2.031 73 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 73 E C 2.125 178.736 176.600 0.019 0.000 0.994 73 E CA 1.023 57.427 56.400 0.008 0.000 0.800 73 E CB -0.090 29.609 29.700 -0.002 0.000 0.752 73 E HN 0.168 nan 8.360 nan 0.000 0.447 74 A N 1.657 124.494 122.820 0.028 0.000 1.917 74 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 74 A C 1.960 179.617 177.584 0.121 0.000 1.182 74 A CA 1.824 53.892 52.037 0.052 0.000 0.633 74 A CB -0.570 18.450 19.000 0.033 0.000 0.819 74 A HN 0.209 nan 8.150 nan 0.000 0.448 75 E N -0.730 119.542 120.200 0.120 0.000 2.110 75 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 75 E C 2.072 178.788 176.600 0.194 0.000 0.988 75 E CA 1.458 57.978 56.400 0.200 0.000 0.804 75 E CB -0.114 29.659 29.700 0.122 0.000 0.745 75 E HN 0.666 nan 8.360 nan 0.000 0.458 76 K N 1.236 121.699 120.400 0.105 0.000 2.002 76 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 76 K C 1.998 178.652 176.600 0.089 0.000 1.048 76 K CA 1.059 57.388 56.287 0.070 0.000 0.930 76 K CB -0.161 32.356 32.500 0.027 0.000 0.714 76 K HN 0.040 nan 8.250 nan 0.000 0.438 77 L N -0.013 121.253 121.223 0.071 0.000 2.083 77 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 77 L C 2.352 179.375 176.870 0.255 0.000 1.083 77 L CA 1.058 55.927 54.840 0.048 0.000 0.752 77 L CB -0.482 41.484 42.059 -0.155 0.000 0.899 77 L HN 0.237 nan 8.230 nan 0.000 0.433 78 F N 1.173 121.229 119.950 0.176 0.000 2.113 78 F HA -0.179 4.348 4.527 -0.001 0.000 0.297 78 F C 2.419 178.416 175.800 0.329 0.000 1.103 78 F CA 1.440 59.618 58.000 0.296 0.000 1.248 78 F CB -0.425 38.724 39.000 0.248 0.000 0.999 78 F HN 0.057 nan 8.300 nan 0.000 0.475 79 N N 0.585 119.379 118.700 0.157 0.000 2.069 79 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 79 N C 1.867 177.436 175.510 0.099 0.000 1.031 79 N CA 1.794 54.908 53.050 0.108 0.000 0.852 79 N CB -0.495 38.033 38.487 0.069 0.000 1.018 79 N HN 0.522 nan 8.380 nan 0.000 0.423 80 Q N 0.103 119.964 119.800 0.101 0.000 2.079 80 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 80 Q C 1.158 177.209 176.000 0.086 0.000 0.974 80 Q CA 1.017 56.868 55.803 0.080 0.000 0.840 80 Q CB -0.031 28.750 28.738 0.070 0.000 0.898 80 Q HN 0.357 nan 8.270 nan 0.000 0.430 81 D N 0.173 120.660 120.400 0.145 0.000 2.117 81 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 81 D C 2.040 178.419 176.300 0.132 0.000 0.987 81 D CA 0.887 54.956 54.000 0.115 0.000 0.829 81 D CB -0.175 40.727 40.800 0.169 0.000 0.961 81 D HN 0.028 nan 8.370 nan 0.000 0.460 82 V N 1.183 121.200 119.914 0.173 0.000 2.261 82 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 82 V C 2.173 178.268 176.094 0.001 0.000 1.047 82 V CA 1.892 64.219 62.300 0.045 0.000 1.015 82 V CB -0.477 31.121 31.823 -0.374 0.000 0.642 82 V HN 0.078 nan 8.190 nan 0.000 0.446 83 D N 0.205 120.613 120.400 0.013 0.000 2.126 83 D HA -0.217 4.422 4.640 -0.001 0.000 0.190 83 D C 2.131 178.429 176.300 -0.003 0.000 1.001 83 D CA 1.870 55.880 54.000 0.016 0.000 0.841 83 D CB -0.290 40.533 40.800 0.038 0.000 0.949 83 D HN 0.392 nan 8.370 nan 0.000 0.446 84 A N 0.121 122.941 122.820 -0.001 0.000 1.978 84 A HA -0.047 4.272 4.320 -0.001 0.000 0.220 84 A C 2.282 179.841 177.584 -0.041 0.000 1.170 84 A CA 2.406 54.429 52.037 -0.022 0.000 0.636 84 A CB -0.793 18.189 19.000 -0.029 0.000 0.810 84 A HN 0.326 nan 8.150 nan 0.000 0.448 85 A N -0.835 121.968 122.820 -0.028 0.000 1.897 85 A HA 0.104 4.424 4.320 -0.001 0.000 0.215 85 A C 2.204 179.742 177.584 -0.077 0.000 1.181 85 A CA 1.489 53.510 52.037 -0.027 0.000 0.620 85 A CB -0.786 18.255 19.000 0.069 