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 3k9x_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR GLP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.078 176.117 -0.065 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 17 V N 5.409 125.288 119.914 -0.057 0.000 2.432 17 V HA 0.788 4.908 4.120 0.001 0.000 0.271 17 V C 1.026 177.085 176.094 -0.058 0.000 1.046 17 V CA 0.953 63.197 62.300 -0.093 0.000 0.945 17 V CB 0.500 32.292 31.823 -0.050 0.000 0.992 17 V HN 1.190 nan 8.190 nan 0.000 0.471 18 G N 3.985 112.740 108.800 -0.074 0.000 2.499 18 G HA2 0.297 4.257 3.960 0.001 0.000 0.232 18 G HA3 0.297 4.257 3.960 0.001 0.000 0.232 18 G C 0.609 175.487 174.900 -0.036 0.000 1.251 18 G CA -0.322 44.757 45.100 -0.035 0.000 0.917 18 G HN 2.211 nan 8.290 nan 0.000 0.580 19 G N -1.177 107.611 108.800 -0.020 0.000 2.578 19 G HA2 0.192 4.153 3.960 0.001 0.000 0.284 19 G HA3 0.192 4.153 3.960 0.001 0.000 0.284 19 G C 0.012 174.893 174.900 -0.032 0.000 1.283 19 G CA 1.897 46.983 45.100 -0.024 0.000 0.944 19 G HN 1.865 nan 8.290 nan 0.000 0.558 20 Q N -0.753 119.022 119.800 -0.042 0.000 2.511 20 Q HA 0.531 4.871 4.340 0.001 0.000 0.289 20 Q C -0.851 175.110 176.000 -0.065 0.000 1.021 20 Q CA -0.850 54.926 55.803 -0.044 0.000 0.785 20 Q CB 1.924 30.640 28.738 -0.036 0.000 1.472 20 Q HN 0.696 nan 8.270 nan 0.000 0.411 21 E N 0.370 120.531 120.200 -0.065 0.000 2.392 21 E HA 0.120 4.470 4.350 0.001 0.000 0.264 21 E C -0.679 175.861 176.600 -0.099 0.000 1.024 21 E CA -0.238 56.109 56.400 -0.088 0.000 0.903 21 E CB 0.589 30.247 29.700 -0.070 0.000 0.963 21 E HN 0.391 nan 8.360 nan 0.000 0.432 22 c N 3.728 122.246 118.600 -0.137 0.000 2.648 22 c HA 0.065 4.635 4.570 0.001 0.000 0.419 22 c C 0.692 174.711 174.090 -0.119 0.000 1.352 22 c CA -0.455 55.786 56.329 -0.146 0.000 1.816 22 c CB -0.818 41.572 42.510 -0.200 0.000 2.598 22 c HN 0.587 nan 8.230 nan 0.000 0.598 23 K N 1.591 121.927 120.400 -0.106 0.000 2.120 23 K HA 0.206 4.527 4.320 0.001 0.000 0.245 23 K C 0.201 176.738 176.600 -0.104 0.000 1.024 23 K CA -0.216 56.019 56.287 -0.087 0.000 0.906 23 K CB 0.221 32.679 32.500 -0.070 0.000 1.051 23 K HN 0.557 nan 8.250 nan 0.000 0.491 24 D N 0.190 120.541 120.400 -0.081 0.000 2.487 24 D HA 0.142 4.782 4.640 0.001 0.000 0.243 24 D C 1.052 177.288 176.300 -0.107 0.000 1.154 24 D CA 1.849 55.800 54.000 -0.083 0.000 0.876 24 D CB 0.363 41.130 40.800 -0.056 0.000 1.161 24 D HN 0.613 nan 8.370 nan 0.000 0.478 25 G N 3.524 112.240 108.800 -0.140 0.000 2.234 25 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 25 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 25 G C 1.050 175.790 174.900 -0.266 0.000 0.987 25 G CA 0.573 45.567 45.100 -0.177 0.000 0.625 25 G HN 0.579 nan 8.290 nan 0.000 0.532 26 E N -0.865 119.179 120.200 -0.260 0.000 2.158 26 E HA 0.071 4.421 4.350 0.001 0.000 0.191 26 E C 0.680 176.981 176.600 -0.499 0.000 0.982 26 E CA 1.167 57.386 56.400 -0.301 0.000 0.823 26 E CB -0.031 29.546 29.700 -0.204 0.000 0.766 26 E HN 0.543 nan 8.360 nan 0.000 0.468 27 c N 1.575 119.849 118.600 -0.543 0.000 3.276 27 c HA 0.290 4.860 4.570 0.001 0.000 0.226 27 c C -1.825 171.714 174.090 -0.919 0.000 1.502 27 c CA -1.088 54.788 56.329 -0.755 0.000 1.488 27 c CB 0.179 42.441 42.510 -0.414 0.000 2.014 27 c HN 0.326 nan 8.230 nan 0.000 0.492 28 P HA -0.025 nan 4.420 nan 0.000 0.231 28 P C 0.871 177.892 177.300 -0.465 0.000 1.168 28 P CA 0.943 63.638 63.100 -0.675 0.000 0.779 28 P CB -0.038 31.320 31.700 -0.571 0.000 0.844 29 W N -0.531 120.719 121.300 -0.084 0.000 3.180 29 W HA 0.339 5.000 4.660 0.002 0.000 0.254 29 W C 0.598 177.112 176.519 -0.009 0.000 1.318 29 W CA -0.622 56.694 57.345 -0.049 0.000 1.608 29 W CB -1.628 27.799 29.460 -0.056 0.000 1.124 29 W HN -0.110 nan 8.180 nan 0.000 0.694 30 Q N 2.445 122.248 119.800 0.005 0.000 2.311 30 Q HA 0.418 4.759 4.340 0.001 0.000 0.272 30 Q C -0.304 175.763 176.000 0.111 0.000 1.012 30 Q CA 0.406 56.255 55.803 0.075 0.000 0.891 30 Q CB 0.852 29.576 28.738 -0.024 0.000 1.201 30 Q HN 0.263 nan 8.270 nan 0.000 0.391 31 A N 3.866 126.765 122.820 0.132 0.000 2.384 31 A HA 0.782 5.102 4.320 0.001 0.000 0.312 31 A C -1.801 175.845 177.584 0.104 0.000 1.113 31 A CA -0.755 51.349 52.037 0.113 0.000 0.779 31 A CB 1.349 20.406 19.000 0.094 0.000 1.307 31 A HN 0.684 nan 8.150 nan 0.000 0.436 32 L N 1.338 122.593 121.223 0.053 0.000 2.381 32 L HA 0.578 4.919 4.340 0.001 0.000 0.274 32 L C -1.272 175.528 176.870 -0.118 0.000 0.988 32 L CA -0.277 54.536 54.840 -0.044 0.000 0.824 32 L CB 1.512 43.481 42.059 -0.150 0.000 1.263 32 L HN 0.628 nan 8.230 nan 0.000 0.410 33 L N 6.529 127.577 121.223 -0.291 0.000 2.281 33 L HA 0.480 4.820 4.340 0.001 0.000 0.285 33 L C -0.195 176.472 176.870 -0.339 0.000 1.074 33 L CA -0.489 54.114 54.840 -0.396 0.000 0.817 33 L CB 0.890 42.388 42.059 -0.935 0.000 1.168 33 L HN 0.636 nan 8.230 nan 0.000 0.434 34 I N 0.549 121.169 120.570 0.084 0.000 2.474 34 I HA 0.495 4.665 4.170 0.001 0.000 0.294 34 I C -0.194 176.190 176.117 0.445 0.000 1.005 34 I CA -0.882 60.554 61.300 0.226 0.000 1.113 34 I CB 1.736 39.790 38.000 0.090 0.000 1.289 34 I HN 0.520 nan 8.210 nan 0.000 0.436 35 N N 3.538 122.491 118.700 0.421 0.000 2.374 35 N HA 0.148 4.889 4.740 0.001 0.000 0.284 35 N C 0.349 175.937 175.510 0.130 0.000 1.280 35 N CA -0.346 52.843 53.050 0.231 0.000 0.963 35 N CB 0.208 38.690 38.487 -0.009 0.000 1.141 35 N HN 0.720 nan 8.380 nan 0.000 0.565 36 E N -0.889 119.350 120.200 0.064 0.000 2.265 36 E HA -0.129 4.222 4.350 0.001 0.000 0.196 36 E C 0.200 176.818 176.600 0.030 0.000 0.996 36 E CA 0.885 57.309 56.400 0.039 0.000 0.832 36 E CB -0.073 29.635 29.700 0.013 0.000 0.756 36 E HN 0.624 nan 8.360 nan 0.000 0.491 37 E N 0.337 120.556 120.200 0.032 0.000 2.403 37 E HA 0.053 4.404 4.350 0.001 0.000 0.188 37 E C -0.330 176.290 176.600 0.034 0.000 1.056 37 E CA -0.174 56.242 56.400 0.026 0.000 0.892 37 E CB 0.047 29.759 29.700 0.020 0.000 1.049 37 E HN 0.187 nan 8.360 nan 0.000 0.465 38 N N 0.265 118.994 118.700 0.049 0.000 2.741 38 N HA -0.199 4.541 4.740 0.001 0.000 0.250 38 N C -0.486 175.048 175.510 0.040 0.000 1.115 38 N CA 1.197 54.273 53.050 0.043 0.000 0.724 38 N CB -1.271 37.227 38.487 0.019 0.000 1.090 38 N HN 0.532 nan 8.380 nan 0.000 0.558 39 E N 0.382 120.626 120.200 0.073 0.000 2.191 39 E HA 0.677 5.027 4.350 0.001 0.000 0.278 39 E C 0.754 177.427 176.600 0.123 0.000 0.972 39 E CA -0.348 56.094 56.400 0.069 0.000 0.804 39 E CB 0.904 30.651 29.700 0.078 0.000 1.110 39 E HN 0.443 nan 8.360 nan 0.000 0.394 40 G N 0.144 108.956 108.800 0.020 0.000 2.398 40 G HA2 0.424 4.384 3.960 0.001 0.000 0.246 40 G HA3 0.424 4.384 3.960 0.001 0.000 0.246 40 G C 0.231 175.180 174.900 0.080 0.000 1.289 40 G CA 0.342 45.419 45.100 -0.039 0.000 0.869 40 G HN 1.170 nan 8.290 nan 0.000 0.543 41 F N -0.993 118.937 119.950 -0.032 0.000 2.856 41 F HA 0.601 5.128 4.527 0.001 0.000 0.338 41 F C 0.059 175.848 175.800 -0.018 0.000 1.100 41 F CA -1.407 56.585 58.000 -0.013 0.000 1.150 41 F CB -0.016 38.974 39.000 -0.017 0.000 1.101 41 F HN 0.515 nan 8.300 nan 0.000 0.548 42 c N 0.247 118.480 118.600 -0.610 0.000 3.292 42 c HA 0.731 5.301 4.570 0.001 0.000 0.338 42 c C 0.576 174.467 174.090 -0.332 0.000 1.323 42 c CA -0.538 55.535 56.329 -0.426 0.000 1.232 42 c CB 1.160 43.301 42.510 -0.615 0.000 1.517 42 c HN 0.718 nan 8.230 nan 0.000 0.470 43 G N -0.023 108.686 108.800 -0.152 0.000 2.753 43 G HA2 0.860 4.820 3.960 0.001 0.000 0.285 43 G HA3 0.860 4.820 3.960 0.001 0.000 0.285 43 G C -0.281 174.577 174.900 -0.070 0.000 1.344 43 G CA 0.147 45.212 45.100 -0.057 0.000 1.050 43 G HN 1.424 nan 8.290 nan 0.000 0.532 44 G N -2.301 106.508 108.800 0.015 0.000 2.645 44 G HA2 0.556 4.516 3.960 0.001 0.000 0.292 44 G HA3 0.556 4.516 3.960 0.001 0.000 0.292 44 G C -1.416 173.551 174.900 0.111 0.000 1.415 44 G CA -0.355 44.771 45.100 