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 1ufb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNRARDWLEQ ARHNLRHAQG SLGLGDYAWA CFAAQQAAEA ALKGLHLARG DATA SEQUENCE QVAWGHSILD LLADLPEDVD VPEDLVEAAK VLDKYYIPTR YPDAHPAGPA DATA SEQUENCE ARHYTRLEAE EALDLAQKIL AFVEEKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 N N 2.505 121.217 118.700 0.019 0.000 2.689 2 N HA -0.268 4.472 4.740 0.001 0.000 0.263 2 N C -0.263 175.285 175.510 0.063 0.000 0.987 2 N CA 1.711 54.778 53.050 0.030 0.000 0.782 2 N CB -1.368 37.125 38.487 0.010 0.000 0.903 2 N HN 0.786 nan 8.380 nan 0.000 0.547 3 R N -3.427 117.128 120.500 0.092 0.000 3.922 3 R HA -0.262 4.079 4.340 0.001 0.000 0.447 3 R C 1.441 177.895 176.300 0.256 0.000 1.035 3 R CA 1.432 57.635 56.100 0.172 0.000 1.289 3 R CB -2.200 28.244 30.300 0.239 0.000 1.906 3 R HN 0.651 nan 8.270 nan 0.000 0.540 4 A N 1.351 124.255 122.820 0.140 0.000 1.927 4 A HA -0.214 4.107 4.320 0.001 0.000 0.220 4 A C 2.117 179.799 177.584 0.163 0.000 1.185 4 A CA 1.913 54.024 52.037 0.124 0.000 0.639 4 A CB -0.443 18.573 19.000 0.027 0.000 0.820 4 A HN 0.459 nan 8.150 nan 0.000 0.451 5 R N -0.659 119.906 120.500 0.110 0.000 2.115 5 R HA -0.090 4.251 4.340 0.001 0.000 0.230 5 R C 1.570 177.923 176.300 0.090 0.000 1.111 5 R CA 1.183 57.334 56.100 0.084 0.000 0.976 5 R CB -0.377 29.952 30.300 0.047 0.000 0.870 5 R HN 0.484 nan 8.270 nan 0.000 0.445 6 D N -0.101 120.356 120.400 0.095 0.000 2.104 6 D HA -0.190 4.451 4.640 0.001 0.000 0.194 6 D C 1.580 177.862 176.300 -0.031 0.000 0.994 6 D CA 1.132 55.136 54.000 0.007 0.000 0.830 6 D CB -0.236 40.546 40.800 -0.030 0.000 0.959 6 D HN 0.255 nan 8.370 nan 0.000 0.452 7 W N 0.618 121.916 121.300 -0.003 0.000 2.388 7 W HA -0.020 4.641 4.660 0.001 0.000 0.294 7 W C 2.228 178.756 176.519 0.015 0.000 1.212 7 W CA 0.029 57.375 57.345 0.002 0.000 1.271 7 W CB -0.715 28.739 29.460 -0.011 0.000 1.126 7 W HN -0.014 nan 8.180 nan 0.000 0.535 8 L N 0.757 122.112 121.223 0.221 0.000 2.093 8 L HA -0.162 4.179 4.340 0.001 0.000 0.208 8 L C 2.312 179.239 176.870 0.095 0.000 1.085 8 L CA 2.194 57.117 54.840 0.138 0.000 0.755 8 L CB -1.060 41.057 42.059 0.096 0.000 0.904 8 L HN -0.073 nan 8.230 nan 0.000 0.435 9 E N -0.564 119.675 120.200 0.065 0.000 2.077 9 E HA -0.288 4.063 4.350 0.001 0.000 0.193 9 E C 2.192 178.824 176.600 0.054 0.000 0.989 9 E CA 1.502 57.929 56.400 0.045 0.000 0.800 9 E CB -0.315 29.391 29.700 0.011 0.000 0.746 9 E HN 0.544 nan 8.360 nan 0.000 0.452 10 Q N 0.164 119.970 119.800 0.010 0.000 2.112 10 Q HA -0.114 4.226 4.340 0.001 0.000 0.206 10 Q C 1.967 178.024 176.000 0.094 0.000 0.987 10 Q CA 2.353 58.161 55.803 0.009 0.000 0.858 10 Q CB -0.735 27.919 28.738 -0.140 0.000 0.905 10 Q HN 0.332 nan 8.270 nan 0.000 0.420 11 A N 0.252 123.135 122.820 0.104 0.000 1.902 11 A HA -0.170 4.151 4.320 0.001 0.000 0.217 11 A C 2.097 179.738 177.584 0.095 0.000 1.181 11 A CA 1.534 53.638 52.037 0.111 0.000 0.623 11 A CB -0.447 18.630 19.000 0.128 0.000 0.818 11 A HN 0.411 nan 8.150 nan 0.000 0.443 12 R N -1.609 118.949 120.500 0.095 0.000 2.115 12 R HA -0.098 4.243 4.340 0.001 0.000 0.230 12 R C 2.266 178.620 176.300 0.089 0.000 1.111 12 R CA 1.177 57.326 56.100 0.082 0.000 0.976 12 R CB -0.488 29.857 30.300 0.075 0.000 0.870 12 R HN 0.793 nan 8.270 nan 0.000 0.445 13 H N 1.097 120.189 119.070 0.036 0.000 2.357 13 H HA -0.044 4.512 4.556 0.001 0.000 0.301 13 H C 1.281 176.655 175.328 0.077 0.000 1.082 13 H CA 1.366 57.439 56.048 0.042 0.000 1.342 13 H CB 0.275 30.044 29.762 0.012 0.000 1.389 13 H HN 0.116 nan 8.280 nan 0.000 0.511 14 N N 1.056 119.769 118.700 0.022 0.000 2.104 14 N HA -0.150 4.591 4.740 0.001 0.000 0.190 14 N C 2.155 177.677 175.510 0.019 0.000 1.024 14 N CA 0.845 53.907 53.050 0.019 0.000 0.853 14 N CB -0.581 37.941 38.487 0.058 0.000 1.008 14 N HN 0.292 nan 8.380 nan 0.000 0.424 15 L N 1.640 122.876 121.223 0.020 0.000 2.056 15 L HA -0.038 4.303 4.340 0.001 0.000 0.207 15 L C 2.099 178.964 176.870 -0.008 0.000 1.078 15 L CA 1.471 56.323 54.840 0.019 0.000 0.749 15 L CB -0.350 41.729 42.059 0.033 0.000 0.901 15 L HN 0.052 nan 8.230 nan 0.000 0.433 16 R N -1.658 118.822 120.500 -0.033 0.000 2.096 16 R HA -0.191 4.149 4.340 0.001 0.000 0.235 16 R C 2.317 178.572 176.300 -0.076 0.000 1.127 16 R CA 1.325 57.396 56.100 -0.049 0.000 0.968 16 R CB -0.714 29.558 30.300 -0.046 0.000 0.861 16 R HN 0.572 nan 8.270 nan 0.000 0.440 17 H N 0.513 119.459 119.070 -0.205 0.000 2.387 17 H HA -0.041 4.516 4.556 0.001 0.000 0.299 17 H C 1.835 177.135 175.328 -0.047 0.000 1.090 17 H CA 1.502 57.454 56.048 -0.160 0.000 1.332 17 H CB 0.228 29.870 29.762 -0.199 0.000 1.386 17 H HN 0.246 nan 8.280 nan 0.000 0.516 18 A N 0.998 123.767 122.820 -0.084 0.000 1.902 18 A HA -0.205 4.116 4.320 0.001 0.000 0.217 18 A C 2.417 179.952 177.584 -0.083 0.000 1.181 18 A CA 1.596 53.594 52.037 -0.065 0.000 0.623 18 A CB -0.534 18.471 19.000 0.008 0.000 0.818 18 A HN 0.578 nan 8.150 nan 0.000 0.443 19 Q N -0.806 118.955 119.800 -0.064 0.000 2.050 19 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 19 Q C 2.232 178.188 176.000 -0.073 0.000 0.980 19 Q CA 1.307 57.084 55.803 -0.043 0.000 0.840 19 Q CB -0.518 28.205 28.738 -0.026 0.000 0.898 19 Q HN 0.667 nan 8.270 nan 0.000 0.424 20 G N 0.232 108.957 108.800 -0.125 0.000 2.432 20 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 20 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 20 G C 1.472 176.262 174.900 -0.183 0.000 1.135 20 G CA 0.965 45.980 45.100 -0.141 0.000 0.767 20 G HN 0.233 nan 8.290 nan 0.000 0.550 21 S N 0.324 115.865 115.700 -0.265 0.000 2.355 21 S HA -0.092 4.379 4.470 0.001 0.000 0.222 21 S C 2.156 176.691 174.600 -0.108 0.000 1.031 21 S CA 1.013 59.084 58.200 -0.215 0.000 0.993 21 S CB -0.345 62.746 63.200 -0.181 0.000 0.859 21 S HN 0.247 nan 8.310 nan 0.000 0.453 22 L N 2.410 123.614 121.223 -0.032 0.000 2.013 22 L HA -0.084 4.256 4.340 0.001 0.000 0.212 22 L C 2.273 179.162 176.870 0.033 0.000 1.073 22 L CA 2.180 57.067 54.840 0.078 0.000 0.753 22 L CB -1.406 40.710 42.059 0.094 0.000 0.890 22 L HN 0.329 nan 8.230 nan 0.000 0.432 23 G N -0.739 108.052 108.800 -0.016 0.000 2.442 23 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 23 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 23 G C 1.540 176.406 174.900 -0.057 0.000 1.141 23 G CA 1.023 46.109 45.100 -0.023 0.000 0.763 23 G HN 0.461 nan 8.290 nan 0.000 0.554 24 L N 0.272 121.434 121.223 -0.101 0.000 2.554 24 L HA 0.236 4.576 4.340 0.001 0.000 0.226 24 L C 2.069 178.828 176.870 -0.185 0.000 1.137 24 L CA 0.456 55.219 54.840 -0.129 0.000 0.863 24 L CB -0.032 41.938 42.059 -0.148 0.000 0.985 24 L HN 0.382 nan 8.230 nan 0.000 0.451 25 G N -0.086 108.560 108.800 -0.256 0.000 2.136 25 G HA2 -0.228 3.732 3.960 0.001 0.000 0.242 25 G HA3 -0.228 3.732 3.960 0.001 0.000 0.242 25 G C -0.225 174.199 174.900 -0.793 0.000 0.989 25 G CA -0.012 44.755 45.100 -0.555 0.000 0.682 25 G HN 0.339 nan 8.290 nan 0.000 0.522 26 D N 0.152 120.273 120.400 -0.464 0.000 2.564 26 D HA 0.415 5.055 4.640 0.001 0.000 0.226 26 D C 1.183 177.392 176.300 -0.152 0.000 1.149 26 D CA -0.489 53.354 54.000 -0.262 0.000 0.994 26 D CB -0.184 40.545 40.800 -0.117 0.000 1.029 26 D HN 0.489 nan 8.370 nan 0.000 0.517 27 Y N 0.842 121.162 120.300 0.034 0.000 2.242 27 Y HA -0.173 4.378 4.550 0.001 0.000 0.291 27 Y C 2.475 178.332 175.900 -0.072 0.000 1.137 27 Y CA 0.611 58.716 58.100 0.009 0.000 1.181 27 Y CB 0.025 38.518 38.460 0.055 0.000 0.989 27 Y HN 0.336 nan 8.280 nan 0.000 0.527 28 A N -0.216 122.606 122.820 0.003 0.000 1.898 28 A HA -0.190 4.131 4.320 0.001 0.000 0.216 28 A C 1.719 179.130 177.584 -0.289 0.000 1.181 28 A CA 1.387 53.172 52.037 -0.420 0.000 0.620 28 A CB -1.197 17.520 19.000 -0.472 0.000 0.819 28 A HN 0.642 nan 8.150 nan 0.000 0.442 29 W N -0.168 121.036 121.300 -0.161 0.000 2.374 29 W HA -0.001 4.659 4.660 0.001 0.000 0.288 29 W C 2.701 179.224 176.519 0.007 0.000 1.218 29 W CA 1.407 58.728 57.345 -0.040 0.000 1.245 29 W CB -0.146 29.296 29.460 -0.031 0.000 1.126 29 W HN 0.403 nan 8.180 nan 0.000 0.545 30 A N -0.910 121.993 122.820 0.139 0.000 1.902 30 A HA -0.208 4.113 4.320 0.001 0.000 0.217 30 A C 1.910 179.493 177.584 -0.002 0.000 1.181 30 A CA 1.812 53.887 52.037 0.065 0.000 0.623 30 A CB -1.329 17.711 19.000 0.067 0.000 0.818 30 A HN 0.320 nan 8.150 nan 0.000 0.443 31 C N -1.982 117.234 119.300 -0.139 0.000 2.429 31 C HA -0.059 4.402 4.460 0.001 0.000 0.277 31 C C 2.419 177.336 174.990 -0.121 0.000 1.262 31 C CA 0.936 59.739 59.018 -0.358 0.000 1.733 31 C CB -1.617 25.512 27.740 -1.017 0.000 2.010 31 C HN 0.692 nan 8.230 nan 0.000 0.483 32 F N 2.457 122.274 119.950 -0.223 0.000 2.134 32 F HA -0.045 4.483 4.527 