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_A 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 -0.044 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 -0.596 176.667 177.300 -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 0.162 0.000 0.961 7 V N 4.904 124.812 119.914 -0.010 0.000 2.357 7 V HA 0.585 4.703 4.120 -0.004 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 0.119 31.956 31.823 0.023 0.000 0.991 7 V HN 0.715 nan 8.190 nan 0.000 0.437 8 F N 2.568 122.470 119.950 -0.079 0.000 2.746 8 F HA 0.898 5.423 4.527 -0.004 0.000 0.311 8 F C -0.302 175.058 175.800 -0.734 0.000 1.135 8 F CA -0.312 57.431 58.000 -0.427 0.000 0.954 8 F CB 0.964 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 1.123 109.151 108.800 -1.286 0.000 2.554 9 G HA2 0.647 4.604 3.960 -0.004 0.000 0.306 9 G HA3 0.647 4.604 3.960 -0.004 0.000 0.306 9 G C -2.425 172.126 174.900 -0.582 0.000 1.320 9 G CA -1.087 43.554 45.100 -0.765 0.000 0.800 9 G HN 0.986 nan 8.290 nan 0.000 0.481 10 R N -0.618 119.686 120.500 -0.326 0.000 2.686 10 R HA 0.756 5.093 4.340 -0.004 0.000 0.283 10 R C -1.574 174.449 176.300 -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 0.468 nan 8.270 nan 0.000 0.457 11 L N 4.358 125.192 121.223 -0.648 0.000 2.381 11 L HA 0.727 5.064 4.340 -0.004 0.000 0.268 11 L C -0.585 175.823 176.870 -0.770 0.000 0.997 11 L CA -1.209 53.180 54.840 -0.752 0.000 0.818 11 L CB 2.024 43.401 42.059 -1.137 0.000 1.310 11 L HN 0.561 nan 8.230 nan 0.000 0.416 12 V N -1.489 117.988 119.914 -0.729 0.000 3.159 12 V HA 0.697 4.815 4.120 -0.004 0.000 0.308 12 V C 0.017 175.530 176.094 -0.968 0.000 1.190 12 V CA -0.820 60.805 62.300 -1.126 0.000 1.037 12 V CB 1.697 33.041 31.823 -0.797 0.000 1.060 12 V HN 0.831 nan 8.190 nan 0.000 0.437 13 S N 0.951 115.862 115.700 -1.315 0.000 2.593 13 S HA 0.522 4.990 4.470 -0.004 0.000 0.269 13 S C -2.661 171.724 174.600 -0.360 0.000 1.334 13 S CA -0.950 56.714 58.200 -0.894 0.000 1.015 13 S CB 0.126 62.819 63.200 -0.844 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 0.983 178.300 177.300 0.027 0.000 1.183 14 P CA 1.445 64.502 63.100 -0.071 0.000 0.761 14 P CB -0.055 31.625 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 3.646 3.960 -0.004 0.000 0.252 15 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.252 15 G C 0.134 175.062 174.900 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 2.187 122.089 119.950 -0.081 0.000 2.602 16 F HA 0.404 4.928 4.527 -0.004 0.000 0.367 16 F C 0.057 175.817 175.800 -0.068 0.000 1.126 16 F CA -0.788 57.158 58.000 -0.090 0.000 1.321 16 F CB 0.833 39.726 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 0.295 62.592 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 0.052 4.400 4.350 -0.004 0.000 0.254 18 E C 0.594 177.175 176.600 -0.033 0.000 1.241 18 E CA -0.151 56.181 56.400 -0.114 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 0.532 120.913 120.400 -0.031 0.000 2.326 19 K HA 0.120 4.438 4.320 -0.004 0.000 0.275 19 K C -0.230 176.382 176.600 0.020 0.000 1.018 19 K CA -0.296 55.964 56.287 -0.044 0.000 0.962 19 K CB 0.019 32.455 32.500 -0.106 0.000 0.953 19 K HN 0.379 nan 8.250 nan 0.000 0.475 20 Y N 0.090 120.456 120.300 0.109 0.000 2.316 20 Y HA 0.530 5.077 4.550 -0.004 0.000 0.324 20 Y C 0.904 176.886 175.900 0.135 0.000 1.267 20 Y CA -0.678 57.489 58.100 0.112 0.000 1.311 20 Y CB 0.685 39.230 38.460 0.141 0.000 1.267 20 Y HN 0.710 nan 8.280 nan 0.000 0.516 21 G N 1.065 110.054 108.800 0.315 0.000 3.372 21 G HA2 0.279 4.236 3.960 -0.004 0.000 0.178 21 G HA3 0.279 4.236 3.960 -0.004 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 -1.498 117.370 118.700 0.280 0.000 2.300 22 N HA 0.030 4.767 4.740 -0.004 0.000 0.231 22 N C 0.221 175.895 175.510 0.272 0.000 1.406 22 N CA 0.182 53.365 53.050 0.222 0.000 1.064 22 N CB -0.563 38.088 38.487 0.273 0.000 1.280 22 N HN 0.644 nan 8.380 nan 0.000 0.547 23 H N -1.139 118.016 119.070 0.142 0.000 3.058 23 H HA 0.283 4.838 4.556 -0.002 0.000 0.266 23 H C -0.543 174.839 175.328 0.091 0.000 1.135 23 H CA -0.184 55.943 56.048 0.132 0.000 1.174 23 H CB 0.606 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 4.693 4.340 -0.004 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 