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 1uli_1_D DATA FIRST_RESID 10 DATA SEQUENCE AFRTKPAPVD PSLQHEIEQF YYWEAKLLND RRFQEWFDLL AEDIHYFMPI DATA SEQUENCE RTTRIMRETA QEYSGAREYA HFDDNAQMMR GRLRKITSDV SWSENPASRT DATA SEQUENCE RHVISNVMIV DGEKPGEYHV SSVFIVYRNR LERQLDIFAG ERKDILRRTG DATA SEQUENCE SEAGFELAKR TILIDQSTIL SNNLSFFF 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.293 177.584 -0.485 0.000 1.274 10 A CA 0.000 51.842 52.037 -0.324 0.000 0.836 10 A CB 0.000 18.845 19.000 -0.259 0.000 0.831 11 F N 1.470 121.382 119.950 -0.062 0.000 2.908 11 F HA 0.442 4.969 4.527 -0.000 0.000 0.328 11 F C 1.467 177.257 175.800 -0.016 0.000 1.211 11 F CA -0.056 57.930 58.000 -0.023 0.000 1.291 11 F CB 0.671 39.666 39.000 -0.009 0.000 0.962 11 F HN 0.347 nan 8.300 nan 0.000 0.505 12 R N 0.080 120.607 120.500 0.045 0.000 2.073 12 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 12 R C 0.745 177.064 176.300 0.033 0.000 1.120 12 R CA 1.560 57.681 56.100 0.035 0.000 0.967 12 R CB 0.079 30.378 30.300 -0.001 0.000 0.862 12 R HN 0.353 nan 8.270 nan 0.000 0.436 13 T N -2.100 112.460 114.554 0.010 0.000 2.940 13 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 13 T C -0.606 174.112 174.700 0.030 0.000 1.045 13 T CA -0.996 61.114 62.100 0.018 0.000 1.018 13 T CB 1.906 70.774 68.868 -0.001 0.000 1.151 13 T HN -0.015 nan 8.240 nan 0.000 0.529 14 K N 1.697 122.122 120.400 0.041 0.000 2.447 14 K HA 0.180 4.500 4.320 -0.000 0.000 0.281 14 K C -2.183 174.441 176.600 0.040 0.000 1.031 14 K CA -1.156 55.167 56.287 0.061 0.000 1.019 14 K CB -0.281 32.249 32.500 0.051 0.000 0.918 14 K HN 0.355 nan 8.250 nan 0.000 0.476 15 P HA -0.042 nan 4.420 nan 0.000 0.265 15 P C -1.048 176.271 177.300 0.032 0.000 1.193 15 P CA -0.052 63.066 63.100 0.030 0.000 0.765 15 P CB 0.763 32.527 31.700 0.108 0.000 0.823 16 A N 5.654 128.481 122.820 0.013 0.000 2.507 16 A HA 0.299 4.619 4.320 -0.000 0.000 0.235 16 A C -1.776 175.826 177.584 0.031 0.000 1.070 16 A CA -0.730 51.318 52.037 0.019 0.000 0.768 16 A CB -1.328 17.678 19.000 0.011 0.000 1.011 16 A HN 0.439 nan 8.150 nan 0.000 0.502 17 P HA 0.330 nan 4.420 nan 0.000 0.269 17 P C -0.305 177.011 177.300 0.026 0.000 1.209 17 P CA -0.053 63.064 63.100 0.028 0.000 0.776 17 P CB 0.564 32.276 31.700 0.019 0.000 0.876 18 V N -1.340 118.588 119.914 0.023 0.000 3.019 18 V HA 0.483 4.603 4.120 -0.000 0.000 0.317 18 V C 0.041 176.131 176.094 -0.007 0.000 1.094 18 V CA -1.050 61.261 62.300 0.019 0.000 1.000 18 V CB 1.827 33.665 31.823 0.024 0.000 1.060 18 V HN 0.448 nan 8.190 nan 0.000 0.443 19 D N 2.192 122.586 120.400 -0.011 0.000 2.455 19 D HA 0.166 4.805 4.640 -0.000 0.000 0.241 19 D C -1.644 174.607 176.300 -0.081 0.000 1.138 19 D CA -0.890 53.090 54.000 -0.034 0.000 0.877 19 D CB 2.041 42.830 40.800 -0.019 0.000 1.187 19 D HN 0.431 nan 8.370 nan 0.000 0.451 20 P HA -0.134 nan 4.420 nan 0.000 0.217 20 P C 1.308 178.417 177.300 -0.318 0.000 1.148 20 P CA 0.920 63.857 63.100 -0.270 0.000 0.828 20 P CB 0.238 31.785 31.700 -0.254 0.000 0.783 21 S N -0.525 115.086 115.700 -0.148 0.000 2.359 21 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 21 S C 1.763 176.340 174.600 -0.038 0.000 1.035 21 S CA 1.199 59.362 58.200 -0.062 0.000 1.018 21 S CB -1.140 62.047 63.200 -0.023 0.000 0.876 21 S HN 0.088 nan 8.310 nan 0.000 0.448 22 L N 1.790 122.977 121.223 -0.060 0.000 2.005 22 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 22 L C 2.419 179.232 176.870 -0.095 0.000 1.072 22 L CA 1.872 56.661 54.840 -0.084 0.000 0.744 22 L CB -1.084 40.916 42.059 -0.098 0.000 0.895 22 L HN 0.174 nan 8.230 nan 0.000 0.433 23 Q N -0.767 118.985 119.800 -0.079 0.000 2.096 23 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 23 Q C 2.207 178.252 176.000 0.076 0.000 0.993 23 Q CA 2.420 58.209 55.803 -0.024 0.000 0.862 23 Q CB -0.371 28.350 28.738 -0.028 0.000 0.915 23 Q HN 0.729 nan 8.270 nan 0.000 0.416 24 H N -1.063 117.990 119.070 -0.028 0.000 2.395 24 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 24 H C 1.940 177.242 175.328 -0.043 0.000 1.070 24 H CA 0.790 56.827 56.048 -0.019 0.000 1.356 24 H CB 0.217 29.987 29.762 0.014 0.000 1.401 24 H HN 0.414 nan 8.280 nan 0.000 0.524 25 E N 1.051 121.311 120.200 0.101 0.000 2.058 25 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 25 E C 2.091 178.695 176.600 0.006 0.000 0.997 25 E CA 1.004 57.453 56.400 0.082 0.000 0.801 25 E CB 0.069 29.835 29.700 0.110 0.000 0.746 25 E HN 0.440 nan 8.360 nan 0.000 0.450 26 I N 0.632 121.103 120.570 -0.164 0.000 2.353 26 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 26 I C 2.285 178.239 176.117 -0.272 0.000 1.119 26 I CA 0.923 61.983 61.300 -0.400 0.000 1.417 26 I CB -0.185 37.525 38.000 -0.482 0.000 1.078 26 I HN 0.138 nan 8.210 nan 0.000 0.421 27 E N 0.414 120.498 120.200 -0.193 0.000 2.058 27 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 27 E C 2.227 178.360 176.600 -0.778 0.000 0.997 27 E CA 1.067 57.214 56.400 -0.422 0.000 0.801 27 E CB -0.019 29.480 29.700 -0.334 0.000 0.746 27 E HN 0.403 nan 8.360 nan 0.000 0.450 28 Q N -0.162 119.414 119.800 -0.374 0.000 2.181 28 Q HA -0.179 4.161 4.340 -0.000 0.000 0.205 28 Q C 2.003 178.015 176.000 0.019 0.000 0.980 28 Q CA 1.056 56.783 55.803 -0.126 0.000 0.862 28 Q CB -0.396 28.354 28.738 0.021 0.000 0.905 28 Q HN 0.334 nan 8.270 nan 0.000 0.429 29 F N 0.084 119.953 119.950 -0.136 0.000 2.102 29 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 29 F C 1.901 177.689 175.800 -0.020 0.000 1.105 29 F CA 1.435 59.388 58.000 -0.078 0.000 1.239 29 F CB -0.374 38.459 39.000 -0.278 0.000 0.991 29 F HN 0.037 nan 8.300 nan 0.000 0.474 30 Y N -1.629 118.658 120.300 -0.022 0.000 2.242 30 Y HA -0.271 4.279 4.550 -0.000 0.000 0.291 30 Y C 2.186 178.141 175.900 0.093 0.000 1.137 30 Y CA 0.852 58.940 58.100 -0.020 0.000 1.181 30 Y CB -0.417 38.082 38.460 0.066 0.000 0.989 30 Y HN 0.074 nan 8.280 nan 0.000 0.527 31 Y N -1.867 118.555 120.300 0.203 0.000 2.263 31 Y HA -0.281 4.269 4.550 -0.000 0.000 0.292 31 Y C 2.233 178.207 175.900 0.124 0.000 1.130 31 Y CA 0.122 58.309 58.100 0.145 0.000 1.179 31 Y CB -1.296 37.248 38.460 0.141 0.000 0.998 31 Y