0.002 0.000 0.299 32 F C 2.314 178.140 175.800 0.043 0.000 1.097 32 F CA 1.498 59.428 58.000 -0.117 0.000 1.264 32 F CB -0.567 38.220 39.000 -0.354 0.000 1.001 32 F HN 0.140 nan 8.300 nan 0.000 0.479 33 A N 0.339 123.162 122.820 0.004 0.000 1.972 33 A HA 0.005 4.325 4.320 0.001 0.000 0.219 33 A C 2.396 179.953 177.584 -0.044 0.000 1.169 33 A CA 1.553 53.584 52.037 -0.010 0.000 0.635 33 A CB -1.477 17.672 19.000 0.247 0.000 0.810 33 A HN 0.514 nan 8.150 nan 0.000 0.446 34 A N -0.920 121.898 122.820 -0.004 0.000 1.873 34 A HA -0.203 4.118 4.320 0.001 0.000 0.215 34 A C 2.200 179.811 177.584 0.045 0.000 1.186 34 A CA 1.736 53.796 52.037 0.038 0.000 0.616 34 A CB -0.530 18.513 19.000 0.071 0.000 0.823 34 A HN 0.518 nan 8.150 nan 0.000 0.442 35 Q N -0.614 119.217 119.800 0.053 0.000 2.135 35 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 35 Q C 2.037 178.025 176.000 -0.019 0.000 0.981 35 Q CA 1.809 57.651 55.803 0.065 0.000 0.856 35 Q CB -0.318 28.507 28.738 0.145 0.000 0.902 35 Q HN 0.661 nan 8.270 nan 0.000 0.425 36 Q N -0.160 119.536 119.800 -0.173 0.000 2.084 36 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 36 Q C 2.013 178.018 176.000 0.008 0.000 0.978 36 Q CA 1.399 57.123 55.803 -0.132 0.000 0.844 36 Q CB -0.427 28.132 28.738 -0.297 0.000 0.898 36 Q HN 0.461 nan 8.270 nan 0.000 0.426 37 A N 1.236 124.065 122.820 0.015 0.000 1.865 37 A HA -0.172 4.149 4.320 0.001 0.000 0.217 37 A C 2.352 179.986 177.584 0.083 0.000 1.191 37 A CA 2.298 54.371 52.037 0.060 0.000 0.623 37 A CB -0.858 18.174 19.000 0.054 0.000 0.826 37 A HN 0.388 nan 8.150 nan 0.000 0.444 38 A N -0.721 122.143 122.820 0.072 0.000 1.902 38 A HA -0.196 4.124 4.320 0.001 0.000 0.217 38 A C 2.077 179.713 177.584 0.087 0.000 1.181 38 A CA 1.868 53.953 52.037 0.080 0.000 0.623 38 A CB -0.571 18.470 19.000 0.068 0.000 0.818 38 A HN 0.689 nan 8.150 nan 0.000 0.443 39 E N -0.187 120.062 120.200 0.082 0.000 2.051 39 E HA -0.134 4.217 4.350 0.001 0.000 0.192 39 E C 2.195 178.876 176.600 0.136 0.000 0.991 39 E CA 1.032 57.482 56.400 0.085 0.000 0.799 39 E CB -0.244 29.511 29.700 0.092 0.000 0.748 39 E HN 0.528 nan 8.360 nan 0.000 0.449 40 A N 1.274 124.217 122.820 0.206 0.000 1.902 40 A HA -0.107 4.214 4.320 0.001 0.000 0.217 40 A C 2.397 180.162 177.584 0.301 0.000 1.181 40 A CA 1.849 54.111 52.037 0.374 0.000 0.623 40 A CB -0.772 18.398 19.000 0.284 0.000 0.818 40 A HN 0.413 nan 8.150 nan 0.000 0.443 41 A N -0.202 122.731 122.820 0.189 0.000 1.883 41 A HA -0.091 4.229 4.320 0.001 0.000 0.217 41 A C 2.173 179.828 177.584 0.118 0.000 1.186 41 A CA 1.619 53.747 52.037 0.151 0.000 0.624 41 A CB -0.638 18.439 19.000 0.128 0.000 0.822 41 A HN 0.479 nan 8.150 nan 0.000 0.444 42 L N -1.089 120.201 121.223 0.112 0.000 2.141 42 L HA -0.144 4.197 4.340 0.001 0.000 0.209 42 L C 2.502 179.424 176.870 0.088 0.000 1.094 42 L CA 1.396 56.303 54.840 0.112 0.000 0.763 42 L CB -0.366 41.772 42.059 0.131 0.000 0.908 42 L HN 0.359 nan 8.230 nan 0.000 0.437 43 K N -0.022 120.345 120.400 -0.055 0.000 2.148 43 K HA -0.078 4.242 4.320 0.001 0.000 0.204 43 K C 2.115 178.467 176.600 -0.414 0.000 1.050 43 K CA 1.074 57.150 56.287 -0.353 0.000 0.942 43 K CB -0.290 31.764 32.500 -0.745 0.000 0.724 43 K HN 0.369 nan 8.250 nan 0.000 0.446 44 G N 1.423 110.111 108.800 -0.185 0.000 2.408 44 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 44 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 44 G C 1.398 176.248 174.900 -0.083 0.000 1.150 44 G CA 0.289 45.333 45.100 -0.094 0.000 0.776 44 G HN 0.142 nan 8.290 nan 0.000 0.542 45 L N 0.247 121.433 121.223 -0.062 0.000 2.046 45 L HA -0.043 4.298 4.340 0.001 0.000 0.208 45 L C 2.547 179.314 176.870 -0.172 0.000 1.077 45 L CA 1.815 56.586 54.840 -0.115 0.000 0.747 45 L CB -0.834 41.154 42.059 -0.119 0.000 0.896 45 L HN 0.289 nan 8.230 nan 0.000 0.432 46 H N -0.557 118.418 119.070 -0.157 0.000 2.319 46 H HA -0.142 4.415 4.556 0.001 0.000 0.299 46 H C 2.337 177.554 175.328 -0.184 0.000 1.092 46 H CA 2.188 58.133 56.048 -0.173 0.000 1.302 46 H CB -0.166 29.457 29.762 -0.232 0.000 1.373 46 H HN 0.358 nan 8.280 nan 0.000 0.497 47 L N 0.173 121.322 121.223 -0.122 0.000 2.083 47 L HA -0.146 4.194 4.340 0.001 0.000 0.209 47 L C 2.916 179.735 176.870 -0.085 0.000 1.083 47 L CA 0.861 55.614 54.840 -0.145 0.000 0.752 47 L CB -0.438 41.484 42.059 -0.228 0.000 