2.303 30.863 28.738 -0.296 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 5.205 4.640 -0.004 0.000 0.247 25 D C -0.869 175.423 176.300 -0.014 0.000 0.990 25 D CA -0.268 53.733 54.000 0.001 0.000 0.931 25 D CB 1.288 42.104 40.800 0.028 0.000 1.195 25 D HN 0.435 nan 8.370 nan 0.000 0.477 26 R N 0.013 120.520 120.500 0.011 0.000 2.740 26 R HA 0.736 5.073 4.340 -0.004 0.000 0.273 26 R C -1.181 174.965 176.300 -0.257 0.000 0.998 26 R CA -0.918 55.045 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 0.373 115.770 115.700 -0.505 0.000 2.541 27 S HA 0.652 5.119 4.470 -0.004 0.000 0.271 27 S C -1.464 172.925 174.600 -0.351 0.000 1.133 27 S CA -0.895 57.173 58.200 -0.219 0.000 0.876 27 S CB 1.779 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 0.907 122.216 121.300 0.015 0.000 2.998 28 W HA 0.458 5.116 4.660 -0.004 0.000 0.335 28 W C -1.118 175.364 176.519 -0.061 0.000 1.110 28 W CA -0.776 56.551 57.345 -0.029 0.000 1.230 28 W CB 2.567 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 4.316 118.952 114.554 0.138 0.000 2.842 29 T HA 0.475 4.822 4.350 -0.004 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 3.100 124.263 121.223 -0.099 0.000 2.307 30 L HA 0.634 4.972 4.340 -0.004 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 1.231 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 1.975 116.499 114.554 -0.049 0.000 2.881 31 T HA 0.632 4.979 4.350 -0.004 0.000 0.291 31 T C -0.242 174.479 174.700 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 70.682 68.868 0.014 0.000 0.970 31 T HN 0.690 nan 8.240 nan 0.000 0.438 32 A N 4.674 127.535 122.820 0.068 0.000 2.281 32 A HA 0.931 5.248 4.320 -0.004 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 -2.584 174.925 177.300 0.350 0.000 1.246 33 P CA -1.194 62.023 63.100 0.195 0.000 0.795 33 P CB -0.220 31.566 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 64.708 63.100 0.169 0.000 0.761 34 P CB -0.075 31.693 31.700 0.114 0.000 0.795 35 G N 1.001 109.815 108.800 0.022 0.000 2.195 35 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.224 35 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.224 35 G C -0.187 174.427 174.900 -0.477 0.000 0.990 35 G CA -0.551 44.399 45.100 -0.250 0.000 0.639 35 G HN 0.409 nan 8.290 nan 0.000 0.514 36 F N 0.656 120.639 119.950 0.054 0.000 2.598 36 F HA 0.848 5.372 4.527 -0.004 0.000 0.327 36 F C 0.653 176.498 175.800 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 0.646 121.327 120.500 0.302 0.000 2.912 37 R HA 0.901 5.239 4.340 -0.004 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 1.360 122.715 121.223 0.219 0.000 2.334 38 L HA 0.614 4.951 4.340 -0.004 0.000 0.276 38 L C -0.107 176.892 176.870 0.216 0.000 1.014 38 L CA -1.064 53.903 54.840 0.212 0.000 0.815 38 L CB 1.816 43.954 42.059 0.132 0.000 1.268 38 L HN 0.716 nan 8.230 nan 0.000 0.428 39 R N 3.286 123.907 120.500 0.202 0.000 2.637 39 R HA 0.869 5.206 4.340 -0.004 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 0.059 0.000 0.901 39 R CB 2.261 32.583 30.300 0.036 0.000 1.160 39 R HN 0.627 nan 8.270 nan 0.000 0.457 40 L N 3.052 124.292 121.223 0.030 0.000 2.409 40 L HA 0.673 5.010 4.340 -0.004 0.000 0.262 40 L C -1.813 175.099 176.870 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 0.719 120.983 120.300 -0.060 0.000 2.581 41 Y HA 0.668 5.215 4.550 -0.004 0.000 0.337 41 Y C -1.836 174.039 175.900 -0.042 0.000 1.108 41 Y CA -1.469 56.667 58.100 0.059 0.000 1.033 41 Y CB 0.885 39.396 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 4.998 4.527 -0.004 0.000 0.342 42 F C 1.260 177.279 175.800 0.365 0.000 1.113 42 F CA -0.281 57.890 58.000 0.285 0.000 1.059 42 F CB 2.326 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 -2.094 112.786 114.554 0.545 0.000 3.031 43 T HA 0.066 4.413 4.350 -0.004 0.000 0.254 43 T C 0.062 175.058 174.700 0.494 0.000 1.060 43 T CA 0.701 63.082 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 -0.433 118.890 119.070 0.421 0.000 2.759 44 H HA 0.588 5.142 4.556 -0.004 0.000 0.354 44 H C -2.229 173.402 175.328 0.505 0.000 1.074 44 H CA -1.701 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 5.485 125.343 119.950 -0.153 0.000 2.787 45 F HA 0.333 4.858 4.527 -0.003 0.000 0.340 45 F C -1.699 