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 2ako_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRIVVKVGSH VISEENTLSF ERLKNLVAFL AKLXEKYEVI LVTSAAISAG DATA SEQUENCE HTKLDIDRKN LINKQVLAAI GQPFLISVYN ELLAKFNKLG GQILLTGKDF DATA SEQUENCE DSRKATKHAK NAIDXXINLG ILPIINENDA TAIEEIVFGD NDSLSAYATH DATA SEQUENCE FFDADLLVIL SDIDGFYDKN PSEFSDAKRL EKITHIKEEW LXXXXXXXXX DATA SEQUENCE HGTGGIVTKL KAAKFLLEHN KKXFLASGFD LSVAKTFLLE DKQIGGTLFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.700 176.600 0.167 0.000 0.988 2 K CA 0.000 56.369 56.287 0.136 0.000 0.838 2 K CB 0.000 32.620 32.500 0.201 0.000 1.064 3 R N 4.966 125.521 120.500 0.091 0.000 2.534 3 R HA 0.585 4.925 4.340 -0.000 0.000 0.301 3 R C -0.782 175.515 176.300 -0.005 0.000 0.961 3 R CA -0.652 55.481 56.100 0.055 0.000 0.871 3 R CB 0.827 31.159 30.300 0.053 0.000 1.170 3 R HN 0.632 nan 8.270 nan 0.000 0.446 4 I N 0.660 121.194 120.570 -0.059 0.000 2.785 4 I HA 0.576 4.746 4.170 -0.000 0.000 0.302 4 I C -1.113 174.975 176.117 -0.048 0.000 1.069 4 I CA -1.217 60.020 61.300 -0.106 0.000 1.045 4 I CB 2.346 40.172 38.000 -0.290 0.000 1.236 4 I HN 0.193 nan 8.210 nan 0.000 0.429 5 V N 5.180 125.084 119.914 -0.017 0.000 2.398 5 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 5 V C 0.005 176.097 176.094 -0.004 0.000 1.026 5 V CA -0.632 61.673 62.300 0.008 0.000 0.868 5 V CB 1.646 33.499 31.823 0.050 0.000 0.982 5 V HN 0.559 nan 8.190 nan 0.000 0.443 6 V N 5.193 125.096 119.914 -0.018 0.000 2.347 6 V HA 0.439 4.559 4.120 -0.000 0.000 0.280 6 V C 0.147 176.245 176.094 0.007 0.000 1.021 6 V CA -0.753 61.545 62.300 -0.004 0.000 0.847 6 V CB 1.546 33.346 31.823 -0.037 0.000 0.990 6 V HN 0.766 nan 8.190 nan 0.000 0.444 7 K N 4.313 124.726 120.400 0.023 0.000 2.240 7 K HA 0.559 4.879 4.320 -0.000 0.000 0.271 7 K C -1.428 175.188 176.600 0.027 0.000 1.018 7 K CA -0.352 55.944 56.287 0.016 0.000 0.874 7 K CB 1.859 34.362 32.500 0.005 0.000 1.098 7 K HN 0.497 nan 8.250 nan 0.000 0.458 8 V N 4.435 124.365 119.914 0.026 0.000 2.384 8 V HA 0.560 4.679 4.120 -0.000 0.000 0.287 8 V C 0.173 176.274 176.094 0.010 0.000 1.020 8 V CA -0.386 61.934 62.300 0.034 0.000 0.850 8 V CB 1.217 33.076 31.823 0.060 0.000 0.987 8 V HN 0.900 nan 8.190 nan 0.000 0.436 9 G N 3.595 112.394 108.800 -0.002 0.000 2.562 9 G HA2 0.322 4.281 3.960 -0.000 0.000 0.275 9 G HA3 0.322 4.281 3.960 -0.000 0.000 0.275 9 G C 0.974 175.835 174.900 -0.065 0.000 1.196 9 G CA 0.400 45.474 45.100 -0.045 0.000 0.908 9 G HN 0.851 nan 8.290 nan 0.000 0.524 10 S N -0.719 114.895 115.700 -0.142 0.000 2.359 10 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 10 S C 2.019 176.579 174.600 -0.066 0.000 1.035 10 S CA 2.028 60.149 58.200 -0.132 0.000 1.018 10 S CB -0.547 62.545 63.200 -0.180 0.000 0.876 10 S HN 0.662 nan 8.310 nan 0.000 0.448 11 H N -0.279 118.823 119.070 0.053 0.000 2.390 11 H HA -0.068 4.488 4.556 -0.001 0.000 0.298 11 H C 2.038 177.399 175.328 0.055 0.000 1.106 11 H CA 1.466 57.590 56.048 0.128 0.000 1.297 11 H CB -0.141 29.764 29.762 0.238 0.000 1.375 11 H HN 0.241 nan 8.280 nan 0.000 0.509 12 V N 1.303 121.238 119.914 0.035 0.000 2.626 12 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 12 V C 1.821 177.708 176.094 -0.345 0.000 1.067 12 V CA 1.827 63.918 62.300 -0.349 0.000 1.081 12 V CB -0.338 31.385 31.823 -0.165 0.000 0.686 12 V HN 0.545 nan 8.190 nan 0.000 0.468 13 I N -2.311 118.153 120.570 -0.176 0.000 4.050 13 I HA 0.406 4.576 4.170 -0.000 0.000 0.327 13 I C 0.322 176.333 176.117 -0.177 0.000 1.473 13 I CA -0.162 61.027 61.300 -0.185 0.000 1.124 13 I CB 0.479 38.387 38.000 -0.152 0.000 1.129 13 I HN 0.243 nan 8.210 nan 0.000 0.428 14 S N -0.342 115.296 115.700 -0.102 0.000 2.541 14 S HA 0.611 5.080 4.470 -0.000 0.000 0.280 14 S C -0.617 173.987 174.600 0.007 0.000 1.112 14 S CA -0.713 57.449 58.200 -0.064 0.000 0.925 14 S CB 2.698 65.878 63.200 -0.033 0.000 1.067 14 S HN 0.121 nan 8.310 nan 0.000 0.479 15 E N 1.338 121.544 120.200 0.011 0.000 2.601 15 E HA 0.346 4.696 4.350 -0.000 0.000 0.250 15 E C 1.037 177.666 176.600 0.048 0.000 1.099 15 E CA -0.837 55.594 56.400 0.052 0.000 0.968 15 E CB 0.418 30.150 29.700 0.054 0.000 1.290 15 E HN 0.828 nan 8.360 nan 0.000 0.505 16 E N 0.962 121.191 120.200 0.048 0.000 2.103 16 E HA -0.259 4.090 4.350 -0.000 0.000 0.229 16 E C 1.001 177.611 176.600 0.016 0.000 1.061 16 E CA 1.515 57.934 56.400 0.030 0.000 0.916 16 E CB -0.025 29.694 29.700 0.031 0.000 0.806 16 E HN 0.360 nan 8.360 nan 0.000 0.489 17 N N 0.095 118.820 118.700 0.041 0.000 2.351 17 N HA 0.021 4.761 4.740 -0.000 0.000 0.254 17 N C -1.125 174.451 175.510 0.111 0.000 1.241 17 N CA 0.112 53.203 53.050 0.069 0.000 0.883 17 N CB 0.669 39.211 38.487 0.091 0.000 1.202 17 N HN 0.154 nan 8.380 nan 0.000 0.512 18 T N -2.808 111.796 114.554 0.082 0.000 2.762 18 T HA 0.412 4.762 4.350 -0.000 0.000 0.301 18 T C -0.402 174.302 174.700 0.008 0.000 1.299 18 T CA -0.714 61.440 62.100 0.090 0.000 1.005 18 T CB 1.587 70.526 68.868 0.118 0.000 1.377 18 T HN -0.109 nan 8.240 nan 0.000 0.504 19 L N 1.572 122.746 121.223 -0.082 0.000 2.371 19 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 19 L C 0.761 177.416 176.870 -0.359 0.000 1.124 19 L CA -0.771 53.869 54.840 -0.334 0.000 0.816 19 L CB 1.476 43.114 42.059 -0.702 0.000 1.129 19 L HN 0.836 nan 8.230 nan 0.000 0.448 20 S N 1.750 117.274 115.700 -0.294 0.000 2.681 20 S HA 0.205 4.674 4.470 -0.000 0.000 0.313 20 S C 0.946 175.404 174.600 -0.237 0.000 1.137 20 S CA -0.455 57.641 58.200 -0.174 0.000 1.045 20 S CB -0.249 62.876 63.200 -0.125 0.000 1.208 20 S HN 0.432 nan 8.310 nan 0.000 0.523 21 F N 2.275 122.205 119.950 -0.032 0.000 2.293 21 F HA -0.009 4.518 4.527 -0.001 0.000 0.300 21 F C 2.343 178.128 175.800 -0.026 0.000 1.086 21 F CA 1.091 59.067 58.000 -0.040 0.000 1.375 21 F CB -0.090 38.897 39.000 -0.021 0.000 1.045 21 F HN 0.588 nan 8.300 nan 0.000 0.516 22 E N 0.943 121.226 120.200 0.139 0.000 2.017 22 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 22 E C 2.337 178.957 176.600 0.034 0.000 0.997 22 E CA 1.317 57.767 56.400 0.083 0.000 0.804 22 E CB -0.061 29.678 29.700 0.066 0.000 0.757 22 E HN 0.348 nan 8.360 nan 0.000 0.448 23 R N 0.084 120.568 120.500 -0.027 0.000 2.115 23 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 23 R C 2.642 178.906 176.300 -0.059 0.000 1.111 23 R CA 0.666 56.721 56.100 -0.076 0.000 0.976 23 R CB -0.223 29.961 30.300 -0.193 0.000 0.870 23 R HN 0.297 nan 8.270 nan 0.000 0.445 24 L N 0.850 122.022 121.223 -0.084 0.000 2.046 24 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 24 L C 2.446 179.333 176.870 0.029 0.000 1.077 24 L CA 1.526 56.315 54.840 -0.086 0.000 0.747 24 L CB -0.264 41.655 42.059 -0.232 0.000 0.896 24 L HN 0.137 nan 8.230 nan 0.000 0.432 25 K N -0.271 120.171 120.400 0.071 0.000 2.026 25 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 25 K C 1.916 178.602 176.600 0.144 0.000 1.048 25 K CA 1.518 57.882 56.287 0.128 0.000 0.929 25 K CB -0.157 32.419 32.500 0.125 0.000 0.713 25 K HN 0.283 nan 8.250 nan 0.000 0.439 26 N N 1.294 120.056 118.700 0.103 0.000 2.104 26 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 26 N C 1.723 177.316 175.510 0.138 0.000 1.024 26 N CA 0.903 54.014 53.050 0.101 0.000 0.853 26 N CB -0.338 38.179 38.487 0.049 0.000 1.008 26 N HN 0.093 nan 8.380 nan 0.000 0.424 27 L N 0.676 121.979 121.223 0.133 0.000 2.027 27 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 27 L C 1.952 178.938 176.870 0.194 0.000 1.074 27 L CA 1.293 56.250 54.840 0.195 0.000 0.745 27 L CB -0.581 41.572 42.059 0.157 0.000 0.898 27 L HN -0.097 nan 8.230 nan 0.000 0.433 28 V N 0.253 120.271 119.914 0.174 0.000 2.427 28 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 28 V C 2.827 178.919 176.094 -0.004 0.000 1.051 28 V CA 1.502 63.889 62.300 0.145 0.000 1.048 28 V CB -1.335 30.631 31.823 0.240 0.000 0.666 28 V HN 0.616 nan 8.190 nan 0.000 0.456 29 A N -0.288 122.575 122.820 0.072 0.000 1.902 29 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 29 A C 2.123 179.662 177.584 -0.074 0.000 1.181 29 A CA 1.912 53.896 52.037 -0.089 0.000 0.623 29 A CB -0.699 18.433 19.000 0.221 0.000 0.818 29 A HN 0.487 nan 8.150 nan 0.000 0.443 30 F N 0.777 120.681 119.950 -0.077 0.000 2.095 30 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 30 F C 1.917 177.673 175.800 -0.072 0.000 1.104 30 F CA 1.519 59.492 58.000 -0.044 0.000 1.232 30 F CB -0.701 38.306 39.000 0.012 0.000 0.987 30 F HN 0.147 nan 8.300 nan 0.000 0.475 31 L N -0.211 120.913 121.223 -0.165 0.000 2.046 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 31 L C 2.783 179.501 176.870 -0.253 0.000 1.077 31 L CA 1.181 55.860 54.840 -0.269 0.000 0.747 31 L CB -1.252 40.716 42.059 -0.152 0.000 0.896 31 L HN 0.209 nan 8.230 nan 0.000 0.432 32 A N 0.210 122.823 122.820 -0.345 0.000 1.908 32 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 32 A C 2.353 179.782 177.584 -0.258 0.000 1.181 32 A CA 1.887 53.670 52.037 -0.423 0.000 0.627 32 A CB -0.374 17.981 19.000 -1.076 0.000 0.818 32 A HN 0.347 nan 8.150 nan 0.000 0.445 33 K N -0.627 119.648 120.400 -0.208 0.000 2.057 33 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 33 K C 0.736 177.297 176.600 -0.065 0.000 1.050 33 K CA 0.376 56.616 56.287 -0.079 0.000 0.935 33 K CB -0.422 32.096 32.500 0.030 0.000 0.715 33 K HN 0.436 nan 8.250 nan 0.000 0.439 37 K N -0.109 120.189 120.400 -0.170 0.000 2.399 37 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 37 K C -0.437 175.865 176.600 -0.496 0.000 1.103 37 K CA 0.370 56.426 56.287 -0.385 0.000 0.986 37 K CB 0.832 32.984 32.500 -0.580 0.000 0.952 37 K HN -0.089 nan 8.250 nan 0.000 0.541 38 Y N 0.833 121.098 120.300 -0.058 0.000 2.581 38 Y HA 0.290 4.840 4.550 -0.000 0.000 0.345 38 Y C -0.808 175.063 175.900 -0.049 0.000 1.036 38 Y CA -1.266 56.802 58.100 -0.052 0.000 1.042 38 Y CB 1.598 40.022 38.460 -0.060 0.000 1.289 38 Y HN -0.158 nan 8.280 nan 0.000 0.471 39 E N 1.473 121.763 120.200 0.149 0.000 2.290 39 E HA 0.405 4.754 4.350 -0.000 0.000 0.277 39 E C -1.226 175.405 176.600 0.052 0.000 1.035 39 E CA -0.298 56.144 56.400 0.070 0.000 0.873 39 E CB 1.110 30.840 29.700 0.050 0.000 1.029 39 E HN 0.214 nan 8.360 nan 0.000 0.419 40 V N 5.125 125.045 119.914 0.010 0.000 2.604 40 V HA 0.449 4.568 4.120 -0.000 0.000 0.305 40 V C -0.169 175.904 176.094 -0.036 0.000 1.043 40 V CA -0.720 61.563 62.300 -0.029 0.000 0.888 40 V CB 1.616 33.403 31.823 -0.060 0.000 0.995 40 V HN 0.552 nan 8.190 nan 0.000 0.429 41 I N 4.773 125.324 120.570 -0.031 0.000 2.465 41 I HA 0.460 4.629 4.170 -0.000 0.000 0.291 41 I C -0.937 175.156 176.117 -0.040 0.000 1.014 41 I CA -0.736 60.549 61.300 -0.026 0.000 1.093 41 I CB 1.992 40.012 38.000 0.033 0.000 1.267 41 I HN 0.425 nan 8.210 nan 0.000 0.431 42 L N 7.980 129.158 121.223 -0.076 0.000 2.309 42 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 42 L C -0.867 175.963 176.870 -0.067 0.000 1.036 42 L CA -0.273 54.508 54.840 -0.098 0.000 0.806 42 L CB 1.668 43.608 42.059 -0.198 0.000 1.220 42 L HN 0.326 nan 8.230 nan 0.000 0.429 43 V N 4.388 124.283 119.914 -0.032 0.000 2.378 43 V HA 0.478 4.597 4.120 -0.000 0.000 0.288 43 V C 0.104 176.190 176.094 -0.013 0.000 1.016 43 V CA -0.414 61.884 62.300 -0.003 0.000 0.840 43 V CB 1.300 33.144 31.823 0.035 0.000 0.994 43 V HN 0.888 nan 8.190 nan 0.000 0.431 44 T N 3.625 118.171 114.554 -0.014 0.000 2.888 44 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 44 T C 0.226 174.948 174.700 0.036 0.000 1.017 44 T CA -0.147 61.971 62.100 0.031 0.000 1.022 44 T CB 1.561 70.482 68.868 0.088 0.000 1.013 44 T HN 0.703 nan 8.240 nan 0.000 0.465 45 S N 1.694 117.413 115.700 0.031 0.000 2.618 45 S HA 0.755 5.225 4.470 -0.000 0.000 0.284 45 S C 0.952 175.564 174.600 0.021 0.000 1.102 45 S CA -0.193 58.013 58.200 0.010 0.000 0.984 45 S CB 0.581 63.762 63.200 -0.031 0.000 1.280 45 S HN 1.682 nan 8.310 nan 0.000 0.525 46 A N -0.815 122.003 122.820 -0.004 0.000 3.028 46 A HA -0.115 4.205 4.320 -0.000 0.000 0.248 46 A C 1.420 179.012 177.584 0.014 0.000 1.316 46 A CA 1.206 53.236 52.037 -0.010 0.000 1.003 46 A CB -2.325 16.650 19.000 -0.042 0.000 1.148 46 A HN 1.312 nan 8.150 nan 0.000 0.828 47 A N -0.399 122.442 122.820 0.035 0.000 1.969 47 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 47 A C 1.876 179.504 177.584 0.073 0.000 1.169 47 A CA 1.712 53.785 52.037 0.060 0.000 0.635 47 A CB -0.458 18.578 19.000 0.058 0.000 0.810 47 A HN 0.997 nan 8.150 nan 0.000 0.445 48 I N -0.294 120.310 120.570 0.056 0.000 2.252 48 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 48 I C 2.691 178.865 176.117 0.094 0.000 1.102 48 I CA 1.397 62.738 61.300 0.068 0.000 1.385 48 I CB -0.272 37.755 38.000 0.046 0.000 1.064 48 I HN 0.220 nan 8.210 nan 0.000 0.414 49 S N 0.860 116.600 115.700 0.066 0.000 2.353 49 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 49 S C 2.314 176.992 174.600 0.131 0.000 1.035 49 S CA 1.405 59.651 58.200 0.076 0.000 1.025 49 S CB -0.529 62.684 63.200 0.021 0.000 0.902 49 S HN 0.543 nan 8.310 nan 0.000 0.440 50 A N 1.551 124.446 122.820 0.125 0.000 1.917 50 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 50 A C 2.346 180.078 177.584 0.247 0.000 1.182 50 A CA 1.948 54.131 52.037 0.243 0.000 0.633 50 A CB -1.511 17.635 19.000 0.243 0.000 0.819 50 A HN 0.541 nan 8.150 nan 0.000 0.448 51 G N -2.010 106.894 108.800 0.174 0.000 2.422 51 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 51 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 51 G C 1.576 176.524 174.900 0.079 0.000 1.146 51 G CA 1.084 46.251 45.100 0.112 0.000 0.769 51 G HN 0.724 nan 8.290 nan 0.000 0.547 52 H N 1.204 120.298 119.070 0.041 0.000 2.456 52 H HA -0.123 4.433 4.556 -0.000 0.000 0.296 52 H C 2.759 178.099 175.328 0.019 0.000 1.079 52 H CA 1.874 57.938 56.048 0.027 0.000 1.322 52 H CB -0.066 29.715 29.762 0.032 0.000 1.388 52 H HN 0.482 nan 8.280 nan 0.000 0.538 53 T N -1.511 113.094 114.554 0.084 0.000 2.962 53 T HA -0.054 4.295 4.350 -0.000 0.000 0.270 53 T C 1.691 176.336 174.700 -0.092 0.000 1.088 53 T CA 0.691 62.807 62.100 0.027 0.000 1.127 53 T CB 0.127 69.052 68.868 0.096 0.000 0.883 53 T HN 0.129 nan 8.240 nan 0.000 0.493 54 K N 0.081 120.403 120.400 -0.130 0.000 2.276 54 K HA 0.411 4.730 4.320 -0.000 0.000 0.198 54 K C 0.209 176.726 176.600 -0.139 0.000 1.052 54 K CA 0.065 56.257 56.287 -0.158 0.000 0.984 54 K CB 0.102 32.496 32.500 -0.177 0.000 0.836 54 K HN 0.400 nan 8.250 nan 0.000 0.490 55 L N 1.825 122.951 121.223 -0.162 0.000 2.441 55 L HA 0.294 4.634 4.340 -0.000 0.000 0.270 55 L C -1.424 175.259 176.870 -0.311 0.000 0.973 55 L CA -0.486 54.255 54.840 -0.166 0.000 0.842 55 L CB 1.937 43.940 42.059 -0.093 0.000 1.239 55 L HN -0.138 nan 8.230 nan 0.000 0.406 56 D N 5.677 125.899 120.400 -0.296 0.000 2.619 56 D HA 0.305 4.945 4.640 -0.000 0.000 0.224 56 D C -0.401 175.811 176.300 -0.147 0.000 1.133 56 D CA 0.005 53.775 54.000 -0.384 0.000 1.017 56 D CB -0.211 40.465 40.800 -0.206 0.000 1.077 56 D HN 0.490 nan 8.370 nan 0.000 0.503 57 I N -1.655 118.866 120.570 -0.081 0.000 2.846 57 I HA 0.593 4.763 4.170 -0.000 0.000 0.307 57 I C -0.079 176.147 176.117 0.181 0.000 1.053 57 I CA -1.349 59.983 61.300 0.053 0.000 1.050 57 I CB 1.786 39.804 38.000 0.030 0.000 1.239 57 I HN -0.165 nan 8.210 nan 0.000 0.439 58 D N 1.959 122.436 120.400 0.129 0.000 2.399 58 D HA 0.189 4.828 4.640 -0.000 0.000 0.241 58 D C 0.620 176.974 176.300 0.091 0.000 1.133 58 D CA -0.076 53.992 54.000 0.112 0.000 0.890 58 D CB 1.017 41.855 40.800 0.065 0.000 1.201 58 D HN 0.545 nan 8.370 nan 0.000 0.432 59 R N 2.116 122.649 120.500 0.056 0.000 2.312 59 R HA 0.098 4.437 4.340 -0.000 0.000 0.205 59 R C 1.559 177.879 176.300 0.034 0.000 0.904 59 R CA 0.030 56.156 56.100 0.043 0.000 1.052 59 R CB 0.304 30.608 30.300 0.006 0.000 1.014 59 R HN 0.370 nan 8.270 nan 0.000 0.503 60 K N 0.929 121.346 120.400 0.030 0.000 2.057 60 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 60 K C 0.964 177.581 176.600 0.028 0.000 1.049 60 K CA 0.684 56.987 56.287 0.026 0.000 0.931 60 K CB -0.064 32.448 32.500 0.020 0.000 0.714 60 K HN 0.031 nan 8.250 nan 0.000 0.440 61 N N 1.432 120.149 118.700 0.029 0.000 2.492 61 N HA -0.085 4.654 4.740 -0.000 0.000 0.262 61 N C 0.867 176.395 175.510 0.030 0.000 1.202 61 N CA 0.056 53.122 53.050 0.026 0.000 0.926 61 N CB 1.141 39.643 38.487 0.024 0.000 1.078 61 N HN -0.038 nan 8.380 nan 0.000 0.454 62 L N 5.519 126.759 121.223 0.029 0.000 2.046 62 