0.899 47 L HN 0.213 nan 8.230 nan 0.000 0.433 48 A N -0.472 122.300 122.820 -0.081 0.000 1.972 48 A HA -0.142 4.179 4.320 0.001 0.000 0.219 48 A C 1.915 179.461 177.584 -0.064 0.000 1.169 48 A CA 1.220 53.221 52.037 -0.061 0.000 0.635 48 A CB -0.271 18.690 19.000 -0.065 0.000 0.810 48 A HN 0.238 nan 8.150 nan 0.000 0.446 49 R N -0.893 119.559 120.500 -0.080 0.000 2.449 49 R HA 0.205 4.545 4.340 0.001 0.000 0.262 49 R C 1.187 177.461 176.300 -0.045 0.000 1.006 49 R CA 0.391 56.449 56.100 -0.070 0.000 1.104 49 R CB -1.042 29.199 30.300 -0.098 0.000 1.206 49 R HN 0.789 nan 8.270 nan 0.000 0.538 50 G N 0.880 109.656 108.800 -0.041 0.000 2.162 50 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 50 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 50 G C 0.031 174.918 174.900 -0.023 0.000 0.976 50 G CA 0.213 45.296 45.100 -0.028 0.000 0.655 50 G HN 0.422 nan 8.290 nan 0.000 0.533 51 Q N -0.789 118.999 119.800 -0.020 0.000 2.266 51 Q HA 0.658 4.999 4.340 0.001 0.000 0.261 51 Q C -0.511 175.429 176.000 -0.100 0.000 0.985 51 Q CA -0.895 54.903 55.803 -0.010 0.000 0.873 51 Q CB 2.908 31.701 28.738 0.091 0.000 1.306 51 Q HN 0.119 nan 8.270 nan 0.000 0.447 52 V N 1.766 121.592 119.914 -0.147 0.000 2.347 52 V HA 0.564 4.685 4.120 0.001 0.000 0.280 52 V C -0.401 175.358 176.094 -0.558 0.000 1.021 52 V CA -0.374 61.715 62.300 -0.352 0.000 0.847 52 V CB 1.023 32.699 31.823 -0.245 0.000 0.990 52 V HN 0.855 nan 8.190 nan 0.000 0.444 53 A N 5.104 127.436 122.820 -0.813 0.000 2.294 53 A HA 0.936 5.257 4.320 0.001 0.000 0.330 53 A C -1.270 175.653 177.584 -1.102 0.000 1.133 53 A CA -0.482 51.039 52.037 -0.860 0.000 0.836 53 A CB 0.935 19.329 19.000 -1.009 0.000 1.190 53 A HN 0.798 nan 8.150 nan 0.000 0.492 54 W N -0.774 120.351 121.300 -0.292 0.000 3.032 54 W HA 0.615 5.276 4.660 0.002 0.000 0.341 54 W C 0.504 176.845 176.519 -0.297 0.000 1.202 54 W CA 0.531 57.727 57.345 -0.249 0.000 1.132 54 W CB 1.146 30.497 29.460 -0.180 0.000 1.465 54 W HN 1.625 nan 8.180 nan 0.000 0.576 55 G N 0.338 109.071 108.800 -0.110 0.000 2.698 55 G HA2 -0.173 3.787 3.960 0.001 0.000 0.225 55 G HA3 -0.173 3.787 3.960 0.001 0.000 0.225 55 G C -0.448 173.977 174.900 -0.792 0.000 1.345 55 G CA -0.331 44.517 45.100 -0.419 0.000 0.871 55 G HN 0.827 nan 8.290 nan 0.000 0.540 56 H N -0.560 118.392 119.070 -0.197 0.000 2.785 56 H HA 0.419 4.976 4.556 0.001 0.000 0.268 56 H C 1.023 176.244 175.328 -0.178 0.000 1.153 56 H CA 0.565 56.415 56.048 -0.330 0.000 1.111 56 H CB 0.731 29.930 29.762 -0.938 0.000 1.633 56 H HN 0.502 nan 8.280 nan 0.000 0.576 57 S N 1.985 117.638 115.700 -0.078 0.000 2.404 57 S HA 0.152 4.623 4.470 0.001 0.000 0.309 57 S C 1.413 175.999 174.600 -0.023 0.000 1.076 57 S CA -0.631 57.553 58.200 -0.026 0.000 1.095 57 S CB -0.034 63.154 63.200 -0.020 0.000 0.972 57 S HN 0.087 nan 8.310 nan 0.000 0.484 58 I N 5.587 126.155 120.570 -0.003 0.000 2.335 58 I HA -0.158 4.013 4.170 0.001 0.000 0.251 58 I C 2.112 178.225 176.117 -0.007 0.000 1.129 58 I CA 1.216 62.516 61.300 0.001 0.000 1.402 58 I CB -1.366 36.637 38.000 0.006 0.000 1.069 58 I HN 0.666 nan 8.210 nan 0.000 0.424 59 L N 0.212 121.428 121.223 -0.012 0.000 1.994 59 L HA -0.237 4.104 4.340 0.001 0.000 0.208 59 L C 2.317 179.183 176.870 -0.006 0.000 1.071 59 L CA 1.534 56.366 54.840 -0.015 0.000 0.745 59 L CB -0.561 41.489 42.059 -0.015 0.000 0.892 59 L HN 0.246 nan 8.230 nan 0.000 0.431 60 D N -0.100 120.295 120.400 -0.008 0.000 2.144 60 D HA -0.146 4.495 4.640 0.001 0.000 0.199 60 D C 2.380 178.686 176.300 0.009 0.000 0.984 60 D CA 1.113 55.110 54.000 -0.006 0.000 0.834 60 D CB 0.017 40.804 40.800 -0.023 0.000 0.955 60 D HN 0.303 nan 8.370 nan 0.000 0.465 61 L N 0.401 121.629 121.223 0.008 0.000 2.083 61 L HA -0.140 4.201 4.340 0.001 0.000 0.209 61 L C 2.558 179.552 176.870 0.207 0.000 1.083 61 L CA 0.616 55.502 54.840 0.077 0.000 0.752 61 L CB -0.236 41.848 42.059 0.041 0.000 0.899 61 L HN 0.023 nan 8.230 nan 0.000 0.433 62 L N -0.792 120.482 121.223 0.085 0.000 2.109 62 L HA -0.099 4.242 4.340 0.001 0.000 0.207 62 L C 2.783 179.683 176.870 0.050 0.000 1.086 62 L CA 0.903 55.770 54.840 0.046 0.000 0.760 62 L CB -0.571 41.462 42.059 -0.044 0.000 0.910 62 L HN 0.196 nan 8.230 nan 0.000 0.437 63 A N -0.478 122.367 122.820 0.042 0.000 1.969 63 A HA -0.172 4.149 4.320 0.001 0.000 0.218 63 A C 1.596 179.216 177.584 