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 2vxj_1_K DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.709 177.584 0.209 0.000 1.274 1 A CA 0.000 52.114 52.037 0.128 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 W N 1.129 122.442 121.300 0.021 0.000 2.998 2 W HA 0.728 5.388 4.660 0.000 0.000 0.335 2 W C -0.779 175.754 176.519 0.022 0.000 1.110 2 W CA -0.310 57.048 57.345 0.022 0.000 1.230 2 W CB 1.647 31.122 29.460 0.025 0.000 1.405 2 W HN 0.858 nan 8.180 nan 0.000 0.493 3 K N 4.398 124.363 120.400 -0.724 0.000 2.427 3 K HA 0.822 5.142 4.320 0.000 0.000 0.252 3 K C -0.388 175.356 176.600 -1.427 0.000 0.931 3 K CA -0.501 55.294 56.287 -0.821 0.000 0.793 3 K CB 1.752 34.029 32.500 -0.371 0.000 1.211 3 K HN 0.789 nan 8.250 nan 0.000 0.426 4 G N 1.714 109.764 108.800 -1.250 0.000 2.340 4 G HA2 0.146 4.107 3.960 0.000 0.000 0.299 4 G HA3 0.146 4.107 3.960 0.000 0.000 0.299 4 G C -1.832 172.957 174.900 -0.185 0.000 1.291 4 G CA -0.711 43.917 45.100 -0.786 0.000 0.841 4 G HN 0.540 nan 8.290 nan 0.000 0.500 5 E N -0.600 119.621 120.200 0.035 0.000 2.171 5 E HA 0.565 4.915 4.350 0.000 0.000 0.271 5 E C -0.874 175.855 176.600 0.216 0.000 0.916 5 E CA -0.643 55.829 56.400 0.121 0.000 0.774 5 E CB 1.974 31.707 29.700 0.054 0.000 1.128 5 E HN 0.279 nan 8.360 nan 0.000 0.403 6 V N 5.580 125.623 119.914 0.215 0.000 2.318 6 V HA 0.209 4.329 4.120 0.000 0.000 0.271 6 V C -0.172 175.946 176.094 0.040 0.000 1.030 6 V CA -0.779 61.626 62.300 0.174 0.000 0.844 6 V CB 0.653 32.624 31.823 0.247 0.000 1.015 6 V HN 0.634 nan 8.190 nan 0.000 0.460 7 L N 3.942 125.170 121.223 0.008 0.000 2.410 7 L HA 0.339 4.679 4.340 0.000 0.000 0.273 7 L C 1.607 178.392 176.870 -0.142 0.000 1.152 7 L CA 0.811 55.603 54.840 -0.078 0.000 0.855 7 L CB 1.059 43.097 42.059 -0.036 0.000 1.129 7 L HN 0.732 nan 8.230 nan 0.000 0.463 8 A N 3.294 125.888 122.820 -0.377 0.000 2.070 8 A HA -0.168 4.152 4.320 0.000 0.000 0.220 8 A C 1.513 178.961 177.584 -0.225 0.000 1.159 8 A CA 1.653 53.238 52.037 -0.754 0.000 0.656 8 A CB -0.693 17.518 19.000 -1.315 0.000 0.800 8 A HN 0.896 nan 8.150 nan 0.000 0.453 9 N N -0.555 118.109 118.700 -0.060 0.000 2.268 9 N HA -0.014 4.726 4.740 0.000 0.000 0.204 9 N C -0.203 175.386 175.510 0.131 0.000 1.124 9 N CA -0.071 53.047 53.050 0.112 0.000 0.838 9 N CB -0.589 37.918 38.487 0.033 0.000 0.994 9 N HN 0.219 nan 8.380 nan 0.000 0.489 10 N N 1.700 120.450 118.700 0.083 0.000 2.719 10 N HA 0.009 4.749 4.740 0.000 0.000 0.243 10 N C 0.693 176.107 175.510 -0.159 0.000 1.104 10 N CA -0.065 52.979 53.050 -0.010 0.000 0.981 10 N CB 0.515 39.006 38.487 0.006 0.000 1.290 10 N HN 0.336 nan 8.380 nan 0.000 0.513 11 E N 2.690 122.652 120.200 -0.396 0.000 2.118 11 E HA -0.174 4.176 4.350 0.000 0.000 0.195 11 E C 1.251 177.551 176.600 -0.500 0.000 0.992 11 E CA 1.217 57.029 56.400 -0.979 0.000 0.804 11 E CB 0.111 29.310 29.700 -0.836 0.000 0.741 11 E HN 0.649 nan 8.360 nan 0.000 0.458 12 A N 0.520 123.188 122.820 -0.254 0.000 2.119 12 A HA 0.225 4.545 4.320 0.000 0.000 0.217 12 A C 1.155 178.676 177.584 -0.105 0.000 1.153 12 A CA 1.089 53.037 52.037 -0.149 0.000 0.692 12 A CB -0.669 18.275 19.000 -0.094 0.000 0.799 12 A HN 0.480 nan 8.150 nan 0.000 0.458 13 G N -1.504 107.242 108.800 -0.089 0.000 2.730 13 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 13 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 13 G C -0.567 174.321 174.900 -0.020 0.000 1.343 13 G CA -0.073 45.008 45.100 -0.032 0.000 0.826 13 G HN 0.804 nan 8.290 nan 0.000 0.582 14 Q N -0.301 119.498 119.800 -0.002 0.000 2.390 14 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 14 Q C 0.260 176.199 176.000 -0.102 0.000 0.996 14 Q CA -0.440 55.364 55.803 0.003 0.000 0.899 14 Q CB 1.393 30.187 28.738 0.092 0.000 1.216 14 Q HN 1.576 nan 8.270 nan 0.000 0.465 15 V N 4.998 124.854 119.914 -0.097 0.000 2.637 15 V HA 0.412 4.532 4.120 0.000 0.000 0.296 15 V C 0.039 175.950 176.094 -0.306 0.000 1.046 15 V CA 0.668 62.867 62.300 -0.169 0.000 1.066 15 V CB 0.811 32.576 31.823 -0.096 0.000 0.968 15 V HN 1.035 nan 8.190 nan 0.000 0.483 16 T N 