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 1s7n_1_D DATA FIRST_RESID 3 DATA SEQUENCE EIIPVSTTLE LRAADESHVP ALHQLVLKNK AWLQQSLDWP QYVTSQEETR DATA SEQUENCE KHVQGNILLH QRGYAKMYLI FCQNEMAGVL SFNAIEPINK AAYIGYWLDE DATA SEQUENCE SFQGQGIMSQ SLQALMTHYA RRGDIRRFVI KCRVDNQASN AVARRNHFTL DATA SEQUENCE EGCMKQAEYL NGDYHDVNMY ARIIDAD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.672 176.600 0.119 0.000 1.382 3 E CA 0.000 56.465 56.400 0.107 0.000 0.976 3 E CB 0.000 29.808 29.700 0.179 0.000 0.812 4 I N 5.736 126.341 120.570 0.058 0.000 2.499 4 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 4 I C -0.299 175.772 176.117 -0.077 0.000 1.048 4 I CA -0.968 60.337 61.300 0.008 0.000 1.062 4 I CB 1.872 39.860 38.000 -0.019 0.000 1.238 4 I HN 0.495 nan 8.210 nan 0.000 0.426 5 I N 7.624 128.100 120.570 -0.157 0.000 2.328 5 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 5 I C -2.248 173.760 176.117 -0.182 0.000 1.012 5 I CA -1.928 59.198 61.300 -0.290 0.000 1.195 5 I CB 1.536 39.240 38.000 -0.494 0.000 1.350 5 I HN 0.185 nan 8.210 nan 0.000 0.464 6 P HA 0.084 nan 4.420 nan 0.000 0.269 6 P C 0.246 177.493 177.300 -0.089 0.000 1.209 6 P CA -0.041 63.007 63.100 -0.087 0.000 0.776 6 P CB 1.467 33.130 31.700 -0.062 0.000 0.876 7 V N 0.185 120.059 119.914 -0.068 0.000 3.161 7 V HA 0.149 4.268 4.120 -0.000 0.000 0.221 7 V C 0.830 176.898 176.094 -0.043 0.000 1.296 7 V CA 1.391 63.653 62.300 -0.064 0.000 1.306 7 V CB 0.320 32.100 31.823 -0.072 0.000 1.171 7 V HN 0.783 nan 8.190 nan 0.000 0.513 8 S N -1.055 114.624 115.700 -0.034 0.000 2.752 8 S HA 0.217 4.687 4.470 -0.000 0.000 0.284 8 S C 0.820 175.410 174.600 -0.017 0.000 1.189 8 S CA 0.444 58.631 58.200 -0.023 0.000 0.835 8 S CB 1.125 64.314 63.200 -0.019 0.000 1.192 8 S HN 0.425 nan 8.310 nan 0.000 0.506 9 T N -1.422 113.126 114.554 -0.010 0.000 2.962 9 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 9 T C 1.490 176.189 174.700 -0.000 0.000 1.088 9 T CA 1.791 63.887 62.100 -0.006 0.000 1.127 9 T CB -1.158 67.708 68.868 -0.003 0.000 0.883 9 T HN 1.007 nan 8.240 nan 0.000 0.493 10 T N -1.251 113.304 114.554 0.002 0.000 2.985 10 T HA 0.495 4.845 4.350 -0.000 0.000 0.254 10 T C 0.352 175.056 174.700 0.008 0.000 1.021 10 T CA -0.522 61.585 62.100 0.012 0.000 0.957 10 T CB -0.063 68.818 68.868 0.022 0.000 1.047 10 T HN 0.334 nan 8.240 nan 0.000 0.511 11 L N 1.786 123.005 121.223 -0.008 0.000 2.354 11 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 11 L C -0.778 176.079 176.870 -0.021 0.000 1.005 11 L CA -1.023 53.806 54.840 -0.019 0.000 0.819 11 L CB 2.167 44.202 42.059 -0.041 0.000 1.311 11 L HN 0.389 nan 8.230 nan 0.000 0.423 12 E N 2.195 122.391 120.200 -0.007 0.000 2.390 12 E HA 0.538 4.888 4.350 -0.000 0.000 0.280 12 E C -1.830 174.774 176.600 0.006 0.000 0.992 12 E CA -0.943 55.445 56.400 -0.020 0.000 0.790 12 E CB 1.980 31.666 29.700 -0.024 0.000 1.248 12 E HN 0.367 nan 8.360 nan 0.000 0.447 13 L N 1.856 123.053 121.223 -0.043 0.000 2.289 13 L HA 0.577 4.917 4.340 -0.000 0.000 0.285 13 L C 0.043 176.964 176.870 0.084 0.000 1.049 13 L CA -0.644 54.187 54.840 -0.014 0.000 0.804 13 L CB 1.105 43.034 42.059 -0.217 0.000 1.195 13 L HN 0.442 nan 8.230 nan 0.000 0.428 14 R N 2.460 123.087 120.500 0.213 0.000 2.513 14 R HA 0.587 4.927 4.340 -0.000 0.000 0.301 14 R C -0.529 175.953 176.300 0.303 0.000 0.968 14 R CA -0.849 55.374 56.100 0.205 0.000 0.872 14 R CB 2.009 32.353 30.300 0.074 0.000 1.177 14 R HN 0.722 nan 8.270 nan 0.000 0.444 15 A N 2.288 125.283 122.820 0.292 0.000 2.565 15 A HA 0.325 4.644 4.320 -0.000 0.000 0.237 15 A C 0.469 178.080 177.584 0.045 0.000 1.053 15 A CA 0.094 52.125 52.037 -0.011 0.000 0.755 15 A CB 0.137 19.015 19.000 -0.203 0.000 0.980 15 A HN 0.830 nan 8.150 nan 0.000 0.506 16 A N 2.586 125.374 122.820 -0.053 0.000 2.462 16 A HA 0.511 4.831 4.320 -0.000 0.000 0.243 16 A C 0.343 178.013 177.584 0.143 0.000 1.076 16 A CA 0.442 52.578 52.037 0.164 0.000 0.773 16 A CB 0.035 19.072 19.000 0.062 0.000 1.010 16 A HN 1.073 nan 8.150 nan 0.000 0.493 17 D N 0.527 121.076 120.400 0.250 0.000 2.599 17 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 17 D C 0.044 176.269 176.300 -0.126 0.000 1.232 17 D CA -0.479 53.471 54.000 -0.085 0.000 0.819 17 D CB 0.429 41.092 40.800 -0.228 0.000 1.401 17 D HN 0.474 nan 8.370 nan 0.000 0.429 18 E N -0.011 120.128 120.200 -0.101 0.000 2.130 18 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 18 E C 1.854 178.411 176.600 -0.072 0.000 0.998 18 E CA 1.890 58.256 56.400 -0.056 0.000 0.806 18 E CB -0.061 29.614 29.700 -0.041 0.000 0.738 18 E HN 0.580 nan 8.360 nan 0.000 0.459 19 S N 0.019 115.615 115.700 -0.173 0.000 2.469 19 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 19 S C 1.499 176.075 174.600 -0.039 0.000 0.998 19 S CA 1.059 59.180 58.200 -0.131 0.000 0.957 19 S CB -0.497 62.591 63.200 -0.186 0.000 0.764 19 S HN 0.428 nan 8.310 nan 0.000 0.514 20 H N 0.105 119.223 119.070 0.079 0.000 2.512 20 H HA 0.191 4.747 4.556 -0.000 0.000 0.279 20 H C 2.059 177.456 175.328 0.115 0.000 0.999 20 H CA 0.584 56.705 56.048 0.121 0.000 1.283 20 H CB -0.040 29.804 29.762 0.136 0.000 1.421 20 H HN 0.216 nan 8.280 nan 0.000 0.554 21 V N 1.736 121.767 119.914 0.195 0.000 2.233 21 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 21 V C -0.499 175.705 176.094 0.183 0.000 1.063 21 V CA 2.323 64.724 62.300 0.169 0.000 1.032 21 V CB -1.290 30.598 31.823 0.108 0.000 0.645 21 V HN 0.408 nan 8.190 nan 0.000 0.446 22 P HA -0.159 nan 4.420 nan 0.000 0.214 22 P C 1.710 179.122 177.300 0.187 0.000 1.163 22 P CA 2.209 65.399 63.100 0.149 0.000 0.883 22 P CB -0.218 31.545 31.700 0.105 0.000 0.788 23 A N -0.739 122.187 122.820 0.175 0.000 1.898 23 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 23 A C 2.132 179.815 177.584 0.165 0.000 1.181 23 A CA 1.381 53.514 52.037 0.159 0.000 0.620 23 A CB -1.705 17.386 19.000 0.151 0.000 0.819 23 A HN 0.134 nan 8.150 nan 0.000 0.442 24 L N -0.464 120.869 121.223 0.183 0.000 2.012 24 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 24 L C 2.260 179.278 176.870 0.245 0.000 1.073 24 L CA 2.913 57.872 54.840 0.199 0.000 0.748 24 L CB -1.231 40.948 42.059 0.200 0.000 0.891 24 L HN 0.621 nan 8.230 nan 0.000 0.431 25 H N -1.153 118.015 119.070 0.164 0.000 2.290 25 