HN 0.361 nan 8.280 nan 0.000 0.532 32 W N 1.566 122.913 121.300 0.078 0.000 2.409 32 W HA -0.159 4.501 4.660 -0.000 0.000 0.299 32 W C 2.063 178.531 176.519 -0.086 0.000 1.203 32 W CA 1.782 59.114 57.345 -0.021 0.000 1.298 32 W CB -0.099 29.327 29.460 -0.057 0.000 1.127 32 W HN 0.213 nan 8.180 nan 0.000 0.528 33 E N 0.718 120.816 120.200 -0.170 0.000 2.085 33 E HA -0.228 4.121 4.350 -0.000 0.000 0.194 33 E C 2.242 178.722 176.600 -0.199 0.000 0.994 33 E CA 1.709 57.983 56.400 -0.210 0.000 0.801 33 E CB -0.331 29.270 29.700 -0.164 0.000 0.743 33 E HN 0.186 nan 8.360 nan 0.000 0.453 34 A N 1.493 124.241 122.820 -0.120 0.000 1.933 34 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 34 A C 2.109 179.524 177.584 -0.281 0.000 1.175 34 A CA 1.828 53.754 52.037 -0.186 0.000 0.628 34 A CB -0.492 18.522 19.000 0.023 0.000 0.814 34 A HN 0.254 nan 8.150 nan 0.000 0.444 35 K N -0.142 120.093 120.400 -0.277 0.000 2.057 35 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 35 K C 1.842 178.146 176.600 -0.494 0.000 1.049 35 K CA 1.375 57.447 56.287 -0.358 0.000 0.931 35 K CB -0.347 31.923 32.500 -0.382 0.000 0.714 35 K HN 0.465 nan 8.250 nan 0.000 0.440 36 L N 0.830 121.686 121.223 -0.612 0.000 2.017 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 36 L C 2.473 179.030 176.870 -0.522 0.000 1.073 36 L CA 1.204 55.719 54.840 -0.541 0.000 0.745 36 L CB -0.493 41.320 42.059 -0.409 0.000 0.894 36 L HN 0.248 nan 8.230 nan 0.000 0.432 37 L N -0.345 120.555 121.223 -0.538 0.000 2.027 37 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 37 L C 2.338 178.903 176.870 -0.509 0.000 1.074 37 L CA 1.113 55.584 54.840 -0.616 0.000 0.745 37 L CB -0.599 40.977 42.059 -0.804 0.000 0.898 37 L HN 0.349 nan 8.230 nan 0.000 0.433 38 N N -0.251 118.201 118.700 -0.414 0.000 2.331 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.180 38 N C 0.866 176.225 175.510 -0.252 0.000 1.019 38 N CA 1.025 53.917 53.050 -0.265 0.000 0.881 38 N CB -0.239 38.140 38.487 -0.180 0.000 0.972 38 N HN 0.290 nan 8.380 nan 0.000 0.435 39 D N 0.294 120.503 120.400 -0.319 0.000 2.340 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 39 D C 0.013 176.095 176.300 -0.363 0.000 1.081 39 D CA -0.058 53.774 54.000 -0.280 0.000 0.842 39 D CB 0.168 40.816 40.800 -0.254 0.000 0.934 39 D HN 0.128 nan 8.370 nan 0.000 0.511 40 R N 0.141 120.282 120.500 -0.599 0.000 3.525 40 R HA -0.200 4.139 4.340 -0.000 0.000 0.276 40 R C -0.242 175.568 176.300 -0.817 0.000 1.116 40 R CA 0.313 55.814 56.100 -0.999 0.000 0.745 40 R CB -2.157 27.925 30.300 -0.364 0.000 1.185 40 R HN 0.191 nan 8.270 nan 0.000 0.454 41 R N 0.841 120.948 120.500 -0.655 0.000 4.138 41 R HA 0.089 4.429 4.340 -0.000 0.000 0.206 41 R C 0.508 176.706 176.300 -0.171 0.000 1.667 41 R CA -0.111 55.796 56.100 -0.321 0.000 1.481 41 R CB -0.088 30.051 30.300 -0.267 0.000 1.388 41 R HN 0.111 nan 8.270 nan 0.000 0.776 42 F N 0.404 120.433 119.950 0.132 0.000 2.259 42 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 42 F C 2.618 178.670 175.800 0.420 0.000 1.088 42 F CA 0.895 59.080 58.000 0.307 0.000 1.358 42 F CB -0.133 39.081 39.000 0.357 0.000 1.040 42 F HN 0.241 nan 8.300 nan 0.000 0.505 43 Q N 0.986 121.021 119.800 0.392 0.000 2.050 43 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 43 Q C 1.870 178.016 176.000 0.243 0.000 0.980 43 Q CA 2.007 57.976 55.803 0.276 0.000 0.840 43 Q CB -0.330 28.500 28.738 0.152 0.000 0.898 43 Q HN 0.468 nan 8.270 nan 0.000 0.424 44 E N -1.248 119.062 120.200 0.183 0.000 2.150 44 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 44 E C 1.409 178.094 176.600 0.141 0.000 0.985 44 E CA 0.907 57.393 56.400 0.143 0.000 0.814 44 E CB -0.307 29.459 29.700 0.109 0.000 0.752 44 E HN 0.494 nan 8.360 nan 0.000 0.466 45 W N 0.340 121.637 121.300 -0.005 0.000 2.379 45 W HA -0.140 4.520 4.660 -0.000 0.000 0.307 45 W C 1.491 177.922 176.519 -0.146 0.000 1.200 45 W CA 1.286 58.559 57.345 -0.120 0.000 1.297 45 W CB -0.399 28.941 29.460 -0.201 0.000 1.140 45 W HN -0.032 nan 8.180 nan 0.000 0.507 46 F N 0.952 120.899 119.950 -0.004 0.000 2.269 46 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 46 F C 2.104 177.769 175.800 -0.224 0.000 1.082 46 F CA 1.806 59.671 58.000 -0.224 0.000 1.360 46 F CB -0.670 38.306 39.000 -0.041 0.000 1.041 46 F HN -0.192 nan 8.300 nan 0.000 0.512 47 D N 0.019 120.446 120.400 0.044 0.000 2.312 47 D HA -0.065 4.574 4.640 -0.000 0.000 0.211 47 D C 2.273 178.548 176.300 -0.042 0.000 0.964 47 D CA 0.708 54.717 54.000 0.015 0.000 0.877 47 D CB -0.190 40.647 40.800 0.061 0.000 0.924 47 D HN 0.284 nan 8.370 nan 0.000 0.515 48 L N 0.106 121.244 121.223 -0.142 0.000 2.376 48 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 48 L C 0.892 177.665 176.870 -0.162 0.000 1.133 48 L CA 0.267 55.040 54.840 -0.111 0.000 0.816 48 L CB -0.186 41.754 42.059 -0.198 0.000 0.933 48 L HN -0.069 nan 8.230 nan 0.000 0.449 49 L N 0.525 121.572 121.223 -0.294 0.000 2.380 49 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 49 L C 0.729 177.545 176.870 -0.090 0.000 1.138 49 L CA -0.509 54.189 54.840 -0.238 0.000 0.832 49 L CB 0.737 42.603 42.059 -0.321 0.000 1.124 49 L HN -0.002 nan 8.230 nan 0.000 0.454 50 A N 2.069 124.863 122.820 -0.043 0.000 2.366 50 A HA 0.093 4.413 4.320 -0.000 0.000 0.249 50 A C 1.083 178.665 177.584 -0.004 0.000 1.084 50 A CA -0.306 51.724 52.037 -0.012 0.000 0.794 50 A CB 0.477 19.480 19.000 0.005 0.000 1.034 50 A HN 0.832 nan 8.150 nan 0.000 0.491 51 E N 0.565 120.765 120.200 0.000 0.000 2.118 51 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 51 E C 0.964 177.573 176.600 0.015 0.000 0.992 51 E CA 1.915 58.319 56.400 0.006 0.000 0.804 51 E CB -0.017 29.684 29.700 0.002 0.000 0.741 51 E HN 0.750 nan 8.360 nan 0.000 0.458 52 D N -0.268 120.143 120.400 0.018 0.000 2.336 52 D HA -0.051 4.588 4.640 -0.000 0.000 0.228 52 D C 0.459 176.795 176.300 0.061 0.000 1.120 52 D CA -0.460 53.557 54.000 0.028 0.000 0.839 52 D CB -0.758 40.054 40.800 0.020 0.000 0.932 52 D HN 0.174 nan 8.370 nan 0.000 0.509 53 I N 1.692 122.303 120.570 0.067 0.000 2.826 53 I HA -0.056 4.114 4.170 -0.000 0.000 0.295 53 I C -0.395 175.844 176.117 