2.489 116.718 114.554 -0.541 0.000 2.923 16 T HA 0.357 4.707 4.350 0.000 0.000 0.281 16 T C 1.140 175.558 174.700 -0.471 0.000 0.995 16 T CA 0.037 61.515 62.100 -1.036 0.000 0.985 16 T CB 1.395 69.364 68.868 -1.498 0.000 1.114 16 T HN 0.991 nan 8.240 nan 0.000 0.548 17 S N -0.256 115.232 115.700 -0.352 0.000 2.562 17 S HA 0.132 4.602 4.470 0.000 0.000 0.221 17 S C 0.780 175.370 174.600 -0.018 0.000 0.975 17 S CA -0.392 57.808 58.200 -0.000 0.000 0.918 17 S CB -0.532 62.815 63.200 0.245 0.000 0.772 17 S HN 0.620 nan 8.310 nan 0.000 0.531 18 I N 3.705 124.219 120.570 -0.092 0.000 2.379 18 I HA 0.282 4.452 4.170 0.000 0.000 0.290 18 I C -0.133 175.979 176.117 -0.009 0.000 1.063 18 I CA -1.045 60.244 61.300 -0.019 0.000 1.351 18 I CB 0.087 38.084 38.000 -0.005 0.000 1.410 18 I HN 0.212 nan 8.210 nan 0.000 0.505 19 I N 7.560 128.139 120.570 0.016 0.000 2.312 19 I HA 0.126 4.296 4.170 0.000 0.000 0.290 19 I C -0.114 176.038 176.117 0.058 0.000 1.008 19 I CA -0.839 60.480 61.300 0.032 0.000 1.226 19 I CB 0.446 38.452 38.000 0.011 0.000 1.371 19 I HN 0.414 nan 8.210 nan 0.000 0.468 20 Y N 7.876 128.182 120.300 0.010 0.000 2.436 20 Y HA 0.254 4.804 4.550 0.000 0.000 0.336 20 Y C 0.055 175.968 175.900 0.022 0.000 1.049 20 Y CA 0.130 58.250 58.100 0.034 0.000 1.294 20 Y CB 0.369 38.874 38.460 0.075 0.000 1.179 20 Y HN 0.509 nan 8.280 nan 0.000 0.520 21 N N 7.538 125.955 118.700 -0.471 0.000 2.370 21 N HA 0.332 5.072 4.740 0.000 0.000 0.303 21 N C -2.933 172.350 175.510 -0.380 0.000 1.103 21 N CA -2.000 50.888 53.050 -0.270 0.000 0.848 21 N CB 1.459 39.833 38.487 -0.189 0.000 1.235 21 N HN 0.391 nan 8.380 nan 0.000 0.496 22 P HA -0.033 nan 4.420 nan 0.000 0.259 22 P C 0.890 178.114 177.300 -0.126 0.000 1.163 22 P CA 1.256 64.317 63.100 -0.065 0.000 0.760 22 P CB 0.112 31.796 31.700 -0.027 0.000 0.762 23 G N 2.297 111.043 108.800 -0.090 0.000 2.225 23 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 23 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 23 G C 0.089 174.908 174.900 -0.134 0.000 0.988 23 G CA -0.200 44.847 45.100 -0.089 0.000 0.625 23 G HN 0.493 nan 8.290 nan 0.000 0.527 24 D N 0.382 120.592 120.400 -0.316 0.000 2.443 24 D HA 0.435 5.075 4.640 0.000 0.000 0.239 24 D C 0.580 176.853 176.300 -0.045 0.000 1.136 24 D CA 0.343 54.150 54.000 -0.321 0.000 0.879 24 D CB 1.614 41.989 40.800 -0.708 0.000 1.195 24 D HN 0.247 nan 8.370 nan 0.000 0.443 25 V N 3.248 123.172 119.914 0.017 0.000 2.459 25 V HA 0.535 4.655 4.120 0.000 0.000 0.295 25 V C 0.356 176.534 176.094 0.140 0.000 1.029 25 V CA -0.775 61.583 62.300 0.096 0.000 0.874 25 V CB 1.344 33.174 31.823 0.012 0.000 0.985 25 V HN 0.395 nan 8.190 nan 0.000 0.438 26 I N 0.922 121.639 120.570 0.245 0.000 2.865 26 I HA 0.864 5.034 4.170 0.000 0.000 0.302 26 I C -0.552 175.655 176.117 0.150 0.000 1.140 26 I CA -0.398 61.028 61.300 0.211 0.000 1.021 26 I CB 2.802 40.987 38.000 0.309 0.000 1.233 26 I HN 0.446 nan 8.210 nan 0.000 0.427 27 T N 5.543 120.143 114.554 0.077 0.000 2.861 27 T HA 0.686 5.036 4.350 0.000 0.000 0.287 27 T C -0.492 174.246 174.700 0.063 0.000 1.003 27 T CA -0.393 61.737 62.100 0.050 0.000 0.977 27 T CB 1.616 70.474 68.868 -0.017 0.000 0.996 27 T HN 0.441 nan 8.240 nan 0.000 0.448 28 I N 2.514 123.114 120.570 0.049 0.000 2.533 28 I HA 0.525 4.695 4.170 0.000 0.000 0.290 28 I C -0.953 175.185 176.117 0.036 0.000 1.056 28 I CA -1.135 60.185 61.300 0.033 0.000 1.057 28 I CB 2.219 40.197 38.000 -0.036 0.000 1.240 28 I HN 0.256 nan 8.210 nan 0.000 0.423 29 V N 4.801 124.742 119.914 0.044 0.000 2.487 29 V HA 0.731 4.851 4.120 0.000 0.000 0.298 29 V C 0.044 176.141 176.094 0.006 0.000 1.028 29 V CA -0.490 61.823 62.300 0.021 0.000 0.860 29 V CB 1.637 33.480 31.823 0.034 0.000 0.991 29 V HN 0.834 nan 8.190 nan 0.000 0.427 30 A N 3.846 126.637 122.820 -0.049 0.000 2.342 30 A HA 1.012 5.333 4.320 0.000 0.000 0.323 30 A C -0.184 177.314 177.584 -0.143 0.000 1.125 30 A CA -0.194 51.795 52.037 -0.081 0.000 0.785 30 A CB 1.642 20.542 19.000 -0.167 0.000 1.221 30 A HN 1.425 nan 8.150 nan 0.000 0.463 31 A N 0.865 123.628 122.820 -0.095 0.000 