0.045 0.000 0.785 44 G HN 0.667 nan 8.290 nan 0.000 0.483 45 T N 1.011 115.646 114.554 0.135 0.000 2.824 45 T HA 0.461 4.811 4.350 0.001 0.000 0.282 45 T C 0.265 175.074 174.700 0.181 0.000 0.993 45 T CA -0.227 61.981 62.100 0.180 0.000 0.967 45 T CB 1.243 70.208 68.868 0.161 0.000 0.960 45 T HN 0.437 nan 8.240 nan 0.000 0.441 46 I N 4.012 124.709 120.570 0.211 0.000 2.587 46 I HA 0.064 4.234 4.170 0.001 0.000 0.284 46 I C 1.062 177.292 176.117 0.189 0.000 1.134 46 I CA 0.113 61.533 61.300 0.201 0.000 1.410 46 I CB 0.426 38.550 38.000 0.208 0.000 1.392 46 I HN 0.598 nan 8.210 nan 0.000 0.545 47 L N 5.043 126.389 121.223 0.205 0.000 2.425 47 L HA 0.146 4.486 4.340 0.001 0.000 0.215 47 L C 0.866 177.875 176.870 0.232 0.000 1.065 47 L CA 0.335 55.291 54.840 0.192 0.000 0.842 47 L CB -0.013 42.171 42.059 0.208 0.000 1.033 47 L HN 0.840 nan 8.230 nan 0.000 0.474 48 S N -2.463 113.427 115.700 0.316 0.000 2.683 48 S HA 0.197 4.667 4.470 0.001 0.000 0.269 48 S C 0.107 174.920 174.600 0.355 0.000 1.165 48 S CA -0.705 57.737 58.200 0.403 0.000 0.840 48 S CB 1.271 64.698 63.200 0.379 0.000 1.169 48 S HN -0.036 nan 8.310 nan 0.000 0.490 49 E N 0.205 120.503 120.200 0.163 0.000 2.160 49 E HA 0.066 4.416 4.350 0.001 0.000 0.195 49 E C 0.638 176.942 176.600 -0.495 0.000 0.991 49 E CA 1.855 58.038 56.400 -0.363 0.000 0.810 49 E CB -0.348 29.015 29.700 -0.562 0.000 0.742 49 E HN 0.584 nan 8.360 nan 0.000 0.466 50 F N -2.184 117.690 119.950 -0.126 0.000 2.724 50 F HA 0.232 4.760 4.527 0.001 0.000 0.306 50 F C -0.141 175.358 175.800 -0.503 0.000 1.100 50 F CA -0.189 57.605 58.000 -0.344 0.000 1.255 50 F CB 0.606 39.312 39.000 -0.490 0.000 1.072 50 F HN -0.149 nan 8.300 nan 0.000 0.589 51 Y N 0.979 121.391 120.300 0.185 0.000 2.364 51 Y HA 0.535 5.086 4.550 0.001 0.000 0.340 51 Y C -0.113 175.860 175.900 0.121 0.000 0.975 51 Y CA -1.599 56.587 58.100 0.143 0.000 1.089 51 Y CB 1.215 39.751 38.460 0.127 0.000 1.192 51 Y HN -0.314 nan 8.280 nan 0.000 0.454 52 I N 4.553 125.279 120.570 0.259 0.000 2.474 52 I HA 0.294 4.464 4.170 0.001 0.000 0.294 52 I C -0.735 175.509 176.117 0.211 0.000 1.005 52 I CA -1.023 60.396 61.300 0.198 0.000 1.113 52 I CB 1.648 39.735 38.000 0.146 0.000 1.289 52 I HN 0.435 nan 8.210 nan 0.000 0.436 53 L N 5.369 126.701 121.223 0.182 0.000 2.289 53 L HA 0.688 5.029 4.340 0.001 0.000 0.285 53 L C 0.021 176.959 176.870 0.112 0.000 1.049 53 L CA 0.711 55.653 54.840 0.169 0.000 0.804 53 L CB 1.517 43.681 42.059 0.176 0.000 1.195 53 L HN 0.811 nan 8.230 nan 0.000 0.428 54 T N 2.974 117.574 114.554 0.077 0.000 2.647 54 T HA 0.802 5.153 4.350 0.001 0.000 0.295 54 T C -1.344 173.316 174.700 -0.066 0.000 1.126 54 T CA -0.091 62.003 62.100 -0.010 0.000 1.040 54 T CB 1.166 69.992 68.868 -0.070 0.000 1.472 54 T HN 0.856 nan 8.240 nan 0.000 0.500 55 A N 0.673 123.388 122.820 -0.174 0.000 2.309 55 A HA 0.719 5.039 4.320 0.001 0.000 0.298 55 A C 1.488 178.839 177.584 -0.388 0.000 1.165 55 A CA 0.249 52.126 52.037 -0.267 0.000 0.821 55 A CB 0.307 19.089 19.000 -0.363 0.000 1.102 55 A HN 1.189 nan 8.150 nan 0.000 0.500 56 A N 1.527 124.080 122.820 -0.444 0.000 1.908 56 A HA -0.208 4.113 4.320 0.001 0.000 0.218 56 A C 1.864 179.040 177.584 -0.681 0.000 1.181 56 A CA 1.981 53.666 52.037 -0.587 0.000 0.627 56 A CB -1.101 17.382 19.000 -0.862 0.000 0.818 56 A HN 1.121 nan 8.150 nan 0.000 0.445 57 H N -1.565 117.003 119.070 -0.837 0.000 2.489 57 H HA -0.109 4.447 4.556 0.000 0.000 0.293 57 H C 1.961 177.265 175.328 -0.040 0.000 1.066 57 H CA 1.497 57.241 56.048 -0.506 0.000 1.305 57 H CB -0.855 28.476 29.762 -0.718 0.000 1.386 57 H HN 0.429 nan 8.280 nan 0.000 0.551 58 c N 1.343 119.593 118.600 -0.584 0.000 2.435 58 c HA -0.027 4.543 4.570 0.001 0.000 0.279 58 c C 3.110 177.195 174.090 -0.007 0.000 1.321 58 c CA 0.359 56.554 56.329 -0.223 0.000 1.752 58 c CB -1.048 41.257 42.510 -0.341 0.000 1.959 58 c HN 0.515 nan 8.230 nan 0.000 0.500 59 L N -0.987 120.178 121.223 -0.095 0.000 2.187 59 L HA -0.171 4.169 4.340 0.001 0.000 0.213 59 L C 0.778 177.572 176.870 -0.126 0.000 1.100 59 L CA 1.422 56.202 54.840 -0.099 0.000 0.765 59 L CB -0.614 41.318 42.059 -0.212 0.000 0.904 59 L HN 0.433 nan 8.230 nan 0.000 0.437 60 Y N 0.730 121.040 120.300 0.018 0.000 2.903 60 Y HA 0.414 4.964 4.550 0.000 0.000 0.387 60 Y C 1.138 177.048 175.900 0.016 0.000 1.189 60 Y CA -0.922 57.208 58.100 0.049 0.000 1.856 60 Y CB -0.711 37.806 38.460 0.095 0.000 1.917 60 Y HN 0.030 nan 8.280 nan 0.000 0.448 61 A N 1.079 123.662 122.820 -0.395 0.000 2.610 61 A HA -0.217 4.104 4.320 0.001 0.000 0.250 61 A C 1.758 179.295 177.584 -0.077 0.000 0.978 61 A CA 0.499 52.290 52.037 -0.411 0.000 0.827 61 A CB 0.169 18.618 19.000 -0.918 0.000 0.867 61 A HN 0.838 nan 8.150 nan 0.000 0.495 62 K N 1.598 121.968 120.400 -0.050 0.000 2.063 62 K HA -0.112 4.209 4.320 0.001 0.000 0.208 62 K C 0.676 177.286 176.600 0.015 0.000 1.048 62 K CA 1.627 57.910 56.287 -0.006 0.000 0.928 62 K CB -0.014 32.476 32.500 -0.018 0.000 0.713 62 K HN 0.792 nan 8.250 nan 0.000 0.442 63 R N -0.707 119.811 120.500 0.030 0.000 2.725 63 R HA 0.349 4.689 4.340 0.001 0.000 0.277 63 R C -1.262 175.116 176.300 0.130 0.000 0.987 63 R CA -0.827 55.269 56.100 -0.007 0.000 0.901 63 R CB 1.712 31.986 30.300 -0.043 0.000 1.207 63 R HN 0.051 nan 8.270 nan 0.000 0.463 64 F N -1.248 118.738 119.950 0.061 0.000 2.662 64 F HA 0.672 5.199 4.527 0.000 0.000 0.312 64 F C -1.179 174.684 175.800 0.104 0.000 1.113 64 F CA -1.163 56.922 58.000 0.141 0.000 0.951 64 F CB 1.559 40.758 39.000 0.332 0.000 1.344 64 F HN 0.192 nan 8.300 nan 0.000 0.462 65 K N 0.607 121.217 120.400 0.350 0.000 2.372 65 K HA 0.824 5.144 4.320 0.001 0.000 0.251 65 K C -1.829 174.948 176.600 0.295 0.000 1.055 65 K CA -1.348 55.061 56.287 0.204 0.000 0.879 65 K CB 2.775 35.337 32.500 0.104 0.000 1.384 65 K HN 0.481 nan 8.250 nan 0.000 0.465 66 V N 1.558 121.597 119.914 0.207 0.000 2.444 66 V HA 0.387 4.507 4.120 0.001 0.000 0.294 66 V C -0.452 175.727 176.094 0.142 0.000 1.022 66 V CA -0.814 61.588 62.300 0.171 0.000 0.850 66 V CB 1.355 33.281 31.823 0.171 0.000 0.992 66 V HN 0.572 nan 8.190 nan 0.000 0.426 67 R N 3.406 123.957 120.500 0.084 0.000 2.368 67 R HA 0.784 5.124 4.340 0.001 0.000 0.302 67 R C -0.782 175.572 176.300 0.090 0.000 1.002 67 R CA -0.332 55.811 56.100 0.071 0.000 0.929 67 R CB 1.741 32.039 30.300 -0.003 0.000 1.073 67 R HN 0.703 nan 8.270 nan 0.000 0.464 68 V N 0.447 120.432 119.914 0.118 0.000 3.001 68 V HA 0.800 4.920 4.120 0.001 0.000 0.314 68 V C 0.508 176.656 176.094 0.089 0.000 1.099 68 V CA 0.014 62.379 62.300 0.107 0.000 0.989 68 V CB 1.610 33.498 31.823 0.108 0.000 1.040 68 V HN 0.939 nan 8.190 nan 0.000 0.434 69 G N 1.067 109.910 108.800 0.072 0.000 2.136 69 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 69 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 69 G C -0.250 174.682 174.900 0.055 0.000 0.989 69 G CA 0.448 45.577 45.100 0.048 0.000 0.682 69 G HN 1.212 nan 8.290 nan 0.000 0.522 70 D N -0.805 119.654 120.400 0.098 0.000 2.233 70 D HA 0.633 5.274 4.640 0.001 0.000 0.240 70 D C 1.339 177.782 176.300 0.239 0.000 1.074 70 D CA -0.781 53.299 54.000 0.134 0.000 0.838 70 D CB 0.772 41.629 40.800 0.095 0.000 1.124 70 D HN 0.211 nan 8.370 nan 0.000 0.475 71 R N 2.045 122.644 120.500 0.165 0.000 2.316 71 R HA 0.179 4.519 4.340 0.001 0.000 0.201 71 R C 0.039 176.460 176.300 0.202 0.000 0.888 71 R CA -0.187 55.989 56.100 0.128 0.000 1.041 71 R CB 0.497 30.805 30.300 0.015 0.000 1.115 71 R HN 0.236 nan 8.270 nan 0.000 0.559 72 N N 0.410 119.219 118.700 0.182 0.000 2.519 72 N HA 0.009 4.749 4.740 0.001 0.000 0.286 72 N C 0.087 175.654 175.510 0.096 0.000 1.079 72 N CA -0.089 53.050 53.050 0.148 0.000 0.878 72 N CB 1.857 40.388 38.487 0.073 0.000 1.375 72 N HN -0.016 nan 8.380 nan 0.000 0.514 73 T N -0.428 114.170 114.554 0.073 0.000 3.160 73 T HA 