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 25 H C 2.202 177.613 175.328 0.139 0.000 1.087 25 H CA 2.117 58.255 56.048 0.149 0.000 1.291 25 H CB 0.111 29.944 29.762 0.119 0.000 1.369 25 H HN 0.354 nan 8.280 nan 0.000 0.492 26 Q N -0.104 119.807 119.800 0.185 0.000 2.124 26 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 26 Q C 2.508 178.566 176.000 0.096 0.000 0.977 26 Q CA 0.974 56.847 55.803 0.116 0.000 0.850 26 Q CB -0.655 28.163 28.738 0.133 0.000 0.901 26 Q HN 0.415 nan 8.270 nan 0.000 0.429 27 L N -0.192 121.123 121.223 0.153 0.000 2.046 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 27 L C 2.198 179.227 176.870 0.265 0.000 1.077 27 L CA 1.292 56.272 54.840 0.233 0.000 0.747 27 L CB -0.568 41.654 42.059 0.272 0.000 0.896 27 L HN -0.022 nan 8.230 nan 0.000 0.432 28 V N -0.631 119.398 119.914 0.193 0.000 2.358 28 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 28 V C 2.452 178.486 176.094 -0.100 0.000 1.047 28 V CA 1.827 64.132 62.300 0.009 0.000 1.035 28 V CB -0.457 31.377 31.823 0.018 0.000 0.658 28 V HN 0.402 nan 8.190 nan 0.000 0.452 29 L N -0.072 121.075 121.223 -0.127 0.000 2.083 29 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 29 L C 2.534 179.380 176.870 -0.039 0.000 1.083 29 L CA 1.899 56.672 54.840 -0.112 0.000 0.752 29 L CB -0.653 41.344 42.059 -0.103 0.000 0.899 29 L HN 0.308 nan 8.230 nan 0.000 0.433 30 K N 0.166 120.573 120.400 0.012 0.000 2.097 30 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 30 K C 1.580 178.210 176.600 0.050 0.000 1.049 30 K CA 1.387 57.697 56.287 0.039 0.000 0.933 30 K CB 0.104 32.648 32.500 0.073 0.000 0.717 30 K HN 0.302 nan 8.250 nan 0.000 0.442 31 N N 0.426 119.166 118.700 0.066 0.000 2.236 31 N HA -0.040 4.700 4.740 -0.000 0.000 0.196 31 N C 1.008 176.523 175.510 0.007 0.000 1.114 31 N CA 0.189 53.318 53.050 0.131 0.000 0.859 31 N CB 0.444 39.090 38.487 0.264 0.000 0.982 31 N HN 0.232 nan 8.380 nan 0.000 0.493 32 K N 1.694 122.020 120.400 -0.123 0.000 2.059 32 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 32 K C 1.891 178.374 176.600 -0.195 0.000 1.050 32 K CA 1.668 57.813 56.287 -0.236 0.000 0.927 32 K CB 0.017 32.397 32.500 -0.200 0.000 0.714 32 K HN 0.068 nan 8.250 nan 0.000 0.447 33 A N 0.149 122.920 122.820 -0.082 0.000 1.933 33 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 33 A C 1.911 179.477 177.584 -0.030 0.000 1.175 33 A CA 1.498 53.497 52.037 -0.065 0.000 0.628 33 A CB -0.961 18.028 19.000 -0.018 0.000 0.814 33 A HN 0.763 nan 8.150 nan 0.000 0.444 34 W N 0.556 121.763 121.300 -0.154 0.000 2.409 34 W HA -0.029 4.631 4.660 -0.000 0.000 0.299 34 W C 1.591 177.998 176.519 -0.187 0.000 1.203 34 W CA 1.417 58.681 57.345 -0.135 0.000 1.298 34 W CB -0.387 29.021 29.460 -0.087 0.000 1.127 34 W HN 0.205 nan 8.180 nan 0.000 0.528 35 L N 0.768 121.709 121.223 -0.470 0.000 2.127 35 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 35 L C 2.520 178.968 176.870 -0.703 0.000 1.089 35 L CA 1.604 55.958 54.840 -0.810 0.000 0.757 35 L CB -0.926 40.642 42.059 -0.819 0.000 0.899 35 L HN 0.110 nan 8.230 nan 0.000 0.434 36 Q N -0.634 118.851 119.800 -0.526 0.000 2.437 36 Q HA -0.175 4.165 4.340 -0.000 0.000 0.210 36 Q C 1.941 177.715 176.000 -0.376 0.000 0.972 36 Q CA 0.668 56.205 55.803 -0.444 0.000 0.903 36 Q CB 0.065 28.600 28.738 -0.338 0.000 0.967 36 Q HN 0.500 nan 8.270 nan 0.000 0.486 37 Q N -0.891 118.681 119.800 -0.379 0.000 2.378 37 Q HA 0.036 4.375 4.340 -0.000 0.000 0.205 37 Q C 1.187 176.975 176.000 -0.354 0.000 0.954 37 Q CA 0.770 56.389 55.803 -0.307 0.000 0.901 37 Q CB 0.640 29.236 28.738 -0.236 0.000 0.981 37 Q HN 0.206 nan 8.270 nan 0.000 0.483 38 S N -0.940 114.492 115.700 -0.446 0.000 2.589 38 S HA 0.302 4.771 4.470 -0.000 0.000 0.235 38 S C 0.427 174.801 174.600 -0.378 0.000 1.051 38 S CA -0.180 57.784 58.200 -0.393 0.000 0.978 38 S CB 1.117 64.079 63.200 -0.396 0.000 0.929 38 S HN 0.079 nan 8.310 nan 0.000 0.523 39 L N 0.981 121.932 121.223 -0.453 0.000 2.422 39 L HA 0.491 4.830 4.340 -0.000 0.000 0.264 39 L C 0.405 177.013 176.870 -0.437 0.000 0.984 39 L CA -0.478 54.100 54.840 -0.436 0.000 0.819 39 L CB 2.129 43.795 42.059 -0.655 0.000 1.330 39 L HN -0.082 nan 8.230 nan 0.000 0.410 40 D N 1.206 121.464 120.400 -0.237 0.000 2.213 40 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 40 D C 1.788 178.028 176.300 -0.099 0.000 0.961 40 D CA 0.982 54.909 54.000 -0.122 0.000 0.853 40 D CB 0.183 41.064 40.800 0.135 0.000 0.967 40 D HN 0.611 nan 8.370 nan 0.000 0.496 41 W N 0.635 121.938 121.300 0.005 0.000 2.331 41 W HA -0.053 4.607 4.660 -0.000 0.000 0.291 41 W C -1.283 175.191 176.519 -0.075 0.000 1.214 41 W CA 0.637 58.028 57.345 0.076 0.000 1.228 41 W CB -2.206 27.268 29.460 0.023 0.000 1.135 41 W HN 0.102 nan 8.180 nan 0.000 0.537 42 P HA -0.172 nan 4.420 nan 0.000 0.222 42 P C 1.851 178.938 177.300 -0.356 0.000 1.147 42 P CA 1.779 64.486 63.100 -0.655 0.000 0.790 42 P CB -0.303 30.755 31.700 -1.070 0.000 0.780 43 Q N -1.392 118.124 119.800 -0.473 0.000 2.234 43 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 43 Q C 1.071 176.755 176.000 -0.526 0.000 0.980 43 Q CA 1.419 56.899 55.803 -0.538 0.000 0.869 43 Q CB -0.682 27.632 28.738 -0.708 0.000 0.912 43 Q HN 0.498 nan 8.270 nan 0.000 0.436 44 Y N -0.515 119.804 120.300 0.032 0.000 2.470 44 Y HA 0.133 4.683 4.550 -0.000 0.000 0.284 44 Y C 0.730 176.681 175.900 0.085 0.000 1.188 44 Y CA -0.489 57.652 58.100 0.069 0.000 1.269 44 Y CB 0.177 38.695 38.460 0.097 0.000 1.094 44 Y HN -0.245 nan 8.280 nan 0.000 0.518 45 V N 0.926 120.902 119.914 0.103 0.000 2.732 45 V HA 0.275 4.394 4.120 -0.000 0.000 0.297 45 V C 0.788 176.955 176.094 0.122 0.000 1.060 45 V CA 0.780 63.160 62.300 0.132 0.000 1.038 45 V CB 1.302 33.168 31.823 0.071 0.000 1.003 45 V HN 0.526 nan 8.190 nan 0.000 0.481 46 T N -0.374 114.297 114.554 0.195 0.000 3.324 46 T HA 0.217 4.567 4.350 -0.000 0.000 0.127 46 T C 0.536 175.388 174.700 0.253 0.000 0.836 46 T CA 0.409 62.612 62.100 0.171 0.000 0.774 46 T CB 0.289 69.235 68.868 0.130 0.000 1.366 46 T HN 0.772 nan 8.240 nan 0.000 0.277 47 S N 0.787 116.594 115.700 0.179 0.000 2.654 47 S HA 0.410 4.879 4.470 -0.000 0.000 0.283 47 S C 1.084 175.564 174.600 -0.199 0.000 1.180 47 S CA -0.564 57.662 58.200 0.044 0.000 1.021 47 S CB 