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 2p7h_1_C DATA FIRST_RESID 21 DATA SEQUENCE YNFDFDVXHP FXVRAFTPFF RPGNLLELGS FKGDFTSRLQ EHFNDITCVE DATA SEQUENCE ASEEAISHAQ GRLKDGITYI HSRFEDAQLP RRYDNIVLTH VLEHIDDPVA DATA SEQUENCE LLKRINDDWL AEGGRLFLVC PNANAVSRQI AVKXGIISHN SAVTEAEFAH DATA SEQUENCE GHRCTYALDT LERDASRAGL QVTYRSGIFF KALANFQWDQ ILQTDILSKE DATA SEQUENCE YLDGCYQLGQ QYPDLCASIF LLCEKGINQ 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.948 175.900 0.081 0.000 1.272 21 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 21 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 22 N N 0.572 119.310 118.700 0.064 0.000 2.372 22 N HA 0.305 5.046 4.740 0.001 0.000 0.285 22 N C 0.327 175.902 175.510 0.108 0.000 1.008 22 N CA -0.243 52.862 53.050 0.092 0.000 0.880 22 N CB 2.060 40.561 38.487 0.023 0.000 1.239 22 N HN 0.469 nan 8.380 nan 0.000 0.484 23 F N 3.871 123.824 119.950 0.005 0.000 2.075 23 F HA -0.113 4.414 4.527 0.001 0.000 0.297 23 F C 1.626 177.328 175.800 -0.164 0.000 1.113 23 F CA 1.670 59.601 58.000 -0.116 0.000 1.218 23 F CB 0.133 39.067 39.000 -0.110 0.000 0.984 23 F HN 0.553 nan 8.300 nan 0.000 0.472 24 D N -0.453 119.908 120.400 -0.064 0.000 2.144 24 D HA -0.186 4.455 4.640 0.001 0.000 0.199 24 D C 2.157 178.088 176.300 -0.615 0.000 0.984 24 D CA 1.566 55.392 54.000 -0.290 0.000 0.834 24 D CB -0.459 40.314 40.800 -0.045 0.000 0.955 24 D HN 0.316 nan 8.370 nan 0.000 0.465 25 F N 1.160 120.786 119.950 -0.540 0.000 2.374 25 F HA 0.060 4.588 4.527 0.001 0.000 0.291 25 F C 2.114 177.703 175.800 -0.352 0.000 1.084 25 F CA 0.419 58.050 58.000 -0.614 0.000 1.413 25 F CB 0.055 38.861 39.000 -0.322 0.000 1.099 25 F HN -0.201 nan 8.300 nan 0.000 0.534 26 D N -0.475 119.864 120.400 -0.101 0.000 2.327 26 D HA 0.099 4.740 4.640 0.001 0.000 0.205 26 D C 0.783 176.919 176.300 -0.274 0.000 0.989 26 D CA 0.737 54.660 54.000 -0.129 0.000 0.873 26 D CB 0.749 41.515 40.800 -0.058 0.000 0.955 26 D HN 0.012 nan 8.370 nan 0.000 0.515 30 P HA -0.122 nan 4.420 nan 0.000 0.216 30 P C 0.452 177.567 177.300 -0.307 0.000 1.150 30 P CA 1.380 64.321 63.100 -0.266 0.000 0.837 30 P CB -0.050 31.388 31.700 -0.436 0.000 0.786 34 R N 1.562 121.939 120.500 -0.205 0.000 2.081 34 R HA -0.080 4.261 4.340 0.001 0.000 0.235 34 R C 2.157 178.455 176.300 -0.004 0.000 1.131 34 R CA 2.131 58.162 56.100 -0.116 0.000 0.960 34 R CB -0.279 29.889 30.300 -0.220 0.000 0.856 34 R HN 0.561 nan 8.270 nan 0.000 0.436 35 A N -0.005 122.834 122.820 0.031 0.000 1.969 35 A HA -0.105 4.215 4.320 0.001 0.000 0.218 35 A C 1.729 179.546 177.584 0.388 0.000 1.169 35 A CA 1.002 53.205 52.037 0.276 0.000 0.635 35 A CB -0.455 18.701 19.000 0.260 0.000 0.810 35 A HN 0.348 nan 8.150 nan 0.000 0.445 36 F N 0.302 120.189 119.950 -0.106 0.000 2.367 36 F HA -0.004 4.524 4.527 0.001 0.000 0.298 36 F C 2.594 178.037 175.800 -0.594 0.000 1.094 36 F CA 0.953 58.791 58.000 -0.269 0.000 1.409 36 F CB -1.621 36.829 39.000 -0.916 0.000 1.064 36 F HN 0.114 nan 8.300 nan 0.000 0.528 37 T N 1.640 115.984 114.554 -0.350 0.000 2.665 37 T HA -0.139 4.212 4.350 0.001 0.000 0.268 37 T C -0.411 174.216 174.700 -0.121 0.000 1.035 37 T CA 1.771 63.695 62.100 -0.295 0.000 1.151 37 T CB -1.267 67.571 68.868 -0.049 0.000 0.862 37 T HN 0.105 nan 8.240 nan 0.000 0.438 38 P HA 0.040 nan 4.420 nan 0.000 0.225 38 P C 0.595 177.701 177.300 -0.323 0.000 1.148 38 P CA 0.841 63.764 63.100 -0.296 0.000 0.779 38 P CB -0.196 31.185 31.700 -0.531 0.000 0.780 39 F N -3.131 116.889 119.950 0.117 0.000 2.721 39 F HA 0.237 4.765 4.527 0.001 0.000 0.301 39 F C 0.987 177.026 175.800 0.398 0.000 1.096 39 F CA -0.666 57.455 58.000 0.202 0.000 1.308 39 F CB -0.694 38.445 39.000 0.232 0.000 1.086 39 F HN -0.276 nan 8.300 nan 0.000 0.587 40 F N 2.156 122.412 119.950 0.510 0.000 2.607 40 F HA 0.142 4.669 4.527 0.001 0.000 0.374 40 F C 1.175 177.192 175.800 0.363 0.000 1.104 40 F CA -0.419 57.860 58.000 0.465 0.000 1.296 40 F CB 0.205 39.385 39.000 0.299 0.000 1.085 40 F HN -0.215 nan 8.300 nan 0.000 0.584 41 R N 4.294 125.152 120.500 0.597 0.000 2.457 41 R HA 0.352 4.693 4.340 0.001 0.000 0.284 41 R C -2.341 174.162 176.300 0.338 0.000 1.024 41 R CA -1.733 54.590 56.100 0.371 0.000 1.025 41 R CB 0.569 31.048 30.300 0.299 0.000 1.063 41 R HN 0.296 nan 8.270 nan 0.000 0.493 42 P HA 0.224 nan 4.420 nan 0.000 0.272 42 P C 0.317 177.734 177.300 0.195 0.000 1.223 42 P CA 0.190 63.392 63.100 0.170 0.000 0.784 42 P CB 0.892 32.651 31.700 0.098 0.000 0.923 43 G N 1.526 110.446 108.800 0.201 0.000 2.301 43 G HA2 -0.062 3.898 3.960 0.001 0.000 0.194 43 G HA3 -0.062 3.898 3.960 0.001 0.000 0.194 43 G C -0.932 174.104 174.900 0.227 0.000 1.266 43 G CA -0.189 45.011 45.100 0.167 0.000 1.210 43 G HN 0.888 nan 8.290 nan 0.000 0.524 44 N N -0.149 118.625 118.700 0.122 0.000 2.502 44 N HA 0.808 5.549 4.740 0.001 0.000 0.280 44 N C -0.617 174.810 175.510 -0.138 0.000 1.223 44 N CA -0.568 52.517 53.050 0.059 0.000 0.966 44 N CB 1.920 40.456 38.487 0.081 0.000 1.203 44 N HN 1.317 nan 8.380 nan 0.000 0.565 45 L N -0.763 120.306 121.223 -0.257 0.000 2.431 45 L HA 0.579 4.919 4.340 0.001 0.000 0.266 45 L C -1.856 174.819 176.870 -0.324 0.000 0.978 45 L CA -1.050 53.504 54.840 -0.476 0.000 0.822 45 L CB 1.765 43.208 42.059 -1.026 0.000 1.310 45 L HN 0.601 nan 8.230 nan 0.000 0.409 46 L N 3.950 124.942 121.223 -0.385 0.000 2.305 46 L HA 0.512 4.852 4.340 0.001 0.000 0.284 46 L C -0.697 175.976 176.870 -0.328 0.000 1.013 46 L CA 0.144 54.640 54.840 -0.573 0.000 0.819 46 L CB 1.579 43.065 42.059 -0.955 0.000 1.227 46 L HN 0.701 nan 8.230 nan 0.000 0.417 47 E N 5.552 125.600 120.200 -0.254 0.000 2.092 47 E HA 0.347 4.698 4.350 0.001 0.000 0.271 47 E C -1.416 175.149 176.600 -0.057 0.000 0.919 47 E CA -0.534 55.804 56.400 -0.102 0.000 0.760 47 E CB 0.806 30.484 29.700 -0.037 0.000 1.106 47 E HN 0.684 nan 8.360 nan 0.000 0.408 48 L N 3.872 125.081 121.223 -0.023 0.000 2.265 48 L HA 0.416 4.757 4.340 0.001 0.000 0.288 48 L C 0.793 177.819 176.870 0.260 0.000 1.058 48 L CA -0.072 54.815 54.840 0.080 0.000 0.809 48 L CB 1.313 43.264 42.059 -0.179 0.000 1.179 48 L HN 0.917 nan 8.230 nan 0.000 0.429 49 G N 1.890 110.943 108.800 0.421 0.000 2.401 49 G HA2 -0.250 3.711 3.960 0.001 0.000 0.283 49 G HA3 -0.250 3.711 3.960 0.001 0.000 0.283 49 G C 0.622 175.648 174.900 0.211 0.000 1.117 49 G CA 0.295 45.580 45.100 0.309 0.000 1.051 49 G HN 0.786 nan 8.290 nan 0.000 0.510 50 S N -0.600 115.221 115.700 0.201 0.000 2.528 50 S HA 0.375 4.846 4.470 0.001 0.000 0.219 50 S C 1.517 176.283 174.600 0.277 0.000 0.985 50 S CA 0.802 59.120 58.200 0.197 0.000 0.914 50 S CB 0.150 63.433 63.200 0.138 0.000 0.776 50 S HN 1.794 nan 8.310 nan 0.000 0.526 51 F N 2.761 122.762 119.950 0.085 0.000 2.797 51 F HA -0.408 4.120 4.527 0.001 0.000 0.230 51 F C 1.068 176.929 175.800 0.101 0.000 1.480 51 F CA 2.075 60.120 58.000 0.074 0.000 1.923 51 F CB -0.930 38.113 39.000 0.072 0.000 0.481 51 F HN 0.184 nan 8.300 nan 0.000 0.259 52 K N 1.147 121.399 120.400 -0.247 0.000 2.387 52 K HA 0.392 4.712 4.320 0.001 0.000 0.198 52 K C 1.106 177.780 176.600 0.123 0.000 1.022 52 K CA 0.676 56.819 56.287 -0.240 0.000 1.128 52 K CB -0.086 32.094 32.500 -0.533 0.000 0.853 52 K HN 0.938 nan 8.250 nan 0.000 0.523 53 G N 2.046 110.955 108.800 0.182 0.000 2.159 53 G HA2 -0.249 3.712 3.960 0.001 0.000 0.256 53 G HA3 -0.249 3.712 3.960 0.001 0.000 0.256 53 G C 0.496 175.526 174.900 0.217 0.000 0.977 53 G CA 0.445 45.665 45.100 0.201 0.000 0.652 53 G HN 0.321 nan 8.290 nan 0.000 0.531 54 D N -0.513 120.064 120.400 0.296 0.000 2.144 54 D HA -0.054 4.587 4.640 0.001 0.000 0.199 54 D C 1.877 178.346 176.300 0.281 0.000 0.984 54 D CA 1.192 55.413 54.000 