0.110 4.461 4.350 0.001 0.000 0.257 73 T C 0.507 175.195 174.700 -0.019 0.000 1.147 73 T CA 0.800 62.870 62.100 -0.049 0.000 1.064 73 T CB -0.048 68.725 68.868 -0.158 0.000 0.949 73 T HN 0.532 nan 8.240 nan 0.000 0.526 74 E N 0.748 120.956 120.200 0.013 0.000 2.736 74 E HA 0.232 4.582 4.350 0.001 0.000 0.208 74 E C -0.167 176.440 176.600 0.012 0.000 0.996 74 E CA -0.198 56.209 56.400 0.011 0.000 1.104 74 E CB 0.387 30.099 29.700 0.020 0.000 1.111 74 E HN 0.533 nan 8.360 nan 0.000 0.455 75 Q N 1.338 121.144 119.800 0.010 0.000 3.429 75 Q HA 0.030 4.371 4.340 0.001 0.000 0.190 75 Q C -1.241 174.763 176.000 0.007 0.000 0.807 75 Q CA -0.332 55.477 55.803 0.010 0.000 0.854 75 Q CB 0.693 29.440 28.738 0.015 0.000 1.481 75 Q HN -0.057 nan 8.270 nan 0.000 0.463 76 E N 2.137 122.337 120.200 0.000 0.000 2.244 76 E HA -0.087 4.263 4.350 0.001 0.000 0.243 76 E C 0.937 177.538 176.600 0.001 0.000 1.250 76 E CA 1.433 57.832 56.400 -0.002 0.000 0.988 76 E CB 0.200 29.897 29.700 -0.005 0.000 1.095 76 E HN 0.723 nan 8.360 nan 0.000 0.454 77 E N 2.630 122.833 120.200 0.005 0.000 2.170 77 E HA 0.218 4.568 4.350 0.001 0.000 0.191 77 E C 1.021 177.623 176.600 0.003 0.000 0.981 77 E CA 0.641 57.044 56.400 0.006 0.000 0.830 77 E CB -0.196 29.510 29.700 0.010 0.000 0.775 77 E HN 0.761 nan 8.360 nan 0.000 0.470 78 G N -2.617 106.184 108.800 0.003 0.000 3.226 78 G HA2 0.477 4.437 3.960 0.001 0.000 0.685 78 G HA3 0.477 4.437 3.960 0.001 0.000 0.685 78 G C 1.014 175.916 174.900 0.003 0.000 1.207 78 G CA 0.433 45.533 45.100 0.000 0.000 0.877 78 G HN 1.647 nan 8.290 nan 0.000 0.585 79 G N 0.801 109.603 108.800 0.004 0.000 2.213 79 G HA2 -0.127 3.833 3.960 0.001 0.000 0.226 79 G HA3 -0.127 3.833 3.960 0.001 0.000 0.226 79 G C 0.281 175.193 174.900 0.020 0.000 0.992 79 G CA 0.925 46.031 45.100 0.010 0.000 0.632 79 G HN 1.312 nan 8.290 nan 0.000 0.511 80 E N 0.430 120.640 120.200 0.017 0.000 2.374 80 E HA 0.653 5.003 4.350 0.001 0.000 0.260 80 E C 0.297 176.906 176.600 0.016 0.000 1.101 80 E CA 0.271 56.686 56.400 0.025 0.000 0.907 80 E CB 1.373 31.083 29.700 0.017 0.000 1.014 80 E HN 1.119 nan 8.360 nan 0.000 0.427 81 A N 1.401 124.239 122.820 0.031 0.000 2.547 81 A HA 0.506 4.826 4.320 0.001 0.000 0.297 81 A C -1.325 176.262 177.584 0.005 0.000 1.056 81 A CA -0.704 51.327 52.037 -0.010 0.000 0.688 81 A CB 1.436 20.442 19.000 0.011 0.000 1.282 81 A HN 0.314 nan 8.150 nan 0.000 0.400 82 V N 3.385 123.242 119.914 -0.094 0.000 2.459 82 V HA 0.493 4.613 4.120 0.001 0.000 0.295 82 V C -0.483 175.501 176.094 -0.183 0.000 1.029 82 V CA -0.464 61.808 62.300 -0.047 0.000 0.874 82 V CB 1.502 33.306 31.823 -0.031 0.000 0.985 82 V HN 0.892 nan 8.190 nan 0.000 0.438 83 H N 2.684 121.757 119.070 0.004 0.000 2.538 83 H HA 0.446 5.002 4.556 0.001 0.000 0.353 83 H C -0.537 174.791 175.328 0.001 0.000 1.109 83 H CA -0.597 55.448 56.048 -0.006 0.000 1.192 83 H CB 2.277 32.033 29.762 -0.011 0.000 1.555 83 H HN 0.680 nan 8.280 nan 0.000 0.518 84 E N 1.477 121.716 120.200 0.065 0.000 2.373 84 E HA 0.194 4.544 4.350 0.001 0.000 0.263 84 E C -0.333 176.284 176.600 0.028 0.000 1.073 84 E CA -0.577 55.835 56.400 0.020 0.000 0.894 84 E CB 1.442 31.132 29.700 -0.017 0.000 1.008 84 E HN 0.176 nan 8.360 nan 0.000 0.420 85 V N 2.722 122.609 119.914 -0.044 0.000 2.432 85 V HA 0.003 4.123 4.120 0.001 0.000 0.275 85 V C 1.066 177.127 176.094 -0.055 0.000 1.043 85 V CA 0.161 62.431 62.300 -0.050 0.000 0.925 85 V CB 1.168 32.901 31.823 -0.150 0.000 0.985 85 V HN 0.818 nan 8.190 nan 0.000 0.466 86 E N 4.431 124.618 120.200 -0.021 0.000 2.127 86 E HA 0.086 4.436 4.350 0.001 0.000 0.191 86 E C -0.035 176.547 176.600 -0.029 0.000 0.964 86 E CA 0.593 56.976 56.400 -0.028 0.000 0.832 86 E CB 0.650 30.337 29.700 -0.022 0.000 0.790 86 E HN 0.535 nan 8.360 nan 0.000 0.465 87 V N 1.888 121.797 119.914 -0.009 0.000 2.623 87 V HA 0.306 4.427 4.120 0.001 0.000 0.304 87 V C -0.732 175.390 176.094 0.046 0.000 1.054 87 V CA -1.022 61.284 62.300 0.011 0.000 0.882 87 V CB 1.568 33.406 31.823 0.025 0.000 1.002 87 V HN 0.113 nan 8.190 nan 0.000 0.424 88 V N 6.306 126.247 119.914 0.044 0.000 2.394 88 V HA 0.672 4.793 4.120 0.001 0.000 0.282 88 V C -0.446 175.708 176.094 0.101 0.000 1.031 88 V CA -0.081 62.274 62.300 0.091 0.000 0.881 88 V CB 1.234 33.118 31.823 0.102 0.000 0.982 88 V HN 0.752 nan 8.190 nan 0.000 0.451 89 I N 6.781 127.438 120.570 0.144 0.000 2.502 89 I HA 0.441 4.611 4.170 0.001 0.000 0.276 89 I C 0.110 176.395 176.117 0.280 0.000 1.057 89 I CA -0.307 61.091 61.300 0.164 0.000 1.163 89 I CB 0.977 39.028 38.000 0.085 0.000 1.288 89 I HN 0.634 nan 8.210 nan 0.000 0.479 90 K N 4.455 124.992 120.400 0.228 0.000 2.174 90 K HA 0.211 4.532 4.320 0.001 0.000 0.275 90 K C 0.018 176.793 176.600 0.292 0.000 1.015 90 K CA -0.603 55.814 56.287 0.216 0.000 0.933 90 K CB 0.788 33.368 32.500 0.134 0.000 1.025 90 K HN 0.447 nan 8.250 nan 0.000 0.463 91 H N 4.432 123.542 119.070 0.067 0.000 3.046 91 H HA -0.051 4.505 4.556 0.000 0.000 0.303 91 H C 0.803 176.156 175.328 0.042 0.000 1.002 91 H CA 0.637 56.618 56.048 -0.112 0.000 1.460 91 H CB 0.702 30.063 29.762 -0.669 0.000 1.493 91 H HN 0.749 nan 8.280 nan 0.000 0.559 92 N N 4.935 123.701 118.700 0.111 0.000 2.520 92 N HA -0.121 4.619 4.740 0.001 0.000 0.185 92 N C 0.797 176.373 175.510 0.110 0.000 1.068 92 N CA 0.485 53.615 53.050 0.134 0.000 0.911 92 N CB -0.018 38.517 38.487 0.080 0.000 0.961 92 N HN 0.538 nan 8.380 nan 0.000 0.446 93 R N -0.460 120.126 120.500 0.144 0.000 2.310 93 R HA 0.099 4.439 4.340 0.001 0.000 0.202 93 R C -0.101 176.059 176.300 -0.234 0.000 0.933 93 R CA -0.477 55.405 56.100 -0.364 0.000 1.054 93 R CB -0.265 29.250 30.300 -1.308 0.000 0.985 93 R HN 0.115 nan 8.270 nan 0.000 0.489 94 F N 2.124 122.038 119.950 -0.060 0.000 2.604 94 F HA -0.089 4.438 4.527 0.000 0.000 0.393 94 F C -0.170 175.630 175.800 0.001 0.000 1.043 94 F CA 0.505 58.517 58.000 0.020 0.000 1.227 94 F CB 0.518 39.544 39.000 0.044 0.000 1.016 94 F HN -0.216 nan 8.300 nan 0.000 0.556 95 T N 8.009 122.156 114.554 -0.677 0.000 2.788 95 T HA 0.216 4.566 4.350 0.001 0.000 0.296 95 T C 1.029 175.187 174.700 -0.903 0.000 1.009 95 T CA -0.740 60.999 62.100 -0.601 0.000 0.949 95 T CB 1.286 70.029 68.868 -0.209 0.000 0.946 95 T HN 0.621 nan 8.240 nan 0.000 0.453 96 K N 1.745 121.641 120.400 -0.839 0.000 2.147 96 K HA -0.128 4.193 4.320 0.001 0.000 0.205 96 K C 1.557 178.000 176.600 -0.261 0.000 1.049 96 K CA 1.282 57.191 56.287 -0.630 0.000 0.936 96 K CB 0.173 32.441 32.500 -0.387 0.000 0.722 96 K HN 0.443 nan 8.250 nan 0.000 0.446 97 E N -0.278 119.762 120.200 -0.268 0.000 2.152 97 E HA -0.099 4.251 4.350 0.001 0.000 0.192 97 E C 1.752 178.169 176.600 -0.304 0.000 0.983 97 E CA 1.613 57.867 56.400 -0.244 0.000 0.818 97 E CB 0.054 29.644 29.700 -0.183 0.000 0.758 97 E HN 0.459 nan 8.360 nan 0.000 0.467 98 T N -4.425 109.988 114.554 -0.235 0.000 2.959 98 T HA 0.043 4.393 4.350 0.001 0.000 0.254 98 T C 0.028 174.652 174.700 -0.127 0.000 1.003 98 T CA -0.328 61.639 62.100 -0.223 0.000 0.950 98 T CB 0.053 68.876 68.868 -0.075 0.000 1.090 98 T HN 0.015 nan 8.240 nan 0.000 0.503 99 Y N 1.198 121.339 120.300 -0.266 0.000 4.409 99 Y HA -0.130 4.421 4.550 0.001 0.000 0.228 99 Y C 0.321 176.328 175.900 0.177 0.000 1.108 99 Y CA -0.060 58.043 58.100 0.005 0.000 1.955 99 Y CB -2.587 35.867 38.460 -0.010 0.000 1.615 99 Y HN 0.449 nan 8.280 nan 0.000 0.665 100 D N -0.345 120.195 120.400 0.232 0.000 2.414 100 D HA 0.252 4.892 4.640 0.001 0.000 0.242 100 D C 0.567 177.115 176.300 0.414 0.000 1.129 100 D CA 0.489 54.654 54.000 0.274 0.000 0.885 100 D CB 0.039 41.011 40.800 0.286 0.000 1.198 100 D HN 0.086 nan 8.370 nan 0.000 0.437 101 F N 0.438 120.460 119.950 0.119 0.000 3.080 101 F HA -0.230 4.297 4.527 -0.000 0.000 0.292 101 F C 0.432 176.179 175.800 -0.089 0.000 0.891 101 F CA 0.359 58.271 58.000 -0.145 0.000 1.086 