0.060 0.000 1.169 63 A CA 1.533 53.591 52.037 0.034 0.000 0.635 63 A CB -0.322 18.689 19.000 0.018 0.000 0.810 63 A HN 0.317 nan 8.150 nan 0.000 0.445 64 D N -0.311 120.152 120.400 0.105 0.000 2.349 64 D HA 0.167 4.808 4.640 0.001 0.000 0.224 64 D C 0.346 176.772 176.300 0.210 0.000 1.029 64 D CA 0.100 54.187 54.000 0.145 0.000 0.879 64 D CB -0.113 40.762 40.800 0.125 0.000 0.906 64 D HN 0.383 nan 8.370 nan 0.000 0.528 65 L N 1.293 122.584 121.223 0.115 0.000 2.452 65 L HA 0.203 4.544 4.340 0.001 0.000 0.267 65 L C -1.736 175.128 176.870 -0.010 0.000 1.188 65 L CA -1.663 53.148 54.840 -0.047 0.000 0.821 65 L CB 0.028 42.035 42.059 -0.087 0.000 1.102 65 L HN -0.227 nan 8.230 nan 0.000 0.470 66 P HA -0.086 nan 4.420 nan 0.000 0.269 66 P C 0.371 177.667 177.300 -0.008 0.000 1.211 66 P CA -0.018 63.070 63.100 -0.019 0.000 0.781 66 P CB 0.476 32.153 31.700 -0.038 0.000 0.877 67 E N 1.163 121.362 120.200 -0.002 0.000 2.153 67 E HA -0.261 4.090 4.350 0.001 0.000 0.194 67 E C 1.058 177.659 176.600 0.001 0.000 0.988 67 E CA 1.567 57.968 56.400 0.003 0.000 0.811 67 E CB -0.190 29.511 29.700 0.003 0.000 0.746 67 E HN 0.601 nan 8.360 nan 0.000 0.466 68 D N -0.921 119.474 120.400 -0.008 0.000 2.348 68 D HA -0.075 4.565 4.640 0.001 0.000 0.216 68 D C 0.185 176.479 176.300 -0.011 0.000 0.970 68 D CA 0.241 54.234 54.000 -0.012 0.000 0.889 68 D CB 0.252 41.038 40.800 -0.023 0.000 0.912 68 D HN -0.088 nan 8.370 nan 0.000 0.524 69 V N 1.485 121.397 119.914 -0.004 0.000 2.383 69 V HA 0.132 4.253 4.120 0.001 0.000 0.275 69 V C -0.098 176.043 176.094 0.080 0.000 1.036 69 V CA -0.899 61.411 62.300 0.017 0.000 0.889 69 V CB 1.135 32.961 31.823 0.005 0.000 0.985 69 V HN 0.170 nan 8.190 nan 0.000 0.459 70 D N 4.963 125.425 120.400 0.103 0.000 2.316 70 D HA 0.195 4.835 4.640 0.001 0.000 0.245 70 D C -0.435 175.985 176.300 0.200 0.000 1.171 70 D CA -0.115 53.953 54.000 0.114 0.000 0.856 70 D CB 1.701 42.550 40.800 0.082 0.000 1.090 70 D HN 0.261 nan 8.370 nan 0.000 0.476 71 V N 6.530 126.507 119.914 0.105 0.000 2.385 71 V HA 0.269 4.390 4.120 0.001 0.000 0.269 71 V C -1.809 174.243 176.094 -0.070 0.000 1.043 71 V CA -1.382 60.905 62.300 -0.022 0.000 0.906 71 V CB 0.989 32.757 31.823 -0.092 0.000 0.995 71 V HN 0.541 nan 8.190 nan 0.000 0.467 72 P HA 0.141 nan 4.420 nan 0.000 0.271 72 P C 0.790 178.032 177.300 -0.095 0.000 1.216 72 P CA -0.215 62.845 63.100 -0.067 0.000 0.776 72 P CB 0.880 32.552 31.700 -0.046 0.000 0.881 73 E N 2.847 123.013 120.200 -0.057 0.000 2.171 73 E HA -0.267 4.084 4.350 0.001 0.000 0.197 73 E C 1.242 177.806 176.600 -0.060 0.000 0.997 73 E CA 1.890 58.258 56.400 -0.053 0.000 0.810 73 E CB -0.493 29.188 29.700 -0.032 0.000 0.738 73 E HN 0.508 nan 8.360 nan 0.000 0.467 74 D N -0.217 120.149 120.400 -0.057 0.000 2.350 74 D HA -0.164 4.477 4.640 0.001 0.000 0.216 74 D C 1.763 178.016 176.300 -0.078 0.000 0.968 74 D CA 0.561 54.530 54.000 -0.052 0.000 0.894 74 D CB -0.254 40.526 40.800 -0.033 0.000 0.909 74 D HN 0.379 nan 8.370 nan 0.000 0.520 75 L N 0.037 121.181 121.223 -0.131 0.000 2.307 75 L HA 0.005 4.346 4.340 0.001 0.000 0.211 75 L C 2.517 179.306 176.870 -0.136 0.000 1.099 75 L CA 0.139 54.873 54.840 -0.176 0.000 0.816 75 L CB 0.044 41.889 42.059 -0.358 0.000 0.952 75 L HN -0.066 nan 8.230 nan 0.000 0.455 76 V N -0.382 119.464 119.914 -0.114 0.000 2.358 76 V HA -0.184 3.937 4.120 0.001 0.000 0.246 76 V C 2.474 178.533 176.094 -0.059 0.000 1.047 76 V CA 1.430 63.682 62.300 -0.080 0.000 1.035 76 V CB -0.326 31.458 31.823 -0.065 0.000 0.658 76 V HN 0.384 nan 8.190 nan 0.000 0.452 77 E N 0.385 120.553 120.200 -0.052 0.000 2.106 77 E HA -0.149 4.202 4.350 0.001 0.000 0.192 77 E C 2.367 178.944 176.600 -0.038 0.000 0.984 77 E CA 1.416 57.793 56.400 -0.039 0.000 0.806 77 E CB -0.356 29.326 29.700 -0.030 0.000 0.750 77 E HN 0.563 nan 8.360 nan 0.000 0.458 78 A N 1.523 124.319 122.820 -0.040 0.000 1.902 78 A HA -0.083 4.238 4.320 0.001 0.000 0.217 78 A C 2.438 180.003 177.584 -0.031 0.000 1.181 78 A CA 1.921 53.942 52.037 -0.026 0.000 0.623 78 A CB -0.556 18.430 19.000 -0.024 0.000 0.818 78 A HN 0.264 nan 8.150 nan 0.000 0.443 79 A N -0.046 122.748 122.820 -0.043 0.000 1.908 79 A HA -0.205 4.115 4.320 0.001 0.000 0.218 79 A C 2.102 179.660 177.584 -0.043 0.000 1.181 79 A CA 1.945 53.960 52.037 -0.036 0.000 0.627 79 A CB -0.457 18.517 19.000 -0.042 