0.368 0.000 0.834 54 D CB -0.073 41.117 40.800 0.650 0.000 0.955 54 D HN 0.440 nan 8.370 nan 0.000 0.465 55 F N 1.725 121.656 119.950 -0.032 0.000 2.270 55 F HA -0.072 4.455 4.527 0.001 0.000 0.295 55 F C 2.340 178.092 175.800 -0.080 0.000 1.087 55 F CA 0.938 58.798 58.000 -0.233 0.000 1.365 55 F CB -0.501 38.238 39.000 -0.435 0.000 1.056 55 F HN -0.172 nan 8.300 nan 0.000 0.506 56 T N -0.228 114.344 114.554 0.030 0.000 2.685 56 T HA -0.282 4.069 4.350 0.001 0.000 0.268 56 T C 2.302 176.961 174.700 -0.069 0.000 1.034 56 T CA 1.895 63.972 62.100 -0.038 0.000 1.149 56 T CB -0.963 67.925 68.868 0.033 0.000 0.860 56 T HN 0.454 nan 8.240 nan 0.000 0.449 57 S N 2.200 117.891 115.700 -0.016 0.000 2.370 57 S HA -0.198 4.273 4.470 0.001 0.000 0.226 57 S C 2.086 176.645 174.600 -0.069 0.000 1.033 57 S CA 1.013 59.203 58.200 -0.016 0.000 1.011 57 S CB -0.442 62.778 63.200 0.033 0.000 0.852 57 S HN 0.524 nan 8.310 nan 0.000 0.457 58 R N 0.914 121.327 120.500 -0.145 0.000 2.090 58 R HA 0.204 4.544 4.340 0.001 0.000 0.228 58 R C 2.426 178.645 176.300 -0.135 0.000 1.110 58 R CA 1.356 57.349 56.100 -0.178 0.000 0.973 58 R CB -0.632 29.489 30.300 -0.298 0.000 0.869 58 R HN 0.414 nan 8.270 nan 0.000 0.440 59 L N 0.832 121.910 121.223 -0.242 0.000 2.141 59 L HA -0.169 4.172 4.340 0.001 0.000 0.209 59 L C 2.313 179.212 176.870 0.047 0.000 1.094 59 L CA 1.174 55.965 54.840 -0.080 0.000 0.763 59 L CB -0.427 41.528 42.059 -0.174 0.000 0.908 59 L HN 0.240 nan 8.230 nan 0.000 0.437 60 Q N -0.096 119.692 119.800 -0.020 0.000 2.368 60 Q HA -0.186 4.154 4.340 0.001 0.000 0.210 60 Q C 1.745 177.708 176.000 -0.062 0.000 0.982 60 Q CA 0.844 56.635 55.803 -0.021 0.000 0.884 60 Q CB 0.025 28.743 28.738 -0.034 0.000 0.933 60 Q HN 0.477 nan 8.270 nan 0.000 0.460 61 E N -0.497 119.649 120.200 -0.090 0.000 2.347 61 E HA -0.124 4.227 4.350 0.001 0.000 0.196 61 E C 0.879 177.204 176.600 -0.458 0.000 1.008 61 E CA 1.029 57.280 56.400 -0.249 0.000 0.852 61 E CB 0.092 29.614 29.700 -0.296 0.000 0.783 61 E HN 0.574 nan 8.360 nan 0.000 0.505 62 H N -2.130 116.804 119.070 -0.227 0.000 2.788 62 H HA 0.259 4.815 4.556 0.001 0.000 0.262 62 H C -0.336 174.517 175.328 -0.792 0.000 0.968 62 H CA 0.087 55.842 56.048 -0.489 0.000 1.218 62 H CB 0.562 29.971 29.762 -0.590 0.000 1.443 62 H HN -0.089 nan 8.280 nan 0.000 0.478 63 F N 1.434 121.307 119.950 -0.128 0.000 2.561 63 F HA 0.204 4.732 4.527 0.001 0.000 0.313 63 F C 0.433 176.167 175.800 -0.110 0.000 1.126 63 F CA -1.205 56.710 58.000 -0.142 0.000 0.918 63 F CB 1.416 40.299 39.000 -0.196 0.000 1.199 63 F HN 0.038 nan 8.300 nan 0.000 0.444 64 N N -0.171 118.570 118.700 0.069 0.000 2.299 64 N HA 0.012 4.753 4.740 0.001 0.000 0.187 64 N C -0.520 175.009 175.510 0.032 0.000 1.099 64 N CA 0.296 53.360 53.050 0.023 0.000 0.867 64 N CB 0.246 38.728 38.487 -0.009 0.000 0.974 64 N HN 0.454 nan 8.380 nan 0.000 0.477 65 D N 0.738 121.180 120.400 0.071 0.000 2.408 65 D HA 0.384 5.024 4.640 0.001 0.000 0.261 65 D C -1.094 175.201 176.300 -0.008 0.000 1.190 65 D CA -0.377 53.642 54.000 0.032 0.000 0.910 65 D CB 0.204 41.033 40.800 0.048 0.000 1.097 65 D HN 0.123 nan 8.370 nan 0.000 0.522 66 I N 1.853 122.382 120.570 -0.067 0.000 2.465 66 I HA 0.302 4.473 4.170 0.001 0.000 0.291 66 I C 0.066 176.070 176.117 -0.189 0.000 1.014 66 I CA -0.596 60.614 61.300 -0.149 0.000 1.093 66 I CB 2.353 40.259 38.000 -0.157 0.000 1.267 66 I HN 0.044 nan 8.210 nan 0.000 0.431 67 T N 4.648 119.070 114.554 -0.221 0.000 2.797 67 T HA 0.388 4.738 4.350 0.001 0.000 0.279 67 T C -0.724 173.802 174.700 -0.290 0.000 0.991 67 T CA -0.291 61.657 62.100 -0.254 0.000 0.979 67 T CB 0.906 69.629 68.868 -0.241 0.000 0.943 67 T HN 0.514 nan 8.240 nan 0.000 0.444 68 C N 3.550 122.695 119.300 -0.257 0.000 2.345 68 C HA 0.694 5.154 4.460 0.001 0.000 0.323 68 C C 0.097 175.053 174.990 -0.055 0.000 1.276 68 C CA -0.851 58.077 59.018 -0.150 0.000 1.543 68 C CB 0.472 28.136 27.740 -0.128 0.000 2.211 68 C HN 0.666 nan 8.230 nan 0.000 0.493 69 V N 3.394 123.300 119.914 -0.013 0.000 2.417 69 V HA 0.697 4.818 4.120 0.001 0.000 0.291 69 V C -0.390 175.769 176.094 0.107 0.000 1.024 69 V CA -0.051 62.279 62.300 0.050 0.000 0.861 69 V CB 1.570 33.432 31.823 0.064 0.000 0.985 69 V HN 0.879 nan 8.190 nan 0.000 0.436 70 E N 3.542 123.791 120.200 0.082 0.000 2.335 70 E HA 0.688 5.039 4.350 0.001 0.000 0.280 70 E C 0.077 176.732 176.600 0.092 0.000 0.918 70 E CA -0.012 56.436 56.400 0.079 0.000 0.765 70 E CB 2.007 31.793 29.700 0.144 0.000 1.218 70 E HN 0.539 nan 8.360 nan 0.000 0.425 71 A N 2.895 125.718 122.820 0.004 0.000 2.081 71 A HA 0.121 4.441 4.320 0.001 0.000 0.214 71 A C 0.999 178.705 177.584 0.204 0.000 1.158 71 A CA 0.753 52.798 52.037 0.014 0.000 0.724 71 A CB 0.030 18.953 19.000 -0.127 0.000 0.826 71 A HN 0.391 nan 8.150 nan 0.000 0.463 72 S N 0.119 115.922 115.700 0.172 0.000 2.422 72 S HA 0.162 4.633 4.470 0.001 0.000 0.283 72 S C 0.850 175.450 174.600 -0.001 0.000 1.163 72 S CA -0.103 58.176 58.200 0.132 0.000 1.054 72 S CB 0.666 63.943 63.200 0.129 0.000 0.967 72 S HN 0.514 nan 8.310 nan 0.000 0.499 73 E N 3.343 123.469 120.200 -0.122 0.000 2.118 73 E HA -0.225 4.126 4.350 0.001 0.000 0.195 73 E C 1.674 178.122 176.600 -0.252 0.000 0.992 73 E CA 1.605 57.707 56.400 -0.496 0.000 0.804 73 E CB -0.052 29.410 29.700 -0.396 0.000 0.741 73 E HN 0.928 nan 8.360 nan 0.000 0.458 74 E N -0.308 119.812 120.200 -0.134 0.000 2.047 74 E HA -0.186 4.164 4.350 0.001 0.000 0.191 74 E C 1.958 178.478 176.600 -0.133 0.000 0.987 74 E CA 0.936 57.273 56.400 -0.105 0.000 0.799 74 E CB -0.146 29.517 29.700 -0.061 0.000 0.752 74 E HN 0.320 nan 8.360 nan 0.000 0.449 75 A N 1.304 124.018 122.820 -0.178 0.000 1.877 75 A HA -0.183 4.138 4.320 0.001 0.000 0.216 75 A C 2.231 179.706 177.584 -0.182 0.000 1.186 75 A CA 1.289 53.125 52.037 -0.335 0.000 0.620 75 A CB -0.714 17.985 19.000 -0.501 0.000 0.822 75 A HN 0.413 nan 8.150 nan 0.000 0.443 76 I N -0.094 120.398 120.570 -0.130 0.000 2.163 76 I HA -0.260 3.911 4.170 0.001 0.000 0.243 76 I C 2.619 178.617 176.117 -0.197 0.000 1.085 76 I CA 1.664 62.898 61.300 -0.111 0.000 1.347 76 I CB -0.066 37.864 38.000 -0.117 0.000 1.044 76 I HN 0.299 nan 8.210 nan 0.000 0.408 77 S N -0.490 115.094 115.700 -0.194 0.000 2.370 77 S HA -0.278 4.193 4.470 0.001 0.000 0.226 77 S C 1.975 176.491 174.600 -0.140 0.000 1.033 77 S CA 1.298 59.384 58.200 -0.189 0.000 1.011 77 S CB -0.598 62.512 63.200 -0.151 0.000 0.852 77 S HN 0.549 nan 8.310 nan 0.000 0.457 78 H N 2.021 120.984 119.070 -0.178 0.000 2.293 78 H HA -0.042 4.515 4.556 0.001 0.000 0.300 78 H C 2.317 177.573 175.328 -0.121 0.000 1.082 78 H CA 1.755 57.717 56.048 -0.145 0.000 1.308 78 H CB -0.640 29.025 29.762 -0.161 0.000 1.375 78 H HN 0.346 nan 8.280 nan 0.000 0.495 79 A N 0.996 123.866 122.820 0.083 0.000 1.884 79 A HA -0.281 4.040 4.320 0.001 0.000 0.219 79 A C 2.493 180.049 177.584 -0.047 0.000 1.197 79 A CA 2.213 54.299 52.037 0.083 0.000 0.637 79 A CB -1.089 18.002 19.000 0.152 0.000 0.827 79 A HN 0.629 nan 8.150 nan 0.000 0.450 80 Q N -1.232 118.412 119.800 -0.260 0.000 2.181 80 Q HA -0.139 4.201 4.340 0.001 0.000 0.205 80 Q C 1.906 177.793 176.000 -0.188 0.000 0.980 80 Q CA 1.319 56.888 55.803 -0.390 0.000 0.862 80 Q CB -0.417 27.953 28.738 -0.613 0.000 0.905 80 Q HN 0.692 nan 8.270 nan 0.000 0.429 81 G N 0.032 108.714 108.800 -0.196 0.000 2.650 81 G HA2 -0.155 3.805 3.960 0.001 0.000 0.214 81 G HA3 -0.155 3.805 3.960 0.001 0.000 0.214 81 G C 1.078 175.884 174.900 -0.156 0.000 1.136 81 G CA 0.520 45.515 45.100 -0.176 0.000 0.789 81 G HN 0.334 nan 8.290 nan 0.000 0.536 82 R N -1.145 119.273 120.500 -0.138 0.000 2.509 82 R HA 0.465 4.805 4.340 0.001 0.000 