1.732 64.938 63.200 0.011 0.000 1.018 47 S HN 0.587 nan 8.310 nan 0.000 0.532 48 Q N 0.796 120.204 119.800 -0.652 0.000 2.152 48 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 48 Q C 1.720 177.589 176.000 -0.218 0.000 0.985 48 Q CA 2.241 57.583 55.803 -0.769 0.000 0.863 48 Q CB -0.281 28.166 28.738 -0.484 0.000 0.904 48 Q HN 0.934 nan 8.270 nan 0.000 0.422 49 E N 0.083 120.212 120.200 -0.118 0.000 2.085 49 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 49 E C 1.925 178.537 176.600 0.019 0.000 0.994 49 E CA 1.113 57.494 56.400 -0.031 0.000 0.801 49 E CB -0.082 29.608 29.700 -0.016 0.000 0.743 49 E HN 0.286 nan 8.360 nan 0.000 0.453 50 E N 0.528 120.759 120.200 0.053 0.000 2.072 50 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 50 E C 2.302 179.041 176.600 0.233 0.000 0.985 50 E CA 1.270 57.756 56.400 0.142 0.000 0.801 50 E CB -0.588 29.223 29.700 0.185 0.000 0.750 50 E HN 0.230 nan 8.360 nan 0.000 0.452 51 T N 1.070 115.764 114.554 0.233 0.000 2.788 51 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 51 T C 1.944 176.766 174.700 0.204 0.000 1.044 51 T CA 1.598 63.870 62.100 0.286 0.000 1.139 51 T CB -0.135 68.977 68.868 0.407 0.000 0.867 51 T HN 0.159 nan 8.240 nan 0.000 0.454 52 R N 0.956 121.529 120.500 0.122 0.000 2.105 52 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 52 R C 2.277 178.620 176.300 0.071 0.000 1.135 52 R CA 1.475 57.626 56.100 0.083 0.000 0.967 52 R CB -0.110 30.214 30.300 0.040 0.000 0.861 52 R HN 0.112 nan 8.270 nan 0.000 0.442 53 K N -0.239 120.197 120.400 0.060 0.000 2.000 53 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 53 K C 1.938 178.509 176.600 -0.048 0.000 1.053 53 K CA 2.443 58.720 56.287 -0.017 0.000 0.946 53 K CB -0.506 31.960 32.500 -0.057 0.000 0.723 53 K HN 0.387 nan 8.250 nan 0.000 0.446 54 H N -0.941 118.152 119.070 0.038 0.000 2.319 54 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 54 H C 1.962 177.303 175.328 0.022 0.000 1.092 54 H CA 1.716 57.779 56.048 0.025 0.000 1.302 54 H CB -0.270 29.506 29.762 0.023 0.000 1.373 54 H HN -0.052 nan 8.280 nan 0.000 0.497 55 V N 0.791 120.801 119.914 0.162 0.000 2.252 55 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 55 V C 2.225 178.356 176.094 0.061 0.000 1.056 55 V CA 2.097 64.459 62.300 0.104 0.000 1.022 55 V CB -0.552 31.336 31.823 0.108 0.000 0.641 55 V HN 0.523 nan 8.190 nan 0.000 0.445 56 Q N -0.210 119.616 119.800 0.043 0.000 2.077 56 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 56 Q C 2.383 178.393 176.000 0.015 0.000 0.989 56 Q CA 1.862 57.676 55.803 0.018 0.000 0.853 56 Q CB -0.643 28.097 28.738 0.003 0.000 0.907 56 Q HN 0.737 nan 8.270 nan 0.000 0.418 57 G N 0.722 109.525 108.800 0.006 0.000 2.418 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 57 G C 1.043 175.967 174.900 0.040 0.000 1.158 57 G CA 0.972 46.075 45.100 0.004 0.000 0.771 57 G HN 0.364 nan 8.290 nan 0.000 0.545 58 N N 0.052 118.786 118.700 0.057 0.000 2.188 58 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 58 N C 2.170 177.731 175.510 0.084 0.000 1.018 58 N CA 0.571 53.665 53.050 0.073 0.000 0.858 58 N CB -0.142 38.385 38.487 0.067 0.000 0.989 58 N HN 0.294 nan 8.380 nan 0.000 0.426 59 I N 1.196 121.795 120.570 0.048 0.000 2.194 59 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 59 I C 2.080 178.240 176.117 0.072 0.000 1.093 59 I CA 1.091 62.404 61.300 0.022 0.000 1.355 59 I CB -0.274 37.718 38.000 -0.014 0.000 1.046 59 I HN 0.190 nan 8.210 nan 0.000 0.413 60 L N 0.149 121.413 121.223 0.068 0.000 2.017 60 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 60 L C 2.572 179.520 176.870 0.131 0.000 1.073 60 L CA 1.503 56.393 54.840 0.082 0.000 0.745 60 L CB -0.513 41.580 42.059 0.056 0.000 0.894 60 L HN 0.278 nan 8.230 nan 0.000 0.432 61 L N -1.273 120.033 121.223 0.138 0.000 2.079 61 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 61 L C 2.545 179.534 176.870 0.198 0.000 1.081 61 L CA 1.478 56.429 54.840 0.186 0.000 0.752 61 L CB -0.837 41.317 42.059 0.158 0.000 0.896 61 L HN 0.364 nan 8.230 nan 0.000 0.433 62 H N -0.111 118.997 119.070 0.063 0.000 2.326 62 H HA -0.153 4.402 4.556 -0.000 0.000 0.301 62 H C 2.451 177.817 175.328 0.064 0.000 1.081 62 H CA 1.627 57.696 56.048 0.035 0.000 1.334 62 H CB 0.261 29.997 29.762 -0.043 0.000 1.385 62 H HN 0.319 nan 8.280 nan 0.000 0.504 63 Q N 0.072 120.035 119.800 0.271 0.000 2.084 63 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 63 Q C 2.238 178.336 176.000 0.163 0.000 0.978 63 Q CA 1.075 56.997 55.803 0.198 0.000 0.844 63 Q CB 0.032 28.841 28.738 0.119 0.000 0.898 63 Q HN 0.423 nan 8.270 nan 0.000 0.426 64 R N -0.507 120.096 120.500 0.171 0.000 2.316 64 R HA -0.021 4.318 4.340 -0.000 0.000 0.202 64 R C 0.868 177.210 176.300 0.069 0.000 1.029 64 R CA 0.632 56.845 56.100 0.189 0.000 1.018 64 R CB 0.097 30.600 30.300 0.338 0.000 0.888 64 R HN 0.463 nan 8.270 nan 0.000 0.471 65 G N -0.074 108.736 108.800 0.017 0.000 2.136 65 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 65 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 65 G C 0.235 174.912 174.900 -0.371 0.000 0.989 65 G CA 0.134 45.144 45.100 -0.149 0.000 0.682 65 G HN 0.410 nan 8.290 nan 0.000 0.522 66 Y N 0.162 120.486 120.300 0.040 0.000 2.462 66 Y HA 0.600 5.149 4.550 -0.000 0.000 0.261 66 Y C 1.504 177.430 175.900 0.043 0.000 1.146 66 Y CA 1.071 59.191 58.100 0.034 0.000 1.283 66 Y CB 0.680 39.160 38.460 0.034 0.000 1.090 66 Y HN 0.839 nan 8.280 nan 0.000 0.526 67 A N -0.769 122.119 122.820 0.113 0.000 2.511 67 A HA 0.755 5.075 4.320 -0.000 0.000 0.293 67 A C -1.504 176.091 177.584 0.018 0.000 1.098 67 A CA -0.938 51.168 52.037 0.114 0.000 0.643 67 A CB 1.421 20.499 19.000 0.131 0.000 1.302 67 A HN -0.174 nan 8.150 nan 0.000 0.446 68 K N -0.068 120.329 120.400 -0.004 0.000 2.523 68 K HA 0.590 4.910 4.320 -0.000 0.000 0.257 68 K C -1.568 174.956 176.600 -0.128 0.000 0.932 68 K CA -0.256 55.860 56.287 -0.285 0.000 0.812 68 K CB 2.044 34.337 32.500 -0.346 0.000 1.326 68 K HN 0.856 nan 8.250 nan 0.000 0.433 69 M N 3.104 122.669 119.600 -0.058 0.000 2.124 69 M HA 0.377 4.857 4.480 -0.000 0.000 0.280 69 M C -1.915 174.242 176.300 -0.238 0.000 0.954 69 M CA -0.635 54.617 55.300 -0.079 0.000 0.958 69 M CB 0.983 33.584 32.600 0.001 0.000 1.611 69 M HN 0.544 nan 