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 62 L C 1.903 178.790 176.870 0.029 0.000 1.077 62 L CA 1.645 56.504 54.840 0.032 0.000 0.747 62 L CB -0.307 41.771 42.059 0.031 0.000 0.896 62 L HN 0.710 nan 8.230 nan 0.000 0.432 63 I N -0.306 120.279 120.570 0.024 0.000 2.315 63 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 63 I C 1.978 178.111 176.117 0.026 0.000 1.117 63 I CA 0.982 62.296 61.300 0.022 0.000 1.404 63 I CB -0.544 37.466 38.000 0.017 0.000 1.071 63 I HN 0.340 nan 8.210 nan 0.000 0.419 64 N N 1.330 120.048 118.700 0.030 0.000 2.069 64 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 64 N C 1.697 177.234 175.510 0.045 0.000 1.031 64 N CA 1.334 54.407 53.050 0.038 0.000 0.852 64 N CB -0.255 38.259 38.487 0.045 0.000 1.018 64 N HN 0.314 nan 8.380 nan 0.000 0.423 65 K N 0.593 121.019 120.400 0.043 0.000 2.063 65 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 65 K C 2.017 178.641 176.600 0.039 0.000 1.048 65 K CA 1.183 57.497 56.287 0.044 0.000 0.928 65 K CB -0.136 32.388 32.500 0.039 0.000 0.713 65 K HN 0.376 nan 8.250 nan 0.000 0.442 66 Q N 0.297 120.116 119.800 0.032 0.000 2.084 66 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 66 Q C 2.203 178.220 176.000 0.029 0.000 0.978 66 Q CA 1.285 57.104 55.803 0.027 0.000 0.844 66 Q CB -0.072 28.679 28.738 0.021 0.000 0.898 66 Q HN 0.103 nan 8.270 nan 0.000 0.426 67 V N 1.158 121.089 119.914 0.029 0.000 2.307 67 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 67 V C 2.184 178.298 176.094 0.033 0.000 1.045 67 V CA 1.521 63.836 62.300 0.026 0.000 1.024 67 V CB -0.482 31.354 31.823 0.022 0.000 0.651 67 V HN 0.325 nan 8.190 nan 0.000 0.449 68 L N 0.091 121.341 121.223 0.045 0.000 2.083 68 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 68 L C 2.718 179.626 176.870 0.063 0.000 1.083 68 L CA 1.495 56.371 54.840 0.060 0.000 0.752 68 L CB -0.789 41.323 42.059 0.089 0.000 0.899 68 L HN 0.353 nan 8.230 nan 0.000 0.433 69 A N 0.089 122.941 122.820 0.054 0.000 1.902 69 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 69 A C 2.547 180.162 177.584 0.052 0.000 1.181 69 A CA 1.702 53.771 52.037 0.053 0.000 0.623 69 A CB -0.704 18.320 19.000 0.040 0.000 0.818 69 A HN 0.393 nan 8.150 nan 0.000 0.443 70 A N -0.130 122.715 122.820 0.042 0.000 1.933 70 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 70 A C 2.118 179.730 177.584 0.046 0.000 1.175 70 A CA 1.590 53.649 52.037 0.037 0.000 0.628 70 A CB -0.559 18.456 19.000 0.026 0.000 0.814 70 A HN 0.519 nan 8.150 nan 0.000 0.444 71 I N -0.823 119.775 120.570 0.047 0.000 2.233 71 I HA -0.112 4.057 4.170 -0.000 0.000 0.243 71 I C 2.672 178.848 176.117 0.098 0.000 1.093 71 I CA 1.131 62.461 61.300 0.050 0.000 1.380 71 I CB -0.578 37.436 38.000 0.023 0.000 1.067 71 I HN 0.382 nan 8.210 nan 0.000 0.413 72 G N -0.083 108.787 108.800 0.117 0.000 2.430 72 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.216 72 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.216 72 G C 1.520 176.532 174.900 0.186 0.000 1.146 72 G CA 0.541 45.756 45.100 0.193 0.000 0.793 72 G HN 0.283 nan 8.290 nan 0.000 0.537 73 Q N 1.571 121.443 119.800 0.119 0.000 2.014 73 Q HA -0.083 4.257 4.340 -0.000 0.000 0.207 73 Q C 0.174 176.234 176.000 0.099 0.000 0.993 73 Q CA 2.397 58.255 55.803 0.092 0.000 0.850 73 Q CB -1.022 27.755 28.738 0.065 0.000 0.916 73 Q HN 0.412 nan 8.270 nan 0.000 0.417 74 P HA -0.125 nan 4.420 nan 0.000 0.219 74 P C 1.151 178.541 177.300 0.150 0.000 1.150 74 P CA 1.018 64.183 63.100 0.108 0.000 0.814 74 P CB -0.319 31.438 31.700 0.096 0.000 0.787 75 F N 1.188 121.165 119.950 0.044 0.000 2.186 75 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 75 F C 2.001 177.832 175.800 0.052 0.000 1.090 75 F CA 0.790 58.818 58.000 0.047 0.000 1.307 75 F CB -1.089 37.935 39.000 0.041 0.000 1.019 75 F HN -0.257 nan 8.300 nan 0.000 0.489 76 L N 0.454 121.568 121.223 -0.182 0.000 2.083 76 L HA -0.178 4.161 4.340 -0.000 0.000 0.209 76 L C 2.150 178.967 176.870 -0.087 0.000 1.083 76 L CA 1.607 56.293 54.840 -0.255 0.000 0.752 76 L CB -0.914 41.115 42.059 -0.050 0.000 0.899 76 L HN 0.144 nan 8.230 nan 0.000 0.433 77 I N -0.587 120.010 120.570 0.045 0.000 2.315 77 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 77 I C 2.724 178.881 176.117 0.068 0.000 1.117 77 I CA 1.588 62.961 61.300 0.121 0.000 1.404 77 I CB -1.624 36.423 38.000 0.078 0.000 1.071 77 I HN 0.514 nan 8.210 nan 0.000 0.419 78 S N 0.916 116.615 115.700 -0.001 0.000 2.382 78 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 78 S C 2.107 176.679 174.600 -0.047 0.000 1.027 78 S CA 1.342 59.543 58.200 0.003 0.000 0.991 78 S CB -0.760 62.474 63.200 0.056 0.000 0.823 78 S HN 0.215 nan 8.310 nan 0.000 0.469 79 V N 0.600 120.392 119.914 -0.203 0.000 2.307 79 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 79 V C 2.263 178.301 176.094 -0.094 0.000 1.045 79 V CA 1.979 64.161 62.300 -0.197 0.000 1.024 79 V CB -1.119 30.462 31.823 -0.403 0.000 0.651 79 V HN 0.548 nan 8.190 nan 0.000 0.449 80 Y N 0.672 120.932 120.300 -0.067 0.000 2.114 80 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 80 Y C 2.737 178.643 175.900 0.011 0.000 1.165 80 Y CA 1.879 59.967 58.100 -0.021 0.000 1.148 80 Y CB -0.235 38.206 38.460 -0.033 0.000 0.972 80 Y HN 0.292 nan 8.280 nan 0.000 0.504 81 N N 0.037 118.837 118.700 0.167 0.000 2.188 81 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 81 N C 1.776 177.339 175.510 0.088 0.000 1.018 81 N CA 1.286 54.401 53.050 0.109 0.000 0.858 81 N CB -0.294 38.238 38.487 0.075 0.000 0.989 81 N HN 0.361 nan 8.380 nan 0.000 0.426 82 E N 1.066 121.307 120.200 0.068 0.000 2.077 82 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 82 E C 2.017 178.657 176.600 0.066 0.000 0.989 82 E CA 0.871 57.302 56.400 0.052 0.000 0.800 82 E CB -0.220 29.503 29.700 0.038 0.000 0.746 82 E HN 0.305 nan 8.360 nan 0.000 0.452 83 L N -0.284 120.998 121.223 0.098 0.000 2.109 83 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 83 L C 2.455 179.448 176.870 0.206 0.000 1.086 83 L CA 0.654 55.576 54.840 0.138 0.000 0.760 83 L CB -0.348 41.806 42.059 0.157 0.000 0.910 83 L HN 0.183 nan 8.230 nan 0.000 0.437 84 L N -0.165 121.185 121.223 0.213 0.000 2.191 84 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 84 L C 2.809 179.798 176.870 0.198 0.000 1.103 84 L CA 0.924 55.912 54.840 0.246 0.000 0.769 84 L CB -0.606 41.551 42.059 0.164 0.000 0.908 84 L HN 0.239 nan 8.230 nan 0.000 0.438 85 A N -0.154 122.730 122.820 0.107 0.000 2.019 85 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 85 A C 2.371 179.948 177.584 -0.012 0.000 1.164 85 A CA 1.661 53.727 52.037 0.050 0.000 0.644 85 A CB -0.442 18.575 19.000 0.028 0.000 0.805 85 A HN 0.339 nan 8.150 nan 0.000 0.449 86 K N -1.271 119.075 120.400 -0.089 0.000 2.160 86 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 86 K C 0.246 176.561 176.600 -0.475 0.000 1.047 86 K CA 1.517 57.601 56.287 -0.338 0.000 0.930 86 K CB -0.223 31.943 32.500 -0.558 0.000 0.720 86 K HN 0.516 nan 8.250 nan 0.000 0.450 87 F N 0.334 120.303 119.950 0.030 0.000 2.708 87 F HA 0.229 4.756 4.527 -0.000 0.000 0.300 87 F C 0.324 176.136 175.800 0.020 0.000 1.118 87 F CA -0.346 57.670 58.000 0.027 0.000 1.307 87 F CB -0.131 38.889 39.000 0.032 0.000 0.986 87 F HN 0.125 nan 8.300 nan 0.000 0.522 88 N N 1.273 120.044 118.700 0.118 0.000 2.747 88 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 88 N C -0.642 174.921 175.510 0.089 0.000 1.107 88 N CA 0.173 53.272 53.050 0.081 0.000 0.707 88 N CB -0.290 38.236 38.487 0.065 0.000 1.054 88 N HN 0.040 nan 8.380 nan 0.000 0.555 89 K N 0.751 121.219 120.400 0.114 0.000 2.267 89 K HA 0.562 4.882 4.320 -0.000 0.000 0.246 89 K C 0.096 176.736 176.600 0.067 0.000 0.954 89 K CA -0.487 55.851 56.287 0.086 0.000 0.824 89 K CB 1.677 34.236 32.500 0.097 0.000 1.167 89 K HN 0.151 nan 8.250 nan 0.000 0.431 90 L N 0.089 121.337 121.223 0.041 0.000 2.322 90 L HA 0.690 5.029 4.340 -0.000 0.000 0.269 90 L C 0.662 177.541 176.870 0.015 0.000 1.012 90 L CA -1.120 53.739 54.840 0.031 0.000 0.815 90 L CB 2.001 44.071 42.059 0.018 0.000 1.295 90 L HN 0.640 nan 8.230 nan 0.000 0.438 91 G N -0.372 108.435 108.800 0.011 0.000 2.495 91 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 