0.203 0.000 1.213 53 I CA 0.397 61.766 61.300 0.115 0.000 1.436 53 I CB -0.002 38.042 38.000 0.074 0.000 1.348 53 I HN 0.134 nan 8.210 nan 0.000 0.570 54 H N 7.292 126.430 119.070 0.112 0.000 2.708 54 H HA 0.262 4.818 4.556 -0.000 0.000 0.320 54 H C -1.811 173.651 175.328 0.224 0.000 0.991 54 H CA -0.980 55.151 56.048 0.138 0.000 1.243 54 H CB 0.744 30.548 29.762 0.070 0.000 1.446 54 H HN 0.690 nan 8.280 nan 0.000 0.502 55 Y N 7.210 127.657 120.300 0.245 0.000 2.402 55 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 55 Y C -1.947 174.098 175.900 0.243 0.000 0.960 55 Y CA -0.835 57.365 58.100 0.167 0.000 1.228 55 Y CB 0.504 39.057 38.460 0.155 0.000 1.120 55 Y HN 0.551 nan 8.280 nan 0.000 0.491 56 F N 8.180 127.955 119.950 -0.291 0.000 2.547 56 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 56 F C -1.306 174.398 175.800 -0.160 0.000 1.121 56 F CA -1.118 56.770 58.000 -0.187 0.000 0.911 56 F CB 1.420 40.175 39.000 -0.409 0.000 1.179 56 F HN 0.466 nan 8.300 nan 0.000 0.443 57 M N 9.903 129.277 119.600 -0.377 0.000 2.037 57 M HA 0.359 4.838 4.480 -0.000 0.000 0.255 57 M C -2.858 173.178 176.300 -0.439 0.000 0.914 57 M CA -1.868 53.209 55.300 -0.370 0.000 0.986 57 M CB 1.445 34.086 32.600 0.068 0.000 1.947 57 M HN 0.208 nan 8.290 nan 0.000 0.419 58 P HA 0.160 nan 4.420 nan 0.000 0.272 58 P C -0.466 176.739 177.300 -0.159 0.000 1.223 58 P CA 0.079 62.910 63.100 -0.448 0.000 0.784 58 P CB 0.822 32.298 31.700 -0.375 0.000 0.923 59 I N 1.984 122.395 120.570 -0.265 0.000 2.648 59 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 59 I C 1.461 177.566 176.117 -0.020 0.000 1.153 59 I CA 0.279 61.414 61.300 -0.275 0.000 1.426 59 I CB 0.126 37.951 38.000 -0.293 0.000 1.381 59 I HN 0.248 nan 8.210 nan 0.000 0.571 60 R N 4.362 124.867 120.500 0.009 0.000 2.514 60 R HA 0.564 4.904 4.340 -0.000 0.000 0.301 60 R C -0.798 175.435 176.300 -0.112 0.000 0.962 60 R CA -0.452 55.556 56.100 -0.153 0.000 0.882 60 R CB 1.488 31.681 30.300 -0.177 0.000 1.143 60 R HN 0.791 nan 8.270 nan 0.000 0.452 61 T N -0.459 113.998 114.554 -0.162 0.000 2.930 61 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 61 T C -0.305 174.330 174.700 -0.108 0.000 1.052 61 T CA -0.780 61.264 62.100 -0.093 0.000 1.017 61 T CB 1.843 70.675 68.868 -0.060 0.000 1.137 61 T HN 0.364 nan 8.240 nan 0.000 0.511 62 T N 3.244 117.758 114.554 -0.066 0.000 2.749 62 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 62 T C -0.091 174.580 174.700 -0.047 0.000 0.936 62 T CA -0.732 61.334 62.100 -0.058 0.000 1.060 62 T CB 0.105 68.951 68.868 -0.038 0.000 0.904 62 T HN 0.383 nan 8.240 nan 0.000 0.500 63 R N 2.148 122.618 120.500 -0.050 0.000 2.854 63 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 63 R C 0.259 176.543 176.300 -0.027 0.000 0.994 63 R CA -1.035 55.044 56.100 -0.035 0.000 0.945 63 R CB 1.775 32.052 30.300 -0.038 0.000 1.194 63 R HN 0.740 nan 8.270 nan 0.000 0.476 64 I N -1.118 119.441 120.570 -0.018 0.000 2.882 64 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 64 I C 1.721 177.831 176.117 -0.011 0.000 1.139 64 I CA -0.528 60.764 61.300 -0.013 0.000 1.379 64 I CB 0.501 38.495 38.000 -0.009 0.000 1.410 64 I HN 0.546 nan 8.210 nan 0.000 0.594 65 M N 2.564 122.159 119.600 -0.009 0.000 2.405 65 M HA -0.294 4.186 4.480 -0.000 0.000 0.256 65 M C 2.290 178.590 176.300 -0.001 0.000 1.067 65 M CA 2.950 58.247 55.300 -0.004 0.000 1.073 65 M CB -0.515 32.083 32.600 -0.002 0.000 1.273 65 M HN 0.796 nan 8.290 nan 0.000 0.443 66 R N 0.207 120.707 120.500 0.000 0.000 2.328 66 R HA -0.086 4.254 4.340 -0.000 0.000 0.207 66 R C 0.513 176.816 176.300 0.005 0.000 1.056 66 R CA 1.314 57.416 56.100 0.003 0.000 1.016 66 R CB -0.353 29.949 30.300 0.003 0.000 0.872 66 R HN 0.515 nan 8.270 nan 0.000 0.471 67 E N 0.783 120.984 120.200 0.001 0.000 2.624 67 E HA 0.025 4.375 4.350 -0.000 0.000 0.210 67 E C 0.309 176.909 176.600 -0.000 0.000 0.997 67 E CA 0.299 56.701 56.400 0.002 0.000 0.999 67 E CB 1.169 30.868 29.700 -0.001 0.000 1.040 67 E HN 0.465 nan 8.360 nan 0.000 0.469 68 T N -1.801 112.753 114.554 -0.000 0.000 3.098 68 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 68 T C 1.896 176.605 174.700 0.015 0.000 1.145 68 T CA 0.656 62.753 62.100 -0.005 0.000 1.092 68 T CB 0.036 68.903 68.868 -0.003 0.000 0.908 68 T HN 0.132 nan 8.240 nan 0.000 0.526 69 A N 1.711 124.547 122.820 0.027 0.000 2.067 69 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 69 A C 2.154 179.772 177.584 0.056 0.000 1.158 69 A CA 0.682 52.748 52.037 0.048 0.000 0.661 69 A CB -0.428 18.597 19.000 0.041 0.000 0.801 69 A HN 0.650 nan 8.150 nan 0.000 0.452 70 Q N -0.721 119.098 119.800 0.031 0.000 2.222 70 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 70 Q C 1.315 177.313 176.000 -0.003 0.000 0.877 70 Q CA 0.307 56.127 55.803 0.028 0.000 0.958 70 Q CB 0.215 28.963 28.738 0.017 0.000 1.075 70 Q HN 0.870 nan 8.270 nan 0.000 0.483 71 E N 0.454 120.633 120.200 -0.036 0.000 2.106 71 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 71 E C -0.427 175.991 176.600 -0.303 0.000 0.984 71 E CA 0.810 57.099 56.400 -0.186 0.000 0.806 71 E CB 0.284 29.834 29.700 -0.250 0.000 0.750 71 E HN 0.295 nan 8.360 nan 0.000 0.458 72 Y N 0.889 121.196 120.300 0.012 0.000 2.387 72 Y HA 0.192 4.742 4.550 -0.000 0.000 0.336 72 Y C 0.321 176.243 175.900 0.036 0.000 1.067 72 Y CA -0.937 57.166 58.100 0.006 0.000 1.114 72 Y CB 1.714 40.175 38.460 0.002 0.000 1.208 72 Y HN -0.017 nan 8.280 nan 0.000 0.458 73 S N 1.217 117.033 115.700 0.193 0.000 2.563 73 S HA 0.389 4.859 4.470 -0.000 0.000 0.284 73 S C 0.463 175.218 174.600 0.259 0.000 1.331 73 S CA -0.278 58.027 58.200 0.174 0.000 1.047 73 S CB 0.744 64.023 63.200 0.131 0.000 0.859 73 S HN 0.894 nan 8.310 nan 0.000 0.514 74 G N 0.260 109.185 108.800 0.209 0.000 2.583 74 G HA2 0.596 4.556 3.960 -0.000 0.000 0.280 74 G HA3 0.596 4.556 3.960 -0.000 0.000 0.280 74 G C 0.980 175.977 174.900 0.161 0.000 1.376 74 G CA -0.567 44.648 45.100 0.191 0.000 1.043 74 G HN 1.094 nan 8.290 nan 0.000 0.538 75 A N -0.655 122.206 122.820 0.068 0.000 1.933 75 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 75 A C 1.882 179.467 177.584 0.002 