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_B 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 0.886 119.596 118.700 0.016 0.000 2.741 2 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 2 N C -0.369 175.173 175.510 0.054 0.000 1.112 2 N CA 1.599 54.658 53.050 0.016 0.000 0.750 2 N CB -0.905 37.570 38.487 -0.020 0.000 1.119 2 N HN 0.921 nan 8.380 nan 0.000 0.561 3 R N -3.638 116.915 120.500 0.088 0.000 3.963 3 R HA -0.288 4.052 4.340 -0.000 0.000 0.394 3 R C 1.357 177.807 176.300 0.250 0.000 1.131 3 R CA 1.070 57.273 56.100 0.171 0.000 1.059 3 R CB -2.100 28.349 30.300 0.249 0.000 1.614 3 R HN 0.401 nan 8.270 nan 0.000 0.546 4 A N 1.192 124.087 122.820 0.124 0.000 1.927 4 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 4 A C 2.013 179.697 177.584 0.166 0.000 1.185 4 A CA 1.569 53.667 52.037 0.101 0.000 0.639 4 A CB -0.287 18.722 19.000 0.015 0.000 0.820 4 A HN 0.242 nan 8.150 nan 0.000 0.451 5 R N -0.041 120.530 120.500 0.117 0.000 2.115 5 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 5 R C 1.407 177.768 176.300 0.102 0.000 1.111 5 R CA 1.310 57.465 56.100 0.092 0.000 0.976 5 R CB -0.829 29.503 30.300 0.052 0.000 0.870 5 R HN 0.580 nan 8.270 nan 0.000 0.445 6 D N -0.522 119.949 120.400 0.118 0.000 2.117 6 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 6 D C 1.860 178.151 176.300 -0.014 0.000 0.982 6 D CA 0.918 54.932 54.000 0.024 0.000 0.828 6 D CB -0.260 40.526 40.800 -0.023 0.000 0.967 6 D HN 0.234 nan 8.370 nan 0.000 0.464 7 W N 0.904 122.205 121.300 0.002 0.000 2.388 7 W HA -0.051 4.609 4.660 -0.000 0.000 0.294 7 W C 2.240 178.770 176.519 0.019 0.000 1.212 7 W CA 0.038 57.388 57.345 0.008 0.000 1.271 7 W CB -0.422 29.035 29.460 -0.004 0.000 1.126 7 W HN -0.031 nan 8.180 nan 0.000 0.535 8 L N 0.272 121.635 121.223 0.233 0.000 2.056 8 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 8 L C 2.272 179.203 176.870 0.101 0.000 1.078 8 L CA 2.047 56.973 54.840 0.143 0.000 0.749 8 L CB -1.545 40.573 42.059 0.097 0.000 0.901 8 L HN 0.053 nan 8.230 nan 0.000 0.433 9 E N -0.093 120.150 120.200 0.073 0.000 2.106 9 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 9 E C 2.089 178.722 176.600 0.056 0.000 0.984 9 E CA 1.251 57.681 56.400 0.051 0.000 0.806 9 E CB -0.004 29.709 29.700 0.020 0.000 0.750 9 E HN 0.323 nan 8.360 nan 0.000 0.458 10 Q N 0.225 120.034 119.800 0.015 0.000 2.084 10 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 10 Q C 2.004 178.062 176.000 0.097 0.000 0.978 10 Q CA 2.191 57.998 55.803 0.008 0.000 0.844 10 Q CB -0.762 27.890 28.738 -0.142 0.000 0.898 10 Q HN 0.309 nan 8.270 nan 0.000 0.426 11 A N 0.661 123.546 122.820 0.109 0.000 1.917 11 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 11 A C 2.137 179.780 177.584 0.099 0.000 1.182 11 A CA 1.805 53.912 52.037 0.117 0.000 0.633 11 A CB -0.570 18.509 19.000 0.131 0.000 0.819 11 A HN 0.442 nan 8.150 nan 0.000 0.448 12 R N -1.764 118.794 120.500 0.097 0.000 2.075 12 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 12 R C 2.333 178.683 176.300 0.083 0.000 1.126 12 R CA 1.287 57.435 56.100 0.081 0.000 0.963 12 R CB -0.602 29.743 30.300 0.075 0.000 0.858 12 R HN 0.800 nan 8.270 nan 0.000 0.435 13 H N 1.108 120.200 119.070 0.038 0.000 2.353 13 H HA -0.068 4.488 4.556 0.000 0.000 0.300 13 H C 1.364 176.738 175.328 0.077 0.000 1.090 13 H CA 1.454 57.528 56.048 0.042 0.000 1.327 13 H CB 0.229 29.999 29.762 0.014 0.000 1.383 13 H HN 0.130 nan 8.280 nan 0.000 0.508 14 N N 0.979 119.703 118.700 0.041 0.000 2.104 14 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 14 N C 2.157 177.681 175.510 0.024 0.000 1.024 14 N CA 0.817 53.893 53.050 0.044 0.000 0.853 14 N CB -0.532 38.003 38.487 0.080 0.000 1.008 14 N HN 0.310 nan 8.380 nan 0.000 0.424 15 L N 1.374 122.608 121.223 0.019 0.000 2.093 15 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 15 L C 2.061 178.924 176.870 -0.013 0.000 1.085 15 L CA 1.444 56.295 54.840 0.018 0.000 0.755 15 L CB -0.242 41.836 42.059 0.033 0.000 0.904 15 L HN 0.005 nan 8.230 nan 0.000 0.435 16 R N -1.844 118.627 120.500 -0.048 0.000 2.115 16 R HA -0.175 4.165 4.340 -0.000 0.000 0.230 16 R C 2.242 178.490 176.300 -0.087 0.000 1.111 16 R CA 1.200 57.260 56.100 -0.067 0.000 0.976 16 R CB -0.458 29.794 30.300 -0.079 0.000 0.870 16 R HN 0.478 nan 8.270 nan 0.000 0.445 17 H N 0.592 119.534 119.070 -0.213 0.000 2.423 17 H HA 0.066 4.623 4.556 0.000 0.000 0.297 17 H C 