0.297 82 R C 0.249 176.541 176.300 -0.013 0.000 0.951 82 R CA -0.194 55.851 56.100 -0.091 0.000 1.103 82 R CB -0.311 29.911 30.300 -0.130 0.000 1.283 82 R HN 0.200 nan 8.270 nan 0.000 0.534 83 L N 0.813 122.050 121.223 0.023 0.000 2.322 83 L HA 0.533 4.874 4.340 0.001 0.000 0.269 83 L C -0.082 176.815 176.870 0.044 0.000 1.012 83 L CA -1.391 53.482 54.840 0.056 0.000 0.815 83 L CB 1.826 43.961 42.059 0.126 0.000 1.295 83 L HN 0.003 nan 8.230 nan 0.000 0.438 84 K N 0.180 120.597 120.400 0.028 0.000 2.132 84 K HA 0.142 4.463 4.320 0.001 0.000 0.240 84 K C -0.657 175.963 176.600 0.033 0.000 1.036 84 K CA -0.724 55.573 56.287 0.017 0.000 0.888 84 K CB 0.353 32.851 32.500 -0.003 0.000 1.071 84 K HN 0.386 nan 8.250 nan 0.000 0.502 85 D N -0.488 119.925 120.400 0.023 0.000 2.354 85 D HA 0.120 4.761 4.640 0.001 0.000 0.238 85 D C 1.037 177.341 176.300 0.007 0.000 1.250 85 D CA 1.216 55.233 54.000 0.027 0.000 0.911 85 D CB 0.667 41.477 40.800 0.017 0.000 1.163 85 D HN 0.743 nan 8.370 nan 0.000 0.456 86 G N -0.279 108.522 108.800 0.002 0.000 2.144 86 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 86 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 86 G C 0.134 174.996 174.900 -0.064 0.000 0.988 86 G CA -0.309 44.779 45.100 -0.020 0.000 0.659 86 G HN 0.403 nan 8.290 nan 0.000 0.522 87 I N 1.464 121.971 120.570 -0.105 0.000 2.404 87 I HA 0.415 4.585 4.170 0.001 0.000 0.293 87 I C 0.015 175.931 176.117 -0.335 0.000 0.992 87 I CA -0.677 60.441 61.300 -0.303 0.000 1.149 87 I CB 2.074 39.756 38.000 -0.530 0.000 1.315 87 I HN -0.000 nan 8.210 nan 0.000 0.446 88 T N 5.477 119.838 114.554 -0.321 0.000 2.749 88 T HA 0.438 4.789 4.350 0.001 0.000 0.287 88 T C -0.752 173.781 174.700 -0.279 0.000 0.970 88 T CA -0.281 61.712 62.100 -0.180 0.000 0.980 88 T CB 0.234 69.057 68.868 -0.076 0.000 0.924 88 T HN 0.154 nan 8.240 nan 0.000 0.456 89 Y N 2.532 122.827 120.300 -0.007 0.000 2.330 89 Y HA 0.572 5.123 4.550 0.001 0.000 0.336 89 Y C 0.406 176.311 175.900 0.009 0.000 1.036 89 Y CA -1.091 57.006 58.100 -0.004 0.000 1.125 89 Y CB 0.928 39.386 38.460 -0.004 0.000 1.194 89 Y HN 0.479 nan 8.280 nan 0.000 0.469 90 I N 3.505 124.161 120.570 0.144 0.000 2.448 90 I HA 0.125 4.296 4.170 0.001 0.000 0.281 90 I C -0.526 175.677 176.117 0.143 0.000 1.027 90 I CA -0.466 60.895 61.300 0.101 0.000 1.111 90 I CB 1.022 39.030 38.000 0.014 0.000 1.236 90 I HN 0.669 nan 8.210 nan 0.000 0.452 91 H N 6.392 125.485 119.070 0.038 0.000 2.911 91 H HA 0.463 5.020 4.556 0.001 0.000 0.273 91 H C -0.843 174.486 175.328 0.002 0.000 1.157 91 H CA 0.100 56.157 56.048 0.017 0.000 1.402 91 H CB 0.822 30.591 29.762 0.011 0.000 1.463 91 H HN 0.596 nan 8.280 nan 0.000 0.475 92 S N 4.452 120.068 115.700 -0.140 0.000 2.565 92 S HA 0.288 4.759 4.470 0.001 0.000 0.274 92 S C -1.013 173.479 174.600 -0.180 0.000 1.144 92 S CA -0.919 57.175 58.200 -0.177 0.000 0.849 92 S CB 1.259 64.427 63.200 -0.053 0.000 1.103 92 S HN 0.781 nan 8.310 nan 0.000 0.455 93 R N 1.389 121.788 120.500 -0.169 0.000 2.679 93 R HA 0.331 4.672 4.340 0.001 0.000 0.269 93 R C 0.493 176.773 176.300 -0.033 0.000 1.076 93 R CA -0.222 55.759 56.100 -0.198 0.000 1.160 93 R CB 0.089 30.323 30.300 -0.110 0.000 1.054 93 R HN 0.578 nan 8.270 nan 0.000 0.507 94 F N 1.525 121.539 119.950 0.106 0.000 2.171 94 F HA -0.188 4.340 4.527 0.001 0.000 0.300 94 F C 2.425 178.364 175.800 0.232 0.000 1.090 94 F CA 1.323 59.450 58.000 0.212 0.000 1.293 94 F CB -0.499 38.638 39.000 0.229 0.000 1.013 94 F HN 0.628 nan 8.300 nan 0.000 0.486 95 E N -0.179 120.201 120.200 0.299 0.000 2.204 95 E HA -0.207 4.144 4.350 0.001 0.000 0.195 95 E C 0.729 177.424 176.600 0.158 0.000 0.990 95 E CA 1.663 58.174 56.400 0.184 0.000 0.821 95 E CB -0.560 29.208 29.700 0.113 0.000 0.750 95 E HN 0.395 nan 8.360 nan 0.000 0.477 96 D N 0.969 121.456 120.400 0.146 0.000 2.360 96 D HA 0.182 4.823 4.640 0.001 0.000 0.210 96 D C 0.236 176.619 176.300 0.139 0.000 1.047 96 D CA 0.331 54.394 54.000 0.105 0.000 0.854 96 D CB 0.446 41.272 40.800 0.042 0.000 0.936 96 D HN 0.185 nan 8.370 nan 0.000 0.514 97 A N 1.268 124.221 122.820 0.221 0.000 2.454 97 A HA 0.176 4.497 4.320 0.001 0.000 0.260 97 A C 0.253 177.998 177.584 0.268 0.000 1.106 97 A CA 0.044 52.208 52.037 0.212 0.000 0.780 97 A CB 0.387 19.523 19.000 0.226 0.000 1.044 97 A HN -0.128 nan 8.150 nan 0.000 0.498 98 Q N 2.751 122.654 119.800 0.172 0.000 2.413 98 Q HA 0.415 4.755 4.340 0.001 0.000 0.258 98 Q C -0.859 175.223 176.000 0.137 0.000 1.037 98 Q CA 0.071 55.983 55.803 0.182 0.000 0.764 98 Q CB 1.247 30.059 28.738 0.122 0.000 1.217 98 Q HN 0.715 nan 8.270 nan 0.000 0.490 99 L N 3.586 124.912 121.223 0.171 0.000 2.379 99 L HA 0.417 4.758 4.340 0.001 0.000 0.269 99 L C -0.794 176.148 176.870 0.120 0.000 1.084 99 L CA -1.534 53.359 54.840 0.087 0.000 0.802 99 L CB 0.601 42.634 42.059 -0.044 0.000 1.175 99 L HN 0.324 nan 8.230 nan 0.000 0.448 100 P HA 0.015 nan 4.420 nan 0.000 0.231 100 P C -0.097 177.200 177.300 -0.005 0.000 1.168 100 P CA 0.784 63.910 63.100 0.043 0.000 0.779 100 P CB 0.438 32.157 31.700 0.030 0.000 0.844 101 R N -1.738 118.719 120.500 -0.071 0.000 3.006 101 R HA 0.602 4.942 4.340 0.001 0.000 0.261 101 R C -0.551 175.538 176.300 -0.352 0.000 1.113 101 R CA -1.015 54.957 56.100 -0.213 0.000 0.973 101 R CB 1.113 31.232 30.300 -0.302 0.000 1.341 101 R HN -0.265 nan 8.270 nan 0.000 0.437 102 R N -0.530 119.712 120.500 -0.431 0.000 2.856 102 R HA 0.510 4.850 4.340 0.001 0.000 0.258 102 R C -1.208 174.707 176.300 -0.641 0.000 1.066 102 R CA -0.760 55.148 56.100 -0.320 0.000 1.045 102 R CB 1.479 31.752 30.300 -0.045 0.000 1.178 102 R HN 0.453 nan 8.270 nan 0.000 0.499 103 Y N -0.558 119.768 120.300 0.043 0.000 2.477 103 Y HA 0.195 4.745 4.550 0.001 0.000 0.347 103 Y C 0.497 176.416 175.900 0.030 0.000 0.981 103 Y CA -0.789 57.316 58.100 0.007 0.000 1.033 103 Y CB 1.904 40.345 38.460 -0.032 0.000 1.245 103 Y HN 0.561 nan 8.280 nan 0.000 0.455 104 D N 0.502 120.993 120.400 0.152 0.000 2.249 104 D HA -0.014 4.627 4.640 0.001 0.000 0.205 104 D C -0.420 175.991 176.300 0.184 0.000 0.962 104 D CA 1.055 55.141 54.000 0.142 0.000 0.860 104 D CB 0.428 41.310 40.800 0.138 0.000 0.955 104 D HN 0.520 nan 8.370 nan 0.000 0.505 105 N N 0.576 119.362 118.700 0.144 0.000 2.310 105 N HA 0.390 5.131 4.740 0.001 0.000 0.292 105 N C -0.782 174.780 175.510 0.087 0.000 1.049 105 N CA -0.343 52.822 53.050 0.191 0.000 0.849 105 N CB 2.947 41.462 38.487 0.046 0.000 1.532 105 N HN -0.089 nan 8.380 nan 0.000 0.479 106 I N 1.423 122.099 120.570 0.176 0.000 2.545 106 I HA 0.390 4.561 4.170 0.001 0.000 0.292 106 I C -0.509 175.686 176.117 0.131 0.000 1.040 106 I CA -1.049 60.291 61.300 0.067 0.000 1.068 106 I CB 2.471 40.511 38.000 0.067 0.000 1.251 106 I HN 0.031 nan 8.210 nan 0.000 0.424 107 V N 6.773 126.708 119.914 0.035 0.000 2.409 107 V HA 0.380 4.501 4.120 0.001 0.000 0.291 107 V C -0.603 175.521 176.094 0.050 0.000 1.020 107 V CA -0.515 61.827 62.300 0.071 0.000 0.848 107 V CB 1.979 33.872 31.823 0.115 0.000 0.990 107 V HN 0.410 nan 8.190 nan 0.000 0.430 108 L N 5.329 126.585 121.223 0.055 0.000 2.462 108 L HA 0.565 4.906 4.340 0.001 0.000 0.255 108 L C -0.125 176.786 176.870 0.069 0.000 1.076 108 L CA 0.378 55.236 54.840 0.031 0.000 0.920 108 L CB 1.607 43.657 42.059 -0.015 0.000 1.214 108 L HN 0.689 nan 8.230 nan 0.000 0.472 109 T N 2.488 117.077 114.554 0.058 0.000 2.791 109 T HA 0.363 4.714 4.350 0.001 0.000 0.288 109 T C 0.157 174.934 174.700 0.128 0.000 0.999 109 T CA -0.062 62.072 62.100 0.057 0.000 0.952 109 T CB -0.013 68.750 68.868 -0.175 0.000 0.938 109 T HN 0.701 nan 8.240 nan 0.000 0.444 110 H N 2.438 121.514 119.070 0.010 0.000 2.756 110 H HA -0.133 4.423 4.556 0.001 0.000 0.315 110 H C 0.463 175.868 175.328 0.129 0.000 1.210 110 H CA 0.423 56.517 56.048 0.077 0.000 1.150 110 H CB -1.388 28.418 29.762 0.074 0.000 1.463 110 H HN 0.422 nan 8.280 nan 0.000 0.427 111 V N -0.632 119.408 119.914 0.210 0.000 3.137 111 V HA -0.076 4.044 4.120 0.001 0.000 0.236 111 V C 1.979 178.222 176.094 0.248 0.000 1.260 111 V CA 0.765 63.187 62.300 0.203 0.000 1.244 111 V CB 0.053 31.981 31.823 0.174 0.000 1.016 111 V HN 0.205 nan 8.190 nan 0.000 0.477 112 L N 1.883 123.206 121.223 0.167 0.000 2.079 112 L HA -0.139 4.202 4.340 0.001 0.000 0.210 112 L C 2.614 179.630 176.870 0.243 0.000 1.081 112 L CA 2.268 57.207 54.840 0.166 0.000 0.752 112 L CB -0.630 41.466 42.059 0.061 0.000 0.896 112 L HN 0.588 nan 8.230 nan 0.000 0.433 113 E N -1.667 118.652 120.200 0.198 0.000 2.409 113 E HA -0.249 4.102 4.350 0.001 0.000 0.198 113 E C 1.319 177.854 176.600 -0.109 0.000 1.024 113 E CA 1.288 57.693 56.400 0.009 0.000 0.861 113 E CB -0.795 28.747 29.700 -0.264 0.000 0.788 113 E HN 0.676 nan 8.360 nan 0.000 0.521 114 H N 0.133 119.211 119.070 0.015 0.000 2.539 114 H HA 0.174 4.731 4.556 0.001 0.000 0.267 114 H C 0.236 175.593 175.328 0.049 0.000 0.982 114 H CA -0.030 56.040 56.048 0.036 0.000 1.146 114 H CB 0.658 30.444 29.762 0.039 0.000 1.382 114 H HN 0.086 nan 8.280 nan 0.000 0.577 115 I N 1.708 122.387 120.570 0.182 0.000 2.359 115 I HA -0.004 4.167 4.170 0.001 0.000 0.294 115 I C 0.964 177.145 176.117 0.106 0.000 0.987 115 I CA -0.504 60.893 61.300 0.162 0.000 1.225 115 I CB 1.625 39.738 38.000 0.190 0.000 1.366 115 I HN 0.006 nan 8.210 nan 0.000 0.466 116 D N 2.664 123.117 120.400 0.088 0.000 2.117 116 D HA -0.141 4.500 4.640 0.001 0.000 0.197 116 D C 0.601 176.939 176.300 0.063 0.000 0.987 116 D CA 1.713 55.752 54.000 0.065 0.000 0.829 116 D CB 0.299 41.134 40.800 0.058 0.000 0.961 116 D HN 0.468 nan 8.370 nan 0.000 0.460 117 D N -0.197 120.246 120.400 0.071 0.000 2.483 117 D HA 0.105 4.746 4.640 0.001 0.000 0.281 117 D C -1.689 174.653 176.300 0.069 0.000 1.174 117 D CA -2.009 52.027 54.000 0.060 0.000 0.938 117 D CB 1.299 42.127 40.800 0.047 0.000 1.002 117 D HN -0.055 nan 8.370 nan 0.000 0.501 118 P HA -0.135 nan 4.420 nan 0.000 0.217 118 P C 1.632 178.963 177.300 0.051 0.000 1.150 118 P CA 0.438 63.597 63.100 0.099 0.000 0.832 118 P CB 0.606 32.416 31.700 0.184 0.000 0.787 119 V N 0.910 120.850 119.914 0.043 0.000 2.407 119 V HA -0.226 3.895 4.120 0.001 0.000 0.248 119 V C 2.843 178.927 176.094 -0.017 0.000 1.055 119 V CA 2.117 64.422 62.300 0.009 0.000 1.049 119 V CB -1.717 30.113 31.823 0.011 0.000 0.662 119 V HN 0.111 nan 8.190 nan 0.000 0.455 120 A N -0.125 122.690 122.820 -0.008 0.000 1.902 120 A HA -0.200 4.120 4.320 0.001 0.000 0.217 120 A C 2.162 179.710 177.584 -0.060 0.000 1.181 120 A CA 2.112 54.131 52.037 -0.029 0.000 0.623 120 A CB -0.538 18.459 19.000 -0.005 0.000 0.818 120 A HN 0.454 nan 8.150 nan 0.000 0.443 121 L N -0.132 121.071 121.223 -0.033 0.000 1.994 121 L HA -0.089 4.252 4.340 0.001 0.000 0.208 121 L C 2.287 179.082 176.870 -0.125 0.000 1.071 121 L CA 1.761 56.558 54.840 -0.071 0.000 0.745 121 L CB -0.643 41.398 42.059 -0.031 0.000 0.892 121 L HN 0.397 nan 8.230 nan 0.000 0.431 122 L N -0.371 120.799 121.223 -0.087 0.000 2.079 122 L HA -0.262 4.079 4.340 0.001 0.000 0.210 122 L C 2.650 179.450 176.870 -0.116 0.000 1.081 122 L CA 1.793 56.578 54.840 -0.093 0.000 0.752 122 L CB -0.659 41.357 42.059 -0.072 0.000 0.896 122 L HN 0.370 nan 8.230 nan 0.000 0.433 123 K N 0.129 120.457 120.400 -0.119 0.000 2.057 123 K HA -0.143 4.177 4.320 0.001 0.000 0.206 123 K C 2.341 178.815 176.600 -0.209 0.000 1.050 123 K CA 0.926 57.135 56.287 -0.130 0.000 0.935 123 K CB 0.048 32.486 32.500 -0.102 0.000 0.715 123 K HN 0.150 nan 8.250 nan 0.000 0.439 124 R N 0.520 120.840 120.500 -0.301 0.000 2.096 124 R HA -0.147 4.194 4.340 0.001 0.000 0.240 124 R C 2.356 178.265 176.300 -0.652 0.000 1.139 124 R CA 1.830 57.588 56.100 -0.570 0.000 0.952 124 R CB -0.535 29.289 30.300 -0.793 0.000 0.854 124 R HN 0.303 nan 8.270 nan 0.000 0.436 125 I N 0.851 121.188 120.570 -0.389 0.000 2.163 125 I HA -0.333 3.838 4.170 0.001 0.000 0.243 125 I C 2.261 178.338 176.117 -0.067 0.000 1.085 125 I CA 1.588 62.828 61.300 -0.098 0.000 1.347 125 I CB -0.388 37.621 38.000 0.014 0.000 1.044 125 I HN 0.226 nan 8.210 nan 0.000 0.408 126 N N 0.653 119.292 118.700 -0.102 0.000 2.106 126 N HA -0.197 4.543 4.740 0.001 0.000 0.188 126 N C 1.419 176.886 175.510 -0.071 0.000 1.029 126 N CA 1.745 54.755 53.050 -0.066 0.000 0.848 126 N CB 0.056 38.499 38.487 -0.073 0.000 1.007 126 N HN 0.193 nan 8.380 nan 0.000 0.423 127 D N -0.822 119.502 120.400 -0.127 0.000 2.240 127 D HA -0.012 4.629 4.640 0.001 0.000 0.206 127 D C 0.711 176.943 176.300 -0.112 0.000 0.963 127 D CA 0.831 54.764 54.000 -0.111 0.000 0.863 127 D CB -0.025 40.702 40.800 -0.123 0.000 0.973 127 D HN 0.322 nan 8.370 nan 0.000 0.501 128 D N -1.513 118.759 120.400 -0.212 0.000 2.431 128 D HA 0.020 4.660 4.640 0.001 0.000 0.227 128 D C 1.506 177.864 176.300 0.096 0.000 1.030 128 D CA 0.268 54.159 54.000 -0.182 0.000 0.897 128 D CB 0.183 40.688 40.800 -0.491 0.000 1.058 128 D HN 0.230 nan 8.370 nan 0.000 0.500 129 W N 0.772 122.111 121.300 0.064 0.000 2.842 129 W HA 0.373 5.033 4.660 0.001 0.000 0.267 129 W C 0.443 177.053 176.519 0.152 0.000 1.219 129 W CA -0.391 57.039 57.345 0.142 0.000 1.458 129 W CB -0.291 29.246 29.460 0.129 0.000 1.006 129 W HN -0.173 nan 8.180 nan 0.000 0.603 130 L N 1.542 122.928 121.223 0.271 0.000 2.367 130 L HA 0.351 4.691 4.340 0.001 0.000 0.275 130 L C 0.963 177.906 176.870 0.120 0.000 1.129 130 L CA -0.492 54.457 54.840 0.182 0.000 0.839 130 L CB 0.455 42.573 42.059 0.099 0.000 1.133 130 L HN -0.237 nan 8.230 nan 0.000 0.453 131 A N 4.066 126.946 122.820 0.100 0.000 2.386 131 A HA 0.156 4.476 4.320 0.001 0.000 0.246 131 A C 0.165 177.775 177.584 0.044 0.000 1.089 131 A CA -0.540 51.525 52.037 0.048 0.000 0.790 131 A CB 0.169 19.189 19.000 0.032 0.000 1.042 131 A HN 0.656 nan 8.150 nan 0.000 0.497 132 E N 0.080 120.297 120.200 0.028 0.000 2.465 132 E HA 0.267 4.618 4.350 0.001 0.000 0.260 132 E C 1.270 177.891 176.600 0.034 0.000 0.980 132 E CA 1.492 57.907 56.400 0.025 0.000 0.927 132 E CB 0.315 30.025 29.700 0.017 0.000 0.934 132 E HN 1.410 nan 8.360 nan 0.000 0.459 133 G N 2.674 111.494 108.800 0.033 0.000 2.184 133 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 133 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 133 G C 0.705 175.640 174.900 0.060 0.000 0.975 133 G CA 0.263 45.389 45.100 0.044 0.000 0.642 133 G HN 0.767 nan 8.290 nan 0.000 0.536 134 G N -0.623 108.213 108.800 0.060 0.000 2.539 134 G HA2 0.591 4.551 3.960 0.001 0.000 0.258 134 G HA3 0.591 4.551 3.960 0.001 0.000 0.258 134 G C -0.001 174.930 174.900 0.052 0.000 1.202 134 G CA -0.533 44.618 45.100 0.086 0.000 0.851 134 G HN 0.521 nan 8.290 nan 0.000 0.556 135 R N -0.288 120.253 120.500 0.069 0.000 2.599 135 R HA 0.415 4.756 4.340 0.001 0.000 0.295 135 R C -1.221 175.028 176.300 -0.084 0.000 0.963 135 R CA -0.867 55.190 56.100 -0.072 0.000 0.883 135 R CB 2.229 32.432 30.300 -0.161 0.000 1.171 135 R HN 0.388 nan 8.270 nan 0.000 0.450 136 L N 2.847 123.945 121.223 -0.208 0.000 2.295 136 L HA 0.476 4.817 4.340 0.001 0.000 0.285 136 L C -1.362 175.280 176.870 -0.381 0.000 1.035 136 L CA -0.050 54.703 54.840 -0.145 0.000 0.806 136 L CB 0.722 42.733 42.059 -0.080 0.000 1.214 136 L HN 0.464 nan 8.230 nan 0.000 0.426 137 F N 6.526 126.395 119.950 -0.135 0.000 2.291 137 F HA 0.400 4.927 4.527 0.001 0.000 0.368 137 F C -0.346 175.386 175.800 -0.114 0.000 1.085 137 F CA -0.493 57.363 58.000 -0.240 0.000 1.165 