2.515 31 A HA 1.026 5.346 4.320 0.000 0.000 0.296 31 A C 0.207 177.778 177.584 -0.021 0.000 1.094 31 A CA -0.004 51.957 52.037 -0.127 0.000 0.718 31 A CB 1.338 20.296 19.000 -0.070 0.000 1.307 31 A HN 2.836 nan 8.150 nan 0.000 0.408 32 G N -1.308 107.395 108.800 -0.161 0.000 2.331 32 G HA2 0.247 4.207 3.960 0.000 0.000 0.479 32 G HA3 0.247 4.207 3.960 0.000 0.000 0.479 32 G C -1.598 173.234 174.900 -0.115 0.000 1.262 32 G CA -0.406 44.672 45.100 -0.036 0.000 1.029 32 G HN 1.316 nan 8.290 nan 0.000 0.487 33 W N -0.053 121.442 121.300 0.326 0.000 2.957 33 W HA 0.786 5.446 4.660 0.000 0.000 0.336 33 W C 0.194 176.787 176.519 0.123 0.000 1.087 33 W CA 0.022 57.524 57.345 0.262 0.000 1.235 33 W CB 2.528 32.055 29.460 0.112 0.000 1.399 33 W HN 1.372 nan 8.180 nan 0.000 0.480 34 A N 1.607 124.687 122.820 0.433 0.000 2.602 34 A HA 0.853 5.173 4.320 0.000 0.000 0.290 34 A C -1.428 176.377 177.584 0.368 0.000 1.114 34 A CA -0.707 51.419 52.037 0.147 0.000 0.683 34 A CB 2.008 20.806 19.000 -0.337 0.000 1.281 34 A HN 0.390 nan 8.150 nan 0.000 0.416 35 S N -1.206 114.607 115.700 0.189 0.000 2.548 35 S HA 0.578 5.048 4.470 0.000 0.000 0.286 35 S C -0.306 174.397 174.600 0.171 0.000 1.098 35 S CA -0.231 58.142 58.200 0.287 0.000 0.930 35 S CB 0.917 64.189 63.200 0.119 0.000 1.070 35 S HN 1.364 nan 8.310 nan 0.000 0.480 36 Y N 1.956 122.402 120.300 0.243 0.000 2.466 36 Y HA 0.621 5.171 4.550 0.000 0.000 0.272 36 Y C 1.249 177.155 175.900 0.010 0.000 1.169 36 Y CA 0.291 58.462 58.100 0.117 0.000 1.285 36 Y CB -0.019 38.437 38.460 -0.007 0.000 1.078 36 Y HN 0.771 nan 8.280 nan 0.000 0.523 37 G N -0.685 107.956 108.800 -0.265 0.000 4.205 37 G HA2 -0.048 3.912 3.960 0.000 0.000 0.200 37 G HA3 -0.048 3.912 3.960 0.000 0.000 0.200 37 G C -2.178 172.618 174.900 -0.174 0.000 1.190 37 G CA -0.388 44.612 45.100 -0.166 0.000 0.861 37 G HN 0.247 nan 8.290 nan 0.000 0.326 38 P HA 0.250 nan 4.420 nan 0.000 0.272 38 P C 1.018 178.277 177.300 -0.068 0.000 1.248 38 P CA 0.830 63.870 63.100 -0.100 0.000 0.799 38 P CB 0.531 32.229 31.700 -0.002 0.000 0.997 39 T N -1.254 113.260 114.554 -0.068 0.000 2.821 39 T HA -0.105 4.245 4.350 0.000 0.000 0.267 39 T C 0.809 175.411 174.700 -0.164 0.000 1.046 39 T CA 1.141 63.184 62.100 -0.095 0.000 1.139 39 T CB -0.411 68.408 68.868 -0.081 0.000 0.871 39 T HN 0.337 nan 8.240 nan 0.000 0.454 40 Q N 0.854 120.508 119.800 -0.243 0.000 2.584 40 Q HA 0.292 4.632 4.340 0.000 0.000 0.235 40 Q C -0.459 175.183 176.000 -0.596 0.000 1.079 40 Q CA 0.491 55.994 55.803 -0.500 0.000 0.977 40 Q CB 0.551 28.841 28.738 -0.746 0.000 1.293 40 Q HN 0.324 nan 8.270 nan 0.000 0.553 41 K N 0.034 120.018 120.400 -0.692 0.000 2.435 41 K HA 0.498 4.818 4.320 0.000 0.000 0.251 41 K C -1.278 175.129 176.600 -0.322 0.000 0.954 41 K CA -0.650 55.470 56.287 -0.278 0.000 0.820 41 K CB 1.813 34.300 32.500 -0.021 0.000 1.292 41 K HN 0.462 nan 8.250 nan 0.000 0.436 42 W N 0.038 121.611 121.300 0.456 0.000 2.902 42 W HA 0.414 5.074 4.660 0.000 0.000 0.346 42 W C 0.259 177.096 176.519 0.531 0.000 1.139 42 W CA -1.055 56.588 57.345 0.497 0.000 1.139 42 W CB 1.762 31.436 29.460 0.357 0.000 1.439 42 W HN 0.760 nan 8.180 nan 0.000 0.558 43 G N 0.908 109.985 108.800 0.462 0.000 2.535 43 G HA2 0.286 4.246 3.960 0.000 0.000 0.282 43 G HA3 0.286 4.246 3.960 0.000 0.000 0.282 43 G C -1.941 172.969 174.900 0.015 0.000 1.350 43 G CA -0.801 44.312 45.100 0.022 0.000 1.039 43 G HN 0.091 nan 8.290 nan 0.000 0.509 44 P HA -0.020 nan 4.420 nan 0.000 0.228 44 P C 1.236 178.372 177.300 -0.274 0.000 1.151 44 P CA 0.948 63.533 63.100 -0.858 0.000 0.770 44 P CB 0.203 31.348 31.700 -0.926 0.000 0.786 45 Q N -0.887 118.862 119.800 -0.086 0.000 2.444 45 Q HA 0.211 4.552 4.340 0.000 0.000 0.206 45 Q C 1.208 177.314 176.000 0.176 0.000 0.948 45 Q CA 0.285 56.116 55.803 0.047 0.000 0.946 45 Q CB -0.216 28.580 28.738 0.098 0.000 1.027 45 Q HN 0.170 nan 8.270 nan 0.000 0.513 46 G N 2.159 111.068 108.800 0.182 0.000 2.601 46 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 46 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 46 G C -0.739 174.176 