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 3g4q_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.242 63.200 0.069 0.000 0.593 3 V N 6.124 125.986 119.914 -0.087 0.000 2.490 3 V HA -0.050 4.070 4.120 0.001 0.000 0.250 3 V C 1.467 177.396 176.094 -0.275 0.000 1.061 3 V CA 1.983 64.145 62.300 -0.230 0.000 1.064 3 V CB -0.744 30.864 31.823 -0.359 0.000 0.670 3 V HN 0.934 nan 8.190 nan 0.000 0.461 4 Y N 0.382 120.650 120.300 -0.053 0.000 2.263 4 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 4 Y C 2.516 178.387 175.900 -0.047 0.000 1.130 4 Y CA 1.729 59.800 58.100 -0.048 0.000 1.179 4 Y CB -0.379 38.058 38.460 -0.038 0.000 0.998 4 Y HN 0.325 nan 8.280 nan 0.000 0.532 5 D N -0.411 120.044 120.400 0.092 0.000 2.183 5 D HA -0.090 4.550 4.640 0.001 0.000 0.203 5 D C 2.229 178.524 176.300 -0.008 0.000 0.969 5 D CA 1.194 55.216 54.000 0.037 0.000 0.842 5 D CB -0.296 40.520 40.800 0.027 0.000 0.957 5 D HN 0.333 nan 8.370 nan 0.000 0.484 6 A N 1.220 124.016 122.820 -0.039 0.000 1.898 6 A HA -0.008 4.312 4.320 0.001 0.000 0.216 6 A C 2.318 179.850 177.584 -0.086 0.000 1.181 6 A CA 1.886 53.882 52.037 -0.068 0.000 0.620 6 A CB -0.580 18.363 19.000 -0.095 0.000 0.819 6 A HN 0.217 nan 8.150 nan 0.000 0.442 7 A N -0.193 122.566 122.820 -0.102 0.000 1.972 7 A HA 0.197 4.517 4.320 0.001 0.000 0.219 7 A C 2.338 179.883 177.584 -0.065 0.000 1.169 7 A CA 1.776 53.748 52.037 -0.109 0.000 0.635 7 A CB -0.784 18.141 19.000 -0.125 0.000 0.810 7 A HN 1.057 nan 8.150 nan 0.000 0.446 8 A N -1.124 121.677 122.820 -0.033 0.000 2.168 8 A HA -0.072 4.248 4.320 0.001 0.000 0.215 8 A C 1.888 179.452 177.584 -0.033 0.000 1.152 8 A CA 1.088 53.113 52.037 -0.020 0.000 0.716 8 A CB -0.278 18.722 19.000 0.000 0.000 0.794 8 A HN 0.511 nan 8.150 nan 0.000 0.465 9 Q N -0.355 119.418 119.800 -0.045 0.000 2.435 9 Q HA 0.087 4.427 4.340 0.001 0.000 0.207 9 Q C 0.126 176.089 176.000 -0.062 0.000 0.956 9 Q CA 0.405 56.179 55.803 -0.048 0.000 0.917 9 Q CB -0.187 28.521 28.738 -0.050 0.000 0.997 9 Q HN 0.635 nan 8.270 nan 0.000 0.497 10 L N 3.043 124.221 121.223 -0.074 0.000 2.395 10 L HA 0.097 4.438 4.340 0.001 0.000 0.268 10 L C 0.798 177.627 176.870 -0.069 0.000 1.223 10 L CA -0.379 54.407 54.840 -0.089 0.000 1.093 10 L CB -0.493 41.498 42.059 -0.112 0.000 1.349 10 L HN 0.029 nan 8.230 nan 0.000 0.427 11 T N -1.824 112.694 114.554 -0.060 0.000 2.754 11 T HA 0.324 4.674 4.350 0.001 0.000 0.286 11 T C 1.494 176.167 174.700 -0.046 0.000 0.997 11 T CA -0.057 62.016 62.100 -0.046 0.000 0.982 11 T CB 1.564 70.409 68.868 -0.039 0.000 1.027 11 T HN 0.409 nan 8.240 nan 0.000 0.529 12 A N 0.741 123.541 122.820 -0.034 0.000 1.892 12 A HA -0.142 4.178 4.320 0.001 0.000 0.218 12 A C 2.081 179.647 177.584 -0.029 0.000 1.188 12 A CA 1.932 53.953 52.037 -0.027 0.000 0.631 12 A CB -1.132 17.858 19.000 -0.017 0.000 0.822 12 A HN 0.921 nan 8.150 nan 0.000 0.447 13 D N -0.344 120.036 120.400 -0.032 0.000 2.117 13 D HA -0.093 4.548 4.640 0.001 0.000 0.197 13 D C 2.099 178.368 176.300 -0.053 0.000 0.987 13 D CA 1.492 55.470 54.000 -0.036 0.000 0.829 13 D CB -0.426 40.351 40.800 -0.039 0.000 0.961 13 D HN 0.257 nan 8.370 nan 0.000 0.460 14 V N 1.408 121.280 119.914 -0.069 0.000 2.358 14 V HA -0.213 3.907 4.120 0.001 0.000 0.246 14 V C 2.373 178.399 176.094 -0.115 0.000 1.047 14 V CA 1.465 63.706 62.300 -0.099 0.000 1.035 14 V CB -0.348 31.411 31.823 -0.106 0.000 0.658 14 V HN 0.153 nan 8.190 nan 0.000 0.452 15 K N 0.081 120.423 120.400 -0.095 0.000 2.097 15 K HA -0.238 4.082 4.320 0.001 0.000 0.206 15 K C 2.248 178.815 176.600 -0.055 0.000 1.049 15 K CA 1.495 57.724 56.287 -0.097 0.000 0.933 15 K CB -0.191 32.268 32.500 -0.070 0.000 0.717 15 K HN 0.213 nan 8.250 nan 0.000 0.442 16 K N 1.529 121.917 120.400 -0.020 0.000 2.057 16 K HA -0.138 4.182 4.320 0.001 0.000 0.207 16 K C 1.490 178.137 176.600 0.078 0.000 1.049 16 K CA 1.704 58.008 56.287 0.029 0.000 0.931 16 K CB -0.113 32.407 32.500 0.033 0.000 0.714 16 K HN 0.035 nan 8.250 nan 0.000 0.440 17 D N 0.152 120.587 120.400 0.058 0.000 2.178 17 D HA -0.124 4.516 4.640 0.001 0.000 0.201 17 D C 1.877 178.300 176.300 0.204 0.000 0.980 17 D CA 0.917 55.022 54.000 0.175 0.000 0.842 17 D CB -0.024 40.762 40.800 -0.023 0.000 0.948 17 D HN 0.207 nan 8.370 nan 0.000 0.472 18 L N 0.351 121.548 121.223 -0.043 0.000 2.027 18 L HA -0.108 4.233 4.340 0.001 0.000 0.206 18 L C 2.631 179.530 176.870 0.049 0.000 1.074 18 L CA 1.082 55.784 54.840 -0.229 0.000 0.745 18 L CB -0.199 41.548 42.059 -0.520 0.000 0.898 18 L HN -0.072 nan 8.230 nan 0.000 0.433 19 R N -0.136 120.400 120.500 0.061 0.000 2.081 19 R HA -0.149 4.191 4.340 0.001 0.000 0.235 19 R C 1.938 178.357 176.300 0.198 0.000 1.131 19 R CA 1.509 57.697 56.100 0.147 0.000 0.960 19 R CB -0.407 29.950 30.300 0.094 0.000 0.856 19 R HN 0.359 nan 8.270 nan 0.000 0.436 20 D N 0.241 120.752 120.400 0.185 0.000 2.117 20 D HA -0.125 4.515 4.640 0.001 0.000 0.197 20 D C 2.063 178.421 176.300 0.096 0.000 0.987 20 D CA 1.911 56.022 54.000 0.186 0.000 