174.019 175.800 -0.137 0.000 1.232 45 F CA -0.452 57.495 58.000 -0.088 0.000 1.051 45 F CB 1.081 39.983 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 5.107 4.740 -0.004 0.000 0.261 46 N C -2.145 173.332 175.510 -0.055 0.000 1.216 46 N CA -0.141 52.839 53.050 -0.117 0.000 0.784 46 N CB 1.030 39.541 38.487 0.039 0.000 1.327 46 N HN 0.607 nan 8.380 nan 0.000 0.539 47 L N 1.064 122.145 121.223 -0.236 0.000 2.341 47 L HA 0.469 4.806 4.340 -0.004 0.000 0.267 47 L C 0.508 177.017 176.870 -0.602 0.000 1.009 47 L CA -0.917 53.795 54.840 -0.213 0.000 0.819 47 L CB 2.291 44.241 42.059 -0.182 0.000 1.323 47 L HN 0.467 nan 8.230 nan 0.000 0.425 48 E N 1.276 120.911 120.200 -0.943 0.000 2.413 48 E HA 0.132 4.480 4.350 -0.004 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 3.863 124.985 121.223 -0.169 0.000 2.334 49 L HA 0.400 4.737 4.340 -0.004 0.000 0.277 49 L C -0.968 175.936 176.870 0.056 0.000 1.075 49 L CA 0.263 55.094 54.840 -0.015 0.000 0.804 49 L CB 1.293 43.368 42.059 0.026 0.000 1.174 49 L HN 0.616 nan 8.230 nan 0.000 0.438 50 S N 2.947 118.679 115.700 0.054 0.000 2.535 50 S HA 0.345 4.812 4.470 -0.004 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 4.801 4.550 -0.004 0.000 0.338 51 Y C 1.845 177.678 175.900 -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 38.329 38.460 -0.088 0.000 1.224 51 Y HN 1.600 nan 8.280 nan 0.000 0.554 52 R N 1.668 121.964 120.500 -0.341 0.000 3.863 52 R HA -0.232 4.105 4.340 -0.004 0.000 0.313 52 R C 0.733 176.952 176.300 -0.135 0.000 1.202 52 R CA 0.755 56.708 56.100 -0.244 0.000 0.852 52 R CB -3.288 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 -0.987 117.562 118.600 -0.085 0.000 4.028 53 c HA -0.173 4.394 4.570 -0.004 0.000 0.300 53 c C 1.754 175.894 174.090 0.083 0.000 1.399 53 c CA 0.882 57.220 56.329 0.015 0.000 2.051 53 c CB -2.016 40.514 42.510 0.033 0.000 1.318 53 c HN 0.904 nan 8.230 nan 0.000 0.696 54 E N -1.187 118.996 120.200 -0.029 0.000 2.299 54 E HA -0.068 4.280 4.350 -0.004 0.000 0.193 54 E C 1.488 178.209 176.600 0.202 0.000 0.998 54 E CA 0.964 57.368 56.400 0.007 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 0.126 120.542 120.300 0.193 0.000 2.230 55 Y HA 0.026 4.575 4.550 -0.002 0.000 0.294 55 Y C 0.476 176.415 175.900 0.065 0.000 1.120 55 Y CA -0.164 58.023 58.100 0.144 0.000 1.129 55 Y CB 0.547 39.063 38.460 0.093 0.000 1.040 55 Y HN -0.088 nan 8.280 nan 0.000 0.519 56 D N -0.498 120.016 120.400 0.190 0.000 2.646 56 D HA 0.384 5.022 4.640 -0.004 0.000 0.245 56 D C -1.119 175.179 176.300 -0.004 0.000 1.099 56 D CA -0.213 53.736 54.000 -0.085 0.000 0.849 56 D CB 1.974 42.770 40.800 -0.008 0.000 1.448 56 D HN 0.026 nan 8.370 nan 0.000 0.489 57 F N -0.703 119.153 119.950 -0.157 0.000 2.773 57 F HA 0.702 5.227 4.527 -0.003 0.000 0.314 57 F C -2.082 173.674 175.800 -0.074 0.000 1.160 57 F CA -1.131 56.825 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 0.071 nan 8.300 nan 0.000 0.457 58 V N 2.075 122.223 119.914 0.389 0.000 2.443 58 V HA 0.485 4.603 4.120 -0.004 0.000 0.293 58 V C -0.738 175.490 176.094 0.223 0.000 1.021 58 V CA -0.780 61.679 62.300 0.264 0.000 0.848 58 V CB 1.608 33.451 31.823 0.032 0.000 0.998 58 V HN 0.817 nan 8.190 nan 0.000 0.424 59 K N 5.082 125.637 120.400 0.258 0.000 2.244 59 K HA 0.707 5.025 4.320 -0.004 0.000 0.260 59 K C -1.452 175.167 176.600 0.031 0.000 0.951 59 K CA -0.682 55.637 56.287 0.053 0.000 0.826 59 K CB 1.569 34.048 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 4.782 4.340 -0.004 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 1.782 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 0.616 4.964 4.350 -0.004 0.000 0.297 61 T C -0.469 174.245 174.700 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 5.172 4.470 -0.004 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 63.853 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 -0.373 3.585 3.960 -0.004 0.000 0.298 63 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.298 63 G C 0.986 175.890 174.900 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 -0.768 113.789 114.554 0.004 0.000 3.081 64 T HA 0.348 4.696 4.350 -0.004 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 1.697 122.098 120.400 0.001 0.000 2.350 65 K