0.000 0.821 85 A HN 0.343 nan 8.150 nan 0.000 0.443 86 V N 0.244 120.105 119.914 -0.088 0.000 2.358 86 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 86 V C 2.641 178.625 176.094 -0.184 0.000 1.047 86 V CA 2.127 64.325 62.300 -0.169 0.000 1.035 86 V CB -0.804 30.960 31.823 -0.099 0.000 0.658 86 V HN 0.497 nan 8.190 nan 0.000 0.452 87 R N 0.081 120.521 120.500 -0.100 0.000 2.091 87 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 87 R C 2.434 178.682 176.300 -0.086 0.000 1.136 87 R CA 1.527 57.582 56.100 -0.075 0.000 0.959 87 R CB -0.855 29.421 30.300 -0.040 0.000 0.856 87 R HN 0.598 nan 8.270 nan 0.000 0.437 88 G N 0.855 109.603 108.800 -0.087 0.000 2.448 88 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 88 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 88 G C 1.426 176.267 174.900 -0.098 0.000 1.127 88 G CA 0.406 45.460 45.100 -0.076 0.000 0.766 88 G HN 0.185 nan 8.290 nan 0.000 0.552 89 I N 0.081 120.552 120.570 -0.165 0.000 2.286 89 I HA -0.028 4.142 4.170 -0.001 0.000 0.245 89 I C 2.445 178.451 176.117 -0.185 0.000 1.104 89 I CA 0.602 61.767 61.300 -0.225 0.000 1.397 89 I CB -0.054 37.657 38.000 -0.482 0.000 1.072 89 I HN 0.099 nan 8.210 nan 0.000 0.417 90 L N 0.491 121.602 121.223 -0.187 0.000 2.465 90 L HA -0.100 4.239 4.340 -0.001 0.000 0.224 90 L C 2.398 179.249 176.870 -0.031 0.000 1.145 90 L CA 0.694 55.486 54.840 -0.080 0.000 0.834 90 L CB -0.383 41.642 42.059 -0.057 0.000 0.944 90 L HN 0.281 nan 8.230 nan 0.000 0.451 91 R N -0.033 120.442 120.500 -0.042 0.000 2.397 91 R HA 0.060 4.399 4.340 -0.001 0.000 0.241 91 R C 0.249 176.540 176.300 -0.015 0.000 0.914 91 R CA -0.067 56.020 56.100 -0.021 0.000 1.071 91 R CB 0.270 30.556 30.300 -0.025 0.000 1.116 91 R HN 0.174 nan 8.270 nan 0.000 0.524 92 N N 0.745 119.433 118.700 -0.020 0.000 2.437 92 N HA 0.125 4.864 4.740 -0.001 0.000 0.259 92 N C 0.451 175.963 175.510 0.003 0.000 0.983 92 N CA 0.287 53.330 53.050 -0.011 0.000 0.937 92 N CB 1.931 40.406 38.487 -0.020 0.000 1.122 92 N HN 0.181 nan 8.380 nan 0.000 0.499 93 A N 4.661 127.485 122.820 0.006 0.000 1.948 93 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 93 A C 1.850 179.443 177.584 0.014 0.000 1.177 93 A CA 1.647 53.691 52.037 0.011 0.000 0.636 93 A CB -0.068 18.937 19.000 0.008 0.000 0.815 93 A HN 0.714 nan 8.150 nan 0.000 0.449 94 K N -0.180 120.228 120.400 0.013 0.000 2.044 94 K HA 0.171 4.490 4.320 -0.001 0.000 0.204 94 K C 1.746 178.360 176.600 0.023 0.000 1.049 94 K CA 1.114 57.410 56.287 0.016 0.000 0.945 94 K CB -0.441 32.069 32.500 0.017 0.000 0.724 94 K HN 0.472 nan 8.250 nan 0.000 0.440 95 L N 0.620 121.854 121.223 0.018 0.000 2.109 95 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 95 L C 2.352 179.264 176.870 0.069 0.000 1.086 95 L CA 0.783 55.638 54.840 0.026 0.000 0.760 95 L CB -0.438 41.613 42.059 -0.014 0.000 0.910 95 L HN 0.042 nan 8.230 nan 0.000 0.437 96 K N 0.613 121.048 120.400 0.058 0.000 2.001 96 K HA -0.159 4.161 4.320 -0.001 0.000 0.214 96 K C -0.186 176.505 176.600 0.151 0.000 1.050 96 K CA 1.941 58.296 56.287 0.114 0.000 0.934 96 K CB -1.462 31.080 32.500 0.070 0.000 0.718 96 K HN 0.161 nan 8.250 nan 0.000 0.443 97 P HA -0.149 nan 4.420 nan 0.000 0.216 97 P C 1.754 179.102 177.300 0.080 0.000 1.157 97 P CA 1.322 64.464 63.100 0.070 0.000 0.880 97 P CB -0.182 31.543 31.700 0.041 0.000 0.791 98 V N -1.147 118.820 119.914 0.089 0.000 2.261 98 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 98 V C 2.519 178.698 176.094 0.142 0.000 1.047 98 V CA 1.980 64.335 62.300 0.092 0.000 1.015 98 V CB -1.696 30.168 31.823 0.068 0.000 0.642 