0.829 20 D CB -0.207 40.757 40.800 0.273 0.000 0.961 20 D HN 0.234 nan 8.370 nan 0.000 0.460 21 S N -0.491 115.222 115.700 0.022 0.000 2.406 21 S HA -0.121 4.349 4.470 0.001 0.000 0.228 21 S C 2.014 176.510 174.600 -0.173 0.000 1.020 21 S CA 0.161 58.066 58.200 -0.491 0.000 0.965 21 S CB -0.855 62.077 63.200 -0.447 0.000 0.798 21 S HN 0.492 nan 8.310 nan 0.000 0.488 22 W N 2.958 124.271 121.300 0.022 0.000 2.402 22 W HA -0.045 4.615 4.660 0.000 0.000 0.286 22 W C 2.074 178.576 176.519 -0.028 0.000 1.221 22 W CA 1.435 58.820 57.345 0.066 0.000 1.257 22 W CB -0.170 29.404 29.460 0.189 0.000 1.120 22 W HN 0.395 nan 8.180 nan 0.000 0.551 23 K N 0.424 120.806 120.400 -0.030 0.000 2.113 23 K HA -0.212 4.108 4.320 0.001 0.000 0.208 23 K C 1.662 178.128 176.600 -0.223 0.000 1.047 23 K CA 1.967 58.186 56.287 -0.113 0.000 0.928 23 K CB -0.259 32.245 32.500 0.006 0.000 0.716 23 K HN 0.065 nan 8.250 nan 0.000 0.446 24 V N 0.700 120.487 119.914 -0.212 0.000 2.331 24 V HA -0.167 3.953 4.120 0.001 0.000 0.242 24 V C 2.166 178.063 176.094 -0.327 0.000 1.034 24 V CA 1.152 63.339 62.300 -0.188 0.000 1.027 24 V CB -0.278 31.536 31.823 -0.016 0.000 0.667 24 V HN 0.190 nan 8.190 nan 0.000 0.457 25 I N 1.716 122.017 120.570 -0.448 0.000 2.226 25 I HA -0.130 4.041 4.170 0.001 0.000 0.245 25 I C 2.445 178.092 176.117 -0.783 0.000 1.100 25 I CA 1.928 62.917 61.300 -0.517 0.000 1.374 25 I CB -1.108 36.607 38.000 -0.475 0.000 1.057 25 I HN 0.317 nan 8.210 nan 0.000 0.413 26 G N -0.597 107.395 108.800 -1.346 0.000 2.679 26 G HA2 -0.155 3.805 3.960 0.001 0.000 0.212 26 G HA3 -0.155 3.805 3.960 0.001 0.000 0.212 26 G C 1.687 176.133 174.900 -0.756 0.000 1.137 26 G CA 0.857 44.981 45.100 -1.627 0.000 0.787 26 G HN 0.510 nan 8.290 nan 0.000 0.534 27 S N -0.745 114.642 115.700 -0.522 0.000 2.481 27 S HA -0.012 4.459 4.470 0.001 0.000 0.231 27 S C 0.742 175.203 174.600 -0.232 0.000 0.996 27 S CA 0.869 58.890 58.200 -0.298 0.000 0.942 27 S CB 0.245 63.316 63.200 -0.214 0.000 0.768 27 S HN 0.180 nan 8.310 nan 0.000 0.520 28 D N 0.531 120.771 120.400 -0.267 0.000 2.468 28 D HA 0.352 4.992 4.640 0.001 0.000 0.272 28 D C 0.567 176.742 176.300 -0.210 0.000 1.221 28 D CA -0.431 53.455 54.000 -0.189 0.000 0.860 28 D CB 0.643 41.353 40.800 -0.150 0.000 1.190 28 D HN 0.099 nan 8.370 nan 0.000 0.509 29 K N 0.919 121.193 120.400 -0.211 0.000 2.057 29 K HA -0.147 4.174 4.320 0.001 0.000 0.207 29 K C 1.752 178.283 176.600 -0.116 0.000 1.049 29 K CA 0.870 57.038 56.287 -0.198 0.000 0.931 29 K CB 0.354 32.714 32.500 -0.234 0.000 0.714 29 K HN 0.185 nan 8.250 nan 0.000 0.440 30 K N 0.647 121.004 120.400 -0.072 0.000 2.001 30 K HA -0.126 4.195 4.320 0.001 0.000 0.208 30 K C 2.232 178.798 176.600 -0.056 0.000 1.048 30 K CA 1.643 57.907 56.287 -0.040 0.000 0.932 30 K CB -0.322 32.168 32.500 -0.016 0.000 0.715 30 K HN 0.200 nan 8.250 nan 0.000 0.437 31 G N 0.912 109.670 108.800 -0.071 0.000 2.433 31 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 31 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 31 G C 1.310 176.154 174.900 -0.092 0.000 1.186 31 G CA 0.847 45.903 45.100 -0.073 0.000 0.779 31 G HN 0.309 nan 8.290 nan 0.000 0.543 32 N N 1.073 119.698 118.700 -0.125 0.000 2.354 32 N HA -0.038 4.702 4.740 0.001 0.000 0.179 32 N C 2.298 177.724 175.510 -0.140 0.000 1.021 32 N CA 1.047 54.010 53.050 -0.146 0.000 0.887 32 N CB -0.480 37.888 38.487 -0.198 0.000 0.974 32 N HN 0.322 nan 8.380 nan 0.000 0.437 33 G N 0.757 109.483 108.800 -0.123 0.000 2.402 33 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 33 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 33 G C 1.659 176.499 174.900 -0.099 0.000 1.162 33 G CA 0.503 45.537 45.100 -0.111 0.000 0.777 33 G HN 0.169 nan 8.290 nan 0.000 0.539 34 V N 1.486 121.357 119.914 -0.072 0.000 2.427 34 V HA -0.064 4.057 4.120 0.001 0.000 0.248 34 V C 3.288 179.332 176.094 -0.084 0.000 1.051 34 V CA 1.804 64.072 62.300 -0.053 0.000 1.048 34 V CB -0.628 31.181 31.823 -0.023 0.000 0.666 34 V HN 0.459 nan 8.190 nan 0.000 0.456 35 A N -0.058 122.707 122.820 -0.092 0.000 1.933 35 A HA -0.197 4.123 4.320 0.001 0.000 0.218 35 A C 2.157 179.658 177.584 -0.138 0.000 1.175 35 A CA 2.046 54.023 52.037 -0.100 0.000 0.628 35 A CB -0.528 18.414 19.000 -0.096 0.000 0.814 35 A HN 0.455 nan 8.150 nan 0.000 0.444 36 L N -0.933 120.192 121.223 -0.162 0.000 2.017 36 L HA -0.141 4.200 4.340 0.001 0.000 0.208 36 L C 2.364 179.065 176.870 -0.281 0.000 1.073 36 L CA 2.006 56.726 54.840 -0.200 0.000 0.745 36 L CB -0.458 41.483 42.059 -0.196 0.000 0.894 36 L HN 0.293 nan 8.230 nan 0.000 0.432 37 M N -0.657 118.754 119.600 -0.314 0.000 2.099 37 M HA -0.123 4.357 4.480 0.001 0.000 0.262 37 M C 2.336 178.192 176.300 -0.740 0.000 1.067 37 M CA 2.088 57.031 55.300 -0.595 0.000 1.124 37 M CB -1.821 30.536 32.600 -0.405 0.000 1.353 37 M HN 0.564 nan 8.290 nan 0.000 0.410 38 T N -2.612 111.763 114.554 -0.298 0.000 2.833 38 T HA -0.097 4.253 4.350 0.001 0.000 0.269 38 T C 1.762 176.389 174.700 -0.121 0.000 1.054 38 