8.290 nan 0.000 0.449 70 Y N 4.092 124.409 120.300 0.029 0.000 2.429 70 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 70 Y C -0.577 175.273 175.900 -0.084 0.000 1.004 70 Y CA -0.664 57.440 58.100 0.007 0.000 1.075 70 Y CB 1.802 40.251 38.460 -0.019 0.000 1.214 70 Y HN 0.537 nan 8.280 nan 0.000 0.455 71 L N 4.577 125.837 121.223 0.062 0.000 2.307 71 L HA 0.503 4.842 4.340 -0.000 0.000 0.282 71 L C -0.552 176.264 176.870 -0.090 0.000 1.051 71 L CA -0.662 54.104 54.840 -0.124 0.000 0.804 71 L CB 1.229 43.151 42.059 -0.229 0.000 1.197 71 L HN 0.518 nan 8.230 nan 0.000 0.431 72 I N 2.736 123.137 120.570 -0.283 0.000 2.342 72 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 72 I C -0.674 175.190 176.117 -0.423 0.000 1.010 72 I CA 0.038 61.188 61.300 -0.250 0.000 1.308 72 I CB 0.691 38.510 38.000 -0.302 0.000 1.400 72 I HN 0.323 nan 8.210 nan 0.000 0.488 73 F N 5.736 125.557 119.950 -0.216 0.000 2.426 73 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 73 F C 0.071 175.762 175.800 -0.182 0.000 1.124 73 F CA -0.531 57.349 58.000 -0.199 0.000 1.008 73 F CB 1.493 40.414 39.000 -0.131 0.000 1.139 73 F HN 0.370 nan 8.300 nan 0.000 0.452 74 C N 5.408 124.651 119.300 -0.095 0.000 2.281 74 C HA 0.352 4.812 4.460 -0.000 0.000 0.323 74 C C 0.301 175.325 174.990 0.055 0.000 1.270 74 C CA -0.436 58.547 59.018 -0.058 0.000 1.559 74 C CB -0.727 26.908 27.740 -0.174 0.000 2.239 74 C HN 0.968 nan 8.230 nan 0.000 0.488 75 Q N 3.897 123.738 119.800 0.070 0.000 2.434 75 Q HA -0.290 4.050 4.340 -0.000 0.000 0.299 75 Q C 0.584 176.646 176.000 0.102 0.000 1.286 75 Q CA 1.192 57.041 55.803 0.076 0.000 0.872 75 Q CB -1.388 27.399 28.738 0.081 0.000 1.193 75 Q HN 1.043 nan 8.270 nan 0.000 0.466 76 N N -0.845 117.940 118.700 0.142 0.000 2.948 76 N HA -0.192 4.548 4.740 -0.000 0.000 0.239 76 N C -0.513 175.191 175.510 0.324 0.000 0.954 76 N CA 1.567 54.741 53.050 0.207 0.000 0.941 76 N CB -0.134 38.413 38.487 0.099 0.000 1.101 76 N HN 0.616 nan 8.380 nan 0.000 0.579 77 E N 0.690 121.018 120.200 0.213 0.000 2.166 77 E HA 0.264 4.614 4.350 -0.000 0.000 0.275 77 E C -0.229 176.231 176.600 -0.233 0.000 0.941 77 E CA -0.626 55.836 56.400 0.102 0.000 0.784 77 E CB 0.842 30.627 29.700 0.142 0.000 1.115 77 E HN 0.185 nan 8.360 nan 0.000 0.399 78 M N 4.213 123.537 119.600 -0.461 0.000 2.303 78 M HA 0.085 4.565 4.480 -0.000 0.000 0.350 78 M C -0.026 175.857 176.300 -0.695 0.000 1.518 78 M CA 0.465 55.137 55.300 -1.047 0.000 1.070 78 M CB 0.581 32.732 32.600 -0.748 0.000 1.910 78 M HN 0.719 nan 8.290 nan 0.000 0.458 79 A N 3.937 126.244 122.820 -0.854 0.000 2.259 79 A HA 0.618 4.937 4.320 -0.000 0.000 0.213 79 A C 0.604 177.792 177.584 -0.659 0.000 1.209 79 A CA 0.580 52.039 52.037 -0.963 0.000 0.910 79 A CB 0.353 18.458 19.000 -1.491 0.000 0.946 79 A HN 0.920 nan 8.150 nan 0.000 0.497 80 G N -1.870 106.524 108.800 -0.677 0.000 2.321 80 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 80 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 80 G C -1.925 172.513 174.900 -0.770 0.000 1.287 80 G CA 0.097 44.715 45.100 -0.803 0.000 0.846 80 G HN 0.587 nan 8.290 nan 0.000 0.508 81 V N 0.239 119.635 119.914 -0.864 0.000 2.638 81 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 81 V C -1.040 174.908 176.094 -0.244 0.000 1.052 81 V CA -0.683 61.313 62.300 -0.506 0.000 0.885 81 V CB 1.577 33.120 31.823 -0.468 0.000 0.999 81 V HN 0.945 nan 8.190 nan 0.000 0.424 82 L N 4.349 125.518 121.223 -0.090 0.000 2.356 82 L HA 0.890 5.230 4.340 -0.000 0.000 0.277 82 L C -0.283 176.600 176.870 0.022 0.000 0.996 82 L CA 0.504 55.352 54.840 0.013 0.000 0.822 82 L CB 1.984 44.032 42.059 -0.019 0.000 1.256 82 L HN 0.707 nan 8.230 nan 0.000 0.413 83 S N 3.795 119.504 115.700 0.014 0.000 2.632 83 S HA 0.667 5.137 4.470 -0.000 0.000 0.289 83 S C -1.237 173.352 174.600 -0.017 0.000 1.115 83 S CA -0.352 57.830 58.200 -0.030 0.000 0.889 83 S CB 1.405 64.614 63.200 0.015 0.000 1.116 83 S HN 0.336 nan 8.310 nan 0.000 0.486 84 F N 2.446 122.443 119.950 0.078 0.000 2.308 84 F HA 0.380 4.907 4.527 -0.000 0.000 0.370 84 F C 1.314 177.148 175.800 0.057 0.000 1.100 84 F CA -1.626 56.409 58.000 0.059 0.000 1.108 84 F CB -0.334 38.650 39.000 -0.027 0.000 1.293 84 F HN 0.596 nan 8.300 nan 0.000 0.478 85 N N 1.930 120.782 118.700 0.253 0.000 2.272 85 N HA 0.017 4.757 4.740 -0.000 0.000 0.185 85 N C 0.245 175.856 175.510 0.169 0.000 1.014 85 N CA 0.996 54.138 53.050 0.154 0.000 0.870 85 N CB 0.191 38.746 38.487 0.113 0.000 0.975 85 N HN 0.511 nan 8.380 nan 0.000 0.433 86 A N 0.014 122.980 122.820 0.244 0.000 2.594 86 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 86 A C -1.655 176.056 177.584 0.212 0.000 1.061 86 A CA -0.624 51.548 52.037 0.225 0.000 0.689 86 A CB 1.180 20.302 19.000 0.203 0.000 1.280 86 A HN 0.020 nan 8.150 nan 0.000 0.406 87 I N 0.755 121.393 120.570 0.113 0.000 2.545 87 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 87 I C -0.316 175.812 176.117 0.019 0.000 1.040 87 I CA -0.213 61.059 61.300 -0.046 0.000 1.068 87 I CB 2.390 40.296 38.000 -0.157 0.000 1.251 87 I HN 0.730 nan 8.210 nan 0.000 0.424 88 E N 7.069 127.253 120.200 -0.027 0.000 2.103 88 E HA 0.226 4.576 4.350 -0.000 0.000 0.254 88 E C -1.919 174.645 176.600 -0.060 0.000 0.940 88 E CA -1.574 54.838 56.400 0.020 0.000 0.771 88 E CB 1.170 30.894 29.700 0.040 0.000 1.153 88 E HN 0.336 nan 8.360 nan 0.000 0.428 89 P HA -0.237 nan 4.420 nan 0.000 0.215 89 P C 1.082 178.343 177.300 -0.065 0.000 1.163 89 P CA 1.271 64.303 63.100 -0.113 0.000 0.894 89 P CB 0.227 31.832 31.700 -0.157 0.000 0.791 90 I N -1.099 119.459 120.570 -0.020 0.000 2.335 90 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 90 I C 1.502 177.598 176.117 -0.035 0.000 1.129 90 I CA 1.424 62.714 61.300 -0.017 0.000 1.402 90 I CB -0.667 37.337 38.000 0.006 0.000 1.069 90 I HN 0.007 nan 8.210 nan 0.000 0.424 91 N N 1.147 119.821 118.700 -0.044 0.000 2.353 91 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 91 N C 0.002 175.443 175.510 -0.114 0.000 1.098 91 N CA 0.205 53.217 53.050 -0.063 0.000 0.872 91 N CB 0.178 38.635 38.487 -0.051 0.000 0.970 91 N HN 0.241 nan 8.380 nan 0.000 0.467 92 K N -0.093 120.226 120.400 -0.135 0.000 3.148 92 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 92 K C -0.726 175.686 