HA 0.384 4.702 4.320 -0.004 0.000 0.279 65 K C -0.866 175.733 176.600 -0.002 0.000 1.027 65 K CA -0.330 55.958 56.287 0.001 0.000 0.969 65 K CB 1.406 33.913 32.500 0.011 0.000 0.954 65 K HN 0.015 nan 8.250 nan 0.000 0.474 66 V N 6.147 126.053 119.914 -0.012 0.000 2.304 66 V HA 0.055 4.173 4.120 -0.004 0.000 0.269 66 V C 1.300 177.391 176.094 -0.004 0.000 1.036 66 V CA -0.222 62.064 62.300 -0.023 0.000 0.840 66 V CB 0.499 32.289 31.823 -0.054 0.000 1.036 66 V HN 0.721 nan 8.190 nan 0.000 0.466 67 L N 3.564 124.799 121.223 0.019 0.000 2.072 67 L HA 0.299 4.636 4.340 -0.004 0.000 0.205 67 L C 1.026 177.938 176.870 0.070 0.000 1.079 67 L CA 1.374 56.252 54.840 0.063 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 0.615 4.933 4.320 -0.004 0.000 0.294 68 A C -0.885 176.640 177.584 -0.099 0.000 1.055 68 A CA -0.443 51.585 52.037 -0.016 0.000 0.683 68 A CB 1.145 20.177 19.000 0.054 0.000 1.278 68 A HN -0.104 nan 8.150 nan 0.000 0.412 69 T N 2.136 116.620 114.554 -0.117 0.000 2.847 69 T HA 0.599 4.946 4.350 -0.004 0.000 0.291 69 T C -0.573 174.056 174.700 -0.119 0.000 0.998 69 T CA -0.122 61.884 62.100 -0.157 0.000 0.967 69 T CB 0.236 68.970 68.868 -0.224 0.000 0.954 69 T HN 0.494 nan 8.240 nan 0.000 0.441 70 L N 3.180 124.351 121.223 -0.087 0.000 2.330 70 L HA 0.948 5.285 4.340 -0.004 0.000 0.271 70 L C 0.168 177.122 176.870 0.140 0.000 1.013 70 L CA -0.905 53.869 54.840 -0.110 0.000 0.816 70 L CB 1.748 43.525 42.059 -0.469 0.000 1.287 70 L HN 0.929 nan 8.230 nan 0.000 0.435 71 c N -0.144 118.556 118.600 0.168 0.000 3.176 71 c HA 0.845 5.412 4.570 -0.004 0.000 0.343 71 c C 0.146 174.374 174.090 0.231 0.000 1.332 71 c CA -0.078 56.415 56.329 0.274 0.000 1.200 71 c CB 0.720 43.313 42.510 0.139 0.000 1.440 71 c HN 1.487 nan 8.230 nan 0.000 0.458 72 G N 1.183 110.062 108.800 0.132 0.000 2.568 72 G HA2 0.245 4.203 3.960 -0.004 0.000 0.222 72 G HA3 0.245 4.203 3.960 -0.004 0.000 0.222 72 G C -0.138 174.857 174.900 0.157 0.000 1.321 72 G CA 1.520 46.669 45.100 0.080 0.000 0.893 72 G HN 2.116 nan 8.290 nan 0.000 0.569 73 Q N -0.651 119.235 119.800 0.144 0.000 2.360 73 Q HA 0.349 4.687 4.340 -0.004 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 0.072 120.328 120.200 0.093 0.000 2.278 74 E HA 0.479 4.826 4.350 -0.004 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 1.547 117.255 115.700 0.015 0.000 2.550 75 S HA 0.093 4.560 4.470 -0.004 0.000 0.285 75 S C 0.404 175.006 174.600 0.002 0.000 1.326 75 S CA 0.604 58.802 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 -0.760 113.787 114.554 -0.011 0.000 2.551 76 T HA 0.387 4.734 4.350 -0.004 0.000 0.249 76 T C 0.269 174.955 174.700 -0.023 0.000 0.851 76 T CA -0.651 61.444 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 4.685 4.640 -0.004 0.000 0.204 77 D C 1.567 177.823 176.300 -0.073 0.000 0.964 77 D CA 1.507 55.488 54.000 -0.032 0.000 0.846 77 D CB 0.094 40.889 40.800 -0.008 0.000 0.962 77 D HN 0.649 nan 8.370 nan 0.000 0.490 78 T N -0.788 113.690 114.554 -0.127 0.000 3.058 78 T HA 0.093 4.441 4.350 -0.004 0.000 0.278 78 T C -0.263 174.300 174.700 -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 -0.206 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 4.935 4.350 -0.004 0.000 0.267 79 E C -0.717 175.840 176.600 -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 1.241 121.698 120.500 -0.071 0.000 2.589 80 R HA 0.849 5.186 4.340 -0.004 0.000 0.293 80 R C -1.319 174.920 176.300 -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 4.902 127.655 122.820 -0.112 0.000 2.355 81 A HA 0.484 4.802 4.320 -0.004 0.000 0.317 81 A C -2.189 175.242 177.584 -0.256 0.000 1.094 81 A CA -1.835 50.070 52.037 -0.220 0.000 0.764 81 A CB 1.623 20.584 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 2.362 65.330 63.100 -0.219 0.000 0.865 82 P CB 0.112 31.385 31.700 -0.712 0.000 0.789 83 G N -0.538 108.244 108.800 -0.028 0.000 2.583 83 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.292 83 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.292 83 G C 0.490 175.461 174.900 0.118 0.000 1.203 83 G CA 0.494 45.625 45.100 0.051 0.000 0.987 83 G HN 0.304 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 4.924 4.740 -0.004 0.000 0.227 84 N C -0.360 175.195 