174.900 0.025 0.000 1.289 46 G CA -0.076 45.106 45.100 0.138 0.000 0.920 46 G HN 0.371 nan 8.290 nan 0.000 0.571 47 D N 0.571 120.752 120.400 -0.364 0.000 2.427 47 D HA 0.360 5.000 4.640 0.000 0.000 0.226 47 D C 1.860 177.801 176.300 -0.599 0.000 1.076 47 D CA -0.325 53.284 54.000 -0.652 0.000 0.849 47 D CB 0.457 40.510 40.800 -1.246 0.000 1.052 47 D HN 0.631 nan 8.370 nan 0.000 0.515 48 R N 2.586 122.667 120.500 -0.698 0.000 2.285 48 R HA -0.002 4.338 4.340 0.000 0.000 0.213 48 R C 0.386 176.284 176.300 -0.671 0.000 1.068 48 R CA 0.843 56.144 56.100 -1.331 0.000 1.004 48 R CB -0.004 29.772 30.300 -0.873 0.000 0.873 48 R HN 0.364 nan 8.270 nan 0.000 0.467 49 E N 0.153 120.163 120.200 -0.317 0.000 2.474 49 E HA -0.007 4.343 4.350 0.000 0.000 0.195 49 E C -0.562 175.993 176.600 -0.076 0.000 1.039 49 E CA -0.091 56.230 56.400 -0.132 0.000 0.881 49 E CB 0.208 29.906 29.700 -0.003 0.000 0.970 49 E HN 0.325 nan 8.360 nan 0.000 0.486 50 H N 2.096 121.011 119.070 -0.259 0.000 2.517 50 H HA 0.167 4.723 4.556 0.000 0.000 0.317 50 H C -2.178 173.046 175.328 -0.174 0.000 1.080 50 H CA -2.442 53.473 56.048 -0.221 0.000 1.301 50 H CB 0.747 30.276 29.762 -0.389 0.000 1.425 50 H HN -0.120 nan 8.280 nan 0.000 0.471 51 P HA 0.022 nan 4.420 nan 0.000 0.271 51 P C -0.447 176.667 177.300 -0.309 0.000 1.216 51 P CA -0.295 62.604 63.100 -0.335 0.000 0.776 51 P CB 0.836 32.365 31.700 -0.284 0.000 0.881 52 D N 2.215 122.545 120.400 -0.117 0.000 2.342 52 D HA 0.004 4.644 4.640 0.000 0.000 0.260 52 D C 0.078 176.354 176.300 -0.040 0.000 1.278 52 D CA 0.326 54.304 54.000 -0.036 0.000 0.910 52 D CB 0.284 41.120 40.800 0.060 0.000 1.079 52 D HN 0.249 nan 8.370 nan 0.000 0.496 53 Q N 2.219 121.992 119.800 -0.044 0.000 2.206 53 Q HA 0.393 4.733 4.340 0.000 0.000 0.265 53 Q C 0.529 176.549 176.000 0.034 0.000 0.866 53 Q CA -0.384 55.408 55.803 -0.018 0.000 1.073 53 Q CB 0.930 29.645 28.738 -0.039 0.000 1.165 53 Q HN 0.654 nan 8.270 nan 0.000 0.465 54 G N 0.994 109.850 108.800 0.093 0.000 2.455 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.169 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.169 54 G C -0.301 174.620 174.900 0.034 0.000 1.074 54 G CA -0.670 44.513 45.100 0.139 0.000 0.796 54 G HN 0.246 nan 8.290 nan 0.000 0.489 55 L N 0.277 121.473 121.223 -0.045 0.000 2.464 55 L HA 0.389 4.729 4.340 0.000 0.000 0.264 55 L C 2.520 179.228 176.870 -0.271 0.000 1.199 55 L CA -0.208 54.546 54.840 -0.144 0.000 0.818 55 L CB 0.418 42.385 42.059 -0.154 0.000 1.102 55 L HN 0.391 nan 8.230 nan 0.000 0.473 56 I N -1.311 119.173 120.570 -0.143 0.000 2.454 56 I HA -0.119 4.051 4.170 0.000 0.000 0.254 56 I C 0.895 176.873 176.117 -0.232 0.000 1.156 56 I CA 0.884 62.104 61.300 -0.132 0.000 1.433 56 I CB -0.143 37.855 38.000 -0.003 0.000 1.082 56 I HN 0.439 nan 8.210 nan 0.000 0.432 57 C N 2.365 121.513 119.300 -0.254 0.000 2.321 57 C HA 0.432 4.892 4.460 0.000 0.000 0.323 57 C C 1.432 176.264 174.990 -0.263 0.000 1.191 57 C CA -0.618 58.258 59.018 -0.238 0.000 1.455 57 C CB -0.021 27.635 27.740 -0.140 0.000 2.083 57 C HN 0.392 nan 8.230 nan 0.000 0.442 58 H N 1.443 120.481 119.070 -0.053 0.000 2.546 58 H HA 0.023 4.579 4.556 0.000 0.000 0.277 58 H C 0.768 176.041 175.328 -0.091 0.000 1.004 58 H CA 0.931 56.942 56.048 -0.061 0.000 1.231 58 H CB 0.270 30.005 29.762 -0.044 0.000 1.382 58 H HN 0.705 nan 8.280 nan 0.000 0.580 59 D N 0.270 120.656 120.400 -0.024 0.000 2.342 59 D HA 0.304 4.944 4.640 0.000 0.000 0.221 59 D C 0.449 176.633 176.300 -0.194 0.000 1.101 59 D CA 0.129 54.076 54.000 -0.088 0.000 0.837 59 D CB 0.625 41.389 40.800 -0.061 0.000 0.938 59 D HN 0.254 nan 8.370 nan 0.000 0.508 60 A N -0.122 122.570 122.820 -0.214 0.000 2.556 60 A HA 0.568 4.888 4.320 0.000 0.000 0.294 60 A C -0.837 176.602 177.584 -0.242 0.000 1.091 60 A CA -0.659 51.193 52.037 -0.307 0.000 0.704 60 A CB 1.065 19.942 19.000 -0.206 0.000 1.300 60 A HN -0.131 nan 8.150 nan 0.000 0.406 61 F N 0.093 119.974 119.950 -0.114 0.000 2.444 61 F HA 0.343 4.870 4.527 0.000 0.000 0.331 61 F C 1.412 177.072 175.800 -0.233 0.000 1.167 61 F CA -0.824 57.085 58.000 -0.152 0.000 1.262 61 F CB 0.369 39.285 39.000 -0.138 0.000 1.196 61 F HN 0.608 nan 8.300 nan 0.000 0.583 62 C N 2.572 121.821 119.300 -0.085 0.000 2.596 62 C HA 0.387 4.847 4.460 0.000 0.000 0.414 62 C C 1.366 176.093 174.990 -0.439 0.000 1.396 62 C CA 0.972 59.777 59.018 -0.355 0.000 1.698 62 C CB -1.289 26.131 27.740 -0.533 0.000 2.572 62 C HN 1.177 nan 8.230 nan 0.000 0.604 63 G N 3.990 112.457 108.800 -0.555 0.000 2.176 63 G HA2 0.003 3.963 3.960 0.000 0.000 0.253 63 G HA3 0.003 3.963 3.960 0.000 0.000 0.253 63 G C 0.254 174.987 174.900 -0.279 0.000 0.979 63 G CA 0.264 45.006 45.100 -0.597 0.000 0.641 63 G HN 1.736 nan 8.290 nan 0.000 0.530 64 A N -0.245 122.455 122.820 -0.200 0.000 2.332 64 A HA 0.731 5.051 4.320 0.000 0.000 0.258 64 A C 0.363 177.937 177.584 -0.018 0.000 1.087 64 A CA 0.105 52.107 52.037 -0.058 0.000 0.802 64 A CB 0.768 19.725 19.000 -0.072 0.000 1.042 64 A HN 1.467 nan 8.150 nan 0.000 0.489 65 L N 2.682 123.926 121.223 0.035 0.000 2.331 65 L HA 0.538 4.879 4.340 0.000 0.000 0.278 65 L C 0.100 176.960 176.870 -0.017 0.000 1.106 65 L CA 0.322 55.224 54.840 0.103 0.000 0.824 65 L CB 0.932 43.008 42.059 0.028 0.000 1.142 65 L HN 0.796 nan 8.230 nan 0.000 0.443 66 V N 3.427 123.342 119.914 0.002 0.000 3.158 66 V HA 0.774 4.894 4.120 0.000 0.000 0.311 66 V C -0.446 175.615 176.094 -0.056 0.000 1.181 66 V CA -0.828 61.437 62.300 -0.058 0.000 1.054 66 V CB 1.933 33.718 31.823 -0.064 0.000 1.085 66 V HN 1.016 nan 8.190 nan 0.000 0.446 67 M N 0.373 119.914 119.600 -0.098 0.000 2.664 67 M HA 0.768 5.248 4.480 0.000 0.000 0.279 67 M C -1.425 174.822 176.300 -0.089 0.000 1.275 67 M CA -0.835 54.405 55.300 -0.100 0.000 0.829 67 M CB 2.645 35.153 32.600 -0.153 0.000 1.727 67 M HN 0.618 nan 8.290 nan 0.000 0.459 68 K N 1.079 121.432 120.400 -0.077 0.000 2.328 68 K HA 0.764 5.084 4.320 0.000 0.000 0.246 68 K C -1.522 175.043 176.600 -0.058 0.000 0.955 68 K CA -0.580 55.672 56.287 -0.059 0.000 0.817 68 K CB 2.949 35.423 32.500 -0.044 0.000 1.208 68 K HN 0.649 nan 8.250 nan 0.000 0.432 69 I N 2.574 123.123 120.570 -0.035 0.000 2.411 69 I HA 0.236 4.407 4.170 0.000 0.000 0.284 69 I C 0.826 176.947 176.117 0.007 0.000 1.012 69 I CA -0.147 61.146 61.300 -0.011 0.000 1.119 69 I CB 1.193 39.186 38.000 -0.011 0.000 1.261 69 I HN 0.980 nan 8.210 nan 0.000 0.448 70 G N 6.421 115.225 108.800 0.008 0.000 2.629 70 G HA2 -0.344 3.616 3.960 0.000 0.000 0.313 70 G HA3 -0.344 3.616 3.960 0.000 0.000 0.313 70 G C 0.510 175.409 174.900 -0.001 0.000 1.217 70 G CA 0.349 45.454 45.100 0.009 0.000 0.994 70 G HN 0.628 nan 8.290 nan 0.000 0.549 71 N N 1.896 120.599 118.700 0.004 0.000 2.378 71 N HA 0.334 5.074 4.740 0.000 0.000 0.243 71 N C 0.787 176.297 175.510 -0.000 0.000 1.137 71 N CA 0.823 53.873 53.050 -0.000 0.000 0.862 71 N CB 0.450 38.938 38.487 0.003 0.000 1.116 71 N HN 0.875 nan 8.380 nan 0.000 0.499 72 S N -1.490 114.209 115.700 -0.002 0.000 2.645 72 S HA 0.644 5.114 4.470 0.000 0.000 0.266 72 S C 0.992 175.588 174.600 -0.007 0.000 1.258 72 S CA -0.659 57.540 58.200 -0.001 0.000 0.990 72 S CB 1.502 64.702 63.200 0.001 0.000 0.967 72 S HN 0.149 nan 8.310 nan 0.000 0.556 73 G N 0.495 109.292 108.800 -0.004 0.000 2.611 73 G HA2 0.446 4.406 3.960 0.000 0.000 0.273 73 G HA3 0.446 4.406 3.960 0.000 0.000 0.273 73 G C 0.173 175.061 174.900 -0.021 0.000 1.305 73 G CA -0.227 44.867 45.100 -0.010 0.000 1.010 73 G HN 1.123 nan 8.290 nan 0.000 0.509 74 T N -1.788 112.746 114.554 -0.032 0.000 2.919 74 T HA 0.507 4.857 4.350 0.000 0.000 0.302 74 T C 0.031 174.701 174.700 -0.049 0.000 1.031 74 T CA -0.161 61.910 62.100 -0.048 0.000 1.127 74 T CB 0.803 69.633 68.868 -0.064 0.000 0.952 74 T HN 0.288 nan 8.240 nan 0.000 0.540 75 I N 3.616 124.142 120.570 -0.072 0.000 2.447 75 I HA 0.348 4.518 4.170 0.000 0.000 0.287 75 I C -2.488 173.547 176.117 -0.136 0.000 1.023 75 I CA -3.073 58.176 61.300 -0.085 0.000 1.083 75 I CB 2.382 40.325 38.000 -0.095 0.000 1.245 75 I HN 0.406 nan 8.210 nan 0.000 0.434 76 P HA 0.030 nan 4.420 nan 0.000 0.264 76 P C 0.389 177.564 177.300 -0.209 0.000 1.193 76 P CA 0.090 63.099 63.100 -0.152 