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 2nyy_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQPGGSLRLS cAASGFTFKY DYMYWVRQAP GKGLEWVATI DATA SEQUENCE SDGGSYTYYS DSVEGRFTTS RDNSKNTLYL QMNSLRAEDT AIYYcSRYRY DATA SEQUENCE DDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.069 176.094 -0.042 0.000 1.182 2 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 2 V CB 0.000 31.726 31.823 -0.163 0.000 1.184 3 Q N 3.680 123.501 119.800 0.034 0.000 2.630 3 Q HA 0.900 5.240 4.340 0.001 0.000 0.295 3 Q C -1.805 174.259 176.000 0.106 0.000 0.944 3 Q CA -1.089 54.756 55.803 0.070 0.000 0.766 3 Q CB 2.816 31.596 28.738 0.071 0.000 1.471 3 Q HN 0.402 nan 8.270 nan 0.000 0.416 4 L N 1.269 122.564 121.223 0.121 0.000 2.404 4 L HA 0.500 4.841 4.340 0.001 0.000 0.272 4 L C -0.932 175.999 176.870 0.102 0.000 0.980 4 L CA -0.884 54.024 54.840 0.113 0.000 0.836 4 L CB 2.064 44.209 42.059 0.143 0.000 1.238 4 L HN 0.526 nan 8.230 nan 0.000 0.408 5 Q N 4.473 124.312 119.800 0.065 0.000 2.372 5 Q HA 0.227 4.567 4.340 0.001 0.000 0.259 5 Q C -0.579 175.469 176.000 0.080 0.000 0.993 5 Q CA -0.269 55.577 55.803 0.071 0.000 0.854 5 Q CB 2.196 30.959 28.738 0.042 0.000 1.231 5 Q HN 0.580 nan 8.270 nan 0.000 0.462 6 E N 1.315 121.589 120.200 0.124 0.000 2.134 6 E HA 0.498 4.848 4.350 0.001 0.000 0.278 6 E C -0.893 175.787 176.600 0.134 0.000 0.959 6 E CA -0.465 56.036 56.400 0.168 0.000 0.783 6 E CB 1.201 31.069 29.700 0.280 0.000 1.095 6 E HN 0.377 nan 8.360 nan 0.000 0.399 7 S N 1.303 117.071 115.700 0.113 0.000 2.715 7 S HA 0.839 5.310 4.470 0.001 0.000 0.307 7 S C 0.805 175.433 174.600 0.048 0.000 1.119 7 S CA -0.399 57.841 58.200 0.067 0.000 0.937 7 S CB 1.654 64.883 63.200 0.047 0.000 1.150 7 S HN 0.985 nan 8.310 nan 0.000 0.521 8 G N -0.672 108.135 108.800 0.011 0.000 2.284 8 G HA2 0.013 3.973 3.960 0.001 0.000 0.201 8 G HA3 0.013 3.973 3.960 0.001 0.000 0.201 8 G C 0.439 175.308 174.900 -0.053 0.000 0.998 8 G CA -0.263 44.820 45.100 -0.028 0.000 0.651 8 G HN 1.289 nan 8.290 nan 0.000 0.489 9 G N 0.201 108.981 108.800 -0.033 0.000 2.491 9 G HA2 0.702 4.663 3.960 0.001 0.000 0.242 9 G HA3 0.702 4.663 3.960 0.001 0.000 0.242 9 G C 0.547 175.431 174.900 -0.028 0.000 1.266 9 G CA 0.999 46.078 45.100 -0.035 0.000 0.844 9 G HN 1.645 nan 8.290 nan 0.000 0.571 10 G N -0.141 108.644 108.800 -0.024 0.000 2.323 10 G HA2 0.462 4.422 3.960 0.001 0.000 0.291 10 G HA3 0.462 4.422 3.960 0.001 0.000 0.291 10 G C -1.590 173.317 174.900 0.011 0.000 1.278 10 G CA -0.738 44.356 45.100 -0.010 0.000 0.860 10 G HN 0.988 nan 8.290 nan 0.000 0.504 11 L N -0.055 121.188 121.223 0.033 0.000 2.395 11 L HA 0.855 5.196 4.340 0.001 0.000 0.269 11 L C -0.194 176.707 176.870 0.051 0.000 1.133 11 L CA -0.399 54.486 54.840 0.076 0.000 0.812 11 L CB 1.442 43.577 42.059 0.127 0.000 1.125 11 L HN 0.665 nan 8.230 nan 0.000 0.452 12 V N 3.712 123.663 119.914 0.061 0.000 2.950 12 V HA 0.268 4.389 4.120 0.001 0.000 0.295 12 V C -0.981 175.138 176.094 0.042 0.000 1.297 12 V CA -0.958 61.361 62.300 0.032 0.000 0.962 12 V CB 2.296 34.118 31.823 -0.001 0.000 1.081 12 V HN 0.737 nan 8.190 nan 0.000 0.432 13 Q N 3.845 123.661 119.800 0.026 0.000 2.352 13 Q HA 0.279 4.620 4.340 0.001 0.000 0.260 13 Q C -2.409 173.606 176.000 0.024 0.000 0.976 13 Q CA -1.665 54.153 55.803 0.025 0.000 0.881 13 Q CB 0.598 29.343 28.738 0.012 0.000 1.235 13 Q HN 0.386 nan 8.270 nan 0.000 0.419 14 P HA -0.090 nan 4.420 nan 0.000 0.263 14 P C 0.733 178.044 177.300 0.018 0.000 1.175 14 P CA 1.366 64.484 63.100 0.029 0.000 0.761 14 P CB 0.292 32.009 31.700 0.028 0.000 0.794 15 G N 1.675 110.487 108.800 0.019 0.000 2.234 15 G HA2 -0.212 3.749 3.960 0.001 0.000 0.260 15 G HA3 -0.212 3.749 3.960 0.001 0.000 0.260 15 G C 0.744 175.646 174.900 0.003 0.000 0.987 15 G CA 0.119 45.225 45.100 0.011 0.000 0.625 15 G HN 0.881 nan 8.290 nan 0.000 0.532 16 G N -0.571 108.230 108.800 0.001 0.000 2.489 16 G HA2 0.614 4.574 3.960 0.001 0.000 0.271 16 G HA3 0.614 4.574 3.960 0.001 0.000 0.271 16 G C 0.076 174.958 174.900 -0.029 0.000 1.427 16 G CA 0.842 45.934 45.100 -0.014 0.000 1.057 16 G HN 1.180 nan 8.290 nan 0.000 0.532 17 S N -1.977 113.692 115.700 -0.052 0.000 2.607 17 S HA 0.695 5.166 4.470 0.001 0.000 0.273 17 S C -1.557 172.975 174.600 -0.114 0.000 1.148 17 S CA -0.354 57.793 58.200 -0.089 0.000 0.833 17 S CB 1.987 65.137 63.200 -0.083 0.000 1.130 17 S HN 0.857 nan 8.310 nan 0.000 0.470 18 L N 1.253 122.373 121.223 -0.172 0.000 2.866 18 L HA 0.605 4.946 4.340 0.001 0.000 0.262 18 L C -1.800 174.919 176.870 -0.252 0.000 0.986 18 L CA -0.253 54.474 54.840 -0.188 0.000 0.925 18 L CB 1.833 43.775 42.059 -0.195 0.000 1.484 18 L HN 0.767 nan 8.230 nan 0.000 0.414 19 R N 3.718 124.093 120.500 -0.207 0.000 2.514 19 R HA 0.716 5.056 4.340 0.001 0.000 0.296 19 R C -1.868 174.344 176.300 -0.146 0.000 1.012 19 R CA -0.610 55.371 56.100 -0.198 0.000 0.897 19 R CB 1.108 31.326 30.300 -0.138 0.000 1.184 19 R HN 0.755 nan 8.270 nan 0.000 0.440 20 L N 2.267 123.367 121.223 -0.206 0.000 2.375 20 L HA 0.551 4.892 4.340 0.001 0.000 0.268 20 L C -0.238 176.696 176.870 0.107 0.000 1.058 20 L CA -0.876 53.891 54.840 -0.122 0.000 0.803 20 L CB 2.045 43.894 42.059 -0.350 0.000 1.212 20 L HN 0.640 nan 8.230 nan 0.000 0.451 21 S N 0.568 116.383 115.700 0.192 0.000 2.775 21 S HA 0.191 4.661 4.470 0.001 0.000 0.277 21 S C -0.809 173.893 174.600 0.170 0.000 1.156 21 S CA -0.577 57.737 58.200 0.189 0.000 1.081 21 S CB 1.263 64.565 63.200 0.170 0.000 1.054 21 S HN 0.668 nan 8.310 nan 0.000 0.482 22 c N 4.152 122.873 118.600 0.201 0.000 2.325 22 c HA 0.779 5.349 4.570 0.001 0.000 0.347 22 c C 0.698 174.743 174.090 -0.075 0.000 1.263 22 c CA -0.275 56.106 56.329 0.087 0.000 1.806 22 c CB -1.418 41.075 42.510 -0.028 0.000 2.405 22 c HN 0.933 nan 8.230 nan 0.000 0.537 23 A N 5.676 128.454 122.820 -0.070 0.000 2.253 23 A HA 0.729 5.049 4.320 0.001 0.000 0.316 23 A C 0.189 177.683 177.584 -0.150 0.000 1.327 23 A CA -0.108 51.839 52.037 -0.151 0.000 0.917 23 A CB 0.355 19.299 19.000 -0.094 0.000 1.162 23 A HN 1.550 nan 8.150 nan 0.000 0.535 24 A N 2.580 125.222 122.820 -0.297 0.000 2.306 24 A HA 0.808 5.128 4.320 0.001 0.000 0.314 24 A C 0.437 177.843 177.584 -0.296 0.000 1.164 24 A CA 0.197 52.088 52.037 -0.244 0.000 0.822 24 A CB 0.504 19.286 19.000 -0.363 0.000 1.130 24 A HN 1.967 nan 8.150 nan 0.000 0.496 25 S N 0.340 115.942 115.700 -0.164 0.000 2.588 25 S HA 0.714 5.185 4.470 0.001 0.000 0.275 25 S C 0.416 174.979 174.600 -0.061 0.000 1.130 25 S CA 0.231 58.334 58.200 -0.162 0.000 0.855 25 S CB 1.215 64.361 63.200 -0.091 0.000 1.116 25 S HN 2.624 nan 8.310 nan 0.000 0.472 26 G N 0.352 109.112 108.800 -0.067 0.000 2.159 26 G HA2 -0.067 3.894 3.960 0.001 0.000 0.256 26 G HA3 -0.067 3.894 3.960 0.001 0.000 0.256 26 G C -0.172 174.820 174.900 0.153 0.000 0.977 26 G CA 0.709 45.830 45.100 0.036 0.000 0.652 26 G HN 2.068 nan 8.290 nan 0.000 0.531 27 F N -3.402 116.511 119.950 -0.061 0.000 2.926 27 F HA 0.659 5.187 4.527 0.001 0.000 0.321 27 F C 0.036 175.847 175.800 0.019 0.000 1.168 27 F CA -0.648 57.334 58.000 -0.031 0.000 0.890 27 F CB 0.389 39.345 39.000 -0.073 0.000 1.357 27 F HN -0.027 nan 8.300 nan 0.000 0.468 28 T N 2.789 117.472 114.554 0.216 0.000 4.058 28 T HA 0.087 4.437 4.350 0.001 0.000 0.252 28 T C 0.905 175.634 174.700 0.049 0.000 1.264 28 T CA 0.016 62.151 62.100 0.057 0.000 1.094 28 T CB -1.075 67.909 68.868 0.194 0.000 1.316 28 T HN 0.555 nan 8.240 nan 0.000 