1.777 177.083 175.328 -0.036 0.000 1.075 17 H CA 1.445 57.403 56.048 -0.149 0.000 1.342 17 H CB -0.006 29.663 29.762 -0.155 0.000 1.395 17 H HN 0.212 nan 8.280 nan 0.000 0.530 18 A N 0.497 123.260 122.820 -0.095 0.000 1.877 18 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 18 A C 2.285 179.817 177.584 -0.087 0.000 1.186 18 A CA 1.807 53.799 52.037 -0.074 0.000 0.620 18 A CB -0.594 18.409 19.000 0.005 0.000 0.822 18 A HN 0.649 nan 8.150 nan 0.000 0.443 19 Q N -0.754 119.009 119.800 -0.062 0.000 2.084 19 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 19 Q C 2.199 178.160 176.000 -0.065 0.000 0.978 19 Q CA 1.270 57.049 55.803 -0.040 0.000 0.844 19 Q CB -0.509 28.215 28.738 -0.024 0.000 0.898 19 Q HN 0.676 nan 8.270 nan 0.000 0.426 20 G N 0.292 109.024 108.800 -0.113 0.000 2.422 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 20 G C 1.487 176.295 174.900 -0.153 0.000 1.146 20 G CA 0.942 45.971 45.100 -0.118 0.000 0.769 20 G HN 0.244 nan 8.290 nan 0.000 0.547 21 S N 0.253 115.804 115.700 -0.249 0.000 2.382 21 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 21 S C 2.149 176.700 174.600 -0.081 0.000 1.027 21 S CA 1.095 59.168 58.200 -0.212 0.000 0.991 21 S CB -0.257 62.797 63.200 -0.243 0.000 0.823 21 S HN 0.279 nan 8.310 nan 0.000 0.469 22 L N 2.194 123.412 121.223 -0.009 0.000 2.046 22 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 22 L C 2.226 179.151 176.870 0.091 0.000 1.077 22 L CA 1.976 56.890 54.840 0.123 0.000 0.747 22 L CB -1.254 40.867 42.059 0.103 0.000 0.896 22 L HN 0.298 nan 8.230 nan 0.000 0.432 23 G N -0.489 108.319 108.800 0.013 0.000 2.422 23 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 23 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 23 G C 1.542 176.423 174.900 -0.032 0.000 1.146 23 G CA 0.955 46.055 45.100 -0.000 0.000 0.769 23 G HN 0.440 nan 8.290 nan 0.000 0.547 24 L N 0.262 121.439 121.223 -0.077 0.000 2.465 24 L HA 0.178 4.518 4.340 -0.000 0.000 0.224 24 L C 2.161 178.932 176.870 -0.166 0.000 1.145 24 L CA 0.547 55.321 54.840 -0.111 0.000 0.834 24 L CB -0.170 41.808 42.059 -0.134 0.000 0.944 24 L HN 0.416 nan 8.230 nan 0.000 0.451 25 G N -0.129 108.534 108.800 -0.229 0.000 2.143 25 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 25 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 25 G C -0.137 174.234 174.900 -0.881 0.000 0.981 25 G CA 0.030 44.803 45.100 -0.546 0.000 0.665 25 G HN 0.325 nan 8.290 nan 0.000 0.528 26 D N 0.216 120.326 120.400 -0.483 0.000 2.564 26 D HA 0.420 5.060 4.640 -0.000 0.000 0.226 26 D C 1.292 177.499 176.300 -0.155 0.000 1.149 26 D CA -0.457 53.382 54.000 -0.269 0.000 0.994 26 D CB -0.288 40.457 40.800 -0.091 0.000 1.029 26 D HN 0.512 nan 8.370 nan 0.000 0.517 27 Y N 0.850 121.182 120.300 0.054 0.000 2.200 27 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 27 Y C 2.493 178.381 175.900 -0.019 0.000 1.137 27 Y CA 0.646 58.766 58.100 0.033 0.000 1.163 27 Y CB -0.052 38.445 38.460 0.061 0.000 0.988 27 Y HN 0.318 nan 8.280 nan 0.000 0.518 28 A N -0.070 122.799 122.820 0.083 0.000 1.877 28 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 28 A C 1.814 179.226 177.584 -0.287 0.000 1.186 28 A CA 1.609 53.447 52.037 -0.331 0.000 0.620 28 A CB -1.282 17.521 19.000 -0.329 0.000 0.822 28 A HN 0.676 nan 8.150 nan 0.000 0.443 29 W N -0.361 120.857 121.300 -0.136 0.000 2.402 29 W HA -0.010 4.650 4.660 -0.000 0.000 0.286 29 W C 2.736 179.260 176.519 0.008 0.000 1.221 29 W CA 1.357 58.680 57.345 -0.036 0.000 1.257 29 W CB -0.063 29.375 29.460 -0.037 0.000 1.120 29 W HN 0.407 nan 8.180 nan 0.000 0.551 30 A N -0.863 122.052 122.820 0.159 0.000 1.902 30 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 30 A C 1.879 179.471 177.584 0.012 0.000 1.181 30 A CA 1.794 53.873 52.037 0.070 0.000 0.623 30 A CB -1.335 17.710 19.000 0.075 0.000 0.818 30 A HN 0.336 nan 8.150 nan 0.000 0.443 31 C N -1.999 117.227 119.300 -0.124 0.000 2.432 31 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 31 C C 2.412 177.348 174.990 -0.091 0.000 1.249 31 C CA 0.962 59.773 59.018 -0.345 0.000 1.725 31 C CB -1.616 25.535 27.740 -0.981 0.000 2.028 31 C HN 0.695 nan 8.230 nan 0.000 0.477 32 F N 2.504 122.333 119.950 -0.201 0.000 2.095 32 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 32 F C 2.335 178.184 175.800 0.081 0.000 1.104 32 F CA 1.703 59.655 58.000 -0.079 0.000 1.232 32 F CB -0.642 38.195 39.000 -0.271 0.000 0.987 32 F HN 