91 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 91 G C -0.918 173.969 174.900 -0.022 0.000 1.257 91 G CA -0.553 44.535 45.100 -0.019 0.000 0.962 91 G HN 0.751 nan 8.290 nan 0.000 0.483 92 G N -0.343 108.431 108.800 -0.043 0.000 2.432 92 G HA2 0.539 4.499 3.960 -0.000 0.000 0.331 92 G HA3 0.539 4.499 3.960 -0.000 0.000 0.331 92 G C -0.604 174.266 174.900 -0.049 0.000 1.170 92 G CA -0.580 44.496 45.100 -0.039 0.000 0.943 92 G HN 0.672 nan 8.290 nan 0.000 0.483 93 Q N 0.867 120.647 119.800 -0.033 0.000 2.274 93 Q HA 0.434 4.773 4.340 -0.000 0.000 0.256 93 Q C -0.842 175.135 176.000 -0.039 0.000 0.927 93 Q CA -0.501 55.284 55.803 -0.030 0.000 0.939 93 Q CB 0.815 29.548 28.738 -0.008 0.000 1.201 93 Q HN 0.278 nan 8.270 nan 0.000 0.426 94 I N 5.782 126.326 120.570 -0.042 0.000 2.418 94 I HA 0.347 4.516 4.170 -0.000 0.000 0.287 94 I C -0.618 175.487 176.117 -0.021 0.000 1.008 94 I CA -0.639 60.635 61.300 -0.044 0.000 1.104 94 I CB 1.401 39.361 38.000 -0.067 0.000 1.264 94 I HN 0.691 nan 8.210 nan 0.000 0.438 95 L N 6.921 128.130 121.223 -0.023 0.000 2.313 95 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 95 L C -0.512 176.338 176.870 -0.032 0.000 1.013 95 L CA -0.486 54.345 54.840 -0.015 0.000 0.816 95 L CB 1.891 43.942 42.059 -0.013 0.000 1.236 95 L HN 0.384 nan 8.230 nan 0.000 0.419 96 L N 2.176 123.384 121.223 -0.025 0.000 2.376 96 L HA 0.714 5.054 4.340 -0.000 0.000 0.258 96 L C -0.138 176.699 176.870 -0.056 0.000 1.013 96 L CA -0.584 54.210 54.840 -0.077 0.000 0.822 96 L CB 2.747 44.757 42.059 -0.081 0.000 1.388 96 L HN 0.604 nan 8.230 nan 0.000 0.413 97 T N -3.081 111.407 114.554 -0.109 0.000 2.916 97 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 97 T C 0.900 175.568 174.700 -0.054 0.000 1.064 97 T CA -0.069 61.993 62.100 -0.064 0.000 1.011 97 T CB 1.761 70.588 68.868 -0.068 0.000 1.152 97 T HN 0.668 nan 8.240 nan 0.000 0.510 98 G N 0.776 109.549 108.800 -0.044 0.000 2.442 98 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.219 98 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.219 98 G C 1.385 176.225 174.900 -0.099 0.000 1.141 98 G CA 1.096 46.130 45.100 -0.110 0.000 0.763 98 G HN 0.761 nan 8.290 nan 0.000 0.554 99 K N 0.985 121.329 120.400 -0.093 0.000 2.097 99 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 99 K C 2.005 178.542 176.600 -0.105 0.000 1.049 99 K CA 1.378 57.617 56.287 -0.081 0.000 0.933 99 K CB -0.372 32.090 32.500 -0.064 0.000 0.717 99 K HN 0.166 nan 8.250 nan 0.000 0.442 100 D N -0.317 119.983 120.400 -0.166 0.000 2.149 100 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 100 D C 1.621 177.732 176.300 -0.314 0.000 0.990 100 D CA 1.185 55.034 54.000 -0.252 0.000 0.839 100 D CB -0.215 40.372 40.800 -0.355 0.000 0.948 100 D HN 0.281 nan 8.370 nan 0.000 0.460 101 F N 0.515 120.334 119.950 -0.217 0.000 2.451 101 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 101 F C 2.026 177.588 175.800 -0.397 0.000 1.101 101 F CA 0.437 58.205 58.000 -0.386 0.000 1.436 101 F CB 0.061 38.871 39.000 -0.317 0.000 1.074 101 F HN -0.142 nan 8.300 nan 0.000 0.553 102 D N -0.488 119.874 120.400 -0.063 0.000 2.289 102 D HA -0.080 4.560 4.640 -0.000 0.000 0.207 102 D C 0.880 177.145 176.300 -0.057 0.000 0.966 102 D CA 0.349 54.329 54.000 -0.034 0.000 0.868 102 D CB 0.149 40.949 40.800 -0.000 0.000 0.943 102 D HN -0.010 nan 8.370 nan 0.000 0.514 103 S N -0.216 115.430 115.700 -0.090 0.000 2.430 103 S HA 0.219 4.689 4.470 -0.000 0.000 0.289 103 S C 1.127 175.676 174.600 -0.084 0.000 1.143 103 S CA -0.684 57.474 58.200 -0.070 0.000 1.067 103 S CB 0.671 63.833 63.200 -0.064 0.000 0.964 103 S HN 0.115 nan 8.310 nan 0.000 0.485 104 R N 3.526 123.995 120.500 -0.052 0.000 2.091 104 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 104 R C 2.184 178.441 176.300 -0.072 0.000 1.136 104 R CA 1.608 57.681 56.100 -0.044 0.000 0.959 104 R CB -0.238 30.055 30.300 -0.012 0.000 0.856 104 R HN 0.674 nan 8.270 nan 0.000 0.437 105 K N 0.819 121.173 120.400 -0.077 0.000 2.025 105 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 105 K C 2.119 178.647 176.600 -0.119 0.000 1.049 105 K CA 1.411 57.619 56.287 -0.131 0.000 0.933 105 K CB -0.101 32.369 32.500 -0.050 0.000 0.714 105 K HN 0.144 nan 8.250 nan 0.000 0.438 106 A N 0.585 123.386 122.820 -0.032 0.000 1.898 106 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 106 A C 2.168 179.738 177.584 -0.023 0.000 1.181 106 A CA 2.104 54.143 52.037 0.004 0.000 0.620 106 A CB -0.980 17.985 19.000 -0.058 0.000 0.819 106 A HN 0.463 nan 8.150 nan 0.000 0.442 107 T N -0.408 114.103 114.554 -0.072 0.000 2.746 107 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 107 T C 1.983 176.747 174.700 0.107 0.000 1.039 107 T CA 1.645 63.744 62.100 -0.002 0.000 1.142 107 T CB -0.146 68.682 68.868 -0.066 0.000 0.866 107 T HN 0.575 nan 8.240 nan 0.000 0.444 108 K N -0.012 120.388 120.400 -0.001 0.000 2.057 108 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 108 K C 2.289 178.882 176.600 -0.012 0.000 1.050 108 K CA 1.121 57.396 56.287 -0.020 0.000 0.935 108 K CB -0.109 32.314 32.500 -0.128 0.000 0.715 108 K HN 0.368 nan 8.250 nan 0.000 0.439 109 H N -0.028 119.053 119.070 0.018 0.000 2.352 109 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 109 H C 1.974 177.289 175.328 -0.023 0.000 1.097 109 H CA 1.583 57.627 56.048 -0.007 0.000 1.311 109 H CB -0.289 29.460 29.762 -0.021 0.000 1.377 109 H HN 0.365 nan 8.280 nan 0.000 0.504 110 A N 0.890 123.776 122.820 0.110 0.000 1.897 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 110 A C 2.436 179.944 177.584 -0.126 0.000 1.181 110 A CA 1.560 53.590 52.037 -0.011 0.000 0.620 110 A CB -0.328 18.687 19.000 0.026 0.000 0.821 110 A HN 0.341 nan 8.150 nan 0.000 0.443 111 K N -0.271 120.153 120.400 0.039 0.000 2.097 111 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 111 K C 1.722 178.309 176.600 -0.023 0.000 1.049 111 K CA 1.537 57.840 56.287 0.027 0.000 0.933 111 K CB -0.184 32.487 32.500 0.285 0.000 0.717 111 K HN 0.406 nan 8.250 nan 0.000 0.442 112 N N 0.781 119.491 118.700 0.016 0.000 2.069 112 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 112 N C 1.650 177.147 175.510 -0.022 0.000 1.031 112 N CA 1.624 54.682 53.050 0.013 0.000 0.852 112 N CB -0.493 38.025 38.487 0.051 0.000 1.018 112 N HN 0.311 nan 8.380 nan 0.000 0.423 113 A N 1.007 123.800 122.820 -0.044 0.000 1.873 113 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 113 A C 2.393 179.914 177.584 -0.104 0.000 1.186 113 A CA 0.862 52.859 52.037 -0.066 0.000 0.616 113 A CB -0.693 18.264 19.000 -0.071 0.000 0.823 113 A HN 0.212 nan 8.150 nan 0.000 0.442 114 I N 0.018 120.479 120.570 -0.181 0.000 2.163 114 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 114 I C 0.733 176.773 176.117 -0.127 0.000 1.085 114 I CA 0.679 61.847 61.300 -0.220 0.000 1.347 114 I CB -0.517 37.208 38.000 -0.458 0.000 1.044 114 I HN 0.266 nan 8.210 nan 0.000 0.408 119 N N 1.794 120.487 118.700 -0.013 0.000 2.272 119 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 119 N C 1.422 176.927 175.510 -0.008 0.000 1.014 119 N CA 1.178 54.224 53.050 -0.008 0.000 0.870 119 N CB 0.147 38.630 38.487 -0.006 0.000 0.975 119 N HN 0.326 nan 8.380 nan 0.000 0.433 120 L N -0.538 120.679 121.223 -0.010 0.000 2.592 120 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 120 L C 1.209 178.075 176.870 -0.006 0.000 1.127 120 L CA -0.073 54.762 54.840 -0.008 0.000 0.884 120 L CB 0.069 42.122 42.059 -0.010 0.000 1.065 120 L HN 0.214 nan 8.230 nan 0.000 0.457 121 G N 0.968 109.762 108.800 -0.008 0.000 2.148 121 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 121 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 121 G C 0.170 175.065 174.900 -0.008 0.000 0.981 121 G CA -0.105 44.991 45.100 -0.006 0.000 0.670 121 G HN 0.298 nan 8.290 nan 0.000 0.528 122 I N 0.450 121.011 120.570 -0.015 0.000 2.396 122 I HA 0.423 4.592 4.170 -0.000 0.000 0.292 122 I C 0.598 176.694 176.117 -0.035 0.000 0.999 122 I CA -1.064 60.224 61.300 -0.020 0.000 1.310 122 I CB 1.405 39.392 38.000 -0.022 0.000 1.404 122 I HN 0.078 nan 8.210 nan 0.000 0.496 123 L N 10.031 131.229 121.223 -0.041 0.000 2.315 123 L HA 0.398 4.738 4.340 -0.000 0.000 0.283 123 L C -2.366 174.454 