0.872 29 F N 3.240 122.908 119.950 -0.470 0.000 2.063 29 F HA -0.351 4.176 4.527 0.001 0.000 0.296 29 F C 2.261 177.999 175.800 -0.104 0.000 1.093 29 F CA 1.948 59.755 58.000 -0.322 0.000 1.229 29 F CB -0.038 38.670 39.000 -0.488 0.000 0.971 29 F HN 0.356 nan 8.300 nan 0.000 0.491 30 K N -1.478 118.854 120.400 -0.113 0.000 2.574 30 K HA -0.180 4.140 4.320 0.001 0.000 0.193 30 K C 0.848 177.345 176.600 -0.173 0.000 1.035 30 K CA 1.268 57.439 56.287 -0.194 0.000 0.982 30 K CB -0.596 31.760 32.500 -0.240 0.000 0.795 30 K HN 0.391 nan 8.250 nan 0.000 0.491 31 Y N 1.048 121.342 120.300 -0.011 0.000 2.444 31 Y HA 0.263 4.814 4.550 0.001 0.000 0.252 31 Y C -0.075 175.859 175.900 0.056 0.000 1.091 31 Y CA -1.118 56.997 58.100 0.026 0.000 1.276 31 Y CB 0.521 39.015 38.460 0.056 0.000 1.170 31 Y HN 0.036 nan 8.280 nan 0.000 0.517 32 D N -0.380 120.121 120.400 0.169 0.000 2.168 32 D HA 0.119 4.759 4.640 0.001 0.000 0.246 32 D C -0.663 175.727 176.300 0.151 0.000 1.050 32 D CA -0.444 53.677 54.000 0.202 0.000 0.857 32 D CB 1.276 42.203 40.800 0.211 0.000 1.169 32 D HN -0.078 nan 8.370 nan 0.000 0.453 33 Y N 1.141 121.504 120.300 0.105 0.000 2.683 33 Y HA 0.025 4.576 4.550 0.001 0.000 0.340 33 Y C 0.837 176.792 175.900 0.091 0.000 1.245 33 Y CA 0.389 58.570 58.100 0.134 0.000 1.485 33 Y CB 0.456 39.052 38.460 0.227 0.000 1.328 33 Y HN 0.096 nan 8.280 nan 0.000 0.603 34 M N 3.574 123.311 119.600 0.228 0.000 2.327 34 M HA 0.279 4.760 4.480 0.001 0.000 0.298 34 M C -1.598 174.902 176.300 0.333 0.000 1.065 34 M CA -0.958 54.417 55.300 0.125 0.000 0.916 34 M CB 1.777 34.348 32.600 -0.049 0.000 1.630 34 M HN 0.447 nan 8.290 nan 0.000 0.442 35 Y N 0.207 120.465 120.300 -0.071 0.000 2.468 35 Y HA 0.491 5.041 4.550 0.001 0.000 0.342 35 Y C -0.892 174.941 175.900 -0.112 0.000 1.021 35 Y CA -1.497 56.630 58.100 0.046 0.000 1.079 35 Y CB 1.440 39.982 38.460 0.137 0.000 1.226 35 Y HN 0.641 nan 8.280 nan 0.000 0.460 36 W N 2.007 123.481 121.300 0.290 0.000 2.429 36 W HA 0.710 5.370 4.660 0.001 0.000 0.314 36 W C -1.068 175.590 176.519 0.232 0.000 1.062 36 W CA -0.576 56.913 57.345 0.239 0.000 1.211 36 W CB 1.645 31.234 29.460 0.215 0.000 1.305 36 W HN 0.090 nan 8.180 nan 0.000 0.476 37 V N 4.211 124.467 119.914 0.569 0.000 2.876 37 V HA 0.647 4.768 4.120 0.001 0.000 0.312 37 V C -0.318 176.048 176.094 0.453 0.000 1.085 37 V CA -1.304 61.297 62.300 0.502 0.000 0.945 37 V CB 2.077 34.252 31.823 0.585 0.000 1.017 37 V HN 0.596 nan 8.190 nan 0.000 0.428 38 R N 2.723 123.370 120.500 0.245 0.000 2.808 38 R HA 0.825 5.165 4.340 0.001 0.000 0.272 38 R C -1.333 175.001 176.300 0.056 0.000 0.995 38 R CA -0.897 55.170 56.100 -0.055 0.000 0.917 38 R CB 2.329 32.297 30.300 -0.553 0.000 1.217 38 R HN 0.660 nan 8.270 nan 0.000 0.471 39 Q N 2.194 121.993 119.800 -0.001 0.000 2.374 39 Q HA 0.436 4.777 4.340 0.001 0.000 0.250 39 Q C -1.433 174.582 176.000 0.024 0.000 0.918 39 Q CA -0.516 55.334 55.803 0.078 0.000 0.778 39 Q CB 2.098 30.958 28.738 0.203 0.000 1.328 39 Q HN 0.881 nan 8.270 nan 0.000 0.445 40 A N 4.931 127.766 122.820 0.024 0.000 2.531 40 A HA 0.355 4.675 4.320 0.001 0.000 0.236 40 A C -2.178 175.437 177.584 0.052 0.000 1.062 40 A CA -0.763 51.297 52.037 0.038 0.000 0.760 40 A CB -0.333 18.697 19.000 0.049 0.000 0.995 40 A HN 0.603 nan 8.150 nan 0.000 0.501 41 P HA 0.078 nan 4.420 nan 0.000 0.257 41 P C 0.838 178.174 177.300 0.061 0.000 1.153 41 P CA 2.268 65.401 63.100 0.055 0.000 0.762 41 P CB 0.083 31.816 31.700 0.055 0.000 0.743 42 G N 1.879 110.715 108.800 0.060 0.000 2.372 42 G HA2 -0.273 3.687 3.960 0.001 0.000 0.297 42 G HA3 -0.273 3.687 3.960 0.001 0.000 0.297 42 G C -0.064 174.868 174.900 0.054 0.000 1.005 42 G CA 0.495 45.629 45.100 0.057 0.000 1.173 42 G HN 0.679 nan 8.290 nan 0.000 0.511 43 K N -1.439 118.994 120.400 0.055 0.000 2.580 43 K HA 0.637 4.958 4.320 0.001 0.000 0.288 43 K C 0.840 177.474 176.600 0.056 0.000 1.041 43 K CA -0.426 55.892 56.287 0.053 0.000 0.855 43 K CB 0.656 33.189 32.500 0.055 0.000 1.543 43 K HN 0.597 nan 8.250 nan 0.000 0.388 44 G N 0.745 109.579 108.800 0.057 0.000 2.599 44 G HA2 0.376 4.337 3.960 0.001 0.000 0.264 44 G HA3 0.376 4.337 3.960 0.001 0.000 0.264 44 G C -0.567 174.384 174.900 0.086 0.000 1.200 44 G CA -0.599 44.539 45.100 0.063 0.000 0.896 44 G HN 0.362 nan 8.290 nan 0.000 0.536 45 L N 0.241 121.523 121.223 0.097 0.000 2.349 45 L HA 0.380 4.720 4.340 0.001 0.000 0.275 45 L C 0.483 177.458 176.870 0.175 0.000 1.115 45 L CA -0.018 54.910 54.840 0.148 0.000 0.820 45 L CB 1.137 43.285 42.059 0.147 0.000 1.135 45 L HN 0.536 nan 8.230 nan 0.000 0.445 46 E N 2.435 122.759 120.200 0.208 0.000 2.275 46 E HA 0.139 4.489 4.350 0.001 0.000 0.270 46 E C -1.693 175.094 176.600 0.311 0.000 0.882 46 E CA -0.812 55.721 56.400 0.221 0.000 0.758 46 E CB 1.681 31.465 29.700 0.140 0.000 1.195 46 E HN 0.474 nan 8.360 nan 0.000 0.419 47 W N 5.494 126.888 121.300 0.158 0.000 2.238 47 W HA 0.258 4.918 4.660 0.001 0.000 0.321 47 W C -0.426 176.200 176.519 0.178 0.000 1.293 47 W CA -0.106 57.345 57.345 0.177 0.000 1.204 47 W CB 0.981 30.514 29.460 0.121 0.000 1.167 47 W HN 0.351 nan 8.180 nan 0.000 0.553 48 V N 4.427 124.010 119.914 -0.551 0.000 2.743 48 V HA 0.501 4.621 4.120 0.001 0.000 0.237 48 V C 0.662 176.152 176.094 -1.008 0.000 1.113 48 V CA 0.861 62.856 62.300 -0.509 0.000 1.141 48 V CB -0.569 31.291 31.823 0.062 0.000 0.873 48 V HN 0.731 nan 8.190 nan 0.000 0.486 49 A N -0.902 121.383 122.820 -0.891 0.000 2.605 49 A HA 0.700 5.020 4.320 0.001 0.000 0.294 49 A C -0.772 176.867 177.584 0.092 0.000 1.062 49 A CA -0.268 51.527 52.037 -0.404 0.000 0.682 49 A CB 1.544 20.626 19.000 0.138 0.000 1.278 49 A HN 0.093 nan 8.150 nan 0.000 0.410 50 T N 1.142 115.825 114.554 0.215 0.000 2.893 50 T HA 0.700 5.050 4.350 0.001 0.000 0.291 50 T C -0.891 173.941 174.700 0.219 0.000 1.028 50 T CA -0.208 62.010 62.100 0.195 0.000 0.995 50 T CB 1.391 70.215 68.868 -0.074 0.000 1.051 50 T HN 0.789 nan 8.240 nan 0.000 0.470 51 I N 2.566 123.247 120.570 0.185 0.000 2.499 51 I HA 0.420 4.590 4.170 0.001 0.000 0.288 51 I C 0.363 176.341 176.117 -0.233 0.000 1.048 51 I CA -0.514 60.813 61.300 0.045 0.000 1.062 51 I CB 1.558 39.611 38.000 0.088 0.000 1.238 51 I HN 0.811 nan 8.210 nan 0.000 0.426 52 S N 4.253 119.670 115.700 -0.472 0.000 2.580 52 S HA 0.014 4.484 4.470 0.001 0.000 0.266 52 S C 1.037 175.342 174.600 -0.493 0.000 1.354 52 S CA 0.104 57.678 58.200 -1.043 0.000 1.008 52 S CB 0.729 63.654 63.200 -0.457 0.000 0.898 52 S HN 0.749 nan 8.310 nan 0.000 0.555 53 D N 1.714 121.885 120.400 -0.381 0.000 2.104 53 D HA -0.110 4.530 4.640 0.001 0.000 0.194 53 D C 1.821 178.057 176.300 -0.106 0.000 0.994 53 D CA 1.706 55.619 54.000 -0.144 0.000 0.830 53 D CB -1.349 39.479 40.800 0.047 0.000 0.959 53 D HN 0.721 nan 8.370 nan 0.000 0.452 54 G N -0.935 107.820 108.800 -0.075 0.000 2.744 54 G HA2 0.233 4.193 3.960 0.001 0.000 0.211 54 G HA3 0.233 4.193 3.960 0.001 0.000 0.211 54 G C 1.339 176.176 174.900 -0.106 0.000 1.143 54 G CA 0.581 45.639 45.100 -0.070 0.000 0.788 54 G HN 0.750 nan 8.290 nan 0.000 0.534 55 G N -0.461 108.259 108.800 -0.133 0.000 2.179 55 G HA2 -0.311 3.649 3.960 0.001 0.000 0.260 55 G HA3 -0.311 3.649 3.960 0.001 0.000 0.260 55 G C 1.344 176.146 174.900 -0.163 0.000 0.977 55 G CA 0.864 45.905 45.100 -0.100 0.000 0.641 55 G HN 0.534 nan 8.290 nan 0.000 0.533 56 S N -1.011 114.485 115.700 -0.341 0.000 2.496 56 S HA 0.291 4.762 4.470 0.001 0.000 0.224 56 S C 0.417 