0.000 0.763 76 P CB 1.052 32.669 31.700 -0.139 0.000 0.810 77 V N 1.717 121.514 119.914 -0.195 0.000 3.013 77 V HA -0.006 4.114 4.120 0.000 0.000 0.238 77 V C 1.130 177.118 176.094 -0.176 0.000 1.161 77 V CA 0.510 62.678 62.300 -0.219 0.000 1.170 77 V CB -0.858 30.852 31.823 -0.188 0.000 0.917 77 V HN 0.624 nan 8.190 nan 0.000 0.478 78 N N 0.772 119.376 118.700 -0.159 0.000 1.170 78 N HA -0.301 4.439 4.740 0.000 0.000 0.121 78 N C 1.524 176.915 175.510 -0.199 0.000 0.786 78 N CA 2.817 55.769 53.050 -0.163 0.000 0.876 78 N CB -1.374 37.036 38.487 -0.128 0.000 1.094 78 N HN 0.555 nan 8.380 nan 0.000 0.586 79 T N -1.998 112.457 114.554 -0.166 0.000 2.995 79 T HA 0.380 4.730 4.350 0.000 0.000 0.269 79 T C 1.041 175.671 174.700 -0.118 0.000 1.091 79 T CA 1.663 63.664 62.100 -0.165 0.000 1.128 79 T CB -0.209 68.587 68.868 -0.121 0.000 0.891 79 T HN 1.180 nan 8.240 nan 0.000 0.492 80 G N -0.029 108.710 108.800 -0.101 0.000 2.359 80 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 80 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 80 G C -2.282 172.577 174.900 -0.069 0.000 1.300 80 G CA -1.070 43.986 45.100 -0.074 0.000 0.888 80 G HN 0.386 nan 8.290 nan 0.000 0.541 81 L N -0.443 120.754 121.223 -0.044 0.000 2.401 81 L HA 0.753 5.093 4.340 0.000 0.000 0.266 81 L C -1.287 175.690 176.870 0.179 0.000 0.991 81 L CA -0.799 54.035 54.840 -0.010 0.000 0.818 81 L CB 2.537 44.440 42.059 -0.259 0.000 1.321 81 L HN 0.546 nan 8.230 nan 0.000 0.413 82 F N 2.843 122.847 119.950 0.091 0.000 2.445 82 F HA 0.478 5.005 4.527 0.000 0.000 0.348 82 F C 0.365 176.252 175.800 0.145 0.000 1.125 82 F CA -0.581 57.476 58.000 0.096 0.000 0.983 82 F CB 0.654 39.691 39.000 0.061 0.000 1.198 82 F HN 0.467 nan 8.300 nan 0.000 0.436 83 R N 3.206 123.547 120.500 -0.265 0.000 3.251 83 R HA -0.273 4.067 4.340 0.000 0.000 0.249 83 R C -1.269 175.082 176.300 0.085 0.000 0.949 83 R CA 0.732 56.726 56.100 -0.177 0.000 0.645 83 R CB -1.521 28.544 30.300 -0.391 0.000 1.065 83 R HN 0.690 nan 8.270 nan 0.000 0.452 84 W N 0.774 122.060 121.300 -0.024 0.000 2.376 84 W HA 0.501 5.161 4.660 0.000 0.000 0.322 84 W C -0.388 176.159 176.519 0.046 0.000 1.160 84 W CA -0.501 56.853 57.345 0.014 0.000 1.218 84 W CB 1.096 30.562 29.460 0.010 0.000 1.205 84 W HN -0.038 nan 8.180 nan 0.000 0.559 85 V N 5.759 125.280 119.914 -0.656 0.000 2.604 85 V HA 0.665 4.786 4.120 0.000 0.000 0.305 85 V C 0.309 175.587 176.094 -1.361 0.000 1.043 85 V CA -1.194 60.749 62.300 -0.595 0.000 0.888 85 V CB 0.917 32.577 31.823 -0.272 0.000 0.995 85 V HN 0.773 nan 8.190 nan 0.000 0.429 86 A N 5.917 128.083 122.820 -1.090 0.000 2.351 86 A HA 0.719 5.039 4.320 0.000 0.000 0.257 86 A C -2.219 175.063 177.584 -0.503 0.000 1.087 86 A CA -1.060 50.324 52.037 -1.090 0.000 0.798 86 A CB -0.348 18.158 19.000 -0.825 0.000 1.033 86 A HN 0.717 nan 8.150 nan 0.000 0.488 87 P HA -0.036 nan 4.420 nan 0.000 0.269 87 P C 0.040 177.284 177.300 -0.095 0.000 1.211 87 P CA -0.292 62.714 63.100 -0.157 0.000 0.781 87 P CB 0.310 31.964 31.700 -0.076 0.000 0.877 88 N N 2.737 121.400 118.700 -0.062 0.000 2.458 88 N HA -0.106 4.634 4.740 0.000 0.000 0.258 88 N C 0.263 175.766 175.510 -0.011 0.000 1.219 88 N CA 0.411 53.444 53.050 -0.030 0.000 0.902 88 N CB -0.121 38.349 38.487 -0.027 0.000 1.076 88 N HN 0.395 nan 8.380 nan 0.000 0.455 89 N N 0.581 119.286 118.700 0.008 0.000 2.828 89 N HA -0.172 4.568 4.740 0.000 0.000 0.248 89 N C -1.073 174.454 175.510 0.028 0.000 1.044 89 N CA 0.459 53.520 53.050 0.018 0.000 0.851 89 N CB -1.005 37.486 38.487 0.008 0.000 1.136 89 N HN 0.238 nan 8.380 nan 0.000 0.572 90 V N 2.014 121.946 119.914 0.031 0.000 2.364 90 V HA 0.344 4.464 4.120 0.000 0.000 0.272 90 V C 0.535 176.699 176.094 0.116 0.000 1.036 90 V CA -0.037 62.284 62.300 0.034 0.000 0.880 90 V CB 1.490 33.303 31.823 -0.018 0.000 0.991 90 V HN 0.210 nan 8.190 nan 0.000 0.460 91 Q N 3.978 123.855 119.800 0.129 0.000 2.575 91 Q HA 0.832 5.172 4.340 0.000 0.000 0.290 91 Q C -0.285 175.795 176.000 0.132 0.000 0.963 91 Q CA -0.512 55.420 55.803 0.215 0.000 0.783 91 Q CB 2.623 31.457 28.738 0.160 0.000 