175.510 0.075 0.000 1.151 84 N CA 0.098 53.215 53.050 0.112 0.000 0.865 84 N CB 0.309 38.833 38.487 0.062 0.000 1.066 84 N HN 0.470 nan 8.380 nan 0.000 0.515 85 D N 1.082 121.514 120.400 0.052 0.000 2.378 85 D HA 0.085 4.722 4.640 -0.004 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 0.827 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 1.242 115.593 114.554 -0.338 0.000 2.807 86 T HA 0.486 4.834 4.350 -0.004 0.000 0.279 86 T C -0.546 173.774 174.700 -0.633 0.000 0.993 86 T CA -0.493 61.433 62.100 -0.290 0.000 0.970 86 T CB 0.359 69.053 68.868 -0.290 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 5.111 4.527 -0.004 0.000 0.336 87 F C -0.438 175.169 175.800 -0.323 0.000 1.114 87 F CA -1.163 56.724 58.000 -0.188 0.000 0.987 87 F CB 1.054 40.030 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 0.482 5.029 4.550 -0.004 0.000 0.339 88 Y C 0.421 176.389 175.900 0.115 0.000 1.033 88 Y CA -1.225 56.953 58.100 0.129 0.000 1.094 88 Y CB 1.769 40.276 38.460 0.079 0.000 1.210 88 Y HN 0.616 nan 8.280 nan 0.000 0.456 89 S N 2.685 118.534 115.700 0.248 0.000 2.614 89 S HA 0.563 5.030 4.470 -0.004 0.000 0.265 89 S C -0.696 173.988 174.600 0.140 0.000 1.303 89 S CA -0.807 57.488 58.200 0.158 0.000 1.000 89 S CB 0.494 63.763 63.200 0.115 0.000 0.935 89 S HN 0.610 nan 8.310 nan 0.000 0.551 90 L N 2.412 123.692 121.223 0.095 0.000 2.277 90 L HA 0.659 4.997 4.340 -0.004 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 42.224 42.059 0.050 0.000 1.215 90 L HN 1.254 nan 8.230 nan 0.000 0.425 91 G N 4.377 113.212 108.800 0.059 0.000 2.655 91 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.680 91 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.680 91 G C -2.661 172.287 174.900 0.081 0.000 1.302 91 G CA -0.696 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 0.277 nan 4.420 nan 0.000 0.255 92 P C 0.164 177.511 177.300 0.079 0.000 1.427 92 P CA 0.922 64.087 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 0.295 116.031 115.700 0.060 0.000 2.547 93 S HA 0.665 5.132 4.470 -0.004 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 1.167 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 3.631 124.851 121.223 -0.004 0.000 2.431 94 L HA 0.724 5.062 4.340 -0.004 0.000 0.266 94 L C -1.128 175.730 176.870 -0.020 0.000 0.978 94 L CA -0.272 54.560 54.840 -0.013 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 3.638 124.044 120.400 0.010 0.000 2.426 95 K HA 0.780 5.098 4.320 -0.004 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 1.812 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 4.555 4.120 -0.004 0.000 0.295 96 V C -0.496 175.856 176.094 0.430 0.000 1.029 96 V CA -0.628 61.813 62.300 0.234 0.000 0.874 96 V CB 1.797 33.708 31.823 0.147 0.000 0.985 96 V HN 0.857 nan 8.190 nan 0.000 0.438 97 T N 5.262 120.030 114.554 0.357 0.000 2.848 97 T HA 0.572 4.919 4.350 -0.004 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 5.176 4.527 -0.005 0.000 0.336 98 F C -0.489 175.229 175.800 -0.137 0.000 1.123 98 F CA -0.692 57.361 58.000 0.088 0.000 0.964 98 F CB 1.027 40.206 39.000 0.299 0.000 1.136 98 F HN 0.680 nan 8.300 nan 0.000 0.447 99 H N 2.926 121.084 119.070 -1.520 0.000 2.747 99 H HA 0.722 5.276 4.556 -0.004 0.000 0.371 99 H C -1.587 172.951 175.328 -1.317 0.000 1.161 99 H CA -0.535 54.728 56.048 -1.308 0.000 1.167 99 H CB 2.074 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 2.882 117.578 115.700 -1.673 0.000 2.566 100 S HA 0.339 4.806 4.470 -0.004 0.000 0.273 100 S C -1.907 172.265 174.600 -0.713 0.000 1.157 100 S CA -0.877 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 0.694 nan 8.310 nan 0.000 0.474 101 D N 2.133 122.361 120.400 -0.287 0.000 2.340 101 D HA 0.368 5.006 4.640 -0.004 0.000 0.240 101 D C 0.044 176.395 176.300 0.085 0.000 1.001 101 D CA -0.323 53.634 54.000 -0.071 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 1.089 120.924 119.950 -0.192 0.000 2.421 108 F HA 0.352 4.876 4.527 -0.005 0.000 0.337 108 F C 1.946 177.677 175.800 -0.114 0.000 1.105 108 F CA -0.154 57.765 58.000 -0.135 0.000 1.049 108 F CB 1.648 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 -0.722 113.982 114.554 0.251 0.000 3.055 109 T HA 0.398 4.745 4.350 -0.004 0.000 0.265 109 T