T CA 1.907 63.948 62.100 -0.099 0.000 1.135 38 T CB -0.848 68.012 68.868 -0.013 0.000 0.869 38 T HN 0.277 nan 8.240 nan 0.000 0.466 39 T N 2.092 116.541 114.554 -0.174 0.000 2.812 39 T HA 0.097 4.447 4.350 0.001 0.000 0.264 39 T C 1.772 176.382 174.700 -0.150 0.000 1.042 39 T CA 1.043 63.067 62.100 -0.127 0.000 1.140 39 T CB -0.482 68.313 68.868 -0.121 0.000 0.870 39 T HN 0.257 nan 8.240 nan 0.000 0.445 40 L N 0.792 121.841 121.223 -0.291 0.000 2.012 40 L HA -0.028 4.312 4.340 0.001 0.000 0.210 40 L C 1.828 178.619 176.870 -0.132 0.000 1.073 40 L CA 1.871 56.544 54.840 -0.279 0.000 0.748 40 L CB -0.831 40.943 42.059 -0.475 0.000 0.891 40 L HN 0.139 nan 8.230 nan 0.000 0.431 41 F N -0.093 119.814 119.950 -0.072 0.000 2.234 41 F HA 0.016 4.543 4.527 0.000 0.000 0.299 41 F C 2.510 178.295 175.800 -0.026 0.000 1.087 41 F CA 0.706 58.675 58.000 -0.052 0.000 1.340 41 F CB -1.652 37.296 39.000 -0.087 0.000 1.031 41 F HN 0.206 nan 8.300 nan 0.000 0.500 42 A N -0.136 122.762 122.820 0.130 0.000 1.898 42 A HA -0.099 4.221 4.320 0.001 0.000 0.214 42 A C 1.818 179.432 177.584 0.050 0.000 1.183 42 A CA 1.738 53.819 52.037 0.074 0.000 0.622 42 A CB -0.652 18.370 19.000 0.037 0.000 0.824 42 A HN 0.219 nan 8.150 nan 0.000 0.444 43 D N -0.364 120.055 120.400 0.031 0.000 2.213 43 D HA 0.025 4.665 4.640 0.001 0.000 0.205 43 D C -0.164 176.161 176.300 0.043 0.000 0.961 43 D CA 0.830 54.844 54.000 0.024 0.000 0.853 43 D CB -0.141 40.660 40.800 0.001 0.000 0.967 43 D HN 0.423 nan 8.370 nan 0.000 0.496 44 N N 0.368 119.109 118.700 0.068 0.000 2.844 44 N HA 0.149 4.889 4.740 0.001 0.000 0.268 44 N C 0.407 175.999 175.510 0.137 0.000 1.574 44 N CA -0.108 52.998 53.050 0.094 0.000 0.838 44 N CB 1.071 39.617 38.487 0.099 0.000 1.177 44 N HN -0.081 nan 8.380 nan 0.000 0.495 45 Q N 0.591 120.455 119.800 0.106 0.000 2.248 45 Q HA -0.212 4.129 4.340 0.001 0.000 0.208 45 Q C 1.478 177.533 176.000 0.091 0.000 0.984 45 Q CA 1.114 56.976 55.803 0.098 0.000 0.875 45 Q CB 0.149 28.920 28.738 0.055 0.000 0.910 45 Q HN 0.621 nan 8.270 nan 0.000 0.433 46 E N 0.186 120.438 120.200 0.087 0.000 2.515 46 E HA -0.127 4.223 4.350 0.001 0.000 0.201 46 E C 1.282 177.936 176.600 0.090 0.000 1.071 46 E CA 1.512 57.950 56.400 0.062 0.000 0.880 46 E CB -0.108 29.626 29.700 0.056 0.000 0.828 46 E HN 0.363 nan 8.360 nan 0.000 0.540 47 T N -2.061 112.621 114.554 0.212 0.000 3.044 47 T HA 0.223 4.573 4.350 0.001 0.000 0.250 47 T C 2.048 177.021 174.700 0.454 0.000 1.081 47 T CA -0.113 62.226 62.100 0.397 0.000 1.040 47 T CB -0.405 68.782 68.868 0.531 0.000 0.962 47 T HN 0.096 nan 8.240 nan 0.000 0.506 48 I N 2.054 122.783 120.570 0.264 0.000 2.264 48 I HA -0.087 4.083 4.170 0.001 0.000 0.248 48 I C 2.923 179.095 176.117 0.091 0.000 1.111 48 I CA 1.409 62.773 61.300 0.107 0.000 1.382 48 I CB -0.790 37.149 38.000 -0.102 0.000 1.060 48 I HN 0.454 nan 8.210 nan 0.000 0.418 49 G N 0.232 109.016 108.800 -0.026 0.000 2.469 49 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 49 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 49 G C 1.382 176.219 174.900 -0.105 0.000 1.136 49 G CA 0.683 45.711 45.100 -0.121 0.000 0.759 49 G HN 0.316 nan 8.290 nan 0.000 0.562 50 Y N -0.359 119.927 120.300 -0.023 0.000 2.403 50 Y HA 0.095 4.645 4.550 0.001 0.000 0.291 50 Y C 1.445 177.117 175.900 -0.380 0.000 1.143 50 Y CA 0.218 58.183 58.100 -0.225 0.000 1.257 50 Y CB -0.288 37.952 38.460 -0.367 0.000 0.984 50 Y HN 0.205 nan 8.280 nan 0.000 0.550 51 F N -0.290 119.723 119.950 0.104 0.000 2.713 51 F HA 0.197 4.724 4.527 0.000 0.000 0.294 51 F C 1.447 177.208 175.800 -0.066 0.000 1.152 51 F CA -0.502 57.497 58.000 -0.001 0.000 1.385 51 F CB -0.292 38.682 39.000 -0.043 0.000 0.981 51 F HN -0.117 nan 8.300 nan 0.000 0.514 52 K N 0.409 120.841 120.400 0.053 0.000 2.160 52 K HA -0.244 4.076 4.320 0.001 0.000 0.206 52 K C 2.239 178.849 176.600 0.017 0.000 1.047 52 K CA 1.251 57.545 56.287 0.013 0.000 0.930 52 K CB -0.141 32.355 32.500 -0.007 0.000 0.720 52 K HN 0.302 nan 8.250 nan 0.000 0.450 53 R N 1.377 121.894 120.500 0.028 0.000 2.152 53 R HA -0.093 4.247 4.340 0.001 0.000 0.232 53 R C 1.902 178.222 176.300 0.034 0.000 1.117 53 R CA 0.956 57.073 56.100 0.028 0.000 0.981 53 R CB -0.118 30.201 30.300 0.031 0.000 0.870 53 R HN 0.185 nan 8.270 nan 0.000 0.451 54 L N -0.105 121.146 121.223 0.047 0.000 2.552 54 L HA 0.136 4.477 4.340 0.001 0.000 0.227 54 L C 1.406 178.279 176.870 0.005 0.000 1.146 54 L CA 0.437 55.298 54.840 0.035 0.000 0.858 54 L CB -0.532 41.550 42.059 0.039 0.000 0.969 54 L HN 0.528 nan 8.230 nan 0.000 0.451 55 G N 0.738 109.532 108.800 -0.009 0.000 2.498 55 G HA2 -0.326 3.634 3.960 0.001 0.000 0.245 55 G HA3 -0.326 3.634 3.960 0.001 0.000 0.245 55 G C -0.325 174.542 174.900 -0.054 0.000 1.204 55 G CA 0.026 45.112 45.100 -0.023 0.000 0.933 55 G HN 0.271 nan 8.290 nan 0.000 0.574 56 D N 1.497 121.868 120.400 -0.048 0.000 2.416 56 D HA 0.346 4.986 4.640 0.001 0.000 0.240 56 D C 2.011 178.264 176.300 -0.078 0.000 1.250 56 D CA 0.538 54.499 