101 F CB -1.397 37.432 39.000 -0.284 0.000 1.095 101 F HN 0.345 nan 8.300 nan 0.000 0.633 102 D N 2.228 122.717 120.400 0.149 0.000 2.551 102 D HA 0.468 5.108 4.640 0.001 0.000 0.223 102 D C -0.051 176.151 176.300 -0.162 0.000 1.144 102 D CA 0.378 54.417 54.000 0.065 0.000 1.025 102 D CB 0.019 40.940 40.800 0.202 0.000 1.085 102 D HN 0.447 nan 8.370 nan 0.000 0.506 103 I N 0.931 121.326 120.570 -0.291 0.000 2.722 103 I HA 0.647 4.818 4.170 0.001 0.000 0.292 103 I C -1.948 174.057 176.117 -0.186 0.000 1.267 103 I CA -0.488 60.630 61.300 -0.304 0.000 1.036 103 I CB 1.655 39.296 38.000 -0.598 0.000 1.281 103 I HN 0.254 nan 8.210 nan 0.000 0.423 104 A N 5.860 128.686 122.820 0.010 0.000 2.587 104 A HA 0.858 5.179 4.320 0.001 0.000 0.293 104 A C -2.003 175.752 177.584 0.286 0.000 1.087 104 A CA -0.543 51.614 52.037 0.199 0.000 0.692 104 A CB 2.037 21.084 19.000 0.079 0.000 1.291 104 A HN 0.458 nan 8.150 nan 0.000 0.407 105 V N 1.187 121.305 119.914 0.339 0.000 2.680 105 V HA 0.549 4.669 4.120 0.001 0.000 0.309 105 V C -0.750 175.494 176.094 0.250 0.000 1.052 105 V CA -0.438 62.021 62.300 0.266 0.000 0.908 105 V CB 1.719 33.651 31.823 0.181 0.000 1.001 105 V HN 0.731 nan 8.190 nan 0.000 0.431 106 L N 4.362 125.743 121.223 0.264 0.000 2.313 106 L HA 0.639 4.980 4.340 0.001 0.000 0.283 106 L C 0.019 177.002 176.870 0.188 0.000 1.013 106 L CA -0.501 54.470 54.840 0.219 0.000 0.816 106 L CB 1.566 43.755 42.059 0.217 0.000 1.236 106 L HN 0.533 nan 8.230 nan 0.000 0.419 107 R N 3.563 124.120 120.500 0.094 0.000 2.265 107 R HA 0.558 4.898 4.340 0.001 0.000 0.319 107 R C -0.868 175.403 176.300 -0.049 0.000 1.006 107 R CA -0.589 55.422 56.100 -0.149 0.000 0.880 107 R CB 0.886 31.095 30.300 -0.151 0.000 1.077 107 R HN 0.603 nan 8.270 nan 0.000 0.454 108 L N 4.821 126.037 121.223 -0.012 0.000 2.395 108 L HA 0.208 4.548 4.340 0.001 0.000 0.269 108 L C 1.442 178.407 176.870 0.159 0.000 1.133 108 L CA -0.293 54.590 54.840 0.073 0.000 0.812 108 L CB 1.199 43.264 42.059 0.010 0.000 1.125 108 L HN 0.651 nan 8.230 nan 0.000 0.452 109 K N 0.270 120.743 120.400 0.121 0.000 2.097 109 K HA -0.035 4.285 4.320 0.001 0.000 0.205 109 K C 0.512 177.235 176.600 0.205 0.000 1.050 109 K CA 1.157 57.515 56.287 0.118 0.000 0.938 109 K CB -0.095 32.439 32.500 0.056 0.000 0.718 109 K HN 0.799 nan 8.250 nan 0.000 0.442 110 T N -0.249 114.424 114.554 0.199 0.000 2.893 110 T HA 0.372 4.722 4.350 0.001 0.000 0.291 110 T C -2.930 171.730 174.700 -0.066 0.000 1.028 110 T CA -2.416 59.770 62.100 0.144 0.000 0.995 110 T CB 2.533 71.450 68.868 0.081 0.000 1.051 110 T HN -0.195 nan 8.240 nan 0.000 0.470 111 P HA 0.402 nan 4.420 nan 0.000 0.277 111 P C -0.352 176.651 177.300 -0.495 0.000 1.240 111 P CA -0.663 61.833 63.100 -1.005 0.000 0.798 111 P CB 0.831 31.852 31.700 -1.133 0.000 0.979 112 I N 1.723 121.917 120.570 -0.628 0.000 2.496 112 I HA 0.077 4.247 4.170 0.001 0.000 0.285 112 I C 1.022 176.848 176.117 -0.485 0.000 1.080 112 I CA 0.066 61.095 61.300 -0.452 0.000 1.404 112 I CB 0.494 38.251 38.000 -0.406 0.000 1.403 112 I HN 0.327 nan 8.210 nan 0.000 0.539 113 T N 3.730 118.138 114.554 -0.243 0.000 2.728 113 T HA 0.410 4.760 4.350 0.001 0.000 0.296 113 T C -0.254 174.393 174.700 -0.089 0.000 0.940 113 T CA -0.652 61.306 62.100 -0.236 0.000 1.013 113 T CB 0.112 68.915 68.868 -0.109 0.000 0.912 113 T HN 0.060 nan 8.240 nan 0.000 0.484 114 F N 3.467 123.402 119.950 -0.026 0.000 2.429 114 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 114 F C 1.379 177.172 175.800 -0.012 0.000 1.109 114 F CA -0.857 57.134 58.000 -0.015 0.000 1.232 114 F CB 0.574 39.572 39.000 -0.003 0.000 1.157 114 F HN 0.773 nan 8.300 nan 0.000 0.564 115 R N 1.318 121.932 120.500 0.190 0.000 2.835 115 R HA 0.527 4.867 4.340 0.001 0.000 0.271 115 R C -1.277 175.049 176.300 0.042 0.000 1.013 115 R CA -1.276 54.877 56.100 0.088 0.000 0.876 115 R CB 0.788 31.124 30.300 0.061 0.000 1.348 115 R HN 0.421 nan 8.270 nan 0.000 0.453 116 M N 2.585 122.192 119.600 0.012 0.000 2.261 116 M HA 0.067 4.547 4.480 0.001 0.000 0.350 116 M C -0.230 176.049 176.300 -0.035 0.000 1.343 116 M CA 1.225 56.512 55.300 -0.021 0.000 1.003 116 M CB -0.460 32.127 32.600 -0.021 0.000 1.848 116 M HN 0.744 nan 8.290 nan 0.000 0.456 117 N N 1.718 120.367 118.700 -0.085 0.000 2.909 117 N HA -0.143 4.597 4.740 0.001 0.000 0.242 117 N C -1.351 174.100 175.510 -0.099 0.000 0.975 117 N CA 1.048 54.027 53.050 -0.119 0.000 0.921 117 N CB -1.347 37.093 38.487 -0.079 0.000 1.112 117 N HN 0.476 nan 8.380 nan 0.000 0.581 118 V N -0.214 119.670 119.914 -0.050 0.000 2.501 118 V HA 0.841 4.961 4.120 0.001 0.000 0.277 118 V C -0.173 175.938 176.094 0.029 0.000 1.004 118 V CA -0.210 62.111 62.300 0.035 0.000 0.862 118 V CB 1.576 33.475 31.823 0.127 0.000 1.035 118 V HN 0.393 nan 8.190 nan 0.000 0.448 119 A N 6.443 129.195 122.820 -0.113 0.000 2.605 119 A HA 1.008 5.329 4.320 0.001 0.000 0.294 119 A C -3.317 174.142 177.584 -0.208 0.000 1.062 119 A CA -1.290 50.501 52.037 -0.410 0.000 0.682 119 A CB 2.458 21.300 19.000 -0.263 0.000 1.278 119 A HN 0.434 nan 8.150 nan 0.000 0.410 120 P HA 0.529 nan 4.420 nan 0.000 0.281 120 P C -0.222 177.129 177.300 0.085 0.000 1.249 120 P CA -0.030 63.034 63.100 -0.060 0.000 0.810 120 P CB 1.507 33.120 31.700 -0.144 0.000 1.008 121 A N 1.714 124.521 122.820 -0.021 0.000 2.302 121 A HA 0.381 4.701 4.320 0.001 0.000 0.285 121 A C 0.113 177.542 177.584 -0.259 0.000 1.105 121 A CA -0.395 51.361 52.037 -0.468 0.000 0.816 121 A CB -0.067 18.509 19.000 -0.707 0.000 1.067 121 A HN 0.621 nan 8.150 nan 0.000 0.489 122 C N 1.626 120.723 119.300 -0.339 0.000 2.527 122 C HA 0.439 4.900 4.460 0.001 0.000 0.396 122 C C 1.001 176.037 174.990 0.075 0.000 1.289 122 C CA -0.294 58.628 59.018 -0.159 0.000 2.047 122 C CB -1.070 26.410 27.740 -0.432 0.000 2.568 122 C HN 0.726 nan 8.230 nan 0.000 0.573 123 L N 1.729 123.035 121.223 0.139 0.000 2.744 123 L HA 0.407 4.747 4.340 0.001 0.000 0.218 123 L C 0.585 177.625 176.870 0.284 0.000 1.190 123 L CA -0.464 54.497 54.840 0.202 0.000 0.869 123 L CB 0.256 42.400 42.059 0.142 0.000 1.652 123 L HN 0.626 nan 8.230 nan 0.000 0.519 124 E N -0.503 119.735 120.200 0.064 0.000 2.248 124 E HA 0.189 4.540 4.350 0.001 0.000 0.272 124 E C 0.321 176.979 176.600 0.097 0.000 1.008 124 E CA -0.468 55.968 56.400 0.060 0.000 0.856 124 E CB 2.051 31.755 29.700 0.006 0.000 1.120 124 E HN 0.324 nan 8.360 nan 0.000 0.397 125 R N 1.912 122.446 120.500 0.056 0.000 2.070 125 R HA -0.178 4.162 4.340 0.001 0.000 0.233 125 R C 0.966 177.263 176.300 -0.007 0.000 1.137 125 R CA 1.969 58.083 56.100 0.023 0.000 0.945 125 R CB 0.015 30.320 30.300 0.007 0.000 0.845 125 R HN 0.532 nan 8.270 nan 0.000 0.430 126 D N -0.462 119.943 120.400 0.007 0.000 2.117 126 D HA -0.204 4.436 4.640 0.001 0.000 0.197 126 D C 1.405 177.680 176.300 -0.041 0.000 0.987 126 D CA 1.194 55.180 54.000 -0.024 0.000 0.829 126 D CB -0.493 40.305 40.800 -0.003 0.000 0.961 126 D HN 0.400 nan 8.370 nan 0.000 0.460 127 W N 1.914 123.107 121.300 -0.178 0.000 2.358 127 W HA -0.137 4.523 4.660 0.001 0.000 0.303 127 W C 2.355 178.693 176.519 -0.301 0.000 1.208 127 W CA 2.365 59.565 57.345 -0.242 0.000 1.274 127 W CB -0.354 28.951 29.460 -0.258 0.000 1.138 127 W HN -0.038 nan 8.180 nan 0.000 0.515 128 A N 0.356 123.056 122.820 -0.199 0.000 1.902 128 A HA -0.241 4.079 4.320 0.001 0.000 0.217 128 A C 1.803 179.120 177.584 -0.446 0.000 1.181 128 A CA 2.014 53.806 52.037 -0.409 0.000 0.623 128 A CB -0.916 18.003 19.000 -0.135 0.000 0.818 128 A HN 0.498 nan 8.150 nan 0.000 0.443 129 E N 0.339 120.354 120.200 -0.309 0.000 2.077 129 E HA -0.133 4.217 4.350 0.001 0.000 0.193 129 E C 1.747 178.130 176.600 -0.361 0.000 0.989 129 E CA 1.362 57.579 56.400 -0.305 0.000 0.800 129 E CB -0.215 29.359 29.700 -0.210 0.000 0.746 129 E HN 0.714 nan 8.360 nan 0.000 0.452 130 S N 0.620 116.094 115.700 -0.378 0.000 2.942 130 S HA 0.012 4.482 4.470 0.001 0.000 0.244 130 S C 1.038 175.335 174.600 -0.505 0.000 1.011 130 S CA -0.044 57.929 58.200 -0.378 0.000 1.102 130 S CB -0.161 62.861 63.200 -0.297 0.000 0.812 130 S HN 0.158 nan 8.310 nan 0.000 0.486 131 M N 0.143 119.382 119.600 -0.601 0.000 2.808 131 M HA -0.223 4.258 4.480 0.001 0.000 0.153 131 M C 1.225 177.024 176.300 -0.835 0.000 0.687 131 M CA 2.103 56.877 55.300 -0.875 0.000 0.572 131 M CB -3.356 28.838 32.600 -0.678 0.000 2.099 131 M HN 0.805 nan 8.290 nan 0.000 0.295 132 T N -2.912 111.312 114.554 -0.550 0.000 3.069 132 T HA 0.208 4.558 4.350 0.001 0.000 0.252 132 T C 0.859 175.397 174.700 -0.270 0.000 1.053 132 T CA -0.111 61.761 62.100 -0.380 0.000 0.964 132 T CB 0.403 69.093 68.868 -0.297 0.000 1.005 132 T HN 0.561 nan 8.240 nan 0.000 0.532 133 Q N 1.095 120.745 119.800 -0.250 0.000 2.471 133 Q HA 0.229 4.569 4.340 0.001 0.000 0.223 133 Q C 1.054 177.093 176.000 0.064 0.000 1.045 133 Q CA -0.432 55.341 55.803 -0.050 0.000 0.956 133 Q CB 0.798 29.564 28.738 0.047 0.000 1.249 133 Q HN 0.079 nan 8.270 nan 0.000 0.549 134 K N -0.044 120.413 120.400 0.096 0.000 2.062 134 K HA -0.027 4.293 4.320 0.001 0.000 0.205 134 K C 1.208 177.928 176.600 0.200 0.000 1.051 134 K CA 1.629 57.988 56.287 0.119 0.000 0.941 134 K CB -0.275 32.263 32.500 0.063 0.000 0.719 134 K HN 0.917 nan 8.250 nan 0.000 0.440 135 T N -3.231 111.428 114.554 0.175 0.000 2.883 135 T HA 0.714 5.064 4.350 0.001 0.000 0.296 135 T C 0.121 174.801 174.700 -0.033 0.000 1.117 135 T CA -0.374 61.751 62.100 0.042 0.000 1.006 135 T CB 2.249 71.123 68.868 0.010 0.000 1.191 135 T HN 0.284 nan 8.240 nan 0.000 0.508 136 G N -0.072 108.559 108.800 -0.282 0.000 3.042 136 G HA2 0.732 4.692 3.960 0.001 0.000 0.278 136 G HA3 0.732 4.692 3.960 0.001 0.000 0.278 136 G C -1.635 173.033 174.900 -0.387 0.000 1.371 136 G CA -1.073 43.785 45.100 -0.402 0.000 1.009 136 G HN 0.806 nan 8.290 nan 0.000 0.523 137 I N -0.223 120.099 120.570 -0.414 0.000 2.498 137 I HA 0.480 4.651 4.170 0.001 0.000 0.290 137 I C -0.279 175.695 176.117 -0.238 0.000 1.032 137 I CA -0.930 60.248 61.300 -0.205 0.000 1.073 137 I CB 2.100 40.081 38.000 -0.032 0.000 1.251 137 I HN 0.308 nan 8.210 nan 0.000 0.426 138 V N 5.691 125.548 119.914 -0.095 0.000 2.667 138 V HA 0.884 5.004 4.120 0.001 0.000 0.308 138 V C -0.411 175.706 176.094 0.038 0.000 1.048 138 V CA -0.001 62.327 62.300 0.048 0.000 0.928 138 V CB 2.015 33.968 31.823 0.215 0.000 1.004 138 V HN 0.913 nan 8.190 nan 0.000 0.444 139 S N 3.664 119.397 115.700 0.056 0.000 2.588 139 S HA 1.037 5.507 4.470 0.001 0.000 0.275 139 S C -0.342 174.245 174.600 -0.021 0.000 1.130 139 S CA -0.142 58.047 58.200 -0.017 0.000 0.855 139 S CB 1.783 64.956 63.200 -0.045 0.000 1.116 139 S HN 1.933 nan 8.310 nan 0.000 0.472 140 G N -0.234 108.495 108.800 -0.119 0.000 2.315 140 G HA2 0.440 4.401 3.960 0.001 0.000 0.294 140 G HA3 0.440 4.401 3.960 0.001 0.000 0.294 140 G C -1.317 173.440 174.900 -0.238 0.000 1.300 140 G CA -0.823 44.213 45.100 -0.107 0.000 0.843 140 G HN 0.562 nan 8.290 nan 0.000 0.527 141 F N 1.671 121.613 119.950 -0.013 0.000 2.639 141 F HA 0.415 4.942 4.527 0.000 0.000 0.300 141 F C 1.811 177.609 175.800 -0.003 0.000 1.109 141 F CA 0.173 58.166 58.000 -0.012 0.000 1.335 141 F CB 0.725 39.716 39.000 -0.015 0.000 1.014 141 F HN 0.642 nan 8.300 nan 0.000 0.537 142 G N 0.462 109.343 108.800 0.135 0.000 2.631 142 G HA2 0.205 4.165 3.960 0.001 0.000 0.271 142 G HA3 0.205 4.165 3.960 0.001 0.000 0.271 142 G C 0.104 175.045 174.900 0.069 0.000 1.302 142 G CA -0.750 44.409 45.100 0.099 0.000 1.002 142 G HN 0.172 nan 8.290 nan 0.000 0.519 143 R N -1.161 119.375 120.500 0.060 0.000 2.640 143 R HA 0.134 4.474 4.340 0.001 0.000 0.270 143 R C 1.553 177.847 176.300 -0.010 0.000 1.024 143 R CA 0.817 56.944 56.100 0.044 0.000 1.085 143 R CB 0.303 30.639 30.300 0.060 0.000 0.963 143 R HN 0.654 nan 8.270 nan 0.000 0.426 144 T N -1.724 112.796 114.554 -0.056 0.000 3.060 144 T HA 0.106 4.457 4.350 0.001 0.000 0.249 144 T C 0.508 174.893 174.700 -0.526 0.000 1.079 144 T CA 0.216 62.175 62.100 -0.236 0.000 1.013 144 T CB 0.067 68.788 68.868 -0.245 0.000 0.975 144 T HN 0.516 nan 8.240 nan 0.000 0.518 148 K N 1.112 121.569 120.400 0.094 0.000 2.357 148 K HA 0.727 5.048 4.320 0.001 0.000 0.251 148 K C -0.228 176.426 176.600 0.090 0.000 1.069 148 K CA 0.174 56.503 56.287 0.069 0.000 0.994 148 K CB 0.815 33.338 32.500 0.038 0.000 1.411 148 K HN 0.407 nan 8.250 nan 0.000 0.450 149 G N 0.177 109.042 108.800 0.107 0.000 2.550 149 G HA2 0.400 4.360 3.960 0.001 0.000 0.293 149 G HA3 0.400 4.360 3.960 0.001 0.000 0.293 149 G C -1.192 173.773 174.900 0.107 0.000 1.402 149 G CA -0.796 44.390 45.100 0.143 0.000 0.784 149 G HN 0.381 nan 8.290 nan 0.000 0.482 150 R N -0.251 120.314 120.500 0.108 0.000 2.532 150 R HA 0.557 4.898 4.340 0.001 0.000 0.272 150 R C 0.377 176.724 176.300 0.079 0.000 1.032 150 R CA -0.774 55.376 56.100 0.083 0.000 1.089 150 R CB 1.003 31.347 30.300 0.075 0.000 1.098 150 R HN 0.780 nan 8.270 nan 0.000 0.526 151 Q N 0.545 120.392 119.800 0.078 0.000 2.349 151 Q HA 0.064 4.404 4.340 0.001 0.000 0.287 151 Q C 0.323 176.378 176.000 0.092 0.000 1.044 151 Q CA 0.331 56.187 55.803 0.088 0.000 0.918 151 Q CB 0.594 29.390 28.738 0.096 0.000 1.242 151 Q HN 0.569 nan 8.270 nan 0.000 0.405 152 S N 0.564 116.325 115.700 0.102 0.000 2.562 152 S HA 0.026 4.497 4.470 0.001 0.000 0.281 152 S C 1.111 175.822 174.600 0.185 0.000 1.333 152 S CA -0.051 58.212 58.200 0.106 0.000 1.052 152 S CB 0.534 63.769 63.200 0.059 0.000 0.884 152 S HN 0.707 nan 8.310 nan 0.000 0.506 153 T N 2.421 117.064 114.554 0.148 0.000 3.081 153 T HA 0.297 4.647 4.350 0.001 0.000 0.250 153 T C 0.603 175.455 174.700 0.254 0.000 1.100 153 T CA 0.071 62.275 62.100 0.173 0.000 1.038 153 T CB -0.013 68.910 68.868 0.091 0.000 0.962 153 T HN 0.494 nan 8.240 nan 0.000 0.516 154 R N 0.650 121.260 120.500 0.183 0.000 2.494 154 R HA 0.563 4.903 4.340 0.001 0.000 0.305 154 R C -1.103 175.123 176.300 -0.124 0.000 0.959 154 R CA -1.007 55.149 56.100 0.094 0.000 0.864 154 R CB 1.345 31.657 30.300 0.021 0.000 1.159 154 R HN 0.140 nan 8.270 nan 0.000 0.446 155 L N 3.452 124.442 121.223 -0.388 0.000 2.513 155 L HA 0.096 4.436 4.340 0.001 0.000 0.272 155 L C -0.669 175.968 176.870 -0.389 0.000 1.187 155 L CA 1.045 55.393 54.840 -0.819 0.000 0.895 155 L CB 0.053 41.665 42.059 -0.746 0.000 1.147 155 L HN 0.510 nan 8.230 nan 0.000 0.483 156 K N 6.002 126.200 120.400 -0.337 0.000 2.350 156 K HA 0.753 5.073 4.320 0.001 0.000 0.241 156 K C -0.831 175.672 176.600 -0.162 0.000 0.994 156 K CA -0.795 55.377 56.287 -0.193 0.000 0.839 156 K CB 2.031 34.452 32.500 -0.132 0.000 1.244 156 K HN 0.706 nan 8.250 nan 0.000 0.443 157 M N 0.431 119.964 119.600 -0.111 0.000 2.619 157 M HA 0.621 5.101 4.480 0.001 0.000 0.297 157 M C -1.426 174.845 176.300 -0.048 0.000 1.229 157 M CA -1.056 54.198 55.300 -0.077 0.000 0.860 157 M CB 2.040 34.590 32.600 -0.084 0.000 1.741 157 M HN 0.440 nan 8.290 nan 0.000 0.462 158 L N 1.378 122.584 121.223 -0.028 0.000 2.470 158 L HA 0.496 4.836 4.340 0.001 0.000 0.268 158 L C -1.227 175.633 176.870 -0.017 0.000 0.964 158 L CA -0.294 54.538 54.840 -0.013 0.000 0.839 158 L CB 2.444 44.508 42.059 0.008 0.000 1.276 158 L HN 1.017 nan 8.230 nan 0.000 0.403 159 E N 3.542 123.734 120.200 -0.012 0.000 2.290 159 E HA 0.397 4.747 4.350 0.001 0.000 0.277 159 E C -1.120 175.472 176.600 -0.014 0.000 1.035 159 E CA -0.474 55.914 56.400 -0.020 0.000 0.873 159 E CB 1.127 30.827 29.700 -0.000 0.000 1.029 159 E HN 0.408 nan 8.360 nan 0.000 0.419 160 V N 2.527 122.413 119.914 -0.046 0.000 2.483 160 V HA 0.523 4.643 4.120 0.001 0.000 0.297 160 V C -2.642 173.424 176.094 -0.047 0.000 1.027 160 V CA -2.762 59.530 62.300 -0.013 0.000 0.855 160 V CB 1.241 33.083 31.823 0.032 0.000 0.995 160 V HN 0.591 nan 8.190 nan 