0.000 1.175 75 A CA 0.914 52.936 52.037 -0.025 0.000 0.628 75 A CB -0.121 18.858 19.000 -0.034 0.000 0.814 75 A HN 0.388 nan 8.150 nan 0.000 0.444 76 R N 0.554 121.078 120.500 0.040 0.000 2.831 76 R HA 0.299 4.639 4.340 -0.000 0.000 0.337 76 R C -0.877 175.474 176.300 0.085 0.000 1.200 76 R CA 0.072 56.201 56.100 0.049 0.000 1.088 76 R CB 0.104 30.425 30.300 0.035 0.000 1.397 76 R HN 0.608 nan 8.270 nan 0.000 0.581 77 E N 0.126 120.398 120.200 0.119 0.000 2.336 77 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 77 E C -1.117 175.610 176.600 0.211 0.000 0.906 77 E CA -1.109 55.383 56.400 0.153 0.000 0.781 77 E CB 1.700 31.484 29.700 0.140 0.000 1.261 77 E HN -0.064 nan 8.360 nan 0.000 0.436 78 Y N 1.211 121.544 120.300 0.055 0.000 2.757 78 Y HA 0.197 4.746 4.550 -0.000 0.000 0.344 78 Y C -0.145 175.776 175.900 0.034 0.000 1.263 78 Y CA 0.427 58.551 58.100 0.039 0.000 1.493 78 Y CB 0.447 38.910 38.460 0.005 0.000 1.342 78 Y HN 0.558 nan 8.280 nan 0.000 0.627 79 A N 3.299 125.890 122.820 -0.382 0.000 2.609 79 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 79 A C 0.040 177.342 177.584 -0.470 0.000 1.096 79 A CA -0.673 51.178 52.037 -0.310 0.000 0.684 79 A CB 0.654 19.692 19.000 0.064 0.000 1.282 79 A HN 0.845 nan 8.150 nan 0.000 0.412 80 H N -0.185 118.752 119.070 -0.222 0.000 2.357 80 H HA 0.116 4.672 4.556 -0.000 0.000 0.301 80 H C -0.432 174.604 175.328 -0.486 0.000 1.082 80 H CA 1.784 57.641 56.048 -0.318 0.000 1.342 80 H CB -0.034 29.623 29.762 -0.174 0.000 1.389 80 H HN 0.488 nan 8.280 nan 0.000 0.511 81 F N -0.374 119.649 119.950 0.121 0.000 2.591 81 F HA 0.295 4.822 4.527 -0.000 0.000 0.309 81 F C -0.644 175.324 175.800 0.280 0.000 1.098 81 F CA -0.939 57.189 58.000 0.212 0.000 0.937 81 F CB 2.536 41.739 39.000 0.338 0.000 1.250 81 F HN -0.203 nan 8.300 nan 0.000 0.447 82 D N 2.094 122.800 120.400 0.509 0.000 2.881 82 D HA 0.196 4.836 4.640 -0.000 0.000 0.238 82 D C -1.832 174.721 176.300 0.421 0.000 1.368 82 D CA -0.238 54.070 54.000 0.513 0.000 0.871 82 D CB 0.471 41.525 40.800 0.423 0.000 1.516 82 D HN 0.431 nan 8.370 nan 0.000 0.544 83 D N 0.855 121.551 120.400 0.492 0.000 2.481 83 D HA 0.399 5.039 4.640 -0.000 0.000 0.244 83 D C 0.374 176.862 176.300 0.314 0.000 1.057 83 D CA -0.595 53.627 54.000 0.370 0.000 0.848 83 D CB 1.223 42.264 40.800 0.401 0.000 1.388 83 D HN 0.312 nan 8.370 nan 0.000 0.475 84 N N 0.019 118.829 118.700 0.183 0.000 2.566 84 N HA 0.500 5.240 4.740 -0.000 0.000 0.299 84 N C 0.660 176.237 175.510 0.112 0.000 1.277 84 N CA -0.735 52.388 53.050 0.121 0.000 0.965 84 N CB 0.119 38.635 38.487 0.049 0.000 1.142 84 N HN 0.270 nan 8.380 nan 0.000 0.596 85 A N -1.012 121.852 122.820 0.075 0.000 1.930 85 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 85 A C 2.032 179.650 177.584 0.057 0.000 1.175 85 A CA 1.563 53.636 52.037 0.061 0.000 0.627 85 A CB -1.066 17.955 19.000 0.036 0.000 0.815 85 A HN 0.810 nan 8.150 nan 0.000 0.443 86 Q N -0.837 118.992 119.800 0.048 0.000 2.084 86 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 86 Q C 2.077 178.108 176.000 0.052 0.000 0.978 86 Q CA 1.810 57.635 55.803 0.037 0.000 0.844 86 Q CB -0.184 28.572 28.738 0.029 0.000 0.898 86 Q HN 0.727 nan 8.270 nan 0.000 0.426 87 M N -0.498 119.151 119.600 0.082 0.000 2.132 87 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 87 M C 2.157 178.538 176.300 0.135 0.000 1.065 87 M CA 1.157 56.524 55.300 0.111 0.000 1.122 87 M CB -0.122 32.566 32.600 0.146 0.000 1.365 87 M HN 0.256 nan 8.290 nan 0.000 0.411 88 M N -0.618 119.073 119.600 0.152 0.000 2.229 88 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 88 M C 2.098 178.473 176.300 0.125 0.000 1.063 88 M CA 1.518 56.950 55.300 0.220 0.000 1.114 88 M CB -1.199 31.518 32.600 0.194 0.000 1.387 88 M HN 0.283 nan 8.290 nan 0.000 0.420 89 R N 0.068 120.578 120.500 0.018 0.000 2.081 89 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 89 R C 2.254 178.462 176.300 -0.154 0.000 1.131 89 R CA 1.565 57.593 56.100 -0.120 0.000 0.960 89 R CB -0.496 29.769 30.300 -0.059 0.000 0.856 89 R HN 0.469 nan 8.270 nan 0.000 0.436 90 G N 0.463 109.232 108.800 -0.053 0.000 2.422 90 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 90 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 90 G C 1.414 176.288 174.900 -0.044 0.000 1.146 90 G CA 0.430 45.506 45.100 -0.040 0.000 0.769 90 G HN 0.314 nan 8.290 nan 0.000 0.547 91 R N -0.565 119.949 120.500 0.023 0.000 2.096 91 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 91 R C 2.453 178.732 176.300 -0.034 0.000 1.127 91 R CA 1.074 57.245 56.100 0.119 0.000 0.968 91 R CB -0.470 30.082 30.300 0.419 0.000 0.861 91 R HN 0.397 nan 8.270 nan 0.000 0.440 92 L N 1.084 122.013 121.223 -0.489 0.000 2.046 92 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 92 L C 2.130 178.788 176.870 -0.353 0.000 1.077 92 L CA 1.730 56.057 54.840 -0.855 0.000 0.747 92 L CB -0.278 40.852 42.059 -1.549 0.000 0.896 92 L HN -0.093 nan 8.230 nan 0.000 0.432 93 R N -0.300 120.046 120.500 -0.257 0.000 2.096 93 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 93 R C 2.355 178.582 176.300 -0.123 0.000 1.127 93 R CA 1.877 57.886 56.100 -0.153 0.000 0.968 93 R CB -0.257 29.974 30.300 -0.115 0.000 0.861 93 R HN 0.483 nan 8.270 nan 0.000 0.440 94 K N 0.436 120.768 120.400 -0.114 0.000 2.062 94 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 94 K C 1.760 178.281 176.600 -0.131 0.000 1.051 94 K CA 1.258 57.479 56.287 -0.110 0.000 0.941 94 K CB -0.062 32.391 32.500 -0.078 0.000 0.719 94 K HN 0.161 nan 8.250 nan 0.000 0.440 95 I N 1.558 122.045 120.570 -0.138 0.000 3.564 95 I HA -0.067 4.102 4.170 -0.000 0.000 0.294 95 I C 0.450 176.494 176.117 -0.123 0.000 1.289 95 I CA 0.876 62.057 61.300 -0.198 0.000 1.325 95 I CB 0.174 37.948 38.000 -0.378 0.000 1.039 95 I HN 0.349 nan 8.210 nan 0.000 0.474 96 T N -3.234 111.279 114.554 -0.068 0.000 3.214 96 T HA 0.205 4.555 4.350 -0.000 0.000 0.264 96 T C 0.438 175.116 174.700 -0.036 0.000 1.012 96 T CA -0.363 61.741 62.100 0.007 0.000 0.901 96 T CB -0.042 68.844 68.868 0.030 0.000 1.070 96 T HN 0.101 nan 8.240 nan 0.000 0.561 97 S N 1.783 117.431 115.700 -0.087 