174.665 174.600 -0.586 0.000 0.996 56 S CA 0.581 58.449 58.200 -0.553 0.000 0.927 56 S CB 0.092 62.742 63.200 -0.917 0.000 0.774 56 S HN 0.592 nan 8.310 nan 0.000 0.524 57 Y N 1.580 121.843 120.300 -0.061 0.000 2.361 57 Y HA 0.509 5.059 4.550 0.001 0.000 0.337 57 Y C 0.240 176.061 175.900 -0.132 0.000 0.965 57 Y CA -1.109 56.932 58.100 -0.099 0.000 1.091 57 Y CB 1.622 40.068 38.460 -0.023 0.000 1.182 57 Y HN -0.069 nan 8.280 nan 0.000 0.450 58 T N -1.064 113.417 114.554 -0.122 0.000 2.907 58 T HA 0.733 5.084 4.350 0.001 0.000 0.292 58 T C -1.444 172.931 174.700 -0.542 0.000 1.043 58 T CA -0.970 60.999 62.100 -0.217 0.000 1.003 58 T CB 1.606 70.348 68.868 -0.210 0.000 1.084 58 T HN 0.405 nan 8.240 nan 0.000 0.483 59 Y N -0.125 119.969 120.300 -0.343 0.000 2.442 59 Y HA 0.645 5.196 4.550 0.001 0.000 0.344 59 Y C -0.977 174.659 175.900 -0.440 0.000 0.976 59 Y CA -1.192 56.803 58.100 -0.175 0.000 1.040 59 Y CB 2.040 40.598 38.460 0.163 0.000 1.228 59 Y HN 0.727 nan 8.280 nan 0.000 0.451 60 Y N 0.149 120.596 120.300 0.245 0.000 2.477 60 Y HA 0.452 5.003 4.550 0.001 0.000 0.347 60 Y C 0.061 175.900 175.900 -0.102 0.000 0.981 60 Y CA -1.415 56.632 58.100 -0.089 0.000 1.033 60 Y CB 2.241 40.679 38.460 -0.037 0.000 1.245 60 Y HN 0.589 nan 8.280 nan 0.000 0.455 61 S N -0.262 115.268 115.700 -0.284 0.000 2.562 61 S HA 0.002 4.472 4.470 0.001 0.000 0.281 61 S C 0.518 175.152 174.600 0.056 0.000 1.333 61 S CA -0.335 57.866 58.200 0.001 0.000 1.052 61 S CB 1.027 64.167 63.200 -0.101 0.000 0.884 61 S HN 0.857 nan 8.310 nan 0.000 0.506 62 D N 1.908 122.377 120.400 0.115 0.000 2.221 62 D HA -0.137 4.503 4.640 0.001 0.000 0.204 62 D C 2.137 178.434 176.300 -0.005 0.000 0.982 62 D CA 1.759 55.799 54.000 0.067 0.000 0.857 62 D CB -0.131 40.716 40.800 0.080 0.000 0.934 62 D HN 0.731 nan 8.370 nan 0.000 0.475 63 S N -0.797 114.887 115.700 -0.026 0.000 2.402 63 S HA -0.145 4.325 4.470 0.001 0.000 0.229 63 S C 1.898 176.382 174.600 -0.194 0.000 1.021 63 S CA 1.223 59.374 58.200 -0.081 0.000 0.974 63 S CB -0.325 62.839 63.200 -0.060 0.000 0.800 63 S HN 0.229 nan 8.310 nan 0.000 0.484 64 V N -1.320 118.430 119.914 -0.273 0.000 3.578 64 V HA 0.410 4.530 4.120 0.001 0.000 0.290 64 V C 0.421 176.292 176.094 -0.371 0.000 1.376 64 V CA -0.428 61.554 62.300 -0.530 0.000 1.083 64 V CB -0.989 30.278 31.823 -0.927 0.000 0.911 64 V HN 0.370 nan 8.190 nan 0.000 0.433 65 E N 1.463 121.549 120.200 -0.189 0.000 2.442 65 E HA 0.381 4.731 4.350 0.001 0.000 0.262 65 E C 1.403 177.907 176.600 -0.159 0.000 1.004 65 E CA 1.312 57.629 56.400 -0.139 0.000 0.928 65 E CB 0.272 29.971 29.700 -0.000 0.000 0.937 65 E HN 0.770 nan 8.360 nan 0.000 0.446 66 G N 3.492 112.183 108.800 -0.180 0.000 2.162 66 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 66 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 66 G C 0.840 175.676 174.900 -0.108 0.000 0.976 66 G CA 0.729 45.758 45.100 -0.117 0.000 0.655 66 G HN 0.644 nan 8.290 nan 0.000 0.533 67 R N -2.280 118.142 120.500 -0.131 0.000 2.851 67 R HA 0.375 4.715 4.340 0.001 0.000 0.177 67 R C -0.239 176.171 176.300 0.183 0.000 0.888 67 R CA -0.114 55.974 56.100 -0.018 0.000 1.326 67 R CB 0.428 30.686 30.300 -0.070 0.000 1.668 67 R HN 0.141 nan 8.270 nan 0.000 0.575 68 F N 0.942 120.718 119.950 -0.291 0.000 2.422 68 F HA 0.508 5.036 4.527 0.001 0.000 0.333 68 F C -0.104 175.426 175.800 -0.450 0.000 1.095 68 F CA -0.653 57.160 58.000 -0.311 0.000 1.038 68 F CB 2.119 40.961 39.000 -0.264 0.000 1.156 68 F HN -0.231 nan 8.300 nan 0.000 0.483 69 T N 0.858 115.346 114.554 -0.111 0.000 2.881 69 T HA 0.378 4.728 4.350 0.001 0.000 0.290 69 T C -0.443 174.329 174.700 0.121 0.000 1.000 69 T CA -0.656 61.430 62.100 -0.024 0.000 0.978 69 T CB 1.806 70.662 68.868 -0.020 0.000 0.997 69 T HN 0.573 nan 8.240 nan 0.000 0.443 70 T N 2.203 116.970 114.554 0.355 0.000 2.794 70 T HA 0.727 5.077 4.350 0.001 0.000 0.280 70 T C -0.393 174.483 174.700 0.292 0.000 0.987 70 T CA -0.404 61.902 62.100 0.343 0.000 0.993 70 T CB 0.365 69.511 68.868 0.464 0.000 0.939 70 T HN 0.738 nan 8.240 nan 0.000 0.449 71 S N 4.253 120.137 115.700 0.308 0.000 2.685 71 S HA 0.887 5.358 4.470 0.001 0.000 0.282 71 S C -0.967 173.844 174.600 0.353 0.000 1.159 71 S CA -1.275 57.087 58.200 0.270 0.000 0.833 71 S CB 1.876 65.198 63.200 0.204 0.000 1.151 71 S HN 1.071 nan 8.310 nan 0.000 0.485 72 R N -0.387 120.292 120.500 0.298 0.000 2.710 72 R HA 0.692 5.033 4.340 0.001 0.000 0.270 72 R C -2.443 174.019 176.300 0.271 0.000 1.021 72 R CA -0.677 55.599 56.100 0.294 0.000 0.889 72 R CB 1.483 31.925 30.300 0.236 0.000 1.243 72 R HN 0.577 nan 8.270 nan 0.000 0.464 73 D N 0.863 121.408 120.400 0.242 0.000 2.420 73 D HA 0.246 4.887 4.640 0.001 0.000 0.255 73 D C -0.332 176.045 176.300 0.128 0.000 1.185 73 D CA -0.562 53.545 54.000 0.178 0.000 0.904 73 D CB 1.254 42.184 40.800 0.216 0.000 1.102 73 D HN 0.539 nan 8.370 nan 0.000 0.534 74 N N 0.877 119.667 118.700 0.150 0.000 2.364 74 N HA -0.156 4.584 4.740 0.001 0.000 0.183 74 N C 1.742 177.269 175.510 0.028 0.000 1.022 74 N CA 1.065 54.213 53.050 0.162 0.000 0.883 74 N CB 0.092 38.638 38.487 0.099 0.000 0.965 74 N HN 0.510 nan 8.380 nan 0.000 0.438 75 S N -0.163 115.537 115.700 0.001 0.000 2.414 75 S HA 0.046 4.517 4.470 0.001 0.000 0.227 75 S C 1.199 175.755 174.600 -0.073 0.000 1.022 75 S CA 0.630 58.810 58.200 -0.033 0.000 0.958 75 S CB 0.115 63.306 63.200 -0.015 0.000 0.797 75 S HN -0.018 nan 8.310 nan 0.000 0.493 76 K N 1.991 122.339 120.400 -0.087 0.000 2.570 76 K HA 0.277 4.597 4.320 0.001 0.000 0.210 76 K C -0.410 176.022 176.600 -0.280 0.000 1.048 76 K CA -0.352 55.855 56.287 -0.133 0.000 1.167 76 K CB -0.664 31.795 32.500 -0.067 0.000 0.892 76 K HN 0.281 nan 8.250 nan 0.000 0.480 77 N N 2.199 120.662 118.700 -0.395 0.000 2.777 77 N HA -0.170 4.571 4.740 0.001 0.000 0.290 77 N C -0.816 174.070 175.510 -1.041 0.000 1.040 77 N CA 1.163 53.676 53.050 -0.896 0.000 0.819 77 N CB -0.689 37.340 38.487 -0.763 0.000 0.952 77 N HN 0.163 nan 8.380 nan 0.000 0.584 78 T N 0.695 114.732 114.554 -0.862 0.000 2.916 78 T HA 0.621 4.972 4.350 0.001 0.000 0.305 78 T C -0.461 173.991 174.700 -0.413 0.000 1.119 78 T CA -0.626 61.104 62.100 -0.616 0.000 1.008 78 T CB 2.330 70.887 68.868 -0.518 0.000 1.129 78 T HN 0.214 nan 8.240 nan 0.000 0.480 79 L N 2.332 123.354 121.223 -0.335 0.000 2.370 79 L HA 0.754 5.095 4.340 0.001 0.000 0.266 79 L C -1.888 174.936 176.870 -0.077 0.000 1.002 79 L CA -0.569 54.255 54.840 -0.028 0.000 0.818 79 L CB 1.496 43.661 42.059 0.177 0.000 1.325 79 L HN 0.727 nan 8.230 nan 0.000 0.418 80 Y N 4.217 124.765 120.300 0.413 0.000 2.462 80 Y HA 0.671 5.221 4.550 0.001 0.000 0.346 80 Y C -0.972 175.038 175.900 0.183 0.000 0.976 80 Y CA -0.916 57.342 58.100 0.263 0.000 1.044 80 Y CB 2.224 40.757 38.460 0.123 0.000 1.230 80 Y HN 0.430 nan 8.280 nan 0.000 0.455 81 L N 3.699 124.916 121.223 -0.010 0.000 2.442 81 L HA 0.428 4.768 4.340 0.001 0.000 0.261 81 L C -0.971 175.657 176.870 -0.405 0.000 1.000 81 L CA -0.690 53.894 54.840 -0.426 0.000 0.882 81 L CB 1.108 42.414 42.059 -1.255 0.000 1.207 81 L HN 0.615 nan 8.230 nan 0.000 0.443 82 Q N 4.229 123.871 119.800 -0.263 0.000 2.304 82 Q HA 0.539 4.879 4.340 0.001 0.000 0.260 82 Q C -1.122 174.615 176.000 -0.438 0.000 0.965 82 Q CA 0.740 56.374 55.803 -0.281 0.000 0.898 82 Q CB 0.974 29.614 28.738 -0.163 0.000 1.196 82 Q HN 0.714 nan 8.270 nan 0.000 0.402 83 M N 4.576 123.883 119.600 -0.488 0.000 2.122 83 M HA 0.456 