54.000 -0.065 0.000 0.967 56 D CB 0.591 41.367 40.800 -0.040 0.000 1.059 56 D HN 1.126 nan 8.370 nan 0.000 0.512 57 V N 1.968 121.790 119.914 -0.154 0.000 3.078 57 V HA -0.153 3.968 4.120 0.001 0.000 0.265 57 V C 1.885 177.943 176.094 -0.060 0.000 1.122 57 V CA 1.590 63.790 62.300 -0.167 0.000 1.141 57 V CB -0.973 30.514 31.823 -0.560 0.000 0.735 57 V HN 0.491 nan 8.190 nan 0.000 0.498 58 S N -0.243 115.420 115.700 -0.061 0.000 2.515 58 S HA -0.148 4.323 4.470 0.001 0.000 0.231 58 S C 1.814 176.415 174.600 0.003 0.000 0.987 58 S CA 1.187 59.378 58.200 -0.014 0.000 0.936 58 S CB -0.561 62.625 63.200 -0.023 0.000 0.766 58 S HN 0.745 nan 8.310 nan 0.000 0.528 59 Q N 0.931 120.730 119.800 -0.002 0.000 2.435 59 Q HA 0.208 4.549 4.340 0.001 0.000 0.207 59 Q C 1.734 177.744 176.000 0.017 0.000 0.956 59 Q CA 0.288 56.094 55.803 0.005 0.000 0.917 59 Q CB -0.456 28.282 28.738 0.001 0.000 0.997 59 Q HN 0.750 nan 8.270 nan 0.000 0.497 60 G N 1.552 110.371 108.800 0.032 0.000 2.622 60 G HA2 -0.466 3.495 3.960 0.001 0.000 0.307 60 G HA3 -0.466 3.495 3.960 0.001 0.000 0.307 60 G C 0.650 175.570 174.900 0.033 0.000 1.226 60 G CA 0.679 45.804 45.100 0.041 0.000 0.997 60 G HN 0.351 nan 8.290 nan 0.000 0.551 61 M N 1.548 121.161 119.600 0.021 0.000 2.267 61 M HA 0.207 4.687 4.480 0.001 0.000 0.263 61 M C 2.679 178.990 176.300 0.018 0.000 1.063 61 M CA 2.724 58.034 55.300 0.017 0.000 1.090 61 M CB -0.683 31.920 32.600 0.006 0.000 1.392 61 M HN 1.215 nan 8.290 nan 0.000 0.422 62 A N -0.358 122.471 122.820 0.015 0.000 2.119 62 A HA -0.035 4.286 4.320 0.001 0.000 0.217 62 A C 1.180 178.774 177.584 0.017 0.000 1.153 62 A CA 0.631 52.676 52.037 0.013 0.000 0.692 62 A CB -0.844 18.161 19.000 0.009 0.000 0.799 62 A HN 0.568 nan 8.150 nan 0.000 0.458 63 N N 0.867 119.581 118.700 0.023 0.000 2.415 63 N HA 0.045 4.785 4.740 0.001 0.000 0.246 63 N C -0.421 175.111 175.510 0.037 0.000 1.078 63 N CA -0.166 52.900 53.050 0.026 0.000 0.942 63 N CB 0.623 39.126 38.487 0.027 0.000 1.140 63 N HN 0.146 nan 8.380 nan 0.000 0.501 64 D N 3.408 123.828 120.400 0.034 0.000 2.149 64 D HA -0.156 4.484 4.640 0.001 0.000 0.198 64 D C 1.175 177.509 176.300 0.058 0.000 0.990 64 D CA 1.411 55.435 54.000 0.041 0.000 0.839 64 D CB 0.424 41.243 40.800 0.032 0.000 0.948 64 D HN 0.612 nan 8.370 nan 0.000 0.460 65 K N 0.023 120.459 120.400 0.060 0.000 2.097 65 K HA -0.093 4.227 4.320 0.001 0.000 0.205 65 K C 2.067 178.741 176.600 0.122 0.000 1.050 65 K CA 0.298 56.635 56.287 0.082 0.000 0.938 65 K CB -0.121 32.418 32.500 0.066 0.000 0.718 65 K HN 0.037 nan 8.250 nan 0.000 0.442 66 L N 1.512 122.798 121.223 0.105 0.000 2.093 66 L HA -0.108 4.232 4.340 0.001 0.000 0.208 66 L C 2.321 179.283 176.870 0.154 0.000 1.085 66 L CA 1.546 56.472 54.840 0.144 0.000 0.755 66 L CB -0.339 41.785 42.059 0.110 0.000 0.904 66 L HN 0.009 nan 8.230 nan 0.000 0.435 67 R N -0.828 119.733 120.500 0.101 0.000 2.075 67 R HA -0.097 4.243 4.340 0.001 0.000 0.232 67 R C 2.182 178.534 176.300 0.086 0.000 1.126 67 R CA 1.335 57.481 56.100 0.077 0.000 0.963 67 R CB -0.728 29.603 30.300 0.052 0.000 0.858 67 R HN 0.520 nan 8.270 nan 0.000 0.435 68 G N -0.666 108.194 108.800 0.099 0.000 2.418 68 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 68 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 68 G C 1.243 176.214 174.900 0.118 0.000 1.158 68 G CA 1.285 46.443 45.100 0.097 0.000 0.771 68 G HN 0.523 nan 8.290 nan 0.000 0.545 69 H N 0.917 120.036 119.070 0.081 0.000 2.321 69 H HA 0.003 4.559 4.556 0.001 0.000 0.300 69 H C 2.700 178.077 175.328 0.082 0.000 1.087 69 H CA 2.038 58.146 56.048 0.100 0.000 1.319 69 H CB -0.119 29.722 29.762 0.132 0.000 1.379 69 H HN 0.270 nan 8.280 nan 0.000 0.501 70 S N 0.027 115.725 115.700 -0.005 0.000 2.368 70 S HA -0.104 4.366 4.470 0.001 0.000 0.225 70 S C 2.285 176.837 174.600 -0.079 0.000 1.030 70 S CA 1.348 59.501 58.200 -0.079 0.000 0.999 70 S CB -0.219 62.990 63.200 0.015 0.000 0.844 70 S HN 0.408 nan 8.310 nan 0.000 0.459 71 I N 1.411 121.981 120.570 -0.001 0.000 2.179 71 I HA -0.181 3.989 4.170 0.001 0.000 0.242 71 I C 2.473 178.675 176.117 0.140 0.000 1.088 71 I CA 1.177 62.518 61.300 0.067 0.000 1.357 71 I CB -0.842 37.232 38.000 0.122 0.000 1.051 71 I HN 0.269 nan 8.210 nan 0.000 0.409 72 T N 1.412 116.017 114.554 0.084 0.000 2.788 72 T HA -0.194 4.156 4.350 0.001 0.000 0.268 72 T C 1.957 176.659 174.700 0.003 0.000 1.044 72 T CA 1.237 63.397 62.100 0.101 0.000 1.139 72 T CB -0.362 68.528 68.868 0.038 0.000 0.867 72 T HN 0.334 nan 8.240 nan 0.000 0.454 73 L N 0.390 121.513 121.223 -0.166 0.000 2.083 73 L HA -0.091 4.249 4.340 0.001 0.000 0.209 73 L C 2.231 178.995 176.870 -0.176 0.000 1.083 73 L CA 1.335 56.039 54.840 -0.226 0.000 0.752 73 L CB -0.330 41.553 42.059 -0.294 0.000 0.899 73 L HN 0.187 nan 8.230 nan 0.000 0.433 74 M N -1.380 118.158 119.600 -0.104 0.000 2.296 74 M HA -0.186 4.294 4.480 0.001 0.000 0.265 74 M C 2.021 178.243 176.300 -0.129 0.000 1.064 74 M CA 1.527 56.789 55.300 -0.062 0.000 1.109 74 M CB -1.075 31.474 32.600 -0.085 0.000 1.396 74 M HN 0.306 nan 8.290 nan 0.000 0.430 75 Y N 0.100 120.379 120.300 -0.035 0.000 2.516 75 Y HA 0.061 4.612 4.550 0.001 0.000 0.291 75 Y C 2.455 178.247 175.900 -0.180 0.000 1.131 75 Y CA 0.955 59.035 58.100 -0.034 0.000 1.281 75 Y CB -0.593 37.867 38.460 -0.000 0.000 1.013 75 Y HN 0.243 nan 8.280 nan 0.000 0.554 76 A N -0.278 122.380 122.820 -0.271 0.000 1.930 76 A HA -0.066 4.254 4.320 0.001 0.000 0.215 76 A C 2.104 179.096 177.584 -0.987 0.000 1.176 76 A CA 1.049 52.632 52.037 -0.758 0.000 0.632 76 A CB -0.786 17.445 19.000 -1.283 0.000 0.819 76 A HN 0.435 nan 8.150 nan 0.000 0.445 77 L N -0.937 119.882 121.223 -0.673 0.000 2.093 77 L HA -0.193 4.147 4.340 0.001 0.000 0.208 77 L C 2.808 179.247 176.870 -0.718 0.000 1.085 77 L CA 1.582 56.046 54.840 -0.627 0.000 0.755 77 L CB -0.444 41.334 42.059 -0.468 0.000 0.904 77 L HN 0.483 nan 8.230 nan 0.000 0.435 78 Q N 0.744 120.221 119.800 -0.539 0.000 2.084 78 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 78 Q C 1.995 177.884 176.000 -0.185 0.000 0.978 78 Q CA 1.851 57.465 55.803 -0.315 0.000 0.844 78 Q CB -0.266 28.510 28.738 0.064 0.000 0.898 78 Q HN 0.326 nan 8.270 nan 0.000 0.426 79 N N -0.546 118.067 118.700 -0.146 0.000 2.043 79 N HA -0.160 4.580 4.740 0.001 0.000 0.193 79 N C 1.393 176.938 175.510 0.058 0.000 1.037 79 N CA 1.598 54.637 53.050 -0.019 0.000 0.851 79 N CB -0.380 38.117 38.487 0.016 0.000 1.027 79 N HN 0.254 nan 8.380 nan 0.000 0.422 80 F N 1.438 121.338 119.950 -0.083 0.000 2.095 80 F HA -0.120 4.407 4.527 0.000 0.000 0.298 80 F C 2.407 178.101 175.800 -0.177 0.000 1.104 80 F CA 0.396 58.328 58.000 -0.114 0.000 1.232 80 F CB -0.980 37.934 39.000 -0.144 0.000 0.987 80 F HN 0.050 nan 8.300 nan 0.000 0.475 81 I N 0.226 120.740 120.570 -0.093 0.000 2.208 81 I HA -0.264 3.907 4.170 0.001 0.000 0.245 81 I C 1.928 178.003 176.117 -0.071 0.000 1.097 81 I CA 1.531 62.720 61.300 -0.185 0.000 1.363 81 I CB -1.254 36.499 38.000 -0.413 0.000 1.051 81 I HN 0.104 nan 8.210 nan 0.000 0.413 82 D N 0.420 120.802 120.400 -0.031 0.000 2.264 82 D HA -0.133 4.507 4.640 0.001 0.000 0.208 82 D C 1.865 178.181 176.300 0.027 0.000 0.966 82 D CA 0.766 54.777 54.000 0.018 0.000 0.864 82 D CB -0.026 40.801 40.800 0.045 0.000 0.933 82 D HN 0.384 nan 8.370 nan 0.000 0.499 83 Q N -0.148 119.674 119.800 0.036 0.000 2.280 83 Q HA 0.170 4.511 4.340 0.001 0.000 0.201 83 Q C 2.168 178.168 176.000 0.000 0.000 0.890 83 Q CA -0.136 55.687 55.803 0.034 0.000 0.947 83 Q CB 0.304 29.082 28.738 0.067 0.000 1.081 83 Q HN 0.374 nan 8.270 nan 0.000 0.502 84 L N 0.571 121.781 121.223 -0.021 0.000 2.187 84 L HA -0.203 4.138 4.340 0.001 0.000 0.213 84 L C 1.472 178.323 176.870 -0.031 0.000 1.100 84 L CA 1.064 55.876 54.840 -0.047 0.000 0.765 84 L CB -0.231 41.786 42.059 -0.069 0.000 0.904 84 L HN 0.127 nan 8.230 nan 0.000 0.437 85 D N -0.331 120.061 120.400 -0.013 0.000 2.178 85 D HA -0.108 4.532 4.640 0.001 0.000 0.202 85 D C 0.968 177.266 176.300 -0.003 0.000 0.974 85 D CA 0.973 54.969 54.000 -0.006 0.000 0.841 85 D CB -0.068 40.734 40.800 0.004 0.000 0.953 85 D HN 0.176 nan 8.370 nan 0.000 0.478 86 N N 0.488 119.188 118.700 0.000 0.000 2.564 86 N HA 0.087 4.828 4.740 0.001 0.000 0.248 86 N C -1.961 173.552 175.510 0.004 0.000 0.986 86 N CA -1.772 51.281 53.050 0.006 0.000 0.921 86 N CB 2.232 40.728 38.487 0.014 0.000 1.136 86 N HN -0.181 nan 8.380 nan 0.000 0.509 87 P HA -0.127 nan 4.420 nan 0.000 0.216 87 P C 0.439 177.753 177.300 0.023 0.000 1.150 87 P CA 1.141 64.242 63.100 0.003 0.000 0.837 87 P CB 0.631 32.345 31.700 0.024 0.000 0.786 88 D N -0.058 120.374 120.400 0.054 0.000 2.178 88 D HA -0.121 4.519 4.640 0.001 0.000 0.202 88 D C 1.518 177.842 176.300 0.040 0.000 0.974 88 D CA 1.037 55.085 54.000 0.080 0.000 0.841 88 D CB -0.350 40.494 40.800 0.073 0.000 0.953 88 D HN 0.191 nan 8.370 nan 0.000 0.478 89 D N 0.270 120.685 120.400 0.025 0.000 2.194 89 D HA -0.066 4.574 4.640 0.001 0.000 0.204 89 D C 2.185 178.496 176.300 0.019 0.000 0.964 89 D CA 0.071 54.086 54.000 0.024 0.000 0.846 89 D CB -0.132 40.686 40.800 0.029 0.000 0.962 89 D HN 0.125 nan 8.370 nan 0.000 0.490 90 L N 0.777 121.998 121.223 -0.004 0.000 2.046 90 L HA -0.126 4.214 4.340 0.001 0.000 0.208 90 L C 2.152 178.973 176.870 -0.082 0.000 1.077 90 L CA 1.342 56.163 54.840 -0.030 0.000 0.747 90 L CB -0.485 41.524 42.059 -0.083 0.000 0.896 90 L HN -0.157 nan 8.230 nan 0.000 0.432 91 V N -0.145 119.698 119.914 -0.119 0.000 2.343 91 V HA -0.353 3.767 4.120 0.001 0.000 0.247 91 V C 2.883 178.906 176.094 -0.119 0.000 1.051 91 V CA 1.765 63.943 62.300 -0.204 0.000 1.036 91 V CB -0.971 30.646 31.823 -0.343 0.000 0.654 91 V HN 0.873 nan 8.190 nan 0.000 0.451 92 C N 0.443 119.716 119.300 -0.045 0.000 2.432 92 C HA -0.015 4.446 4.460 0.001 0.000 0.280 92 C C 2.574 177.559 174.990 -0.010 0.000 1.353 92 C CA 0.675 59.681 59.018 -0.022 0.000 1.766 92 C CB -1.505 26.236 27.740 0.000 0.000 1.924 92 C HN 0.489 nan 8.230 nan 0.000 0.509 93 V N -0.067 119.873 