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 1nt0_1_G DATA FIRST_RESID 5 DATA SEQUENCE EPVFGRLVSP GFPEKYGNHQ DRSWTLTAPP GFRLRLYFTH FNLELSYRcE DATA SEQUENCE YDFVKLTSGT KVLATLcGQE STDTERAPGN DTFYSLGPSL KVTFHSDYXX DATA SEQUENCE XXPFTGFEAF YAAEDVDEcR XXXXXXXPcD HYcHXYLGGY YcScRVGYIL DATA SEQUENCE HQNKHTcSAL cSGQVFTGRS GFLSSPEYPQ PYPKLSScAY NIRLEEGFSI DATA SEQUENCE TLDFVESFDV EMHXXXXcXX DSLKIQTDKR EYGPFcGKTL PPRIETDSNK DATA SEQUENCE VTITFTTDES GNHTGWKIHY TSTA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.573 176.600 -0.045 0.000 1.382 5 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 5 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 6 P HA 0.332 nan 4.420 nan 0.000 0.284 6 P C -0.597 176.667 177.300 -0.061 0.000 1.253 6 P CA -0.471 62.638 63.100 0.015 0.000 0.800 6 P CB 1.337 33.135 31.700 0.163 0.000 0.961 7 V N 4.905 124.813 119.914 -0.010 0.000 2.357 7 V HA 0.585 4.705 4.120 0.001 0.000 0.284 7 V C -0.333 175.826 176.094 0.108 0.000 1.018 7 V CA -0.172 62.114 62.300 -0.023 0.000 0.841 7 V CB 0.118 31.955 31.823 0.023 0.000 0.991 7 V HN 0.715 nan 8.190 nan 0.000 0.437 8 F N 2.566 122.469 119.950 -0.079 0.000 2.746 8 F HA 0.898 5.425 4.527 0.001 0.000 0.311 8 F C -0.302 175.058 175.800 -0.734 0.000 1.135 8 F CA -0.313 57.431 58.000 -0.427 0.000 0.954 8 F CB 0.963 39.826 39.000 -0.229 0.000 1.276 8 F HN 0.753 nan 8.300 nan 0.000 0.440 9 G N 1.121 109.150 108.800 -1.286 0.000 2.554 9 G HA2 0.647 4.607 3.960 0.001 0.000 0.306 9 G HA3 0.647 4.607 3.960 0.001 0.000 0.306 9 G C -2.425 172.126 174.900 -0.582 0.000 1.320 9 G CA -1.087 43.555 45.100 -0.764 0.000 0.800 9 G HN 0.986 nan 8.290 nan 0.000 0.481 10 R N -0.618 119.687 120.500 -0.326 0.000 2.686 10 R HA 0.756 5.096 4.340 0.001 0.000 0.283 10 R C -1.573 174.450 176.300 -0.461 0.000 0.978 10 R CA -0.721 55.036 56.100 -0.572 0.000 0.897 10 R CB 1.579 31.465 30.300 -0.689 0.000 1.192 10 R HN 0.467 nan 8.270 nan 0.000 0.457 11 L N 4.361 125.195 121.223 -0.648 0.000 2.381 11 L HA 0.726 5.067 4.340 0.001 0.000 0.268 11 L C -0.586 175.822 176.870 -0.770 0.000 0.997 11 L CA -1.209 53.180 54.840 -0.752 0.000 0.818 11 L CB 2.023 43.400 42.059 -1.137 0.000 1.310 11 L HN 0.561 nan 8.230 nan 0.000 0.416 12 V N -1.485 117.992 119.914 -0.729 0.000 3.159 12 V HA 0.697 4.817 4.120 0.001 0.000 0.308 12 V C 0.017 175.531 176.094 -0.967 0.000 1.190 12 V CA -0.820 60.805 62.300 -1.126 0.000 1.037 12 V CB 1.697 33.042 31.823 -0.797 0.000 1.060 12 V HN 0.831 nan 8.190 nan 0.000 0.437 13 S N 0.955 115.866 115.700 -1.315 0.000 2.593 13 S HA 0.522 4.992 4.470 0.001 0.000 0.269 13 S C -2.660 171.724 174.600 -0.360 0.000 1.334 13 S CA -0.949 56.715 58.200 -0.894 0.000 1.015 13 S CB 0.124 62.818 63.200 -0.845 0.000 0.912 13 S HN 0.803 nan 8.310 nan 0.000 0.541 14 P HA 0.202 nan 4.420 nan 0.000 0.261 14 P C 0.984 178.300 177.300 0.027 0.000 1.183 14 P CA 1.445 64.502 63.100 -0.071 0.000 0.761 14 P CB -0.056 31.624 31.700 -0.033 0.000 0.785 15 G N 2.702 111.527 108.800 0.041 0.000 2.153 15 G HA2 -0.311 3.649 3.960 0.001 0.000 0.252 15 G HA3 -0.311 3.649 3.960 0.001 0.000 0.252 15 G C 0.133 175.062 174.900 0.048 0.000 0.994 15 G CA -0.479 44.651 45.100 0.051 0.000 0.698 15 G HN 0.530 nan 8.290 nan 0.000 0.521 16 F N 2.186 122.087 119.950 -0.081 0.000 2.602 16 F HA 0.404 4.931 4.527 0.001 0.000 0.367 16 F C 0.057 175.816 175.800 -0.068 0.000 1.126 16 F CA -0.789 57.157 58.000 -0.090 0.000 1.321 16 F CB 0.833 39.727 39.000 -0.178 0.000 1.094 16 F HN 0.010 nan 8.300 nan 0.000 0.594 17 P HA 0.018 nan 4.420 nan 0.000 0.257 17 P C -0.307 176.707 177.300 -0.477 0.000 1.281 17 P CA 0.294 62.591 63.100 -1.338 0.000 0.826 17 P CB 0.142 31.082 31.700 -1.267 0.000 1.237 18 E N 1.795 121.846 120.200 -0.248 0.000 2.416 18 E HA 0.053 4.403 4.350 0.001 0.000 0.254 18 E C 0.594 177.175 176.600 -0.033 0.000 1.241 18 E CA -0.150 56.181 56.400 -0.115 0.000 0.969 18 E CB 0.715 30.376 29.700 -0.065 0.000 0.999 18 E HN 0.364 nan 8.360 nan 0.000 0.481 19 K N 0.530 120.912 120.400 -0.031 0.000 2.326 19 K HA 0.120 4.441 4.320 0.001 0.000 0.275 19 K C -0.231 176.381 176.600 0.020 0.000 1.018 19 K CA -0.296 55.964 56.287 -0.045 0.000 0.962 19 K CB 0.019 32.456 32.500 -0.106 0.000 0.953 19 K HN 0.378 nan 8.250 nan 0.000 0.475 20 Y N 0.089 120.454 120.300 0.109 0.000 2.316 20 Y HA 0.530 5.080 4.550 0.001 0.000 0.324 20 Y C 0.905 176.886 175.900 0.135 0.000 1.267 20 Y CA -0.679 57.488 58.100 0.112 0.000 1.311 20 Y CB 0.686 39.231 38.460 0.141 0.000 1.267 20 Y HN 0.710 nan 8.280 nan 0.000 0.516 21 G N 1.065 110.055 108.800 0.315 0.000 3.372 21 G HA2 0.279 4.239 3.960 0.001 0.000 0.178 21 G HA3 0.279 4.239 3.960 0.001 0.000 0.178 21 G C -0.635 174.444 174.900 0.298 0.000 1.817 21 G CA -0.237 45.025 45.100 0.270 0.000 0.996 21 G HN 0.961 nan 8.290 nan 0.000 0.559 22 N N -1.497 117.371 118.700 0.280 0.000 2.300 22 N HA 0.029 4.770 4.740 0.001 0.000 0.231 22 N C 0.221 175.894 175.510 0.272 0.000 1.406 22 N CA 0.183 53.366 53.050 0.222 0.000 1.064 22 N CB -0.564 38.087 38.487 0.273 0.000 1.280 22 N HN 0.644 nan 8.380 nan 0.000 0.547 23 H N -1.140 118.015 119.070 0.142 0.000 3.058 23 H HA 0.283 4.839 4.556 0.001 0.000 0.266 23 H C -0.543 174.840 175.328 0.091 0.000 1.135 23 H CA -0.184 55.943 56.048 0.132 0.000 1.174 23 H CB 0.607 30.427 29.762 0.097 0.000 1.581 23 H HN 0.425 nan 8.280 nan 0.000 0.553 24 Q N 1.476 121.078 119.800 -0.330 0.000 2.292 24 Q HA 0.355 4.696 4.340 0.001 0.000 0.270 24 Q C -1.800 174.164 176.000 -0.060 0.000 1.024 24 Q CA -0.679 55.004 55.803 -0.200 0.000 0.768 24 Q CB 2.304 30.864 28.738 -0.297 0.000 1.250 24 Q HN 0.049 nan 8.270 nan 0.000 0.447 25 D N 2.181 122.564 120.400 -0.028 0.000 2.272 25 D HA 0.568 5.208 4.640 0.001 0.000 0.247 25 D C -0.870 175.422 176.300 -0.014 0.000 0.990 25 D CA -0.269 53.732 54.000 0.001 0.000 0.931 25 D CB 1.288 42.105 40.800 0.028 0.000 1.195 25 D HN 0.435 nan 8.370 nan 0.000 0.477 26 R N 0.014 120.521 120.500 0.011 0.000 2.740 26 R HA 0.735 5.076 4.340 0.001 0.000 0.273 26 R C -1.180 174.965 176.300 -0.257 0.000 0.998 26 R CA -0.918 55.046 56.100 -0.227 0.000 0.900 26 R CB 2.097 32.138 30.300 -0.432 0.000 1.223 26 R HN 0.520 nan 8.270 nan 0.000 0.466 27 S N 0.375 115.771 115.700 -0.505 0.000 2.541 27 S HA 0.652 5.122 4.470 0.001 0.000 0.271 27 S C -1.464 172.926 174.600 -0.351 0.000 1.133 27 S CA -0.895 57.173 58.200 -0.220 0.000 0.876 27 S CB 1.780 64.944 63.200 -0.059 0.000 1.105 27 S HN 0.560 nan 8.310 nan 0.000 0.470 28 W N 0.905 122.214 121.300 0.015 0.000 2.998 28 W HA 0.458 5.118 4.660 0.001 0.000 0.335 28 W C -1.118 175.364 176.519 -0.061 0.000 1.110 28 W CA -0.777 56.551 57.345 -0.029 0.000 1.230 28 W CB 2.566 31.997 29.460 -0.049 0.000 1.405 28 W HN 0.659 nan 8.180 nan 0.000 0.493 29 T N 4.315 118.952 114.554 0.138 0.000 2.842 29 T HA 0.475 4.825 4.350 0.001 0.000 0.308 29 T C -0.160 174.529 174.700 -0.019 0.000 1.041 29 T CA -0.463 61.664 62.100 0.045 0.000 0.964 29 T CB 0.597 69.482 68.868 0.028 0.000 0.972 29 T HN 0.064 nan 8.240 nan 0.000 0.460 30 L N 3.099 124.263 121.223 -0.099 0.000 2.307 30 L HA 0.634 4.974 4.340 0.001 0.000 0.282 30 L C 0.296 177.111 176.870 -0.091 0.000 1.051 30 L CA -0.676 54.043 54.840 -0.203 0.000 0.804 30 L CB 1.232 43.001 42.059 -0.483 0.000 1.197 30 L HN 0.501 nan 8.230 nan 0.000 0.431 31 T N 1.973 116.498 114.554 -0.049 0.000 2.881 31 T HA 0.632 4.982 4.350 0.001 0.000 0.291 31 T C -0.242 174.478 174.700 0.034 0.000 0.990 31 T CA -0.484 61.619 62.100 0.006 0.000 0.976 31 T CB 1.806 70.683 68.868 0.014 0.000 0.970 31 T HN 0.690 nan 8.240 nan 0.000 0.438 32 A N 4.673 127.534 122.820 0.068 0.000 2.281 32 A HA 0.931 5.251 4.320 0.001 0.000 0.329 32 A C -2.661 174.994 177.584 0.117 0.000 1.122 32 A CA -1.975 50.115 52.037 0.088 0.000 0.850 32 A CB 0.287 19.383 19.000 0.160 0.000 1.207 32 A HN 0.509 nan 8.150 nan 0.000 0.495 33 P HA 0.334 nan 4.420 nan 0.000 0.274 33 P C -2.585 174.925 177.300 0.350 0.000 1.246 33 P CA -1.195 62.022 63.100 0.195 0.000 0.795 33 P CB -0.220 31.567 31.700 0.144 0.000 1.006 34 P HA 0.040 nan 4.420 nan 0.000 0.262 34 P C 0.888 178.283 177.300 0.158 0.000 1.182 34 P CA 1.507 64.709 63.100 0.169 0.000 0.761 34 P CB -0.076 31.693 31.700 0.114 0.000 0.795 35 G N 1.003 109.817 108.800 0.022 0.000 2.195 35 G HA2 -0.205 3.756 3.960 0.001 0.000 0.224 35 G HA3 -0.205 3.756 3.960 0.001 0.000 0.224 35 G C -0.186 174.428 174.900 -0.476 0.000 0.990 35 G CA -0.552 44.398 45.100 -0.250 0.000 0.639 35 G HN 0.409 nan 8.290 nan 0.000 0.514 36 F N 0.657 120.639 119.950 0.054 