176.600 -0.313 0.000 0.996 92 K CA 0.431 56.599 56.287 -0.198 0.000 0.737 92 K CB -1.408 30.999 32.500 -0.156 0.000 1.308 92 K HN 0.276 nan 8.250 nan 0.000 0.470 93 A N 0.223 122.845 122.820 -0.330 0.000 2.435 93 A HA 0.889 5.209 4.320 -0.000 0.000 0.304 93 A C -0.856 176.410 177.584 -0.531 0.000 1.064 93 A CA 0.001 51.765 52.037 -0.454 0.000 0.727 93 A CB 1.989 20.784 19.000 -0.342 0.000 1.284 93 A HN 0.440 nan 8.150 nan 0.000 0.415 94 A N 0.658 123.052 122.820 -0.710 0.000 2.475 94 A HA 0.753 5.073 4.320 -0.000 0.000 0.301 94 A C -1.783 175.468 177.584 -0.554 0.000 1.059 94 A CA -0.433 51.218 52.037 -0.642 0.000 0.710 94 A CB 0.909 19.232 19.000 -1.127 0.000 1.288 94 A HN 0.814 nan 8.150 nan 0.000 0.408 95 Y N 1.123 121.430 120.300 0.012 0.000 2.331 95 Y HA 0.556 5.106 4.550 -0.000 0.000 0.338 95 Y C 0.233 176.274 175.900 0.235 0.000 0.992 95 Y CA -0.302 57.870 58.100 0.119 0.000 1.121 95 Y CB 1.380 39.887 38.460 0.078 0.000 1.184 95 Y HN 0.506 nan 8.280 nan 0.000 0.469 96 I N 2.708 123.496 120.570 0.363 0.000 2.440 96 I HA 0.580 4.750 4.170 -0.000 0.000 0.294 96 I C 0.653 176.833 176.117 0.105 0.000 0.995 96 I CA -0.113 61.392 61.300 0.343 0.000 1.306 96 I CB 1.254 39.487 38.000 0.387 0.000 1.407 96 I HN 0.783 nan 8.210 nan 0.000 0.501 97 G N 4.750 113.581 108.800 0.052 0.000 2.620 97 G HA2 0.737 4.697 3.960 -0.000 0.000 0.301 97 G HA3 0.737 4.697 3.960 -0.000 0.000 0.301 97 G C -1.756 173.105 174.900 -0.066 0.000 1.347 97 G CA -0.328 44.705 45.100 -0.112 0.000 0.971 97 G HN 0.553 nan 8.290 nan 0.000 0.488 98 Y N -1.386 119.018 120.300 0.173 0.000 2.677 98 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 98 Y C -1.385 174.717 175.900 0.338 0.000 1.196 98 Y CA -2.796 55.396 58.100 0.153 0.000 1.059 98 Y CB 1.018 39.504 38.460 0.043 0.000 1.315 98 Y HN 0.942 nan 8.280 nan 0.000 0.455 99 W N 1.081 122.599 121.300 0.363 0.000 3.464 99 W HA 0.735 5.395 4.660 -0.000 0.000 0.292 99 W C -2.858 173.799 176.519 0.230 0.000 1.262 99 W CA -1.322 56.204 57.345 0.302 0.000 1.202 99 W CB 0.672 30.296 29.460 0.274 0.000 1.334 99 W HN 0.833 nan 8.180 nan 0.000 0.561 100 L N 2.680 124.163 121.223 0.434 0.000 2.333 100 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 100 L C 0.583 177.791 176.870 0.564 0.000 1.010 100 L CA -0.766 54.205 54.840 0.218 0.000 0.818 100 L CB 1.715 43.896 42.059 0.203 0.000 1.306 100 L HN 0.440 nan 8.230 nan 0.000 0.430 101 D N 1.628 122.250 120.400 0.371 0.000 2.455 101 D HA -0.090 4.550 4.640 -0.000 0.000 0.241 101 D C 0.787 177.240 176.300 0.255 0.000 1.138 101 D CA 0.255 54.530 54.000 0.458 0.000 0.877 101 D CB 1.361 42.401 40.800 0.400 0.000 1.187 101 D HN 0.667 nan 8.370 nan 0.000 0.451 102 E N 1.647 121.804 120.200 -0.072 0.000 2.130 102 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 102 E C 1.633 178.032 176.600 -0.336 0.000 0.998 102 E CA 1.461 57.470 56.400 -0.651 0.000 0.806 102 E CB 0.071 29.055 29.700 -1.193 0.000 0.738 102 E HN 0.559 nan 8.360 nan 0.000 0.459 103 S N -1.018 114.552 115.700 -0.216 0.000 2.607 103 S HA -0.019 4.450 4.470 -0.000 0.000 0.224 103 S C 1.123 175.515 174.600 -0.347 0.000 0.969 103 S CA 0.031 58.059 58.200 -0.287 0.000 0.927 103 S CB -0.135 62.868 63.200 -0.328 0.000 0.772 103 S HN 0.197 nan 8.310 nan 0.000 0.533 104 F N 1.973 121.873 119.950 -0.083 0.000 2.727 104 F HA 0.393 4.919 4.527 -0.000 0.000 0.302 104 F C 1.323 177.095 175.800 -0.048 0.000 1.097 104 F CA -0.618 57.346 58.000 -0.059 0.000 1.330 104 F CB -0.046 38.920 39.000 -0.057 0.000 1.084 104 F HN 0.208 nan 8.300 nan 0.000 0.578 105 Q N -0.472 119.372 119.800 0.073 0.000 2.396 105 Q HA 0.409 4.748 4.340 -0.000 0.000 0.221 105 Q C 1.412 177.422 176.000 0.017 0.000 1.025 105 Q CA 0.476 56.314 55.803 0.059 0.000 0.946 105 Q CB 0.400 29.171 28.738 0.054 0.000 1.224 105 Q HN 0.358 nan 8.270 nan 0.000 0.539 106 G N 0.078 108.887 108.800 0.015 0.000 2.148 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 106 G C 0.351 175.249 174.900 -0.003 0.000 0.981 106 G CA 0.596 45.695 45.100 -0.002 0.000 0.670 106 G HN 0.617 nan 8.290 nan 0.000 0.528 107 Q N -1.126 118.679 119.800 0.009 0.000 2.149 107 Q HA 0.432 4.772 4.340 -0.000 0.000 0.221 107 Q C 1.727 177.727 176.000 0.000 0.000 0.807 107 Q CA 0.317 56.126 55.803 0.011 0.000 1.000 107 Q CB 1.142 29.902 28.738 0.037 0.000 1.157 107 Q HN 1.406 nan 8.270 nan 0.000 0.487 108 G N 1.436 110.226 108.800 -0.016 0.000 2.168 108 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 108 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 108 G C 0.776 175.648 174.900 -0.046 0.000 0.977 108 G CA 0.585 45.663 45.100 -0.036 0.000 0.659 108 G HN 0.409 nan 8.290 nan 0.000 0.533 109 I N -0.792 119.757 120.570 -0.034 0.000 2.226 109 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 109 I C 2.747 178.801 176.117 -0.104 0.000 1.100 109 I CA 2.085 63.351 61.300 -0.057 0.000 1.374 109 I CB -0.285 37.690 38.000 -0.042 0.000 1.057 109 I HN 0.400 nan 8.210 nan 0.000 0.413 110 M N 0.479 120.002 119.600 -0.128 0.000 2.099 110 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 110 M C 2.454 178.633 176.300 -0.201 0.000 1.067 110 M CA 1.794 56.971 55.300 -0.205 0.000 1.124 110 M CB -0.467 31.947 32.600 -0.311 0.000 1.353 110 M HN 0.001 nan 8.290 nan 0.000 0.410 111 S N 0.309 115.907 115.700 -0.171 0.000 2.353 111 S HA -0.233 4.236 4.470 -0.000 0.000 0.222 111 S C 1.837 176.384 174.600 -0.089 0.000 1.035 111 S CA 1.780 59.901 58.200 -0.132 0.000 1.025 111 S CB -0.442 62.693 63.200 -0.108 0.000 0.902 111 S HN 0.619 nan 8.310 nan 0.000 0.440 112 Q N 0.591 120.345 119.800 -0.077 0.000 2.124 112 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 112 Q C 2.471 178.427 176.000 -0.074 0.000 0.977 112 Q CA 1.530 57.297 55.803 -0.061 0.000 0.850 112 Q CB -0.250 28.458 28.738 -0.051 0.000 0.901 112 Q HN 0.405 nan 8.270 nan 0.000 0.429 113 S N 1.060 116.703 115.700 -0.095 0.000 2.355 113 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 113 S C 1.839 176.379 174.600 -0.100 0.000 1.031 113 S CA 0.982 59.116 58.200 -0.109 0.000 0.993 113 S CB -0.282 62.841 63.200 -0.128 0.000 0.859 113 S HN 0.256 nan 8.310 nan 0.000 0.453 114 L N 2.024 123.192 121.223 -0.091 0.000 2.017 114 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 114 L C 2.350 179.201 176.870 -0.031 