0.000 2.472 97 S HA 0.372 4.842 4.470 -0.000 0.000 0.303 97 S C 0.567 175.067 174.600 -0.166 0.000 1.099 97 S CA -0.659 57.465 58.200 -0.127 0.000 1.077 97 S CB 1.021 64.120 63.200 -0.168 0.000 1.031 97 S HN 0.471 nan 8.310 nan 0.000 0.487 98 D N 2.748 123.057 120.400 -0.151 0.000 2.363 98 D HA -0.062 4.577 4.640 -0.000 0.000 0.226 98 D C 1.233 177.325 176.300 -0.347 0.000 1.020 98 D CA 0.537 54.444 54.000 -0.155 0.000 0.892 98 D CB -0.250 40.514 40.800 -0.060 0.000 0.900 98 D HN 0.322 nan 8.370 nan 0.000 0.531 99 V N -3.535 116.052 119.914 -0.545 0.000 3.319 99 V HA 0.303 4.423 4.120 -0.000 0.000 0.317 99 V C 0.581 175.805 176.094 -1.450 0.000 1.411 99 V CA -0.581 61.016 62.300 -1.172 0.000 1.112 99 V CB -0.173 31.295 31.823 -0.591 0.000 1.031 99 V HN 0.109 nan 8.190 nan 0.000 0.448 100 S N 0.710 115.914 115.700 -0.827 0.000 2.485 100 S HA 0.290 4.760 4.470 -0.000 0.000 0.312 100 S C 0.560 174.936 174.600 -0.373 0.000 1.102 100 S CA -0.536 57.335 58.200 -0.548 0.000 1.066 100 S CB -0.248 62.785 63.200 -0.278 0.000 1.102 100 S HN 0.668 nan 8.310 nan 0.000 0.519 101 W N 2.733 124.032 121.300 -0.001 0.000 2.418 101 W HA -0.077 4.583 4.660 -0.000 0.000 0.292 101 W C 2.686 179.206 176.519 0.002 0.000 1.213 101 W CA 0.530 57.876 57.345 0.002 0.000 1.283 101 W CB -0.489 28.973 29.460 0.003 0.000 1.119 101 W HN 0.795 nan 8.180 nan 0.000 0.542 102 S N 0.163 115.963 115.700 0.167 0.000 2.382 102 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 102 S C 1.181 175.817 174.600 0.061 0.000 1.027 102 S CA 1.251 59.509 58.200 0.096 0.000 0.991 102 S CB -0.267 62.962 63.200 0.049 0.000 0.823 102 S HN 0.173 nan 8.310 nan 0.000 0.469 103 E N 1.447 121.660 120.200 0.023 0.000 2.869 103 E HA 0.334 4.684 4.350 -0.000 0.000 0.207 103 E C -0.790 175.829 176.600 0.032 0.000 0.986 103 E CA -0.108 56.302 56.400 0.018 0.000 1.131 103 E CB 0.264 29.943 29.700 -0.036 0.000 1.098 103 E HN 0.512 nan 8.360 nan 0.000 0.459 104 N N 1.794 120.534 118.700 0.065 0.000 2.664 104 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 104 N C -2.888 172.729 175.510 0.178 0.000 1.222 104 N CA -1.365 51.739 53.050 0.090 0.000 0.805 104 N CB 1.436 39.939 38.487 0.028 0.000 1.399 104 N HN -0.195 nan 8.380 nan 0.000 0.547 105 P HA 0.277 nan 4.420 nan 0.000 0.272 105 P C -0.581 176.765 177.300 0.076 0.000 1.230 105 P CA -0.451 62.703 63.100 0.089 0.000 0.788 105 P CB 0.741 32.484 31.700 0.073 0.000 0.949 106 A N 2.004 124.865 122.820 0.068 0.000 2.340 106 A HA 0.381 4.701 4.320 -0.000 0.000 0.268 106 A C 0.545 178.161 177.584 0.053 0.000 1.100 106 A CA -0.271 51.809 52.037 0.072 0.000 0.803 106 A CB -0.236 18.820 19.000 0.094 0.000 1.043 106 A HN 0.520 nan 8.150 nan 0.000 0.488 107 S N 0.415 116.145 115.700 0.049 0.000 2.573 107 S HA 0.210 4.680 4.470 -0.000 0.000 0.277 107 S C 0.303 174.905 174.600 0.003 0.000 1.346 107 S CA 0.013 58.224 58.200 0.019 0.000 1.034 107 S CB 0.231 63.432 63.200 0.002 0.000 0.879 107 S HN 0.587 nan 8.310 nan 0.000 0.528 108 R N 1.759 122.252 120.500 -0.012 0.000 2.229 108 R HA 0.385 4.725 4.340 -0.000 0.000 0.332 108 R C -0.069 176.212 176.300 -0.032 0.000 0.989 108 R CA -0.412 55.681 56.100 -0.012 0.000 0.842 108 R CB 1.007 31.317 30.300 0.015 0.000 1.119 108 R HN 0.699 nan 8.270 nan 0.000 0.456 109 T N -0.184 114.333 114.554 -0.062 0.000 2.912 109 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 109 T C -0.358 174.343 174.700 0.002 0.000 1.030 109 T CA -1.092 60.958 62.100 -0.083 0.000 1.020 109 T CB 2.136 70.894 68.868 -0.184 0.000 1.056 109 T HN 0.324 nan 8.240 nan 0.000 0.480 110 R N 0.454 120.991 120.500 0.061 0.000 2.538 110 R HA 0.484 4.824 4.340 -0.000 0.000 0.292 110 R C -1.899 174.480 176.300 0.132 0.000 1.008 110 R CA -0.616 55.531 56.100 0.077 0.000 0.896 110 R CB 0.629 30.929 30.300 -0.000 0.000 1.187 110 R HN 0.837 nan 8.270 nan 0.000 0.440 111 H N 2.448 121.486 119.070 -0.052 0.000 2.623 111 H HA 0.369 4.925 4.556 -0.000 0.000 0.299 111 H C -0.650 174.700 175.328 0.037 0.000 1.052 111 H CA -0.449 55.595 56.048 -0.006 0.000 1.231 111 H CB 1.187 30.920 29.762 -0.048 0.000 1.389 111 H HN 0.162 nan 8.280 nan 0.000 0.469 112 V N 5.788 125.784 119.914 0.136 0.000 2.348 112 V HA 0.195 4.314 4.120 -0.000 0.000 0.270 112 V C -0.044 176.139 176.094 0.148 0.000 1.037 112 V CA -0.545 61.816 62.300 0.101 0.000 0.872 112 V CB 0.568 32.425 31.823 0.057 0.000 1.002 112 V HN 0.584 nan 8.190 nan 0.000 0.464 113 I N 4.024 124.692 120.570 0.162 0.000 2.377 113 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 113 I C 0.249 176.480 176.117 0.189 0.000 0.987 113 I CA 0.302 61.719 61.300 0.194 0.000 1.185 113 I CB 1.467 39.622 38.000 0.257 0.000 1.341 113 I HN 0.664 nan 8.210 nan 0.000 0.455 114 S N 3.902 119.679 115.700 0.128 0.000 2.790 114 S HA 0.484 4.954 4.470 -0.000 0.000 0.292 114 S C -0.595 174.045 174.600 0.067 0.000 1.197 114 S CA -0.491 57.777 58.200 0.114 0.000 0.851 114 S CB 0.940 64.186 63.200 0.078 0.000 1.217 114 S HN 0.694 nan 8.310 nan 0.000 0.526 115 N N -0.091 118.646 118.700 0.061 0.000 2.735 115 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 115 N C -0.608 174.919 175.510 0.029 0.000 1.083 115 N CA 0.830 53.898 53.050 0.032 0.000 0.703 115 N CB -1.874 36.607 38.487 -0.009 0.000 1.005 115 N HN 0.337 nan 8.380 nan 0.000 0.550 116 V N 0.914 120.872 119.914 0.073 0.000 2.450 116 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 116 V C 0.890 177.044 176.094 0.100 0.000 1.019 116 V CA 0.658 63.014 62.300 0.094 0.000 1.062 116 V CB 0.281 32.197 31.823 0.155 0.000 0.979 116 V HN 0.207 nan 8.190 nan 0.000 0.477 117 M N 6.700 126.361 119.600 0.102 0.000 2.321 117 M HA 0.601 5.081 4.480 -0.000 0.000 0.315 117 M C -1.018 175.489 176.300 0.346 0.000 1.052 117 M CA -0.348 55.071 55.300 0.198 0.000 0.936 117 M CB 2.362 35.089 32.600 0.212 0.000 1.639 117 M HN 0.383 nan 8.290 nan 0.000 0.433 118 I N 2.843 123.594 120.570 0.303 0.000 2.465 118 I HA 0.601 4.770 4.170 -0.000 0.000 0.291 118 I C -0.879 175.366 176.117 0.213 0.000 1.014 118 I CA -0.907 60.555 61.300 0.270 0.000 1.093 118 I CB 2.208 40.274 38.000 0.110 0.000 1.267 118 I HN 0.327 nan 8.210 nan 0.000 0.431 119 V N 