176.870 -0.083 0.000 1.089 123 L CA -1.528 53.272 54.840 -0.066 0.000 0.833 123 L CB 0.044 42.054 42.059 -0.080 0.000 1.170 123 L HN 0.286 nan 8.230 nan 0.000 0.442 124 P HA 0.262 nan 4.420 nan 0.000 0.276 124 P C -0.962 176.269 177.300 -0.115 0.000 1.243 124 P CA 0.255 63.294 63.100 -0.101 0.000 0.768 124 P CB 0.478 32.109 31.700 -0.116 0.000 0.856 125 I N 4.625 125.122 120.570 -0.123 0.000 2.382 125 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 125 I C 0.149 176.214 176.117 -0.086 0.000 1.007 125 I CA -0.561 60.645 61.300 -0.156 0.000 1.142 125 I CB 1.060 38.913 38.000 -0.245 0.000 1.289 125 I HN 0.122 nan 8.210 nan 0.000 0.453 126 I N 6.118 126.658 120.570 -0.049 0.000 2.392 126 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 126 I C -0.130 175.996 176.117 0.016 0.000 0.985 126 I CA -0.337 60.970 61.300 0.010 0.000 1.221 126 I CB 1.552 39.605 38.000 0.088 0.000 1.366 126 I HN 0.561 nan 8.210 nan 0.000 0.467 127 N N 3.945 122.659 118.700 0.024 0.000 2.455 127 N HA 0.208 4.948 4.740 -0.000 0.000 0.278 127 N C -1.078 174.450 175.510 0.030 0.000 1.291 127 N CA -0.685 52.382 53.050 0.028 0.000 0.780 127 N CB 2.066 40.569 38.487 0.026 0.000 1.520 127 N HN 0.550 nan 8.380 nan 0.000 0.486 128 E N 0.467 120.682 120.200 0.025 0.000 2.413 128 E HA -0.035 4.314 4.350 -0.000 0.000 0.263 128 E C -0.434 176.171 176.600 0.008 0.000 1.015 128 E CA -0.201 56.208 56.400 0.016 0.000 0.916 128 E CB 0.384 30.088 29.700 0.007 0.000 0.947 128 E HN 0.325 nan 8.360 nan 0.000 0.440 129 N N 4.060 122.758 118.700 -0.003 0.000 2.421 129 N HA -0.029 4.711 4.740 -0.000 0.000 0.260 129 N C -0.659 174.849 175.510 -0.003 0.000 1.173 129 N CA -0.021 53.025 53.050 -0.006 0.000 0.960 129 N CB 0.457 38.932 38.487 -0.019 0.000 1.273 129 N HN 0.406 nan 8.380 nan 0.000 0.497 130 D N 2.075 122.478 120.400 0.006 0.000 2.363 130 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 130 D C 1.332 177.637 176.300 0.008 0.000 1.020 130 D CA 0.191 54.196 54.000 0.009 0.000 0.892 130 D CB 0.301 41.111 40.800 0.017 0.000 0.900 130 D HN 0.620 nan 8.370 nan 0.000 0.531 131 A N 0.403 123.225 122.820 0.004 0.000 1.898 131 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 131 A C 2.244 179.827 177.584 -0.002 0.000 1.183 131 A CA 1.749 53.788 52.037 0.003 0.000 0.622 131 A CB -0.319 18.681 19.000 0.001 0.000 0.824 131 A HN 0.308 nan 8.150 nan 0.000 0.444 132 T N -4.402 110.147 114.554 -0.007 0.000 3.001 132 T HA 0.628 4.978 4.350 -0.000 0.000 0.251 132 T C 0.379 175.071 174.700 -0.012 0.000 1.040 132 T CA 0.604 62.698 62.100 -0.011 0.000 0.985 132 T CB 0.176 69.034 68.868 -0.018 0.000 1.011 132 T HN 0.861 nan 8.240 nan 0.000 0.509 133 A N 1.195 124.009 122.820 -0.011 0.000 2.539 133 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 133 A C 0.106 177.688 177.584 -0.002 0.000 1.073 133 A CA -0.995 51.035 52.037 -0.011 0.000 0.700 133 A CB 0.989 19.975 19.000 -0.022 0.000 1.296 133 A HN 0.585 nan 8.150 nan 0.000 0.405 134 I N -1.542 119.030 120.570 0.002 0.000 4.442 134 I HA 0.355 4.525 4.170 -0.000 0.000 0.331 134 I C 1.125 177.254 176.117 0.020 0.000 1.364 134 I CA 0.261 61.569 61.300 0.014 0.000 1.207 134 I CB 0.466 38.479 38.000 0.021 0.000 1.298 134 I HN 0.757 nan 8.210 nan 0.000 0.463 135 E N 2.329 122.534 120.200 0.008 0.000 2.049 135 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 135 E C 1.773 178.384 176.600 0.020 0.000 1.007 135 E CA 2.254 58.662 56.400 0.013 0.000 0.809 135 E CB 0.144 29.835 29.700 -0.016 0.000 0.749 135 E HN 0.483 nan 8.360 nan 0.000 0.450 136 E N 0.171 120.367 120.200 -0.006 0.000 2.152 136 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 136 E C 2.273 178.870 176.600 -0.006 0.000 0.983 136 E CA 0.650 57.036 56.400 -0.023 0.000 0.818 136 E CB -0.140 29.540 29.700 -0.033 0.000 0.758 136 E HN 0.476 nan 8.360 nan 0.000 0.467 137 I N 0.572 121.151 120.570 0.014 0.000 2.226 137 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 137 I C 2.323 178.477 176.117 0.062 0.000 1.100 137 I CA 0.795 62.112 61.300 0.028 0.000 1.374 137 I CB -0.085 37.934 38.000 0.031 0.000 1.057 137 I HN -0.056 nan 8.210 nan 0.000 0.413 138 V N -0.401 119.566 119.914 0.089 0.000 2.346 138 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 138 V C 0.342 176.595 176.094 0.266 0.000 1.037 138 V CA 1.218 63.611 62.300 0.156 0.000 1.029 138 V CB -0.181 31.730 31.823 0.146 0.000 0.663 138 V HN 0.309 nan 8.190 nan 0.000 0.454 139 F N -0.954 118.985 119.950 -0.017 0.000 2.839 139 F HA 0.635 5.162 4.527 -0.001 0.000 0.344 139 F C 0.268 176.024 175.800 -0.073 0.000 1.242 139 F CA 0.146 58.109 58.000 -0.063 0.000 1.091 139 F CB 1.381 40.249 39.000 -0.221 0.000 1.374 139 F HN 0.090 nan 8.300 nan 0.000 0.553 140 G N 3.959 112.474 108.800 -0.476 0.000 2.797 140 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.195 140 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.195 140 G C 0.228 174.980 174.900 -0.247 0.000 1.026 140 G CA 0.127 44.971 45.100 -0.426 0.000 0.759 140 G HN 1.041 nan 8.290 nan 0.000 0.475 141 D N 0.580 120.883 120.400 -0.161 0.000 2.701 141 D HA -0.165 4.474 4.640 -0.000 0.000 0.235 141 D C 0.901 177.141 176.300 -0.099 0.000 1.155 141 D CA 1.865 55.793 54.000 -0.120 0.000 0.649 141 D CB -1.242 39.467 40.800 -0.151 0.000 1.050 141 D HN 0.784 nan 8.370 nan 0.000 0.425 142 N N -1.089 117.559 118.700 -0.085 0.000 2.979 142 N HA -0.152 4.588 4.740 -0.000 0.000 0.234 142 N C 0.298 175.767 175.510 -0.068 0.000 0.938 142 N CA 1.105 54.121 53.050 -0.056 0.000 0.961 142 N CB -1.265 37.206 38.487 -0.026 0.000 1.089 142 N HN 0.446 nan 8.380 nan 0.000 0.576 143 D N -0.128 120.208 120.400 -0.107 0.000 2.084 143 D HA -0.050 4.589 4.640 -0.000 0.000 0.194 143 D C 1.785 178.024 176.300 -0.101 0.000 0.990 143 D CA 1.682 55.614 54.000 -0.113 0.000 0.826 143 D CB -0.319 40.386 40.800 -0.158 0.000 0.971 143 D HN 0.323 nan 8.370 nan 0.000 0.453 144 S N -0.176 115.458 115.700 -0.111 0.000 2.368 144 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 144 S C 1.941 176.490 174.600 -0.087 0.000 1.029 144 S CA 0.473 58.613 58.200 -0.099 0.000 0.988 144 S CB -0.377 62.748 63.200 -0.126 0.000 0.838 144 S HN 0.124 nan 8.310 nan 0.000 0.462 145 L N 2.135 123.307 121.223 -0.084 0.000 2.013 145 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 145 L C 2.588 179.462 176.870 0.006 0.000 1.073 145 L CA 2.556 57.386 54.840 -0.015 0.000 0.753 145 L CB -0.970 41.119 42.059 0.051 0.000 0.890 145 L HN 0.549 nan 8.230 nan 0.000 0.432 146 S N -0.970 114.730 115.700 -0.001 0.000 2.399 146 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 146 S C 2.074 176.657 174.600 -0.028 0.000 1.022 146 S CA 0.817 59.023 58.200 0.011 0.000 0.983 146 S CB -0.874 62.327 63.200 0.002 0.000 0.803 146 S HN 0.496 nan 8.310 nan 0.000 0.480 147 A N 0.647 123.426 122.820 -0.068 0.000 1.897 147 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 147 A C 2.000 179.476 177.584 -0.179 0.000 1.181 147 A CA 1.103 53.091 52.037 -0.081 0.000 0.620 147 A CB -1.146 17.797 19.000 -0.095 0.000 0.821 147 A HN 0.587 nan 8.150 nan 0.000 0.443 148 Y N 0.032 119.993 120.300 -0.566 0.000 2.224 148 Y HA -0.159 4.390 4.550 -0.000 0.000 0.289 148 Y C 2.916 178.339 175.900 -0.795 0.000 1.146 148 Y CA 1.113 58.742 58.100 -0.784 0.000 1.182 148 Y CB -0.254 37.444 38.460 -1.270 0.000 0.983 148 Y HN 0.354 nan 8.280 nan 0.000 0.524 149 A N -0.426 122.125 122.820 -0.448 0.000 1.902 149 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 149 A C 2.243 179.783 177.584 -0.074 0.000 1.181 149 A CA 2.250 54.186 52.037 -0.169 0.000 0.623 149 A CB -1.236 17.950 19.000 0.311 0.000 0.818 149 A HN 0.414 nan 8.150 nan 0.000 0.443 150 T N -1.175 113.364 114.554 -0.026 0.000 2.684 150 T HA -0.204 4.145 4.350 -0.000 0.000 0.267 150 T C 1.895 176.563 174.700 -0.054 0.000 1.036 150 T CA 1.551 63.654 62.100 0.005 0.000 1.148 150 T CB -0.518 68.356 68.868 0.011 0.000 0.863 150 T HN 0.720 nan 8.240 nan 0.000 0.436 151 H N -0.066 118.855 119.070 -0.249 0.000 2.276 151 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 151 H C 1.966 177.030 175.328 -0.440 0.000 1.073 151 H CA 1.491 57.278 56.048 -0.435 0.000 1.311 151 H CB -0.340 28.950 29.762 -0.786 0.000 1.379 151 H HN 0.407 nan 8.280 nan 0.000 0.494 