0.158 nan 8.300 nan 0.000 0.475 33 A N 0.241 123.115 122.820 0.090 0.000 1.972 33 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 33 A C 2.388 179.959 177.584 -0.022 0.000 1.169 33 A CA 1.629 53.687 52.037 0.035 0.000 0.635 33 A CB -1.503 17.652 19.000 0.259 0.000 0.810 33 A HN 0.540 nan 8.150 nan 0.000 0.446 34 A N -1.000 121.829 122.820 0.016 0.000 1.898 34 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 34 A C 2.191 179.808 177.584 0.054 0.000 1.181 34 A CA 1.701 53.767 52.037 0.048 0.000 0.620 34 A CB -0.489 18.560 19.000 0.082 0.000 0.819 34 A HN 0.519 nan 8.150 nan 0.000 0.442 35 Q N -0.501 119.332 119.800 0.055 0.000 2.124 35 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 35 Q C 1.980 177.973 176.000 -0.012 0.000 0.977 35 Q CA 1.752 57.594 55.803 0.066 0.000 0.850 35 Q CB -0.309 28.507 28.738 0.129 0.000 0.901 35 Q HN 0.671 nan 8.270 nan 0.000 0.429 36 Q N -0.330 119.376 119.800 -0.157 0.000 2.167 36 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 36 Q C 1.950 177.965 176.000 0.026 0.000 0.970 36 Q CA 1.262 57.002 55.803 -0.104 0.000 0.855 36 Q CB -0.278 28.311 28.738 -0.249 0.000 0.911 36 Q HN 0.451 nan 8.270 nan 0.000 0.438 37 A N 1.158 123.997 122.820 0.032 0.000 1.877 37 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 37 A C 2.345 179.985 177.584 0.093 0.000 1.186 37 A CA 1.892 53.972 52.037 0.073 0.000 0.620 37 A CB -0.692 18.346 19.000 0.064 0.000 0.822 37 A HN 0.364 nan 8.150 nan 0.000 0.443 38 A N -0.547 122.322 122.820 0.082 0.000 1.902 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 38 A C 2.059 179.701 177.584 0.098 0.000 1.181 38 A CA 1.807 53.898 52.037 0.090 0.000 0.623 38 A CB -0.560 18.486 19.000 0.077 0.000 0.818 38 A HN 0.665 nan 8.150 nan 0.000 0.443 39 E N -0.195 120.062 120.200 0.094 0.000 2.051 39 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 39 E C 2.173 178.864 176.600 0.152 0.000 0.991 39 E CA 1.053 57.512 56.400 0.099 0.000 0.799 39 E CB -0.229 29.537 29.700 0.110 0.000 0.748 39 E HN 0.538 nan 8.360 nan 0.000 0.449 40 A N 1.109 124.062 122.820 0.222 0.000 1.930 40 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 40 A C 2.354 180.125 177.584 0.313 0.000 1.175 40 A CA 1.666 53.941 52.037 0.396 0.000 0.627 40 A CB -0.633 18.561 19.000 0.323 0.000 0.815 40 A HN 0.399 nan 8.150 nan 0.000 0.443 41 A N -0.116 122.822 122.820 0.197 0.000 1.877 41 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 41 A C 2.151 179.803 177.584 0.113 0.000 1.186 41 A CA 1.532 53.660 52.037 0.152 0.000 0.620 41 A CB -0.636 18.441 19.000 0.129 0.000 0.822 41 A HN 0.464 nan 8.150 nan 0.000 0.443 42 L N -0.982 120.307 121.223 0.111 0.000 2.141 42 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 42 L C 2.543 179.453 176.870 0.066 0.000 1.094 42 L CA 1.447 56.350 54.840 0.106 0.000 0.763 42 L CB -0.373 41.767 42.059 0.134 0.000 0.908 42 L HN 0.349 nan 8.230 nan 0.000 0.437 43 K N 0.054 120.425 120.400 -0.047 0.000 2.097 43 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 43 K C 2.163 178.524 176.600 -0.398 0.000 1.049 43 K CA 1.191 57.281 56.287 -0.329 0.000 0.933 43 K CB -0.422 31.695 32.500 -0.639 0.000 0.717 43 K HN 0.380 nan 8.250 nan 0.000 0.442 44 G N 1.537 110.217 108.800 -0.199 0.000 2.440 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 44 G C 1.402 176.239 174.900 -0.105 0.000 1.154 44 G CA 0.641 45.681 45.100 -0.100 0.000 0.767 44 G HN 0.175 nan 8.290 nan 0.000 0.552 45 L N -0.053 121.122 121.223 -0.080 0.000 2.083 45 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 45 L C 2.563 179.326 176.870 -0.179 0.000 1.083 45 L CA 1.776 56.539 54.840 -0.129 0.000 0.752 45 L CB -0.700 41.275 42.059 -0.141 0.000 0.899 45 L HN 0.291 nan 8.230 nan 0.000 0.433 46 H N -0.670 118.296 119.070 -0.174 0.000 2.353 46 H HA -0.107 4.448 4.556 -0.000 0.000 0.300 46 H C 2.309 177.510 175.328 -0.211 0.000 1.090 46 H CA 2.088 58.021 56.048 -0.192 0.000 1.327 46 H CB -0.072 29.540 29.762 -0.250 0.000 1.383 46 H HN 0.349 nan 8.280 nan 0.000 0.508 47 L N 0.219 121.345 121.223 -0.162 0.000 2.012 47 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 47 L C 2.985 179.791 176.870 -0.107 0.000 1.073 47 L CA 1.024 55.757 54.840 -0.179 0.000 0.748 47 L CB -0.594 41.311 42.059 -0.256 0.000 0.891 47 L HN 0.206 nan 8.230 nan 0.000 0.431 48 A N -0.318 122.443 122.820 -0.097 0.000 1.986 48 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 48 A C 2.069 179.607 