4.936 4.480 0.001 0.000 0.269 83 M C -1.732 174.376 176.300 -0.320 0.000 0.954 83 M CA -0.434 54.416 55.300 -0.750 0.000 0.998 83 M CB 1.175 33.190 32.600 -0.975 0.000 1.755 83 M HN 0.613 nan 8.290 nan 0.000 0.459 84 N N 1.030 119.668 118.700 -0.103 0.000 2.312 84 N HA 0.428 5.168 4.740 0.001 0.000 0.296 84 N C -0.563 174.977 175.510 0.051 0.000 1.193 84 N CA -0.071 52.963 53.050 -0.027 0.000 0.773 84 N CB 2.004 40.471 38.487 -0.034 0.000 1.435 84 N HN 0.723 nan 8.380 nan 0.000 0.484 85 S N -0.728 114.984 115.700 0.019 0.000 3.447 85 S HA -0.221 4.250 4.470 0.001 0.000 0.371 85 S C 0.087 174.724 174.600 0.060 0.000 0.951 85 S CA 0.221 58.437 58.200 0.028 0.000 1.269 85 S CB -2.162 61.047 63.200 0.016 0.000 0.919 85 S HN 0.493 nan 8.310 nan 0.000 0.516 86 L N 0.910 122.174 121.223 0.067 0.000 2.485 86 L HA 0.310 4.650 4.340 0.001 0.000 0.275 86 L C 1.355 178.269 176.870 0.073 0.000 1.207 86 L CA 0.218 55.118 54.840 0.101 0.000 0.855 86 L CB 0.183 42.282 42.059 0.067 0.000 1.114 86 L HN 0.513 nan 8.230 nan 0.000 0.485 87 R N 1.345 121.895 120.500 0.083 0.000 2.923 87 R HA 0.517 4.858 4.340 0.001 0.000 0.252 87 R C 0.823 177.169 176.300 0.076 0.000 1.130 87 R CA -0.374 55.763 56.100 0.060 0.000 1.043 87 R CB 1.036 31.360 30.300 0.040 0.000 1.205 87 R HN 0.679 nan 8.270 nan 0.000 0.495 88 A N 0.969 123.829 122.820 0.066 0.000 1.917 88 A HA -0.211 4.109 4.320 0.001 0.000 0.219 88 A C 1.458 179.095 177.584 0.088 0.000 1.182 88 A CA 1.797 53.881 52.037 0.079 0.000 0.633 88 A CB -0.479 18.561 19.000 0.066 0.000 0.819 88 A HN 0.777 nan 8.150 nan 0.000 0.448 89 E N 0.490 120.734 120.200 0.073 0.000 2.478 89 E HA -0.070 4.280 4.350 0.001 0.000 0.198 89 E C 0.830 177.488 176.600 0.096 0.000 1.046 89 E CA 0.857 57.299 56.400 0.071 0.000 0.870 89 E CB -0.104 29.622 29.700 0.044 0.000 0.818 89 E HN 0.558 nan 8.360 nan 0.000 0.527 90 D N 0.194 120.675 120.400 0.135 0.000 2.347 90 D HA -0.034 4.606 4.640 0.001 0.000 0.215 90 D C 0.031 176.497 176.300 0.277 0.000 0.976 90 D CA 0.489 54.630 54.000 0.236 0.000 0.884 90 D CB -0.154 40.824 40.800 0.296 0.000 0.915 90 D HN 0.038 nan 8.370 nan 0.000 0.526 91 T N 1.548 116.216 114.554 0.189 0.000 2.822 91 T HA 0.361 4.711 4.350 0.001 0.000 0.288 91 T C 0.242 175.030 174.700 0.147 0.000 0.991 91 T CA 0.232 62.436 62.100 0.173 0.000 1.176 91 T CB 0.455 69.403 68.868 0.133 0.000 0.951 91 T HN 0.189 nan 8.240 nan 0.000 0.526 92 A N 3.865 126.782 122.820 0.161 0.000 2.550 92 A HA 0.532 4.852 4.320 0.001 0.000 0.295 92 A C -1.043 176.561 177.584 0.034 0.000 1.001 92 A CA -0.927 51.124 52.037 0.023 0.000 0.660 92 A CB 0.747 19.636 19.000 -0.184 0.000 1.308 92 A HN 0.708 nan 8.150 nan 0.000 0.426 93 I N 1.044 121.567 120.570 -0.077 0.000 2.428 93 I HA 0.321 4.491 4.170 0.001 0.000 0.289 93 I C -1.018 174.922 176.117 -0.295 0.000 1.019 93 I CA -0.125 61.098 61.300 -0.128 0.000 1.351 93 I CB 0.831 38.706 38.000 -0.208 0.000 1.412 93 I HN 0.609 nan 8.210 nan 0.000 0.513 94 Y N 5.669 125.869 120.300 -0.166 0.000 2.334 94 Y HA 0.402 4.952 4.550 0.001 0.000 0.336 94 Y C -0.690 175.254 175.900 0.074 0.000 0.960 94 Y CA -0.444 57.679 58.100 0.038 0.000 1.164 94 Y CB 1.051 39.559 38.460 0.079 0.000 1.155 94 Y HN 0.325 nan 8.280 nan 0.000 0.478 95 Y N 2.244 122.861 120.300 0.528 0.000 2.360 95 Y HA 0.483 5.033 4.550 0.001 0.000 0.337 95 Y C 0.328 176.427 175.900 0.332 0.000 1.039 95 Y CA -1.239 57.138 58.100 0.462 0.000 1.109 95 Y CB 1.081 39.875 38.460 0.557 0.000 1.201 95 Y HN 0.652 nan 8.280 nan 0.000 0.458 96 c N 1.038 119.710 118.600 0.119 0.000 2.365 96 c HA 0.918 5.488 4.570 0.001 0.000 0.351 96 c C 0.070 173.997 174.090 -0.272 0.000 1.240 96 c CA -0.766 55.293 56.329 -0.450 0.000 2.062 96 c CB 0.074 42.055 42.510 -0.882 0.000 2.387 96 c HN 0.887 nan 8.230 nan 0.000 0.537 97 S N 2.037 117.479 115.700 -0.431 0.000 2.564 97 S HA 0.643 5.113 4.470 0.001 0.000 0.274 97 S C -0.856 173.532 174.600 -0.353 0.000 1.124 97 S CA -0.793 57.063 58.200 -0.574 0.000 0.869 97 S CB 1.187 63.533 63.200 -1.423 0.000 1.105 97 S HN 1.199 nan 8.310 nan 0.000 0.472 98 R N 1.039 121.390 120.500 -0.249 0.000 2.390 98 R HA 0.356 4.696 4.340 0.001 0.000 0.291 98 R C -1.488 174.681 176.300 -0.218 0.000 1.070 98 R CA -0.518 55.496 56.100 -0.143 0.000 1.014 98 R CB 0.398 30.616 30.300 -0.136 0.000 1.007 98 R HN 0.798 nan 8.270 nan 0.000 0.466 99 Y N 4.324 124.440 120.300 -0.308 0.000 2.404 99 Y HA 0.237 4.787 4.550 0.001 0.000 0.344 99 Y C -0.251 175.569 175.900 -0.134 0.000 0.970 99 Y CA -0.735 57.150 58.100 -0.358 0.000 1.180 99 Y CB 0.585 38.712 38.460 -0.554 0.000 1.138 99 Y HN 0.596 nan 8.280 nan 0.000 0.510 100 R N 6.393 126.567 120.500 -0.544 0.000 2.291 100 R HA 0.061 4.401 4.340 0.001 0.000 0.333 100 R C -1.170 174.859 176.300 -0.452 0.000 1.082 100 R CA -0.271 55.622 56.100 -0.345 0.000 0.948 100 R CB -0.070 30.059 30.300 -0.285 0.000 1.009 100 R HN 0.780 nan 8.270 nan 0.000 0.460 101 Y N 3.518 123.693 120.300 -0.209 0.000 2.526 101 Y HA -0.023 4.527 4.550 0.001 0.000 0.330 101 Y C -0.153 175.682 175.900 -0.109 0.000 1.156 101 Y CA 0.329 58.383 58.100 -0.076 0.000 1.419 101 Y CB 0.793 39.278 38.460 0.042 0.000 1.250 101 Y HN 0.579 nan 8.280 nan 0.000 0.540 102 D N 4.675 124.693 120.400 -0.637 0.000 2.683 102 D HA 0.183 4.823 4.640 0.001 0.000 0.309 102 D C -0.733 175.316 176.300 -0.419 0.000 1.238 102 D CA -0.128 53.373 54.000 -0.833 0.000 0.936 102 D CB 0.149 40.116 40.800 -1.388 0.000 1.001 102 D HN 0.661 nan 8.370 nan 0.000 0.505 103 D N 0.503 120.598 120.400 -0.509 0.000 3.203 103 D HA 0.516 5.157 4.640 0.001 0.000 0.249 103 D C 0.181 176.235 176.300 -0.411 0.000 1.522 103 D CA 0.355 54.123 54.000 -0.388 0.000 1.248 103 D CB 0.301 40.892 40.800 -0.349 0.000 1.126 103 D HN 0.321 nan 8.370 nan 0.000 0.326 104 A N -0.364 122.005 122.820 -0.753 0.000 2.515 104 A HA 0.572 4.892 4.320 0.001 0.000 0.292 104 A C -1.593 175.688 177.584 -0.504 0.000 1.065 104 A CA -0.649 51.137 52.037 -0.419 0.000 0.641 104 A CB 0.497 19.384 19.000 -0.188 0.000 1.306 104 A HN 0.044 nan 8.150 nan 0.000 0.441 105 M N 2.269 121.770 119.600 -0.165 0.000 2.108 105 M HA 0.228 4.709 4.480 0.001 0.000 0.347 105 M C 0.168 176.439 176.300 -0.049 0.000 1.326 105 M CA -0.197 54.977 55.300 -0.210 0.000 1.126 105 M CB 0.479 32.929 32.600 -0.250 0.000 1.606 105 M HN 0.792 nan 8.290 nan 0.000 0.462 106 D N 1.832 122.138 120.400 -0.157 0.000 2.422 106 D HA -0.019 4.622 4.640 0.001 0.000 0.218 106 D C -0.296 175.888 176.300 -0.194 0.000 1.047 106 D CA 0.679 54.583 54.000 -0.159 0.000 0.885 106 D CB 0.169 40.776 40.800 -0.322 0.000 1.035 106 D HN 0.400 nan 8.370 nan 0.000 0.502 107 Y N -0.601 119.674 120.300 -0.041 0.000 2.393 107 Y HA 0.458 5.008 4.550 0.001 0.000 0.341 107 Y C -0.765 175.148 175.900 0.021 0.000 0.988 107 Y CA -1.061 57.055 58.100 0.026 0.000 1.078 107 Y CB 1.471 39.834 38.460 -0.162 0.000 1.203 107 Y HN -0.222 nan 8.280 nan 0.000 0.453 108 W N 0.866 122.235 121.300 0.116 0.000 2.950 108 W HA 0.680 5.341 4.660 0.001 0.000 0.340 108 W C 0.163 176.773 176.519 0.152 0.000 1.139 108 W CA -1.307 56.098 57.345 0.100 0.000 1.188 108 W CB 1.161 30.623 29.460 0.004 0.000 1.426 108 W HN 0.649 nan 8.180 nan 0.000 0.531 109 G N 0.415 109.471 108.800 0.425 0.000 2.543 109 G HA2 0.346 4.307 3.960 0.001 0.000 0.290 109 G HA3 0.346 4.307 3.960 0.001 0.000 0.290 109 G C 0.241 175.397 174.900 0.426 0.000 1.310 109 G CA -0.383 44.927 45.100 0.349 0.000 1.025 109 G HN 0.479 nan 8.290 nan 0.000 0.502 110 