98 V HN -0.024 nan 8.190 nan 0.000 0.446 99 Y N 1.936 122.258 120.300 0.037 0.000 2.081 99 Y HA -0.309 4.240 4.550 -0.001 0.000 0.280 99 Y C 2.400 178.325 175.900 0.042 0.000 1.163 99 Y CA 2.084 60.211 58.100 0.044 0.000 1.135 99 Y CB -0.683 37.797 38.460 0.032 0.000 0.970 99 Y HN 0.362 nan 8.280 nan 0.000 0.498 100 D N -0.631 119.789 120.400 0.034 0.000 2.172 100 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 100 D C 2.376 178.629 176.300 -0.079 0.000 0.999 100 D CA 1.973 55.933 54.000 -0.067 0.000 0.856 100 D CB -0.629 40.186 40.800 0.026 0.000 0.934 100 D HN 0.525 nan 8.370 nan 0.000 0.453 101 S N -0.641 115.050 115.700 -0.016 0.000 2.501 101 S HA 0.058 4.528 4.470 -0.001 0.000 0.220 101 S C 1.113 175.734 174.600 0.034 0.000 0.997 101 S CA -0.280 57.926 58.200 0.010 0.000 0.919 101 S CB -0.127 63.095 63.200 0.037 0.000 0.778 101 S HN 0.086 nan 8.310 nan 0.000 0.523 102 L N 2.888 124.125 121.223 0.024 0.000 2.476 102 L HA 0.311 4.651 4.340 -0.001 0.000 0.255 102 L C 0.697 177.554 176.870 -0.022 0.000 1.218 102 L CA -0.672 54.205 54.840 0.061 0.000 0.819 102 L CB 0.257 42.378 42.059 0.102 0.000 1.119 102 L HN 0.407 nan 8.230 nan 0.000 0.485 103 D N 0.416 120.794 120.400 -0.036 0.000 2.451 103 D HA 0.196 4.836 4.640 -0.001 0.000 0.259 103 D C 0.710 176.952 176.300 -0.097 0.000 1.201 103 D CA -0.178 53.779 54.000 -0.072 0.000 1.028 103 D CB 1.202 41.947 40.800 -0.090 0.000 1.095 103 D HN 0.535 nan 8.370 nan 0.000 0.539 104 A N 0.304 123.075 122.820 -0.082 0.000 1.865 104 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 104 A C 2.382 179.910 177.584 -0.094 0.000 1.191 104 A CA 2.105 54.109 52.037 -0.054 0.000 0.623 104 A CB -1.097 17.908 19.000 0.007 0.000 0.826 104 A HN 0.427 nan 8.150 nan 0.000 0.444 105 V N -0.277 119.500 119.914 -0.228 0.000 2.237 105 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 105 V C 2.601 178.419 176.094 -0.461 0.000 1.046 105 V CA 2.383 64.351 62.300 -0.553 0.000 1.007 105 V CB -0.939 30.391 31.823 -0.821 0.000 0.638 105 V HN 0.525 nan 8.190 nan 0.000 0.445 106 R N -0.363 119.942 120.500 -0.326 0.000 2.103 106 R HA -0.164 4.175 4.340 -0.001 0.000 0.242 106 R C 2.563 178.851 176.300 -0.020 0.000 1.142 106 R CA 1.712 57.710 56.100 -0.169 0.000 0.960 106 R CB -0.388 29.874 30.300 -0.064 0.000 0.858 106 R HN 0.439 nan 8.270 nan 0.000 0.439 107 R N -0.187 120.310 120.500 -0.005 0.000 2.105 107 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 107 R C 2.248 178.604 176.300 0.094 0.000 1.135 107 R CA 1.415 57.581 56.100 0.110 0.000 0.967 107 R CB -0.329 29.999 30.300 0.047 0.000 0.861 107 R HN 0.253 nan 8.270 nan 0.000 0.442 108 A N 0.807 123.611 122.820 -0.026 0.000 1.972 108 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 108 A C 2.298 179.815 177.584 -0.112 0.000 1.169 108 A CA 1.659 53.679 52.037 -0.029 0.000 0.635 108 A CB -0.516 18.518 19.000 0.057 0.000 0.810 108 A HN 0.420 nan 8.150 nan 0.000 0.446 109 A N -0.625 122.014 122.820 -0.301 0.000 1.898 109 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 109 A C 2.120 179.532 177.584 -0.287 0.000 1.181 109 A CA 1.599 53.280 52.037 -0.594 0.000 0.620 109 A CB -0.518 17.469 19.000 -1.688 0.000 0.819 109 A HN 0.659 nan 8.150 nan 0.000 0.442 110 L N -0.316 120.947 121.223 0.065 0.000 2.109 110 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 110 L C 2.131 179.059 176.870 0.096 0.000 1.086 110 L CA 1.440 56.446 54.840 0.278 0.000 0.760 110 L CB -0.320 41.950 42.059 0.351 0.000 0.910 110 L HN 0.398 nan 8.230 nan 0.000 0.437 111 I N -0.108 120.500 120.570 0.064 0.000 2.226 111 