177.584 -0.076 0.000 1.171 48 A CA 1.547 53.539 52.037 -0.075 0.000 0.640 48 A CB -0.384 18.569 19.000 -0.078 0.000 0.811 48 A HN 0.282 nan 8.150 nan 0.000 0.451 49 R N -1.140 119.304 120.500 -0.093 0.000 2.334 49 R HA 0.185 4.525 4.340 -0.000 0.000 0.220 49 R C 1.196 177.461 176.300 -0.058 0.000 0.917 49 R CA 0.359 56.410 56.100 -0.082 0.000 1.073 49 R CB -1.138 29.094 30.300 -0.113 0.000 1.056 49 R HN 0.864 nan 8.270 nan 0.000 0.506 50 G N 1.495 110.260 108.800 -0.058 0.000 2.198 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G C -0.199 174.676 174.900 -0.042 0.000 1.025 50 G CA 0.203 45.274 45.100 -0.047 0.000 0.769 50 G HN 0.394 nan 8.290 nan 0.000 0.507 51 Q N -1.082 118.690 119.800 -0.046 0.000 2.377 51 Q HA 0.674 5.014 4.340 -0.000 0.000 0.271 51 Q C -0.251 175.665 176.000 -0.139 0.000 1.077 51 Q CA -1.022 54.759 55.803 -0.037 0.000 0.820 51 Q CB 3.015 31.795 28.738 0.069 0.000 1.347 51 Q HN 0.153 nan 8.270 nan 0.000 0.444 52 V N 0.908 120.694 119.914 -0.213 0.000 2.612 52 V HA 0.817 4.937 4.120 -0.000 0.000 0.301 52 V C -0.363 175.321 176.094 -0.683 0.000 1.046 52 V CA -0.509 61.513 62.300 -0.464 0.000 0.946 52 V CB 1.484 33.007 31.823 -0.500 0.000 1.003 52 V HN 0.894 nan 8.190 nan 0.000 0.459 53 A N 2.938 125.180 122.820 -0.963 0.000 2.430 53 A HA 0.952 5.272 4.320 -0.000 0.000 0.300 53 A C -1.731 175.130 177.584 -1.205 0.000 1.124 53 A CA -0.629 50.820 52.037 -0.980 0.000 0.766 53 A CB 1.327 19.705 19.000 -1.037 0.000 1.328 53 A HN 0.812 nan 8.150 nan 0.000 0.424 54 W N -0.502 120.632 121.300 -0.275 0.000 2.992 54 W HA 0.662 5.321 4.660 -0.000 0.000 0.342 54 W C 0.534 176.883 176.519 -0.283 0.000 1.176 54 W CA 0.378 57.582 57.345 -0.235 0.000 1.118 54 W CB 1.346 30.702 29.460 -0.173 0.000 1.457 54 W HN 1.728 nan 8.180 nan 0.000 0.573 55 G N 0.253 109.000 108.800 -0.088 0.000 2.685 55 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.387 55 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.387 55 G C -0.453 174.018 174.900 -0.715 0.000 1.324 55 G CA -0.397 44.487 45.100 -0.360 0.000 0.878 55 G HN 0.821 nan 8.290 nan 0.000 0.527 56 H N -0.622 118.330 119.070 -0.197 0.000 2.923 56 H HA 0.364 4.920 4.556 0.000 0.000 0.268 56 H C 1.281 176.502 175.328 -0.178 0.000 1.148 56 H CA 0.587 56.437 56.048 -0.331 0.000 1.146 56 H CB 0.804 30.012 29.762 -0.924 0.000 1.607 56 H HN 0.518 nan 8.280 nan 0.000 0.566 57 S N 2.096 117.765 115.700 -0.053 0.000 2.416 57 S HA 0.111 4.581 4.470 -0.000 0.000 0.287 57 S C 1.450 176.041 174.600 -0.014 0.000 1.139 57 S CA -0.614 57.578 58.200 -0.014 0.000 1.058 57 S CB -0.073 63.122 63.200 -0.010 0.000 0.967 57 S HN 0.109 nan 8.310 nan 0.000 0.495 58 I N 5.264 125.836 120.570 0.004 0.000 2.394 58 I HA -0.083 4.087 4.170 -0.000 0.000 0.251 58 I C 2.058 178.175 176.117 0.001 0.000 1.136 58 I CA 0.770 62.075 61.300 0.010 0.000 1.425 58 I CB -1.319 36.691 38.000 0.015 0.000 1.079 58 I HN 0.569 nan 8.210 nan 0.000 0.425 59 L N 1.152 122.371 121.223 -0.006 0.000 2.027 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 59 L C 2.137 179.006 176.870 -0.002 0.000 1.074 59 L CA 1.966 56.799 54.840 -0.011 0.000 0.745 59 L CB -0.848 41.203 42.059 -0.013 0.000 0.898 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 D N -0.698 119.701 120.400 -0.002 0.000 2.144 60 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 60 D C 2.318 178.627 176.300 0.015 0.000 0.984 60 D CA 1.405 55.405 54.000 0.000 0.000 0.834 60 D CB 0.003 40.795 40.800 -0.013 0.000 0.955 60 D HN 0.356 nan 8.370 nan 0.000 0.465 61 L N 0.261 121.494 121.223 0.016 0.000 2.083 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 61 L C 2.338 179.328 176.870 0.200 0.000 1.083 61 L CA 0.426 55.318 54.840 0.086 0.000 0.752 61 L CB -0.179 41.911 42.059 0.053 0.000 0.899 61 L HN 0.073 nan 8.230 nan 0.000 0.433 62 L N -0.304 120.969 121.223 0.084 0.000 2.072 62 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 62 L C 2.748 179.646 176.870 0.047 0.000 1.079 62 L CA 1.944 56.812 54.840 0.046 0.000 0.752 62 L CB -1.452 40.584 42.059 -0.038 0.000 0.906 62 L HN 0.150 nan 8.230 nan 0.000 0.436 63 A N -0.833 122.009 122.820 0.036 0.000 1.972 63 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 63 A C 1.643 179.259 177.584 0.054 0.000 1.169 63 A CA 1.607 53.662 52.037 0.029 0.000 0.635 63 A CB -0.457 18.552 19.000 0.015 0.000 0.810 63 A HN 0.405 nan 8.150 nan 0.000 0.446 64 D N -0.392 120.066 120.400 0.096 0.000 