137 F CB 1.015 39.482 39.000 -0.888 0.000 1.429 137 F HN 0.287 nan 8.300 nan 0.000 0.503 138 L N 5.024 126.339 121.223 0.155 0.000 2.262 138 L HA 0.720 5.061 4.340 0.001 0.000 0.288 138 L C -0.960 176.050 176.870 0.234 0.000 1.035 138 L CA -0.479 54.430 54.840 0.114 0.000 0.820 138 L CB 0.927 42.982 42.059 -0.007 0.000 1.204 138 L HN 0.245 nan 8.230 nan 0.000 0.424 139 V N 4.659 124.694 119.914 0.202 0.000 2.577 139 V HA 0.578 4.699 4.120 0.001 0.000 0.303 139 V C -0.547 175.658 176.094 0.185 0.000 1.042 139 V CA -0.510 61.942 62.300 0.253 0.000 0.872 139 V CB 1.657 33.656 31.823 0.293 0.000 0.998 139 V HN 0.884 nan 8.190 nan 0.000 0.423 140 C N 5.341 124.696 119.300 0.093 0.000 2.889 140 C HA 0.656 5.116 4.460 0.001 0.000 0.307 140 C C -2.668 172.223 174.990 -0.165 0.000 1.251 140 C CA -1.393 57.568 59.018 -0.095 0.000 1.593 140 C CB 2.726 30.439 27.740 -0.045 0.000 2.104 140 C HN 0.636 nan 8.230 nan 0.000 0.476 141 P HA 0.090 nan 4.420 nan 0.000 0.266 141 P C -1.021 176.281 177.300 0.003 0.000 1.195 141 P CA 0.230 63.229 63.100 -0.167 0.000 0.768 141 P CB 0.359 31.956 31.700 -0.171 0.000 0.838 142 N N 1.461 120.201 118.700 0.067 0.000 2.424 142 N HA 0.344 5.084 4.740 0.001 0.000 0.271 142 N C 1.110 176.659 175.510 0.065 0.000 0.985 142 N CA -0.503 52.594 53.050 0.077 0.000 0.921 142 N CB 0.847 39.386 38.487 0.087 0.000 1.149 142 N HN 0.266 nan 8.380 nan 0.000 0.492 143 A N 3.879 126.733 122.820 0.057 0.000 1.948 143 A HA -0.195 4.125 4.320 0.001 0.000 0.220 143 A C 1.232 178.838 177.584 0.036 0.000 1.177 143 A CA 1.487 53.547 52.037 0.038 0.000 0.636 143 A CB -0.315 18.706 19.000 0.033 0.000 0.815 143 A HN 0.781 nan 8.150 nan 0.000 0.449 144 N N -0.072 118.651 118.700 0.037 0.000 2.270 144 N HA 0.292 5.033 4.740 0.001 0.000 0.198 144 N C 0.377 175.886 175.510 -0.002 0.000 1.117 144 N CA 0.639 53.702 53.050 0.022 0.000 0.845 144 N CB -0.223 38.279 38.487 0.024 0.000 0.980 144 N HN 0.477 nan 8.380 nan 0.000 0.486 145 A N 0.335 123.161 122.820 0.011 0.000 2.587 145 A HA 0.048 4.368 4.320 0.001 0.000 0.233 145 A C 1.691 179.258 177.584 -0.028 0.000 1.049 145 A CA -0.137 51.895 52.037 -0.008 0.000 0.754 145 A CB 0.372 19.412 19.000 0.066 0.000 0.977 145 A HN 0.043 nan 8.150 nan 0.000 0.509 146 V N 2.951 122.804 119.914 -0.101 0.000 2.324 146 V HA -0.306 3.814 4.120 0.001 0.000 0.250 146 V C 2.811 178.913 176.094 0.015 0.000 1.060 146 V CA 2.900 65.164 62.300 -0.059 0.000 1.042 146 V CB -1.071 30.702 31.823 -0.085 0.000 0.650 146 V HN 1.153 nan 8.190 nan 0.000 0.450 147 S N 0.169 115.898 115.700 0.050 0.000 2.382 147 S HA -0.271 4.200 4.470 0.001 0.000 0.228 147 S C 2.068 176.701 174.600 0.055 0.000 1.027 147 S CA 1.622 59.857 58.200 0.058 0.000 0.991 147 S CB -0.509 62.744 63.200 0.089 0.000 0.823 147 S HN 0.579 nan 8.310 nan 0.000 0.469 148 R N 1.168 121.703 120.500 0.058 0.000 2.075 148 R HA -0.037 4.304 4.340 0.001 0.000 0.232 148 R C 2.709 179.031 176.300 0.037 0.000 1.126 148 R CA 1.541 57.672 56.100 0.051 0.000 0.963 148 R CB -0.298 30.032 30.300 0.050 0.000 0.858 148 R HN 0.569 nan 8.270 nan 0.000 0.435 149 Q N 0.049 119.866 119.800 0.028 0.000 2.135 149 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 149 Q C 2.171 178.187 176.000 0.028 0.000 0.981 149 Q CA 1.544 57.363 55.803 0.026 0.000 0.856 149 Q CB -0.089 28.660 28.738 0.017 0.000 0.902 149 Q HN 0.452 nan 8.270 nan 0.000 0.425 150 I N 0.626 121.213 120.570 0.029 0.000 2.252 150 I HA -0.250 3.921 4.170 0.001 0.000 0.245 150 I C 2.455 178.592 176.117 0.033 0.000 1.102 150 I CA 0.885 62.202 61.300 0.028 0.000 1.385 150 I CB -0.417 37.597 38.000 0.023 0.000 1.064 150 I HN 0.125 nan 8.210 nan 0.000 0.414 151 A N 0.368 123.213 122.820 0.042 0.000 1.940 151 A HA -0.161 4.160 4.320 0.001 0.000 0.219 151 A C 2.436 180.041 177.584 0.035 0.000 1.176 151 A CA 1.758 53.824 52.037 0.047 0.000 0.631 151 A CB -0.915 18.119 19.000 0.057 0.000 0.814 151 A HN 0.258 nan 8.150 nan 0.000 0.446 152 V N 0.411 120.345 119.914 0.033 0.000 2.358 152 V HA -0.119 4.002 4.120 0.001 0.000 0.246 152 V C 1.362 177.477 176.094 0.034 0.000 1.047 152 V CA 1.315 63.636 62.300 0.034 0.000 1.035 152 V CB -0.572 31.275 31.823 0.040 0.000 0.658 152 V HN 0.391 nan 8.190 nan 0.000 0.452 156 I N 0.628 121.209 120.570 0.018 0.000 2.617 156 I HA 0.286 4.456 4.170 0.001 0.000 0.256 156 I C 0.580 176.702 176.117 0.007 0.000 1.167 156 I CA 1.103 62.409 61.300 0.011 0.000 1.469 156 I CB 0.161 38.171 38.000 0.017 0.000 1.098 156 I HN 0.053 nan 8.210 nan 0.000 0.436 157 I N -0.346 120.231 120.570 0.011 0.000 2.498 157 I HA 0.104 4.274 4.170 0.001 0.000 0.290 157 I C 1.295 177.418 176.117 0.010 0.000 1.032 157 I CA -0.289 61.008 61.300 -0.004 0.000 1.073 157 I CB 2.150 40.142 38.000 -0.013 0.000 1.251 157 I HN -0.037 nan 8.210 nan 0.000 0.426 158 S N 4.228 119.937 115.700 0.014 0.000 2.368 158 S HA -0.065 4.406 4.470 0.001 0.000 0.224 158 S C 0.554 175.268 174.600 0.190 0.000 1.029 158 S CA 0.893 59.157 58.200 0.108 0.000 0.988 158 S CB -0.294 63.020 63.200 0.189 0.000 0.838 158 S HN 0.817 nan 8.310 nan 0.000 0.462 159 H N -1.391 117.684 119.070 0.009 0.000 2.948 159 H HA 0.461 5.018 4.556 0.001 0.000 0.315 159 H C -0.249 175.088 175.328 0.015 0.000 1.360 159 H CA -0.684 55.370 56.048 0.010 0.000 1.125 159 H CB -0.081 29.684 29.762 0.005 0.000 1.844 159 H HN -0.065 nan 8.280 nan 0.000 0.529 160 N N 0.360 119.092 118.700 0.054 0.000 2.069 160 N HA -0.179 4.561 4.740 0.001 0.000 0.191 160 N C 1.616 177.084 175.510 -0.070 0.000 1.031 160 N CA 2.577 55.626 53.050 -0.001 0.000 0.852 160 N CB -0.343 38.174 38.487 0.049 0.000 1.018 160 N HN 0.653 nan 8.380 nan 0.000 0.423 161 S N -0.683 114.981 115.700 -0.060 0.000 2.631 161 S HA 0.431 4.902 4.470 0.001 0.000 0.217 161 S C 0.745 175.211 174.600 -0.223 0.000 0.958 161 S CA -0.329 57.829 58.200 -0.071 0.000 0.920 161 S CB -0.302 62.926 63.200 0.048 0.000 0.776 161 S HN 0.381 nan 8.310 nan 0.000 0.517 162 A N 1.275 123.744 122.820 -0.585 0.000 2.492 162 A HA 0.495 4.815 4.320 0.001 0.000 0.236 162 A C 0.109 177.589 177.584 -0.175 0.000 1.078 162 A CA -0.227 51.502 52.037 -0.513 0.000 0.773 162 A CB 0.157 18.799 19.000 -0.596 0.000 1.023 162 A HN 0.464 nan 8.150 nan 0.000 0.504 163 V N 2.615 122.483 119.914 -0.077 0.000 2.347 163 V HA 0.375 4.496 4.120 0.001 0.000 0.280 163 V C 0.909 177.014 176.094 0.018 0.000 1.021 163 V CA 0.043 62.355 62.300 0.020 0.000 0.847 163 V CB 0.876 32.758 31.823 0.100 0.000 0.990 163 V HN 1.155 nan 8.190 nan 0.000 0.444 164 T N 0.727 115.294 114.554 0.022 0.000 2.788 164 T HA 0.181 4.532 4.350 0.001 0.000 0.287 164 T C 1.091 175.820 174.700 0.047 0.000 1.007 164 T CA 0.140 62.247 62.100 0.012 0.000 1.005 164 T CB 1.227 70.096 68.868 0.002 0.000 1.012 164 T HN 0.734 nan 8.240 nan 0.000 0.530 165 E N 0.573 120.789 120.200 0.028 0.000 2.072 165 E HA -0.078 4.272 4.350 0.001 0.000 0.191 165 E C 2.324 178.978 176.600 0.091 0.000 0.985 165 E CA 1.133 57.568 56.400 0.057 0.000 0.801 165 E CB -0.699 29.011 29.700 0.016 0.000 0.750 165 E HN 0.796 nan 8.360 nan 0.000 0.452 166 A N 0.936 123.777 122.820 0.035 0.000 1.908 166 A HA -0.252 4.069 4.320 0.001 0.000 0.218 166 A C 1.958 179.530 177.584 -0.021 0.000 1.181 166 A CA 1.845 53.887 52.037 0.009 0.000 0.627 166 A CB -0.597 18.388 19.000 -0.024 0.000 0.818 166 A HN 0.364 nan 8.150 nan 0.000 0.445 167 E N -1.484 118.685 120.200 -0.053 0.000 2.077 167 E HA -0.161 4.190 4.350 0.001 0.000 0.193 167 E C 1.740 178.270 176.600 -0.117 0.000 0.989 167 E CA 1.249 57.523 56.400 -0.210 0.000 0.800 167 E CB -0.282 29.354 29.700 -0.108 0.000 0.746 167 E HN 0.680 nan 8.360 nan 0.000 0.452 168 F N 1.460 121.369 119.950 -0.068 0.000 2.134 168 F HA -0.201 4.327 4.527 