0.000 2.598 36 F HA 0.848 5.375 4.527 0.001 0.000 0.327 36 F C 0.654 176.499 175.800 0.076 0.000 1.057 36 F CA -0.815 57.227 58.000 0.069 0.000 0.957 36 F CB 1.533 40.584 39.000 0.085 0.000 1.278 36 F HN 0.331 nan 8.300 nan 0.000 0.484 37 R N 0.643 121.324 120.500 0.302 0.000 2.912 37 R HA 0.901 5.242 4.340 0.001 0.000 0.262 37 R C -2.090 174.364 176.300 0.257 0.000 1.057 37 R CA -0.991 55.245 56.100 0.227 0.000 0.981 37 R CB 1.556 31.967 30.300 0.185 0.000 1.201 37 R HN 0.647 nan 8.270 nan 0.000 0.484 38 L N 1.359 122.713 121.223 0.219 0.000 2.334 38 L HA 0.614 4.954 4.340 0.001 0.000 0.276 38 L C -0.109 176.891 176.870 0.215 0.000 1.014 38 L CA -1.065 53.903 54.840 0.212 0.000 0.815 38 L CB 1.818 43.956 42.059 0.132 0.000 1.268 38 L HN 0.716 nan 8.230 nan 0.000 0.428 39 R N 3.285 123.906 120.500 0.202 0.000 2.637 39 R HA 0.869 5.209 4.340 0.001 0.000 0.291 39 R C -1.544 174.812 176.300 0.092 0.000 0.963 39 R CA -0.799 55.336 56.100 0.058 0.000 0.901 39 R CB 2.262 32.584 30.300 0.036 0.000 1.160 39 R HN 0.626 nan 8.270 nan 0.000 0.457 40 L N 3.050 124.290 121.223 0.029 0.000 2.409 40 L HA 0.673 5.013 4.340 0.001 0.000 0.262 40 L C -1.812 175.100 176.870 0.070 0.000 0.992 40 L CA -0.971 53.840 54.840 -0.050 0.000 0.817 40 L CB 2.239 44.208 42.059 -0.150 0.000 1.350 40 L HN 0.904 nan 8.230 nan 0.000 0.411 41 Y N 0.717 120.981 120.300 -0.060 0.000 2.581 41 Y HA 0.667 5.218 4.550 0.001 0.000 0.337 41 Y C -1.836 174.039 175.900 -0.042 0.000 1.108 41 Y CA -1.468 56.667 58.100 0.059 0.000 1.033 41 Y CB 0.885 39.395 38.460 0.084 0.000 1.318 41 Y HN 0.333 nan 8.280 nan 0.000 0.459 42 F N 0.942 121.081 119.950 0.315 0.000 2.420 42 F HA 0.473 5.000 4.527 0.001 0.000 0.342 42 F C 1.260 177.279 175.800 0.365 0.000 1.113 42 F CA -0.281 57.891 58.000 0.285 0.000 1.059 42 F CB 2.327 41.473 39.000 0.244 0.000 1.128 42 F HN 0.777 nan 8.300 nan 0.000 0.475 43 T N -2.096 112.785 114.554 0.544 0.000 3.031 43 T HA 0.066 4.416 4.350 0.001 0.000 0.254 43 T C 0.061 175.057 174.700 0.494 0.000 1.060 43 T CA 0.700 63.081 62.100 0.468 0.000 1.135 43 T CB -0.297 68.846 68.868 0.458 0.000 0.896 43 T HN 0.553 nan 8.240 nan 0.000 0.472 44 H N -0.433 118.889 119.070 0.421 0.000 2.759 44 H HA 0.588 5.145 4.556 0.001 0.000 0.354 44 H C -2.230 173.402 175.328 0.505 0.000 1.074 44 H CA -1.700 54.594 56.048 0.411 0.000 1.226 44 H CB 1.478 31.496 29.762 0.427 0.000 1.648 44 H HN 0.215 nan 8.280 nan 0.000 0.529 45 F N 5.484 125.342 119.950 -0.153 0.000 2.787 45 F HA 0.333 4.861 4.527 0.001 0.000 0.340 45 F C -1.698 174.020 175.800 -0.137 0.000 1.232 45 F CA -0.452 57.496 58.000 -0.088 0.000 1.051 45 F CB 1.080 39.982 39.000 -0.162 0.000 1.330 45 F HN 0.650 nan 8.300 nan 0.000 0.522 46 N N 8.479 126.914 118.700 -0.442 0.000 2.653 46 N HA 0.369 5.110 4.740 0.001 0.000 0.261 46 N C -2.144 173.333 175.510 -0.055 0.000 1.216 46 N CA -0.141 52.840 53.050 -0.116 0.000 0.784 46 N CB 1.030 39.540 38.487 0.039 0.000 1.327 46 N HN 0.607 nan 8.380 nan 0.000 0.539 47 L N 1.063 122.144 121.223 -0.236 0.000 2.341 47 L HA 0.469 4.809 4.340 0.001 0.000 0.267 47 L C 0.508 177.017 176.870 -0.603 0.000 1.009 47 L CA -0.917 53.795 54.840 -0.213 0.000 0.819 47 L CB 2.290 44.240 42.059 -0.182 0.000 1.323 47 L HN 0.467 nan 8.230 nan 0.000 0.425 48 E N 1.275 120.910 120.200 -0.942 0.000 2.413 48 E HA 0.132 4.482 4.350 0.001 0.000 0.263 48 E C -1.061 175.347 176.600 -0.319 0.000 1.015 48 E CA -0.532 55.227 56.400 -1.069 0.000 0.916 48 E CB 1.120 30.459 29.700 -0.603 0.000 0.947 48 E HN 0.310 nan 8.360 nan 0.000 0.440 49 L N 3.866 124.987 121.223 -0.169 0.000 2.334 49 L HA 0.399 4.740 4.340 0.001 0.000 0.277 49 L C -0.967 175.936 176.870 0.056 0.000 1.075 49 L CA 0.264 55.095 54.840 -0.015 0.000 0.804 49 L CB 1.293 43.367 42.059 0.026 0.000 1.174 49 L HN 0.616 nan 8.230 nan 0.000 0.438 50 S N 2.947 118.680 115.700 0.054 0.000 2.535 50 S HA 0.345 4.815 4.470 0.001 0.000 0.272 50 S C -0.862 173.749 174.600 0.019 0.000 1.149 50 S CA -0.803 57.427 58.200 0.051 0.000 0.888 50 S CB 0.270 63.475 63.200 0.009 0.000 1.110 50 S HN 0.500 nan 8.310 nan 0.000 0.463 51 Y N 2.695 122.934 120.300 -0.102 0.000 2.865 51 Y HA 0.253 4.804 4.550 0.001 0.000 0.338 51 Y C 1.845 177.677 175.900 -0.112 0.000 1.269 51 Y CA 2.631 60.677 58.100 -0.091 0.000 1.585 51 Y CB -0.078 38.330 38.460 -0.088 0.000 1.224 51 Y HN 1.600 nan 8.280 nan 0.000 0.554 52 R N 1.668 121.963 120.500 -0.341 0.000 3.863 52 R HA -0.232 4.108 4.340 0.001 0.000 0.313 52 R C 0.733 176.951 176.300 -0.135 0.000 1.202 52 R CA 0.754 56.708 56.100 -0.244 0.000 0.852 52 R CB -3.289 26.910 30.300 -0.169 0.000 1.292 52 R HN 1.271 nan 8.270 nan 0.000 0.519 53 c N -0.983 117.566 118.600 -0.085 0.000 4.028 53 c HA -0.173 4.397 4.570 0.001 0.000 0.300 53 c C 1.753 175.893 174.090 0.084 0.000 1.399 53 c CA 0.883 57.221 56.329 0.015 0.000 2.051 53 c CB -2.014 40.516 42.510 0.034 0.000 1.318 53 c HN 0.904 nan 8.230 nan 0.000 0.696 54 E N -1.189 118.994 120.200 -0.029 0.000 2.299 54 E HA -0.068 4.283 4.350 0.001 0.000 0.193 54 E C 1.487 178.208 176.600 0.202 0.000 0.998 54 E CA 0.961 57.366 56.400 0.008 0.000 0.851 54 E CB 0.042 29.638 29.700 -0.174 0.000 0.795 54 E HN 0.891 nan 8.360 nan 0.000 0.492 55 Y N 0.128 120.544 120.300 0.194 0.000 2.230 55 Y HA 0.026 4.576 4.550 0.001 0.000 0.294 55 Y C 0.477 176.416 175.900 0.065 0.000 1.120 55 Y CA -0.162 58.024 58.100 0.144 0.000 1.129 55 Y CB 0.546 39.062 38.460 0.093 0.000 1.040 55 Y HN -0.088 nan 8.280 nan 0.000 0.519 56 D N -0.500 120.014 120.400 0.190 0.000 2.646 56 D HA 0.385 5.025 4.640 0.001 0.000 0.245 56 D C -1.119 175.179 176.300 -0.003 0.000 1.099 56 D CA -0.213 53.736 54.000 -0.085 0.000 0.849 56 D CB 1.975 42.771 40.800 -0.008 0.000 1.448 56 D HN 0.026 nan 8.370 nan 0.000 0.489 57 F N -0.705 119.150 119.950 -0.157 0.000 2.773 57 F HA 0.702 5.229 4.527 0.001 0.000 0.314 57 F C -2.083 173.673 175.800 -0.073 0.000 1.160 57 F CA -1.130 56.826 58.000 -0.073 0.000 0.920 57 F CB 0.709 39.684 39.000 -0.043 0.000 1.323 57 F HN 0.072 nan 8.300 nan 0.000 0.457 58 V N 2.075 122.223 119.914 0.389 0.000 2.483 58 V HA 0.485 4.606 4.120 0.001 0.000 0.297 58 V C -0.738 175.490 176.094 0.223 0.000 1.027 58 V CA -0.780 61.679 62.300 0.264 0.000 0.855 58 V CB 1.609 33.451 31.823 0.032 0.000 0.995 58 V HN 0.817 nan 8.190 nan 0.000 0.424 59 K N 5.081 125.636 120.400 0.258 0.000 2.244 59 K HA 0.707 5.028 4.320 0.001 0.000 0.260 59 K C -1.453 175.166 176.600 0.031 0.000 0.951 59 K CA -0.682 55.637 56.287 0.054 0.000 0.826 59 K CB 1.570 34.049 32.500 -0.035 0.000 1.108 59 K HN 0.577 nan 8.250 nan 0.000 0.433 60 L N 3.766 124.966 121.223 -0.038 0.000 2.296 60 L HA 0.445 4.785 4.340 0.001 0.000 0.286 60 L C -0.060 176.807 176.870 -0.005 0.000 1.023 60 L CA -0.637 54.185 54.840 -0.029 0.000 0.812 60 L CB 1.783 43.791 42.059 -0.084 0.000 1.223 60 L HN 0.797 nan 8.230 nan 0.000 0.421 61 T N -1.237 113.324 114.554 0.012 0.000 2.896 61 T HA 0.617 4.967 4.350 0.001 0.000 0.297 61 T C -0.468 174.246 174.700 0.023 0.000 1.108 61 T CA -0.781 61.327 62.100 0.014 0.000 1.004 61 T CB 2.031 70.903 68.868 0.007 0.000 1.159 61 T HN 0.314 nan 8.240 nan 0.000 0.499 62 S N 1.044 116.759 115.700 0.024 0.000 2.774 62 S HA 0.704 5.174 4.470 0.001 0.000 0.297 62 S C 0.858 175.470 174.600 0.021 0.000 1.143 62 S CA 0.093 58.310 58.200 0.029 0.000 1.090 62 S CB 0.628 63.852 63.200 0.042 0.000 1.019 62 S HN 1.633 nan 8.310 nan 0.000 0.482 63 G N 3.383 112.194 108.800 0.019 0.000 2.591 63 G HA2 -0.372 3.588 3.960 0.001 0.000 0.298 63 G HA3 -0.372 3.588 3.960 0.001 0.000 0.298 63 G C 0.985 175.890 174.900 0.008 0.000 1.195 63 G CA 0.906 46.014 45.100 0.014 0.000 0.989 63 G HN 1.156 nan 8.290 nan 0.000 0.551 64 T N -0.767 113.789 114.554 0.004 0.000 3.081 64 T HA 0.348 4.698 4.350 0.001 0.000 0.250 64 T C 0.959 175.655 174.700 -0.006 0.000 1.100 64 T CA 1.175 63.273 62.100 -0.003 0.000 1.038 64 T CB 0.103 68.968 68.868 -0.005 0.000 0.962 64 T HN 0.628 nan 8.240 nan 0.000 0.516 65 K N 1.699 122.099 120.400 0.001 0.000 2.350 65 K HA 0.384 4.704 4.320 0.001 0.000 0.279 65 K C -0.865 175.734 176.600 -0.002 0.000 1.027 65 K CA -0.329 55.958 56.287 0.001 0.000 0.969 65 K CB 1.405 33.912 32.500 0.011 0.000 0.954 65 K HN 0.015 nan 8.250 nan 0.000 0.474 66 V N 6.150 126.057 119.914 -0.012 0.000 2.304 66 V HA 0.055 4.175 4.120 0.001 0.000 0.269 66 V C 1.301 177.392 176.094 -0.004 0.000 1.036 66 V CA -0.221 62.065 62.300 -0.023 0.000 0.840 66 V CB 0.496 32.286 31.823 -0.054 0.000 1.036 66 V HN 0.721 nan 8.190 nan 0.000 0.466 67 L N 