4.249 124.277 119.914 0.190 0.000 2.588 119 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 119 V C -0.590 175.601 176.094 0.161 0.000 1.042 119 V CA -0.903 61.427 62.300 0.051 0.000 0.877 119 V CB 2.088 33.752 31.823 -0.264 0.000 0.996 119 V HN 0.587 nan 8.190 nan 0.000 0.425 120 D N 3.486 123.956 120.400 0.116 0.000 2.531 120 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 120 D C 0.637 176.934 176.300 -0.005 0.000 1.144 120 D CA 0.785 54.797 54.000 0.021 0.000 0.869 120 D CB 1.393 42.187 40.800 -0.010 0.000 1.160 120 D HN 0.751 nan 8.370 nan 0.000 0.484 121 G N 2.068 110.776 108.800 -0.154 0.000 2.653 121 G HA2 0.037 3.997 3.960 -0.000 0.000 0.265 121 G HA3 0.037 3.997 3.960 -0.000 0.000 0.265 121 G C 0.854 175.700 174.900 -0.090 0.000 1.237 121 G CA -0.284 44.722 45.100 -0.158 0.000 0.946 121 G HN 0.320 nan 8.290 nan 0.000 0.522 122 E N -0.535 119.642 120.200 -0.038 0.000 2.152 122 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 122 E C 0.676 177.239 176.600 -0.062 0.000 0.983 122 E CA 0.928 57.314 56.400 -0.024 0.000 0.818 122 E CB 0.104 29.813 29.700 0.015 0.000 0.758 122 E HN 0.399 nan 8.360 nan 0.000 0.467 123 K N 0.874 121.217 120.400 -0.095 0.000 2.159 123 K HA 0.325 4.645 4.320 -0.000 0.000 0.266 123 K C -2.576 173.935 176.600 -0.149 0.000 0.975 123 K CA -2.247 53.981 56.287 -0.099 0.000 0.865 123 K CB 1.368 33.819 32.500 -0.082 0.000 1.087 123 K HN -0.160 nan 8.250 nan 0.000 0.446 124 P HA -0.047 nan 4.420 nan 0.000 0.267 124 P C 0.669 177.873 177.300 -0.161 0.000 1.200 124 P CA 0.629 63.640 63.100 -0.148 0.000 0.772 124 P CB 0.545 32.191 31.700 -0.090 0.000 0.855 125 G N 0.684 109.365 108.800 -0.198 0.000 2.212 125 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.266 125 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.266 125 G C -0.039 174.744 174.900 -0.195 0.000 0.978 125 G CA -0.010 45.008 45.100 -0.136 0.000 0.632 125 G HN 0.589 nan 8.290 nan 0.000 0.537 126 E N -0.884 119.082 120.200 -0.391 0.000 2.207 126 E HA 0.689 5.038 4.350 -0.000 0.000 0.270 126 E C -1.179 175.015 176.600 -0.676 0.000 0.927 126 E CA -0.814 55.380 56.400 -0.344 0.000 0.799 126 E CB 1.347 30.906 29.700 -0.235 0.000 1.172 126 E HN 0.302 nan 8.360 nan 0.000 0.404 127 Y N 0.200 120.432 120.300 -0.113 0.000 2.421 127 Y HA 0.226 4.775 4.550 -0.000 0.000 0.339 127 Y C -0.198 175.613 175.900 -0.149 0.000 0.996 127 Y CA -1.017 57.022 58.100 -0.103 0.000 1.046 127 Y CB 1.458 39.881 38.460 -0.061 0.000 1.226 127 Y HN 0.457 nan 8.280 nan 0.000 0.445 128 H N 2.740 121.921 119.070 0.184 0.000 2.620 128 H HA 0.501 5.057 4.556 -0.000 0.000 0.313 128 H C -0.813 174.739 175.328 0.374 0.000 1.075 128 H CA -0.196 55.989 56.048 0.228 0.000 1.397 128 H CB 1.363 31.214 29.762 0.149 0.000 1.446 128 H HN 0.353 nan 8.280 nan 0.000 0.493 129 V N 2.600 122.799 119.914 0.476 0.000 2.531 129 V HA 0.173 4.293 4.120 -0.000 0.000 0.301 129 V C 0.285 176.486 176.094 0.177 0.000 1.034 129 V CA -0.805 61.728 62.300 0.389 0.000 0.865 129 V CB 1.888 33.895 31.823 0.308 0.000 0.995 129 V HN 0.707 nan 8.190 nan 0.000 0.424 130 S N 3.411 119.012 115.700 -0.164 0.000 2.489 130 S HA 0.862 5.332 4.470 -0.000 0.000 0.291 130 S C -0.200 174.281 174.600 -0.198 0.000 1.151 130 S CA 0.002 57.939 58.200 -0.439 0.000 1.082 130 S CB 1.141 63.678 63.200 -1.106 0.000 1.019 130 S HN 1.262 nan 8.310 nan 0.000 0.492 131 S N 2.648 118.255 115.700 -0.155 0.000 2.625 131 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 131 S C -0.593 173.960 174.600 -0.079 0.000 1.161 131 S CA -0.473 57.659 58.200 -0.113 0.000 0.820 131 S CB 0.904 63.993 63.200 -0.185 0.000 1.137 131 S HN 1.495 nan 8.310 nan 0.000 0.470 132 V N -0.851 119.035 119.914 -0.047 0.000 3.019 132 V HA 1.022 5.142 4.120 -0.000 0.000 0.317 132 V C -0.845 175.282 176.094 0.054 0.000 1.094 132 V CA -1.181 61.073 62.300 -0.076 0.000 1.000 132 V CB 1.046 32.795 31.823 -0.122 0.000 1.060 132 V HN 1.396 nan 8.190 nan 0.000 0.443 133 F N 0.140 120.086 119.950 -0.006 0.000 2.619 133 F HA 0.855 5.382 4.527 -0.000 0.000 0.308 133 F C -1.229 174.597 175.800 0.043 0.000 1.097 133 F CA -1.266 56.746 58.000 0.020 0.000 0.953 133 F CB 1.512 40.531 39.000 0.032 0.000 1.287 133 F HN 0.462 nan 8.300 nan 0.000 0.446 134 I N 3.257 123.991 120.570 0.272 0.000 2.354 134 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 134 I C -0.905 175.398 176.117 0.310 0.000 0.989 134 I CA -1.140 60.330 61.300 0.284 0.000 1.188 134 I CB 1.935 40.027 38.000 0.154 0.000 1.342 134 I HN 0.500 nan 8.210 nan 0.000 0.457 135 V N 7.028 127.167 119.914 0.375 0.000 2.370 135 V HA 0.238 4.357 4.120 -0.000 0.000 0.283 135 V C -0.894 175.325 176.094 0.208 0.000 1.023 135 V CA -0.676 61.662 62.300 0.063 0.000 0.857 135 V CB 1.251 32.939 31.823 -0.225 0.000 0.985 135 V HN 0.465 nan 8.190 nan 0.000 0.443 136 Y N 6.066 126.344 120.300 -0.037 0.000 2.331 136 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 136 Y C 0.155 175.988 175.900 -0.111 0.000 0.976 136 Y CA -0.503 57.580 58.100 -0.029 0.000 1.137 136 Y CB 0.750 39.193 38.460 -0.029 0.000 1.172 136 Y HN 0.544 nan 8.280 nan 0.000 0.478 137 R N 6.773 127.157 120.500 -0.193 0.000 2.451 137 R HA 0.303 4.643 4.340 -0.000 0.000 0.307 137 R C -1.764 174.405 176.300 -0.218 0.000 0.965 137 R CA -0.373 55.598 56.100 -0.216 0.000 0.865 137 R CB 1.073 31.194 30.300 -0.299 0.000 1.174 137 R HN 0.885 nan 8.270 nan 0.000 0.455 138 N N 4.281 122.911 118.700 -0.118 0.000 2.321 138 N HA 0.406 5.146 4.740 -0.000 0.000 0.299 138 N C -1.218 174.273 175.510 -0.032 0.000 1.048 138 N CA -0.412 52.588 53.050 -0.083 0.000 0.836 138 N CB 1.807 40.299 38.487 0.008 0.000 1.269 138 N HN 0.771 nan 8.380 nan 0.000 0.486 139 R N 2.705 123.191 120.500 -0.023 0.000 2.764 139 R HA 0.516 4.856 4.340 -0.000 0.000 0.270 139 R C 0.302 176.606 176.300 0.006 0.000 1.014 139 R CA -0.623 55.478 56.100 0.002 0.000 0.904 139 R CB 0.919 31.228 30.300 0.015 0.000 1.236 139 R HN 0.453 nan 8.270 nan 0.000 0.466 140 L N -1.206 120.027 121.223 0.016 0.000 6.706 140 L HA -0.425 3.915 4.340 -0.000 0.000 0.053 140 L C 1.564 178.441 176.870 0.010 0.000 1.950 140 L CA 1.737 56.587 54.840 0.016 0.000 1.620 