2.340 64 D HA 0.184 4.824 4.640 -0.000 0.000 0.220 64 D C 0.490 176.917 176.300 0.211 0.000 1.039 64 D CA 0.047 54.128 54.000 0.134 0.000 0.866 64 D CB -0.106 40.755 40.800 0.103 0.000 0.913 64 D HN 0.394 nan 8.370 nan 0.000 0.523 65 L N 0.945 122.237 121.223 0.114 0.000 2.472 65 L HA 0.197 4.537 4.340 -0.000 0.000 0.260 65 L C -1.808 175.056 176.870 -0.011 0.000 1.209 65 L CA -1.589 53.222 54.840 -0.049 0.000 0.817 65 L CB -0.063 41.945 42.059 -0.085 0.000 1.106 65 L HN -0.265 nan 8.230 nan 0.000 0.479 66 P HA -0.022 nan 4.420 nan 0.000 0.268 66 P C 0.188 177.484 177.300 -0.007 0.000 1.204 66 P CA -0.112 62.976 63.100 -0.020 0.000 0.768 66 P CB 0.679 32.357 31.700 -0.037 0.000 0.842 67 E N 3.491 123.692 120.200 0.001 0.000 2.197 67 E HA -0.317 4.033 4.350 -0.000 0.000 0.205 67 E C 0.997 177.600 176.600 0.004 0.000 1.029 67 E CA 2.508 58.910 56.400 0.005 0.000 0.828 67 E CB -0.809 28.893 29.700 0.003 0.000 0.737 67 E HN 0.629 nan 8.360 nan 0.000 0.464 68 D N -0.805 119.593 120.400 -0.003 0.000 2.363 68 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 68 D C -0.164 176.138 176.300 0.003 0.000 1.020 68 D CA 0.137 54.135 54.000 -0.003 0.000 0.892 68 D CB 0.214 41.007 40.800 -0.011 0.000 0.900 68 D HN 0.070 nan 8.370 nan 0.000 0.531 69 V N 1.319 121.239 119.914 0.011 0.000 2.432 69 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 69 V C -0.097 176.049 176.094 0.087 0.000 1.046 69 V CA -0.746 61.578 62.300 0.040 0.000 0.945 69 V CB 0.966 32.816 31.823 0.045 0.000 0.992 69 V HN 0.159 nan 8.190 nan 0.000 0.471 70 D N 4.753 125.217 120.400 0.107 0.000 2.317 70 D HA 0.300 4.940 4.640 -0.000 0.000 0.252 70 D C -0.494 175.899 176.300 0.156 0.000 1.174 70 D CA -0.037 54.025 54.000 0.103 0.000 0.866 70 D CB 1.286 42.133 40.800 0.079 0.000 1.127 70 D HN 0.273 nan 8.370 nan 0.000 0.467 71 V N 6.398 126.341 119.914 0.049 0.000 2.311 71 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 71 V C -1.825 174.207 176.094 -0.103 0.000 1.022 71 V CA -1.549 60.698 62.300 -0.089 0.000 0.830 71 V CB 0.892 32.635 31.823 -0.133 0.000 1.012 71 V HN 0.625 nan 8.190 nan 0.000 0.452 72 P HA 0.115 nan 4.420 nan 0.000 0.267 72 P C 0.936 178.178 177.300 -0.097 0.000 1.200 72 P CA -0.165 62.889 63.100 -0.077 0.000 0.772 72 P CB 0.815 32.477 31.700 -0.063 0.000 0.855 73 E N 1.178 121.342 120.200 -0.061 0.000 2.209 73 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 73 E C 1.264 177.827 176.600 -0.062 0.000 0.993 73 E CA 1.100 57.467 56.400 -0.056 0.000 0.819 73 E CB -0.308 29.371 29.700 -0.035 0.000 0.745 73 E HN 0.457 nan 8.360 nan 0.000 0.477 74 D N 0.307 120.670 120.400 -0.062 0.000 2.116 74 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 74 D C 2.037 178.290 176.300 -0.079 0.000 0.998 74 D CA 0.864 54.830 54.000 -0.058 0.000 0.836 74 D CB -0.148 40.623 40.800 -0.049 0.000 0.951 74 D HN 0.182 nan 8.370 nan 0.000 0.449 75 L N -0.349 120.793 121.223 -0.134 0.000 2.093 75 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 75 L C 2.528 179.317 176.870 -0.135 0.000 1.085 75 L CA 0.448 55.180 54.840 -0.180 0.000 0.755 75 L CB -0.405 41.432 42.059 -0.371 0.000 0.904 75 L HN -0.010 nan 8.230 nan 0.000 0.435 76 V N 0.129 119.972 119.914 -0.119 0.000 2.343 76 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 76 V C 2.343 178.402 176.094 -0.059 0.000 1.051 76 V CA 1.788 64.038 62.300 -0.082 0.000 1.036 76 V CB -0.499 31.284 31.823 -0.067 0.000 0.654 76 V HN 0.443 nan 8.190 nan 0.000 0.451 77 E N 0.375 120.543 120.200 -0.053 0.000 2.077 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 77 E C 2.337 178.916 176.600 -0.035 0.000 0.989 77 E CA 1.346 57.724 56.400 -0.038 0.000 0.800 77 E CB -0.417 29.266 29.700 -0.029 0.000 0.746 77 E HN 0.589 nan 8.360 nan 0.000 0.452 78 A N 1.381 124.178 122.820 -0.037 0.000 1.902 78 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 78 A C 2.391 179.958 177.584 -0.027 0.000 1.181 78 A CA 1.736 53.759 52.037 -0.023 0.000 0.623 78 A CB -0.759 18.228 19.000 -0.021 0.000 0.818 78 A HN 0.303 nan 8.150 nan 0.000 0.443 79 A N -0.120 122.677 122.820 -0.039 0.000 1.908 79 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 79 A C 2.101 179.660 177.584 -0.041 0.000 1.181 79 A CA 1.952 53.969 52.037 -0.033 0.000 0.627 79 A CB -0.473 18.504 19.000 -0.038 0.000 0.818 79 A HN 0.563 nan 8.150 nan 0.000 0.445 80 K N -0.548 119.824 120.400 -0.046 0.000 2.063 80 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 