Q N -0.792 119.195 119.800 0.312 0.000 2.230 110 Q HA 0.352 4.693 4.340 0.001 0.000 0.202 110 Q C 1.260 177.457 176.000 0.329 0.000 0.963 110 Q CA 0.595 56.574 55.803 0.294 0.000 0.866 110 Q CB -0.530 28.313 28.738 0.174 0.000 0.931 110 Q HN 1.546 nan 8.270 nan 0.000 0.452 111 G N -1.161 107.778 108.800 0.233 0.000 2.661 111 G HA2 0.057 4.017 3.960 0.001 0.000 0.685 111 G HA3 0.057 4.017 3.960 0.001 0.000 0.685 111 G C -0.821 174.076 174.900 -0.005 0.000 1.298 111 G CA -0.436 44.596 45.100 -0.113 0.000 0.855 111 G HN 0.404 nan 8.290 nan 0.000 0.560 112 T N -0.687 113.856 114.554 -0.018 0.000 3.041 112 T HA 0.529 4.879 4.350 0.001 0.000 0.321 112 T C -1.025 173.707 174.700 0.053 0.000 1.184 112 T CA -0.278 61.846 62.100 0.040 0.000 1.050 112 T CB 1.259 70.174 68.868 0.079 0.000 1.159 112 T HN 1.575 nan 8.240 nan 0.000 0.469 113 L N 6.092 127.336 121.223 0.034 0.000 2.281 113 L HA 0.690 5.030 4.340 0.001 0.000 0.285 113 L C -0.786 176.124 176.870 0.066 0.000 1.074 113 L CA -0.044 54.826 54.840 0.050 0.000 0.817 113 L CB 0.880 42.945 42.059 0.012 0.000 1.168 113 L HN 0.470 nan 8.230 nan 0.000 0.434 114 V N 4.547 124.543 119.914 0.137 0.000 2.347 114 V HA 0.485 4.605 4.120 0.001 0.000 0.280 114 V C -0.081 176.082 176.094 0.114 0.000 1.021 114 V CA -0.444 61.913 62.300 0.094 0.000 0.847 114 V CB 1.501 33.359 31.823 0.058 0.000 0.990 114 V HN 0.876 nan 8.190 nan 0.000 0.444 115 T N 4.239 118.840 114.554 0.077 0.000 2.786 115 T HA 0.560 4.910 4.350 0.001 0.000 0.283 115 T C -0.395 174.378 174.700 0.120 0.000 0.992 115 T CA -0.516 61.643 62.100 0.098 0.000 0.954 115 T CB 1.615 70.523 68.868 0.067 0.000 0.934 115 T HN 0.260 nan 8.240 nan 0.000 0.440 116 V N 3.136 123.132 119.914 0.136 0.000 2.313 116 V HA 0.766 4.886 4.120 0.001 0.000 0.278 116 V C -0.026 176.150 176.094 0.136 0.000 1.017 116 V CA -0.348 62.023 62.300 0.120 0.000 0.823 116 V CB 0.932 32.818 31.823 0.105 0.000 1.010 116 V HN 1.003 nan 8.190 nan 0.000 0.443 117 S N 2.813 118.592 115.700 0.132 0.000 2.556 117 S HA 0.301 4.772 4.470 0.001 0.000 0.280 117 S C 0.615 175.249 174.600 0.056 0.000 1.141 117 S CA -0.257 58.014 58.200 0.118 0.000 0.883 117 S CB 2.196 65.533 63.200 0.228 0.000 1.103 117 S HN 0.508 nan 8.310 nan 0.000 0.453 118 S N 1.847 117.552 115.700 0.007 0.000 2.561 118 S HA 0.262 4.732 4.470 0.001 0.000 0.225 118 S C 1.072 175.629 174.600 -0.072 0.000 0.977 118 S CA 0.616 58.803 58.200 -0.022 0.000 0.926 118 S CB -0.401 62.784 63.200 -0.026 0.000 0.769 118 S HN 0.927 nan 8.310 nan 0.000 0.533 119 A N 1.320 124.050 122.820 -0.151 0.000 2.346 119 A HA 0.541 4.861 4.320 0.001 0.000 0.255 119 A C 0.429 177.887 177.584 -0.210 0.000 1.113 119 A CA -0.161 51.684 52.037 -0.320 0.000 0.798 119 A CB 0.255 18.767 19.000 -0.813 0.000 1.073 119 A HN 0.293 nan 8.150 nan 0.000 0.502 120 S N -0.770 114.801 115.700 -0.215 0.000 2.532 120 S HA 0.503 4.973 4.470 0.001 0.000 0.301 120 S C -0.235 174.411 174.600 0.077 0.000 1.083 120 S CA -0.529 57.650 58.200 -0.036 0.000 1.025 120 S CB 1.560 64.746 63.200 -0.025 0.000 1.056 120 S HN 0.742 nan 8.310 nan 0.000 0.494 121 T N 3.541 118.201 114.554 0.178 0.000 2.831 121 T HA 0.113 4.464 4.350 0.001 0.000 0.291 121 T C -0.069 174.766 174.700 0.225 0.000 0.981 121 T CA 0.461 62.722 62.100 0.269 0.000 1.174 121 T CB -0.170 68.809 68.868 0.185 0.000 0.929 121 T HN 0.325 nan 8.240 nan 0.000 0.532 122 K N 1.907 122.490 120.400 0.305 0.000 2.292 122 K HA 0.511 4.831 4.320 0.001 0.000 0.257 122 K C 0.581 177.364 176.600 0.306 0.000 0.940 122 K CA -0.723 55.706 56.287 0.237 0.000 0.811 122 K CB 1.979 34.589 32.500 0.183 0.000 1.120 122 K HN 0.734 nan 8.250 nan 0.000 0.428 123 G N 3.395 112.338 108.800 0.239 0.000 2.527 123 G HA2 0.265 4.226 3.960 0.001 0.000 0.248 123 G HA3 0.265 4.226 3.960 0.001 0.000 0.248 123 G C -2.378 172.583 174.900 0.101 0.000 1.231 123 G CA -0.759 44.469 45.100 0.215 0.000 0.838 123 G HN 0.302 nan 8.290 nan 0.000 0.570 124 P HA 0.343 nan 4.420 nan 0.000 0.280 124 P C -0.447 176.807 177.300 -0.077 0.000 1.272 124 P CA -0.584 62.518 63.100 0.003 0.000 0.819 124 P CB 1.549 33.183 31.700 -0.110 0.000 1.122 125 S N -0.446 115.176 115.700 -0.131 0.000 2.541 125 S HA 0.438 4.909 4.470 0.001 0.000 0.283 125 S C -0.217 174.023 174.600 -0.600 0.000 1.196 125 S CA -0.576 57.391 58.200 -0.389 0.000 1.062 125 S CB 0.702 63.634 63.200 -0.447 0.000 1.009 125 S HN 0.186 nan 8.310 nan 0.000 0.502 126 V N 3.800 123.309 119.914 -0.676 0.000 2.409 126 V HA 0.511 4.631 4.120 0.001 0.000 0.291 126 V C -1.035 174.719 176.094 -0.566 0.000 1.020 126 V CA -0.525 61.475 62.300 -0.500 0.000 0.848 126 V CB 0.335 32.006 31.823 -0.254 0.000 0.990 126 V HN 0.777 nan 8.190 nan 0.000 0.430 127 F N 6.090 126.059 119.950 0.032 0.000 2.508 127 F HA 0.655 5.182 4.527 0.001 0.000 0.325 127 F C -2.104 173.730 175.800 0.057 0.000 1.090 127 F CA -2.543 55.482 58.000 0.041 0.000 0.945 127 F CB 2.413 41.439 39.000 0.043 0.000 1.156 127 F HN 0.305 nan 8.300 nan 0.000 0.463 128 P HA 0.314 nan 4.420 nan 0.000 0.278 128 P C -1.078 176.331 177.300 0.182 0.000 1.258 128 P CA -0.407 62.809 63.100 0.193 0.000 0.811 128 P CB 1.610 33.406 31.700 0.160 0.000 1.063 129 L N 0.867 122.191 121.223 0.167 0.000 2.384 129 L HA 0.473 4.814 4.340 0.001 0.000 0.261 129 L C 0.488 177.417 176.870 0.099 0.000 1.024 129 L CA -0.866 54.048 54.840 0.124 0.000 0.899 129 L CB 0.984 43.121 42.059 0.130 0.000 1.243 129 L HN 0.355 nan 8.230 nan 0.000 0.449 130 A N 4.547 127.415 122.820 0.080 0.000 2.450 130 A HA 0.487 4.807 4.320 0.001 0.000 0.255 130 A C -2.040 175.569 177.584 0.042 0.000 1.096 130 A CA -0.931 51.146 52.037 0.066 0.000 0.778 130 A CB -0.339 18.697 19.000 0.060 0.000 1.031 130 A HN 0.430 nan 8.150 nan 0.000 0.494 131 P HA 0.035 nan 4.420 nan 0.000 0.267 131 P C 0.101 177.408 177.300 0.012 0.000 1.328 131 P CA 0.087 63.192 63.100 0.008 0.000 0.990 131 P CB 0.187 31.880 31.700 -0.012 0.000 1.168 132 S N 3.582 119.289 115.700 0.011 0.000 3.959 132 S HA -0.079 4.391 4.470 0.001 0.000 0.473 132 S C 0.998 175.603 174.600 0.007 0.000 1.041 132 S CA 1.025 59.230 58.200 0.009 0.000 1.364 132 S CB -1.126 62.078 63.200 0.005 0.000 0.851 132 S HN 0.636 nan 8.310 nan 0.000 0.543 133 S N 3.891 119.598 115.700 0.012 0.000 4.116 133 S HA -0.366 4.105 4.470 0.001 0.000 0.623 133 S C 1.793 176.398 174.600 0.008 0.000 1.933 133 S CA 2.631 60.837 58.200 0.012 0.000 4.224 133 S CB -2.109 61.098 63.200 0.011 0.000 0.208 133 S HN 1.811 nan 8.310 nan 0.000 0.527 134 K N 0.450 120.854 120.400 0.006 0.000 2.227 134 K HA -0.122 4.198 4.320 0.001 0.000 0.208 134 K C 1.306 177.908 176.600 0.003 0.000 1.045 134 K CA 2.897 59.186 56.287 0.005 0.000 0.931 134 K CB -1.575 30.927 32.500 0.003 0.000 0.721 134 K HN 1.463 nan 8.250 nan 0.000 0.469 135 S N 1.155 116.856 115.700 0.003 0.000 2.702 135 S HA 0.111 4.582 4.470 0.001 0.000 0.314 135 S C 0.877 175.479 174.600 0.003 0.000 1.244 135 S CA 0.367 58.568 58.200 0.001 0.000 1.058 135 S CB -0.239 62.960 63.200 -0.001 0.000 0.783 135 S HN 0.852 nan 8.310 nan 0.000 0.503 136 T N 2.198 116.754 114.554 0.002 0.000 2.990 136 T HA 0.768 5.118 4.350 0.001 0.000 0.296 136 T C 0.356 175.055 174.700 -0.001 0.000 1.189 136 T CA -0.128 61.972 62.100 0.000 0.000 0.938 136 T CB 0.275 69.144 68.868 0.002 0.000 1.994 136 T HN 1.558 nan 8.240 nan 0.000 0.584 137 S N -0.888 114.810 115.700 -0.002 0.000 3.967 137 S HA 0.534 5.004 4.470 0.001 0.000 0.099 137 S C -0.093 174.506 174.600 -0.001 0.000 0.849 137 S CA -0.452 57.748 58.200 -0.001 0.000 0.813 137 S CB -0.611 nan 63.200 nan 0.000 1.137 137 S HN 1.388 nan 8.310 nan 0.000 0.698 138 G N -0.348 108.451 108.800 -0.002 0.000 2.815 138 G HA2 0.928 4.888 3.960 0.001 0.000 0.305 138 G HA3 0.928 4.888 3.960 0.001 0.000 0.305 138 G C 0.465 175.362 174.900 -0.006 0.000 1.277 138 G CA 0.338 45.435 45.100 -0.004 0.000 0.795 138 G HN 1.240 nan 8.290 nan 0.000 0.528 139 G N -1.798 106.996 108.800 -0.009 0.000 2.534 139 G HA2 0.420 4.381 3.960 0.001 0.000 0.220 139 G HA3 0.420 4.381 3.960 0.001 0.000 0.220 139 G C 0.161 175.056 174.900 -0.008 0.000 1.699 139 G CA 1.131 46.227 45.100 -0.007 0.000 0.769 139 G HN 1.676 nan 8.290 nan 0.000 0.632 140 T N 0.022 114.567 114.554 -0.015 0.000 2.779 140 T HA 0.180 4.530 4.350 0.001 0.000 0.479 140 T C -0.288 174.393 174.700 -0.032 0.000 0.792 140 T CA 0.372 62.456 62.100 -0.027 0.000 2.536 140 T CB -1.593 67.263 68.868 -0.019 0.000 1.697 140 T HN 1.398 nan 8.240 nan 0.000 0.590 141 A N 1.955 124.745 122.820 -0.050 0.000 2.380 141 A HA 0.996 5.317 4.320 0.001 0.000 0.315 141 A C 0.046 177.573 177.584 -0.094 0.000 1.101 141 A CA -0.097 51.908 52.037 -0.054 0.000 0.771 141 A CB 1.853 20.828 19.000 -0.040 0.000 1.287 141 A HN 1.520 nan 8.150 nan 0.000 0.436 142 A N 0.492 123.265 122.820 -0.079 0.000 2.337 142 A HA 0.887 5.207 4.320 0.001 0.000 0.331 142 A C -0.720 176.806 177.584 -0.096 0.000 1.137 142 A CA -0.384 51.592 52.037 -0.102 0.000 0.807 142 A CB 0.807 19.777 19.000 -0.051 0.000 1.250 142 A HN 2.163 nan 8.150 nan 0.000 0.468 143 L N -1.488 119.651 121.223 -0.140 0.000 2.671 143 L HA 1.051 5.391 4.340 0.001 0.000 0.259 143 L C -0.135 176.696 176.870 -0.066 0.000 1.021 143 L CA 0.258 55.044 54.840 -0.089 0.000 0.871 143 L CB 1.376 43.356 42.059 -0.131 0.000 1.472 143 L HN 1.544 nan 8.230 nan 0.000 0.410 144 G N -1.159 107.713 108.800 0.121 0.000 2.428 144 G HA2 0.549 4.510 3.960 0.001 0.000 0.305 144 G HA3 0.549 4.510 3.960 0.001 0.000 0.305 144 G C -1.976 173.174 174.900 0.417 0.000 1.260 144 G CA -0.139 45.165 45.100 0.339 0.000 0.853 144 G HN 0.832 nan 8.290 nan 0.000 0.480 145 c N -0.388 118.445 118.600 0.388 0.000 2.535 145 c HA 0.677 5.248 4.570 0.001 0.000 0.319 145 c C -0.555 173.656 174.090 0.201 0.000 1.171 145 c CA -0.515 55.955 56.329 0.235 0.000 1.394 145 c CB 0.597 43.167 42.510 0.099 0.000 1.990 145 c HN 0.763 nan 8.230 nan 0.000 0.466 146 L N 5.204 126.545 121.223 0.197 0.000 2.255 146 L HA 0.657 4.998 4.340 0.001 0.000 0.289 146 L C -0.534 176.429 176.870 0.155 0.000 1.046 146 L CA 0.284 55.251 54.840 0.212 0.000 0.816 146 L CB 0.912 43.144 42.059 0.288 0.000 1.197 146 L HN 0.518 nan 8.230 nan 0.000 0.427 147 V N 5.006 124.993 119.914 0.122 0.000 2.347 147 V HA 0.555 4.675 4.120 0.001 0.000 0.280 147 V C -0.156 176.047 176.094 0.181 0.000 1.021 147 V CA -0.648 61.681 62.300 0.049 0.000 0.847 147 V CB 1.098 32.896 31.823 -0.042 0.000 0.990 147 V HN 0.716 nan 8.190 nan 0.000 0.444 148 K N 3.266 123.761 120.400 0.158 0.000 2.427 148 K HA 0.555 4.875 4.320 0.001 0.000 0.252 148 K C -0.863 175.870 176.600 0.222 0.000 0.931 148 K CA -0.273 56.156 56.287 0.236 0.000 0.793 148 K CB 1.268 33.966 32.500 0.330 0.000 1.211 148 K HN 0.547 nan 8.250 nan 0.000 0.426 149 D N 2.972 123.489 120.400 0.194 0.000 2.990 149 D HA -0.219 4.422 4.640 0.001 0.000 0.245 149 D C -1.253 175.155 176.300 0.181 0.000 1.120 149 D CA 1.311 55.389 54.000 0.131 0.000 0.838 149 D CB -1.364 39.510 40.800 0.123 0.000 1.000 149 D HN 0.535 nan 8.370 nan 0.000 0.420 150 Y N -1.643 118.689 120.300 0.053 0.000 2.570 150 Y HA 0.812 5.363 4.550 0.001 0.000 0.345 150 Y C -1.023 175.000 175.900 0.204 0.000 1.014 150 Y CA -1.636 56.458 58.100 -0.010 0.000 1.063 150 Y CB 1.686 39.918 38.460 -0.379 0.000 1.272 150 Y HN -0.013 nan 8.280 nan 0.000 0.477 151 F N 3.424 123.483 119.950 0.181 0.000 2.615 151 F HA 0.676 5.204 4.527 0.001 0.000 0.312 151 F C -2.913 173.123 175.800 0.393 0.000 1.119 151 F CA -2.139 56.005 58.000 0.240 0.000 0.979 151 F CB 2.615 41.707 39.000 0.153 0.000 1.266 151 F HN 0.412 nan 8.300 nan 0.000 0.444 152 P HA 0.236 nan 4.420 nan 0.000 0.301 152 P C -0.989 176.261 177.300 -0.083 0.000 1.309 152 P CA -0.340 62.417 63.100 -0.571 0.000 0.782 152 P CB 0.990 32.402 31.700 -0.480 0.000 1.282 153 E N 0.332 120.303 120.200 -0.381 0.000 2.408 153 E HA 0.168 4.518 4.350 0.001 0.000 0.259 153 E C -1.809 174.773 176.600 -0.030 0.000 1.110 153 E CA -0.762 55.525 56.400 -0.189 0.000 0.929 153 E CB -0.284 29.152 29.700 -0.440 0.000 0.971 153 E HN 0.408 nan 8.360 nan 0.000 0.438 154 P HA 0.233 nan 4.420 nan 0.000 0.287 154 P C -0.627 176.741 177.300 0.112 0.000 1.290 154 P CA -0.601 62.532 63.100 0.056 0.000 0.889 154 P CB 1.354 33.059 31.700 0.007 0.000 1.190 155 V N -1.826 118.067 119.914 -0.036 0.000 3.096 155 V HA 0.928 5.049 4.120 0.001 0.000 0.319 155 V C -0.186 175.853 176.094 -0.091 0.000 1.082 155 V CA -0.548 61.652 62.300 -0.166 0.000 1.022 155 V CB 1.092 32.598 31.823 -0.528 0.000 1.103 155 V HN 0.823 nan 8.190 nan 0.000 0.455 156 T N -0.449 114.050 114.554 -0.092 0.000 2.912 156 T HA 0.807 5.158 4.350 0.001 0.000 0.299 156 T C -0.797 173.846 174.700 -0.095 0.000 1.052 156 T CA -0.642 61.419 62.100 -0.065 0.000 0.996 156 T CB 1.418 70.261 68.868 -0.041 0.000 1.070 156 T HN 0.948 nan 8.240 nan 0.000 0.465 157 V N 1.925 121.791 119.914 -0.081 0.000 2.864 157 V HA 0.948 5.068 4.120 0.001 0.000 0.314 157 V C 0.010 176.032 176.094 -0.119 0.000 1.073 157 V CA -0.760 61.456 62.300 -0.140 0.000 0.956 157 V CB 1.798 33.547 31.823 -0.125 0.000 1.023 157 V HN 1.371 nan 8.190 nan 0.000 0.435 158 S N 1.097 116.664 115.700 -0.223 0.000 2.596 158 S HA 0.769 5.239 4.470 0.001 0.000 0.270 158 S C -2.132 172.301 174.600 -0.278 0.000 1.155 158 S CA -0.843 57.287 58.200 -0.115 0.000 0.827 158 S CB 1.617 64.792 63.200 -0.041 0.000 1.130 158 S HN 0.558 nan 8.310 nan 0.000 0.467 159 W N 1.059 122.369 121.300 0.017 0.000 2.656 159 W HA 0.573 5.234 4.660 0.001 0.000 0.327 159 W C -0.091 176.453 176.519 0.042 0.000 1.041 159 W CA -0.188 57.181 57.345 0.040 0.000 1.229 159 W CB 1.012 30.505 29.460 0.054 0.000 1.397 159 W HN 0.874 nan 8.180 nan 0.000 0.479 160 N N 1.781 120.630 118.700 0.247 0.000 2.727 160 N HA -0.249 4.492 4.740 0.001 0.000 0.249 160 N C 0.078 175.637 175.510 0.082 0.000 1.048 160 N CA 1.715 54.853 53.050 0.147 0.000 0.714 160 N CB -1.697 36.886 38.487 0.159 0.000 0.959 160 N HN 0.520 nan 8.380 nan 0.000 0.544 161 S N -3.409 112.318 115.700 0.045 0.000 3.593 161 S HA -0.075 4.395 4.470 0.001 0.000 0.301 161 S C 1.202 175.819 174.600 0.029 0.000 1.209 161 S CA 1.430 59.641 58.200 0.018 0.000 0.878 161 S CB -1.628 61.580 63.200 0.013 0.000 1.000 161 S HN 1.775 nan 8.310 nan 0.000 0.578 162 G N -0.518 108.314 108.800 0.052 0.000 2.157 162 G HA2 -0.079 3.881 3.960 0.001 0.000 0.248 162 G HA3 -0.079 3.881 3.960 0.001 0.000 0.248 162 G C 0.816 175.756 174.900 0.067 0.000 0.979 162 G CA 1.034 46.170 45.100 0.059 0.000 0.650 162 G HN 1.624 nan 8.290 nan 0.000 0.529 163 A N -0.133 122.734 122.820 0.079 0.000 1.833 163 A HA 0.546 4.867 4.320 0.001 0.000 0.215 163 A C 1.436 179.071 177.584 0.085 0.000 1.275 163 A CA 1.391 53.470 52.037 0.069 0.000 0.602 163 A CB -0.452 18.585 19.000 0.063 0.000 0.929 163 A HN 1.486 nan 8.150 nan 0.000 0.462 164 L N 1.927 123.223 121.223 0.123 0.000 2.745 164 L HA 0.120 4.460 4.340 0.001 0.000 0.273 164 L C 1.001 177.942 176.870 0.118 0.000 1.156 164 L CA 1.798 56.712 54.840 0.123 