0.001 0.000 0.299 168 F C 2.221 178.014 175.800 -0.011 0.000 1.097 168 F CA 1.437 59.424 58.000 -0.022 0.000 1.264 168 F CB -0.276 38.718 39.000 -0.010 0.000 1.001 168 F HN -0.035 nan 8.300 nan 0.000 0.479 169 A N -1.101 121.787 122.820 0.114 0.000 1.978 169 A HA -0.296 4.025 4.320 0.001 0.000 0.220 169 A C 1.888 179.466 177.584 -0.011 0.000 1.170 169 A CA 1.997 54.066 52.037 0.054 0.000 0.636 169 A CB -1.292 17.763 19.000 0.093 0.000 0.810 169 A HN 0.630 nan 8.150 nan 0.000 0.448 170 H N -1.391 117.595 119.070 -0.140 0.000 2.546 170 H HA 0.227 4.784 4.556 0.001 0.000 0.277 170 H C 1.417 176.713 175.328 -0.053 0.000 1.004 170 H CA 1.213 57.190 56.048 -0.119 0.000 1.231 170 H CB -0.021 29.604 29.762 -0.228 0.000 1.382 170 H HN 0.560 nan 8.280 nan 0.000 0.580 171 G N -0.905 107.778 108.800 -0.195 0.000 2.192 171 G HA2 -0.222 3.738 3.960 0.001 0.000 0.193 171 G HA3 -0.222 3.738 3.960 0.001 0.000 0.193 171 G C -0.227 174.530 174.900 -0.238 0.000 0.999 171 G CA -0.031 44.962 45.100 -0.178 0.000 0.659 171 G HN 0.590 nan 8.290 nan 0.000 0.503 172 H N 0.377 119.193 119.070 -0.424 0.000 2.848 172 H HA 0.358 4.915 4.556 0.001 0.000 0.341 172 H C 1.136 176.347 175.328 -0.195 0.000 1.060 172 H CA -0.277 55.557 56.048 -0.356 0.000 1.444 172 H CB 0.806 30.450 29.762 -0.197 0.000 1.446 172 H HN -0.003 nan 8.280 nan 0.000 0.583 173 R N 1.579 122.062 120.500 -0.028 0.000 2.476 173 R HA 0.148 4.488 4.340 0.001 0.000 0.276 173 R C -0.118 176.170 176.300 -0.019 0.000 0.941 173 R CA 0.176 56.291 56.100 0.023 0.000 1.088 173 R CB -0.300 30.006 30.300 0.009 0.000 1.216 173 R HN 0.667 nan 8.270 nan 0.000 0.533 174 C N -2.829 116.406 119.300 -0.107 0.000 3.275 174 C HA 0.702 5.162 4.460 0.001 0.000 0.340 174 C C -0.911 173.936 174.990 -0.239 0.000 1.366 174 C CA -0.742 58.151 59.018 -0.208 0.000 1.227 174 C CB 1.851 29.343 27.740 -0.412 0.000 1.512 174 C HN 0.151 nan 8.230 nan 0.000 0.461 175 T N 1.840 116.254 114.554 -0.235 0.000 2.930 175 T HA 0.494 4.844 4.350 0.001 0.000 0.313 175 T C -1.045 173.573 174.700 -0.137 0.000 1.019 175 T CA 0.078 62.093 62.100 -0.143 0.000 1.004 175 T CB 0.142 68.975 68.868 -0.057 0.000 0.987 175 T HN 0.566 nan 8.240 nan 0.000 0.456 176 Y N 1.869 122.140 120.300 -0.049 0.000 2.326 176 Y HA 0.574 5.125 4.550 0.001 0.000 0.333 176 Y C 0.792 176.686 175.900 -0.010 0.000 1.240 176 Y CA -0.210 57.874 58.100 -0.027 0.000 1.365 176 Y CB 0.661 39.100 38.460 -0.035 0.000 1.289 176 Y HN 0.771 nan 8.280 nan 0.000 0.548 177 A N 1.587 124.529 122.820 0.203 0.000 2.437 177 A HA 0.514 4.835 4.320 0.001 0.000 0.292 177 A C 0.511 178.159 177.584 0.107 0.000 1.173 177 A CA -0.764 51.345 52.037 0.120 0.000 0.785 177 A CB 0.625 19.674 19.000 0.081 0.000 1.351 177 A HN 0.845 nan 8.150 nan 0.000 0.431 178 L N 0.286 121.546 121.223 0.062 0.000 2.079 178 L HA -0.200 4.141 4.340 0.001 0.000 0.210 178 L C 2.347 179.231 176.870 0.025 0.000 1.081 178 L CA 2.009 56.866 54.840 0.029 0.000 0.752 178 L CB -0.425 41.641 42.059 0.012 0.000 0.896 178 L HN 0.981 nan 8.230 nan 0.000 0.433 179 D N -0.934 119.489 120.400 0.039 0.000 2.097 179 D HA -0.202 4.439 4.640 0.001 0.000 0.197 179 D C 1.895 178.228 176.300 0.056 0.000 0.984 179 D CA 2.135 56.155 54.000 0.033 0.000 0.826 179 D CB -0.713 40.105 40.800 0.030 0.000 0.973 179 D HN 0.391 nan 8.370 nan 0.000 0.460 180 T N -1.290 113.331 114.554 0.111 0.000 2.985 180 T HA -0.019 4.332 4.350 0.001 0.000 0.266 180 T C 2.094 176.941 174.700 0.245 0.000 1.076 180 T CA 0.495 62.701 62.100 0.176 0.000 1.135 180 T CB -0.444 68.537 68.868 0.187 0.000 0.890 180 T HN 0.067 nan 8.240 nan 0.000 0.480 181 L N 1.750 123.067 121.223 0.157 0.000 2.027 181 L HA 0.142 4.483 4.340 0.001 0.000 0.206 181 L C 2.609 179.411 176.870 -0.114 0.000 1.074 181 L CA 1.951 56.697 54.840 -0.156 0.000 0.745 181 L CB -0.827 41.066 42.059 -0.275 0.000 0.898 181 L HN 0.386 nan 8.230 nan 0.000 0.433 182 E N -0.721 119.442 120.200 -0.062 0.000 2.150 182 E HA -0.272 4.079 4.350 0.001 0.000 0.193 182 E C 2.404 178.980 176.600 -0.040 0.000 0.985 182 E CA 0.878 57.238 56.400 -0.067 0.000 0.814 182 E CB -0.180 29.481 29.700 -0.065 0.000 0.752 182 E HN 0.421 nan 8.360 nan 0.000 0.466 183 R N 0.489 120.987 120.500 -0.003 0.000 2.080 183 R HA -0.197 4.144 4.340 0.001 0.000 0.236 183 R C 1.453 177.758 176.300 0.010 0.000 1.137 183 R CA 2.196 58.302 56.100 0.010 0.000 0.943 183 R CB -0.255 30.067 30.300 0.037 0.000 0.846 183 R HN 0.185 nan 8.270 nan 0.000 0.431 184 D N 0.173 120.592 120.400 0.032 0.000 2.117 184 D HA -0.095 4.545 4.640 0.001 0.000 0.197 184 D C 1.771 178.056 176.300 -0.025 0.000 0.987 184 D CA 1.537 55.555 54.000 0.030 0.000 0.829 184 D CB -0.306 40.551 40.800 0.096 0.000 0.961 184 D HN 0.412 nan 8.370 nan 0.000 0.460 185 A N 0.488 123.270 122.820 -0.063 0.000 1.883 185 A HA -0.179 4.141 4.320 0.001 0.000 0.217 185 A C 2.393 179.939 177.584 -0.064 0.000 1.186 185 A CA 2.090 54.079 52.037 -0.079 0.000 0.624 185 A CB -0.652 18.284 19.000 -0.107 0.000 0.822 185 A HN 0.199 nan 8.150 nan 0.000 0.444 186 S N -0.260 115.407 115.700 -0.055 0.000 2.368 186 S HA -0.165 4.305 4.470 0.001 0.000 0.225 186 S C 1.986 176.564 174.600 -0.037 0.000 1.030 186 S CA 1.410 59.581 58.200 -0.047 0.000 0.999 186 S CB -0.346 62.828 63.200 -0.043 0.000 0.844 186 S HN 0.608 nan 8.310 nan 0.000 0.459 187 R N 1.277 121.762 120.500 -0.026 0.000 2.152 187 R HA 0.041 4.382 4.340 0.001 0.000 0.232 187 R C 2.263 178.546 176.300 -0.028 0.000 1.117 187 R CA 1.123 57.211 56.100 -0.020 0.000 0.981 187 R CB -0.377 29.919 30.300 -0.006 0.000 0.870 187 R HN 0.415 nan 8.270 nan 0.000 0.451 188 A N -0.126 122.672 122.820 -0.036 0.000 2.206 188 A HA 0.177 4.498 4.320 0.001 0.000 0.211 188 A C 1.505 179.056 177.584 -0.054 0.000 1.158 188 A CA 0.904 52.913 52.037 -0.048 0.000 0.761 188 A CB -0.051 18.915 19.000 -0.057 0.000 0.801 188 A HN 0.450 nan 8.150 nan 0.000 0.473 189 G N -1.631 107.140 108.800 -0.050 0.000 2.157 189 G HA2 -0.194 3.767 3.960 0.001 0.000 0.239 189 G HA3 -0.194 3.767 3.960 0.001 0.000 0.239 189 G C 0.091 174.959 174.900 -0.054 0.000 0.982 189 G CA 0.176 45.247 45.100 -0.049 0.000 0.650 189 G HN 0.411 nan 8.290 nan 0.000 0.527 190 L N 0.498 121.684 121.223 -0.062 0.000 2.436 190 L HA 0.458 4.799 4.340 0.001 0.000 0.265 190 L C 0.991 177.817 176.870 -0.072 0.000 1.168 190 L CA -0.293 54.505 54.840 -0.069 0.000 0.815 190 L CB 1.009 43.019 42.059 -0.082 0.000 1.109 190 L HN 0.287 nan 8.230 nan 0.000 0.462 191 Q N 1.730 121.485 119.800 -0.076 0.000 2.303 191 Q HA 0.345 4.685 4.340 0.001 0.000 0.257 191 Q C -1.401 174.534 176.000 -0.109 0.000 0.941 191 Q CA -0.623 55.131 55.803 -0.081 0.000 0.931 191 Q CB 1.589 30.287 28.738 -0.067 0.000 1.215 191 Q HN 0.442 nan 8.270 nan 0.000 0.437 192 V N 4.595 124.438 119.914 -0.119 0.000 2.385 192 V HA 0.119 4.239 4.120 0.001 0.000 0.269 192 V C 1.185 177.181 176.094 -0.163 0.000 1.043 192 V CA 0.274 62.480 62.300 -0.156 0.000 0.906 192 V CB 0.933 32.665 31.823 -0.151 0.000 0.995 192 V HN 1.027 nan 8.190 nan 0.000 0.467 193 T N 1.355 115.799 114.554 -0.183 0.000 3.018 193 T HA 0.223 4.573 4.350 0.001 0.000 0.246 193 T C 0.115 174.721 174.700 -0.157 0.000 1.026 193 T CA 0.318 62.336 62.100 -0.136 0.000 1.081 193 T CB 0.153 68.974 68.868 -0.078 0.000 0.970 193 T HN 0.343 nan 8.240 nan 0.000 0.475 194 Y N 0.796 120.879 120.300 -0.362 0.000 2.492 194 Y HA 0.674 5.225 4.550 0.001 0.000 0.346 194 Y C -0.656 174.989 175.900 -0.425 0.000 0.997 194 Y CA -1.339 56.534 58.100 -0.380 0.000 1.025 194 Y CB 1.985 40.145 38.460 -0.501 0.000 1.263 194 Y HN -0.009 nan 8.280 nan 0.000 0.454 195 R N 2.048 122.378 120.500 -0.283 0.000 2.534 195 R HA 0.792 5.132 4.340 0.001 0.000 0.301 195 R C -0.976 