152 F N -0.073 119.595 119.950 -0.470 0.000 2.502 152 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 152 F C 1.436 177.035 175.800 -0.336 0.000 1.111 152 F CA 0.513 58.227 58.000 -0.477 0.000 1.445 152 F CB -0.018 38.806 39.000 -0.293 0.000 1.081 152 F HN 0.086 nan 8.300 nan 0.000 0.558 153 F N -0.297 119.742 119.950 0.150 0.000 2.645 153 F HA 0.163 4.690 4.527 -0.001 0.000 0.300 153 F C -0.080 175.730 175.800 0.016 0.000 1.115 153 F CA -0.596 57.462 58.000 0.097 0.000 1.355 153 F CB -0.332 38.743 39.000 0.125 0.000 1.026 153 F HN -0.153 nan 8.300 nan 0.000 0.536 154 D N 1.117 121.542 120.400 0.042 0.000 2.699 154 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 154 D C 0.374 176.697 176.300 0.037 0.000 1.136 154 D CA 0.710 54.709 54.000 -0.001 0.000 0.668 154 D CB -1.049 39.762 40.800 0.019 0.000 1.060 154 D HN 0.361 nan 8.370 nan 0.000 0.429 155 A N -0.091 122.755 122.820 0.043 0.000 2.257 155 A HA 0.460 4.780 4.320 -0.000 0.000 0.289 155 A C 1.107 178.704 177.584 0.021 0.000 1.095 155 A CA -0.338 51.724 52.037 0.042 0.000 0.836 155 A CB 0.781 19.813 19.000 0.054 0.000 1.111 155 A HN 0.040 nan 8.150 nan 0.000 0.497 156 D N -1.221 119.191 120.400 0.020 0.000 2.388 156 D HA 0.213 4.852 4.640 -0.000 0.000 0.208 156 D C -0.461 175.856 176.300 0.028 0.000 1.035 156 D CA 0.679 54.692 54.000 0.022 0.000 0.875 156 D CB 0.648 41.464 40.800 0.026 0.000 0.984 156 D HN 0.260 nan 8.370 nan 0.000 0.508 157 L N 0.752 121.988 121.223 0.022 0.000 2.549 157 L HA 0.370 4.710 4.340 -0.000 0.000 0.259 157 L C -2.204 174.690 176.870 0.039 0.000 0.934 157 L CA -0.918 53.949 54.840 0.045 0.000 0.865 157 L CB 2.280 44.368 42.059 0.049 0.000 1.352 157 L HN -0.244 nan 8.230 nan 0.000 0.410 158 L N 5.497 126.757 121.223 0.062 0.000 2.282 158 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 158 L C -1.179 175.749 176.870 0.098 0.000 1.033 158 L CA -0.234 54.639 54.840 0.054 0.000 0.807 158 L CB 1.722 43.798 42.059 0.029 0.000 1.209 158 L HN 0.431 nan 8.230 nan 0.000 0.423 159 V N 6.997 126.969 119.914 0.097 0.000 2.328 159 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 159 V C 0.254 176.401 176.094 0.088 0.000 1.021 159 V CA -0.452 61.939 62.300 0.151 0.000 0.838 159 V CB 1.104 33.049 31.823 0.203 0.000 0.999 159 V HN 0.588 nan 8.190 nan 0.000 0.447 160 I N 6.184 126.784 120.570 0.049 0.000 2.304 160 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 160 I C -0.274 175.859 176.117 0.027 0.000 1.018 160 I CA -0.243 61.065 61.300 0.014 0.000 1.260 160 I CB 1.079 39.058 38.000 -0.035 0.000 1.390 160 I HN 0.376 nan 8.210 nan 0.000 0.475 161 L N 6.173 127.431 121.223 0.059 0.000 2.276 161 L HA 0.435 4.774 4.340 -0.000 0.000 0.286 161 L C 0.269 177.187 176.870 0.080 0.000 1.061 161 L CA 0.104 54.992 54.840 0.080 0.000 0.807 161 L CB 1.395 43.522 42.059 0.112 0.000 1.177 161 L HN 0.584 nan 8.230 nan 0.000 0.429 162 S N 0.027 115.794 115.700 0.112 0.000 2.697 162 S HA 0.296 4.766 4.470 -0.000 0.000 0.289 162 S C 0.116 174.878 174.600 0.270 0.000 1.149 162 S CA -0.543 57.746 58.200 0.150 0.000 0.850 162 S CB 1.621 64.870 63.200 0.081 0.000 1.151 162 S HN 0.764 nan 8.310 nan 0.000 0.491 163 D N 0.745 121.321 120.400 0.293 0.000 2.277 163 D HA 0.034 4.673 4.640 -0.000 0.000 0.208 163 D C 0.987 177.288 176.300 0.001 0.000 0.962 163 D CA 0.546 54.650 54.000 0.173 0.000 0.865 163 D CB -0.688 40.150 40.800 0.063 0.000 0.939 163 D HN 0.597 nan 8.370 nan 0.000 0.510 164 I N -0.590 120.010 120.570 0.051 0.000 2.472 164 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 164 I C 0.610 176.769 176.117 0.069 0.000 1.016 164 I CA -0.806 60.521 61.300 0.045 0.000 1.348 164 I CB 1.212 39.257 38.000 0.074 0.000 1.417 164 I HN -0.255 nan 8.210 nan 0.000 0.521 165 D N 2.936 123.388 120.400 0.086 0.000 2.340 165 D HA 0.274 4.914 4.640 -0.000 0.000 0.220 165 D C 0.488 176.792 176.300 0.006 0.000 1.039 165 D CA 0.231 54.263 54.000 0.053 0.000 0.866 165 D CB 0.612 41.451 40.800 0.065 0.000 0.913 165 D HN 0.886 nan 8.370 nan 0.000 0.523 166 G N -0.578 108.270 108.800 0.080 0.000 2.322 166 G HA2 0.332 4.292 3.960 -0.000 0.000 0.295 166 G HA3 0.332 4.292 3.960 -0.000 0.000 0.295 166 G C -2.144 172.842 174.900 0.142 0.000 1.369 166 G CA -1.047 44.041 45.100 -0.021 0.000 0.821 166 G HN 0.036 nan 8.290 nan 0.000 0.536 167 F N 1.010 120.875 119.950 -0.142 0.000 2.408 167 F HA 0.834 5.361 4.527 -0.000 0.000 0.344 167 F C -0.965 174.689 175.800 -0.244 0.000 1.112 167 F CA -1.663 56.295 58.000 -0.070 0.000 1.096 167 F CB 0.831 39.822 39.000 -0.015 0.000 1.129 167 F HN 0.408 nan 8.300 nan 0.000 0.486 168 Y N 3.385 123.329 120.300 -0.593 0.000 2.567 168 Y HA 0.218 4.768 4.550 -0.000 0.000 0.333 168 Y C 1.242 176.656 175.900 -0.810 0.000 1.106 168 Y CA -0.642 57.128 58.100 -0.549 0.000 1.157 168 Y CB 0.962 39.266 38.460 -0.259 0.000 1.277 168 Y HN 0.586 nan 8.280 nan 0.000 0.490 169 D N -0.545 119.637 120.400 -0.364 0.000 2.348 169 D HA -0.027 4.613 4.640 -0.000 0.000 0.216 169 D C -0.410 175.734 176.300 -0.259 0.000 0.970 169 D CA 0.776 54.575 54.000 -0.335 0.000 0.889 169 D CB 0.066 40.747 40.800 -0.199 0.000 0.912 169 D HN 0.633 nan 8.370 nan 0.000 0.524 170 K N -1.767 118.508 120.400 -0.207 0.000 2.578 170 K HA 0.266 4.586 4.320 -0.000 0.000 0.287 170 K C -0.946 175.598 176.600 -0.094 0.000 1.010 170 K CA -1.025 55.121 56.287 -0.234 0.000 0.889 170 K CB 0.285 32.469 32.500 -0.526 0.000 1.514 170 K HN -0.248 nan 8.250 nan 0.000 0.424 171 N N 2.420 121.126 118.700 0.011 0.000 2.434 171 N HA 0.032 4.772 4.740 -0.000 0.000 0.268 171 N C -1.606 173.945 175.510 0.069 0.000 1.256 171 N CA -1.622 51.481 53.050 0.088 0.000 0.914 171 N CB 0.579 39.175 38.487 0.181 0.000 1.088 171 N HN 0.393 nan 8.380 nan 0.000 0.478 172 P HA -0.015 nan 4.420 nan 0.000 0.222 172 P C 0.891 178.099 177.300 -0.154 0.000 1.153 172 P CA 0.662 63.599 63.100 -0.272 0.000 0.798 172 P CB 0.348 31.597 31.700 -0.753 0.000 0.796 173 S N 0.169 115.800 115.700 -0.115 0.000 2.399 173 S HA -0.119 4.350 4.470 -0.000 0.000 0.231 173 S C 1.857 176.411 174.600 -0.077 0.000 1.022 173 S CA 1.203 59.349 58.200 -0.089 0.000 0.983 173 S CB -0.427 62.731 63.200 -0.069 0.000 0.803 173 S HN 0.354 nan 8.310 nan 0.000 0.480 174 E N -0.677 119.499 120.200 -0.041 0.000 2.079 174 E HA 0.138 4.488 4.350 -0.000 0.000 0.191 174 E C -0.496 175.938 176.600 -0.277 0.000 0.961 174 E CA 0.385 56.687 56.400 -0.163 0.000 0.823 174 E CB 0.169 29.774 29.700 -0.157 0.000 0.789 174 E HN 0.334 nan 8.360 nan 0.000 0.459 175 F N 0.483 120.390 119.950 -0.072 0.000 2.422 175 F HA 0.102 4.628 4.527 -0.000 0.000 0.333 175 F C 1.406 177.161 175.800 -0.075 0.000 1.095 175 F CA -0.503 57.461 58.000 -0.060 0.000 1.038 175 F CB 1.697 40.669 39.000 -0.047 0.000 1.156 175 F HN -0.100 nan 8.300 nan 0.000 0.483 176 S N -0.757 115.006 115.700 0.104 0.000 2.486 176 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 176 S C 0.947 175.579 174.600 0.053 0.000 1.011 176 S CA 0.483 58.705 58.200 0.037 0.000 0.921 176 S CB -0.258 62.947 63.200 0.007 0.000 0.785 176 S HN 0.715 nan 8.310 nan 0.000 0.517 177 D N 2.078 122.533 120.400 0.092 0.000 2.336 177 D HA 0.300 4.939 4.640 -0.000 0.000 0.228 177 D C 0.461 176.795 176.300 0.057 0.000 1.120 177 D CA -0.152 53.888 54.000 0.066 0.000 0.839 177 D CB -0.182 40.655 40.800 0.062 0.000 0.932 177 D HN 0.441 nan 8.370 nan 0.000 0.509 178 A N 0.790 123.650 122.820 0.067 0.000 2.488 178 A HA 0.242 4.561 4.320 -0.000 0.000 0.249 178 A C 0.266 177.966 177.584 0.193 0.000 1.083 178 A CA -0.041 52.040 52.037 0.073 0.000 0.768 178 A CB 0.334 19.340 19.000 0.009 0.000 1.017 178 A HN 0.136 nan 8.150 nan 0.000 0.496 179 K N 1.747 122.230 120.400 0.138 0.000 2.221 179 K HA 0.307 4.627 4.320 -0.000 0.000 0.258 179 K C -0.098 176.398 176.600 -0.173 0.000 0.944 179 K CA -0.707 55.606 56.287 0.044 0.000 0.823 179 K CB 2.031 34.506 32.500 -0.041 0.000 1.113 179 K HN 0.768 nan 8.250 nan 0.000 0.431 180 R N 3.405 123.639 120.500 -0.443 0.000 2.401 180 R HA 0.130 4.470 4.340 -0.000 0.000 0.299 180 R C -0.561 175.453 176.300 -0.477 0.000 1.064 180 R CA -0.184 55.403 56.100 -0.855 0.000 1.000 180 R CB 0.242 30.104 30.300 -0.730 0.000 0.973 180 R HN 0.484 nan 8.270 nan 0.000 0.438 181 L N 5.201 126.125 121.223 -0.498 0.000 2.281 181 L HA 0.145 4.485 4.340 -0.000 0.000 0.285 181 L C 1.184 177.893 176.870 -0.269 0.000 1.074 181 L CA -0.061 54.580 54.840 -0.332 0.000 0.817 181 L CB 1.444 43.285 42.059 -0.363 0.000 1.168 181 L HN 0.726 nan 8.230 nan 0.000 0.434 182 E N 1.815 121.904 120.200 -0.185 0.000 2.140 182 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 182 E C -0.163 176.359 176.600 -0.129 0.000 0.973 182 E CA 0.782 57.102 56.400 -0.134 0.000 0.829 182 E CB 0.363 30.019 29.700 -0.073 0.000 0.781 182 E HN 0.382 nan 8.360 nan 0.000 0.466 183 K N 0.463 120.788 120.400 -0.125 0.000 2.427 183 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 183 K C -1.237 175.291 176.600 -0.121 0.000 0.931 183 K CA -0.339 55.877 56.287 -0.118 0.000 0.793 183 K CB 2.222 34.702 32.500 -0.033 0.000 1.211 183 K HN -0.107 nan 8.250 nan 0.000 0.426 184 I N 2.220 122.689 120.570 -0.167 0.000 2.533 184 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 184 I C 0.783 176.959 176.117 0.100 0.000 1.056 184 I CA -0.560 60.733 61.300 -0.012 0.000 1.057 184 I CB 1.805 39.773 38.000 -0.053 0.000 1.240 184 I HN 0.871 nan 8.210 nan 0.000 0.423 185 T N 0.563 115.213 114.554 0.160 0.000 3.010 185 T HA 0.191 4.541 4.350 -0.000 0.000 0.257 185 T C 0.165 174.997 174.700 0.220 0.000 1.020 185 T CA 0.291 62.487 62.100 0.160 0.000 0.938 185 T CB -0.075 68.857 68.868 0.108 0.000 1.049 185 T HN 0.677 nan 8.240 nan 0.000 0.522 186 H N 0.091 119.240 119.070 0.132 0.000 3.029 186 H HA 0.539 5.095 4.556 -0.000 0.000 0.358 186 H C -1.681 173.711 175.328 0.106 0.000 1.129 186 H CA -1.073 55.020 56.048 0.074 0.000 1.230 186 H CB 1.028 30.785 29.762 -0.008 0.000 1.827 186 H HN 0.010 nan 8.280 nan 0.000 0.530 187 I N 4.885 125.125 120.570 -0.549 0.000 2.291 187 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 187 I C 0.183 175.819 176.117 -0.802 0.000 1.050 187 I CA -0.468 60.640 61.300 -0.321 0.000 1.245 187 I CB 0.578 38.537 38.000 -0.069 0.000 1.405 187 I HN 0.581 nan 8.210 nan 0.000 0.478 188 K N 4.257 124.017 120.400 -1.066 0.000 2.447 188 K HA -0.060 4.260 4.320 -0.000 0.000 0.281 188 K C 1.072 177.403 176.600 -0.449 0.000 1.031 188 K CA 0.065 55.829 56.287 -0.872 0.000 1.019 188 K CB 0.990 32.639 32.500 -1.419 0.000 0.918 188 K HN 0.356 nan 8.250 nan 0.000 0.476 189 E N 3.287 123.356 120.200 -0.218 0.000 2.209 189 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 189 E C 1.458 178.040 176.600 -0.030 0.000 0.993 189 E CA 1.725 58.076 56.400 -0.081 0.000 0.819 189 E CB 0.125 29.804 29.700 -0.036 0.000 0.745 189 E HN 0.673 nan 8.360 nan 0.000 0.477 190 E N -0.800 119.355 120.200 -0.075 0.000 2.204 190 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 190 E C 1.206 177.919 176.600 0.189 0.000 0.990 190 E CA 0.956 57.373 56.400 0.027 0.000 0.821 190 E CB -0.566 29.137 29.700 0.005 0.000 0.750 190 E HN 0.366 nan 8.360 nan 0.000 0.477 191 W N 1.595 122.930 121.300 0.059 0.000 2.699 191 W HA 0.251 4.911 4.660 -0.000 0.000 0.249 191 W C 1.040 177.586 176.519 0.045 0.000 1.280 191 W CA 0.085 57.472 57.345 0.070 0.000 1.345 191 W CB -0.404 29.105 29.460 0.081 0.000 1.128 191 W HN 0.032 nan 8.180 nan 0.000 0.642 203 G N -0.239 108.808 108.800 0.413 0.000 2.384 203 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.204 203 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.204 203 G C 1.020 175.995 174.900 0.126 0.000 1.237 203 G CA 0.518 45.763 45.100 0.240 0.000 1.060 203 G HN 0.634 nan 8.290 nan 0.000 0.514 204 T N -1.889 112.687 114.554 0.037 0.000 2.915 204 T HA 0.348 4.698 4.350 -0.000 0.000 0.269 204 T C 2.425 176.973 174.700 -0.253 0.000 1.071 204 T CA 2.552 64.594 62.100 -0.096 0.000 1.132 204 T CB -0.057 68.755 68.868 -0.095 0.000 0.878 204 T HN 2.783 nan 8.240 nan 0.000 0.479 205 G N 0.241 108.864 108.800 -0.295 0.000 2.336 205 G HA2 0.299 4.259 3.960 -0.000 0.000 0.194 205 G HA3 0.299 4.259 3.960 -0.000 0.000 0.194 205 G C 0.973 175.712 174.900 -0.268 0.000 0.999 205 G CA 0.316 44.971 45.100 -0.741 0.000 0.669 205 G HN 1.547 nan 8.290 nan 0.000 0.482 206 G N -0.073 108.681 108.800 -0.076 0.000 2.575 206 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.267 206 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.267 206 G C 0.972 175.849 174.900 -0.038 0.000 1.264 206 G CA 0.664 45.766 45.100 0.004 0.000 0.935 206 G HN 1.323 nan 8.290 nan 0.000 0.568 207 I N 0.244 120.813 120.570 -0.003 0.000 2.439 207 I HA 0.022 4.192 4.170 -0.000 0.000 0.251 207 I C 2.835 178.891 176.117 -0.101 0.000 1.139 207 I CA 2.084 63.357 61.300 -0.044 0.000 1.438 207 I CB -0.175 37.839 38.000 0.023 0.000 1.085 207 I HN 0.831 nan 8.210 nan 0.000 0.427 208 V N 0.543 120.439 119.914 -0.029 0.000 2.392 208 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 208 V C 2.541 178.596 176.094 -0.065 0.000 1.059 208 V CA 2.858 65.157 62.300 -0.002 0.000 1.051 208 V CB -0.948 30.950 31.823 0.125 0.000 0.658 208 V HN 0.721 nan 8.190 nan 0.000 0.455 209 T N -2.912 111.551 114.554 -0.153 0.000 2.951 209 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 209 T C 1.847 176.428 174.700 -0.198 0.000 1.073 209 T CA 1.390 63.363 62.100 -0.212 0.000 1.134 209 T CB -0.365 68.265 68.868 -0.398 0.000 0.884 209 T HN 0.519 nan 8.240 nan 0.000 0.479 210 K N 0.931 121.202 120.400 -0.216 0.000 2.025 210 K HA 0.167 4.487 4.320 -0.000 0.000 0.207 210 K C 2.244 178.626 176.600 -0.364 0.000 1.049 210 K CA 1.197 57.323 56.287 -0.268 0.000 0.933 210 K CB -0.409 31.938 32.500 -0.255 0.000 0.714 210 K HN 0.302 nan 8.250 nan 0.000 0.438 211 L N 0.972 121.989 121.223 -0.343 0.000 2.093 211 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 211 L C 2.222 178.986 176.870 -0.178 0.000 1.085 211 L CA 1.268 55.913 54.840 -0.325 0.000 0.755 211 L CB -0.340 41.583 42.059 -0.226 0.000 0.904 211 L HN 0.135 nan 8.230 nan 0.000 0.435 212 K N 0.201 120.535 120.400 -0.111 0.000 2.057 212 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 212 K C 2.273 178.847 176.600 -0.045 0.000 1.049 212 K CA 1.353 57.613 56.287 -0.045 0.000 0.931 212 K CB -0.243 32.248 32.500 -0.016 0.000 0.714 212 K HN 0.280 nan 8.250 nan 0.000 0.440 213 A N 1.585 124.341 122.820 -0.107 0.000 1.902 213 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 213 A C 2.383 179.910 177.584 -0.095 0.000 1.181 213 A CA 1.896 53.877 52.037 -0.093 0.000 0.623 213 A CB -0.681 18.233 19.000 -0.144 0.000 0.818 213 A HN 0.339 nan 8.150 nan 0.000 0.443 214 A N -0.194 122.470 122.820 -0.261 0.000 1.902 214 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 214 A C 2.129 179.641 177.584 -0.118 0.000 1.181 214 A CA 2.077 53.920 52.037 -0.324 0.000 0.623 214 A CB -0.464 18.044 19.000 -0.820 0.000 0.818 214 A HN 0.586 nan 8.150 nan 0.000 0.443 215 K N -1.404 118.949 120.400 -0.077 0.000 2.026 215 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 215 K C 1.819 178.422 176.600 0.006 0.000 1.048 215 K CA 1.732 58.002 56.287 -0.028 0.000 0.929 215 K CB -0.403 32.085 32.500 -0.020 0.000 0.713 215 K HN 0.356 nan 8.250 nan 0.000 0.439 216 F N 1.704 121.599 119.950 -0.093 0.000 2.091 216 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 216 F C 1.671 177.446 175.800 -0.041 0.000 1.103 216 F CA 1.599 59.546 58.000 -0.089 0.000 1.228 216 F CB -0.181 38.699 39.000 -0.201 0.000 0.984 216 F HN 0.009 nan 8.300 nan 0.000 0.477 217 L N -0.471 120.731 121.223 -0.036 0.000 2.056 217 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 217 L C 2.493 179.295 176.870 -0.114 0.000 1.078 217 L CA 1.022 55.795 54.840 -0.111 0.000 0.749 217 L CB -0.704 41.345 42.059 -0.016 0.000 0.901 217 L HN 0.219 nan 8.230 nan 0.000 0.433 218 L N -0.431 120.752 121.223 -0.068 0.000 2.046 218 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 218 L C 2.416 179.208 176.870 -0.131 0.000 1.077 218 L CA 1.298 56.108 54.840 -0.049 0.000 0.747 218 L CB -0.514 41.552 42.059 0.012 0.000 0.896 218 L HN 0.292 nan 8.230 nan 0.000 0.432 219 E N -0.752 119.322 120.200 -0.209 0.000 2.267 219 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 219 E C 0.951 177.172 176.600 -0.632 0.000 0.998 219 E CA 0.972 57.148 56.400 -0.374 0.000 0.830 219 E CB -0.030 29.419 29.700 -0.419 0.000 0.751 219 E HN 0.622 nan 8.360 nan 0.000 0.491 220 H N -0.411 118.366 119.070 -0.488 