C 1.185 176.177 174.700 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 68.666 68.868 0.378 0.000 0.909 109 T HN 1.098 nan 8.240 nan 0.000 0.501 110 G N 2.028 111.174 108.800 0.577 0.000 2.503 110 G HA2 0.102 4.059 3.960 -0.004 0.000 0.235 110 G HA3 0.102 4.059 3.960 -0.004 0.000 0.235 110 G C -0.519 174.557 174.900 0.292 0.000 1.179 110 G CA -0.202 45.189 45.100 0.485 0.000 0.944 110 G HN 1.259 nan 8.290 nan 0.000 0.580 111 F N -0.676 119.319 119.950 0.076 0.000 2.713 111 F HA 0.875 5.399 4.527 -0.004 0.000 0.311 111 F C -1.103 174.484 175.800 -0.355 0.000 1.141 111 F CA -0.521 57.479 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 1.752 121.869 120.200 -0.139 0.000 2.263 112 E HA 0.745 5.093 4.350 -0.004 0.000 0.268 112 E C -1.752 174.847 176.600 -0.002 0.000 0.884 112 E CA -1.001 55.094 56.400 -0.509 0.000 0.766 112 E CB 2.032 31.369 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 5.142 4.320 -0.004 0.000 0.299 113 A C -1.673 175.468 177.584 -0.738 0.000 1.098 113 A CA -0.573 51.185 52.037 -0.466 0.000 0.737 113 A CB 0.865 19.381 19.000 -0.806 0.000 1.312 113 A HN 0.493 nan 8.150 nan 0.000 0.414 114 F N 0.121 119.675 119.950 -0.660 0.000 2.576 114 F HA 0.659 5.184 4.527 -0.004 0.000 0.313 114 F C -0.384 175.073 175.800 -0.572 0.000 1.078 114 F CA -0.341 57.292 58.000 -0.613 0.000 0.921 114 F CB 2.114 40.709 39.000 -0.674 0.000 1.232 114 F HN 0.667 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 5.498 4.550 -0.004 0.000 0.347 115 Y C -1.392 174.557 175.900 0.081 0.000 1.019 115 Y CA -1.854 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 0.812 nan 8.280 nan 0.000 0.466 116 A N 1.785 124.765 122.820 0.267 0.000 2.547 116 A HA 0.842 5.160 4.320 -0.004 0.000 0.297 116 A C -1.100 176.648 177.584 0.274 0.000 1.056 116 A CA -0.573 51.610 52.037 0.245 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 1.002 123.963 122.820 0.235 0.000 2.425 117 A HA 0.594 4.911 4.320 -0.004 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 1.376 121.769 120.200 0.322 0.000 2.367 118 E HA 0.395 4.743 4.350 -0.004 0.000 0.273 118 E C -1.286 175.591 176.600 0.462 0.000 0.903 118 E CA -0.742 55.864 56.400 0.344 0.000 0.764 118 E CB 1.514 31.387 29.700 0.289 0.000 1.252 118 E HN 0.661 nan 8.360 nan 0.000 0.446 119 D N 1.411 122.025 120.400 0.357 0.000 2.372 119 D HA 0.178 4.816 4.640 -0.004 0.000 0.243 119 D C -0.923 175.366 176.300 -0.018 0.000 1.121 119 D CA -0.148 53.914 54.000 0.104 0.000 0.898 119 D CB 1.130 41.961 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 4.245 4.120 -0.004 0.000 0.278 120 V C 0.078 176.089 176.094 -0.139 0.000 1.037 120 V CA -0.720 61.507 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 3.928 124.262 120.400 -0.110 0.000 2.455 121 D HA 0.053 4.690 4.640 -0.004 0.000 0.234 121 D C 1.050 177.266 176.300 -0.139 0.000 1.224 121 D CA 0.093 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 1.600 121.702 120.200 -0.163 0.000 2.505 122 E HA -0.045 4.302 4.350 -0.004 0.000 0.197 122 E C 0.506 176.908 176.600 -0.330 0.000 1.111 122 E CA 0.086 56.356 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 4.817 4.570 -0.004 0.000 0.296 123 c C 0.968 174.952 174.090 -0.177 0.000 1.403 123 c CA -0.776 55.404 56.329 -0.248 0.000 1.781 123 c CB -1.208 41.181 42.510 -0.202 0.000 2.464 123 c HN 0.344 nan 8.230 nan 0.000 0.559 133 c N 0.636 119.239 118.600 0.005 0.000 2.335 133 c HA 0.383 4.951 4.570 -0.004 0.000 0.363 133 c C 1.784 175.886 174.090 0.020 0.000 1.198 133 c CA -0.223 56.125 56.329 0.032 0.000 2.279 133 c CB 1.845 44.316 42.510 -0.064 0.000 2.334 133 c HN 0.352 nan 8.230 nan 0.000 0.559 134 D N -0.544 119.888 120.400 0.053 0.000 2.085 134 D HA -0.076 4.561 4.640 -0.004 0.000 0.199 134 D C 1.447 177.813 176.300 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 4.806 4.556 -0.004 0.000 0.303 135 H C -0.160 174.849 175.328 -0.532 0.000 1.201 135 H CA 0.222 55.986 56.048 -0.473 0.000 1.776 135 H CB -0.336 29.076 29.762 -0.583 0.000 1.505 135 H HN 0.038 nan 8.280 nan 0.000 0.631 136 Y N -0.263 120.018 120.300 -0.031 0.000 2.331 136 Y HA 0.327 4.874 4.550 -0.004 0.000 0.338 136 Y C -0.209 175.388 175.900 -0.505 0.000 0.992 136 Y CA -0.868 57.078 58.100 -0.257 0.000 1.121 