175.269 176.300 -0.092 0.000 0.961 195 R CA -0.641 55.332 56.100 -0.211 0.000 0.871 195 R CB 2.163 32.357 30.300 -0.177 0.000 1.170 195 R HN 0.587 nan 8.270 nan 0.000 0.446 196 S N 0.295 115.959 115.700 -0.060 0.000 2.752 196 S HA 0.830 5.300 4.470 0.001 0.000 0.284 196 S C -1.337 173.360 174.600 0.161 0.000 1.189 196 S CA -0.542 57.706 58.200 0.079 0.000 0.835 196 S CB 1.806 65.111 63.200 0.175 0.000 1.192 196 S HN 0.703 nan 8.310 nan 0.000 0.506 197 G N 0.519 109.430 108.800 0.184 0.000 2.563 197 G HA2 0.716 4.677 3.960 0.001 0.000 0.302 197 G HA3 0.716 4.677 3.960 0.001 0.000 0.302 197 G C -1.734 173.289 174.900 0.204 0.000 1.301 197 G CA -0.578 44.637 45.100 0.192 0.000 0.965 197 G HN 0.665 nan 8.290 nan 0.000 0.480 198 I N 1.103 121.814 120.570 0.234 0.000 2.411 198 I HA 0.427 4.598 4.170 0.001 0.000 0.284 198 I C -0.774 175.534 176.117 0.318 0.000 1.012 198 I CA -0.444 61.012 61.300 0.260 0.000 1.119 198 I CB 1.234 39.394 38.000 0.266 0.000 1.261 198 I HN 0.582 nan 8.210 nan 0.000 0.448 199 F N 6.729 126.716 119.950 0.061 0.000 2.152 199 F HA -0.245 4.283 4.527 0.001 0.000 0.503 199 F C -0.744 175.141 175.800 0.141 0.000 1.268 199 F CA -0.296 57.737 58.000 0.054 0.000 1.619 199 F CB -0.378 38.666 39.000 0.072 0.000 2.580 199 F HN 0.407 nan 8.300 nan 0.000 0.727 200 F N 7.673 127.422 119.950 -0.335 0.000 2.538 200 F HA 0.219 4.746 4.527 0.001 0.000 0.382 200 F C 0.475 176.247 175.800 -0.047 0.000 1.069 200 F CA 0.423 58.323 58.000 -0.167 0.000 1.138 200 F CB 0.190 39.058 39.000 -0.219 0.000 1.068 200 F HN 0.351 nan 8.300 nan 0.000 0.556 201 K N 5.519 126.026 120.400 0.179 0.000 2.464 201 K HA 0.579 4.900 4.320 0.001 0.000 0.252 201 K C -0.079 176.724 176.600 0.339 0.000 1.000 201 K CA -0.190 56.403 56.287 0.509 0.000 0.951 201 K CB 1.019 33.824 32.500 0.508 0.000 1.183 201 K HN 0.700 nan 8.250 nan 0.000 0.445 202 A N 5.309 128.389 122.820 0.434 0.000 2.288 202 A HA 0.281 4.602 4.320 0.001 0.000 0.216 202 A C 0.155 177.777 177.584 0.063 0.000 1.199 202 A CA -0.054 52.120 52.037 0.227 0.000 0.891 202 A CB 0.273 19.430 19.000 0.262 0.000 0.923 202 A HN 0.566 nan 8.150 nan 0.000 0.500 203 L N -0.187 121.031 121.223 -0.008 0.000 2.330 203 L HA 0.696 5.037 4.340 0.001 0.000 0.271 203 L C 0.519 177.265 176.870 -0.207 0.000 1.013 203 L CA -0.977 53.634 54.840 -0.381 0.000 0.816 203 L CB 1.745 43.122 42.059 -1.137 0.000 1.287 203 L HN 0.159 nan 8.230 nan 0.000 0.435 204 A N 1.237 123.887 122.820 -0.283 0.000 2.366 204 A HA 0.194 4.514 4.320 0.001 0.000 0.249 204 A C 0.768 178.286 177.584 -0.111 0.000 1.084 204 A CA -0.309 51.659 52.037 -0.116 0.000 0.794 204 A CB 0.139 19.109 19.000 -0.049 0.000 1.034 204 A HN 0.866 nan 8.150 nan 0.000 0.491 205 N N 0.214 118.957 118.700 0.072 0.000 2.094 205 N HA -0.232 4.509 4.740 0.001 0.000 0.191 205 N C 1.258 176.841 175.510 0.121 0.000 1.023 205 N CA 2.371 55.478 53.050 0.095 0.000 0.857 205 N CB -0.704 37.892 38.487 0.182 0.000 1.013 205 N HN 0.824 nan 8.380 nan 0.000 0.426 206 F N 0.480 120.460 119.950 0.049 0.000 2.234 206 F HA -0.005 4.523 4.527 0.001 0.000 0.299 206 F C 1.910 177.716 175.800 0.009 0.000 1.087 206 F CA 0.760 58.781 58.000 0.034 0.000 1.340 206 F CB -0.655 38.353 39.000 0.014 0.000 1.031 206 F HN -0.010 nan 8.300 nan 0.000 0.500 207 Q N -0.239 118.996 119.800 -0.941 0.000 2.123 207 Q HA -0.116 4.224 4.340 0.001 0.000 0.199 207 Q C 1.936 177.700 176.000 -0.394 0.000 0.966 207 Q CA 1.840 57.189 55.803 -0.756 0.000 0.845 207 Q CB -0.489 27.685 28.738 -0.940 0.000 0.907 207 Q HN 0.608 nan 8.270 nan 0.000 0.439 208 W N 1.617 122.744 121.300 -0.287 0.000 2.335 208 W HA -0.193 4.468 4.660 0.001 0.000 0.311 208 W C 1.766 178.269 176.519 -0.027 0.000 1.213 208 W CA 0.861 58.112 57.345 -0.158 0.000 1.274 208 W CB -0.092 29.170 29.460 -0.330 0.000 1.148 208 W HN 0.157 nan 8.180 nan 0.000 0.498 209 D N -0.424 120.114 120.400 0.230 0.000 2.178 209 D HA -0.175 4.466 4.640 0.001 0.000 0.201 209 D C 1.949 178.321 176.300 0.121 0.000 0.980 209 D CA 1.326 55.438 54.000 0.188 0.000 0.842 209 D CB -0.565 40.338 40.800 0.172 0.000 0.948 209 D HN 0.370 nan 8.370 nan 0.000 0.472 210 Q N 0.212 120.054 119.800 0.070 0.000 2.016 210 Q HA -0.044 4.297 4.340 0.001 0.000 0.200 210 Q C 2.427 178.445 176.000 0.029 0.000 0.978 210 Q CA 0.625 56.452 55.803 0.039 0.000 0.833 210 Q CB -0.019 28.723 28.738 0.007 0.000 0.895 210 Q HN 0.264 nan 8.270 nan 0.000 0.427 211 I N 0.621 121.191 120.570 0.000 0.000 2.493 211 I HA -0.241 3.929 4.170 0.001 0.000 0.254 211 I C 1.719 177.884 176.117 0.080 0.000 1.160 211 I CA 0.768 62.066 61.300 -0.004 0.000 1.445 211 I CB 0.173 38.113 38.000 -0.099 0.000 1.086 211 I HN 0.215 nan 8.210 nan 0.000 0.433 212 L N -0.177 121.139 121.223 0.157 0.000 2.291 212 L HA -0.171 4.170 4.340 0.001 0.000 0.214 212 L C 2.155 179.092 176.870 0.112 0.000 1.120 212 L CA 0.830 55.778 54.840 0.180 0.000 0.799 212 L CB -0.500 41.698 42.059 0.232 0.000 0.925 212 L HN 0.308 nan 8.230 nan 0.000 0.446 213 Q N -0.164 119.687 119.800 0.085 0.000 2.515 213 Q HA -0.050 4.291 4.340 0.001 0.000 0.212 213 Q C 0.870 176.897 176.000 0.045 0.000 0.970 213 Q CA 0.823 56.661 55.803 0.059 0.000 0.941 213 Q CB -0.106 28.661 28.738 0.049 0.000 0.998 213 Q HN 0.588 nan 8.270 nan 0.000 0.518 214 T N -4.665 109.916 114.554 0.045 0.000 2.905 214 T HA 0.401 4.751 4.350 0.001 0.000 0.283 214 T C 0.324 175.045 174.700 0.035 0.000 1.031 214 T CA -0.116 62.002 62.100 0.029 0.000 1.002 214 T CB 1.485 70.359 68.868 0.010 0.000 1.200 214 T HN 0.020 nan 8.240 nan 0.000 0.560 215 D N -0.468 119.946 120.400 0.023 0.000 2.388 215 D HA 0.406 5.047 4.640 0.001 0.000 0.221 215 D C 1.643 177.949 176.300 0.009 0.000 1.133 215 D CA -0.227 53.788 54.000 0.025 0.000 0.831 215 D CB -0.653 40.160 40.800 0.021 0.000 0.962 215 D HN 0.651 nan 8.370 nan 0.000 0.502 216 I N -0.377 120.188 120.570 -0.008 0.000 2.252 216 I HA 0.038 4.209 4.170 0.001 0.000 0.245 216 I C 0.788 176.859 176.117 -0.076 0.000 1.102 216 I CA 0.839 62.111 61.300 -0.047 0.000 1.385 216 I CB 0.187 38.144 38.000 -0.071 0.000 1.064 216 I HN 0.221 nan 8.210 nan 0.000 0.414 217 L N 0.581 121.777 121.223 -0.044 0.000 2.329 217 L HA 0.328 4.669 4.340 0.001 0.000 0.279 217 L C 0.256 177.188 176.870 0.104 0.000 1.014 217 L CA -0.584 54.230 54.840 -0.043 0.000 0.814 217 L CB 1.658 43.725 42.059 0.012 0.000 1.257 217 L HN 0.113 nan 8.230 nan 0.000 0.424 218 S N 1.071 116.864 115.700 0.155 0.000 2.693 218 S HA 0.229 4.699 4.470 0.001 0.000 0.276 218 S C 0.847 175.601 174.600 0.257 0.000 1.192 218 S CA -0.737 57.572 58.200 0.182 0.000 0.994 218 S CB 1.786 65.081 63.200 0.159 0.000 1.012 218 S HN 0.757 nan 8.310 nan 0.000 0.550 219 K N 0.592 121.110 120.400 0.196 0.000 2.103 219 K HA -0.197 4.123 4.320 0.001 0.000 0.207 219 K C 1.396 178.138 176.600 0.236 0.000 1.048 219 K CA 1.949 58.356 56.287 0.200 0.000 0.930 219 K CB -0.335 32.239 32.500 0.124 0.000 0.716 219 K HN 0.670 nan 8.250 nan 0.000 0.444 220 E N -0.284 120.039 120.200 0.205 0.000 2.150 220 E HA -0.164 4.187 4.350 0.001 0.000 0.193 220 E C 1.639 178.369 176.600 0.217 0.000 0.985 220 E CA 1.175 57.686 56.400 0.185 0.000 0.814 220 E CB -0.331 29.453 29.700 0.140 0.000 0.752 220 E HN 0.457 nan 8.360 nan 0.000 0.466 221 Y N 0.926 121.317 120.300 0.151 0.000 2.145 221 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 221 Y C 1.693 177.721 175.900 0.214 0.000 1.145 221 Y CA 1.492 59.687 58.100 0.159 0.000 1.148 221 Y CB -0.070 38.493 38.460 0.172 0.000 0.981 221 Y HN -0.025 nan 8.280 nan 0.000 0.507 222 L N -0.247 121.237 121.223 0.436 0.000 2.046 222 L HA -0.225 4.115 4.340 0.001 0.000 0.208 222 L C 2.089 179.179 176.870 0.366 0.000 1.077 222 L CA 1.447 56.597 54.840 