0.000 2.528 220 H HA 0.183 4.738 4.556 -0.000 0.000 0.282 220 H C -0.388 174.778 175.328 -0.270 0.000 1.097 220 H CA -0.323 55.418 56.048 -0.512 0.000 1.121 220 H CB 0.359 29.565 29.762 -0.926 0.000 1.590 220 H HN 0.015 nan 8.280 nan 0.000 0.553 221 N N 1.120 119.746 118.700 -0.124 0.000 2.735 221 N HA -0.185 4.554 4.740 -0.000 0.000 0.248 221 N C -0.570 174.927 175.510 -0.023 0.000 1.083 221 N CA 0.755 53.769 53.050 -0.059 0.000 0.703 221 N CB -0.663 37.793 38.487 -0.051 0.000 1.005 221 N HN 0.347 nan 8.380 nan 0.000 0.550 222 K N 0.606 120.991 120.400 -0.025 0.000 2.288 222 K HA 0.532 4.852 4.320 -0.000 0.000 0.234 222 K C 0.862 177.485 176.600 0.038 0.000 1.037 222 K CA -0.413 55.877 56.287 0.004 0.000 0.914 222 K CB 1.696 34.187 32.500 -0.014 0.000 1.197 222 K HN 0.047 nan 8.250 nan 0.000 0.471 226 L N 6.033 127.005 121.223 -0.419 0.000 2.287 226 L HA 0.983 5.323 4.340 -0.000 0.000 0.287 226 L C -0.868 175.601 176.870 -0.669 0.000 1.022 226 L CA 0.035 54.672 54.840 -0.338 0.000 0.814 226 L CB 0.898 42.935 42.059 -0.038 0.000 1.217 226 L HN 0.848 nan 8.230 nan 0.000 0.420 227 A N 2.878 125.458 122.820 -0.400 0.000 2.583 227 A HA 0.700 5.019 4.320 -0.000 0.000 0.289 227 A C -0.893 176.665 177.584 -0.043 0.000 1.151 227 A CA -0.434 51.436 52.037 -0.279 0.000 0.695 227 A CB 1.309 20.160 19.000 -0.248 0.000 1.290 227 A HN 0.626 nan 8.150 nan 0.000 0.419 228 S N -0.802 114.910 115.700 0.020 0.000 2.549 228 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 228 S C 1.249 175.930 174.600 0.135 0.000 1.320 228 S CA 0.395 58.662 58.200 0.112 0.000 1.058 228 S CB 0.591 63.863 63.200 0.120 0.000 0.882 228 S HN 1.572 nan 8.310 nan 0.000 0.498 229 G N 3.178 112.099 108.800 0.201 0.000 2.939 229 G HA2 0.125 4.085 3.960 -0.000 0.000 0.210 229 G HA3 0.125 4.085 3.960 -0.000 0.000 0.210 229 G C 0.739 175.645 174.900 0.010 0.000 1.160 229 G CA -0.087 45.072 45.100 0.097 0.000 0.770 229 G HN 0.703 nan 8.290 nan 0.000 0.543 230 F N 0.414 120.377 119.950 0.022 0.000 2.188 230 F HA 0.203 4.729 4.527 -0.001 0.000 0.289 230 F C 0.882 176.684 175.800 0.004 0.000 1.082 230 F CA 0.257 58.267 58.000 0.016 0.000 1.282 230 F CB 0.419 39.427 39.000 0.014 0.000 1.060 230 F HN -0.011 nan 8.300 nan 0.000 0.493 231 D N 0.265 120.781 120.400 0.194 0.000 2.392 231 D HA 0.229 4.869 4.640 -0.000 0.000 0.228 231 D C 0.184 176.500 176.300 0.026 0.000 1.074 231 D CA 0.010 54.061 54.000 0.084 0.000 0.838 231 D CB 0.882 41.728 40.800 0.077 0.000 1.067 231 D HN 0.118 nan 8.370 nan 0.000 0.511 232 L N 2.872 124.066 121.223 -0.049 0.000 2.612 232 L HA 0.029 4.368 4.340 -0.000 0.000 0.230 232 L C 2.096 178.850 176.870 -0.194 0.000 1.140 232 L CA 0.115 54.852 54.840 -0.172 0.000 0.896 232 L CB -0.255 41.600 42.059 -0.339 0.000 1.065 232 L HN 0.402 nan 8.230 nan 0.000 0.447 233 S N -0.958 114.697 115.700 -0.075 0.000 2.383 233 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 233 S C 1.869 176.483 174.600 0.023 0.000 1.026 233 S CA 0.876 59.053 58.200 -0.038 0.000 0.981 233 S CB -0.479 62.721 63.200 -0.000 0.000 0.818 233 S HN 0.161 nan 8.310 nan 0.000 0.472 234 V N 2.766 122.720 119.914 0.067 0.000 2.255 234 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 234 V C 3.219 179.475 176.094 0.269 0.000 1.051 234 V CA 1.876 64.275 62.300 0.164 0.000 1.018 234 V CB -1.562 30.359 31.823 0.164 0.000 0.641 234 V HN 0.688 nan 8.190 nan 0.000 0.445 235 A N -0.561 122.404 122.820 0.241 0.000 1.877 235 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 235 A C 2.285 180.057 177.584 0.312 0.000 1.186 235 A CA 2.127 54.383 52.037 0.365 0.000 0.620 235 A CB -0.493 18.686 19.000 0.299 0.000 0.822 235 A HN 0.541 nan 8.150 nan 0.000 0.443 236 K N -0.947 119.440 120.400 -0.022 0.000 2.009 236 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 236 K C 2.139 178.845 176.600 0.177 0.000 1.049 236 K CA 1.967 58.280 56.287 0.044 0.000 0.929 236 K CB -0.456 31.947 32.500 -0.161 0.000 0.714 236 K HN 0.509 nan 8.250 nan 0.000 0.440 237 T N 0.762 115.395 114.554 0.132 0.000 2.788 237 T HA -0.141 4.208 4.350 -0.000 0.000 0.268 237 T C 1.471 176.251 174.700 0.132 0.000 1.044 237 T CA 1.107 63.278 62.100 0.119 0.000 1.139 237 T CB -0.297 68.634 68.868 0.105 0.000 0.867 237 T HN 0.172 nan 8.240 nan 0.000 0.454 238 F N 1.402 121.351 119.950 -0.002 0.000 2.113 238 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 238 F C 1.831 177.602 175.800 -0.049 0.000 1.103 238 F CA 1.140 59.058 58.000 -0.137 0.000 1.248 238 F CB -0.256 38.459 39.000 -0.475 0.000 0.999 238 F HN 0.041 nan 8.300 nan 0.000 0.475 239 L N -0.786 120.519 121.223 0.136 0.000 2.249 239 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 239 L C 1.990 178.984 176.870 0.207 0.000 1.090 239 L CA 0.638 55.565 54.840 0.145 0.000 0.802 239 L CB -0.324 41.895 42.059 0.266 0.000 0.947 239 L HN 0.168 nan 8.230 nan 0.000 0.453 240 L N -1.251 120.080 121.223 0.179 0.000 2.408 240 L HA 0.063 4.403 4.340 -0.000 0.000 0.215 240 L C 1.276 178.169 176.870 0.038 0.000 1.081 240 L CA 0.500 55.412 54.840 0.119 0.000 0.840 240 L CB 0.180 42.336 42.059 0.161 0.000 1.002 240 L HN 0.151 nan 8.230 nan 0.000 0.468 241 E N -0.873 119.341 120.200 0.024 0.000 2.583 241 E HA 0.028 4.378 4.350 -0.000 0.000 0.213 241 E C -0.671 175.899 176.600 -0.051 0.000 0.989 241 E CA -0.193 56.204 56.400 -0.006 0.000 0.991 241 E CB 0.597 30.309 29.700 0.019 0.000 1.040 241 E HN 0.152 nan 8.360 nan 0.000 0.481 242 D N 2.189 122.518 120.400 -0.118 0.000 2.720 242 D HA -0.222 4.418 4.640 -0.000 0.000 0.229 242 D C -0.211 175.997 176.300 -0.154 0.000 1.198 242 D CA 1.239 55.099 54.000 -0.233 0.000 0.639 242 D CB -0.519 40.168 40.800 -0.187 0.000 1.003 242 D HN 0.211 nan 8.370 nan 0.000 0.411 243 K N 0.916 121.271 120.400 -0.075 0.000 2.482 243 K HA 0.236 4.556 4.320 -0.000 0.000 0.251 243 K C -0.689 176.003 176.600 0.154 0.000 0.936 243 K CA -0.580 55.723 56.287 0.026 0.000 0.791 243 K CB 1.803 34.323 32.500 0.032 0.000 1.213 243 K HN -0.040 nan 8.250 nan 0.000 0.428 244 Q N 5.648 125.572 119.800 0.207 0.000 2.377 244 Q HA 0.207 4.546 4.340 -0.000 0.000 0.249 244 Q C 0.385 176.477 176.000 0.154 0.000 1.005 244 Q CA -0.199 55.752 55.803 0.246 0.000 0.912 244 Q CB 0.362 29.236 28.738 0.227 0.000 1.223 244 Q HN 0.758 nan 8.270 nan 0.000 0.459 245 I N 0.375 121.039 120.570 0.156 0.000 3.941 245 I HA 0.584 4.753 4.170 -0.000 0.000 0.335 245 I C 0.384 176.560 176.117 0.098 0.000 1.402 245 I CA -0.283 61.080 61.300 0.105 0.000 1.112 245 I CB 0.624 38.676 38.000 0.088 0.000 1.043 245 I HN 0.527 nan 8.210 nan 0.000 0.395 246 G N -0.157 108.724 108.800 0.135 0.000 2.340 246 G HA2 0.484 4.444 3.960 -0.000 0.000 0.299 246 G HA3 0.484 4.444 3.960 -0.000 0.000 0.299 246 G C -0.251 174.709 174.900 0.100 0.000 1.291 246 G CA -0.064 45.087 45.100 0.085 0.000 0.841 246 G HN 0.736 nan 8.290 nan 0.000 0.500 247 G N -1.819 106.928 108.800 -0.088 0.000 2.752 247 G HA2 0.335 4.294 3.960 -0.000 0.000 0.234 247 G HA3 0.335 4.294 3.960 -0.000 0.000 0.234 247 G C -0.208 174.503 174.900 -0.314 0.000 1.367 247 G CA 0.426 45.293 45.100 -0.389 0.000 0.879 247 G HN 1.704 nan 8.290 nan 0.000 0.563 248 T N 0.344 114.619 114.554 -0.465 0.000 2.879 248 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 248 T C -0.547 174.011 174.700 -0.236 0.000 0.993 248 T CA -0.304 61.612 62.100 -0.306 0.000 0.975 248 T CB 1.689 70.400 68.868 -0.261 0.000 0.981 248 T HN 1.098 nan 8.240 nan 0.000 0.439 249 L N 4.122 125.269 121.223 -0.127 0.000 2.296 249 L HA 0.716 5.055 4.340 -0.000 0.000 0.286 249 L C -1.640 175.137 176.870 -0.154 0.000 1.023 249 L CA -0.500 54.381 54.840 0.069 0.000 0.812 249 L CB 0.168 42.300 42.059 0.123 0.000 1.223 249 L HN 0.506 nan 8.230 nan 0.000 0.421 250 F N 4.439 124.450 119.950 0.102 0.000 2.411 250 F HA 0.622 5.148 4.527 -0.000 0.000 0.352 250 F C 0.334 176.184 175.800 0.083 0.000 1.123 250 F CA -0.352 57.698 58.000 0.084 0.000 1.044 250 F CB 1.125 40.154 39.000 0.048 0.000 1.135 250 F HN 0.639 nan 8.300 nan 0.000 0.461 251 E N 0.000 120.320 120.200 0.200 0.000 2.725 251 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 251 E CA 0.000 56.484 56.400 0.141 0.000 0.976 251 E CB 0.000 29.775 29.700 0.125 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440