140 L CB -1.115 40.953 42.059 0.016 0.000 2.781 140 L HN 0.873 nan 8.230 nan 0.000 1.068 141 E N -0.360 119.843 120.200 0.006 0.000 2.033 141 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 141 E C 1.458 178.059 176.600 0.001 0.000 0.979 141 E CA 1.601 58.003 56.400 0.004 0.000 0.802 141 E CB 0.093 29.794 29.700 0.001 0.000 0.763 141 E HN 0.376 nan 8.360 nan 0.000 0.449 142 R N -0.201 120.296 120.500 -0.006 0.000 2.519 142 R HA 0.144 4.484 4.340 -0.000 0.000 0.375 142 R C -0.147 176.136 176.300 -0.028 0.000 0.926 142 R CA -0.127 55.965 56.100 -0.013 0.000 1.166 142 R CB 0.855 31.148 30.300 -0.011 0.000 1.626 142 R HN 0.029 nan 8.270 nan 0.000 0.529 143 Q N 1.736 121.519 119.800 -0.029 0.000 2.313 143 Q HA 0.245 4.585 4.340 -0.000 0.000 0.266 143 Q C -1.294 174.655 176.000 -0.084 0.000 0.989 143 Q CA 0.146 55.922 55.803 -0.044 0.000 0.890 143 Q CB 0.789 29.514 28.738 -0.022 0.000 1.200 143 Q HN 0.003 nan 8.270 nan 0.000 0.396 144 L N 4.895 126.044 121.223 -0.124 0.000 2.476 144 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 144 L C -2.018 174.709 176.870 -0.239 0.000 0.965 144 L CA -0.270 54.431 54.840 -0.231 0.000 0.845 144 L CB 2.112 44.017 42.059 -0.256 0.000 1.259 144 L HN 0.611 nan 8.230 nan 0.000 0.403 145 D N 6.637 126.874 120.400 -0.272 0.000 2.502 145 D HA 0.509 5.149 4.640 -0.000 0.000 0.249 145 D C -0.514 175.552 176.300 -0.390 0.000 1.092 145 D CA 0.032 53.838 54.000 -0.324 0.000 0.839 145 D CB 2.588 43.272 40.800 -0.194 0.000 1.264 145 D HN 0.424 nan 8.370 nan 0.000 0.511 146 I N 2.115 122.428 120.570 -0.428 0.000 2.389 146 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 146 I C -0.636 175.319 176.117 -0.270 0.000 0.999 146 I CA -0.706 60.458 61.300 -0.227 0.000 1.129 146 I CB 0.848 38.782 38.000 -0.111 0.000 1.288 146 I HN 0.088 nan 8.210 nan 0.000 0.444 147 F N 4.301 124.342 119.950 0.152 0.000 2.507 147 F HA 0.847 5.374 4.527 -0.000 0.000 0.327 147 F C 0.420 176.364 175.800 0.240 0.000 1.068 147 F CA -0.572 57.586 58.000 0.263 0.000 0.965 147 F CB 1.913 41.238 39.000 0.543 0.000 1.192 147 F HN 0.443 nan 8.300 nan 0.000 0.476 148 A N 0.567 123.557 122.820 0.283 0.000 2.593 148 A HA 0.982 5.302 4.320 -0.000 0.000 0.290 148 A C -0.563 176.696 177.584 -0.541 0.000 1.126 148 A CA -0.187 51.756 52.037 -0.156 0.000 0.695 148 A CB 1.722 20.641 19.000 -0.135 0.000 1.290 148 A HN 1.365 nan 8.150 nan 0.000 0.414 149 G N -0.749 107.331 108.800 -1.201 0.000 2.315 149 G HA2 0.474 4.434 3.960 -0.000 0.000 0.294 149 G HA3 0.474 4.434 3.960 -0.000 0.000 0.294 149 G C -1.663 172.707 174.900 -0.882 0.000 1.300 149 G CA -0.132 44.396 45.100 -0.953 0.000 0.843 149 G HN 0.880 nan 8.290 nan 0.000 0.527 150 E N -0.411 119.592 120.200 -0.329 0.000 2.207 150 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 150 E C -0.530 176.114 176.600 0.072 0.000 0.927 150 E CA -0.811 55.511 56.400 -0.130 0.000 0.799 150 E CB 1.374 30.993 29.700 -0.136 0.000 1.172 150 E HN 0.413 nan 8.360 nan 0.000 0.404 151 R N 3.118 123.672 120.500 0.090 0.000 2.393 151 R HA 0.329 4.669 4.340 -0.000 0.000 0.315 151 R C -0.744 175.550 176.300 -0.009 0.000 0.952 151 R CA -0.638 55.499 56.100 0.061 0.000 0.842 151 R CB 1.574 31.924 30.300 0.084 0.000 1.163 151 R HN 0.283 nan 8.270 nan 0.000 0.450 152 K N 2.902 123.297 120.400 -0.008 0.000 2.334 152 K HA 0.250 4.570 4.320 -0.000 0.000 0.265 152 K C -0.959 175.705 176.600 0.107 0.000 1.039 152 K CA -0.636 55.671 56.287 0.032 0.000 0.920 152 K CB 1.227 33.739 32.500 0.019 0.000 1.160 152 K HN 0.387 nan 8.250 nan 0.000 0.451 153 D N 2.164 122.669 120.400 0.175 0.000 2.299 153 D HA 0.417 5.057 4.640 -0.000 0.000 0.243 153 D C -0.168 176.249 176.300 0.195 0.000 0.982 153 D CA -0.488 53.628 54.000 0.193 0.000 0.924 153 D CB 1.789 42.745 40.800 0.261 0.000 1.238 153 D HN 0.297 nan 8.370 nan 0.000 0.484 154 I N 1.680 122.324 120.570 0.123 0.000 2.330 154 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 154 I C -0.305 175.820 176.117 0.013 0.000 1.001 154 I CA -0.529 60.785 61.300 0.024 0.000 1.193 154 I CB 0.891 38.874 38.000 -0.028 0.000 1.345 154 I HN 0.032 nan 8.210 nan 0.000 0.461 155 L N 6.420 127.632 121.223 -0.018 0.000 2.343 155 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 155 L C -0.058 176.869 176.870 0.095 0.000 1.056 155 L CA -0.732 54.066 54.840 -0.069 0.000 0.804 155 L CB 1.572 43.395 42.059 -0.394 0.000 1.203 155 L HN 0.559 nan 8.230 nan 0.000 0.440 156 R N 2.163 122.749 120.500 0.144 0.000 2.513 156 R HA 0.334 4.674 4.340 -0.000 0.000 0.301 156 R C -0.548 175.827 176.300 0.124 0.000 0.968 156 R CA -0.743 55.437 56.100 0.133 0.000 0.872 156 R CB 1.595 31.908 30.300 0.022 0.000 1.177 156 R HN 0.564 nan 8.270 nan 0.000 0.444 157 R N 2.290 122.807 120.500 0.028 0.000 2.570 157 R HA 0.091 4.431 4.340 -0.000 0.000 0.277 157 R C -0.803 175.336 176.300 -0.269 0.000 1.039 157 R CA 0.750 56.612 56.100 -0.397 0.000 1.065 157 R CB 0.881 31.008 30.300 -0.289 0.000 0.964 157 R HN 0.647 nan 8.270 nan 0.000 0.428 158 T N 0.921 115.272 114.554 -0.337 0.000 2.841 158 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 158 T C 0.425 175.020 174.700 -0.174 0.000 1.166 158 T CA -0.224 61.766 62.100 -0.184 0.000 1.007 158 T CB 1.597 70.399 68.868 -0.110 0.000 1.253 158 T HN 0.626 nan 8.240 nan 0.000 0.511 159 G N 1.267 110.003 108.800 -0.108 0.000 3.284 159 G HA2 0.308 4.267 3.960 -0.000 0.000 0.236 159 G HA3 0.308 4.267 3.960 -0.000 0.000 0.236 159 G C 0.399 175.264 174.900 -0.059 0.000 1.158 159 G CA -0.198 44.850 45.100 -0.086 0.000 0.774 159 G HN 0.662 nan 8.290 nan 0.000 0.545 160 S N -0.224 115.449 115.700 -0.045 0.000 2.589 160 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 160 S C 1.131 175.720 174.600 -0.018 0.000 1.342 160 S CA -0.318 57.875 58.200 -0.011 0.000 1.005 160 S CB 1.735 64.949 63.200 0.024 0.000 0.909 160 S HN 0.421 nan 8.310 nan 0.000 0.555 161 E N 0.799 120.995 120.200 -0.006 0.000 2.150 161 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 161 E C 2.164 178.731 176.600 -0.054 0.000 0.985 161 E CA 0.810 57.180 56.400 -0.049 0.000 0.814 161 E CB -0.194 29.467 29.700 -0.065 0.000 0.752 161 E HN 0.722 nan 8.360 nan 0.000 