119.914 0.043 0.000 2.649 93 V HA 0.026 4.146 4.120 0.001 0.000 0.248 93 V C 2.435 178.678 176.094 0.250 0.000 1.054 93 V CA 1.720 64.091 62.300 0.119 0.000 1.073 93 V CB -1.311 30.668 31.823 0.261 0.000 0.699 93 V HN 0.389 nan 8.190 nan 0.000 0.463 94 V N 1.068 121.079 119.914 0.161 0.000 2.343 94 V HA -0.218 3.903 4.120 0.001 0.000 0.247 94 V C 2.787 178.915 176.094 0.058 0.000 1.051 94 V CA 2.502 64.853 62.300 0.085 0.000 1.036 94 V CB -0.750 30.927 31.823 -0.244 0.000 0.654 94 V HN 0.616 nan 8.190 nan 0.000 0.451 95 E N -0.273 119.912 120.200 -0.025 0.000 2.150 95 E HA -0.216 4.135 4.350 0.001 0.000 0.193 95 E C 2.273 178.860 176.600 -0.022 0.000 0.985 95 E CA 0.741 57.117 56.400 -0.040 0.000 0.814 95 E CB -0.132 29.532 29.700 -0.060 0.000 0.752 95 E HN 0.370 nan 8.360 nan 0.000 0.466 96 K N 0.837 121.202 120.400 -0.059 0.000 2.025 96 K HA -0.131 4.190 4.320 0.001 0.000 0.207 96 K C 1.758 178.273 176.600 -0.142 0.000 1.049 96 K CA 1.206 57.395 56.287 -0.163 0.000 0.933 96 K CB -0.167 32.140 32.500 -0.322 0.000 0.714 96 K HN 0.071 nan 8.250 nan 0.000 0.438 97 F N 1.045 121.077 119.950 0.137 0.000 2.325 97 F HA 0.024 4.552 4.527 0.001 0.000 0.299 97 F C 2.425 178.364 175.800 0.232 0.000 1.090 97 F CA 0.819 58.946 58.000 0.213 0.000 1.392 97 F CB -0.707 38.479 39.000 0.310 0.000 1.053 97 F HN 0.095 nan 8.300 nan 0.000 0.521 98 A N -0.110 122.849 122.820 0.232 0.000 1.902 98 A HA -0.123 4.197 4.320 0.001 0.000 0.217 98 A C 2.381 180.031 177.584 0.110 0.000 1.181 98 A CA 1.831 53.918 52.037 0.084 0.000 0.623 98 A CB -1.185 17.789 19.000 -0.043 0.000 0.818 98 A HN 0.161 nan 8.150 nan 0.000 0.443 99 V N 0.785 120.743 119.914 0.073 0.000 2.407 99 V HA -0.315 3.805 4.120 0.001 0.000 0.248 99 V C 2.107 178.232 176.094 0.050 0.000 1.055 99 V CA 2.308 64.632 62.300 0.039 0.000 1.049 99 V CB -1.224 30.601 31.823 0.003 0.000 0.662 99 V HN 0.663 nan 8.190 nan 0.000 0.455 100 N N -0.734 118.018 118.700 0.086 0.000 2.205 100 N HA -0.181 4.559 4.740 0.001 0.000 0.186 100 N C 1.701 177.140 175.510 -0.118 0.000 1.015 100 N CA 1.391 54.448 53.050 0.012 0.000 0.862 100 N CB -0.163 38.370 38.487 0.077 0.000 0.986 100 N HN 0.634 nan 8.380 nan 0.000 0.429 101 H N -0.370 118.744 119.070 0.075 0.000 2.486 101 H HA 0.219 4.775 4.556 0.000 0.000 0.287 101 H C 1.766 177.086 175.328 -0.014 0.000 1.010 101 H CA 0.385 56.458 56.048 0.041 0.000 1.324 101 H CB 0.216 30.029 29.762 0.085 0.000 1.446 101 H HN 0.123 nan 8.280 nan 0.000 0.537 102 I N 0.653 121.273 120.570 0.083 0.000 2.286 102 I HA -0.244 3.926 4.170 0.001 0.000 0.248 102 I C 2.243 178.366 176.117 0.010 0.000 1.115 102 I CA 1.733 63.052 61.300 0.031 0.000 1.392 102 I CB -0.321 37.689 38.000 0.017 0.000 1.065 102 I HN 0.415 nan 8.210 nan 0.000 0.418 103 T N -1.740 112.814 114.554 0.000 0.000 3.007 103 T HA -0.113 4.238 4.350 0.001 0.000 0.270 103 T C 1.754 176.443 174.700 -0.019 0.000 1.107 103 T CA 0.790 62.884 62.100 -0.009 0.000 1.118 103 T CB -0.186 68.674 68.868 -0.014 0.000 0.889 103 T HN 0.097 nan 8.240 nan 0.000 0.506 104 R N 0.712 121.186 120.500 -0.043 0.000 2.359 104 R HA 0.325 4.665 4.340 0.001 0.000 0.231 104 R C 0.346 176.608 176.300 -0.062 0.000 0.913 104 R CA -0.228 55.831 56.100 -0.069 0.000 1.075 104 R CB -0.156 30.050 30.300 -0.156 0.000 1.087 104 R HN 0.194 nan 8.270 nan 0.000 0.515 105 K N 0.307 120.692 120.400 -0.024 0.000 3.117 105 K HA -0.160 4.160 4.320 0.001 0.000 0.269 105 K C -0.654 175.910 176.600 -0.060 0.000 1.098 105 K CA 0.582 56.871 56.287 0.003 0.000 0.785 105 K CB -1.439 31.110 32.500 0.081 0.000 1.242 105 K HN 0.129 nan 8.250 nan 0.000 0.491 106 I N 1.614 122.127 120.570 -0.094 0.000 2.304 106 I HA 0.081 4.252 4.170 0.001 0.000 0.291 106 I C 1.469 177.594 176.117 0.013 0.000 1.018 106 I CA -0.305 60.932 61.300 -0.105 0.000 1.260 106 I CB 1.109 39.100 38.000 -0.015 0.000 1.390 106 I HN 0.172 nan 8.210 nan 0.000 0.475 107 S N 4.982 120.701 115.700 0.032 0.000 2.645 107 S HA 0.505 4.975 4.470 0.001 0.000 0.266 107 S C 1.288 175.930 174.600 0.070 0.000 1.258 107 S CA -0.049 58.178 58.200 0.046 0.000 0.990 107 S CB 1.540 64.774 63.200 0.057 0.000 0.967 107 S HN 0.673 nan 8.310 nan 0.000 0.556 108 A N 1.133 123.977 122.820 0.041 0.000 1.933 108 A HA 0.162 4.482 4.320 0.001 0.000 0.218 108 A C 2.370 180.018 177.584 0.108 0.000 1.175 108 A CA 1.761 53.827 52.037 0.048 0.000 0.628 108 A CB -1.689 17.315 19.000 0.007 0.000 0.814 108 A HN 1.318 nan 8.150 nan 0.000 0.444 109 A N -0.367 122.504 122.820 0.086 0.000 1.902 109 A HA -0.156 4.164 4.320 0.001 0.000 0.217 109 A C 1.965 179.614 177.584 0.108 0.000 1.181 109 A CA 1.567 53.656 52.037 0.087 0.000 0.623 109 A CB -0.448 18.594 19.000 0.070 0.000 0.818 109 A HN 0.605 nan 8.150 nan 0.000 0.443 110 E N -1.632 118.641 120.200 0.121 0.000 2.152 110 E HA -0.109 4.242 4.350 0.001 0.000 0.192 110 E C 1.703 178.381 176.600 0.130 0.000 0.983 110 E CA 0.760 57.236 56.400 0.127 0.000 0.818 110 E CB -0.197 29.582 29.700 0.132 0.000 0.758 110 E HN 0.687 nan 8.360 nan 0.000 0.467 111 F