0.000 1.073 114 L CA 1.896 56.708 54.840 -0.046 0.000 0.745 114 L CB -1.010 41.025 42.059 -0.040 0.000 0.894 114 L HN 0.161 nan 8.230 nan 0.000 0.432 115 Q N -0.002 119.777 119.800 -0.036 0.000 2.045 115 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 115 Q C 2.181 178.154 176.000 -0.044 0.000 0.991 115 Q CA 2.548 58.332 55.803 -0.032 0.000 0.851 115 Q CB -0.650 28.076 28.738 -0.021 0.000 0.911 115 Q HN 0.632 nan 8.270 nan 0.000 0.418 116 A N -0.346 122.444 122.820 -0.049 0.000 1.933 116 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 116 A C 2.006 179.573 177.584 -0.028 0.000 1.175 116 A CA 1.426 53.434 52.037 -0.048 0.000 0.628 116 A CB -0.701 18.252 19.000 -0.079 0.000 0.814 116 A HN 0.462 nan 8.150 nan 0.000 0.444 117 L N -0.872 120.325 121.223 -0.044 0.000 2.072 117 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 117 L C 2.453 179.442 176.870 0.198 0.000 1.079 117 L CA 1.788 56.647 54.840 0.031 0.000 0.752 117 L CB -0.406 41.596 42.059 -0.096 0.000 0.906 117 L HN 0.405 nan 8.230 nan 0.000 0.436 118 M N -1.468 118.127 119.600 -0.009 0.000 2.132 118 M HA -0.176 4.303 4.480 -0.000 0.000 0.263 118 M C 2.023 178.246 176.300 -0.127 0.000 1.065 118 M CA 2.070 57.162 55.300 -0.347 0.000 1.122 118 M CB -0.597 31.542 32.600 -0.769 0.000 1.365 118 M HN 0.235 nan 8.290 nan 0.000 0.411 119 T N -1.246 113.284 114.554 -0.039 0.000 2.746 119 T HA -0.213 4.136 4.350 -0.000 0.000 0.267 119 T C 1.617 176.373 174.700 0.094 0.000 1.039 119 T CA 1.775 63.884 62.100 0.015 0.000 1.142 119 T CB -0.487 68.385 68.868 0.007 0.000 0.866 119 T HN 0.458 nan 8.240 nan 0.000 0.444 120 H N -0.019 119.061 119.070 0.017 0.000 2.319 120 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 120 H C 1.845 177.138 175.328 -0.058 0.000 1.092 120 H CA 1.747 57.773 56.048 -0.037 0.000 1.302 120 H CB -0.418 29.300 29.762 -0.073 0.000 1.373 120 H HN 0.447 nan 8.280 nan 0.000 0.497 121 Y N -0.492 119.923 120.300 0.191 0.000 2.314 121 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 121 Y C 2.687 178.681 175.900 0.157 0.000 1.129 121 Y CA 0.907 59.119 58.100 0.186 0.000 1.201 121 Y CB -0.347 38.373 38.460 0.434 0.000 0.999 121 Y HN 0.392 nan 8.280 nan 0.000 0.541 122 A N 0.154 123.173 122.820 0.332 0.000 1.930 122 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 122 A C 2.219 179.845 177.584 0.070 0.000 1.175 122 A CA 1.307 53.483 52.037 0.232 0.000 0.627 122 A CB -0.397 18.741 19.000 0.231 0.000 0.815 122 A HN 0.362 nan 8.150 nan 0.000 0.443 123 R N -0.888 119.616 120.500 0.007 0.000 2.092 123 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 123 R C 2.391 178.638 176.300 -0.088 0.000 1.119 123 R CA 1.268 57.342 56.100 -0.044 0.000 0.970 123 R CB -0.242 30.022 30.300 -0.060 0.000 0.864 123 R HN 0.440 nan 8.270 nan 0.000 0.440 124 R N -0.588 119.811 120.500 -0.168 0.000 2.127 124 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 124 R C 1.339 177.592 176.300 -0.078 0.000 1.134 124 R CA 1.277 57.268 56.100 -0.183 0.000 0.975 124 R CB -0.094 30.024 30.300 -0.304 0.000 0.865 124 R HN 0.517 nan 8.270 nan 0.000 0.447 125 G N 0.727 109.509 108.800 -0.030 0.000 2.176 125 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 125 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 125 G C 0.381 175.275 174.900 -0.009 0.000 0.979 125 G CA 0.613 45.706 45.100 -0.011 0.000 0.641 125 G HN 0.552 nan 8.290 nan 0.000 0.530 126 D N -0.171 120.237 120.400 0.013 0.000 2.333 126 D HA 0.223 4.863 4.640 -0.000 0.000 0.208 126 D C 1.068 177.340 176.300 -0.048 0.000 0.984 126 D CA 0.431 54.433 54.000 0.003 0.000 0.873 126 D CB 0.322 41.149 40.800 0.044 0.000 0.935 126 D HN 0.503 nan 8.370 nan 0.000 0.521 127 I N 0.618 121.165 120.570 -0.039 0.000 2.499 127 I HA 0.352 4.521 4.170 -0.000 0.000 0.288 127 I C 0.921 176.856 176.117 -0.303 0.000 1.048 127 I CA -0.844 60.279 61.300 -0.295 0.000 1.062 127 I CB 2.525 40.216 38.000 -0.514 0.000 1.238 127 I HN -0.148 nan 8.210 nan 0.000 0.426 128 R N 4.396 124.660 120.500 -0.394 0.000 2.453 128 R HA 0.319 4.659 4.340 -0.000 0.000 0.233 128 R C 0.598 176.714 176.300 -0.308 0.000 0.895 128 R CA -0.365 55.612 56.100 -0.203 0.000 1.028 128 R CB 0.707 30.950 30.300 -0.095 0.000 1.255 128 R HN 0.481 nan 8.270 nan 0.000 0.571 129 R N 1.226 121.394 120.500 -0.554 0.000 2.337 129 R HA 0.325 4.665 4.340 -0.000 0.000 0.319 129 R C -1.660 174.248 176.300 -0.654 0.000 0.954 129 R CA -0.499 55.360 56.100 -0.402 0.000 0.840 129 R CB 0.727 30.875 30.300 -0.253 0.000 1.164 129 R HN -0.091 nan 8.270 nan 0.000 0.472 130 F N 3.767 123.653 119.950 -0.106 0.000 2.415 130 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 130 F C -0.086 175.824 175.800 0.183 0.000 1.119 130 F CA -0.815 57.187 58.000 0.003 0.000 1.069 130 F CB 1.981 41.042 39.000 0.101 0.000 1.124 130 F HN 0.058 nan 8.300 nan 0.000 0.472 131 V N 5.017 125.086 119.914 0.258 0.000 2.604 131 V HA 0.491 4.610 4.120 -0.000 0.000 0.305 131 V C -0.231 176.052 176.094 0.315 0.000 1.043 131 V CA -0.807 61.653 62.300 0.267 0.000 0.888 131 V CB 2.169 33.970 31.823 -0.038 0.000 0.995 131 V HN 0.574 nan 8.190 nan 0.000 0.429 132 I N 4.249 124.995 120.570 0.294 0.000 2.418 132 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 132 I C -0.398 175.856 176.117 0.228 0.000 1.008 132 I CA -0.608 60.775 61.300 0.139 0.000 1.104 132 I CB 1.966 39.862 38.000 -0.173 0.000 1.264 132 I HN 0.488 nan 8.210 nan 0.000 0.438 133 K N 6.156 126.661 120.400 0.175 0.000 2.339 133 K HA 0.636 4.956 4.320 -0.000 0.000 0.264 133 K C -1.187 175.476 176.600 0.106 0.000 0.986 133 K CA -0.491 55.895 56.287 0.165 0.000 0.866 133 K CB 1.507 34.092 32.500 0.142 0.000 1.103 133 K HN 0.730 nan 8.250 nan 0.000 0.441 134 C N 0.396 119.778 119.300 0.136 0.000 2.888 134 C HA 0.530 4.990 4.460 -0.000 0.000 0.308 134 C C -0.220 174.820 174.990 0.083 0.000 1.213 134 C CA -1.503 57.563 59.018 0.080 0.000 1.461 134 C CB 1.183 28.968 27.740 0.076 0.000 1.934 134 C HN 0.842 nan 8.230 nan 0.000 0.474 135 R N 1.761 122.277 120.500 0.027 0.000 2.583 135 R HA 0.140 4.480 4.340 -0.000 0.000 0.274 135 R C 1.282 177.612 176.300 0.049 0.000 0.998 135 R CA 0.126 56.236 56.100 0.017 0.000 1.081 135 R CB 0.580 30.835 30.300 -0.075 0.000 0.940 135 R HN 0.734 nan 8.270 nan 0.000 0.413 136 V N 2.488 122.440 119.914 