1.467 91 Q HN 1.045 nan 8.270 nan 0.000 0.402 92 G N -0.109 108.775 108.800 0.140 0.000 2.331 92 G HA2 0.376 4.336 3.960 0.000 0.000 0.402 92 G HA3 0.376 4.336 3.960 0.000 0.000 0.402 92 G C -1.217 173.725 174.900 0.070 0.000 1.275 92 G CA -0.451 44.695 45.100 0.076 0.000 1.003 92 G HN 1.167 nan 8.290 nan 0.000 0.500 93 A N -0.432 122.401 122.820 0.022 0.000 2.477 93 A HA 0.601 4.921 4.320 0.000 0.000 0.246 93 A C 0.654 178.218 177.584 -0.032 0.000 1.078 93 A CA 0.109 52.139 52.037 -0.012 0.000 0.770 93 A CB -0.142 18.837 19.000 -0.035 0.000 1.011 93 A HN 1.030 nan 8.150 nan 0.000 0.494 94 I N 2.473 123.003 120.570 -0.067 0.000 2.352 94 I HA 0.185 4.355 4.170 0.000 0.000 0.290 94 I C 0.123 176.131 176.117 -0.181 0.000 1.036 94 I CA 0.237 61.472 61.300 -0.109 0.000 1.336 94 I CB 1.094 39.022 38.000 -0.119 0.000 1.407 94 I HN 0.544 nan 8.210 nan 0.000 0.497 95 T N 7.508 121.977 114.554 -0.142 0.000 2.779 95 T HA 0.528 4.878 4.350 0.000 0.000 0.280 95 T C -0.104 174.524 174.700 -0.120 0.000 0.987 95 T CA -0.534 61.480 62.100 -0.142 0.000 0.966 95 T CB 1.067 69.879 68.868 -0.093 0.000 0.933 95 T HN 0.272 nan 8.240 nan 0.000 0.442 96 L N 4.396 125.547 121.223 -0.121 0.000 2.312 96 L HA 0.655 4.995 4.340 0.000 0.000 0.281 96 L C -0.439 176.450 176.870 0.032 0.000 1.070 96 L CA -0.698 54.118 54.840 -0.041 0.000 0.805 96 L CB 0.745 42.798 42.059 -0.011 0.000 1.174 96 L HN 0.536 nan 8.230 nan 0.000 0.434 97 I N 1.742 122.357 120.570 0.075 0.000 2.656 97 I HA 0.235 4.405 4.170 0.000 0.000 0.292 97 I C -0.935 175.326 176.117 0.240 0.000 1.144 97 I CA -0.754 60.627 61.300 0.136 0.000 1.038 97 I CB 1.844 39.891 38.000 0.077 0.000 1.244 97 I HN 0.317 nan 8.210 nan 0.000 0.420 98 Y N 4.575 124.996 120.300 0.201 0.000 2.526 98 Y HA 0.130 4.680 4.550 0.000 0.000 0.330 98 Y C 0.573 176.605 175.900 0.221 0.000 1.156 98 Y CA 0.190 58.427 58.100 0.229 0.000 1.419 98 Y CB 0.450 39.033 38.460 0.204 0.000 1.250 98 Y HN 0.561 nan 8.280 nan 0.000 0.540 99 N N 5.058 123.626 118.700 -0.220 0.000 2.402 99 N HA 0.114 4.854 4.740 0.000 0.000 0.252 99 N C -1.406 173.921 175.510 -0.306 0.000 1.118 99 N CA 0.188 53.125 53.050 -0.188 0.000 0.945 99 N CB 0.042 38.404 38.487 -0.208 0.000 1.147 99 N HN 0.695 nan 8.380 nan 0.000 0.495 100 D N 1.168 121.461 120.400 -0.179 0.000 2.652 100 D HA 0.363 5.003 4.640 0.000 0.000 0.285 100 D C -0.936 175.287 176.300 -0.128 0.000 1.173 100 D CA -0.516 53.291 54.000 -0.321 0.000 0.981 100 D CB 1.774 42.115 40.800 -0.765 0.000 1.440 100 D HN 0.056 nan 8.370 nan 0.000 0.485 101 V N 2.503 122.355 119.914 -0.104 0.000 2.555 101 V HA 0.286 4.406 4.120 0.000 0.000 0.286 101 V C -1.902 174.275 176.094 0.139 0.000 1.044 101 V CA -1.100 61.210 62.300 0.017 0.000 1.026 101 V CB 0.914 32.747 31.823 0.018 0.000 0.981 101 V HN 0.463 nan 8.190 nan 0.000 0.480 102 P HA 0.186 nan 4.420 nan 0.000 0.267 102 P C 0.997 178.406 177.300 0.181 0.000 1.200 102 P CA 1.243 64.483 63.100 0.233 0.000 0.772 102 P CB 0.558 32.331 31.700 0.122 0.000 0.855 103 G N 1.732 110.652 108.800 0.200 0.000 2.205 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 103 G C 0.631 175.624 174.900 0.156 0.000 0.980 103 G CA 0.644 45.830 45.100 0.144 0.000 0.632 103 G HN 0.776 nan 8.290 nan 0.000 0.533 104 T N -3.175 111.493 114.554 0.191 0.000 3.182 104 T HA 0.470 4.820 4.350 0.000 0.000 0.277 104 T C 1.342 176.086 174.700 0.073 0.000 1.013 104 T CA 0.455 62.617 62.100 0.102 0.000 0.900 104 T CB -0.052 68.842 68.868 0.045 0.000 1.098 104 T HN 0.248 nan 8.240 nan 0.000 0.543 105 Y N 1.524 121.865 120.300 0.070 0.000 2.519 105 Y HA 0.320 4.870 4.550 0.000 0.000 0.287 105 Y C 2.575 178.496 175.900 0.036 0.000 1.128 105 Y CA 0.474 58.616 58.100 0.069 0.000 1.282 105 Y CB -0.430 38.065 38.460 0.059 0.000 1.027 105 Y HN 0.438 nan 8.280 nan 0.000 0.551 106 G N 0.878 109.778 108.800 0.166 0.000 2.450 106 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 106 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 106 G C 1.347 176.277 174.900 0.051 0.000 1.130 106 G CA 1.238 46.393 45.100 0.092 0.000 0.760 106 G HN 0.481 nan 8.290 nan 0.000 