N 1.276 121.228 119.950 0.003 0.000 2.171 111 F HA -0.068 4.459 4.527 0.001 0.000 0.300 111 F C 2.177 177.977 175.800 -0.000 0.000 1.090 111 F CA 1.596 59.584 58.000 -0.020 0.000 1.293 111 F CB -0.298 38.661 39.000 -0.068 0.000 1.013 111 F HN -0.048 nan 8.300 nan 0.000 0.486 112 G N -0.143 108.758 108.800 0.169 0.000 2.535 112 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 112 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 112 G C 1.601 176.509 174.900 0.013 0.000 1.122 112 G CA 0.408 45.563 45.100 0.091 0.000 0.769 112 G HN 0.334 nan 8.290 nan 0.000 0.549 113 K N -0.511 119.888 120.400 -0.002 0.000 2.442 113 K HA 0.054 4.374 4.320 0.001 0.000 0.198 113 K C 1.898 178.462 176.600 -0.060 0.000 1.042 113 K CA 0.108 56.391 56.287 -0.006 0.000 0.958 113 K CB -0.012 32.507 32.500 0.032 0.000 0.766 113 K HN 0.323 nan 8.250 nan 0.000 0.474 114 I N 1.671 122.159 120.570 -0.138 0.000 2.830 114 I HA -0.167 4.003 4.170 0.001 0.000 0.263 114 I C 1.053 177.105 176.117 -0.107 0.000 1.230 114 I CA 1.111 62.304 61.300 -0.178 0.000 1.480 114 I CB -0.223 37.578 38.000 -0.331 0.000 1.095 114 I HN 0.141 nan 8.210 nan 0.000 0.455 115 N N -0.016 118.653 118.700 -0.052 0.000 2.166 115 N HA -0.139 4.601 4.740 0.001 0.000 0.186 115 N C 1.946 177.449 175.510 -0.012 0.000 1.019 115 N CA 1.078 54.125 53.050 -0.005 0.000 0.856 115 N CB -0.383 38.121 38.487 0.029 0.000 0.993 115 N HN 0.493 nan 8.380 nan 0.000 0.426 116 G N 1.649 110.437 108.800 -0.020 0.000 2.433 116 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 116 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 116 G C -0.798 174.078 174.900 -0.041 0.000 1.186 116 G CA 0.611 45.700 45.100 -0.018 0.000 0.779 116 G HN 0.271 nan 8.290 nan 0.000 0.543 117 P HA -0.031 nan 4.420 nan 0.000 0.215 117 P C 1.950 179.183 177.300 -0.111 0.000 1.153 117 P CA 0.702 63.742 63.100 -0.101 0.000 0.853 117 P CB -0.041 31.573 31.700 -0.143 0.000 0.788 118 I N -0.495 120.005 120.570 -0.117 0.000 2.208 118 I HA -0.279 3.891 4.170 0.001 0.000 0.245 118 I C 2.443 178.497 176.117 -0.105 0.000 1.097 118 I CA 1.560 62.768 61.300 -0.153 0.000 1.363 118 I CB -0.433 37.485 38.000 -0.137 0.000 1.051 118 I HN -0.045 nan 8.210 nan 0.000 0.413 119 K N 1.355 121.734 120.400 -0.036 0.000 2.057 119 K HA -0.202 4.119 4.320 0.001 0.000 0.207 119 K C 2.111 178.710 176.600 -0.002 0.000 1.049 119 K CA 1.465 57.758 56.287 0.010 0.000 0.931 119 K CB 0.070 32.588 32.500 0.030 0.000 0.714 119 K HN 0.204 nan 8.250 nan 0.000 0.440 120 K N -0.005 120.379 120.400 -0.027 0.000 2.057 120 K HA -0.081 4.239 4.320 0.001 0.000 0.206 120 K C 1.997 178.572 176.600 -0.041 0.000 1.050 120 K CA 1.314 57.584 56.287 -0.028 0.000 0.935 120 K CB 0.022 32.500 32.500 -0.037 0.000 0.715 120 K HN -0.011 nan 8.250 nan 0.000 0.439 121 V N 1.978 121.845 119.914 -0.077 0.000 2.358 121 V HA -0.219 3.902 4.120 0.001 0.000 0.246 121 V C 2.233 178.281 176.094 -0.075 0.000 1.047 121 V CA 1.488 63.730 62.300 -0.097 0.000 1.035 121 V CB -0.413 31.318 31.823 -0.153 0.000 0.658 121 V HN 0.261 nan 8.190 nan 0.000 0.452 122 L N 0.171 121.350 121.223 -0.074 0.000 2.017 122 L HA -0.164 4.176 4.340 0.001 0.000 0.208 122 L C 2.750 179.687 176.870 0.111 0.000 1.073 122 L CA 1.643 56.483 54.840 0.001 0.000 0.745 122 L CB -0.798 41.274 42.059 0.023 0.000 0.894 122 L HN 0.361 nan 8.230 nan 0.000 0.432 123 A N 0.079 122.941 122.820 0.070 0.000 1.940 123 A HA -0.227 4.093 4.320 0.001 0.000 0.219 123 A C 2.475 180.079 177.584 0.033 0.000 1.176 123 A CA 1.962 54.037 52.037 0.063 0.000 0.631 123 A CB -0.703 18.321 19.000 0.040 0.000 0.814 123 A HN 0.547 nan 8.150 nan 0.000 0.446 124 S N -0.773 114.935 115.700 0.015 0.000 2.474 124 S HA -0.049 4.421 4.470 0.001 0.000 0.235 124 S C 1.183 175.786 174.600 0.005 0.000 0.997 124 S CA 1.130 59.329 58.200 -0.003 0.000 0.949 124 S CB -0.069 63.118 63.200 -0.021 0.000 0.766 124 S HN 0.439 nan 8.310 nan 0.000 0.517 125 K N 1.318 121.748 120.400 0.051 0.000 2.440 125 K HA 0.275 4.595 4.320 0.001 0.000 0.206 125 K C 0.195 176.802 176.600 0.011 0.000 1.025 125 K CA -0.137 56.202 56.287 0.087 0.000 1.135 125 K CB -0.415 32.205 32.500 0.200 0.000 0.856 125 K HN 0.322 nan 8.250 nan 0.000 0.502 126 N N 0.597 119.268 118.700 -0.048 0.000 2.776 126 N HA -0.184 4.557 4.740 0.001 0.000 0.249 126 N C -1.504 173.791 175.510 -0.359 0.000 1.111 126 N CA 0.398 53.338 53.050 -0.183 0.000 0.711 126 N CB -1.625 36.712 38.487 -0.250 0.000 1.065 126 N HN 0.121 nan 8.380 nan 0.000 0.556 127 F N 0.220 120.135 119.950 -0.057 0.000 2.375 127 F HA 0.580 5.108 4.527 0.001 0.000 0.361 127 F C 1.527 177.406 175.800 0.132 0.000 1.117 127 F CA 0.028 57.996 58.000 -0.052 0.000 1.037 127 F CB 1.428 40.283 39.000 -0.241 0.000 1.192 127 F HN 0.020 nan 8.300 nan 0.000 0.452 128 G N 1.786 110.805 108.800 0.366 0.000 2.494 128 G HA2 0.068 4.028 3.960 0.001 0.000 0.270 128 G HA3 0.068 4.028 3.960 0.001 0.000 0.270 128 G C 0.407 175.468 174.900 0.268 0.000 1.423 128 G CA -0.351 44.903 45.100 0.257 0.000 1.055 128 G HN 0.540 