0.000 0.424 161 P HA 0.283 nan 4.420 nan 0.000 0.271 161 P C -0.858 176.445 177.300 0.005 0.000 1.216 161 P CA 0.149 63.258 63.100 0.016 0.000 0.776 161 P CB 0.181 31.912 31.700 0.052 0.000 0.881 162 Y N 0.598 120.912 120.300 0.022 0.000 2.480 162 Y HA 0.218 4.769 4.550 0.001 0.000 0.338 162 Y C 0.842 176.700 175.900 -0.070 0.000 1.220 162 Y CA 0.484 58.579 58.100 -0.008 0.000 1.430 162 Y CB 0.347 38.756 38.460 -0.084 0.000 1.311 162 Y HN 0.050 nan 8.280 nan 0.000 0.575 163 V N 4.140 124.093 119.914 0.064 0.000 2.540 163 V HA 0.158 4.279 4.120 0.001 0.000 0.302 163 V C -0.368 175.683 176.094 -0.072 0.000 1.035 163 V CA -1.279 60.933 62.300 -0.146 0.000 0.873 163 V CB 1.644 33.136 31.823 -0.551 0.000 0.992 163 V HN 0.813 nan 8.190 nan 0.000 0.428 164 D N 4.379 124.733 120.400 -0.076 0.000 2.382 164 D HA 0.011 4.652 4.640 0.001 0.000 0.240 164 D C 1.026 177.302 176.300 -0.040 0.000 1.146 164 D CA -0.477 53.490 54.000 -0.054 0.000 0.897 164 D CB 1.488 42.258 40.800 -0.050 0.000 1.197 164 D HN 0.483 nan 8.370 nan 0.000 0.432 165 R N 1.257 121.742 120.500 -0.024 0.000 2.096 165 R HA -0.263 4.078 4.340 0.001 0.000 0.240 165 R C 1.858 178.162 176.300 0.007 0.000 1.139 165 R CA 1.842 57.943 56.100 0.001 0.000 0.952 165 R CB -0.308 29.990 30.300 -0.003 0.000 0.854 165 R HN 0.540 nan 8.270 nan 0.000 0.436 166 N N 0.012 118.711 118.700 -0.001 0.000 2.043 166 N HA -0.137 4.603 4.740 0.001 0.000 0.193 166 N C 1.537 177.059 175.510 0.021 0.000 1.037 166 N CA 2.303 55.359 53.050 0.009 0.000 0.851 166 N CB -0.373 38.115 38.487 0.001 0.000 1.027 166 N HN 0.119 nan 8.380 nan 0.000 0.422 167 S N -0.669 115.038 115.700 0.011 0.000 2.382 167 S HA -0.152 4.318 4.470 0.001 0.000 0.228 167 S C 2.288 176.927 174.600 0.065 0.000 1.027 167 S CA 1.086 59.307 58.200 0.035 0.000 0.991 167 S CB -0.816 62.386 63.200 0.002 0.000 0.823 167 S HN 0.634 nan 8.310 nan 0.000 0.469 168 c N 2.073 120.682 118.600 0.014 0.000 2.432 168 c HA -0.042 4.529 4.570 0.001 0.000 0.277 168 c C 2.505 176.652 174.090 0.095 0.000 1.249 168 c CA 0.967 57.323 56.329 0.046 0.000 1.725 168 c CB -1.081 41.435 42.510 0.010 0.000 2.028 168 c HN 0.533 nan 8.230 nan 0.000 0.477 169 K N 0.207 120.650 120.400 0.073 0.000 2.026 169 K HA -0.099 4.221 4.320 0.001 0.000 0.208 169 K C 1.928 178.573 176.600 0.074 0.000 1.048 169 K CA 1.520 57.854 56.287 0.078 0.000 0.929 169 K CB -0.320 32.215 32.500 0.059 0.000 0.713 169 K HN 0.528 nan 8.250 nan 0.000 0.439 170 L N 1.044 122.306 121.223 0.066 0.000 2.131 170 L HA -0.179 4.161 4.340 0.001 0.000 0.210 170 L C 2.532 179.441 176.870 0.065 0.000 1.092 170 L CA 1.310 56.183 54.840 0.055 0.000 0.759 170 L CB -0.567 41.522 42.059 0.051 0.000 0.903 170 L HN 0.292 nan 8.230 nan 0.000 0.435 171 S N -1.988 113.778 115.700 0.111 0.000 2.474 171 S HA -0.086 4.385 4.470 0.001 0.000 0.235 171 S C 1.106 175.747 174.600 0.068 0.000 0.997 171 S CA 0.460 58.726 58.200 0.110 0.000 0.949 171 S CB -0.162 63.182 63.200 0.240 0.000 0.766 171 S HN 0.290 nan 8.310 nan 0.000 0.517 172 S N 0.026 115.774 115.700 0.080 0.000 2.509 172 S HA 0.529 4.999 4.470 0.001 0.000 0.297 172 S C 0.701 175.296 174.600 -0.008 0.000 1.118 172 S CA -0.622 57.638 58.200 0.100 0.000 1.074 172 S CB 1.600 64.921 63.200 0.202 0.000 1.038 172 S HN 0.321 nan 8.310 nan 0.000 0.498 173 S N 3.074 118.680 115.700 -0.157 0.000 2.527 173 S HA 0.233 4.703 4.470 0.001 0.000 0.222 173 S C -0.299 173.861 174.600 -0.735 0.000 0.985 173 S CA 0.386 58.272 58.200 -0.522 0.000 0.921 173 S CB -0.280 62.413 63.200 -0.845 0.000 0.772 173 S HN 0.631 nan 8.310 nan 0.000 0.529 174 F N 0.592 120.605 119.950 0.106 0.000 2.575 174 F HA 0.497 5.024 4.527 0.000 0.000 0.330 174 F C 0.336 176.212 175.800 0.126 0.000 1.056 174 F CA -1.871 56.152 58.000 0.037 0.000 0.964 174 F CB 0.430 39.332 39.000 -0.164 0.000 1.258 174 F HN -0.143 nan 8.300 nan 0.000 0.484 175 I N 3.685 124.409 120.570 0.257 0.000 2.710 175 I HA -0.014 4.156 4.170 0.001 0.000 0.286 175 I C -0.013 176.282 176.117 0.296 0.000 1.181 175 I CA 0.159 61.580 61.300 0.202 0.000 1.430 175 I CB 0.134 38.213 38.000 0.131 0.000 1.367 175 I HN 0.232 nan 8.210 nan 0.000 0.577 176 I N 6.252 126.968 120.570 0.244 0.000 2.307 176 I HA 0.142 4.312 4.170 0.001 0.000 0.289 176 I C 0.937 177.149 176.117 0.159 0.000 1.021 176 I CA -0.382 61.061 61.300 0.237 0.000 1.224 176 I CB 0.582 38.682 38.000 0.166 0.000 1.376 176 I HN 0.560 nan 8.210 nan 0.000 0.470 177 T N 2.578 117.228 114.554 0.160 0.000 2.824 177 T HA 0.218 4.568 4.350 0.001 0.000 0.277 177 T C 1.131 175.866 174.700 0.059 0.000 0.975 177 T CA -0.563 61.594 62.100 0.095 0.000 0.966 177 T CB 1.004 69.922 68.868 0.083 0.000 1.054 177 T HN 0.664 nan 8.240 nan 0.000 0.533 178 Q N 0.576 120.382 119.800 0.011 0.000 2.364 178 Q HA -0.100 4.240 4.340 0.001 0.000 0.209 178 Q C 0.958 176.923 176.000 -0.057 0.000 0.977 178 Q CA 1.074 56.864 55.803 -0.023 0.000 0.885 178 Q CB -0.419 28.290 28.738 -0.049 0.000 0.941 178 Q HN 0.544 nan 8.270 nan 0.000 0.464 179 N N 0.107 118.757 118.700 -0.083 0.000 2.421 179 N HA 0.190 4.930 4.740 0.001 0.000 0.201 179 N C -0.460 175.109 175.510 0.098 0.000 1.198 179 N CA 0.518 53.518 53.050 -0.084 0.000 0.838 179 N CB 0.229 38.604 38.487 -0.187 0.000 1.011 179 N HN 0.386 nan 8.380 nan 0.000 0.463 180 M N -0.151 119.520 119.600 0.119 0.000 2.593 180 M HA 0.471 4.951 4.480 0.001 0.000 0.290 180 M C -1.111 175.312 176.300 0.205 0.000 1.244 180 M CA -1.045 54.335 55.300 0.132 0.000 0.857 180 M CB 2.574 35.245 32.600 0.119 0.000 1.738 180 M HN -0.044 nan 8.290 nan 0.000 0.461 181 F N -1.347 118.623 119.950 0.034 0.000 2.662 181 F HA 0.831 5.358 4.527 0.001 0.000 0.312 181 F C -1.523 174.293 175.800 0.027 0.000 1.113 181 F CA -1.221 56.788 58.000 0.015 0.000 0.951 181 F CB 0.834 39.845 39.000 0.018 0.000 1.344 181 F HN 0.487 nan 8.300 nan 0.000 0.462 182 c N 2.260 120.965 118.600 0.175 0.000 2.370 182 c HA 0.962 5.532 4.570 0.001 0.000 0.354 182 c C 0.236 174.430 174.090 0.173 0.000 1.218 182 c CA 0.210 56.568 56.329 0.048 0.000 2.154 182 c CB 0.261 42.725 42.510 -0.076 0.000 2.391 182 c HN 1.062 nan 8.230 nan 0.000 0.540 183 A N 2.104 125.014 122.820 0.149 0.000 2.606 183 A HA 0.981 5.302 4.320 0.001 0.000 0.293 183 A C -0.156 177.557 177.584 0.214 0.000 1.082 183 A CA 0.357 52.464 52.037 0.116 0.000 0.685 183 A CB 1.180 20.164 19.000 -0.027 0.000 1.284 183 A HN 2.185 nan 8.150 nan 0.000 0.408 184 G N -0.476 108.428 108.800 0.174 0.000 2.255 184 G HA2 0.327 4.287 3.960 0.001 0.000 0.216 184 G HA3 0.327 4.287 3.960 0.001 0.000 0.216 184 G C 0.944 176.027 174.900 0.305 0.000 1.307 184 G CA 0.652 45.900 45.100 0.245 0.000 1.162 184 G HN 2.161 nan 8.290 nan 0.000 0.494 185 T N -0.538 114.004 114.554 -0.021 0.000 2.882 185 T HA -0.156 4.194 4.350 0.001 0.000 0.268 185 T C 1.217 175.917 174.700 -0.000 0.000 1.104 185 T CA 2.218 64.305 62.100 -0.022 0.000 1.118 185 T CB -0.319 68.542 68.868 -0.011 0.000 0.831 185 T HN 0.756 nan 8.240 nan 0.000 0.529 186 K N 1.517 121.927 120.400 0.018 0.000 2.489 186 K HA -0.045 4.276 4.320 0.001 0.000 0.278 186 K C 0.185 176.798 176.600 0.022 0.000 1.000 186 K CA -0.007 56.294 56.287 0.024 0.000 1.012 186 K CB 0.322 32.843 32.500 0.035 0.000 0.903 186 K HN 0.175 nan 8.250 nan 0.000 0.485 187 Q N 3.871 123.686 119.800 0.024 0.000 3.247 187 Q HA 0.094 4.434 4.340 0.001 0.000 0.326 187 Q C -0.971 175.046 176.000 0.028 0.000 1.402 187 Q CA 0.510 56.329 55.803 0.028 0.000 0.994 187 Q CB 0.139 28.901 28.738 0.039 0.000 1.647 187 Q HN 0.523 nan 8.270 nan 0.000 0.523 188 E N 0.640 120.856 120.200 0.028 0.000 2.308 188 E HA 0.466 4.817 4.350 0.001 0.000 0.275 188 E C -1.256 175.367 176.600 0.038 0.000 0.890 188 E CA -0.493 55.922 56.400 0.025 0.000 0.754 188 E CB 1.913 31.630 29.700 0.027 0.000 1.207 188 E HN 0.065 nan 8.360 nan 0.000 0.426 189 D N 0.223 120.644 120.400 0.034 0.000 2.725 189 D HA 0.449 5.089 