3.563 124.797 121.223 0.019 0.000 2.072 67 L HA 0.299 4.639 4.340 0.001 0.000 0.205 67 L C 1.026 177.938 176.870 0.070 0.000 1.079 67 L CA 1.375 56.253 54.840 0.064 0.000 0.752 67 L CB -0.186 41.937 42.059 0.106 0.000 0.906 67 L HN 0.734 nan 8.230 nan 0.000 0.436 68 A N -1.358 121.470 122.820 0.014 0.000 2.599 68 A HA 0.616 4.936 4.320 0.001 0.000 0.294 68 A C -0.885 176.640 177.584 -0.099 0.000 1.055 68 A CA -0.442 51.585 52.037 -0.016 0.000 0.683 68 A CB 1.147 20.180 19.000 0.054 0.000 1.278 68 A HN -0.104 nan 8.150 nan 0.000 0.412 69 T N 2.136 116.619 114.554 -0.117 0.000 2.847 69 T HA 0.599 4.949 4.350 0.001 0.000 0.291 69 T C -0.573 174.056 174.700 -0.119 0.000 0.998 69 T CA -0.121 61.884 62.100 -0.157 0.000 0.967 69 T CB 0.236 68.969 68.868 -0.224 0.000 0.954 69 T HN 0.494 nan 8.240 nan 0.000 0.441 70 L N 3.178 124.349 121.223 -0.087 0.000 2.330 70 L HA 0.948 5.288 4.340 0.001 0.000 0.271 70 L C 0.167 177.121 176.870 0.140 0.000 1.013 70 L CA -0.905 53.869 54.840 -0.110 0.000 0.816 70 L CB 1.749 43.526 42.059 -0.470 0.000 1.287 70 L HN 0.929 nan 8.230 nan 0.000 0.435 71 c N -0.148 118.553 118.600 0.168 0.000 3.176 71 c HA 0.844 5.414 4.570 0.001 0.000 0.343 71 c C 0.146 174.374 174.090 0.231 0.000 1.332 71 c CA -0.079 56.414 56.329 0.274 0.000 1.200 71 c CB 0.718 43.312 42.510 0.139 0.000 1.440 71 c HN 1.488 nan 8.230 nan 0.000 0.458 72 G N 1.182 110.061 108.800 0.132 0.000 2.568 72 G HA2 0.245 4.205 3.960 0.001 0.000 0.222 72 G HA3 0.245 4.205 3.960 0.001 0.000 0.222 72 G C -0.137 174.857 174.900 0.157 0.000 1.321 72 G CA 1.521 46.669 45.100 0.080 0.000 0.893 72 G HN 2.117 nan 8.290 nan 0.000 0.569 73 Q N -0.652 119.234 119.800 0.143 0.000 2.360 73 Q HA 0.349 4.689 4.340 0.001 0.000 0.261 73 Q C 0.317 176.395 176.000 0.131 0.000 0.802 73 Q CA 1.636 57.540 55.803 0.168 0.000 0.983 73 Q CB 0.680 29.515 28.738 0.163 0.000 1.211 73 Q HN 0.758 nan 8.270 nan 0.000 0.523 74 E N 0.074 120.329 120.200 0.093 0.000 2.278 74 E HA 0.479 4.829 4.350 0.001 0.000 0.272 74 E C -1.228 175.395 176.600 0.037 0.000 0.890 74 E CA -0.542 55.895 56.400 0.062 0.000 0.770 74 E CB 2.054 31.792 29.700 0.063 0.000 1.212 74 E HN -0.008 nan 8.360 nan 0.000 0.415 75 S N 1.547 117.256 115.700 0.015 0.000 2.550 75 S HA 0.092 4.562 4.470 0.001 0.000 0.285 75 S C 0.405 175.006 174.600 0.002 0.000 1.326 75 S CA 0.606 58.804 58.200 -0.004 0.000 1.037 75 S CB 0.326 63.519 63.200 -0.013 0.000 0.838 75 S HN 0.671 nan 8.310 nan 0.000 0.519 76 T N -0.759 113.789 114.554 -0.011 0.000 2.551 76 T HA 0.387 4.737 4.350 0.001 0.000 0.249 76 T C 0.269 174.956 174.700 -0.023 0.000 0.851 76 T CA -0.650 61.445 62.100 -0.008 0.000 1.149 76 T CB 0.208 69.074 68.868 -0.004 0.000 1.456 76 T HN 0.370 nan 8.240 nan 0.000 0.514 77 D N 0.337 120.723 120.400 -0.024 0.000 2.194 77 D HA 0.047 4.688 4.640 0.001 0.000 0.204 77 D C 1.567 177.823 176.300 -0.073 0.000 0.964 77 D CA 1.506 55.487 54.000 -0.032 0.000 0.846 77 D CB 0.095 40.890 40.800 -0.008 0.000 0.962 77 D HN 0.649 nan 8.370 nan 0.000 0.490 78 T N -0.787 113.691 114.554 -0.127 0.000 3.058 78 T HA 0.093 4.444 4.350 0.001 0.000 0.278 78 T C -0.263 174.299 174.700 -0.229 0.000 0.974 78 T CA -0.193 61.771 62.100 -0.226 0.000 0.893 78 T CB 0.446 69.050 68.868 -0.440 0.000 1.138 78 T HN -0.207 nan 8.240 nan 0.000 0.529 79 E N 1.461 121.569 120.200 -0.153 0.000 2.238 79 E HA 0.587 4.938 4.350 0.001 0.000 0.267 79 E C -0.717 175.839 176.600 -0.072 0.000 0.887 79 E CA -0.623 55.708 56.400 -0.115 0.000 0.769 79 E CB 1.841 31.491 29.700 -0.084 0.000 1.187 79 E HN 0.175 nan 8.360 nan 0.000 0.416 80 R N 1.241 121.699 120.500 -0.071 0.000 2.589 80 R HA 0.849 5.189 4.340 0.001 0.000 0.293 80 R C -1.319 174.919 176.300 -0.103 0.000 0.963 80 R CA -0.731 55.329 56.100 -0.066 0.000 0.905 80 R CB 1.281 31.549 30.300 -0.053 0.000 1.144 80 R HN 0.576 nan 8.270 nan 0.000 0.459 81 A N 4.903 127.656 122.820 -0.112 0.000 2.355 81 A HA 0.484 4.805 4.320 0.001 0.000 0.317 81 A C -2.189 175.241 177.584 -0.256 0.000 1.094 81 A CA -1.835 50.070 52.037 -0.220 0.000 0.764 81 A CB 1.624 20.585 19.000 -0.065 0.000 1.230 81 A HN 0.662 nan 8.150 nan 0.000 0.448 82 P HA -0.094 nan 4.420 nan 0.000 0.216 82 P C 1.298 178.608 177.300 0.016 0.000 1.154 82 P CA 2.364 65.332 63.100 -0.219 0.000 0.865 82 P CB 0.113 31.385 31.700 -0.712 0.000 0.789 83 G N -0.541 108.242 108.800 -0.029 0.000 2.583 83 G HA2 -0.305 3.656 3.960 0.001 0.000 0.292 83 G HA3 -0.305 3.656 3.960 0.001 0.000 0.292 83 G C 0.491 175.462 174.900 0.118 0.000 1.203 83 G CA 0.495 45.625 45.100 0.051 0.000 0.987 83 G HN 0.305 nan 8.290 nan 0.000 0.554 84 N N 2.035 120.793 118.700 0.096 0.000 2.234 84 N HA 0.186 4.927 4.740 0.001 0.000 0.227 84 N C -0.361 175.194 175.510 0.075 0.000 1.151 84 N CA 0.097 53.215 53.050 0.112 0.000 0.865 84 N CB 0.310 38.834 38.487 0.062 0.000 1.066 84 N HN 0.470 nan 8.380 nan 0.000 0.515 85 D N 1.084 121.515 120.400 0.052 0.000 2.378 85 D HA 0.085 4.725 4.640 0.001 0.000 0.238 85 D C 0.345 176.567 176.300 -0.129 0.000 1.180 85 D CA 0.909 54.833 54.000 -0.127 0.000 0.895 85 D CB 0.828 41.425 40.800 -0.338 0.000 1.192 85 D HN -0.113 nan 8.370 nan 0.000 0.438 86 T N 1.245 115.596 114.554 -0.338 0.000 2.807 86 T HA 0.486 4.836 4.350 0.001 0.000 0.279 86 T C -0.546 173.775 174.700 -0.633 0.000 0.993 86 T CA -0.493 61.434 62.100 -0.290 0.000 0.970 86 T CB 0.358 69.053 68.868 -0.289 0.000 0.950 86 T HN 0.052 nan 8.240 nan 0.000 0.441 87 F N 2.317 122.108 119.950 -0.265 0.000 2.458 87 F HA 0.586 5.114 4.527 0.001 0.000 0.336 87 F C -0.438 175.169 175.800 -0.323 0.000 1.114 87 F CA -1.163 56.725 58.000 -0.188 0.000 0.987 87 F CB 1.055 40.031 39.000 -0.039 0.000 1.130 87 F HN 0.482 nan 8.300 nan 0.000 0.458 88 Y N 0.320 120.726 120.300 0.177 0.000 2.409 88 Y HA 0.481 5.032 4.550 0.001 0.000 0.339 88 Y C 0.420 176.389 175.900 0.115 0.000 1.033 88 Y CA -1.224 56.953 58.100 0.129 0.000 1.094 88 Y CB 1.770 40.278 38.460 0.079 0.000 1.210 88 Y HN 0.616 nan 8.280 nan 0.000 0.456 89 S N 2.684 118.533 115.700 0.248 0.000 2.614 89 S HA 0.563 5.033 4.470 0.001 0.000 0.265 89 S C -0.697 173.988 174.600 0.141 0.000 1.303 89 S CA -0.806 57.489 58.200 0.158 0.000 1.000 89 S CB 0.493 63.762 63.200 0.115 0.000 0.935 89 S HN 0.610 nan 8.310 nan 0.000 0.551 90 L N 2.414 123.694 121.223 0.095 0.000 2.277 90 L HA 0.659 5.000 4.340 0.001 0.000 0.284 90 L C 0.847 177.752 176.870 0.058 0.000 1.028 90 L CA -0.053 54.828 54.840 0.067 0.000 0.835 90 L CB 0.135 42.225 42.059 0.050 0.000 1.215 90 L HN 1.254 nan 8.230 nan 0.000 0.425 91 G N 4.376 113.212 108.800 0.059 0.000 2.655 91 G HA2 -0.131 3.829 3.960 0.001 0.000 0.680 91 G HA3 -0.131 3.829 3.960 0.001 0.000 0.680 91 G C -2.660 172.288 174.900 0.081 0.000 1.302 91 G CA -0.695 44.439 45.100 0.058 0.000 0.872 91 G HN 0.465 nan 8.290 nan 0.000 0.540 92 P HA 0.276 nan 4.420 nan 0.000 0.255 92 P C 0.165 177.513 177.300 0.079 0.000 1.427 92 P CA 0.924 64.089 63.100 0.109 0.000 0.863 92 P CB 0.329 32.102 31.700 0.121 0.000 1.444 93 S N 0.294 116.030 115.700 0.060 0.000 2.547 93 S HA 0.665 5.135 4.470 0.001 0.000 0.281 93 S C -1.557 173.058 174.600 0.026 0.000 1.118 93 S CA -0.630 57.591 58.200 0.035 0.000 0.947 93 S CB 1.168 64.386 63.200 0.030 0.000 1.053 93 S HN 0.017 nan 8.310 nan 0.000 0.482 94 L N 3.628 124.849 121.223 -0.004 0.000 2.431 94 L HA 0.724 5.064 4.340 0.001 0.000 0.266 94 L C -1.129 175.729 176.870 -0.020 0.000 0.978 94 L CA -0.273 54.560 54.840 -0.012 0.000 0.822 94 L CB 2.020 44.056 42.059 -0.038 0.000 1.310 94 L HN 0.794 nan 8.230 nan 0.000 0.409 95 K N 3.637 124.043 120.400 0.010 0.000 2.426 95 K HA 0.780 5.101 4.320 0.001 0.000 0.254 95 K C -1.904 174.743 176.600 0.078 0.000 0.936 95 K CA -0.620 55.696 56.287 0.047 0.000 0.801 95 K CB 1.811 34.342 32.500 0.051 0.000 1.139 95 K HN 0.471 nan 8.250 nan 0.000 0.424 96 V N 3.151 123.164 119.914 0.165 0.000 2.459 96 V HA 0.438 4.558 4.120 0.001 0.000 0.295 96 V C -0.497 175.855 176.094 0.430 0.000 1.029 96 V CA -0.628 61.813 62.300 0.234 0.000 0.874 96 V CB 1.798 33.709 31.823 0.147 0.000 0.985 96 V HN 0.857 nan 8.190 nan 0.000 0.438 97 T N 5.263 120.031 114.554 0.357 0.000 2.848 97 T HA 0.572 4.922 4.350 0.001 0.000 0.285 97 T C -1.125 173.832 174.700 0.427 0.000 0.995 97 T CA -0.225 62.094 62.100 0.365 0.000 0.970 97 T CB 1.210 70.248 68.868 0.283 0.000 0.976 97 T HN 0.463 nan 8.240 nan 0.000 0.441 98 F N 3.853 123.937 119.950 0.223 0.000 2.467 98 F HA 0.652 5.180 4.527 0.001 0.000 0.336 98 F C -0.490 175.228 175.800 -0.137 0.000 1.123 98 F CA -0.692 57.361 