0.466 162 A N 0.123 122.977 122.820 0.057 0.000 1.978 162 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 162 A C 2.093 179.813 177.584 0.227 0.000 1.170 162 A CA 1.752 53.901 52.037 0.187 0.000 0.636 162 A CB -0.785 18.428 19.000 0.355 0.000 0.810 162 A HN 0.448 nan 8.150 nan 0.000 0.448 163 G N -3.367 105.470 108.800 0.062 0.000 2.267 163 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 163 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 163 G C 0.139 174.777 174.900 -0.436 0.000 0.998 163 G CA 0.631 45.649 45.100 -0.138 0.000 0.620 163 G HN 0.625 nan 8.290 nan 0.000 0.529 164 F N 0.770 120.682 119.950 -0.063 0.000 2.613 164 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 164 F C 0.086 175.795 175.800 -0.151 0.000 1.075 164 F CA -0.563 57.263 58.000 -0.290 0.000 0.945 164 F CB 1.628 40.097 39.000 -0.885 0.000 1.310 164 F HN 0.290 nan 8.300 nan 0.000 0.467 165 E N 0.794 121.018 120.200 0.040 0.000 2.263 165 E HA 0.623 4.973 4.350 -0.000 0.000 0.264 165 E C -1.756 174.848 176.600 0.007 0.000 0.923 165 E CA -1.145 55.282 56.400 0.045 0.000 0.802 165 E CB 2.671 32.382 29.700 0.018 0.000 1.228 165 E HN 0.459 nan 8.360 nan 0.000 0.417 166 L N 2.182 123.429 121.223 0.040 0.000 2.268 166 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 166 L C 0.447 177.342 176.870 0.042 0.000 1.064 166 L CA 0.098 54.973 54.840 0.057 0.000 0.824 166 L CB 0.690 42.810 42.059 0.101 0.000 1.202 166 L HN 0.843 nan 8.230 nan 0.000 0.433 167 A N 4.960 127.808 122.820 0.045 0.000 1.935 167 A HA 0.132 4.451 4.320 -0.000 0.000 0.214 167 A C 0.868 178.508 177.584 0.094 0.000 1.178 167 A CA 0.614 52.682 52.037 0.053 0.000 0.640 167 A CB 0.023 19.040 19.000 0.029 0.000 0.825 167 A HN 0.613 nan 8.150 nan 0.000 0.447 168 K N -0.708 119.754 120.400 0.103 0.000 2.550 168 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 168 K C -1.469 175.197 176.600 0.109 0.000 0.943 168 K CA -0.636 55.723 56.287 0.120 0.000 0.806 168 K CB 1.620 34.191 32.500 0.118 0.000 1.289 168 K HN 0.263 nan 8.250 nan 0.000 0.435 169 R N 2.255 122.796 120.500 0.069 0.000 2.538 169 R HA 0.390 4.730 4.340 -0.000 0.000 0.292 169 R C -1.569 174.672 176.300 -0.098 0.000 1.008 169 R CA -0.363 55.739 56.100 0.004 0.000 0.896 169 R CB 2.172 32.468 30.300 -0.006 0.000 1.187 169 R HN 0.538 nan 8.270 nan 0.000 0.440 170 T N 5.911 120.425 114.554 -0.067 0.000 2.791 170 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 170 T C -0.219 174.369 174.700 -0.187 0.000 0.999 170 T CA -0.407 61.624 62.100 -0.115 0.000 0.952 170 T CB 0.582 69.438 68.868 -0.020 0.000 0.938 170 T HN 0.413 nan 8.240 nan 0.000 0.444 171 I N 4.028 124.426 120.570 -0.287 0.000 2.315 171 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 171 I C -0.205 175.771 176.117 -0.235 0.000 1.006 171 I CA -0.418 60.747 61.300 -0.224 0.000 1.265 171 I CB 0.889 38.690 38.000 -0.333 0.000 1.387 171 I HN 0.372 nan 8.210 nan 0.000 0.475 172 L N 7.628 128.767 121.223 -0.141 0.000 2.283 172 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 172 L C -0.360 176.506 176.870 -0.006 0.000 1.033 172 L CA -0.581 54.192 54.840 -0.112 0.000 0.848 172 L CB 1.035 42.984 42.059 -0.184 0.000 1.226 172 L HN 0.501 nan 8.230 nan 0.000 0.429 173 I N 2.495 123.086 120.570 0.036 0.000 2.428 173 I HA 0.120 4.289 4.170 -0.000 0.000 0.289 173 I C 0.510 176.652 176.117 0.042 0.000 1.019 173 I CA 0.162 61.470 61.300 0.013 0.000 1.351 173 I CB 1.049 39.024 38.000 -0.042 0.000 1.412 173 I HN 0.400 nan 8.210 nan 0.000 0.513 174 D N 8.343 128.745 120.400 0.003 0.000 2.934 174 D HA 0.146 4.786 4.640 -0.000 0.000 0.237 174 D C -0.495 175.814 176.300 0.016 0.000 1.158 174 D CA 0.439 54.435 54.000 -0.006 0.000 0.971 174 D CB -0.011 40.760 40.800 -0.048 0.000 1.123 174 D HN 0.552 nan 8.370 nan 0.000 0.467 175 Q N -0.620 119.200 119.800 0.032 0.000 2.391 175 Q HA 0.205 4.545 4.340 -0.000 0.000 0.279 175 Q C 0.439 176.460 176.000 0.035 0.000 1.028 175 Q CA -0.547 55.276 55.803 0.034 0.000 0.836 175 Q CB 2.135 30.913 28.738 0.067 0.000 1.414 175 Q HN 0.136 nan 8.270 nan 0.000 0.397 176 S N -0.063 115.649 115.700 0.021 0.000 2.339 176 S HA 0.111 4.581 4.470 -0.000 0.000 0.189 176 S C 0.738 175.380 174.600 0.070 0.000 0.966 176 S CA 0.199 58.416 58.200 0.030 0.000 0.925 176 S CB -0.283 62.915 63.200 -0.003 0.000 0.890 176 S HN 0.522 nan 8.310 nan 0.000 0.539 177 T N 4.259 118.842 114.554 0.048 0.000 2.867 177 T HA 0.271 4.621 4.350 -0.000 0.000 0.297 177 T C 0.125 174.857 174.700 0.053 0.000 0.989 177 T CA -0.062 62.072 62.100 0.056 0.000 1.159 177 T CB -0.169 68.719 68.868 0.033 0.000 0.928 177 T HN 0.233 nan 8.240 nan 0.000 0.538 178 I N 4.675 125.285 120.570 0.066 0.000 2.505 178 I HA 0.036 4.206 4.170 -0.000 0.000 0.287 178 I C 0.725 176.874 176.117 0.053 0.000 1.104 178 I CA 0.062 61.400 61.300 0.063 0.000 1.387 178 I CB 0.043 38.063 38.000 0.033 0.000 1.404 178 I HN 0.576 nan 8.210 nan 0.000 0.528 179 L N 6.249 127.483 121.223 0.019 0.000 2.536 179 L HA 0.279 4.619 4.340 -0.000 0.000 0.242 179 L C 0.389 177.223 176.870 -0.060 0.000 1.280 179 L CA 0.102 54.915 54.840 -0.044 0.000 1.221 179 L CB -0.338 41.658 42.059 -0.104 0.000 1.449 179 L HN 0.606 nan 8.230 nan 0.000 0.405 180 S N -0.008 115.715 115.700 0.038 0.000 2.580 180 S HA 0.117 4.587 4.470 -0.000 0.000 0.281 180 S C 0.383 175.041 174.600 0.097 0.000 1.129 180 S CA -0.687 57.572 58.200 0.099 0.000 0.862 180 S CB 0.993 64.381 63.200 0.314 0.000 1.090 180 S HN 0.692 nan 8.310 nan 0.000 0.451 181 N N 2.122 120.872 118.700 0.084 0.000 2.457 181 N HA 0.052 4.791 4.740 -0.000 0.000 0.180 181 N C 0.285 175.834 175.510 0.066 0.000 1.050 181 N CA 0.847 53.935 53.050 0.063 0.000 0.906 181 N CB -0.110 38.406 38.487 0.049 0.000 0.968 181 N HN 0.614 nan 8.380 nan 0.000 0.445 182 N N -0.520 118.234 118.700 0.090 0.000 3.106 182 N HA 0.233 4.973 4.740 -0.000 0.000 0.253 182 N C -1.707 173.832 175.510 0.048 0.000 1.506 182 N CA -0.952 52.129 53.050 0.052 0.000 0.876 182 N CB 0.810 39.318 38.487 0.035 0.000 1.452 182 N HN 0.010 nan 8.380 nan 0.000 0.542 183 L N 1.006 122.184 121.223 -0.075 0.000 2.594 183 L HA 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