4.640 0.001 0.000 0.292 189 D C -1.378 174.950 176.300 0.046 0.000 1.288 189 D CA -0.351 53.681 54.000 0.054 0.000 0.784 189 D CB 1.585 42.407 40.800 0.036 0.000 1.308 189 D HN 0.452 nan 8.370 nan 0.000 0.429 190 A N -0.158 122.700 122.820 0.063 0.000 2.310 190 A HA 0.652 4.972 4.320 0.001 0.000 0.260 190 A C 0.105 177.698 177.584 0.016 0.000 1.112 190 A CA -0.020 52.041 52.037 0.040 0.000 0.804 190 A CB 0.434 19.457 19.000 0.039 0.000 1.081 190 A HN 0.656 nan 8.150 nan 0.000 0.499 191 c N -1.612 117.001 118.600 0.022 0.000 3.320 191 c HA 0.472 5.042 4.570 0.001 0.000 0.335 191 c C -0.787 173.336 174.090 0.054 0.000 1.430 191 c CA -0.682 55.667 56.329 0.033 0.000 1.271 191 c CB 0.753 43.280 42.510 0.029 0.000 1.609 191 c HN 0.977 nan 8.230 nan 0.000 0.457 192 Q N 0.958 120.800 119.800 0.069 0.000 2.333 192 Q HA 0.360 4.701 4.340 0.001 0.000 0.299 192 Q C 1.156 177.213 176.000 0.096 0.000 1.067 192 Q CA 1.459 57.319 55.803 0.094 0.000 0.943 192 Q CB 0.241 29.036 28.738 0.096 0.000 1.233 192 Q HN 1.474 nan 8.270 nan 0.000 0.401 193 G N 2.331 111.197 108.800 0.111 0.000 2.258 193 G HA2 -0.238 3.722 3.960 0.001 0.000 0.233 193 G HA3 -0.238 3.722 3.960 0.001 0.000 0.233 193 G C 0.447 175.395 174.900 0.080 0.000 1.006 193 G CA 0.222 45.381 45.100 0.099 0.000 0.620 193 G HN 0.685 nan 8.290 nan 0.000 0.511 194 D N 1.106 121.553 120.400 0.077 0.000 2.333 194 D HA 0.176 4.817 4.640 0.001 0.000 0.208 194 D C 1.431 177.765 176.300 0.056 0.000 0.984 194 D CA 0.795 54.834 54.000 0.065 0.000 0.873 194 D CB 0.021 40.854 40.800 0.055 0.000 0.935 194 D HN 0.380 nan 8.370 nan 0.000 0.521 195 S N -0.515 115.231 115.700 0.076 0.000 2.561 195 S HA 0.258 4.728 4.470 0.001 0.000 0.294 195 S C 1.561 176.151 174.600 -0.017 0.000 1.294 195 S CA 0.876 59.130 58.200 0.091 0.000 1.055 195 S CB 0.863 64.207 63.200 0.241 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 1.906 110.693 108.800 -0.023 0.000 2.225 196 G HA2 -0.190 3.771 3.960 0.001 0.000 0.254 196 G HA3 -0.190 3.771 3.960 0.001 0.000 0.254 196 G C 0.430 175.336 174.900 0.010 0.000 0.988 196 G CA 0.043 45.100 45.100 -0.070 0.000 0.625 196 G HN 1.122 nan 8.290 nan 0.000 0.527 197 G N 0.297 109.129 108.800 0.052 0.000 2.563 197 G HA2 0.624 4.584 3.960 0.001 0.000 0.283 197 G HA3 0.624 4.584 3.960 0.001 0.000 0.283 197 G C -2.491 172.506 174.900 0.162 0.000 1.309 197 G CA -0.645 44.514 45.100 0.099 0.000 1.022 197 G HN 0.259 nan 8.290 nan 0.000 0.501 198 P HA 0.174 nan 4.420 nan 0.000 0.280 198 P C -0.804 176.642 177.300 0.243 0.000 1.244 198 P CA -0.077 63.148 63.100 0.209 0.000 0.784 198 P CB 0.964 32.804 31.700 0.233 0.000 0.913 199 H N 3.238 122.396 119.070 0.147 0.000 2.587 199 H HA 0.466 5.022 4.556 0.000 0.000 0.325 199 H C -1.174 174.199 175.328 0.075 0.000 1.012 199 H CA -0.711 55.378 56.048 0.067 0.000 1.213 199 H CB 1.110 30.836 29.762 -0.061 0.000 1.431 199 H HN 0.181 nan 8.280 nan 0.000 0.492 200 V N 2.760 122.611 119.914 -0.106 0.000 2.864 200 V HA 0.683 4.804 4.120 0.001 0.000 0.314 200 V C -0.268 175.842 176.094 0.026 0.000 1.073 200 V CA -0.739 61.575 62.300 0.024 0.000 0.956 200 V CB 1.867 33.679 31.823 -0.020 0.000 1.023 200 V HN 0.747 nan 8.190 nan 0.000 0.435 201 T N 2.850 117.510 114.554 0.177 0.000 2.848 201 T HA 0.507 4.857 4.350 0.001 0.000 0.285 201 T C -0.374 174.440 174.700 0.191 0.000 0.995 201 T CA -0.465 61.745 62.100 0.184 0.000 0.970 201 T CB 1.453 70.466 68.868 0.241 0.000 0.976 201 T HN 0.920 nan 8.240 nan 0.000 0.441 202 R N 2.579 123.100 120.500 0.035 0.000 2.340 202 R HA 0.496 4.836 4.340 0.001 0.000 0.300 202 R C -1.435 174.924 176.300 0.099 0.000 1.069 202 R CA -0.356 55.598 56.100 -0.245 0.000 0.984 202 R CB 0.335 30.394 30.300 -0.401 0.000 1.003 202 R HN 0.551 nan 8.270 nan 0.000 0.459 203 F N 4.620 124.600 119.950 0.050 0.000 2.579 203 F HA 0.267 4.794 4.527 0.001 0.000 0.325 203 F C -0.607 175.273 175.800 0.134 0.000 1.162 203 F CA -0.746 57.332 58.000 0.130 0.000 0.946 203 F CB 1.089 40.240 39.000 0.252 0.000 1.211 203 F HN 0.667 nan 8.300 nan 0.000 0.447 204 K N 5.887 125.913 120.400 -0.623 0.000 3.451 204 K HA -0.244 4.076 4.320 0.001 0.000 0.273 204 K C -0.356 176.153 176.600 -0.152 0.000 0.944 204 K CA 1.160 57.217 56.287 -0.384 0.000 0.734 204 K CB -0.979 31.307 32.500 -0.357 0.000 1.437 204 K HN 0.891 nan 8.250 nan 0.000 0.454 205 D N -2.023 118.279 120.400 -0.163 0.000 3.077 205 D HA -0.141 4.500 4.640 0.001 0.000 0.217 205 D C -0.383 175.850 176.300 -0.112 0.000 1.162 205 D CA 2.019 55.950 54.000 -0.115 0.000 0.943 205 D CB -0.978 39.796 40.800 -0.043 0.000 1.122 205 D HN 0.495 nan 8.370 nan 0.000 0.413 206 T N 0.140 114.600 114.554 -0.157 0.000 2.861 206 T HA 0.498 4.849 4.350 0.001 0.000 0.287 206 T C -0.303 174.131 174.700 -0.443 0.000 1.003 206 T CA -0.512 61.455 62.100 -0.222 0.000 0.977 206 T CB 1.418 70.166 68.868 -0.201 0.000 0.996 206 T HN -0.103 nan 8.240 nan 0.000 0.448 207 Y N 1.709 121.775 120.300 -0.390 0.000 2.320 207 Y HA 0.589 5.139 4.550 0.001 0.000 0.334 207 Y C -0.345 175.140 175.900 -0.692 0.000 1.055 207 Y CA -0.849 57.008 58.100 -0.406 0.000 1.143 207 Y CB 0.791 38.961 38.460 -0.483 0.000 1.193 207 Y HN 0.540 nan 8.280 nan 0.000 0.477 208 F N 1.376 121.316 119.950 -0.017 0.000 2.520 208 F HA 0.477 5.004 4.527 0.000 0.000 0.322 208 F C -0.452 175.341 175.800 -0.011 0.000 1.103 208 F CA -1.435 56.562 58.000 -0.006 0.000 0.926 208 F CB 1.257 40.333 39.000 0.127 0.000 1.154 208 F HN 0.039 nan 8.300 nan 0.000 0.453 209 V N 2.072 122.064 119.914 0.131 0.000 2.493 209 V HA 0.070 4.191 4.120 0.001 0.000 0.292 209 V C 0.702 176.936 176.094 0.232 0.000 1.016 209 V CA 0.856 63.240 62.300 0.140 0.000 1.097 209 V CB 0.243 32.141 31.823 0.125 0.000 0.947 209 V HN 1.061 nan 8.190 nan 0.000 0.479 210 T N 0.592 115.323 114.554 0.295 0.000 2.958 210 T HA 0.470 4.820 4.350 0.001 0.000 0.256 210 T C 0.615 175.553 174.700 0.396 0.000 0.983 210 T CA 0.416 62.709 62.100 0.321 0.000 0.924 210 T CB 0.826 69.912 68.868 0.364 0.000 1.136 210 T HN 0.998 nan 8.240 nan 0.000 0.506 211 G N 0.504 109.558 108.800 0.423 0.000 2.649 211 G HA2 0.669 4.629 3.960 0.001 0.000 0.290 211 G HA3 0.669 4.629 3.960 0.001 0.000 0.290 211 G C -2.087 173.014 174.900 0.336 0.000 1.426 211 G CA -0.982 44.345 45.100 0.379 0.000 0.794 211 G HN 0.317 nan 8.290 nan 0.000 0.483 212 I N 0.643 121.388 120.570 0.290 0.000 2.466 212 I HA 0.286 4.456 4.170 0.001 0.000 0.289 212 I C 0.042 176.274 176.117 0.192 0.000 1.026 212 I CA -1.086 60.349 61.300 0.225 0.000 1.078 212 I CB 2.293 40.375 38.000 0.138 0.000 1.249 212 I HN 0.170 nan 8.210 nan 0.000 0.429 213 V N 4.981 124.995 119.914 0.167 0.000 2.509 213 V HA -0.043 4.078 4.120 0.001 0.000 0.297 213 V C 0.903 176.975 176.094 -0.037 0.000 1.014 213 V CA 0.817 63.077 62.300 -0.066 0.000 1.127 213 V CB 0.846 32.675 31.823 0.010 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 5.020 120.636 115.700 -0.139 0.000 3.148 214 S HA 0.320 4.790 4.470 0.001 0.000 0.246 214 S C -0.077 174.731 174.600 0.347 0.000 1.041 214 S CA 0.015 58.333 58.200 0.197 0.000 0.813 214 S CB 0.537 63.870 63.200 0.222 0.000 0.813 214 S HN 0.891 nan 8.310 nan 0.000 0.546 215 W N -0.230 121.033 121.300 -0.063 0.000 2.989 215 W HA 0.606 5.266 4.660 0.000 0.000 0.344 215 W C -0.878 175.571 176.519 -0.117 0.000 1.233 215 W CA -0.643 56.652 57.345 -0.083 0.000 1.187 215 W CB 0.386 29.768 29.460 -0.129 0.000 1.443 215 W HN 0.466 nan 8.180 nan 0.000 0.573 216 G N 0.564 109.508 108.800 0.239 0.000 2.702 216 G HA2 0.409 4.370 3.960 0.001 0.000 0.296 216 G HA3 0.409 4.370 3.960 0.001 0.000 0.296 216 G C -1.981 173.058 174.900 0.232 0.000 1.463 216 G CA -0.931 44.215 45.100 0.077 0.000 0.890 216 G HN 0.412 nan 8.290 nan 0.000 0.534 217 E N 0.937 121.270 120.200 0.221 0.000 1.941 217 E HA 0.462 4.813 4.350 0.001 0.000 0.275 217 E C 0.902 177.562 176.600 0.099 0.000 1.113 217 E CA 0.620 