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 111 I C 2.405 178.556 176.117 0.057 0.000 1.100 111 I CA 1.317 62.634 61.300 0.028 0.000 1.374 111 I CB -0.689 37.311 38.000 -0.000 0.000 1.057 111 I HN 0.433 nan 8.210 nan 0.000 0.413 112 N N 1.507 120.223 118.700 0.025 0.000 2.018 112 N HA -0.248 4.492 4.740 -0.001 0.000 0.196 112 N C 1.961 177.566 175.510 0.159 0.000 1.043 112 N CA 2.031 55.115 53.050 0.056 0.000 0.856 112 N CB -0.253 38.253 38.487 0.031 0.000 1.042 112 N HN 0.253 nan 8.380 nan 0.000 0.423 113 M N 0.113 119.774 119.600 0.102 0.000 2.082 113 M HA -0.192 4.288 4.480 -0.001 0.000 0.258 113 M C 2.217 178.525 176.300 0.013 0.000 1.069 113 M CA 1.515 56.825 55.300 0.016 0.000 1.102 113 M CB -0.248 32.262 32.600 -0.149 0.000 1.336 113 M HN 0.025 nan 8.290 nan 0.000 0.404 114 V N -0.177 119.753 119.914 0.026 0.000 2.295 114 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 114 V C 2.064 178.217 176.094 0.098 0.000 1.049 114 V CA 2.084 64.398 62.300 0.024 0.000 1.024 114 V CB -0.865 30.954 31.823 -0.007 0.000 0.648 114 V HN 0.402 nan 8.190 nan 0.000 0.447 115 F N 0.506 120.459 119.950 0.005 0.000 2.091 115 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 115 F C 2.623 178.470 175.800 0.078 0.000 1.103 115 F CA 2.385 60.408 58.000 0.038 0.000 1.228 115 F CB -0.365 38.670 39.000 0.059 0.000 0.984 115 F HN 0.093 nan 8.300 nan 0.000 0.477 116 Q N -0.049 120.017 119.800 0.443 0.000 1.993 116 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 116 Q C 2.027 178.165 176.000 0.231 0.000 0.984 116 Q CA 2.335 58.367 55.803 0.380 0.000 0.837 116 Q CB -0.183 28.799 28.738 0.407 0.000 0.902 116 Q HN 0.643 nan 8.270 nan 0.000 0.423 117 M N -2.542 117.146 119.600 0.147 0.000 2.313 117 M HA 0.377 4.856 4.480 -0.001 0.000 0.273 117 M C 0.378 176.706 176.300 0.048 0.000 1.049 117 M CA 0.527 55.891 55.300 0.108 0.000 1.004 117 M CB 1.304 33.968 32.600 0.106 0.000 1.461 117 M HN 0.098 nan 8.290 nan 0.000 0.514 118 G N 2.757 111.565 108.800 0.013 0.000 2.716 118 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.686 118 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.686 118 G C 0.119 175.013 174.900 -0.010 0.000 1.337 118 G CA 0.070 45.162 45.100 -0.013 0.000 0.829 118 G HN 0.777 nan 8.290 nan 0.000 0.599 119 E N 0.227 120.414 120.200 -0.021 0.000 2.021 119 E HA -0.222 4.128 4.350 -0.001 0.000 0.200 119 E C 2.214 178.815 176.600 0.001 0.000 1.015 119 E CA 2.190 58.577 56.400 -0.022 0.000 0.824 119 E CB -0.707 28.974 29.700 -0.032 0.000 0.762 119 E HN 0.570 nan 8.360 nan 0.000 0.454 120 T N 0.475 115.033 114.554 0.007 0.000 2.653 120 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 120 T C 1.750 176.480 174.700 0.051 0.000 1.035 120 T CA 1.958 64.071 62.100 0.022 0.000 1.154 120 T CB -0.969 67.909 68.868 0.016 0.000 0.862 120 T HN 0.549 nan 8.240 nan 0.000 0.441 121 G N 0.794 109.630 108.800 0.060 0.000 2.511 121 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 121 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 121 G C 1.710 176.733 174.900 0.204 0.000 1.218 121 G CA 1.110 46.279 45.100 0.114 0.000 0.788 121 G HN 0.452 nan 8.290 nan 0.000 0.560 122 V N 1.790 121.750 119.914 0.076 0.000 2.392 122 V HA -0.164 3.956 4.120 -0.001 0.000 0.249 122 V C 3.340 179.512 176.094 0.131 0.000 1.059 122 V CA 2.006 64.283 62.300 -0.039 0.000 1.051 122 V CB -0.963 30.748 31.823 -0.188 0.000 0.658 122 V HN 0.509 nan 8.190 nan 0.000 0.455 123 A N 0.761 123.637 122.820 0.093 0.000 1.940 123 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 123 A C 2.345 180.004 177.584 0.125 0.000 1.176 123 A CA 1.769 53.855 52.037 