0.000 0.982 164 L CB 0.020 42.191 42.059 0.187 0.000 1.295 164 L HN 0.529 nan 8.230 nan 0.000 0.483 165 T N -0.913 113.672 114.554 0.051 0.000 3.087 165 T HA 0.222 4.572 4.350 0.001 0.000 0.283 165 T C 0.487 175.163 174.700 -0.040 0.000 0.956 165 T CA 0.235 62.352 62.100 0.028 0.000 0.894 165 T CB -0.171 68.716 68.868 0.032 0.000 1.160 165 T HN 0.635 nan 8.240 nan 0.000 0.532 166 S N 0.290 115.958 115.700 -0.053 0.000 2.578 166 S HA 0.583 5.053 4.470 0.001 0.000 0.283 166 S C 1.377 175.896 174.600 -0.136 0.000 1.195 166 S CA 0.302 58.450 58.200 -0.086 0.000 1.050 166 S CB 0.767 63.935 63.200 -0.053 0.000 1.012 166 S HN 1.476 nan 8.310 nan 0.000 0.511 167 G N 0.946 109.640 108.800 -0.177 0.000 2.155 167 G HA2 -0.207 3.754 3.960 0.001 0.000 0.257 167 G HA3 -0.207 3.754 3.960 0.001 0.000 0.257 167 G C -0.045 174.655 174.900 -0.333 0.000 0.983 167 G CA 0.194 45.165 45.100 -0.215 0.000 0.676 167 G HN 1.215 nan 8.290 nan 0.000 0.528 168 V N 2.408 122.094 119.914 -0.380 0.000 2.394 168 V HA 0.535 4.656 4.120 0.001 0.000 0.282 168 V C 0.046 175.853 176.094 -0.478 0.000 1.031 168 V CA -0.828 61.268 62.300 -0.340 0.000 0.881 168 V CB 1.421 33.153 31.823 -0.151 0.000 0.982 168 V HN 0.350 nan 8.190 nan 0.000 0.451 169 H N 2.446 121.449 119.070 -0.113 0.000 2.547 169 H HA 0.534 5.091 4.556 0.001 0.000 0.342 169 H C -0.558 174.631 175.328 -0.232 0.000 1.048 169 H CA -0.375 55.538 56.048 -0.226 0.000 1.204 169 H CB 2.246 31.814 29.762 -0.322 0.000 1.493 169 H HN 0.539 nan 8.280 nan 0.000 0.511 170 T N 4.298 118.760 114.554 -0.153 0.000 2.841 170 T HA 0.346 4.697 4.350 0.001 0.000 0.285 170 T C -0.147 174.472 174.700 -0.134 0.000 0.991 170 T CA -0.550 61.518 62.100 -0.053 0.000 0.966 170 T CB 0.744 69.645 68.868 0.055 0.000 0.962 170 T HN 0.195 nan 8.240 nan 0.000 0.438 171 F N 2.917 122.939 119.950 0.120 0.000 2.378 171 F HA 0.461 4.989 4.527 0.001 0.000 0.325 171 F C -1.687 174.169 175.800 0.092 0.000 1.097 171 F CA -2.320 55.739 58.000 0.100 0.000 1.079 171 F CB 0.358 39.414 39.000 0.094 0.000 1.240 171 F HN 0.321 nan 8.300 nan 0.000 0.519 172 P HA 0.060 nan 4.420 nan 0.000 0.264 172 P C -0.849 176.579 177.300 0.213 0.000 1.183 172 P CA -0.129 63.088 63.100 0.195 0.000 0.763 172 P CB 0.261 32.063 31.700 0.170 0.000 0.807 173 A N 3.070 126.000 122.820 0.183 0.000 2.466 173 A HA 0.397 4.717 4.320 0.001 0.000 0.238 173 A C 0.151 177.874 177.584 0.232 0.000 1.074 173 A CA -0.149 52.020 52.037 0.219 0.000 0.774 173 A CB -0.098 19.004 19.000 0.169 0.000 1.015 173 A HN 0.474 nan 8.150 nan 0.000 0.498 174 V N 0.996 121.048 119.914 0.230 0.000 2.448 174 V HA 0.566 4.686 4.120 0.001 0.000 0.295 174 V C -0.108 176.043 176.094 0.095 0.000 1.025 174 V CA -0.807 61.590 62.300 0.161 0.000 0.859 174 V CB 1.175 33.044 31.823 0.078 0.000 0.988 174 V HN 0.875 nan 8.190 nan 0.000 0.431 175 L N 4.844 126.057 121.223 -0.016 0.000 2.515 175 L HA 0.313 4.653 4.340 0.001 0.000 0.281 175 L C 0.705 177.451 176.870 -0.206 0.000 1.131 175 L CA 0.332 54.929 54.840 -0.406 0.000 0.905 175 L CB 0.236 42.063 42.059 -0.387 0.000 1.246 175 L HN 0.850 nan 8.230 nan 0.000 0.463 176 Q N 1.909 121.594 119.800 -0.190 0.000 2.471 176 Q HA 0.071 4.411 4.340 0.001 0.000 0.223 176 Q C 1.472 177.412 176.000 -0.101 0.000 1.045 176 Q CA 0.310 56.053 55.803 -0.100 0.000 0.956 176 Q CB 0.848 29.546 28.738 -0.067 0.000 1.249 176 Q HN 0.816 nan 8.270 nan 0.000 0.549 177 S N -0.440 115.222 115.700 -0.063 0.000 2.419 177 S HA -0.219 4.251 4.470 0.001 0.000 0.233 177 S C 1.914 176.479 174.600 -0.058 0.000 1.016 177 S CA 1.286 59.454 58.200 -0.054 0.000 0.974 177 S CB -0.511 62.668 63.200 -0.036 0.000 0.786 177 S HN 0.709 nan 8.310 nan 0.000 0.492 178 S N 1.497 117.162 115.700 -0.058 0.000 2.419 178 S HA 0.162 4.633 4.470 0.001 0.000 0.235 178 S C 1.882 176.436 174.600 -0.077 0.000 1.019 178 S CA 1.281 59.449 58.200 -0.055 0.000 0.982 178 S CB -1.183 61.994 63.200 -0.039 0.000 0.789 178 S HN 1.620 nan 8.310 nan 0.000 0.490 179 G N 0.175 108.911 108.800 -0.106 0.000 2.179 179 G HA2 -0.169 3.791 3.960 0.001 0.000 0.220 179 G HA3 -0.169 3.791 3.960 0.001 0.000 0.220 179 G C -0.114 174.715 174.900 -0.118 0.000 0.990 179 G CA 0.104 45.127 45.100 -0.128 0.000 0.646 179 G HN 0.562 nan 8.290 nan 0.000 0.517 180 L N 0.219 121.377 121.223 -0.109 0.000 2.331 180 L HA 0.695 5.035 4.340 0.001 0.000 0.275 180 L C 0.637 177.371 176.870 -0.227 0.000 1.022 180 L CA -1.524 53.280 54.840 -0.059 0.000 0.812 180 L CB 0.921 42.981 42.059 0.002 0.000 1.257 180 L HN 0.079 nan 8.230 nan 0.000 0.435 181 Y N 0.436 120.560 120.300 -0.293 0.000 2.295 181 Y HA 0.400 4.951 4.550 0.001 0.000 0.331 181 Y C 0.673 176.340 175.900 -0.388 0.000 1.311 181 Y CA 0.193 58.018 58.100 -0.458 0.000 1.430 181 Y CB 1.527 39.496 38.460 -0.819 0.000 1.339 181 Y HN 0.521 nan 8.280 nan 0.000 0.552 182 S N 1.913 117.644 115.700 0.052 0.000 2.584 182 S HA 0.621 5.091 4.470 0.001 0.000 0.280 182 S C -1.681 173.070 174.600 0.252 0.000 1.162 182 S CA -0.778 57.543 58.200 0.202 0.000 0.951 182 S CB 0.106 63.384 63.200 0.130 0.000 1.108 182 S HN 0.631 nan 8.310 nan 0.000 0.464 183 L N 2.183 123.598 121.223 0.320 0.000 2.183 183 L HA 1.087 5.427 4.340 0.001 0.000 0.253 183 L C -0.514 176.490 176.870 0.222 0.000 1.048 183 L CA -0.638 54.355 54.840 0.255 0.000 0.890 183 L CB 1.433 43.656 42.059 0.274 0.000 1.476 183 L HN 0.726 nan 8.230 nan 0.000 0.455 184 S N -1.135 114.722 115.700 0.262 0.000 2.550 184 S HA 0.816 5.286 4.470 0.001 0.000 0.270 184 S C -0.905 173.941 174.600 0.410 0.000 1.145 184 S CA -0.380 57.982 58.200 0.270 0.000 0.852 184 S CB 1.207 64.519 63.200 0.188 0.000 1.119 184 S HN 1.094 nan 8.310 nan 0.000 0.465 185 S N 0.659 116.587 115.700 0.380 0.000 2.619 185 S HA 0.726 5.196 4.470 0.001 0.000 0.280 185 S C -0.805 174.082 174.600 0.477 0.000 1.150 185 S CA -0.288 58.165 58.200 0.421 0.000 0.978 185 S CB 0.788 64.209 63.200 0.369 0.000 1.041 185 S HN 1.888 nan 8.310 nan 0.000 0.485 186 V N 2.251 122.370 119.914 0.341 0.000 3.001 186 V HA 1.029 5.149 4.120 0.001 0.000 0.314 186 V C -0.814 175.226 176.094 -0.091 0.000 1.099 186 V CA -0.679 61.715 62.300 0.155 0.000 0.989 186 V CB 1.557 33.499 31.823 0.199 0.000 1.040 186 V HN 0.877 nan 8.190 nan 0.000 0.434 187 V N 1.444 121.169 119.914 -0.315 0.000 2.851 187 V HA 0.698 4.818 4.120 0.001 0.000 0.307 187 V C -0.390 175.504 176.094 -0.334 0.000 1.129 187 V CA 0.448 62.488 62.300 -0.434 0.000 0.932 187 V CB 2.294 33.600 31.823 -0.862 0.000 1.024 187 V HN 1.405 nan 8.190 nan 0.000 0.426 188 T N 5.188 119.607 114.554 -0.225 0.000 2.875 188 T HA 0.796 5.147 4.350 0.001 0.000 0.284 188 T C -0.733 173.842 174.700 -0.207 0.000 0.995 188 T CA 0.252 62.248 62.100 -0.174 0.000 1.060 188 T CB 0.976 69.799 68.868 -0.076 0.000 0.967 188 T HN 1.636 nan 8.240 nan 0.000 0.476 189 V N 2.482 122.276 119.914 -0.200 0.000 3.216 189 V HA 0.752 4.873 4.120 0.001 0.000 0.302 189 V C -3.070 172.977 176.094 -0.080 0.000 1.286 189 V CA -2.801 59.399 62.300 -0.168 0.000 1.048 189 V CB 1.250 32.863 31.823 -0.349 0.000 1.081 189 V HN 0.620 nan 8.190 nan 0.000 0.442 190 P HA 0.324 nan 4.420 nan 0.000 0.269 190 P C 0.629 177.938 177.300 0.015 0.000 1.209 190 P CA 0.279 63.384 63.100 0.007 0.000 0.776 190 P CB 0.881 32.600 31.700 0.032 0.000 0.876 191 S N 1.360 117.065 115.700 0.009 0.000 2.335 191 S HA -0.171 4.299 4.470 0.001 0.000 0.216 191 S C 1.802 176.421 174.600 0.032 0.000 1.032 191 S CA 1.486 59.695 58.200 0.015 0.000 1.000 191 S CB -0.940 62.265 