57.142 56.400 0.203 0.000 0.878 217 E CB 0.950 30.788 29.700 0.230 0.000 1.070 217 E HN 1.383 nan 8.360 nan 0.000 0.399 221 A N 1.845 124.672 122.820 0.011 0.000 2.832 221 A HA -0.220 4.101 4.320 0.001 0.000 0.280 221 A C 1.239 178.815 177.584 -0.013 0.000 1.464 221 A CA 1.904 53.943 52.037 0.004 0.000 0.804 221 A CB -1.197 17.815 19.000 0.021 0.000 1.020 221 A HN 0.899 nan 8.150 nan 0.000 0.563 222 R N -0.711 119.773 120.500 -0.028 0.000 0.815 222 R HA 0.319 4.660 4.340 0.001 0.000 0.063 222 R C 2.074 178.327 176.300 -0.079 0.000 0.638 222 R CA 0.338 56.416 56.100 -0.036 0.000 2.117 222 R CB -0.853 29.433 30.300 -0.024 0.000 0.568 222 R HN 1.395 nan 8.270 nan 0.000 0.775 223 G N 1.812 110.500 108.800 -0.187 0.000 2.374 223 G HA2 -0.298 3.662 3.960 0.001 0.000 0.322 223 G HA3 -0.298 3.662 3.960 0.001 0.000 0.322 223 G C 0.022 174.731 174.900 -0.319 0.000 0.986 223 G CA 1.348 46.318 45.100 -0.217 0.000 0.712 223 G HN 0.159 nan 8.290 nan 0.000 0.525 224 K N -1.003 119.162 120.400 -0.392 0.000 2.318 224 K HA 0.659 4.980 4.320 0.001 0.000 0.249 224 K C -0.918 175.397 176.600 -0.476 0.000 0.942 224 K CA -0.826 55.270 56.287 -0.319 0.000 0.808 224 K CB 1.721 34.149 32.500 -0.120 0.000 1.189 224 K HN 0.120 nan 8.250 nan 0.000 0.428 225 Y N -1.083 119.200 120.300 -0.028 0.000 2.598 225 Y HA 0.503 5.053 4.550 0.001 0.000 0.340 225 Y C 1.086 176.921 175.900 -0.108 0.000 1.038 225 Y CA -0.919 57.160 58.100 -0.034 0.000 1.100 225 Y CB 1.475 39.926 38.460 -0.015 0.000 1.281 225 Y HN 0.695 nan 8.280 nan 0.000 0.488 226 G N 1.479 110.329 108.800 0.083 0.000 2.467 226 G HA2 0.465 4.425 3.960 0.001 0.000 0.257 226 G HA3 0.465 4.425 3.960 0.001 0.000 0.257 226 G C -0.865 173.821 174.900 -0.356 0.000 1.227 226 G CA -0.346 44.656 45.100 -0.164 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 I N 1.061 121.183 120.570 -0.748 0.000 2.404 227 I HA 0.370 4.540 4.170 0.001 0.000 0.293 227 I C -0.908 174.626 176.117 -0.971 0.000 0.992 227 I CA -1.236 59.536 61.300 -0.880 0.000 1.149 227 I CB 1.188 38.257 38.000 -1.553 0.000 1.315 227 I HN 0.355 nan 8.210 nan 0.000 0.446 228 Y N 2.596 122.460 120.300 -0.727 0.000 2.446 228 Y HA 0.382 4.933 4.550 0.000 0.000 0.345 228 Y C 0.852 176.492 175.900 -0.434 0.000 0.984 228 Y CA -0.787 56.911 58.100 -0.670 0.000 1.058 228 Y CB 1.710 39.425 38.460 -1.241 0.000 1.220 228 Y HN 0.433 nan 8.280 nan 0.000 0.455 229 T N 2.946 117.508 114.554 0.013 0.000 2.916 229 T HA 0.057 4.407 4.350 0.001 0.000 0.303 229 T C -0.038 174.825 174.700 0.270 0.000 1.025 229 T CA -0.477 61.715 62.100 0.155 0.000 1.142 229 T CB 0.197 69.161 68.868 0.159 0.000 0.947 229 T HN 0.387 nan 8.240 nan 0.000 0.544 230 K N 3.722 124.333 120.400 0.352 0.000 2.250 230 K HA 0.227 4.547 4.320 0.001 0.000 0.285 230 K C 0.933 177.721 176.600 0.314 0.000 1.097 230 K CA -0.379 56.163 56.287 0.424 0.000 0.913 230 K CB 0.204 32.879 32.500 0.291 0.000 1.179 230 K HN 0.363 nan 8.250 nan 0.000 0.462 231 V N 3.218 123.332 119.914 0.332 0.000 2.490 231 V HA -0.265 3.856 4.120 0.001 0.000 0.250 231 V C 2.276 178.484 176.094 0.189 0.000 1.061 231 V CA 2.401 64.886 62.300 0.310 0.000 1.064 231 V CB -0.728 31.267 31.823 0.287 0.000 0.670 231 V HN 0.967 nan 8.190 nan 0.000 0.461 232 T N -0.940 113.657 114.554 0.073 0.000 2.803 232 T HA -0.169 4.181 4.350 0.001 0.000 0.269 232 T C 1.826 176.474 174.700 -0.086 0.000 1.052 232 T CA 1.394 63.491 62.100 -0.005 0.000 1.136 232 T CB -0.475 68.349 68.868 -0.073 0.000 0.864 232 T HN 0.494 nan 8.240 nan 0.000 0.467 233 A N 0.305 122.980 122.820 -0.242 0.000 2.119 233 A HA 0.312 4.632 4.320 0.001 0.000 0.217 233 A C 1.345 178.516 177.584 -0.688 0.000 1.153 233 A CA 0.474 52.175 52.037 -0.559 0.000 0.692 233 A CB -0.666 17.774 19.000 -0.934 0.000 0.799 233 A HN 0.561 nan 8.150 nan 0.000 0.458 234 F N -1.277 118.733 119.950 0.100 0.000 2.683 234 F HA 0.342 4.870 4.527 0.000 0.000 0.306 234 F C 1.289 177.260 175.800 0.284 0.000 1.102 234 F CA -0.585 57.542 58.000 0.212 0.000 1.244 234 F CB -0.152 38.955 39.000 0.179 0.000 1.029 234 F HN 0.033 nan 8.300 nan 0.000 0.545 235 L N -0.031 121.361 121.223 0.281 0.000 2.093 235 L HA -0.175 4.165 4.340 0.001 0.000 0.208 235 L C 2.597 179.599 176.870 0.219 0.000 1.085 235 L CA 1.448 56.428 54.840 0.233 0.000 0.755 235 L CB -0.315 41.832 42.059 0.146 0.000 0.904 235 L HN 0.111 nan 8.230 nan 0.000 0.435 236 K N -0.471 120.059 120.400 0.217 0.000 2.025 236 K HA -0.246 4.074 4.320 0.001 0.000 0.207 236 K C 2.107 178.853 176.600 0.244 0.000 1.049 236 K CA 1.517 57.914 56.287 0.183 0.000 0.933 236 K CB -0.305 32.294 32.500 0.165 0.000 0.714 236 K HN 0.250 nan 8.250 nan 0.000 0.438 237 W N 1.378 122.795 121.300 0.195 0.000 2.358 237 W HA -0.163 4.497 4.660 0.000 0.000 0.303 237 W C 1.436 178.030 176.519 0.126 0.000 1.208 237 W CA 1.566 59.033 57.345 0.203 0.000 1.274 237 W CB -0.092 29.607 29.460 0.399 0.000 1.138 237 W HN 0.028 nan 8.180 nan 0.000 0.515 238 I N 0.401 121.190 120.570 0.364 0.000 2.226 238 I HA -0.303 3.867 4.170 0.001 0.000 0.245 238 I C 2.097 178.134 176.117 -0.133 0.000 1.100 238 I CA 2.118 63.462 61.300 0.074 0.000 1.374 238 I CB -0.671 37.469 38.000 0.234 0.000 1.057 238 I HN -0.044 nan 8.210 nan 0.000 0.413 239 D N 0.653 121.031 120.400 -0.035 0.000 2.144 239 D HA -0.159 4.482 4.640 0.001 0.000 0.199 239 D C 2.353 178.563 176.300 -0.151 0.000 0.984 239 D CA 1.216 55.171 54.000 -0.074 0.000 0.834 239 D CB 0.115 40.912 40.800 -0.005 0.000 0.955 239 D HN 0.142 nan 8.370 nan 0.000 0.465 240 R N -0.162 120.233 120.500 -0.175 0.000 2.096 240 R HA -0.035 4.305 4.340 0.001 0.000 0.235 240 R C 2.354 178.457 176.300 -0.327 0.000 1.127 240 R CA 1.298 57.266 56.100 -0.221 0.000 0.968 240 R CB -0.228 29.948 30.300 -0.206 0.000 0.861 240 R HN 0.127 nan 8.270 nan 0.000 0.440 241 S N 0.905 116.299 115.700 -0.510 0.000 2.402 241 S HA -0.055 4.416 4.470 0.001 0.000 0.229 241 S C 1.828 176.115 174.600 -0.521 0.000 1.021 241 S CA 1.111 58.982 58.200 -0.548 0.000 0.974 241 S CB 0.002 62.749 63.200 -0.755 0.000 0.800 241 S HN 0.266 nan 8.310 nan 0.000 0.484 242 M N 0.574 119.829 119.600 -0.574 0.000 2.541 242 M HA 0.058 4.538 4.480 0.001 0.000 0.252 242 M C 1.773 177.871 176.300 -0.337 0.000 1.125 242 M CA 0.478 55.291 55.300 -0.812 0.000 1.091 242 M CB 0.141 32.362 32.600 -0.631 0.000 1.420 242 M HN 0.075 nan 8.290 nan 0.000 0.486 243 K N -0.742 119.535 120.400 -0.205 0.000 2.323 243 K HA 0.076 4.396 4.320 0.001 0.000 0.197 243 K C 1.810 178.373 176.600 -0.061 0.000 1.043 243 K CA 0.965 57.197 56.287 -0.092 0.000 0.997 243 K CB -0.652 31.799 32.500 -0.081 0.000 0.807 243 K HN 0.436 nan 8.250 nan 0.000 0.497 244 T N 0.221 114.725 114.554 -0.083 0.000 2.685 244 T HA -0.205 4.145 4.350 0.001 0.000 0.268 244 T C 1.253 175.949 174.700 -0.006 0.000 1.034 244 T CA 1.702 63.776 62.100 -0.043 0.000 1.149 244 T CB -0.292 68.549 68.868 -0.046 0.000 0.860 244 T HN 0.485 nan 8.240 nan 0.000 0.449 245 R N -0.519 120.017 120.500 0.059 0.000 3.923 245 R HA -0.136 4.204 4.340 0.001 0.000 0.435 245 R C 0.618 176.867 176.300 -0.084 0.000 0.241 245 R CA 0.510 56.622 56.100 0.021 0.000 1.381 245 R CB -1.438 28.849 30.300 -0.021 0.000 1.052 245 R HN 0.525 nan 8.270 nan 0.000 0.540 246 G N 0.191 108.884 108.800 -0.178 0.000 2.653 246 G HA2 0.431 4.392 3.960 0.001 0.000 0.265 246 G HA3 0.431 4.392 3.960 0.001 0.000 0.265 246 G C -0.243 174.588 174.900 -0.115 0.000 1.237 246 G CA -0.468 44.506 45.100 -0.210 0.000 0.946 246 G HN 0.424 nan 8.290 nan 0.000 0.522 247 L N 1.314 122.475 121.223 -0.103 0.000 2.456 247 L HA 0.210 4.550 4.340 0.001 0.000 0.272 247 L C -1.067 175.772 176.870 -0.053 0.000 1.189 247 L CA -1.300 53.501 54.840 -0.066 0.000 0.846 247 L CB -0.068 41.957 42.059 -0.056 0.000 1.111 247 L HN 0.402 nan 8.230 nan 0.000 0.475 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 248 P CB 0.000 31.685 31.700 -0.025 0.000 0.726