136 Y CB 1.568 39.899 38.460 -0.215 0.000 1.184 136 Y HN 0.203 nan 8.280 nan 0.000 0.469 137 c N 6.277 124.662 118.600 -0.359 0.000 2.273 137 c HA 0.510 5.078 4.570 -0.004 0.000 0.328 137 c C -0.219 173.533 174.090 -0.563 0.000 1.275 137 c CA -0.304 55.780 56.329 -0.409 0.000 1.704 137 c CB -1.237 41.103 42.510 -0.284 0.000 2.326 137 c HN 0.810 nan 8.230 nan 0.000 0.517 141 L N 2.607 124.040 121.223 0.349 0.000 2.530 141 L HA 0.404 4.742 4.340 -0.004 0.000 0.273 141 L C 1.134 178.076 176.870 0.119 0.000 1.141 141 L CA 1.319 56.275 54.840 0.192 0.000 0.905 141 L CB 0.179 42.438 42.059 0.333 0.000 1.202 141 L HN 1.220 nan 8.230 nan 0.000 0.473 142 G N 2.111 110.646 108.800 -0.441 0.000 2.213 142 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.236 142 G HA3 -0.140 3.817 3.960 -0.004 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 4.819 3.960 -0.004 0.000 0.277 143 G HA3 0.861 4.819 3.960 -0.004 0.000 0.277 143 G C -0.926 173.421 174.900 -0.922 0.000 1.223 143 G CA 0.298 44.978 45.100 -0.699 0.000 0.887 143 G HN 1.835 nan 8.290 nan 0.000 0.485 144 Y N -1.879 118.063 120.300 -0.596 0.000 2.818 144 Y HA 0.771 5.319 4.550 -0.004 0.000 0.341 144 Y C -1.350 174.705 175.900 0.258 0.000 1.283 144 Y CA -1.741 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 -1.513 118.976 120.300 0.314 0.000 2.725 145 Y HA 0.822 5.369 4.550 -0.004 0.000 0.333 145 Y C -1.638 174.396 175.900 0.223 0.000 1.242 145 Y CA -1.890 56.297 58.100 0.144 0.000 1.059 145 Y CB 0.857 39.407 38.460 0.149 0.000 1.306 145 Y HN 0.951 nan 8.280 nan 0.000 0.454 146 c N 1.472 120.200 118.600 0.212 0.000 2.667 146 c HA 0.954 5.522 4.570 -0.004 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 1.469 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 5.311 4.470 -0.004 0.000 0.279 147 S C -0.982 173.780 174.600 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 64.352 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 5.282 4.570 -0.004 0.000 0.341 148 c C 0.743 175.032 174.090 0.332 0.000 1.301 148 c CA -0.934 55.429 56.329 0.058 0.000 1.706 148 c CB 1.359 43.754 42.510 -0.191 0.000 2.178 148 c HN 0.981 nan 8.230 nan 0.000 0.481 149 R N 0.202 120.880 120.500 0.296 0.000 2.652 149 R HA 0.443 4.781 4.340 -0.004 0.000 0.271 149 R C -0.786 175.731 176.300 0.361 0.000 1.129 149 R CA -0.425 55.913 56.100 0.397 0.000 1.200 149 R CB 0.250 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 1.200 121.305 119.914 0.317 0.000 2.529 150 V HA 0.162 4.280 4.120 -0.004 0.000 0.292 150 V C 1.330 177.610 176.094 0.310 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 3.721 112.657 108.800 0.226 0.000 2.218 151 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.216 151 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.216 151 G C -0.273 174.635 174.900 0.013 0.000 0.994 151 G CA -0.167 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 0.252 120.586 120.300 0.057 0.000 2.621 152 Y HA 0.798 5.345 4.550 -0.004 0.000 0.334 152 Y C 0.538 176.445 175.900 0.011 0.000 1.074 152 Y CA -1.066 57.044 58.100 0.017 0.000 1.149 152 Y CB 1.493 39.924 38.460 -0.048 0.000 1.302 152 Y HN 0.487 nan 8.280 nan 0.000 0.501 153 I N 0.122 120.799 120.570 0.180 0.000 2.607 153 I HA 0.490 4.658 4.170 -0.004 0.000 0.290 153 I C -1.524 174.658 176.117 0.107 0.000 1.129 153 I CA -1.216 60.155 61.300 0.118 0.000 1.042 153 I CB 1.710 39.763 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 0.108 4.445 4.340 -0.004 0.000 0.279 154 L C 0.394 177.361 176.870 0.162 0.000 1.227 154 L CA 0.890 55.795 54.840 0.108 0.000 0.900 154 L CB -0.068 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 3.212 122.316 119.070 0.055 0.000 2.548 155 H HA 0.091 4.645 4.556 -0.004 0.000 0.366 155 H C 0.413 175.780 175.328 0.064 0.000 1.433 155 H CA -0.262 55.821 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 0.146 119.766 119.800 -0.301 0.000 2.435 156 Q HA -0.099 4.239 4.340 -0.004 0.000 0.207 156 Q C 1.163 176.980 176.000 -0.304 0.000 0.956 156 Q CA 0.710 56.352 55.803 -0.269 0.000 0.917 156 Q CB 0.065 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 0.448 118.867 118.700 -0.468 0.000 2.521 157 N HA -0.109 4.629 4.740 -0.004 0.000 0.188 157 N C 0.042 175.628 175.510 0.128 0.000 