58.000 0.088 0.000 0.964 98 F CB 1.028 40.207 39.000 0.299 0.000 1.136 98 F HN 0.680 nan 8.300 nan 0.000 0.447 99 H N 2.927 121.085 119.070 -1.520 0.000 2.747 99 H HA 0.722 5.279 4.556 0.001 0.000 0.371 99 H C -1.588 172.950 175.328 -1.317 0.000 1.161 99 H CA -0.535 54.729 56.048 -1.308 0.000 1.167 99 H CB 2.075 31.011 29.762 -1.376 0.000 1.732 99 H HN 0.585 nan 8.280 nan 0.000 0.544 100 S N 2.883 117.579 115.700 -1.673 0.000 2.566 100 S HA 0.339 4.809 4.470 0.001 0.000 0.273 100 S C -1.907 172.265 174.600 -0.714 0.000 1.157 100 S CA -0.876 56.784 58.200 -0.899 0.000 0.938 100 S CB 0.978 63.986 63.200 -0.320 0.000 1.087 100 S HN 0.695 nan 8.310 nan 0.000 0.474 101 D N 2.131 122.359 120.400 -0.287 0.000 2.340 101 D HA 0.368 5.008 4.640 0.001 0.000 0.240 101 D C 0.044 176.395 176.300 0.085 0.000 1.001 101 D CA -0.324 53.633 54.000 -0.072 0.000 0.888 101 D CB 0.865 41.675 40.800 0.017 0.000 1.310 101 D HN 0.602 nan 8.370 nan 0.000 0.474 108 F N 1.089 120.923 119.950 -0.192 0.000 2.421 108 F HA 0.352 4.879 4.527 0.001 0.000 0.337 108 F C 1.946 177.678 175.800 -0.114 0.000 1.105 108 F CA -0.154 57.765 58.000 -0.135 0.000 1.049 108 F CB 1.649 40.584 39.000 -0.107 0.000 1.139 108 F HN -0.214 nan 8.300 nan 0.000 0.479 109 T N -0.723 113.982 114.554 0.251 0.000 3.055 109 T HA 0.397 4.748 4.350 0.001 0.000 0.265 109 T C 1.186 176.178 174.700 0.486 0.000 1.111 109 T CA 0.405 62.684 62.100 0.298 0.000 1.118 109 T CB -0.429 68.665 68.868 0.378 0.000 0.909 109 T HN 1.098 nan 8.240 nan 0.000 0.501 110 G N 2.029 111.175 108.800 0.577 0.000 2.503 110 G HA2 0.101 4.062 3.960 0.001 0.000 0.235 110 G HA3 0.101 4.062 3.960 0.001 0.000 0.235 110 G C -0.518 174.558 174.900 0.292 0.000 1.179 110 G CA -0.201 45.190 45.100 0.485 0.000 0.944 110 G HN 1.260 nan 8.290 nan 0.000 0.580 111 F N -0.677 119.319 119.950 0.076 0.000 2.713 111 F HA 0.875 5.402 4.527 0.001 0.000 0.311 111 F C -1.103 174.484 175.800 -0.356 0.000 1.141 111 F CA -0.521 57.480 58.000 0.001 0.000 0.939 111 F CB 1.928 40.938 39.000 0.017 0.000 1.325 111 F HN 0.773 nan 8.300 nan 0.000 0.453 112 E N 1.750 121.867 120.200 -0.139 0.000 2.263 112 E HA 0.745 5.095 4.350 0.001 0.000 0.268 112 E C -1.753 174.846 176.600 -0.002 0.000 0.884 112 E CA -1.000 55.094 56.400 -0.509 0.000 0.766 112 E CB 2.033 31.370 29.700 -0.605 0.000 1.196 112 E HN 1.103 nan 8.360 nan 0.000 0.416 113 A N 3.575 126.205 122.820 -0.317 0.000 2.469 113 A HA 0.824 5.145 4.320 0.001 0.000 0.299 113 A C -1.672 175.469 177.584 -0.738 0.000 1.098 113 A CA -0.572 51.185 52.037 -0.466 0.000 0.737 113 A CB 0.864 19.380 19.000 -0.806 0.000 1.312 113 A HN 0.493 nan 8.150 nan 0.000 0.414 114 F N 0.121 119.674 119.950 -0.660 0.000 2.576 114 F HA 0.659 5.186 4.527 0.001 0.000 0.313 114 F C -0.384 175.073 175.800 -0.572 0.000 1.078 114 F CA -0.340 57.293 58.000 -0.613 0.000 0.921 114 F CB 2.114 40.710 39.000 -0.674 0.000 1.232 114 F HN 0.668 nan 8.300 nan 0.000 0.459 115 Y N 0.359 120.551 120.300 -0.180 0.000 2.553 115 Y HA 0.951 5.501 4.550 0.001 0.000 0.347 115 Y C -1.392 174.557 175.900 0.081 0.000 1.019 115 Y CA -1.853 56.188 58.100 -0.098 0.000 1.032 115 Y CB 1.572 39.955 38.460 -0.129 0.000 1.284 115 Y HN 0.811 nan 8.280 nan 0.000 0.466 116 A N 1.785 124.764 122.820 0.267 0.000 2.547 116 A HA 0.842 5.163 4.320 0.001 0.000 0.297 116 A C -1.099 176.649 177.584 0.274 0.000 1.056 116 A CA -0.573 51.610 52.037 0.244 0.000 0.688 116 A CB 0.905 20.013 19.000 0.180 0.000 1.282 116 A HN 1.622 nan 8.150 nan 0.000 0.400 117 A N 1.003 123.964 122.820 0.235 0.000 2.425 117 A HA 0.593 4.914 4.320 0.001 0.000 0.249 117 A C 0.191 177.907 177.584 0.220 0.000 1.084 117 A CA 0.489 52.639 52.037 0.188 0.000 0.781 117 A CB 0.162 19.174 19.000 0.021 0.000 1.019 117 A HN 1.010 nan 8.150 nan 0.000 0.490 118 E N 1.375 121.768 120.200 0.322 0.000 2.367 118 E HA 0.396 4.746 4.350 0.001 0.000 0.273 118 E C -1.286 175.591 176.600 0.462 0.000 0.903 118 E CA -0.743 55.864 56.400 0.344 0.000 0.764 118 E CB 1.514 31.388 29.700 0.289 0.000 1.252 118 E HN 0.661 nan 8.360 nan 0.000 0.446 119 D N 1.409 122.023 120.400 0.357 0.000 2.372 119 D HA 0.179 4.819 4.640 0.001 0.000 0.243 119 D C -0.924 175.366 176.300 -0.018 0.000 1.121 119 D CA -0.149 53.913 54.000 0.104 0.000 0.898 119 D CB 1.131 41.962 40.800 0.052 0.000 1.202 119 D HN 0.148 nan 8.370 nan 0.000 0.428 120 V N 3.511 123.325 119.914 -0.167 0.000 2.407 120 V HA 0.128 4.248 4.120 0.001 0.000 0.278 120 V C 0.079 176.089 176.094 -0.139 0.000 1.037 120 V CA -0.719 61.508 62.300 -0.122 0.000 0.900 120 V CB 1.453 33.201 31.823 -0.125 0.000 0.983 120 V HN 0.590 nan 8.190 nan 0.000 0.459 121 D N 3.926 124.260 120.400 -0.110 0.000 2.455 121 D HA 0.053 4.693 4.640 0.001 0.000 0.234 121 D C 1.050 177.267 176.300 -0.139 0.000 1.224 121 D CA 0.092 54.025 54.000 -0.112 0.000 0.999 121 D CB 0.533 41.275 40.800 -0.096 0.000 1.072 121 D HN 0.637 nan 8.370 nan 0.000 0.514 122 E N 1.601 121.703 120.200 -0.163 0.000 2.505 122 E HA -0.045 4.305 4.350 0.001 0.000 0.197 122 E C 0.506 176.908 176.600 -0.330 0.000 1.111 122 E CA 0.087 56.357 56.400 -0.217 0.000 0.887 122 E CB 0.088 29.695 29.700 -0.155 0.000 0.913 122 E HN 0.445 nan 8.360 nan 0.000 0.517 123 c N 0.915 119.368 118.600 -0.246 0.000 2.647 123 c HA 0.250 4.820 4.570 0.001 0.000 0.296 123 c C 0.968 174.952 174.090 -0.177 0.000 1.403 123 c CA -0.777 55.404 56.329 -0.248 0.000 1.781 123 c CB -1.207 41.182 42.510 -0.202 0.000 2.464 123 c HN 0.344 nan 8.230 nan 0.000 0.559 133 c N 0.634 119.237 118.600 0.005 0.000 2.335 133 c HA 0.383 4.954 4.570 0.001 0.000 0.363 133 c C 1.783 175.886 174.090 0.020 0.000 1.198 133 c CA -0.223 56.125 56.329 0.032 0.000 2.279 133 c CB 1.847 44.319 42.510 -0.064 0.000 2.334 133 c HN 0.351 nan 8.230 nan 0.000 0.559 134 D N -0.543 119.889 120.400 0.053 0.000 2.085 134 D HA -0.076 4.564 4.640 0.001 0.000 0.199 134 D C 1.446 177.812 176.300 0.110 0.000 0.981 134 D CA 1.996 56.047 54.000 0.085 0.000 0.834 134 D CB 0.137 40.991 40.800 0.089 0.000 0.992 134 D HN 0.690 nan 8.370 nan 0.000 0.457 135 H N -1.785 117.134 119.070 -0.251 0.000 2.429 135 H HA 0.253 4.809 4.556 0.000 0.000 0.303 135 H C -0.160 174.849 175.328 -0.532 0.000 1.201 135 H CA 0.221 55.986 56.048 -0.473 0.000 1.776 135 H CB -0.337 29.075 29.762 -0.583 0.000 1.505 135 H HN 0.038 nan 8.280 nan 0.000 0.631 136 Y N -0.263 120.019 120.300 -0.031 0.000 2.331 136 Y HA 0.327 4.877 4.550 0.000 0.000 0.338 136 Y C -0.208 175.389 175.900 -0.505 0.000 0.992 136 Y CA -0.868 57.078 58.100 -0.257 0.000 1.121 136 Y CB 1.567 39.897 38.460 -0.215 0.000 1.184 136 Y HN 0.203 nan 8.280 nan 0.000 0.469 137 c N 6.279 124.663 118.600 -0.359 0.000 2.273 137 c HA 0.510 5.080 4.570 0.001 0.000 0.328 137 c C -0.219 173.533 174.090 -0.563 0.000 1.275 137 c CA -0.304 55.779 56.329 -0.409 0.000 1.704 137 c CB -1.239 41.101 42.510 -0.284 0.000 2.326 137 c HN 0.810 nan 8.230 nan 0.000 0.517 141 L N 2.608 124.040 121.223 0.349 0.000 2.530 141 L HA 0.404 4.744 4.340 0.001 0.000 0.273 141 L C 1.134 178.076 176.870 0.119 0.000 1.141 141 L CA 1.321 56.276 54.840 0.192 0.000 0.905 141 L CB 0.176 42.434 42.059 0.333 0.000 1.202 141 L HN 1.220 nan 8.230 nan 0.000 0.473 142 G N 2.110 110.645 108.800 -0.442 0.000 2.213 142 G HA2 -0.140 3.820 3.960 0.001 0.000 0.236 142 G HA3 -0.140 3.820 3.960 0.001 0.000 0.236 142 G C 0.283 174.976 174.900 -0.346 0.000 0.991 142 G CA -0.212 44.642 45.100 -0.411 0.000 0.629 142 G HN 1.106 nan 8.290 nan 0.000 0.517 143 G N -1.167 107.210 108.800 -0.706 0.000 2.510 143 G HA2 0.861 4.821 3.960 0.001 0.000 0.277 143 G HA3 0.861 4.821 3.960 0.001 0.000 0.277 143 G C -0.926 173.421 174.900 -0.922 0.000 1.223 143 G CA 0.298 44.979 45.100 -0.699 0.000 0.887 143 G HN 1.835 nan 8.290 nan 0.000 0.485 144 Y N -1.880 118.063 120.300 -0.596 0.000 2.818 144 Y HA 0.771 5.321 4.550 0.000 0.000 0.341 144 Y C -1.350 174.705 175.900 0.258 0.000 1.283 144 Y CA -1.740 56.248 58.100 -0.185 0.000 1.075 144 Y CB 0.728 39.073 38.460 -0.192 0.000 1.370 144 Y HN 1.603 nan 8.280 nan 0.000 0.448 145 Y N -1.514 118.975 120.300 0.314 0.000 2.725 145 Y HA 0.821 5.372 4.550 0.000 0.000 0.333 145 Y C -1.639 174.395 175.900 0.223 0.000 1.242 145 Y CA -1.889 56.297 58.100 0.144 0.000 1.059 145 Y CB 0.857 39.406 38.460 0.149 0.000 1.306 145 Y HN 0.951 nan 8.280 nan 0.000 0.454 146 c N 1.473 120.200 118.600 0.213 0.000 2.667 146 c HA 0.954 5.525 4.570 0.001 0.000 0.323 146 c C -0.191 174.050 174.090 0.252 0.000 1.214 146 c CA -0.118 56.255 56.329 0.074 0.000 1.721 146 c CB 1.468 43.966 42.510 -0.020 0.000 2.275 146 c HN 0.997 nan 8.230 nan 0.000 0.491 147 S N -0.228 115.599 115.700 0.211 0.000 2.651 147 S HA 0.843 5.313 4.470 0.001 0.000 0.279 147 S C -0.982 173.779 174.600 0.269 0.000 1.148 147 S CA -0.515 57.878 58.200 0.322 0.000 0.837 147 S CB 0.840 64.353 63.200 0.521 0.000 1.138 147 S HN 0.858 nan 8.310 nan 0.000 0.478 148 c N 0.525 119.265 118.600 0.233 0.000 2.822 148 c HA 0.715 5.285 4.570 0.001 0.000 0.341 148 c C 0.742 175.031 174.090 0.331 0.000 1.301 148 c CA -0.934 55.429 56.329 0.058 0.000 1.706 148 c CB 1.360 43.755 42.510 -0.191 0.000 2.178 148 c HN 0.981 nan 8.230 nan 0.000 0.481 149 R N 0.203 120.880 120.500 0.296 0.000 2.652 149 R HA 0.443 4.784 4.340 0.001 0.000 0.271 149 R C -0.785 175.731 176.300 0.361 0.000 1.129 149 R CA -0.425 55.913 56.100 0.396 0.000 1.200 149 R CB 0.251 30.698 30.300 0.245 0.000 1.146 149 R HN 0.513 nan 8.270 nan 0.000 0.581 150 V N 1.201 121.305 119.914 0.317 0.000 2.529 150 V HA 0.162 4.282 4.120 0.001 0.000 0.292 150 V C 1.330 177.610 176.094 0.309 0.000 1.028 150 V CA 1.585 64.039 62.300 0.256 0.000 1.074 150 V CB 0.563 32.492 31.823 0.176 0.000 0.958 150 V HN 1.143 nan 8.190 nan 0.000 0.481 151 G N 3.720 112.656 108.800 0.226 0.000 2.218 151 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 151 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 151 G C -0.273 174.634 174.900 0.012 0.000 0.994 151 G CA -0.168 44.991 45.100 0.098 0.000 0.637 151 G HN 0.590 nan 8.290 nan 0.000 0.505 152 Y N 0.251 120.586 120.300 0.057 0.000 2.621 152 Y HA 0.798 5.348 4.550 0.001 0.000 0.334 152 Y C 0.538 176.444 175.900 0.011 0.000 1.074 152 Y CA -1.068 57.042 58.100 0.017 0.000 1.149 152 Y CB 1.493 39.925 38.460 -0.048 0.000 1.302 152 Y HN 0.486 nan 8.280 nan 0.000 0.501 153 I N 0.123 120.801 120.570 0.180 0.000 2.607 153 I HA 0.490 4.661 4.170 0.001 0.000 0.290 153 I C -1.522 174.659 176.117 0.107 0.000 1.129 153 I CA -1.216 60.155 61.300 0.118 0.000 1.042 153 I CB 1.709 39.762 38.000 0.089 0.000 1.242 153 I HN 0.492 nan 8.210 nan 0.000 0.421 154 L N 6.377 127.659 121.223 0.098 0.000 2.578 154 L HA 0.107 4.447 4.340 0.001 0.000 0.279 154 L C 0.393 177.361 176.870 0.162 0.000 1.227 154 L CA 0.892 55.796 54.840 0.108 0.000 0.900 154 L CB -0.069 42.054 42.059 0.106 0.000 1.144 154 L HN 0.789 nan 8.230 nan 0.000 0.496 155 H N 3.213 122.316 119.070 0.055 0.000 2.548 155 H HA 0.092 4.648 4.556 0.001 0.000 0.366 155 H C 0.413 175.780 175.328 0.064 0.000 1.433 155 H CA -0.264 55.819 56.048 0.059 0.000 1.443 155 H CB 0.828 30.628 29.762 0.064 0.000 1.594 155 H HN 0.738 nan 8.280 nan 0.000 0.608 156 Q N 0.147 119.767 119.800 -0.301 0.000 2.435 156 Q HA -0.098 4.242 4.340 0.001 0.000 0.207 156 Q C 1.161 176.978 176.000 -0.304 0.000 0.956 156 Q CA 0.710 56.351 55.803 -0.269 0.000 0.917 156 Q CB 0.064 28.680 28.738 -0.204 0.000 0.997 156 Q HN 0.591 nan 8.270 nan 0.000 0.497 157 N N 0.446 118.866 118.700 -0.468 0.000 2.521 157 N HA -0.108 4.632 4.740 0.001 0.000 0.188 157 N C 0.041 175.628 175.510 0.128 0.000 1.146 157 N CA 0.354 53.316 53.050 -0.147 0.000 0.893 157 N CB 0.201 38.639 38.487 -0.082 0.000 0.975 157 N HN -0.083 nan 8.380 nan 0.000 0.451 158 K N -1.754 118.704 120.400 0.098 0.000 3.529 158 K HA -0.267 4.053 4.320 0.001 0.000 0.313 158 K C -0.214 176.450 176.600 0.107 0.000 1.316 158 K CA 1.779 58.145 56.287 0.133 0.000 0.988 158 K CB -1.964 30.612 32.500 0.128 0.000 1.252 158 K HN 0.578 nan 8.250 nan 0.000 0.438 159 H N -1.259 117.861 119.070 0.084 0.000 3.067 159 H HA 0.164 4.721 4.556 0.001 0.000 0.241 159 H C 0.224 175.601 175.328 0.082 0.000 0.961 159 H CA 0.776 56.884 56.048 0.101 0.000 1.123 159 H CB 0.716 30.537 29.762 0.099 0.000 1.448 159 H HN 0.029 nan 8.280 nan 0.000 0.457 160 T N 1.006 115.702 114.554 0.236 0.000 2.909 160 T HA 0.256 4.607 4.350 0.001 0.000 0.289 160 T C -0.214 174.547 174.700 0.101 0.000 1.005 160 T CA -0.166 62.036 62.100 0.169 0.000 1.084 160 T CB 0.873 69.873 68.868 0.220 0.000 0.975 160 T HN 0.260 nan 8.240 nan 0.000 0.509 161 c N 3.889 122.481 118.600 -0.012 0.000 2.203 161 c HA 0.445 5.016 4.570 0.001 0.000 0.325 161 c C 0.993 175.147 174.090 0.107 0.000 1.156 161 c CA -0.870 55.392 56.329 -0.112 0.000 1.597 161 c CB -1.120 40.933 42.510 -0.761 0.000 2.148 161 c HN 0.877 nan 8.230 nan 0.000 0.472 162 S N 2.224 117.993 115.700 0.115 0.000 2.565 162 S HA 0.541 5.012 4.470 0.001 0.000 0.276 162 S C 0.493 175.186 174.600 0.154 0.000 1.326 162 S CA -0.436 57.820 58.200 0.093 0.000 1.045 162 S CB 0.848 64.041 63.200 -0.011 0.000 0.918 162 S HN 0.911 nan 8.310 nan 0.000 0.505 163 A N 2.436 125.283 122.820 0.045 0.000 2.286 163 A HA 0.593 4.914 4.320 0.001 0.000 0.286 163 A C -0.227 177.270 177.584 -0.145 0.000 1.097 163 A CA -0.622 51.282 52.037 -0.221 0.000 0.821 163 A CB 0.127 18.974 19.000 -0.255 0.000 1.076 163 A HN 0.838 nan 8.150 nan 0.000 0.490 164 L N 1.863 122.969 121.223 -0.195 0.000 2.494 164 L HA 0.230 4.570 4.340 0.001 0.000 0.251 164 L C -0.377 176.424 176.870 -0.114 0.000 1.119 164 L CA -0.401 54.375 54.840 -0.106 0.000 1.026 164 L CB 0.266 42.283 42.059 -0.070 0.000 1.370 164 L HN 0.800 nan 8.230 nan 0.000 0.426 165 c N -1.420 117.112 118.600 -0.113 0.000 2.878 165 c HA 0.754 5.324 4.570 0.001 0.000 0.313 165 c C 0.257 174.214 174.090 -0.221 0.000 1.397 165 c CA -0.664 55.575 56.329 -0.150 0.000 1.636 165 c CB -1.054 41.388 42.510 -0.113 0.000 2.075 165 c HN 0.554 nan 8.230 nan 0.000 0.518 166 S N -0.327 115.281 115.700 -0.153 0.000 2.537 166 S HA 0.801 5.271 4.470 0.001 0.000 0.271 166 S C 0.504 175.055 174.600 -0.081 0.000 1.148 166 S CA 0.362 58.481 58.200 -0.134 0.000 0.868 166 S CB 1.423 64.571 63.200 -0.086 0.000 1.115 166 S HN 1.860 nan 8.310 nan 0.000 0.461 167 G N 1.262 110.026 108.800 -0.060 0.000 2.195 167 G HA2 -0.224 3.737 3.960 0.001 0.000 0.224 167 G HA3 -0.224 3.737 3.960 0.001 0.000 0.224 167 G C -0.016 174.860 174.900 -0.040 0.000 0.990 167 G CA 0.307 45.384 45.100 -0.038 0.000 0.639 167 G HN 0.729 nan 8.290 nan 0.000 0.514 168 Q N 0.427 120.202 119.800 -0.042 0.000 2.259 168 Q HA 0.620 4.960 4.340 0.001 0.000 0.246 168 Q C -0.394 175.590 176.000 -0.028 0.000 0.920 168 Q CA -0.393 55.369 55.803 -0.067 0.000 0.895 168 Q CB 1.438 30.149 28.738 -0.045 0.000 1.220 168 Q HN 0.328 nan 8.270 nan 0.000 0.439 169 V N 3.180 122.996 119.914 -0.163 0.000 2.962 169 V HA 0.534 4.655 4.120 0.001 0.000 0.313 169 V C -1.230 174.691 176.094 -0.289 0.000 1.099 169 V CA -0.805 61.461 62.300 -0.056 0.000 0.971 169 V CB 1.877 33.685 31.823 -0.026 0.000 1.028 169 V HN 0.666 nan 8.190 nan 0.000 0.430 170 F N 0.988 120.938 119.950 0.001 0.000 2.507 170 F HA 0.569 5.097 4.527 0.001 0.000 0.325 170 F C 1.031 176.814 175.800 -0.029 0.000 1.116 170 F CA -0.452 57.563 58.000 0.025 0.000 0.930 170 F CB 2.283 41.317 39.000 0.056 0.000 1.146 170 F HN 0.626 nan 8.300 nan 0.000 0.447 171 T N -1.492 113.147 114.554 0.142 0.000 2.969 171 T HA 0.290 4.640 4.350 0.001 0.000 0.250 171 T C 1.044 175.793 174.700 0.082 0.000 1.021 171 T CA 0.197 62.332 62.100 0.058 0.000 1.003 171 T CB -0.184 68.688 68.868 0.005 0.000 1.040 171 T HN 0.672 nan 8.240 nan 0.000 0.492 172 G N 0.742 109.653 108.800 0.185 0.000 2.630 172 G HA2 0.375 4.336 3.960 0.001 0.000 0.236 172 G HA3 0.375 4.336 3.960 0.001 0.000 0.236 172 G C 1.196 176.221 174.900 0.208 0.000 1.248 172 G CA -0.007 45.190 45.100 0.162 0.000 0.844 172 G HN 0.588 nan 8.290 nan 0.000 0.588 173 R N -0.055 120.502 120.500 0.094 0.000 2.105 173 R HA 0.147 4.488 4.340 0.001 0.000 0.239 173 R C 1.705 178.125 176.300 0.200 0.000 1.135 173 R CA 2.027 58.189 56.100 0.103 0.000 0.967 173 R CB -0.981 29.372 30.300 0.088 0.000 0.861 173 R HN 1.557 nan 8.270 nan 0.000 0.442 174 S N -2.966 112.724 115.700 -0.018 0.000 2.546 174 S HA 0.753 5.223 4.470 0.001 0.000 0.274 174 S C -0.073 173.989 174.600 -0.896 0.000 1.121 174 S CA -0.176 57.719 58.200 -0.508 0.000 0.887 174 S CB 2.081 65.168 63.200 -0.187 0.000 1.094 174 S HN 1.250 nan 8.310 nan 0.000 0.474 175 G N 0.686 108.383 108.800 -1.839 0.000 2.576 175 G HA2 0.612 4.573 3.960 0.001 0.000 0.290 175 G HA3 0.612 4.573 3.960 0.001 0.000 0.290 175 G C -2.013 172.386 174.900 -0.836 0.000 1.442 175 G CA -0.760 43.787 45.100 -0.921 0.000 0.792 175 G HN 0.516 nan 8.290 nan 0.000 0.491 176 F N -0.180 119.523 119.950 -0.411 0.000 2.458 176 F HA 0.808 5.335 4.527 0.000 0.000 0.330 176 F C 0.566 176.213 175.800 -0.255 0.000 1.082 176 F CA -0.689 57.111 58.000 -0.333 0.000 0.995 176 F CB 1.925 40.758 39.000 -0.277 0.000 1.170 176 F HN 0.209 nan 