0.063 0.000 2.324 136 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 136 V C 1.369 177.496 176.094 0.056 0.000 1.060 136 V CA 2.000 64.341 62.300 0.069 0.000 1.042 136 V CB -0.305 31.554 31.823 0.059 0.000 0.650 136 V HN 0.758 nan 8.190 nan 0.000 0.450 137 D N -0.237 120.184 120.400 0.035 0.000 2.363 137 D HA -0.025 4.614 4.640 -0.000 0.000 0.226 137 D C 0.857 177.153 176.300 -0.006 0.000 1.020 137 D CA 0.191 54.202 54.000 0.017 0.000 0.892 137 D CB -0.299 40.510 40.800 0.015 0.000 0.900 137 D HN 0.358 nan 8.370 nan 0.000 0.531 138 N N 1.779 120.475 118.700 -0.007 0.000 2.482 138 N HA -0.038 4.702 4.740 -0.000 0.000 0.242 138 N C 1.025 176.551 175.510 0.025 0.000 1.100 138 N CA 0.021 53.062 53.050 -0.015 0.000 0.946 138 N CB 1.421 39.892 38.487 -0.026 0.000 1.227 138 N HN -0.116 nan 8.380 nan 0.000 0.508 139 Q N 4.350 124.165 119.800 0.026 0.000 2.020 139 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 139 Q C 1.629 177.654 176.000 0.042 0.000 0.982 139 Q CA 2.313 58.139 55.803 0.039 0.000 0.838 139 Q CB -0.383 28.378 28.738 0.037 0.000 0.899 139 Q HN 0.651 nan 8.270 nan 0.000 0.423 140 A N -0.443 122.409 122.820 0.054 0.000 1.940 140 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 140 A C 2.334 179.953 177.584 0.060 0.000 1.176 140 A CA 1.973 54.048 52.037 0.063 0.000 0.631 140 A CB -1.080 17.986 19.000 0.110 0.000 0.814 140 A HN 0.457 nan 8.150 nan 0.000 0.446 141 S N -0.396 115.358 115.700 0.089 0.000 2.387 141 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 141 S C 1.952 176.571 174.600 0.032 0.000 1.026 141 S CA 1.078 59.362 58.200 0.140 0.000 0.972 141 S CB -0.521 62.777 63.200 0.164 0.000 0.814 141 S HN 0.681 nan 8.310 nan 0.000 0.477 142 N N 1.397 120.109 118.700 0.021 0.000 2.244 142 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 142 N C 1.926 177.360 175.510 -0.126 0.000 1.016 142 N CA 1.115 54.144 53.050 -0.034 0.000 0.866 142 N CB -0.376 38.181 38.487 0.117 0.000 0.980 142 N HN 0.482 nan 8.380 nan 0.000 0.430 143 A N 1.131 123.917 122.820 -0.057 0.000 1.908 143 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 143 A C 2.553 180.057 177.584 -0.135 0.000 1.181 143 A CA 1.226 53.222 52.037 -0.068 0.000 0.627 143 A CB -0.805 18.177 19.000 -0.029 0.000 0.818 143 A HN 0.090 nan 8.150 nan 0.000 0.445 144 V N -0.161 119.660 119.914 -0.155 0.000 2.287 144 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 144 V C 3.081 178.997 176.094 -0.296 0.000 1.053 144 V CA 2.090 64.252 62.300 -0.231 0.000 1.027 144 V CB -1.271 30.353 31.823 -0.331 0.000 0.646 144 V HN 0.637 nan 8.190 nan 0.000 0.447 145 A N -0.247 122.320 122.820 -0.423 0.000 1.908 145 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 145 A C 2.372 179.744 177.584 -0.354 0.000 1.181 145 A CA 1.939 53.572 52.037 -0.674 0.000 0.627 145 A CB -0.511 17.722 19.000 -1.277 0.000 0.818 145 A HN 0.518 nan 8.150 nan 0.000 0.445 146 R N -1.120 119.202 120.500 -0.298 0.000 2.075 146 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 146 R C 2.496 178.719 176.300 -0.129 0.000 1.126 146 R CA 1.471 57.505 56.100 -0.110 0.000 0.963 146 R CB -0.296 29.980 30.300 -0.041 0.000 0.858 146 R HN 0.600 nan 8.270 nan 0.000 0.435 147 R N 0.813 121.214 120.500 -0.166 0.000 2.148 147 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 147 R C 0.754 176.830 176.300 -0.374 0.000 1.103 147 R CA 1.178 57.152 56.100 -0.210 0.000 0.983 147 R CB 0.096 30.309 30.300 -0.145 0.000 0.874 147 R HN 0.182 nan 8.270 nan 0.000 0.451 148 N N 0.420 118.974 118.700 -0.242 0.000 2.251 148 N HA 0.003 4.743 4.740 -0.000 0.000 0.217 148 N C -0.792 174.681 175.510 -0.062 0.000 1.124 148 N CA 0.098 53.053 53.050 -0.159 0.000 0.843 148 N CB 0.465 39.017 38.487 0.109 0.000 1.024 148 N HN 0.276 nan 8.380 nan 0.000 0.501 149 H N -1.081 118.099 119.070 0.184 0.000 2.886 149 H HA -0.159 4.397 4.556 -0.000 0.000 0.294 149 H C -0.574 174.829 175.328 0.124 0.000 1.246 149 H CA 0.510 56.630 56.048 0.120 0.000 1.142 149 H CB -2.371 27.406 29.762 0.025 0.000 1.358 149 H HN 0.184 nan 8.280 nan 0.000 0.406 150 F N 0.842 120.842 119.950 0.085 0.000 2.384 150 F HA 0.291 4.818 4.527 -0.000 0.000 0.338 150 F C 1.323 177.270 175.800 0.246 0.000 1.103 150 F CA 0.029 58.121 58.000 0.154 0.000 1.157 150 F CB 1.178 40.242 39.000 0.108 0.000 1.167 150 F HN -0.142 nan 8.300 nan 0.000 0.529 151 T N 4.587 119.372 114.554 0.385 0.000 2.845 151 T HA 0.329 4.679 4.350 -0.000 0.000 0.288 151 T C -0.581 174.313 174.700 0.323 0.000 0.980 151 T CA -0.466 61.814 62.100 0.299 0.000 1.071 151 T CB 0.920 69.888 68.868 0.167 0.000 0.941 151 T HN 0.350 nan 8.240 nan 0.000 0.487 152 L N 3.443 124.779 121.223 0.189 0.000 2.313 152 L HA 0.278 4.618 4.340 -0.000 0.000 0.282 152 L C 0.982 177.817 176.870 -0.059 0.000 1.092 152 L CA 0.537 55.300 54.840 -0.128 0.000 0.831 152 L CB 0.267 42.180 42.059 -0.242 0.000 1.159 152 L HN 0.703 nan 8.230 nan 0.000 0.442 153 E N 3.562 123.720 120.200 -0.071 0.000 2.431 153 E HA 0.369 4.718 4.350 -0.000 0.000 0.200 153 E C 0.471 177.052 176.600 -0.033 0.000 0.995 153 E CA 0.330 56.722 56.400 -0.014 0.000 0.915 153 E CB 0.679 30.397 29.700 0.031 0.000 0.930 153 E HN 0.879 nan 8.360 nan 0.000 0.496 154 G N 0.079 108.833 108.800 -0.077 0.000 2.315 154 G HA2 0.182 4.142 3.960 -0.000 0.000 0.294 154 G HA3 0.182 4.142 3.960 -0.000 0.000 0.294 154 G C -1.973 172.886 174.900 -0.069 0.000 1.300 154 G CA -0.588 44.480 45.100 -0.052 0.000 0.843 154 G HN 0.067 nan 8.290 nan 0.000 0.527 155 C N 0.745 120.025 119.300 -0.034 0.000 2.397 155 C HA 0.786 5.246 4.460 -0.000 0.000 0.325 155 C C 0.043 175.036 174.990 0.005 0.000 1.201 155 C CA -0.623 58.383 59.018 -0.020 0.000 1.377 155 C CB -0.176 27.553 27.740 -0.017 0.000 2.038 155 C HN 0.667 nan 8.230 nan 0.000 0.457 156 M N 5.562 125.174 119.600 0.020 0.000 2.077 156 M HA 0.295 4.775 4.480 -0.000 0.000 0.348 156 M C 0.086 176.409 176.300 0.039 0.000 1.252 156 M CA 0.083 55.401 55.300 0.030 0.000 1.096 156 M CB 0.785 33.409 32.600 0.040 0.000 1.568 156 M HN 0.583 nan 8.290 nan 0.000 0.456 157 K N 3.431 123.850 120.400 0.030 0.000 2.436 157 K HA -0.009 4.311 4.320 -0.000 0.000 0.282 157 K C -0.032 176.597 176.600 0.048 0.000 1.044 157 K CA 0.565 56.872 56.287 0.034 0.000 1.028 157 K CB 0.350 32.861 32.500 0.018 0.000 0.919 157 K HN 