0.557 107 N N 0.539 119.264 118.700 0.041 0.000 2.268 107 N HA 0.044 4.784 4.740 0.000 0.000 0.204 107 N C -0.185 175.319 175.510 -0.010 0.000 1.124 107 N CA -0.390 52.668 53.050 0.013 0.000 0.838 107 N CB -0.335 38.160 38.487 0.013 0.000 0.994 107 N HN 0.032 nan 8.380 nan 0.000 0.489 108 N N 0.629 119.320 118.700 -0.014 0.000 2.503 108 N HA 0.246 4.987 4.740 0.000 0.000 0.267 108 N C -0.141 175.306 175.510 -0.104 0.000 1.214 108 N CA -0.118 52.888 53.050 -0.073 0.000 0.959 108 N CB 1.319 39.733 38.487 -0.122 0.000 1.142 108 N HN 0.419 nan 8.380 nan 0.000 0.455 109 S N -1.351 114.263 115.700 -0.143 0.000 2.651 109 S HA 0.892 5.362 4.470 0.000 0.000 0.279 109 S C 0.190 174.686 174.600 -0.174 0.000 1.148 109 S CA -0.239 57.884 58.200 -0.129 0.000 0.837 109 S CB 1.525 64.680 63.200 -0.074 0.000 1.138 109 S HN 0.922 nan 8.310 nan 0.000 0.478 110 G N 0.475 109.198 108.800 -0.127 0.000 2.741 110 G HA2 0.317 4.277 3.960 0.000 0.000 0.222 110 G HA3 0.317 4.277 3.960 0.000 0.000 0.222 110 G C -0.225 174.542 174.900 -0.222 0.000 1.364 110 G CA 0.097 45.126 45.100 -0.118 0.000 0.866 110 G HN 2.414 nan 8.290 nan 0.000 0.555 111 S N -1.689 113.881 115.700 -0.217 0.000 2.611 111 S HA 0.788 5.258 4.470 0.000 0.000 0.268 111 S C -1.235 173.230 174.600 -0.225 0.000 1.156 111 S CA -0.868 57.171 58.200 -0.267 0.000 0.817 111 S CB 1.842 64.990 63.200 -0.086 0.000 1.122 111 S HN 1.425 nan 8.310 nan 0.000 0.466 112 F N 1.234 121.238 119.950 0.090 0.000 2.480 112 F HA 0.730 5.258 4.527 0.000 0.000 0.329 112 F C 0.842 176.685 175.800 0.072 0.000 1.091 112 F CA -1.066 56.980 58.000 0.077 0.000 0.972 112 F CB 2.006 41.066 39.000 0.099 0.000 1.150 112 F HN 0.669 nan 8.300 nan 0.000 0.467 113 S N 2.231 118.080 115.700 0.249 0.000 2.452 113 S HA 0.685 5.155 4.470 0.000 0.000 0.284 113 S C -0.947 173.730 174.600 0.129 0.000 1.171 113 S CA -0.405 57.874 58.200 0.132 0.000 1.064 113 S CB 0.084 63.327 63.200 0.072 0.000 0.967 113 S HN 0.388 nan 8.310 nan 0.000 0.484 114 V N 6.532 126.532 119.914 0.144 0.000 2.588 114 V HA 0.502 4.622 4.120 0.000 0.000 0.304 114 V C -0.256 175.938 176.094 0.167 0.000 1.042 114 V CA -1.108 61.309 62.300 0.195 0.000 0.877 114 V CB 1.962 33.985 31.823 0.333 0.000 0.996 114 V HN 0.801 nan 8.190 nan 0.000 0.425 115 N N 4.163 122.942 118.700 0.132 0.000 2.399 115 N HA 0.680 5.420 4.740 0.000 0.000 0.295 115 N C -1.144 174.481 175.510 0.192 0.000 1.048 115 N CA -0.342 52.786 53.050 0.131 0.000 0.886 115 N CB 2.583 41.108 38.487 0.064 0.000 1.185 115 N HN 0.558 nan 8.380 nan 0.000 0.487 116 I N 0.589 121.315 120.570 0.260 0.000 2.466 116 I HA 0.462 4.632 4.170 0.000 0.000 0.289 116 I C 0.419 176.636 176.117 0.166 0.000 1.026 116 I CA -0.866 60.555 61.300 0.201 0.000 1.078 116 I CB 2.227 40.353 38.000 0.210 0.000 1.249 116 I HN 0.373 nan 8.210 nan 0.000 0.429 117 G N 4.532 113.400 108.800 0.113 0.000 2.533 117 G HA2 0.570 4.530 3.960 0.000 0.000 0.304 117 G HA3 0.570 4.530 3.960 0.000 0.000 0.304 117 G C -1.194 173.751 174.900 0.076 0.000 1.263 117 G CA -0.728 44.424 45.100 0.087 0.000 0.964 117 G HN 0.459 nan 8.290 nan 0.000 0.479 118 K N 1.348 121.783 120.400 0.058 0.000 2.201 118 K HA 0.287 4.607 4.320 0.000 0.000 0.278 118 K C -0.750 175.857 176.600 0.013 0.000 1.027 118 K CA -0.626 55.684 56.287 0.039 0.000 0.909 118 K CB 1.449 33.958 32.500 0.016 0.000 1.062 118 K HN 0.438 nan 8.250 nan 0.000 0.465 119 D N 2.009 122.409 120.400 -0.001 0.000 2.423 119 D HA 0.059 4.699 4.640 0.000 0.000 0.255 119 D C 0.192 176.475 176.300 -0.027 0.000 1.174 119 D CA -0.317 53.666 54.000 -0.028 0.000 1.008 119 D CB 0.782 41.545 40.800 -0.062 0.000 1.101 119 D HN 0.316 nan 8.370 nan 0.000 0.516 120 Q N 0.005 119.786 119.800 -0.032 0.000 2.349 120 Q HA 0.282 4.622 4.340 0.000 0.000 0.287 120 Q C 0.036 176.017 176.000 -0.032 0.000 1.044 120 Q CA 0.411 56.197 55.803 -0.028 0.000 0.918 120 Q CB 0.688 29.411 28.738 -0.025 0.000 1.242 120 Q HN 0.484 nan 8.270 nan 0.000 0.405 121 S N 0.000 115.681 115.700 -0.032 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 121 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517