8.300 nan 0.000 0.478 177 L N 1.155 122.311 121.223 -0.112 0.000 2.303 177 L HA 0.895 5.235 4.340 0.001 0.000 0.256 177 L C -0.579 176.136 176.870 -0.260 0.000 1.034 177 L CA -0.906 53.799 54.840 -0.225 0.000 0.832 177 L CB 2.311 44.146 42.059 -0.375 0.000 1.403 177 L HN 0.771 nan 8.230 nan 0.000 0.419 178 S N -1.347 114.011 115.700 -0.569 0.000 2.683 178 S HA 0.306 4.776 4.470 0.001 0.000 0.264 178 S C -1.006 172.822 174.600 -1.287 0.000 1.066 178 S CA -0.780 56.797 58.200 -1.038 0.000 0.846 178 S CB 0.904 63.718 63.200 -0.645 0.000 1.114 178 S HN 0.711 nan 8.310 nan 0.000 0.476 179 S N 0.450 115.345 115.700 -1.341 0.000 2.565 179 S HA 0.477 4.947 4.470 0.001 0.000 0.276 179 S C -1.971 172.554 174.600 -0.125 0.000 1.326 179 S CA -0.701 57.057 58.200 -0.736 0.000 1.045 179 S CB 0.202 63.017 63.200 -0.642 0.000 0.918 179 S HN 0.513 nan 8.310 nan 0.000 0.505 180 P HA -0.214 nan 4.420 nan 0.000 0.226 180 P C 0.654 178.020 177.300 0.110 0.000 1.154 180 P CA 1.627 64.791 63.100 0.106 0.000 0.918 180 P CB 0.067 31.838 31.700 0.118 0.000 0.790 181 E N -3.163 117.126 120.200 0.148 0.000 2.685 181 E HA 0.097 4.448 4.350 0.001 0.000 0.208 181 E C -0.231 176.419 176.600 0.083 0.000 0.996 181 E CA -0.654 55.818 56.400 0.120 0.000 1.054 181 E CB -0.480 29.297 29.700 0.129 0.000 1.075 181 E HN 0.351 nan 8.360 nan 0.000 0.460 182 Y N 3.781 124.064 120.300 -0.027 0.000 2.810 182 Y HA -0.029 4.522 4.550 0.000 0.000 0.332 182 Y C -1.282 174.601 175.900 -0.029 0.000 1.243 182 Y CA -0.823 57.244 58.100 -0.054 0.000 1.537 182 Y CB 0.755 39.131 38.460 -0.139 0.000 1.265 182 Y HN -0.014 nan 8.280 nan 0.000 0.572 183 P HA 0.117 nan 4.420 nan 0.000 0.218 183 P C -1.417 175.635 177.300 -0.413 0.000 1.826 183 P CA 0.147 62.680 63.100 -0.945 0.000 0.946 183 P CB 0.154 31.382 31.700 -0.786 0.000 1.728 184 Q N 0.486 120.157 119.800 -0.215 0.000 2.433 184 Q HA 0.457 4.798 4.340 0.001 0.000 0.279 184 Q C -2.750 173.221 176.000 -0.048 0.000 1.105 184 Q CA -2.781 52.954 55.803 -0.113 0.000 0.815 184 Q CB 1.377 30.071 28.738 -0.074 0.000 1.403 184 Q HN 0.013 nan 8.270 nan 0.000 0.435 185 P HA -0.181 nan 4.420 nan 0.000 0.261 185 P C -1.327 175.942 177.300 -0.051 0.000 1.158 185 P CA 0.854 63.863 63.100 -0.152 0.000 0.758 185 P CB -0.049 31.546 31.700 -0.176 0.000 0.763 186 Y N 3.003 123.385 120.300 0.137 0.000 2.316 186 Y HA 0.617 5.167 4.550 0.000 0.000 0.324 186 Y C -2.215 173.797 175.900 0.187 0.000 1.267 186 Y CA -3.756 54.452 58.100 0.180 0.000 1.311 186 Y CB -1.278 37.344 38.460 0.271 0.000 1.267 186 Y HN 0.317 nan 8.280 nan 0.000 0.516 187 P HA 0.000 nan 4.420 nan 0.000 0.267 187 P C -0.994 176.465 177.300 0.265 0.000 1.195 187 P CA 0.068 63.379 63.100 0.352 0.000 0.773 187 P CB 0.540 32.441 31.700 0.335 0.000 0.837 188 K N 2.080 122.587 120.400 0.178 0.000 2.106 188 K HA 0.368 4.689 4.320 0.001 0.000 0.246 188 K C -0.038 176.592 176.600 0.050 0.000 0.987 188 K CA -0.825 55.529 56.287 0.113 0.000 0.904 188 K CB 0.414 32.965 32.500 0.085 0.000 1.071 188 K HN 0.229 nan 8.250 nan 0.000 0.453 189 L N 0.785 122.008 121.223 -0.000 0.000 3.829 189 L HA -0.244 4.096 4.340 0.001 0.000 0.440 189 L C -0.590 176.195 176.870 -0.141 0.000 1.192 189 L CA 0.982 55.758 54.840 -0.107 0.000 0.848 189 L CB -3.033 38.890 42.059 -0.226 0.000 1.744 189 L HN 0.648 nan 8.230 nan 0.000 0.920 190 S N -0.647 115.009 115.700 -0.073 0.000 2.747 190 S HA 0.782 5.253 4.470 0.001 0.000 0.300 190 S C 0.515 175.059 174.600 -0.094 0.000 1.121 190 S CA 0.057 58.218 58.200 -0.064 0.000 0.995 190 S CB 2.342 65.542 63.200 0.001 0.000 1.113 190 S HN 0.474 nan 8.310 nan 0.000 0.547 191 S N -0.218 115.447 115.700 -0.060 0.000 2.385 191 S HA 0.365 4.835 4.470 0.001 0.000 0.191 191 S C -0.401 174.202 174.600 0.005 0.000 1.196 191 S CA -0.772 57.405 58.200 -0.038 0.000 1.178 191 S CB -0.849 62.333 63.200 -0.030 0.000 1.258 191 S HN 0.642 nan 8.310 nan 0.000 0.430 192 c N 2.029 120.673 118.600 0.073 0.000 2.649 192 c HA 0.893 5.464 4.570 0.001 0.000 0.377 192 c C 1.036 175.147 174.090 0.035 0.000 1.321 192 c CA -0.025 56.322 56.329 0.031 0.000 2.368 192 c CB 0.219 42.848 42.510 0.199 0.000 2.597 192 c HN 1.156 nan 8.230 nan 0.000 0.678 193 A N 1.143 123.860 122.820 -0.172 0.000 2.604 193 A HA 0.609 4.929 4.320 0.001 0.000 0.285 193 A C -1.291 176.220 177.584 -0.122 0.000 1.095 193 A CA -0.402 51.617 52.037 -0.030 0.000 0.842 193 A CB 0.079 19.075 19.000 -0.006 0.000 1.385 193 A HN 0.729 nan 8.150 nan 0.000 0.404 194 Y N 1.546 121.955 120.300 0.182 0.000 2.376 194 Y HA 0.607 5.157 4.550 0.000 0.000 0.325 194 Y C 0.589 176.577 175.900 0.146 0.000 1.199 194 Y CA -0.648 57.575 58.100 0.205 0.000 1.206 194 Y CB 1.451 40.040 38.460 0.215 0.000 1.229 194 Y HN 0.615 nan 8.280 nan 0.000 0.480 195 N N 2.487 121.400 118.700 0.356 0.000 2.310 195 N HA 0.488 5.228 4.740 0.001 0.000 0.292 195 N C -1.618 174.031 175.510 0.232 0.000 1.049 195 N CA -0.484 52.692 53.050 0.209 0.000 0.849 195 N CB 2.516 41.084 38.487 0.134 0.000 1.532 195 N HN 0.528 nan 8.380 nan 0.000 0.479 196 I N 1.298 121.877 120.570 0.015 0.000 2.411 196 I HA 0.358 4.528 4.170 0.001 0.000 0.284 196 I C 0.025 176.075 176.117 -0.113 0.000 1.012 196 I CA -0.572 60.641 61.300 -0.145 0.000 1.119 196 I CB 1.825 39.487 38.000 -0.563 0.000 1.261 196 I HN 0.201 nan 8.210 nan 0.000 0.448 197 R N 7.643 128.107 120.500 -0.059 0.000 2.437 197 R HA 0.799 5.140 4.340 0.001 0.000 0.310 197 R C -1.762 174.495 176.300 -0.072 0.000 0.955 197 R CA -0.425 55.645 56.100 -0.050 0.000 0.851 197 R CB 1.370 31.658 30.300 -0.020 0.000 1.161 197 R HN 0.659 nan 8.270 nan 0.000 0.446 198 L N 1.798 122.971 121.223 -0.083 0.000 2.303 198 L HA 0.500 4.840 4.340 0.001 0.000 0.256 198 L C 0.584 177.394 176.870 -0.101 0.000 1.034 198 L CA -1.070 53.685 54.840 -0.142 0.000 0.832 198 L CB 1.573 43.522 42.059 -0.183 0.000 1.403 198 L HN 0.793 nan 8.230 nan 0.000 0.419 199 E N 0.060 120.157 120.200 -0.171 0.000 2.485 199 E HA -0.098 4.252 4.350 0.001 0.000 0.266 199 E C 0.723 177.385 176.600 0.104 0.000 1.090 199 E CA 0.176 56.570 56.400 -0.011 0.000 0.987 199 E CB 0.156 29.888 29.700 0.053 0.000 0.974 199 E HN 0.654 nan 8.360 nan 0.000 0.455 200 E N 0.738 121.002 120.200 0.106 0.000 2.204 200 E HA -0.096 4.254 4.350 0.001 0.000 0.195 200 E C 2.091 178.769 176.600 0.130 0.000 0.990 200 E CA 1.398 57.856 56.400 0.096 0.000 0.821 200 E CB -0.507 29.233 29.700 0.066 0.000 0.750 200 E HN 0.715 nan 8.360 nan 0.000 0.477 201 G N 0.070 108.990 108.800 0.200 0.000 2.425 201 G HA2 -0.122 3.839 3.960 0.001 0.000 0.213 201 G HA3 -0.122 3.839 3.960 0.001 0.000 0.213 201 G C 0.505 175.499 174.900 0.157 0.000 1.201 201 G CA -0.128 45.058 45.100 0.144 0.000 0.799 201 G HN 0.092 nan 8.290 nan 0.000 0.534 202 F N 0.980 120.939 119.950 0.014 0.000 2.684 202 F HA 0.357 4.884 4.527 0.001 0.000 0.334 202 F C 0.980 176.786 175.800 0.011 0.000 1.170 202 F CA 0.254 58.263 58.000 0.016 0.000 1.376 202 F CB 0.330 39.345 39.000 0.025 0.000 1.056 202 F HN 0.035 nan 8.300 nan 0.000 0.632 203 S N 1.629 117.451 115.700 0.204 0.000 2.571 203 S HA 0.593 5.063 4.470 0.001 0.000 0.284 203 S C -1.038 173.627 174.600 0.108 0.000 1.128 203 S CA -0.796 57.470 58.200 0.111 0.000 0.970 203 S CB 0.760 63.993 63.200 0.055 0.000 1.039 203 S HN 0.571 nan 8.310 nan 0.000 0.485 204 I N 3.849 124.461 120.570 0.071 0.000 2.392 204 I HA 0.587 4.757 4.170 0.001 0.000 0.295 204 I C -0.741 175.378 176.117 0.003 0.000 0.985 204 I CA -0.088 61.244 61.300 0.053 0.000 1.221 204 I CB 1.772 39.783 38.000 0.019 0.000 1.366 204 I HN 0.506 nan 8.210 nan 0.000 0.467 205 T N 8.082 122.631 114.554 -0.008 0.000 2.792 205 T HA 0.523 4.873 4.350 0.001 0.000 0.280 205 T C -0.425 174.208 174.700 -0.112 0.000 0.990 205 T CA -0.419 61.639 62.100 -0.070 0.000 0.960 205 T CB 1.117 69.942 68.868 -0.073 0.000 0.939 205 T HN 0.369 nan 8.240 nan 0.000 0.439 206 L N 4.210 125.321 121.223 -0.187 0.000 2.317 206 L HA 0.685 5.025 4.340 0.001 0.000 0.281 206 L C -0.644 176.028 176.870 -0.330 0.000 1.024 206 L CA -1.012 53.659 54.840 -0.282 0.000 0.810 206 L CB 1.254 43.077 42.059 -0.393 0.000 1.240 206 L HN 0.643 nan 8.230 nan 0.000 0.427 207 D N 1.720 121.907 120.400 -0.356 0.000 2.763 207 D HA 0.308 4.949 4.640 0.001 0.000 0.235 207 D C -0.699 175.444 176.300 -0.262 0.000 1.334 207 D CA -0.513 53.327 54.000 -0.266 0.000 0.950 207 D CB 0.735 41.430 40.800 -0.174 0.000 1.433 207 D HN 0.033 nan 8.370 nan 0.000 0.580 208 F N 0.985 120.804 119.950 -0.219 0.000 2.608 208 F HA 0.279 4.807 4.527 0.001 0.000 0.380 208 F C 1.333 177.096 