0.682 nan 8.250 nan 0.000 0.474 158 Q N 1.238 121.082 119.800 0.073 0.000 2.434 158 Q HA -0.284 4.055 4.340 -0.000 0.000 0.299 158 Q C 0.317 176.408 176.000 0.151 0.000 1.286 158 Q CA 0.550 56.423 55.803 0.118 0.000 0.872 158 Q CB -1.273 27.511 28.738 0.078 0.000 1.193 158 Q HN 0.784 nan 8.270 nan 0.000 0.466 159 A N 0.191 123.093 122.820 0.137 0.000 2.072 159 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 159 A C 0.729 178.427 177.584 0.190 0.000 1.156 159 A CA 0.842 52.958 52.037 0.132 0.000 0.701 159 A CB 0.338 19.390 19.000 0.086 0.000 0.816 159 A HN 0.408 nan 8.150 nan 0.000 0.458 160 E N -0.706 119.626 120.200 0.220 0.000 2.165 160 E HA 0.410 4.759 4.350 -0.000 0.000 0.266 160 E C -1.527 175.227 176.600 0.257 0.000 0.889 160 E CA -0.923 55.605 56.400 0.213 0.000 0.756 160 E CB 0.826 30.593 29.700 0.111 0.000 1.131 160 E HN 0.309 nan 8.360 nan 0.000 0.411 161 Y N 5.724 126.107 120.300 0.138 0.000 2.359 161 Y HA 0.399 4.949 4.550 -0.000 0.000 0.330 161 Y C -1.205 174.679 175.900 -0.027 0.000 1.143 161 Y CA -0.117 57.944 58.100 -0.065 0.000 1.318 161 Y CB 0.538 38.947 38.460 -0.085 0.000 1.234 161 Y HN 0.479 nan 8.280 nan 0.000 0.522 162 L N 6.723 127.311 121.223 -1.058 0.000 2.641 162 L HA 0.199 4.539 4.340 -0.000 0.000 0.261 162 L C -1.136 175.320 176.870 -0.690 0.000 0.926 162 L CA -0.654 53.719 54.840 -0.779 0.000 0.917 162 L CB 1.459 43.179 42.059 -0.564 0.000 1.361 162 L HN 0.898 nan 8.230 nan 0.000 0.417 163 N N 3.778 122.125 118.700 -0.589 0.000 2.669 163 N HA -0.206 4.534 4.740 -0.000 0.000 0.266 163 N C 0.954 176.318 175.510 -0.243 0.000 1.024 163 N CA 1.532 54.402 53.050 -0.299 0.000 0.766 163 N CB -0.782 37.582 38.487 -0.205 0.000 0.898 163 N HN 1.118 nan 8.380 nan 0.000 0.548 164 G N -1.291 107.362 108.800 -0.245 0.000 2.159 164 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 164 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 164 G C -0.279 174.538 174.900 -0.140 0.000 0.977 164 G CA 0.624 45.693 45.100 -0.053 0.000 0.652 164 G HN 0.623 nan 8.290 nan 0.000 0.531 165 D N -1.510 118.648 120.400 -0.404 0.000 2.583 165 D HA 0.552 5.192 4.640 -0.000 0.000 0.248 165 D C -1.233 174.648 176.300 -0.699 0.000 1.209 165 D CA -0.450 53.264 54.000 -0.477 0.000 0.848 165 D CB 1.301 41.800 40.800 -0.503 0.000 1.431 165 D HN -0.003 nan 8.370 nan 0.000 0.436 166 Y N 1.065 121.218 120.300 -0.245 0.000 2.334 166 Y HA 0.321 4.871 4.550 -0.000 0.000 0.336 166 Y C 0.456 176.226 175.900 -0.217 0.000 0.960 166 Y CA -0.518 57.538 58.100 -0.074 0.000 1.164 166 Y CB 1.145 39.619 38.460 0.023 0.000 1.155 166 Y HN 0.108 nan 8.280 nan 0.000 0.478 167 H N 1.268 120.380 119.070 0.070 0.000 2.533 167 H HA 0.256 4.812 4.556 -0.000 0.000 0.343 167 H C -0.935 174.423 175.328 0.050 0.000 1.160 167 H CA -1.146 54.920 56.048 0.031 0.000 1.218 167 H CB 1.662 31.407 29.762 -0.029 0.000 1.566 167 H HN 0.544 nan 8.280 nan 0.000 0.522 168 D N 1.622 122.116 120.400 0.157 0.000 2.424 168 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 168 D C -0.241 176.116 176.300 0.094 0.000 1.134 168 D CA 0.025 54.085 54.000 0.100 0.000 0.881 168 D CB 1.312 42.153 40.800 0.068 0.000 1.191 168 D HN 0.098 nan 8.370 nan 0.000 0.445 169 V N 3.710 123.669 119.914 0.075 0.000 2.448 169 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 169 V C 0.198 176.319 176.094 0.044 0.000 1.025 169 V CA -1.027 61.314 62.300 0.068 0.000 0.859 169 V CB 1.659 33.526 31.823 0.074 0.000 0.988 169 V HN 0.389 nan 8.190 nan 0.000 0.431 170 N N 4.113 122.839 118.700 0.044 0.000 2.497 170 N HA 0.326 5.066 4.740 -0.000 0.000 0.271 170 N C -0.440 175.057 175.510 -0.023 0.000 1.142 170 N CA -0.053 52.966 53.050 -0.052 0.000 0.965 170 N CB 1.403 39.824 38.487 -0.110 0.000 1.077 170 N HN 0.734 nan 8.380 nan 0.000 0.462 171 M N 3.777 123.326 119.600 -0.086 0.000 2.061 171 M HA 0.299 4.779 4.480 -0.000 0.000 0.346 171 M C -1.543 174.742 176.300 -0.026 0.000 1.112 171 M CA -0.535 54.782 55.300 0.029 0.000 1.021 171 M CB 0.280 32.915 32.600 0.059 0.000 1.530 171 M HN 0.381 nan 8.290 nan 0.000 0.437 172 Y N 3.118 123.507 120.300 0.148 0.000 2.457 172 Y HA 0.843 5.393 4.550 -0.000 0.000 0.333 172 Y C -0.009 176.093 175.900 0.338 0.000 1.119 172 Y CA -0.613 57.620 58.100 0.221 0.000 1.143 172 Y CB 1.991 40.572 38.460 0.202 0.000 1.230 172 Y HN 0.734 nan 8.280 nan 0.000 0.469 173 A N 2.543 125.697 122.820 0.558 0.000 2.574 173 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 173 A C -1.467 176.220 177.584 0.172 0.000 1.062 173 A CA -0.892 51.391 52.037 0.409 0.000 0.686 173 A CB 1.945 21.060 19.000 0.192 0.000 1.285 173 A HN 0.774 nan 8.150 nan 0.000 0.403 174 R N 1.750 122.194 120.500 -0.093 0.000 2.538 174 R HA 0.607 4.946 4.340 -0.000 0.000 0.292 174 R C -1.503 174.767 176.300 -0.050 0.000 1.008 174 R CA -0.553 55.374 56.100 -0.290 0.000 0.896 174 R CB 1.183 30.936 30.300 -0.911 0.000 1.187 174 R HN 0.705 nan 8.270 nan 0.000 0.440 175 I N 6.259 126.817 120.570 -0.020 0.000 2.359 175 I HA 0.394 4.564 4.170 -0.000 0.000 0.294 175 I C -0.215 175.929 176.117 0.045 0.000 0.987 175 I CA -0.733 60.580 61.300 0.021 0.000 1.225 175 I CB 1.639 39.636 38.000 -0.004 0.000 1.366 175 I HN 0.549 nan 8.210 nan 0.000 0.466 176 I N 5.138 125.775 120.570 0.111 0.000 2.497 176 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 176 I C -1.097 175.071 176.117 0.086 0.000 1.060 176 I CA -0.510 60.847 61.300 0.095 0.000 1.071 176 I CB 2.118 40.195 38.000 0.127 0.000 1.216 176 I HN 0.388 nan 8.210 nan 0.000 0.442 177 D N 6.184 126.606 120.400 0.037 0.000 2.329 177 D HA 0.382 5.022 4.640 -0.000 0.000 0.232 177 D C -0.027 176.283 176.300 0.018 0.000 1.088 177 D CA -0.177 53.837 54.000 0.023 0.000 0.835 177 D CB 2.343 43.147 40.800 0.006 0.000 1.078 177 D HN 0.546 nan 8.370 nan 0.000 0.495 178 A N 3.693 126.525 122.820 0.021 0.000 2.539 178 A HA 0.260 4.579 4.320 -0.000 0.000 0.306 178 A C 0.061 177.645 177.584 0.000 0.000 1.392 178 A CA -0.301 51.741 52.037 0.010 0.000 1.060 178 A CB 0.236 19.242 19.000 0.009 0.000 1.134 178 A HN 0.344 nan 8.150 nan 0.000 0.542 179 D N 0.000 120.398 120.400 -0.003 0.000 6.856 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 179 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 179 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683