0.082 0.000 0.631 123 A CB -1.165 17.859 19.000 0.040 0.000 0.814 123 A HN 0.573 nan 8.150 nan 0.000 0.446 124 G N -1.711 107.175 108.800 0.144 0.000 2.653 124 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.212 124 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.212 124 G C 0.330 175.234 174.900 0.006 0.000 1.138 124 G CA 0.123 45.253 45.100 0.050 0.000 0.782 124 G HN 0.376 nan 8.290 nan 0.000 0.535 125 F N 1.957 121.872 119.950 -0.058 0.000 2.733 125 F HA 0.231 4.758 4.527 -0.001 0.000 0.344 125 F C 1.985 177.751 175.800 -0.058 0.000 1.179 125 F CA -0.506 57.456 58.000 -0.064 0.000 1.316 125 F CB -0.679 38.260 39.000 -0.103 0.000 1.577 125 F HN -0.082 nan 8.300 nan 0.000 0.591 126 T N -0.052 114.533 114.554 0.051 0.000 2.531 126 T HA -0.310 4.040 4.350 -0.001 0.000 0.261 126 T C 1.999 176.709 174.700 0.017 0.000 1.141 126 T CA 2.152 64.265 62.100 0.022 0.000 1.176 126 T CB -0.120 68.742 68.868 -0.009 0.000 0.863 126 T HN 0.368 nan 8.240 nan 0.000 0.424 127 N N 0.728 119.433 118.700 0.008 0.000 2.188 127 N HA -0.001 4.738 4.740 -0.001 0.000 0.184 127 N C 2.221 177.733 175.510 0.003 0.000 1.018 127 N CA 0.876 53.925 53.050 -0.000 0.000 0.858 127 N CB -0.558 37.923 38.487 -0.009 0.000 0.989 127 N HN 0.276 nan 8.380 nan 0.000 0.426 128 S N 1.387 117.109 115.700 0.038 0.000 2.356 128 S HA 0.022 4.491 4.470 -0.001 0.000 0.223 128 S C 2.143 176.710 174.600 -0.056 0.000 1.032 128 S CA 0.634 58.841 58.200 0.012 0.000 1.005 128 S CB -0.272 62.977 63.200 0.082 0.000 0.867 128 S HN 0.225 nan 8.310 nan 0.000 0.449 129 L N 1.162 122.367 121.223 -0.029 0.000 1.989 129 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 129 L C 2.755 179.598 176.870 -0.044 0.000 1.071 129 L CA 1.738 56.549 54.840 -0.049 0.000 0.749 129 L CB -0.554 41.500 42.059 -0.009 0.000 0.890 129 L HN 0.295 nan 8.230 nan 0.000 0.431 130 R N 0.207 120.687 120.500 -0.032 0.000 2.105 130 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 130 R C 2.280 178.538 176.300 -0.070 0.000 1.135 130 R CA 1.660 57.734 56.100 -0.042 0.000 0.967 130 R CB -0.224 30.056 30.300 -0.034 0.000 0.861 130 R HN 0.264 nan 8.270 nan 0.000 0.442 131 M N 0.442 119.999 119.600 -0.071 0.000 2.213 131 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 131 M C 1.996 178.210 176.300 -0.143 0.000 1.062 131 M CA 1.361 56.601 55.300 -0.100 0.000 1.105 131 M CB 0.051 32.613 32.600 -0.064 0.000 1.385 131 M HN 0.219 nan 8.290 nan 0.000 0.417 132 L N -0.953 120.214 121.223 -0.094 0.000 1.988 132 L HA -0.232 4.107 4.340 -0.001 0.000 0.207 132 L C 2.523 179.365 176.870 -0.048 0.000 1.071 132 L CA 1.445 56.272 54.840 -0.022 0.000 0.744 132 L CB -0.753 41.259 42.059 -0.078 0.000 0.893 132 L HN 0.319 nan 8.230 nan 0.000 0.433 133 Q N -0.021 119.750 119.800 -0.048 0.000 2.152 133 Q HA -0.284 4.056 4.340 -0.001 0.000 0.206 133 Q C 2.046 177.979 176.000 -0.110 0.000 0.985 133 Q CA 1.821 57.599 55.803 -0.042 0.000 0.863 133 Q CB 0.052 28.774 28.738 -0.027 0.000 0.904 133 Q HN 0.565 nan 8.270 nan 0.000 0.422 134 Q N -0.284 119.415 119.800 -0.168 0.000 2.451 134 Q HA -0.011 4.329 4.340 -0.001 0.000 0.206 134 Q C -0.220 175.541 176.000 -0.399 0.000 0.947 134 Q CA 0.487 56.158 55.803 -0.219 0.000 0.937 134 Q CB 0.367 29.004 28.738 -0.168 0.000 1.025 134 Q HN 0.196 nan 8.270 nan 0.000 0.511 135 K N -0.061 119.926 120.400 -0.687 0.000 3.339 135 K HA -0.187 4.133 4.320 -0.001 0.000 0.299 135 K C -0.636 175.093 176.600 -1.452 0.000 1.270 135 K CA 0.560 55.944 56.287 -1.505 0.000 0.875 135 K CB -1.580 30.355 32.500 -0.943 0.000 1.298 135 K HN 0.284 nan 8.250 nan 0.000 0.485 136 R N 