175.800 -0.061 0.000 1.083 208 F CA -0.294 57.621 58.000 -0.142 0.000 1.266 208 F CB 0.516 39.387 39.000 -0.214 0.000 1.076 208 F HN 0.314 nan 8.300 nan 0.000 0.574 209 V N -0.304 119.697 119.914 0.145 0.000 3.158 209 V HA 0.654 4.774 4.120 0.001 0.000 0.315 209 V C 0.332 176.541 176.094 0.193 0.000 1.148 209 V CA -0.891 61.495 62.300 0.142 0.000 1.042 209 V CB 1.604 33.514 31.823 0.147 0.000 1.101 209 V HN 0.932 nan 8.190 nan 0.000 0.448 210 E N 0.384 120.697 120.200 0.187 0.000 3.302 210 E HA -0.245 4.106 4.350 0.001 0.000 0.430 210 E C 0.378 177.128 176.600 0.250 0.000 1.543 210 E CA 1.946 58.478 56.400 0.219 0.000 1.197 210 E CB -1.606 28.268 29.700 0.289 0.000 1.429 210 E HN 0.920 nan 8.360 nan 0.000 0.455 211 S N -0.403 115.520 115.700 0.371 0.000 2.607 211 S HA 0.706 5.177 4.470 0.001 0.000 0.303 211 S C -1.209 173.666 174.600 0.460 0.000 1.086 211 S CA -0.591 57.826 58.200 0.361 0.000 0.995 211 S CB 1.627 65.001 63.200 0.290 0.000 1.084 211 S HN 0.341 nan 8.310 nan 0.000 0.507 212 F N 2.349 122.432 119.950 0.221 0.000 2.671 212 F HA 0.469 4.996 4.527 0.000 0.000 0.332 212 F C -1.480 174.431 175.800 0.186 0.000 1.189 212 F CA -0.518 57.602 58.000 0.201 0.000 0.988 212 F CB 1.190 40.218 39.000 0.046 0.000 1.258 212 F HN 0.537 nan 8.300 nan 0.000 0.471 213 D N 5.529 125.843 120.400 -0.142 0.000 2.476 213 D HA 0.574 5.214 4.640 0.001 0.000 0.251 213 D C -1.936 174.352 176.300 -0.020 0.000 1.291 213 D CA -0.206 53.811 54.000 0.029 0.000 0.939 213 D CB 1.839 42.751 40.800 0.186 0.000 1.221 213 D HN 0.248 nan 8.370 nan 0.000 0.567 214 V N 2.741 122.595 119.914 -0.100 0.000 2.760 214 V HA 0.365 4.485 4.120 0.001 0.000 0.309 214 V C -0.095 175.852 176.094 -0.245 0.000 1.077 214 V CA -1.102 61.160 62.300 -0.064 0.000 0.910 214 V CB 1.847 33.661 31.823 -0.015 0.000 1.008 214 V HN 0.560 nan 8.190 nan 0.000 0.424 215 E N 4.768 124.665 120.200 -0.504 0.000 2.558 215 E HA 0.151 4.502 4.350 0.001 0.000 0.255 215 E C -0.185 176.388 176.600 -0.045 0.000 0.968 215 E CA 0.504 56.647 56.400 -0.428 0.000 0.939 215 E CB 0.365 30.018 29.700 -0.078 0.000 0.921 215 E HN 0.638 nan 8.360 nan 0.000 0.477 216 M N 2.889 122.505 119.600 0.027 0.000 2.788 216 M HA 0.484 4.964 4.480 0.001 0.000 0.291 216 M C 0.005 176.378 176.300 0.123 0.000 1.213 216 M CA -1.033 54.328 55.300 0.101 0.000 0.768 216 M CB 1.410 34.084 32.600 0.125 0.000 1.766 216 M HN 0.512 nan 8.290 nan 0.000 0.460 226 S N 0.740 116.540 115.700 0.168 0.000 2.649 226 S HA 0.609 5.080 4.470 0.001 0.000 0.274 226 S C -1.313 173.494 174.600 0.345 0.000 1.176 226 S CA -0.894 57.438 58.200 0.220 0.000 0.988 226 S CB 1.449 64.721 63.200 0.120 0.000 1.071 226 S HN 0.252 nan 8.310 nan 0.000 0.478 227 L N 3.131 124.575 121.223 0.368 0.000 2.265 227 L HA 0.644 4.985 4.340 0.001 0.000 0.289 227 L C -0.697 176.324 176.870 0.252 0.000 1.033 227 L CA 0.102 55.131 54.840 0.315 0.000 0.814 227 L CB 0.639 42.735 42.059 0.061 0.000 1.203 227 L HN 0.796 nan 8.230 nan 0.000 0.423 228 K N 6.472 126.993 120.400 0.202 0.000 2.345 228 K HA 0.577 4.897 4.320 0.001 0.000 0.255 228 K C -1.199 175.505 176.600 0.173 0.000 0.934 228 K CA -0.513 55.870 56.287 0.159 0.000 0.801 228 K CB 2.138 34.697 32.500 0.098 0.000 1.137 228 K HN 0.533 nan 8.250 nan 0.000 0.424 229 I N 2.843 123.554 120.570 0.236 0.000 2.362 229 I HA 0.244 4.415 4.170 0.001 0.000 0.289 229 I C -0.312 175.969 176.117 0.274 0.000 0.994 229 I CA -0.568 60.866 61.300 0.223 0.000 1.158 229 I CB 1.624 39.752 38.000 0.213 0.000 1.315 229 I HN 0.540 nan 8.210 nan 0.000 0.451 230 Q N 4.460 124.362 119.800 0.171 0.000 2.433 230 Q HA 0.677 5.017 4.340 0.001 0.000 0.279 230 Q C -1.291 174.771 176.000 0.104 0.000 1.105 230 Q CA -0.484 55.393 55.803 0.124 0.000 0.815 230 Q CB 2.985 31.758 28.738 0.059 0.000 1.403 230 Q HN 0.633 nan 8.270 nan 0.000 0.435 231 T N 1.185 115.785 114.554 0.076 0.000 2.886 231 T HA 0.165 4.515 4.350 0.001 0.000 0.330 231 T C -1.732 172.985 174.700 0.028 0.000 1.488 231 T CA -0.667 61.469 62.100 0.060 0.000 1.054 231 T CB 0.947 69.869 68.868 0.090 0.000 1.348 231 T HN 0.753 nan 8.240 nan 0.000 0.489 232 D N 4.678 125.091 120.400 0.022 0.000 5.290 232 D HA 0.033 4.673 4.640 0.001 0.000 0.213 232 D C -0.125 176.173 176.300 -0.003 0.000 1.366 232 D CA 1.078 55.083 54.000 0.009 0.000 0.836 232 D CB -0.081 40.727 40.800 0.013 0.000 1.333 232 D HN 0.388 nan 8.370 nan 0.000 0.758 233 K N 1.796 122.185 120.400 -0.019 0.000 6.098 233 K HA -0.207 4.113 4.320 0.001 0.000 0.538 233 K C -0.465 176.093 176.600 -0.070 0.000 1.338 233 K CA 0.690 56.953 56.287 -0.040 0.000 1.473 233 K CB -0.656 31.826 32.500 -0.029 0.000 1.815 233 K HN 0.741 nan 8.250 nan 0.000 0.359 234 R N 1.113 121.539 120.500 -0.123 0.000 7.093 234 R HA 0.027 4.367 4.340 0.001 0.000 0.264 234 R C -1.681 174.402 176.300 -0.362 0.000 0.827 234 R CA 0.155 56.096 56.100 -0.264 0.000 1.788 234 R CB 0.109 30.256 30.300 -0.255 0.000 1.201 234 R HN 0.480 nan 8.270 nan 0.000 0.847 235 E N 3.948 123.900 120.200 -0.413 0.000 2.179 235 E HA 0.505 4.856 4.350 0.001 0.000 0.275 235 E C -0.889 175.436 176.600 -0.458 0.000 0.945 235 E CA -0.645 55.567 56.400 -0.314 0.000 0.792 235 E CB 1.662 31.260 29.700 -0.170 0.000 1.125 235 E HN 0.431 nan 8.360 nan 0.000 0.397 236 Y N 1.088 121.364 120.300 -0.040 0.000 2.446 236 Y HA 0.650 5.201 4.550 0.000 0.000 0.345 236 Y C 0.850 176.561 175.900 -0.314 0.000 0.984 236 Y CA -0.259 57.791 58.100 -0.084 0.000 1.058 236 Y CB 2.436 40.972 38.460 0.127 0.000 1.220 236 Y HN 0.768 nan 8.280 nan 0.000 0.455 237 G N 2.252 110.690 108.800 -0.602 0.000 2.447 237 G HA2 -0.072 3.888 3.960 0.001 0.000 0.220 237 G HA3 -0.072 3.888 3.960 0.001 0.000 0.220 237 G C -3.022 171.600 174.900 -0.463 0.000 1.261 237 G CA -1.493 43.020 45.100 -0.977 0.000 1.000 237 G HN 0.492 nan 8.290 nan 0.000 0.515 238 P HA 0.576 nan 4.420 nan 0.000 0.276 238 P C -0.585 176.571 177.300 -0.240 0.000 1.243 238 P CA -0.026 62.947 63.100 -0.211 0.000 0.768 238 P CB 0.206 31.873 31.700 -0.054 0.000 0.856 239 F N 2.891 122.867 119.950 0.043 0.000 2.396 239 F HA 0.448 4.975 4.527 0.000 0.000 0.343 239 F C 1.006 176.914 175.800 0.179 0.000 1.104 239 F CA 0.079 58.092 58.000 0.020 0.000 1.161 239 F CB 0.693 39.633 39.000 -0.100 0.000 1.146 239 F HN 0.438 nan 8.300 nan 0.000 0.522 240 c N 0.450 119.303 118.600 0.422 0.000 3.284 240 c HA 0.981 5.551 4.570 0.001 0.000 0.348 240 c C 0.023 174.369 174.090 0.426 0.000 1.448 240 c CA -0.688 55.877 56.329 0.394 0.000 1.223 240 c CB 1.085 43.727 42.510 0.220 0.000 1.588 240 c HN 1.402 nan 8.230 nan 0.000 0.451 241 G N 0.392 109.381 108.800 0.314 0.000 2.549 241 G HA2 0.095 4.056 3.960 0.001 0.000 0.404 241 G HA3 0.095 4.056 3.960 0.001 0.000 0.404 241 G C -0.576 174.525 174.900 0.335 0.000 1.292 241 G CA 0.088 45.347 45.100 0.265 0.000 0.935 241 G HN 1.177 nan 8.290 nan 0.000 0.512 242 K N 0.191 120.743 120.400 0.255 0.000 2.455 242 K HA 0.433 4.753 4.320 0.001 0.000 0.206 242 K C 0.483 177.222 176.600 0.232 0.000 1.027 242 K CA 0.745 57.183 56.287 0.252 0.000 1.113 242 K CB 0.189 32.791 32.500 0.171 0.000 0.850 242 K HN 0.941 nan 8.250 nan 0.000 0.503 243 T N -2.241 112.423 114.554 0.183 0.000 2.909 243 T HA 0.399 4.749 4.350 0.001 0.000 0.299 243 T C -0.058 174.544 174.700 -0.164 0.000 1.073 243 T CA -0.939 61.192 62.100 0.051 0.000 0.999 243 T CB 1.317 70.179 68.868 -0.009 0.000 1.098 243 T HN -0.052 nan 8.240 nan 0.000 0.477 244 L N 2.527 123.675 121.223 -0.125 0.000 2.628 244 L HA 0.213 4.553 4.340 0.001 0.000 0.274 244 L C -2.045 174.508 176.870 -0.529 0.000 1.209 244 L CA -1.229 53.429 54.840 -0.303 0.000 0.930 244 L CB -0.554 41.460 42.059 -0.075 0.000 1.183 244 L HN 0.462 nan 8.230 nan 0.000 0.492 245 P HA 0.244 nan 4.420 nan 0.000 0.274 245 P C -2.384 174.631 177.300 -0.475 0.000 1.237 245 P CA -1.241 61.318 63.100 -0.901 0.000 0.793 245 P CB 0.104 30.742 31.700 -1.769 0.000 0.977 246 P HA 0.030 nan 4.420 nan 0.000 0.266 246 P C -0.027 177.223 177.300 -0.082 0.000 1.193 246 P CA 0.045 63.073 63.100 -0.120 0.000 0.770 246 P CB 0.364 32.031 31.700 -0.055 0.000 0.836 247 R N 2.928 123.391 120.500 -0.061 0.000 2.756 247 R HA 0.190 4.530 4.340 0.001 0.000 0.264 247 R C -0.660 175.580 176.300 -0.100 0.000 1.026 247 R CA 0.323 56.378 56.100 -0.075 0.000 1.121 247 R CB -0.087 30.163 30.300 -0.082 0.000 0.999 247 R HN 0.418 nan 8.270 nan 0.000 0.449 248 I N 2.992 123.463 120.570 -0.164 0.000 2.466 248 I HA 0.202 4.373 4.170 0.001 0.000 0.289 248 I C -0.611 175.394 176.117 -0.187 0.000 1.026 248 I CA -0.637 60.527 61.300 -0.226 