80 K C 1.877 178.422 176.600 -0.091 0.000 1.048 80 K CA 1.509 57.764 56.287 -0.053 0.000 0.928 80 K CB -0.375 32.100 32.500 -0.042 0.000 0.713 80 K HN 0.325 nan 8.250 nan 0.000 0.442 81 V N 1.712 121.567 119.914 -0.099 0.000 2.270 81 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 81 V C 2.189 178.059 176.094 -0.374 0.000 1.043 81 V CA 1.577 63.767 62.300 -0.182 0.000 1.014 81 V CB -0.410 31.367 31.823 -0.077 0.000 0.645 81 V HN 0.278 nan 8.190 nan 0.000 0.447 82 L N -0.144 120.971 121.223 -0.181 0.000 2.131 82 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 82 L C 2.245 179.049 176.870 -0.110 0.000 1.092 82 L CA 1.287 56.058 54.840 -0.114 0.000 0.759 82 L CB -0.719 41.374 42.059 0.057 0.000 0.903 82 L HN 0.343 nan 8.230 nan 0.000 0.435 83 D N 0.418 120.767 120.400 -0.084 0.000 2.263 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 83 D C 1.829 178.133 176.300 0.006 0.000 0.971 83 D CA 1.074 55.073 54.000 -0.002 0.000 0.867 83 D CB -0.002 40.797 40.800 -0.003 0.000 0.929 83 D HN 0.274 nan 8.370 nan 0.000 0.492 84 K N -0.511 119.797 120.400 -0.153 0.000 2.525 84 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 84 K C 0.739 177.387 176.600 0.080 0.000 1.029 84 K CA 0.197 56.436 56.287 -0.081 0.000 1.029 84 K CB 0.169 32.575 32.500 -0.155 0.000 0.814 84 K HN 0.370 nan 8.250 nan 0.000 0.503 85 Y N -1.931 118.474 120.300 0.174 0.000 2.467 85 Y HA 0.007 4.557 4.550 0.000 0.000 0.250 85 Y C 1.602 177.629 175.900 0.211 0.000 1.155 85 Y CA -0.709 57.475 58.100 0.139 0.000 1.249 85 Y CB 0.332 38.853 38.460 0.101 0.000 1.146 85 Y HN 0.073 nan 8.280 nan 0.000 0.524 86 Y N 0.899 121.362 120.300 0.272 0.000 2.153 86 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 86 Y C 1.830 177.896 175.900 0.276 0.000 1.127 86 Y CA 1.523 59.806 58.100 0.304 0.000 1.131 86 Y CB -0.106 38.461 38.460 0.178 0.000 0.995 86 Y HN -0.024 nan 8.280 nan 0.000 0.505 87 I N -0.209 120.388 120.570 0.045 0.000 2.729 87 I HA 0.038 4.208 4.170 -0.000 0.000 0.256 87 I C -0.740 175.429 176.117 0.086 0.000 1.115 87 I CA 0.381 61.683 61.300 0.004 0.000 1.446 87 I CB -2.147 35.914 38.000 0.101 0.000 1.176 87 I HN 0.089 nan 8.210 nan 0.000 0.446 88 P HA -0.110 nan 4.420 nan 0.000 0.219 88 P C 1.546 179.024 177.300 0.297 0.000 1.146 88 P CA 1.559 64.803 63.100 0.241 0.000 0.808 88 P CB -0.247 31.607 31.700 0.257 0.000 0.779 89 T N -3.815 110.686 114.554 -0.087 0.000 3.072 89 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 89 T C 1.600 175.953 174.700 -0.579 0.000 1.127 89 T CA 0.803 62.569 62.100 -0.556 0.000 1.107 89 T CB -0.343 68.135 68.868 -0.651 0.000 0.910 89 T HN 0.173 nan 8.240 nan 0.000 0.513 90 R N -1.253 118.894 120.500 -0.588 0.000 2.453 90 R HA 0.294 4.634 4.340 -0.000 0.000 0.233 90 R C -0.676 175.142 176.300 -0.803 0.000 0.895 90 R CA -0.136 55.425 56.100 -0.897 0.000 1.028 90 R CB 0.744 30.207 30.300 -1.396 0.000 1.255 90 R HN 0.390 nan 8.270 nan 0.000 0.571 91 Y N 0.436 120.666 120.300 -0.117 0.000 2.328 91 Y HA 0.283 4.833 4.550 0.000 0.000 0.336 91 Y C -1.816 174.136 175.900 0.087 0.000 0.960 91 Y CA -2.648 55.428 58.100 -0.040 0.000 1.134 91 Y CB 1.989 40.405 38.460 -0.074 0.000 1.166 91 Y HN -0.148 nan 8.280 nan 0.000 0.464 92 P HA -0.171 nan 4.420 nan 0.000 0.218 92 P C 0.834 178.257 177.300 0.204 0.000 1.149 92 P CA 1.568 64.805 63.100 0.228 0.000 0.817 92 P CB 0.260 32.049 31.700 0.149 0.000 0.785 93 D N -0.551 119.937 120.400 0.148 0.000 2.378 93 D HA -0.039 4.601 4.640 -0.000 0.000 0.227 93 D C 1.327 177.638 176.300 0.018 0.000 1.012 93 D CA 0.517 54.559 54.000 0.071 0.000 0.905 93 D CB -0.811 40.011 40.800 0.037 0.000 0.895 93 D HN 0.112 nan 8.370 nan 0.000 0.532 94 A N -0.287 122.541 122.820 0.014 0.000 2.251 94 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 94 A C 0.428 177.695 177.584 -0.528 0.000 1.187 94 A CA 0.048 51.967 52.037 -0.197 0.000 0.823 94 A CB -0.245 18.640 19.000 -0.191 0.000 0.846 94 A HN 0.293 nan 8.150 nan 0.000 0.486 95 H N -2.009 117.032 119.070 -0.049 0.000 2.894 95 H HA 0.276 4.833 4.556 0.000 0.000 0.368 95 H C -1.942 173.321 175.328 -0.110 0.000 1.181 95 H CA -1.585 54.353 56.048 -0.183 0.000 1.146 95 H CB 1.119 30.615 29.762 -0.444 0.000 1.839 95 H HN -0.045 nan 8.280 nan 0.000 0.557 96 P HA 0.075 nan 4.420 nan 0.000 0.219 96 P C -0.273 177.063 177.300 0.061 0.000 1.150 96 P CA 0.886 63.997 63.100 0.018 0.000 0.814 96 P CB 0.704 32.410 31.700 0.009 