0.706 120.735 120.500 -0.786 0.000 3.701 136 R HA 0.079 4.418 4.340 -0.001 0.000 0.210 136 R C 0.808 176.978 176.300 -0.216 0.000 1.598 136 R CA -0.207 55.637 56.100 -0.427 0.000 1.427 136 R CB -0.371 29.792 30.300 -0.229 0.000 1.339 136 R HN 0.280 nan 8.270 nan 0.000 0.720 137 W N 0.922 122.221 121.300 -0.002 0.000 2.302 137 W HA -0.263 4.396 4.660 -0.000 0.000 0.320 137 W C 1.097 177.628 176.519 0.021 0.000 1.241 137 W CA 0.927 58.280 57.345 0.013 0.000 1.264 137 W CB -0.151 29.324 29.460 0.025 0.000 1.154 137 W HN 0.406 nan 8.180 nan 0.000 0.483 138 D N -0.162 120.370 120.400 0.220 0.000 2.123 138 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 138 D C 1.693 178.047 176.300 0.090 0.000 0.976 138 D CA 1.484 55.566 54.000 0.137 0.000 0.831 138 D CB -0.458 40.400 40.800 0.096 0.000 0.974 138 D HN 0.137 nan 8.370 nan 0.000 0.469 139 E N 0.938 121.171 120.200 0.054 0.000 2.038 139 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 139 E C 2.113 178.738 176.600 0.041 0.000 1.000 139 E CA 1.331 57.747 56.400 0.026 0.000 0.803 139 E CB -0.360 29.334 29.700 -0.010 0.000 0.750 139 E HN 0.258 nan 8.360 nan 0.000 0.448 140 A N 1.248 124.099 122.820 0.052 0.000 1.884 140 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 140 A C 2.416 180.056 177.584 0.093 0.000 1.197 140 A CA 2.505 54.575 52.037 0.055 0.000 0.637 140 A CB -1.266 17.770 19.000 0.060 0.000 0.827 140 A HN 0.319 nan 8.150 nan 0.000 0.450 141 A N -0.871 122.030 122.820 0.134 0.000 1.859 141 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 141 A C 2.285 179.919 177.584 0.085 0.000 1.198 141 A CA 2.187 54.312 52.037 0.148 0.000 0.629 141 A CB -1.273 17.812 19.000 0.142 0.000 0.830 141 A HN 0.551 nan 8.150 nan 0.000 0.446 142 V N 1.007 120.953 119.914 0.053 0.000 2.332 142 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 142 V C 2.475 178.576 176.094 0.011 0.000 1.055 142 V CA 2.352 64.658 62.300 0.010 0.000 1.038 142 V CB -0.955 30.876 31.823 0.014 0.000 0.651 142 V HN 0.783 nan 8.190 nan 0.000 0.450 143 N N -0.194 118.532 118.700 0.043 0.000 2.080 143 N HA -0.149 4.591 4.740 -0.001 0.000 0.189 143 N C 2.014 177.596 175.510 0.119 0.000 1.036 143 N CA 1.500 54.585 53.050 0.059 0.000 0.846 143 N CB -0.099 38.421 38.487 0.054 0.000 1.015 143 N HN 0.398 nan 8.380 nan 0.000 0.423 144 L N 1.125 122.457 121.223 0.182 0.000 2.043 144 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 144 L C 2.591 179.683 176.870 0.369 0.000 1.075 144 L CA 1.463 56.512 54.840 0.349 0.000 0.752 144 L CB -0.465 41.824 42.059 0.384 0.000 0.891 144 L HN 0.263 nan 8.230 nan 0.000 0.432 145 A N -0.682 122.188 122.820 0.084 0.000 2.131 145 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 145 A C 1.821 179.279 177.584 -0.209 0.000 1.158 145 A CA 1.207 53.020 52.037 -0.373 0.000 0.665 145 A CB -0.391 18.233 19.000 -0.627 0.000 0.795 145 A HN 0.302 nan 8.150 nan 0.000 0.460 146 K N 1.330 121.733 120.400 0.004 0.000 3.165 146 K HA 0.103 4.423 4.320 -0.001 0.000 0.270 146 K C -0.452 176.222 176.600 0.123 0.000 1.111 146 K CA 0.194 56.505 56.287 0.039 0.000 1.216 146 K CB -0.190 32.327 32.500 0.027 0.000 1.229 146 K HN 0.604 nan 8.250 nan 0.000 0.435 147 S N -1.299 114.551 115.700 0.250 0.000 2.599 147 S HA 0.318 4.788 4.470 -0.001 0.000 0.294 147 S C 0.631 175.429 174.600 0.329 0.000 1.094 147 S CA -1.157 57.232 58.200 0.315 0.000 0.931 147 S CB 2.206 65.740 63.200 0.557 0.000 1.093 147 S HN 0.247 nan 8.310 nan 0.000 0.488 148 R N -0.297 120.355 120.500 0.253 0.000 2.120 148 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 148 R C 1.755 178.218 176.300 0.273 