0.000 0.818 79 A HN 0.573 nan 8.150 nan 0.000 0.445 80 K N -0.541 119.830 120.400 -0.049 0.000 2.026 80 K HA -0.084 4.237 4.320 0.001 0.000 0.208 80 K C 1.910 178.453 176.600 -0.095 0.000 1.048 80 K CA 1.493 57.747 56.287 -0.055 0.000 0.929 80 K CB -0.428 32.044 32.500 -0.046 0.000 0.713 80 K HN 0.314 nan 8.250 nan 0.000 0.439 81 V N 1.967 121.817 119.914 -0.106 0.000 2.261 81 V HA -0.240 3.881 4.120 0.001 0.000 0.246 81 V C 2.254 178.111 176.094 -0.396 0.000 1.047 81 V CA 1.661 63.842 62.300 -0.198 0.000 1.015 81 V CB -0.454 31.309 31.823 -0.101 0.000 0.642 81 V HN 0.279 nan 8.190 nan 0.000 0.446 82 L N -0.169 120.938 121.223 -0.193 0.000 2.131 82 L HA -0.182 4.158 4.340 0.001 0.000 0.210 82 L C 2.267 179.091 176.870 -0.077 0.000 1.092 82 L CA 1.303 56.083 54.840 -0.099 0.000 0.759 82 L CB -0.730 41.368 42.059 0.066 0.000 0.903 82 L HN 0.346 nan 8.230 nan 0.000 0.435 83 D N 0.405 120.767 120.400 -0.064 0.000 2.218 83 D HA -0.152 4.489 4.640 0.001 0.000 0.204 83 D C 1.891 178.219 176.300 0.046 0.000 0.976 83 D CA 1.099 55.111 54.000 0.021 0.000 0.853 83 D CB -0.001 40.804 40.800 0.009 0.000 0.939 83 D HN 0.280 nan 8.370 nan 0.000 0.481 84 K N -0.552 119.787 120.400 -0.101 0.000 2.487 84 K HA 0.008 4.329 4.320 0.001 0.000 0.192 84 K C 0.945 177.624 176.600 0.132 0.000 1.027 84 K CA 0.195 56.458 56.287 -0.040 0.000 1.054 84 K CB 0.174 32.593 32.500 -0.135 0.000 0.824 84 K HN 0.378 nan 8.250 nan 0.000 0.510 85 Y N -1.686 118.734 120.300 0.200 0.000 2.458 85 Y HA -0.028 4.522 4.550 0.001 0.000 0.256 85 Y C 1.737 177.788 175.900 0.252 0.000 1.159 85 Y CA -0.590 57.620 58.100 0.183 0.000 1.261 85 Y CB 0.304 38.847 38.460 0.139 0.000 1.119 85 Y HN 0.072 nan 8.280 nan 0.000 0.524 86 Y N 0.717 121.206 120.300 0.316 0.000 2.163 86 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 86 Y C 1.711 177.786 175.900 0.291 0.000 1.136 86 Y CA 1.519 59.830 58.100 0.351 0.000 1.147 86 Y CB -0.222 38.370 38.460 0.221 0.000 0.987 86 Y HN 0.036 nan 8.280 nan 0.000 0.509 87 I N -0.951 119.635 120.570 0.026 0.000 2.947 87 I HA 0.022 4.193 4.170 0.001 0.000 0.263 87 I C -0.927 175.248 176.117 0.097 0.000 1.130 87 I CA -0.050 61.246 61.300 -0.006 0.000 1.448 87 I CB -0.818 37.224 38.000 0.071 0.000 1.222 87 I HN 0.010 nan 8.210 nan 0.000 0.453 88 P HA -0.150 nan 4.420 nan 0.000 0.221 88 P C 1.382 178.869 177.300 0.311 0.000 1.145 88 P CA 1.550 64.796 63.100 0.242 0.000 0.795 88 P CB -0.285 31.582 31.700 0.280 0.000 0.775 89 T N -3.926 110.613 114.554 -0.024 0.000 3.055 89 T HA 0.037 4.388 4.350 0.001 0.000 0.265 89 T C 1.583 175.964 174.700 -0.532 0.000 1.111 89 T CA 0.701 62.533 62.100 -0.447 0.000 1.118 89 T CB -0.306 68.205 68.868 -0.595 0.000 0.909 89 T HN 0.174 nan 8.240 nan 0.000 0.501 90 R N -1.139 119.018 120.500 -0.571 0.000 2.453 90 R HA 0.285 4.626 4.340 0.001 0.000 0.233 90 R C -0.622 175.209 176.300 -0.782 0.000 0.895 90 R CA -0.154 55.434 56.100 -0.853 0.000 1.028 90 R CB 0.611 30.099 30.300 -1.354 0.000 1.255 90 R HN 0.385 nan 8.270 nan 0.000 0.571 91 Y N 0.995 121.224 120.300 -0.119 0.000 2.334 91 Y HA 0.270 4.820 4.550 0.001 0.000 0.336 91 Y C -1.702 174.250 175.900 0.087 0.000 0.960 91 Y CA -2.729 55.346 58.100 -0.041 0.000 1.164 91 Y CB 1.655 40.069 38.460 -0.077 0.000 1.155 91 Y HN -0.133 nan 8.280 nan 0.000 0.478 92 P HA -0.197 nan 4.420 nan 0.000 0.217 92 P C 0.838 178.279 177.300 0.234 0.000 1.148 92 P CA 1.629 64.865 63.100 0.227 0.000 0.828 92 P CB 0.240 32.018 31.700 0.130 0.000 0.783 93 D N -0.625 119.877 120.400 0.170 0.000 2.378 93 D HA -0.031 4.609 4.640 0.001 0.000 0.227 93 D C 1.302 177.625 176.300 0.037 0.000 1.012 93 D CA 0.504 54.561 54.000 0.096 0.000 0.905 93 D CB -0.893 39.940 40.800 0.055 0.000 0.895 93 D HN 0.114 nan 8.370 nan 0.000 0.532 94 A N -0.157 122.662 122.820 -0.002 0.000 2.278 94 A HA 0.059 4.379 4.320 0.001 0.000 0.212 94 A C 0.256 177.523 177.584 -0.528 0.000 1.213 94 A CA -0.005 51.897 52.037 -0.225 0.000 0.840 94 A CB -0.317 18.533 19.000 -0.249 0.000 0.866 94 A HN 0.297 nan 8.150 nan 0.000 0.489 95 H N -1.659 117.472 119.070 0.102 0.000 2.949 95 H HA 0.285 4.842 4.556 0.001 0.000 0.356 95 H C -1.907 173.470 175.328 0.082 0.000 1.212 95 H CA -1.277 54.834 56.048 0.104 0.000 1.136 95 H CB 1.200 31.057 29.762 0.159 0.000 1.869 95 H HN 0.025 nan 8.280 nan 0.000 0.556 96 P HA 0.165 nan 4.420 nan 0.000 0.224 96 P C -0.088 177.286 177.300 0.123 0.000 1.157 96 P CA 0.580 63.756 63.100 0.126 0.000 0.799 96 P CB 1.102 32.855 31.700 0.090 0.000 0.809 97 A N -1.421 121.493 122.820 0.156 0.000 2.608 97 A HA 0.635 4.956 4.320 0.001 0.000 0.292 97 A C -0.229 177.409 177.584 0.090 0.000 1.066 97 A CA -0.090 52.011 52.037 0.107 0.000 0.676 97 A CB 1.006 20.057 19.000 0.084 0.000 1.277 97 A HN 0.390 nan 8.150 nan 0.000 0.413 98 G N 0.379 109.207 108.800 0.046 0.000 2.757 98 G HA2 0.155 4.116 3.960 0.001 0.000 0.638 98 G HA3 0.155 4.116 3.960 0.001 0.000 0.638 98 G C -2.638 172.261 174.900 -0.001 0.000 1.344 98 G CA -0.245 44.855 45.100 -0.001 0.000 0.855 98 G HN 1.141 nan 8.290 nan 0.000 0.537 99 P HA 0.489 nan 4.420 nan 0.000 0.274 99 P C 0.987 178.252 177.300 -0.058 0.000 1.237 99 P CA 0.568 63.654 63.100 -0.025 0.000 0.793 99 P CB 1.021 32.702 31.700 -0.032 0.000 0.977 100 A N 1.960 124.767 122.820 -0.021 0.000 2.019 100 A HA -0.071 4.250 4.320 0.001 0.000 0.219 100 A C 2.135 179.695 177.584 -0.041 0.000 1.164 100 A CA 1.882 53.906 52.037 -0.022 0.000 0.644 100 A CB -1.428 17.610 19.000 0.062 0.000 0.805 100 A HN 0.609 nan 8.150 nan 0.000 0.449 101 A N -0.573 122.238 122.820 -0.015 0.000 2.167 101 A HA 0.025 4.346 4.320 0.001 0.000 0.214 101 A C 2.007 179.650 177.584 0.098 0.000 1.151 101 A CA 1.029 53.127 52.037 0.100 0.000 0.735 101 A CB -0.509 18.514 19.000 0.038 0.000 0.802 101 A HN 0.579 nan 8.150 nan 0.000 0.467 102 R N -0.363 120.062 120.500 -0.125 0.000 2.134 102 R HA -0.250 4.091 4.340 0.001 0.000 0.248 102 R C 1.143 177.209 176.300 -0.390 0.000 1.143 102 R CA 2.392 58.302 56.100 -0.317 0.000 0.957 102 R CB -0.384 29.578 30.300 -0.564 0.000 0.867 102 R HN 0.723 nan 8.270 nan 0.000 0.441 103 H N -2.123 116.865 119.070 -0.136 0.000 2.529 103 H HA 0.120 4.677 4.556 0.001 0.000 0.277 103 H C -0.598 174.568 175.328 -0.270 0.000 1.004 103 H CA -0.381 55.547 56.048 -0.199 0.000 1.167 103 H CB 0.227 29.840 29.762 -0.249 0.000 1.445 103 H HN 0.148 nan 8.280 nan 0.000 0.554 104 Y N 1.600 121.951 120.300 0.085 0.000 2.319 104 Y HA 0.161 4.712 4.550 0.001 0.000 0.328 104 Y C 1.196 177.159 175.900 0.105 0.000 1.133 104 Y CA -0.573 57.585 58.100 0.096 0.000 1.265 104 Y CB 0.792 39.298 38.460 0.077 0.000 1.218 104 Y HN 0.068 nan 8.280 nan 0.000 0.508 105 T N -0.582 114.020 114.554 0.080 0.000 2.948 105 T HA 0.359 4.709 4.350 0.001 0.000 0.285 105 T C 1.075 175.411 174.700 -0.606 0.000 1.019 105 T CA -0.980 61.026 62.100 -0.157 0.000 1.013 105 T CB 1.732 70.531 68.868 -0.116 0.000 1.117 105 T HN 0.745 nan 8.240 nan 0.000 0.533 106 R N -0.526 119.364 120.500 -1.017 0.000 2.066 106 R HA -0.018 4.323 4.340 0.001 0.000 0.232 106 R C 2.200 178.240 176.300 -0.433 0.000 1.131 106 R CA 1.110 56.514 56.100 -1.160 0.000 0.955 106 R CB -0.609 29.259 30.300 -0.721 0.000 0.851 106 R HN 0.587 nan 8.270 nan 0.000 0.432 107 L N 1.648 122.718 121.223 -0.256 0.000 2.042 107 L HA -0.140 4.201 4.340 0.001 0.000 0.210 107 L C 1.710 178.543 176.870 -0.062 0.000 1.076 107 L CA 1.899 56.669 54.840 -0.116 0.000 0.749 107 L CB -0.425 41.591 42.059 -0.071 0.000 0.893 107 L HN 0.233 nan 8.230 nan 0.000 0.432 108 E N -0.689 119.480 120.200 -0.051 0.000 2.110 108 E HA -0.209 4.142 4.350 0.001 0.000 0.193 108 E C 2.177 178.790 176.600 0.023 0.000 0.988 108 E CA 1.189 57.616 56.400 0.045 0.000 0.804 108 E CB -0.280 29.484 29.700 0.106 0.000 0.745 108 E HN 0.661 nan 8.360 nan 0.000 0.458 109 A N 1.104 123.900 122.820 -0.041 0.000 1.930 109 A HA -0.215 4.106 4.320 0.001 0.000 0.217 109 A C 1.875 179.465 177.584 0.009 0.000 1.175 109 A CA 1.356 53.385 52.037 -0.013 0.000 0.627 109 A CB -0.329 18.714 19.000 0.072 0.000 0.815 109 A HN 0.157 nan 8.150 nan 0.000 0.443 110 E N -0.528 119.665 120.200 -0.012 0.000 2.077 110 E HA -0.215 4.136 4.350 0.001 0.000 0.193 110 E C 2.054 178.671 176.600 0.028 0.000 0.989 110 E CA 1.222 57.626 56.400 0.007 0.000 0.800 110 E CB -0.144 29.549 29.700 -0.012 0.000 0.746 110 E HN 0.833 nan 8.360 nan 0.000 0.452 111 E N 0.904 121.128 120.200 0.039 0.000 2.072 111 E HA -0.200 4.151 4.350 0.001 0.000 0.191 111 E C 2.069 178.728 176.600 0.099 0.000 0.985 111 E CA 0.938 57.378 56.400 0.066 0.000 0.801 111 E CB -0.063 29.685 29.700 0.080 0.000 0.750 111 E HN 0.205 nan 8.360 nan 0.000 0.452 112 A N 1.593 124.489 122.820 0.127 0.000 1.865 112 A HA -0.194 4.127 4.320 0.001 0.000 