0.517 0.000 0.747 222 L CB -0.680 41.773 42.059 0.656 0.000 0.896 222 L HN 0.197 nan 8.230 nan 0.000 0.432 223 D N 0.397 121.017 120.400 0.366 0.000 2.123 223 D HA -0.153 4.487 4.640 0.001 0.000 0.196 223 D C 2.147 178.474 176.300 0.045 0.000 0.992 223 D CA 1.589 55.743 54.000 0.257 0.000 0.833 223 D CB -0.382 40.566 40.800 0.246 0.000 0.954 223 D HN 0.359 nan 8.370 nan 0.000 0.455 224 G N 0.187 108.965 108.800 -0.037 0.000 2.422 224 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 224 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 224 G C 1.898 176.619 174.900 -0.298 0.000 1.146 224 G CA 0.935 45.941 45.100 -0.156 0.000 0.769 224 G HN 0.325 nan 8.290 nan 0.000 0.547 225 C N -0.800 118.227 119.300 -0.455 0.000 2.435 225 C HA 0.009 4.470 4.460 0.001 0.000 0.279 225 C C 2.357 177.010 174.990 -0.561 0.000 1.321 225 C CA 0.613 59.254 59.018 -0.627 0.000 1.752 225 C CB -1.083 25.984 27.740 -1.122 0.000 1.959 225 C HN 0.575 nan 8.230 nan 0.000 0.500 226 Y N 1.830 121.737 120.300 -0.656 0.000 2.163 226 Y HA -0.218 4.332 4.550 0.001 0.000 0.288 226 Y C 2.537 178.280 175.900 -0.261 0.000 1.136 226 Y CA 1.849 59.608 58.100 -0.567 0.000 1.147 226 Y CB -0.636 37.220 38.460 -1.006 0.000 0.987 226 Y HN 0.385 nan 8.280 nan 0.000 0.509 227 Q N -0.420 119.240 119.800 -0.233 0.000 2.050 227 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 227 Q C 2.228 178.109 176.000 -0.199 0.000 0.980 227 Q CA 1.812 57.486 55.803 -0.215 0.000 0.840 227 Q CB -0.409 28.293 28.738 -0.060 0.000 0.898 227 Q HN 0.499 nan 8.270 nan 0.000 0.424 228 L N 0.520 121.648 121.223 -0.159 0.000 2.131 228 L HA -0.047 4.294 4.340 0.001 0.000 0.210 228 L C 2.085 179.008 176.870 0.088 0.000 1.092 228 L CA 1.921 56.723 54.840 -0.064 0.000 0.759 228 L CB -0.817 41.140 42.059 -0.169 0.000 0.903 228 L HN 0.212 nan 8.230 nan 0.000 0.435 229 G N -1.418 107.401 108.800 0.032 0.000 2.442 229 G HA2 -0.296 3.665 3.960 0.001 0.000 0.219 229 G HA3 -0.296 3.665 3.960 0.001 0.000 0.219 229 G C 1.454 176.379 174.900 0.041 0.000 1.141 229 G CA 0.755 45.928 45.100 0.122 0.000 0.763 229 G HN 0.537 nan 8.290 nan 0.000 0.554 230 Q N -0.314 119.421 119.800 -0.110 0.000 2.226 230 Q HA -0.097 4.244 4.340 0.001 0.000 0.204 230 Q C 2.583 178.543 176.000 -0.066 0.000 0.975 230 Q CA 1.071 56.818 55.803 -0.094 0.000 0.866 230 Q CB -0.067 28.569 28.738 -0.171 0.000 0.915 230 Q HN 0.630 nan 8.270 nan 0.000 0.440 231 Q N -0.905 118.841 119.800 -0.090 0.000 2.389 231 Q HA -0.041 4.300 4.340 0.001 0.000 0.204 231 Q C -0.251 175.440 176.000 -0.516 0.000 0.944 231 Q CA 0.570 56.207 55.803 -0.275 0.000 0.908 231 Q CB 0.542 29.085 28.738 -0.324 0.000 1.002 231 Q HN 0.371 nan 8.270 nan 0.000 0.493 232 Y N -1.034 119.315 120.300 0.082 0.000 2.470 232 Y HA 0.264 4.814 4.550 0.001 0.000 0.352 232 Y C -1.977 173.947 175.900 0.039 0.000 0.967 232 Y CA -2.258 55.899 58.100 0.095 0.000 1.121 232 Y CB 1.022 39.618 38.460 0.227 0.000 1.149 232 Y HN 0.029 nan 8.280 nan 0.000 0.641 233 P HA -0.217 nan 4.420 nan 0.000 0.216 233 P C 1.317 178.659 177.300 0.069 0.000 1.150 233 P CA 1.768 64.915 63.100 0.079 0.000 0.843 233 P CB 0.434 32.164 31.700 0.049 0.000 0.787 234 D N -1.307 119.135 120.400 0.069 0.000 2.310 234 D HA -0.086 4.555 4.640 0.001 0.000 0.212 234 D C 1.301 177.604 176.300 0.005 0.000 0.965 234 D CA 0.775 54.803 54.000 0.046 0.000 0.879 234 D CB -0.397 40.435 40.800 0.054 0.000 0.921 234 D HN 0.122 nan 8.370 nan 0.000 0.510 235 L N -0.338 120.857 121.223 -0.046 0.000 2.728 235 L HA 0.265 4.606 4.340 0.001 0.000 0.238 235 L C 0.298 176.970 176.870 -0.329 0.000 1.143 235 L CA -0.441 54.256 54.840 -0.238 0.000 0.937 235 L CB 0.386 42.186 42.059 -0.432 0.000 1.225 235 L HN 0.067 nan 8.230 nan 0.000 0.507 236 C N -0.023 119.209 119.300 -0.114 0.000 2.500 236 C HA 0.404 4.865 4.460 0.001 0.000 0.367 236 C C 2.241 177.290 174.990 0.099 0.000 1.283 236 C CA 0.021 59.036 59.018 -0.005 0.000 2.456 236 C CB 1.481 29.278 27.740 0.094 0.000 2.457 236 C HN 0.582 nan 8.230 nan 0.000 0.632 237 A N 1.497 124.456 122.820 0.232 0.000 1.883 237 A HA -0.011 4.310 4.320 0.001 0.000 0.217 237 A C 1.058 178.782 177.584 0.235 0.000 1.186 237 A CA 1.735 53.944 52.037 0.286 0.000 0.624 237 A CB -0.321 18.924 19.000 0.408 0.000 0.822 237 A HN 0.778 nan 8.150 nan 0.000 0.444 238 S N -1.391 114.453 115.700 0.241 0.000 2.542 238 S HA 0.637 5.108 4.470 0.001 0.000 0.293 238 S C -0.433 174.297 174.600 0.216 0.000 1.089 238 S CA -0.497 57.847 58.200 0.240 0.000 0.961 238 S CB 1.602 65.010 63.200 0.348 0.000 1.062 238 S HN 0.489 nan 8.310 nan 0.000 0.483 239 I N -0.118 120.566 120.570 0.190 0.000 2.607 239 I HA 0.778 4.949 4.170 0.001 0.000 0.305 239 I C -1.217 175.072 176.117 0.287 0.000 0.995 239 I CA -0.842 60.574 61.300 0.193 0.000 1.148 239 I CB 1.293 39.361 38.000 0.113 0.000 1.323 239 I HN 0.511 nan 8.210 nan 0.000 0.461 240 F N 5.850 125.855 119.950 0.093 0.000 2.579 240 F HA 0.635 5.163 4.527 0.001 0.000 0.325 240 F C -1.859 173.959 175.800 0.029 0.000 1.162 240 F CA -1.529 56.540 58.000 0.114 0.000 0.946 240 F CB 1.349 40.484 39.000 0.225 0.000 1.211 240 F HN 0.350 nan 8.300 nan 0.000 0.447 241 L N 6.939 128.149 121.223 -0.023 0.000 2.313 241 L HA 0.470 4.811 4.340 0.001 0.000 0.283 241 L C -0.941 175.665 176.870 -0.440 0.000 1.013 241 L CA -1.208 53.444 54.840 -0.314 0.000 0.816 241 L CB 1.833 43.782 42.059 -0.182 0.000 1.236 241 L HN 0.553 nan 8.230 nan 0.000 0.419 242 L N 3.945 124.733 121.223 -0.724 0.000 2.257 242 L HA 0.450 4.790 4.340 0.001 0.000 0.290 242 L C -0.571 176.029 176.870 -0.449 0.000 1.044 242 L CA 0.271 54.690 54.840 -0.702 0.000 0.810 242 L CB 0.700 42.134 42.059 -1.042 0.000 1.193 242 L HN 0.646 nan 8.230 nan 0.000 0.425 243 C N 3.487 122.568 119.300 -0.366 0.000 2.529 243 C HA 0.710 5.170 4.460 0.001 0.000 0.329 243 C C 0.066 174.936 174.990 -0.201 0.000 1.194 243 C CA -0.820 58.054 59.018 -0.239 0.000 1.779 243 C CB 1.623 29.256 27.740 -0.177 0.000 2.322 243 C HN 0.818 nan 8.230 nan 0.000 0.500 244 E N 0.013 120.132 120.200 -0.135 0.000 2.393 244 E HA 0.357 4.707 4.350 0.001 0.000 0.265 244 E C -1.055 175.508 176.600 -0.060 0.000 0.941 244 E CA -0.892 55.456 56.400 -0.087 0.000 0.801 244 E CB 1.528 31.187 29.700 -0.068 0.000 1.313 244 E HN 0.510 nan 8.360 nan 0.000 0.435 245 K N 0.371 120.750 120.400 -0.034 0.000 2.368 245 K HA 0.290 4.610 4.320 0.001 0.000 0.282 245 K C -0.372 176.209 176.600 -0.031 0.000 1.035 245 K CA -0.051 56.221 56.287 -0.026 0.000 0.973 245 K CB 0.617 33.113 32.500 -0.007 0.000 0.957 245 K HN 0.593 nan 8.250 nan 0.000 0.474 246 G N 3.659 112.437 108.800 -0.036 0.000 2.417 246 G HA2 0.425 4.386 3.960 0.001 0.000 0.334 246 G HA3 0.425 4.386 3.960 0.001 0.000 0.334 246 G C -0.493 174.389 174.900 -0.030 0.000 1.150 246 G CA -0.926 44.153 45.100 -0.035 0.000 0.923 246 G HN 0.634 nan 8.290 nan 0.000 0.485 247 I N 1.471 122.026 120.570 -0.026 0.000 2.452 247 I HA 0.112 4.282 4.170 0.001 0.000 0.287 247 I C -0.040 176.062 176.117 -0.026 0.000 1.079 247 I CA -0.239 61.047 61.300 -0.023 0.000 1.387 247 I CB 1.019 39.008 38.000 -0.018 0.000 1.404 247 I HN 0.385 nan 8.210 nan 0.000 0.522 248 N N 6.416 125.099 118.700 -0.028 0.000 2.295 248 N HA 0.394 5.134 4.740 0.001 0.000 0.293 248 N C -1.282 174.212 175.510 -0.027 0.000 1.040 248 N CA -0.538 52.494 53.050 -0.030 0.000 0.840 248 N CB 1.694 40.158 38.487 -0.039 0.000 1.468 248 N HN 0.505 nan 8.380 nan 0.000 0.478 249 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 249 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 249 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 249 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 249 Q HN 0.000 nan 8.270 nan 0.000 0.481