nan 8.290 nan 0.000 0.536 129 D N -0.745 119.748 120.400 0.156 0.000 2.172 129 D HA -0.149 4.491 4.640 0.001 0.000 0.196 129 D C 2.150 178.509 176.300 0.099 0.000 0.999 129 D CA 1.297 55.366 54.000 0.116 0.000 0.856 129 D CB 0.038 40.879 40.800 0.068 0.000 0.934 129 D HN 0.502 nan 8.370 nan 0.000 0.453 130 K N -0.352 120.079 120.400 0.051 0.000 2.044 130 K HA -0.225 4.095 4.320 0.001 0.000 0.210 130 K C 1.826 178.351 176.600 -0.125 0.000 1.049 130 K CA 1.304 57.531 56.287 -0.100 0.000 0.927 130 K CB -0.245 32.103 32.500 -0.253 0.000 0.713 130 K HN 0.233 nan 8.250 nan 0.000 0.443 131 Y N 0.128 120.543 120.300 0.191 0.000 2.263 131 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 131 Y C 2.407 178.495 175.900 0.314 0.000 1.130 131 Y CA 0.929 59.189 58.100 0.266 0.000 1.179 131 Y CB -0.385 38.285 38.460 0.351 0.000 0.998 131 Y HN 0.205 nan 8.280 nan 0.000 0.532 132 A N 0.504 123.538 122.820 0.356 0.000 1.933 132 A HA -0.232 4.088 4.320 0.001 0.000 0.218 132 A C 1.903 179.620 177.584 0.222 0.000 1.175 132 A CA 2.030 54.230 52.037 0.271 0.000 0.628 132 A CB -0.945 18.157 19.000 0.170 0.000 0.814 132 A HN 0.612 nan 8.150 nan 0.000 0.444 133 N N -0.013 118.773 118.700 0.143 0.000 2.188 133 N HA -0.025 4.715 4.740 0.001 0.000 0.184 133 N C 1.941 177.487 175.510 0.060 0.000 1.018 133 N CA 0.850 53.949 53.050 0.081 0.000 0.858 133 N CB -0.218 38.290 38.487 0.034 0.000 0.989 133 N HN 0.503 nan 8.380 nan 0.000 0.426 134 A N 0.582 123.433 122.820 0.051 0.000 1.873 134 A HA -0.126 4.194 4.320 0.001 0.000 0.215 134 A C 1.622 179.150 177.584 -0.095 0.000 1.186 134 A CA 1.003 53.007 52.037 -0.055 0.000 0.616 134 A CB -0.967 17.973 19.000 -0.100 0.000 0.823 134 A HN 0.415 nan 8.150 nan 0.000 0.442 135 W N -0.263 121.061 121.300 0.039 0.000 2.425 135 W HA 0.029 4.689 4.660 0.000 0.000 0.277 135 W C 2.655 179.184 176.519 0.016 0.000 1.231 135 W CA 1.249 58.612 57.345 0.030 0.000 1.248 135 W CB -0.069 29.417 29.460 0.043 0.000 1.117 135 W HN 0.395 nan 8.180 nan 0.000 0.568 136 A N 0.204 123.143 122.820 0.199 0.000 1.969 136 A HA -0.170 4.150 4.320 0.001 0.000 0.218 136 A C 1.938 179.557 177.584 0.058 0.000 1.169 136 A CA 1.360 53.471 52.037 0.123 0.000 0.635 136 A CB -0.456 18.600 19.000 0.093 0.000 0.810 136 A HN 0.241 nan 8.150 nan 0.000 0.445 137 K N -0.936 119.469 120.400 0.009 0.000 2.155 137 K HA -0.054 4.266 4.320 0.001 0.000 0.203 137 K C 1.837 178.393 176.600 -0.073 0.000 1.052 137 K CA 1.126 57.389 56.287 -0.040 0.000 0.948 137 K CB -0.277 32.182 32.500 -0.068 0.000 0.728 137 K HN 0.425 nan 8.250 nan 0.000 0.448 138 L N 0.965 122.132 121.223 -0.093 0.000 2.072 138 L HA -0.091 4.249 4.340 0.001 0.000 0.205 138 L C 1.984 178.816 176.870 -0.064 0.000 1.079 138 L CA 1.343 56.098 54.840 -0.141 0.000 0.752 138 L CB -0.314 41.618 42.059 -0.211 0.000 0.906 138 L HN -0.172 nan 8.230 nan 0.000 0.436 139 V N 0.342 120.299 119.914 0.071 0.000 2.490 139 V HA -0.271 3.849 4.120 0.001 0.000 0.250 139 V C 2.773 178.919 176.094 0.087 0.000 1.061 139 V CA 1.472 63.872 62.300 0.167 0.000 1.064 139 V CB -1.296 30.655 31.823 0.213 0.000 0.670 139 V HN 0.602 nan 8.190 nan 0.000 0.461 140 A N -0.391 122.441 122.820 0.021 0.000 2.067 140 A HA -0.108 4.212 4.320 0.001 0.000 0.219 140 A C 2.322 179.857 177.584 -0.083 0.000 1.158 140 A CA 1.671 53.699 52.037 -0.016 0.000 0.661 140 A CB -0.423 18.566 19.000 -0.018 0.000 0.801 140 A HN 0.376 nan 8.150 nan 0.000 0.452 141 V N -0.536 119.298 119.914 -0.134 0.000 2.453 141 V HA -0.185 3.935 4.120 0.001 0.000 0.247 141 V C 2.514 178.464 176.094 -0.239 0.000 1.048 141 V CA 1.848 64.027 62.300 -0.201 0.000 1.049 141 V CB -0.630 31.032 31.823 -0.268 0.000 0.672 141 V HN 0.377 nan 8.190 nan 0.000 0.457 142 V N -0.377 119.381 119.914 -0.260 0.000 2.358 142 V HA -0.282 3.838 4.120 0.001 0.000 0.246 142 V C 2.437 178.301 176.094 -0.384 0.000 1.047 142 V CA 1.809 63.892 62.300 -0.361 0.000 1.035 142 V CB -0.768 30.774 31.823 -0.468 0.000 0.658 142 V HN 0.552 nan 8.190 nan 0.000 0.452 143 Q N 0.108 119.752 119.800 -0.260 0.000 2.135 143 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 143 Q C 2.343 178.259 176.000 -0.139 0.000 0.981 143 Q CA 1.735 57.432 55.803 -0.175 0.000 0.856 143 Q CB -0.421 28.299 28.738 -0.030 0.000 0.902 143 Q HN 0.678 nan 8.270 nan 0.000 0.425 144 A N 0.522 123.264 122.820 -0.131 0.000 2.121 144 A HA 0.011 4.332 4.320 0.001 0.000 0.218 144 A C 1.969 179.484 177.584 -0.115 0.000 1.154 144 A CA 1.351 53.325 52.037 -0.105 0.000 0.679 144 A CB -0.250 18.687 19.000 -0.106 0.000 0.795 144 A HN 0.354 nan 8.150 nan 0.000 0.458 145 A N -1.145 121.582 122.820 -0.154 0.000 2.348 145 A HA 0.561 4.882 4.320 0.001 0.000 0.224 145 A C 0.805 178.318 177.584 -0.118 0.000 1.227 145 A CA -0.248 51.708 52.037 -0.135 0.000 0.885 145 A CB -0.097 18.809 19.000 -0.157 0.000 0.933 145 A HN 0.395 nan 8.150 nan 0.000 0.506 146 L N 0.000 121.143 121.223 -0.133 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 146 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502