63.200 0.008 0.000 0.928 191 S HN 0.749 nan 8.310 nan 0.000 0.434 192 S N 2.049 117.765 115.700 0.027 0.000 1.931 192 S HA -0.316 4.154 4.470 0.001 0.000 0.521 192 S C 0.856 175.483 174.600 0.045 0.000 0.931 192 S CA 2.227 60.445 58.200 0.030 0.000 3.252 192 S CB -1.550 61.666 63.200 0.025 0.000 2.277 192 S HN 0.789 nan 8.310 nan 0.000 0.559 193 S N 1.623 117.359 115.700 0.060 0.000 2.423 193 S HA 0.598 5.068 4.470 0.001 0.000 0.302 193 S C 0.071 174.758 174.600 0.145 0.000 1.143 193 S CA -0.056 58.189 58.200 0.076 0.000 1.080 193 S CB 1.145 64.387 63.200 0.069 0.000 1.081 193 S HN 0.863 nan 8.310 nan 0.000 0.522 194 L N 3.342 124.640 121.223 0.125 0.000 1.978 194 L HA 0.445 4.785 4.340 0.001 0.000 0.210 194 L C 1.683 178.630 176.870 0.129 0.000 1.184 194 L CA 1.231 56.183 54.840 0.186 0.000 1.208 194 L CB -0.656 41.475 42.059 0.121 0.000 2.497 194 L HN 0.697 nan 8.230 nan 0.000 0.519 195 G N -0.837 108.008 108.800 0.073 0.000 2.880 195 G HA2 0.079 4.040 3.960 0.001 0.000 0.209 195 G HA3 0.079 4.040 3.960 0.001 0.000 0.209 195 G C 1.079 175.994 174.900 0.026 0.000 1.157 195 G CA 1.165 46.295 45.100 0.050 0.000 0.779 195 G HN 0.494 nan 8.290 nan 0.000 0.539 196 T N -2.514 112.048 114.554 0.013 0.000 3.151 196 T HA 0.173 4.524 4.350 0.001 0.000 0.239 196 T C 1.059 175.723 174.700 -0.060 0.000 0.979 196 T CA -0.000 62.091 62.100 -0.014 0.000 1.194 196 T CB -0.085 68.778 68.868 -0.008 0.000 0.982 196 T HN 0.073 nan 8.240 nan 0.000 0.428 197 Q N 3.804 123.545 119.800 -0.098 0.000 2.296 197 Q HA 0.375 4.715 4.340 0.001 0.000 0.263 197 Q C -0.247 175.483 176.000 -0.450 0.000 1.026 197 Q CA -0.108 55.538 55.803 -0.260 0.000 0.912 197 Q CB 0.434 29.003 28.738 -0.282 0.000 1.198 197 Q HN 0.622 nan 8.270 nan 0.000 0.407 198 T N 2.123 116.454 114.554 -0.371 0.000 2.837 198 T HA 0.544 4.895 4.350 0.001 0.000 0.285 198 T C -0.736 173.765 174.700 -0.331 0.000 0.984 198 T CA -0.455 61.499 62.100 -0.243 0.000 1.049 198 T CB 0.443 69.267 68.868 -0.073 0.000 0.947 198 T HN 0.446 nan 8.240 nan 0.000 0.472 199 Y N 2.056 122.423 120.300 0.112 0.000 2.393 199 Y HA 0.689 5.239 4.550 0.001 0.000 0.341 199 Y C 0.177 176.239 175.900 0.271 0.000 0.988 199 Y CA -1.295 56.922 58.100 0.194 0.000 1.078 199 Y CB 1.697 40.254 38.460 0.161 0.000 1.203 199 Y HN 0.579 nan 8.280 nan 0.000 0.453 200 I N 2.301 123.140 120.570 0.449 0.000 2.647 200 I HA 0.301 4.471 4.170 0.001 0.000 0.295 200 I C -1.117 174.999 176.117 -0.000 0.000 1.078 200 I CA -0.800 60.629 61.300 0.215 0.000 1.048 200 I CB 2.101 40.154 38.000 0.087 0.000 1.239 200 I HN 0.572 nan 8.210 nan 0.000 0.421 201 c N 5.074 123.494 118.600 -0.301 0.000 2.223 201 c HA 0.395 4.965 4.570 0.001 0.000 0.324 201 c C -0.054 173.746 174.090 -0.482 0.000 1.196 201 c CA -0.606 55.235 56.329 -0.814 0.000 1.628 201 c CB -1.101 41.023 42.510 -0.643 0.000 2.229 201 c HN 0.723 nan 8.230 nan 0.000 0.486 202 N N 4.078 122.493 118.700 -0.474 0.000 2.527 202 N HA 0.445 5.186 4.740 0.001 0.000 0.236 202 N C -0.804 174.554 175.510 -0.254 0.000 0.999 202 N CA -0.345 52.544 53.050 -0.268 0.000 0.935 202 N CB 1.239 39.622 38.487 -0.174 0.000 1.132 202 N HN 0.394 nan 8.380 nan 0.000 0.511 203 V N 2.184 121.970 119.914 -0.213 0.000 2.547 203 V HA 0.412 4.532 4.120 0.001 0.000 0.299 203 V C -0.135 175.878 176.094 -0.135 0.000 1.040 203 V CA -0.738 61.448 62.300 -0.189 0.000 0.913 203 V CB 1.605 33.307 31.823 -0.201 0.000 0.992 203 V HN 0.707 nan 8.190 nan 0.000 0.449 204 N N 1.909 120.538 118.700 -0.119 0.000 2.558 204 N HA 0.243 4.984 4.740 0.001 0.000 0.285 204 N C -1.324 174.165 175.510 -0.036 0.000 1.112 204 N CA -0.402 52.605 53.050 -0.072 0.000 0.857 204 N CB 1.331 39.780 38.487 -0.063 0.000 1.376 204 N HN 0.853 nan 8.380 nan 0.000 0.526 205 H N 2.716 121.698 119.070 -0.147 0.000 2.746 205 H HA 0.117 4.674 4.556 0.001 0.000 0.269 205 H C 0.896 176.182 175.328 -0.069 0.000 1.248 205 H CA -0.159 55.810 56.048 -0.133 0.000 1.258 205 H CB 1.000 30.680 29.762 -0.136 0.000 1.441 205 H HN 0.509 nan 8.280 nan 0.000 0.508 206 K N 3.921 124.243 120.400 -0.130 0.000 2.063 206 K HA -0.067 4.253 4.320 0.001 0.000 0.208 206 K C -0.988 175.473 176.600 -0.232 0.000 1.048 206 K CA 1.127 57.330 56.287 -0.141 0.000 0.928 206 K CB -0.319 32.127 32.500 -0.090 0.000 0.713 206 K HN 0.469 nan 8.250 nan 0.000 0.442 207 P HA -0.102 nan 4.420 nan 0.000 0.226 207 P C 0.309 177.408 177.300 -0.335 0.000 1.146 207 P CA 1.249 64.105 63.100 -0.407 0.000 0.773 207 P CB 0.184 31.576 31.700 -0.513 0.000 0.772 208 S N -3.679 111.817 115.700 -0.339 0.000 2.701 208 S HA 0.136 4.606 4.470 0.001 0.000 0.242 208 S C 0.391 174.968 174.600 -0.038 0.000 1.025 208 S CA -0.469 57.688 58.200 -0.070 0.000 1.016 208 S CB -0.816 62.453 63.200 0.115 0.000 0.977 208 S HN -0.076 nan 8.310 nan 0.000 0.546 209 N N 1.766 120.421 118.700 -0.074 0.000 2.688 209 N HA -0.116 4.624 4.740 0.001 0.000 0.258 209 N C -1.147 174.353 175.510 -0.016 0.000 1.016 209 N CA 1.270 54.294 53.050 -0.043 0.000 0.747 209 N CB -1.752 36.716 38.487 -0.032 0.000 0.895 209 N HN 0.524 nan 8.380 nan 0.000 0.543 210 T N 0.973 115.526 114.554 -0.001 0.000 2.963 210 T HA 0.278 4.628 4.350 0.001 0.000 0.343 210 T C 0.449 175.141 174.700 -0.013 0.000 1.146 210 T CA -0.554 61.554 62.100 0.012 0.000 1.016 210 T CB 0.996 69.900 68.868 0.060 0.000 1.046 210 T HN 0.010 nan 8.240 nan 0.000 0.496 211 K N 2.579 122.961 120.400 -0.030 0.000 2.253 211 K HA 0.558 4.879 4.320 0.001 0.000 0.277 211 K C -0.677 175.888 176.600 -0.058 0.000 1.053 211 K CA -0.358 55.901 56.287 -0.048 0.000 0.892 211 K CB 1.078 33.551 32.500 -0.044 0.000 1.102 211 K HN 0.298 nan 8.250 nan 0.000 0.469 212 V N 3.281 123.145 119.914 -0.083 0.000 2.459 212 V HA 0.276 4.397 4.120 0.001 0.000 0.295 212 V C -0.673 175.355 176.094 -0.110 0.000 1.029 212 V CA -0.836 61.408 62.300 -0.092 0.000 0.874 212 V CB 1.778 33.533 31.823 -0.113 0.000 0.985 212 V HN 0.674 nan 8.190 nan 0.000 0.438 213 D N 3.747 124.093 120.400 -0.090 0.000 2.458 213 D HA 0.289 4.929 4.640 0.001 0.000 0.258 213 D C -0.211 176.044 176.300 -0.076 0.000 1.134 213 D CA -0.490 53.453 54.000 -0.095 0.000 0.915 213 D CB 1.684 42.445 40.800 -0.065 0.000 1.028 213 D HN 0.325 nan 8.370 nan 0.000 0.508 214 K N 1.359 121.699 120.400 -0.100 0.000 2.205 214 K HA 0.206 4.527 4.320 0.001 0.000 0.279 214 K C -0.197 176.399 176.600 -0.006 0.000 1.027 214 K CA -0.535 55.721 56.287 -0.051 0.000 0.932 214 K CB 1.087 33.552 32.500 -0.059 0.000 1.032 214 K HN -0.012 nan 8.250 nan 0.000 0.466 215 K N 3.342 123.768 120.400 0.042 0.000 2.211 215 K HA 0.309 4.630 4.320 0.001 0.000 0.275 215 K C -1.187 175.493 176.600 0.135 0.000 1.024 215 K CA -0.729 55.615 56.287 0.096 0.000 0.887 215 K CB 0.898 33.443 32.500 0.075 0.000 1.084 215 K HN 0.341 nan 8.250 nan 0.000 0.463 216 V N 4.968 125.010 119.914 0.213 0.000 2.435 216 V HA 0.415 4.535 4.120 0.001 0.000 0.290 216 V C -0.341 175.874 176.094 0.201 0.000 1.030 216 V CA -0.408 62.025 62.300 0.223 0.000 0.881 216 V CB 1.137 33.151 31.823 0.318 0.000 0.983 216 V HN 1.015 nan 8.190 nan 0.000 0.445 217 E N 4.247 124.536 120.200 0.147 0.000 2.432 217 E HA 0.557 4.907 4.350 0.001 0.000 0.279 217 E C -3.129 173.526 176.600 0.091 0.000 1.099 217 E CA -1.718 54.756 56.400 0.124 0.000 0.859 217 E CB 1.138 30.902 29.700 0.108 0.000 1.402 217 E HN 0.376 nan 8.360 nan 0.000 0.451 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.134 63.100 0.056 0.000 0.800 218 P CB 0.000 31.729 31.700 0.048 0.000 0.726