0.000 0.787 97 A N -2.078 120.808 122.820 0.110 0.000 2.610 97 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 97 A C -0.106 177.612 177.584 0.224 0.000 1.086 97 A CA -0.222 51.897 52.037 0.136 0.000 0.677 97 A CB 0.788 19.852 19.000 0.106 0.000 1.278 97 A HN 0.326 nan 8.150 nan 0.000 0.414 98 G N 0.066 108.955 108.800 0.150 0.000 2.796 98 G HA2 0.060 4.020 3.960 -0.000 0.000 0.226 98 G HA3 0.060 4.020 3.960 -0.000 0.000 0.226 98 G C -2.505 172.481 174.900 0.145 0.000 1.381 98 G CA -0.168 45.003 45.100 0.119 0.000 0.867 98 G HN 1.087 nan 8.290 nan 0.000 0.552 99 P HA 0.506 nan 4.420 nan 0.000 0.276 99 P C 0.952 178.310 177.300 0.097 0.000 1.252 99 P CA 0.583 63.723 63.100 0.068 0.000 0.802 99 P CB 1.096 32.806 31.700 0.016 0.000 1.035 100 A N 1.651 124.529 122.820 0.097 0.000 1.902 100 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 100 A C 2.294 179.930 177.584 0.087 0.000 1.181 100 A CA 2.116 54.216 52.037 0.105 0.000 0.623 100 A CB -1.716 17.346 19.000 0.103 0.000 0.818 100 A HN 0.595 nan 8.150 nan 0.000 0.443 101 A N 0.972 123.803 122.820 0.018 0.000 1.958 101 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 101 A C 2.174 179.778 177.584 0.033 0.000 1.178 101 A CA 2.026 54.084 52.037 0.036 0.000 0.642 101 A CB -0.609 18.399 19.000 0.013 0.000 0.816 101 A HN 0.753 nan 8.150 nan 0.000 0.453 102 R N -1.157 119.258 120.500 -0.142 0.000 2.280 102 R HA -0.055 4.285 4.340 -0.000 0.000 0.207 102 R C 0.799 176.857 176.300 -0.404 0.000 1.043 102 R CA 1.525 57.468 56.100 -0.262 0.000 1.006 102 R CB -0.699 29.404 30.300 -0.329 0.000 0.885 102 R HN 0.633 nan 8.270 nan 0.000 0.467 103 H N -0.815 118.160 119.070 -0.157 0.000 2.536 103 H HA 0.181 4.737 4.556 0.000 0.000 0.276 103 H C -0.859 174.064 175.328 -0.675 0.000 1.019 103 H CA 0.109 55.919 56.048 -0.396 0.000 1.159 103 H CB 0.011 29.383 29.762 -0.649 0.000 1.373 103 H HN 0.157 nan 8.280 nan 0.000 0.584 104 Y N 0.267 120.593 120.300 0.044 0.000 2.409 104 Y HA 0.332 4.882 4.550 -0.000 0.000 0.343 104 Y C 0.542 176.509 175.900 0.112 0.000 0.973 104 Y CA -1.303 56.841 58.100 0.074 0.000 1.064 104 Y CB 1.637 40.127 38.460 0.050 0.000 1.207 104 Y HN -0.017 nan 8.280 nan 0.000 0.452 105 T N -1.427 113.180 114.554 0.088 0.000 2.948 105 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 105 T C 1.051 175.466 174.700 -0.475 0.000 1.019 105 T CA -0.925 61.115 62.100 -0.100 0.000 1.013 105 T CB 1.863 70.669 68.868 -0.104 0.000 1.117 105 T HN 0.768 nan 8.240 nan 0.000 0.533 106 R N -0.496 119.419 120.500 -0.975 0.000 2.091 106 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 106 R C 2.165 178.200 176.300 -0.441 0.000 1.136 106 R CA 1.338 56.724 56.100 -1.190 0.000 0.959 106 R CB -0.602 29.170 30.300 -0.880 0.000 0.856 106 R HN 0.623 nan 8.270 nan 0.000 0.437 107 L N 1.514 122.583 121.223 -0.257 0.000 2.046 107 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 107 L C 1.804 178.635 176.870 -0.066 0.000 1.077 107 L CA 1.853 56.620 54.840 -0.121 0.000 0.747 107 L CB -0.376 41.640 42.059 -0.071 0.000 0.896 107 L HN 0.222 nan 8.230 nan 0.000 0.432 108 E N -0.661 119.510 120.200 -0.050 0.000 2.085 108 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 108 E C 2.133 178.739 176.600 0.010 0.000 0.994 108 E CA 1.211 57.635 56.400 0.040 0.000 0.801 108 E CB -0.257 29.504 29.700 0.103 0.000 0.743 108 E HN 0.669 nan 8.360 nan 0.000 0.453 109 A N 1.214 124.008 122.820 -0.043 0.000 1.898 109 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 109 A C 1.888 179.469 177.584 -0.004 0.000 1.181 109 A CA 1.297 53.324 52.037 -0.017 0.000 0.620 109 A CB -0.348 18.694 19.000 0.070 0.000 0.819 109 A HN 0.156 nan 8.150 nan 0.000 0.442 110 E N 0.017 120.199 120.200 -0.031 0.000 2.058 110 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 110 E C 1.978 178.589 176.600 0.019 0.000 0.997 110 E CA 1.417 57.812 56.400 -0.009 0.000 0.801 110 E CB -0.190 29.493 29.700 -0.028 0.000 0.746 110 E HN 0.674 nan 8.360 nan 0.000 0.450 111 E N 0.513 120.732 120.200 0.032 0.000 2.106 111 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 111 E C 2.171 178.828 176.600 0.095 0.000 0.984 111 E CA 0.829 57.266 56.400 0.061 0.000 0.806 111 E CB -0.125 29.619 29.700 0.074 0.000 0.750 111 E HN 0.221 nan 8.360 nan 0.000 0.458 112 A N 1.839 124.730 122.820 0.119 0.000 1.908 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 112 A C 2.314 179.960 177.584 0.102 0.000 1.181 112 A CA 1.036 