0.000 1.123 148 R CA 1.639 57.865 56.100 0.209 0.000 0.975 148 R CB -0.388 30.001 30.300 0.149 0.000 0.866 148 R HN 0.837 nan 8.270 nan 0.000 0.446 149 W N 0.830 122.244 121.300 0.191 0.000 2.329 149 W HA -0.320 4.339 4.660 -0.001 0.000 0.324 149 W C 1.916 178.538 176.519 0.170 0.000 1.222 149 W CA 2.006 59.473 57.345 0.204 0.000 1.270 149 W CB -1.244 28.416 29.460 0.334 0.000 1.167 149 W HN 0.140 nan 8.180 nan 0.000 0.467 150 Y N 1.730 122.083 120.300 0.088 0.000 2.014 150 Y HA -0.409 4.141 4.550 -0.001 0.000 0.272 150 Y C 2.445 178.247 175.900 -0.164 0.000 1.164 150 Y CA 2.965 60.924 58.100 -0.234 0.000 1.114 150 Y CB -1.369 37.107 38.460 0.026 0.000 0.961 150 Y HN 0.173 nan 8.280 nan 0.000 0.489 151 N N -0.674 118.058 118.700 0.053 0.000 2.037 151 N HA -0.287 4.453 4.740 -0.001 0.000 0.196 151 N C 1.827 177.252 175.510 -0.141 0.000 1.034 151 N CA 1.578 54.612 53.050 -0.025 0.000 0.861 151 N CB -0.232 38.311 38.487 0.094 0.000 1.039 151 N HN 0.508 nan 8.380 nan 0.000 0.427 152 Q N -0.580 119.158 119.800 -0.103 0.000 2.226 152 Q HA -0.084 4.256 4.340 -0.001 0.000 0.204 152 Q C 0.590 176.478 176.000 -0.187 0.000 0.975 152 Q CA 1.278 57.014 55.803 -0.112 0.000 0.866 152 Q CB 0.108 28.814 28.738 -0.053 0.000 0.915 152 Q HN 0.481 nan 8.270 nan 0.000 0.440 153 T N -3.586 110.788 114.554 -0.299 0.000 3.631 153 T HA 0.283 4.633 4.350 -0.001 0.000 0.256 153 T C -2.584 171.819 174.700 -0.496 0.000 1.187 153 T CA -1.411 60.495 62.100 -0.324 0.000 1.667 153 T CB 1.170 69.885 68.868 -0.255 0.000 0.804 153 T HN -0.185 nan 8.240 nan 0.000 0.639 154 P HA -0.105 nan 4.420 nan 0.000 0.216 154 P C 1.431 178.405 177.300 -0.543 0.000 1.153 154 P CA 1.237 63.830 63.100 -0.845 0.000 0.858 154 P CB 0.046 31.320 31.700 -0.712 0.000 0.789 155 N N -1.097 117.403 118.700 -0.334 0.000 2.036 155 N HA -0.198 4.541 4.740 -0.001 0.000 0.195 155 N C 2.025 177.401 175.510 -0.224 0.000 1.037 155 N CA 1.148 54.062 53.050 -0.227 0.000 0.855 155 N CB -0.309 38.077 38.487 -0.168 0.000 1.033 155 N HN -0.069 nan 8.380 nan 0.000 0.423 156 R N 0.892 121.250 120.500 -0.237 0.000 2.062 156 R HA -0.017 4.323 4.340 -0.001 0.000 0.231 156 R C 1.990 178.169 176.300 -0.202 0.000 1.136 156 R CA 1.493 57.483 56.100 -0.183 0.000 0.948 156 R CB -0.742 29.487 30.300 -0.119 0.000 0.845 156 R HN 0.251 nan 8.270 nan 0.000 0.430 157 A N 1.705 124.273 122.820 -0.421 0.000 1.903 157 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 157 A C 2.229 179.730 177.584 -0.138 0.000 1.191 157 A CA 1.972 53.641 52.037 -0.614 0.000 0.638 157 A CB -0.553 17.764 19.000 -1.139 0.000 0.823 157 A HN 0.408 nan 8.150 nan 0.000 0.451 158 K N -0.866 119.479 120.400 -0.092 0.000 2.160 158 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 158 K C 2.259 178.861 176.600 0.003 0.000 1.047 158 K CA 1.751 58.073 56.287 0.059 0.000 0.930 158 K CB -0.133 32.387 32.500 0.033 0.000 0.720 158 K HN 0.521 nan 8.250 nan 0.000 0.450 159 R N -0.271 120.175 120.500 -0.091 0.000 2.093 159 R HA -0.033 4.307 4.340 -0.001 0.000 0.224 159 R C 2.213 178.545 176.300 0.053 0.000 1.101 159 R CA 0.719 56.718 56.100 -0.169 0.000 0.979 159 R CB -0.236 29.690 30.300 -0.624 0.000 0.877 159 R HN -0.040 nan 8.270 nan 0.000 0.441 160 V N 1.413 121.403 119.914 0.128 0.000 2.358 160 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 160 V C 2.194 178.342 176.094 0.090 0.000 1.047 160 V CA 1.670 64.056 62.300 0.144 0.000 1.035 160 V CB -0.378 31.641 31.823 0.326 0.000 0.658 160 V HN 0.239 nan 8.190 nan 0.000 0.452 161 I N 0.831 121.549 120.570 0.247 0.000 2.163 161 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 