0.217 112 A C 2.271 179.918 177.584 0.106 0.000 1.191 112 A CA 1.514 53.654 52.037 0.172 0.000 0.623 112 A CB -0.881 18.180 19.000 0.101 0.000 0.826 112 A HN 0.346 nan 8.150 nan 0.000 0.444 113 L N -0.468 120.794 121.223 0.066 0.000 2.013 113 L HA -0.261 4.080 4.340 0.001 0.000 0.212 113 L C 2.245 179.147 176.870 0.053 0.000 1.073 113 L CA 1.802 56.673 54.840 0.051 0.000 0.753 113 L CB -0.865 41.216 42.059 0.037 0.000 0.890 113 L HN 0.364 nan 8.230 nan 0.000 0.432 114 D N -0.022 120.408 120.400 0.051 0.000 2.117 114 D HA -0.148 4.493 4.640 0.001 0.000 0.197 114 D C 2.406 178.736 176.300 0.051 0.000 0.987 114 D CA 1.127 55.155 54.000 0.046 0.000 0.829 114 D CB -0.145 40.678 40.800 0.040 0.000 0.961 114 D HN 0.296 nan 8.370 nan 0.000 0.460 115 L N 0.612 121.873 121.223 0.063 0.000 2.056 115 L HA -0.121 4.220 4.340 0.001 0.000 0.207 115 L C 2.566 179.471 176.870 0.058 0.000 1.078 115 L CA 1.091 55.966 54.840 0.058 0.000 0.749 115 L CB -0.437 41.668 42.059 0.077 0.000 0.901 115 L HN -0.023 nan 8.230 nan 0.000 0.433 116 A N -0.399 122.464 122.820 0.071 0.000 1.902 116 A HA -0.274 4.047 4.320 0.001 0.000 0.217 116 A C 2.198 179.821 177.584 0.066 0.000 1.181 116 A CA 1.761 53.840 52.037 0.069 0.000 0.623 116 A CB -0.512 18.531 19.000 0.071 0.000 0.818 116 A HN 0.392 nan 8.150 nan 0.000 0.443 117 Q N 0.312 120.148 119.800 0.059 0.000 2.096 117 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 117 Q C 1.886 177.925 176.000 0.065 0.000 0.982 117 Q CA 2.284 58.121 55.803 0.057 0.000 0.850 117 Q CB -0.362 28.405 28.738 0.048 0.000 0.901 117 Q HN 0.672 nan 8.270 nan 0.000 0.422 118 K N -0.420 120.015 120.400 0.059 0.000 2.057 118 K HA -0.109 4.212 4.320 0.001 0.000 0.207 118 K C 1.920 178.574 176.600 0.089 0.000 1.049 118 K CA 1.334 57.657 56.287 0.062 0.000 0.931 118 K CB -0.147 32.373 32.500 0.033 0.000 0.714 118 K HN 0.263 nan 8.250 nan 0.000 0.440 119 I N 0.794 121.410 120.570 0.076 0.000 2.252 119 I HA -0.224 3.947 4.170 0.001 0.000 0.245 119 I C 2.176 178.400 176.117 0.178 0.000 1.102 119 I CA 1.140 62.504 61.300 0.106 0.000 1.385 119 I CB -0.700 37.341 38.000 0.069 0.000 1.064 119 I HN 0.119 nan 8.210 nan 0.000 0.414 120 L N 1.070 122.368 121.223 0.125 0.000 2.046 120 L HA -0.118 4.223 4.340 0.001 0.000 0.208 120 L C 2.744 179.678 176.870 0.107 0.000 1.077 120 L CA 1.915 56.822 54.840 0.112 0.000 0.747 120 L CB -0.977 41.133 42.059 0.084 0.000 0.896 120 L HN 0.176 nan 8.230 nan 0.000 0.432 121 A N -1.078 121.807 122.820 0.109 0.000 1.902 121 A HA -0.280 4.041 4.320 0.001 0.000 0.217 121 A C 2.280 179.931 177.584 0.112 0.000 1.181 121 A CA 1.771 53.862 52.037 0.091 0.000 0.623 121 A CB -1.012 18.040 19.000 0.086 0.000 0.818 121 A HN 0.427 nan 8.150 nan 0.000 0.443 122 F N 0.746 120.700 119.950 0.007 0.000 2.102 122 F HA -0.163 4.365 4.527 0.001 0.000 0.298 122 F C 2.179 177.975 175.800 -0.008 0.000 1.105 122 F CA 2.075 60.074 58.000 -0.002 0.000 1.239 122 F CB -0.370 38.628 39.000 -0.002 0.000 0.991 122 F HN 0.027 nan 8.300 nan 0.000 0.474 123 V N 0.722 120.654 119.914 0.029 0.000 2.295 123 V HA -0.292 3.829 4.120 0.001 0.000 0.246 123 V C 2.264 178.279 176.094 -0.132 0.000 1.049 123 V CA 2.342 64.578 62.300 -0.106 0.000 1.024 123 V CB -0.789 31.066 31.823 0.053 0.000 0.648 123 V HN 0.350 nan 8.190 nan 0.000 0.447 124 E N -0.045 120.126 120.200 -0.049 0.000 2.097 124 E HA -0.311 4.040 4.350 0.001 0.000 0.196 124 E C 2.249 178.798 176.600 -0.086 0.000 1.000 124 E CA 1.724 58.098 56.400 -0.043 0.000 0.804 124 E CB -0.180 29.517 29.700 -0.004 0.000 0.740 124 E HN 0.756 nan 8.360 nan 0.000 0.454 125 E N 0.844 120.975 120.200 -0.115 0.000 2.077 125 E HA -0.202 4.148 4.350 0.001 0.000 0.193 125 E C 1.529 178.011 176.600 -0.197 0.000 0.989 125 E CA 1.012 57.333 56.400 -0.133 0.000 0.800 125 E CB 0.222 29.854 29.700 -0.115 0.000 0.746 125 E HN -0.039 nan 8.360 nan 0.000 0.452 126 K N 0.329 120.526 120.400 -0.338 0.000 2.418 126 K HA 0.030 4.351 4.320 0.001 0.000 0.195 126 K C 0.909 177.372 176.600 -0.228 0.000 1.035 126 K CA -0.102 55.977 56.287 -0.347 0.000 1.003 126 K CB -0.300 31.835 32.500 -0.609 0.000 0.793 126 K HN 0.154 nan 8.250 nan 0.000 0.494 127 L N 0.000 121.114 121.223 -0.181 0.000 2.949 127 L HA 0.000 4.341 4.340 0.001 0.000 0.249 127 L CA 0.000 54.768 54.840 -0.121 0.000 0.813 127 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502