53.172 52.037 0.165 0.000 0.627 112 A CB -0.720 18.348 19.000 0.113 0.000 0.818 112 A HN 0.125 nan 8.150 nan 0.000 0.445 113 L N -0.512 120.748 121.223 0.063 0.000 2.012 113 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 113 L C 2.166 179.068 176.870 0.052 0.000 1.073 113 L CA 1.642 56.511 54.840 0.049 0.000 0.748 113 L CB -0.815 41.264 42.059 0.033 0.000 0.891 113 L HN 0.311 nan 8.230 nan 0.000 0.431 114 D N 0.122 120.552 120.400 0.050 0.000 2.117 114 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 114 D C 2.409 178.740 176.300 0.052 0.000 0.987 114 D CA 1.171 55.199 54.000 0.046 0.000 0.829 114 D CB -0.136 40.688 40.800 0.040 0.000 0.961 114 D HN 0.275 nan 8.370 nan 0.000 0.460 115 L N 0.449 121.711 121.223 0.066 0.000 2.093 115 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 115 L C 2.501 179.410 176.870 0.064 0.000 1.085 115 L CA 0.962 55.840 54.840 0.063 0.000 0.755 115 L CB -0.378 41.730 42.059 0.081 0.000 0.904 115 L HN -0.028 nan 8.230 nan 0.000 0.435 116 A N -0.375 122.490 122.820 0.076 0.000 1.930 116 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 116 A C 2.210 179.836 177.584 0.070 0.000 1.175 116 A CA 1.301 53.382 52.037 0.075 0.000 0.627 116 A CB -0.389 18.656 19.000 0.075 0.000 0.815 116 A HN 0.451 nan 8.150 nan 0.000 0.443 117 Q N -0.315 119.522 119.800 0.062 0.000 2.061 117 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 117 Q C 2.113 178.154 176.000 0.067 0.000 0.984 117 Q CA 1.808 57.646 55.803 0.059 0.000 0.846 117 Q CB -0.218 28.548 28.738 0.047 0.000 0.902 117 Q HN 0.632 nan 8.270 nan 0.000 0.421 118 K N 0.248 120.685 120.400 0.061 0.000 2.032 118 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 118 K C 2.056 178.712 176.600 0.093 0.000 1.048 118 K CA 1.212 57.537 56.287 0.063 0.000 0.927 118 K CB -0.071 32.451 32.500 0.036 0.000 0.712 118 K HN 0.165 nan 8.250 nan 0.000 0.441 119 I N 0.883 121.503 120.570 0.083 0.000 2.179 119 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 119 I C 2.268 178.498 176.117 0.188 0.000 1.088 119 I CA 1.227 62.599 61.300 0.120 0.000 1.357 119 I CB -0.821 37.231 38.000 0.087 0.000 1.051 119 I HN 0.146 nan 8.210 nan 0.000 0.409 120 L N 1.036 122.337 121.223 0.130 0.000 2.046 120 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 120 L C 2.740 179.672 176.870 0.103 0.000 1.077 120 L CA 2.013 56.921 54.840 0.113 0.000 0.747 120 L CB -0.968 41.142 42.059 0.084 0.000 0.896 120 L HN 0.194 nan 8.230 nan 0.000 0.432 121 A N -1.044 121.840 122.820 0.106 0.000 1.902 121 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 121 A C 2.277 179.928 177.584 0.111 0.000 1.181 121 A CA 1.824 53.914 52.037 0.088 0.000 0.623 121 A CB -1.054 17.996 19.000 0.084 0.000 0.818 121 A HN 0.439 nan 8.150 nan 0.000 0.443 122 F N 0.821 120.775 119.950 0.007 0.000 2.095 122 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 122 F C 2.167 177.963 175.800 -0.008 0.000 1.104 122 F CA 2.116 60.115 58.000 -0.002 0.000 1.232 122 F CB -0.504 38.494 39.000 -0.003 0.000 0.987 122 F HN 0.024 nan 8.300 nan 0.000 0.475 123 V N 0.872 120.734 119.914 -0.086 0.000 2.295 123 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 123 V C 2.298 178.277 176.094 -0.192 0.000 1.049 123 V CA 2.373 64.541 62.300 -0.220 0.000 1.024 123 V CB -0.765 31.065 31.823 0.012 0.000 0.648 123 V HN 0.380 nan 8.190 nan 0.000 0.447 124 E N -0.136 120.015 120.200 -0.083 0.000 2.085 124 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 124 E C 2.251 178.788 176.600 -0.105 0.000 0.994 124 E CA 1.566 57.928 56.400 -0.063 0.000 0.801 124 E CB -0.201 29.490 29.700 -0.016 0.000 0.743 124 E HN 0.726 nan 8.360 nan 0.000 0.453 125 E N 0.972 121.094 120.200 -0.131 0.000 2.058 125 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 125 E C 1.486 177.961 176.600 -0.208 0.000 0.997 125 E CA 1.089 57.404 56.400 -0.142 0.000 0.801 125 E CB 0.216 29.847 29.700 -0.115 0.000 0.746 125 E HN -0.013 nan 8.360 nan 0.000 0.450 126 K N 0.302 120.480 120.400 -0.369 0.000 2.426 126 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 126 K C 0.908 177.359 176.600 -0.248 0.000 1.028 126 K CA -0.191 55.879 56.287 -0.363 0.000 1.047 126 K CB -0.171 31.955 32.500 -0.624 0.000 0.821 126 K HN 0.142 nan 8.250 nan 0.000 0.513 127 L N 0.000 121.101 121.223 -0.203 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.759 54.840 -0.136 0.000 0.813 127 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502