0.000 1.078 248 I CB 2.189 39.915 38.000 -0.458 0.000 1.249 248 I HN 0.640 nan 8.210 nan 0.000 0.429 249 E N 5.064 125.199 120.200 -0.109 0.000 2.081 249 E HA 0.276 4.627 4.350 0.001 0.000 0.276 249 E C -0.039 176.557 176.600 -0.007 0.000 0.950 249 E CA -0.481 55.887 56.400 -0.054 0.000 0.776 249 E CB 1.525 31.210 29.700 -0.024 0.000 1.094 249 E HN 0.664 nan 8.360 nan 0.000 0.402 250 T N -0.810 113.739 114.554 -0.008 0.000 2.793 250 T HA 0.353 4.703 4.350 0.001 0.000 0.299 250 T C 0.742 175.480 174.700 0.063 0.000 1.038 250 T CA 0.320 62.458 62.100 0.062 0.000 0.948 250 T CB 1.040 69.934 68.868 0.042 0.000 1.231 250 T HN 0.406 nan 8.240 nan 0.000 0.538 251 D N 0.022 120.466 120.400 0.073 0.000 2.943 251 D HA 0.331 4.971 4.640 0.001 0.000 0.282 251 D C 1.421 177.750 176.300 0.048 0.000 1.148 251 D CA 0.292 54.324 54.000 0.053 0.000 1.006 251 D CB -0.596 40.234 40.800 0.049 0.000 1.168 251 D HN 0.652 nan 8.370 nan 0.000 0.450 252 S N 1.093 116.822 115.700 0.048 0.000 2.589 252 S HA 0.102 4.572 4.470 0.001 0.000 0.256 252 S C 1.075 175.701 174.600 0.043 0.000 1.383 252 S CA 0.502 58.727 58.200 0.041 0.000 0.983 252 S CB 0.413 63.633 63.200 0.034 0.000 0.908 252 S HN 0.741 nan 8.310 nan 0.000 0.572 253 N N -0.562 118.163 118.700 0.041 0.000 2.187 253 N HA 0.134 4.875 4.740 0.001 0.000 0.212 253 N C -0.415 175.092 175.510 -0.004 0.000 1.152 253 N CA -0.183 52.892 53.050 0.043 0.000 0.872 253 N CB 0.149 38.681 38.487 0.075 0.000 1.025 253 N HN 0.485 nan 8.380 nan 0.000 0.514 254 K N 0.547 120.945 120.400 -0.003 0.000 2.578 254 K HA 0.639 4.959 4.320 0.001 0.000 0.250 254 K C -1.555 175.038 176.600 -0.010 0.000 0.955 254 K CA -0.754 55.524 56.287 -0.016 0.000 0.825 254 K CB 1.817 34.316 32.500 -0.001 0.000 1.151 254 K HN 0.092 nan 8.250 nan 0.000 0.432 255 V N 1.754 121.649 119.914 -0.032 0.000 2.876 255 V HA 0.889 5.009 4.120 0.001 0.000 0.312 255 V C -0.568 175.527 176.094 0.000 0.000 1.085 255 V CA 0.226 62.517 62.300 -0.015 0.000 0.945 255 V CB 2.338 34.132 31.823 -0.047 0.000 1.017 255 V HN 1.293 nan 8.190 nan 0.000 0.428 256 T N 4.348 118.925 114.554 0.037 0.000 2.881 256 T HA 0.725 5.075 4.350 0.001 0.000 0.290 256 T C -0.811 173.947 174.700 0.096 0.000 1.000 256 T CA -0.493 61.650 62.100 0.072 0.000 0.978 256 T CB 1.234 70.144 68.868 0.071 0.000 0.997 256 T HN 0.557 nan 8.240 nan 0.000 0.443 257 I N 2.473 123.132 120.570 0.148 0.000 2.441 257 I HA 0.476 4.647 4.170 0.001 0.000 0.295 257 I C -0.051 176.232 176.117 0.277 0.000 0.994 257 I CA -0.812 60.590 61.300 0.171 0.000 1.144 257 I CB 2.236 40.300 38.000 0.107 0.000 1.314 257 I HN 0.670 nan 8.210 nan 0.000 0.445 258 T N 5.793 120.492 114.554 0.242 0.000 2.815 258 T HA 0.397 4.747 4.350 0.001 0.000 0.289 258 T C -0.935 173.991 174.700 0.376 0.000 1.000 258 T CA -0.306 61.955 62.100 0.268 0.000 0.958 258 T CB 0.817 69.785 68.868 0.167 0.000 0.944 258 T HN 0.261 nan 8.240 nan 0.000 0.442 259 F N 3.483 123.591 119.950 0.262 0.000 2.434 259 F HA 0.499 5.026 4.527 0.000 0.000 0.355 259 F C -0.301 175.608 175.800 0.181 0.000 1.115 259 F CA -0.762 57.404 58.000 0.275 0.000 1.010 259 F CB 0.901 40.226 39.000 0.542 0.000 1.234 259 F HN 0.372 nan 8.300 nan 0.000 0.439 260 T N 4.339 118.793 114.554 -0.166 0.000 2.794 260 T HA 0.571 4.921 4.350 0.001 0.000 0.280 260 T C 0.159 174.599 174.700 -0.435 0.000 0.987 260 T CA -0.448 61.500 62.100 -0.254 0.000 0.993 260 T CB 1.341 70.164 68.868 -0.075 0.000 0.939 260 T HN 0.668 nan 8.240 nan 0.000 0.449 261 T N -1.019 113.319 114.554 -0.360 0.000 2.905 261 T HA 0.904 5.254 4.350 0.001 0.000 0.283 261 T C -0.374 174.301 174.700 -0.042 0.000 1.031 261 T CA -0.440 61.535 62.100 -0.208 0.000 1.002 261 T CB 1.453 70.259 68.868 -0.102 0.000 1.200 261 T HN 0.673 nan 8.240 nan 0.000 0.560 262 D N -1.583 118.846 120.400 0.048 0.000 2.652 262 D HA 0.679 5.319 4.640 0.001 0.000 0.285 262 D C -0.354 175.996 176.300 0.083 0.000 1.173 262 D CA -0.388 53.645 54.000 0.054 0.000 0.981 262 D CB 0.347 41.180 40.800 0.054 0.000 1.440 262 D HN 1.110 nan 8.370 nan 0.000 0.485 263 E N -0.487 119.753 120.200 0.067 0.000 2.220 263 E HA 0.511 4.861 4.350 0.001 0.000 0.272 263 E C 0.325 176.961 176.600 0.059 0.000 1.099 263 E CA 0.421 56.857 56.400 0.059 0.000 0.907 263 E CB 0.305 30.035 29.700 0.050 0.000 1.022 263 E HN 0.658 nan 8.360 nan 0.000 0.428 264 S N 0.652 116.384 115.700 0.054 0.000 2.583 264 S HA 0.382 4.852 4.470 0.001 0.000 0.264 264 S C 1.765 176.342 174.600 -0.038 0.000 1.008 264 S CA 0.336 58.570 58.200 0.056 0.000 1.435 264 S CB 0.302 63.617 63.200 0.193 0.000 1.236 264 S HN 1.635 nan 8.310 nan 0.000 0.669 265 G N 3.601 112.355 108.800 -0.076 0.000 3.133 265 G HA2 -0.423 3.537 3.960 0.001 0.000 0.357 265 G HA3 -0.423 3.537 3.960 0.001 0.000 0.357 265 G C 0.066 174.802 174.900 -0.273 0.000 1.229 265 G CA 0.885 45.889 45.100 -0.160 0.000 1.018 265 G HN 0.587 nan 8.290 nan 0.000 0.635 266 N N 2.514 121.046 118.700 -0.280 0.000 2.374 266 N HA 0.139 4.880 4.740 0.001 0.000 0.298 266 N C -0.713 174.464 175.510 -0.554 0.000 1.273 266 N CA 0.235 53.081 53.050 -0.340 0.000 1.093 266 N CB -0.229 38.092 38.487 -0.277 0.000 1.486 266 N HN 0.464 nan 8.380 nan 0.000 0.488 267 H N 0.185 119.120 119.070 -0.224 0.000 3.240 267 H HA 0.064 4.620 4.556 0.000 0.000 0.329 267 H C 0.673 175.960 175.328 -0.069 0.000 1.024 267 H CA -0.516 55.461 56.048 -0.118 0.000 1.487 267 H CB 1.153 30.881 29.762 -0.058 0.000 1.909 267 H HN 0.203 nan 8.280 nan 0.000 0.465 268 T N 1.656 116.300 114.554 0.150 0.000 2.778 268 T HA -0.019 4.331 4.350 0.001 0.000 0.269 268 T C 1.263 176.113 174.700 0.249 0.000 1.050 268 T CA 1.446 63.593 62.100 0.078 0.000 1.137 268 T CB -0.002 68.851 68.868 -0.025 0.000 0.860 268 T HN 0.970 nan 8.240 nan 0.000 0.468 269 G N 0.952 110.000 108.800 0.413 0.000 2.482 269 G HA2 -0.066 3.894 3.960 0.001 0.000 0.214 269 G HA3 -0.066 3.894 3.960 0.001 0.000 0.214 269 G C -0.794 174.158 174.900 0.086 0.000 1.271 269 G CA -0.300 44.928 45.100 0.212 0.000 0.944 269 G HN 0.602 nan 8.290 nan 0.000 0.568 270 W N -0.910 120.302 121.300 -0.146 0.000 3.040 270 W HA 0.854 5.514 4.660 0.000 0.000 0.344 270 W C -0.660 175.453 176.519 -0.677 0.000 1.201 270 W CA -0.861 56.321 57.345 -0.271 0.000 1.119 270 W CB 1.683 30.981 29.460 -0.271 0.000 1.478 270 W HN 0.970 nan 8.180 nan 0.000 0.586 271 K N 1.598 121.934 120.400 -0.106 0.000 2.619 271 K HA 0.478 4.798 4.320 0.001 0.000 0.251 271 K C -1.933 174.673 176.600 0.009 0.000 0.987 271 K CA -0.446 55.649 56.287 -0.320 0.000 0.844 271 K CB 1.891 33.926 32.500 -0.776 0.000 1.237 271 K HN 0.573 nan 8.250 nan 0.000 0.447 272 I N 3.301 123.859 120.570 -0.021 0.000 2.412 272 I HA 0.236 4.407 4.170 0.001 0.000 0.296 272 I C -0.469 175.504 176.117 -0.240 0.000 0.987 272 I CA -0.991 60.160 61.300 -0.248 0.000 1.180 272 I CB 1.391 39.116 38.000 -0.459 0.000 1.340 272 I HN 0.583 nan 8.210 nan 0.000 0.455 273 H N 7.306 126.112 119.070 -0.439 0.000 2.673 273 H HA 0.262 4.818 4.556 0.001 0.000 0.293 273 H C -1.254 173.765 175.328 -0.515 0.000 1.065 273 H CA -0.758 54.862 56.048 -0.712 0.000 1.236 273 H CB 0.362 29.634 29.762 -0.817 0.000 1.389 273 H HN 0.449 nan 8.280 nan 0.000 0.481 274 Y N 2.763 122.959 120.300 -0.175 0.000 2.316 274 Y HA 0.594 5.144 4.550 0.000 0.000 0.324 274 Y C -0.319 175.563 175.900 -0.031 0.000 1.267 274 Y CA -0.539 57.469 58.100 -0.153 0.000 1.311 274 Y CB 0.907 39.237 38.460 -0.217 0.000 1.267 274 Y HN 0.527 nan 8.280 nan 0.000 0.516 275 T N -0.551 114.090 114.554 0.146 0.000 2.802 275 T HA 0.744 5.095 4.350 0.001 0.000 0.311 275 T C -1.010 173.783 174.700 0.154 0.000 1.405 275 T CA -0.453 61.693 62.100 0.076 0.000 1.016 275 T CB 1.027 69.848 68.868 -0.079 0.000 1.352 275 T HN 1.323 nan 8.240 nan 0.000 0.498 276 S N -0.133 115.665 115.700 0.164 0.000 2.579 276 S HA 0.887 5.357 4.470 0.001 0.000 0.272 276 S C -1.016 173.702 174.600 0.198 0.000 1.141 276 S CA -0.859 57.461 58.200 0.200 0.000 0.843 276 S CB 1.873 65.249 63.200 0.292 0.000 1.122 276 S HN 1.046 nan 8.310 nan 0.000 0.468 277 T N 0.980 115.619 114.554 0.141 0.000 2.864 277 T HA 0.824 5.174 4.350 0.001 0.000 0.299 277 T C 0.459 175.091 174.700 -0.113 0.000 1.166 277 T CA -0.209 61.903 62.100 0.020 0.000 1.007 277 T CB 1.386 70.246 68.868 -0.012 0.000 1.219 277 T HN 1.202 nan 8.240 nan 0.000 0.506 278 A N 0.000 122.656 122.820 -0.273 0.000 2.254 278 A HA 0.000 4.320 4.320 0.001 0.000 0.244 278 A CA 0.000 51.812 52.037 -0.374 0.000 0.836 278 A CB 0.000 18.826 19.000 -0.289 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486