161 I C 2.559 178.784 176.117 0.181 0.000 1.085 161 I CA 2.126 63.609 61.300 0.306 0.000 1.347 161 I CB -0.978 37.220 38.000 0.329 0.000 1.044 161 I HN 0.401 nan 8.210 nan 0.000 0.408 162 T N -1.294 113.317 114.554 0.095 0.000 2.881 162 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 162 T C 1.763 176.455 174.700 -0.012 0.000 1.068 162 T CA 1.669 63.797 62.100 0.046 0.000 1.131 162 T CB -0.660 68.221 68.868 0.023 0.000 0.871 162 T HN 0.328 nan 8.240 nan 0.000 0.479 163 T N 1.585 116.110 114.554 -0.049 0.000 2.857 163 T HA 0.078 4.428 4.350 -0.001 0.000 0.266 163 T C 1.432 175.979 174.700 -0.254 0.000 1.048 163 T CA 0.717 62.697 62.100 -0.201 0.000 1.139 163 T CB -0.417 68.301 68.868 -0.250 0.000 0.874 163 T HN 0.267 nan 8.240 nan 0.000 0.455 164 F N 1.550 121.434 119.950 -0.109 0.000 2.084 164 F HA 0.080 4.606 4.527 -0.000 0.000 0.296 164 F C 2.577 178.228 175.800 -0.249 0.000 1.111 164 F CA 0.745 58.655 58.000 -0.150 0.000 1.224 164 F CB -0.656 38.351 39.000 0.012 0.000 0.991 164 F HN -0.026 nan 8.300 nan 0.000 0.471 165 R N 0.117 120.686 120.500 0.115 0.000 2.097 165 R HA -0.216 4.124 4.340 -0.001 0.000 0.236 165 R C 2.241 178.448 176.300 -0.155 0.000 1.135 165 R CA 2.725 58.859 56.100 0.056 0.000 0.934 165 R CB -0.725 29.641 30.300 0.111 0.000 0.846 165 R HN 0.436 nan 8.270 nan 0.000 0.431 166 T N -3.540 110.922 114.554 -0.153 0.000 3.054 166 T HA 0.143 4.493 4.350 -0.001 0.000 0.259 166 T C 1.294 175.822 174.700 -0.287 0.000 1.092 166 T CA 0.602 62.594 62.100 -0.179 0.000 1.121 166 T CB 0.109 68.924 68.868 -0.089 0.000 0.912 166 T HN 0.529 nan 8.240 nan 0.000 0.489 167 G N 2.028 110.602 108.800 -0.378 0.000 2.273 167 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.280 167 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.280 167 G C 0.163 174.845 174.900 -0.363 0.000 1.047 167 G CA 0.677 45.521 45.100 -0.427 0.000 0.869 167 G HN 1.265 nan 8.290 nan 0.000 0.502 168 T N -5.047 109.307 114.554 -0.335 0.000 2.865 168 T HA 0.588 4.937 4.350 -0.001 0.000 0.294 168 T C 0.440 174.977 174.700 -0.272 0.000 1.119 168 T CA -0.563 61.389 62.100 -0.247 0.000 1.007 168 T CB 1.350 70.171 68.868 -0.079 0.000 1.225 168 T HN 0.240 nan 8.240 nan 0.000 0.515 169 W N 0.208 121.510 121.300 0.005 0.000 3.278 169 W HA 0.221 4.881 4.660 -0.000 0.000 0.308 169 W C 1.499 178.093 176.519 0.124 0.000 1.253 169 W CA -0.449 56.931 57.345 0.057 0.000 1.759 169 W CB -0.041 29.423 29.460 0.007 0.000 1.093 169 W HN 0.780 nan 8.180 nan 0.000 0.648 170 D N 1.293 121.834 120.400 0.234 0.000 2.303 170 D HA -0.339 4.301 4.640 -0.001 0.000 0.190 170 D C 2.176 178.560 176.300 0.140 0.000 1.011 170 D CA 2.454 56.545 54.000 0.151 0.000 0.860 170 D CB -0.781 40.064 40.800 0.074 0.000 0.961 170 D HN 0.191 nan 8.370 nan 0.000 0.453 171 A N -0.209 122.673 122.820 0.102 0.000 2.214 171 A HA -0.221 4.098 4.320 -0.001 0.000 0.221 171 A C 1.394 178.864 177.584 -0.190 0.000 1.167 171 A CA 1.355 53.360 52.037 -0.053 0.000 0.670 171 A CB -0.810 18.115 19.000 -0.124 0.000 0.797 171 A HN 0.411 nan 8.150 nan 0.000 0.477 172 Y N -1.532 118.825 120.300 0.096 0.000 2.481 172 Y HA 0.258 4.807 4.550 -0.001 0.000 0.247 172 Y C 0.965 176.887 175.900 0.037 0.000 1.151 172 Y CA -0.330 57.815 58.100 0.075 0.000 1.238 172 Y CB 0.369 38.908 38.460 0.132 0.000 1.179 172 Y HN 0.033 nan 8.280 nan 0.000 0.524 173 K N 0.000 120.484 120.400 0.140 0.000 2.780 173 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 173 K CA 0.000 56.335 56.287 0.080 0.000 0.838 173 K CB 0.000 32.544 32.500 0.074 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543