1.146 157 N CA 0.355 53.317 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 -1.755 118.703 120.400 0.098 0.000 3.529 158 K HA -0.267 4.050 4.320 -0.004 0.000 0.313 158 K C -0.214 176.450 176.600 0.106 0.000 1.316 158 K CA 1.779 58.145 56.287 0.133 0.000 0.988 158 K CB -1.965 30.612 32.500 0.127 0.000 1.252 158 K HN 0.578 nan 8.250 nan 0.000 0.438 159 H N -1.258 117.862 119.070 0.084 0.000 3.067 159 H HA 0.164 4.718 4.556 -0.004 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 0.715 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 1.007 115.702 114.554 0.236 0.000 2.909 160 T HA 0.256 4.604 4.350 -0.004 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 0.872 69.872 68.868 0.220 0.000 0.975 160 T HN 0.260 nan 8.240 nan 0.000 0.509 161 c N 3.888 122.480 118.600 -0.013 0.000 2.203 161 c HA 0.445 5.013 4.570 -0.004 0.000 0.325 161 c C 0.992 175.146 174.090 0.107 0.000 1.156 161 c CA -0.871 55.391 56.329 -0.112 0.000 1.597 161 c CB -1.119 40.934 42.510 -0.762 0.000 2.148 161 c HN 0.877 nan 8.230 nan 0.000 0.472 162 S N 2.226 117.995 115.700 0.115 0.000 2.565 162 S HA 0.541 5.009 4.470 -0.004 0.000 0.276 162 S C 0.493 175.186 174.600 0.155 0.000 1.326 162 S CA -0.435 57.820 58.200 0.093 0.000 1.045 162 S CB 0.848 64.041 63.200 -0.012 0.000 0.918 162 S HN 0.911 nan 8.310 nan 0.000 0.505 163 A N 2.441 125.287 122.820 0.045 0.000 2.286 163 A HA 0.593 4.911 4.320 -0.004 0.000 0.286 163 A C -0.226 177.271 177.584 -0.144 0.000 1.097 163 A CA -0.622 51.282 52.037 -0.221 0.000 0.821 163 A CB 0.128 18.974 19.000 -0.255 0.000 1.076 163 A HN 0.839 nan 8.150 nan 0.000 0.490 164 L N 1.864 122.970 121.223 -0.195 0.000 2.494 164 L HA 0.230 4.567 4.340 -0.004 0.000 0.251 164 L C -0.378 176.424 176.870 -0.114 0.000 1.119 164 L CA -0.401 54.375 54.840 -0.106 0.000 1.026 164 L CB 0.267 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 5.321 4.570 -0.004 0.000 0.313 165 c C 0.256 174.214 174.090 -0.220 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 -0.326 115.282 115.700 -0.153 0.000 2.537 166 S HA 0.801 5.268 4.470 -0.004 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 1.422 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 1.263 110.027 108.800 -0.060 0.000 2.195 167 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.224 167 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.224 167 G C -0.015 174.860 174.900 -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 0.428 120.203 119.800 -0.042 0.000 2.259 168 Q HA 0.619 4.957 4.340 -0.004 0.000 0.246 168 Q C -0.393 175.590 176.000 -0.028 0.000 0.920 168 Q CA -0.392 55.370 55.803 -0.067 0.000 0.895 168 Q CB 1.437 30.148 28.738 -0.045 0.000 1.220 168 Q HN 0.328 nan 8.270 nan 0.000 0.439 169 V N 3.181 122.998 119.914 -0.163 0.000 2.962 169 V HA 0.534 4.652 4.120 -0.004 0.000 0.313 169 V C -1.229 174.691 176.094 -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 0.986 120.936 119.950 0.001 0.000 2.507 170 F HA 0.569 5.094 4.527 -0.004 0.000 0.325 170 F C 1.031 176.813 175.800 -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 -1.493 113.146 114.554 0.142 0.000 2.969 171 T HA 0.290 4.637 4.350 -0.004 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 0.673 nan 8.240 nan 0.000 0.492 172 G N 0.741 109.653 108.800 0.185 0.000 2.630 172 G HA2 0.375 4.333 3.960 -0.004 0.000 0.236 172 G HA3 0.375 4.333 3.960 -0.004 0.000 0.236 172 G C 1.196 176.221 174.900 0.208 0.000 1.248 172 G CA -0.008 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 -0.054 120.502 120.500 0.094 0.000 2.105 173 R HA 0.147 4.485 4.340 -0.004 0.000 0.239 173 R C 1.704 178.124 176.300 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 -2.968 112.721 115.700 -0.018 0.000 2.546 174 S HA 0.753 5.221 4.470 -0.004 0.000 0.274 174 S C -0.073 173.989 174.600 -0.896 0.000 1.121 174 S CA -0.177 57.719 58.200 -0.508 0.000 0.887 174 S CB 2.080 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 0.685 108.382 108.800 -1.838 0.000 2.576 175 G HA2 0.612 4.570 3.960 -0.004 0.000 0.290 175 G HA3 0.612 4.570 3.960 -0.004 0.000 0.290 175 G C -2.013 172.386 174.900 -0.835 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 -0.181 119.522 119.950 -0.411 0.000 2.458 176 F HA 0.808 5.333 4.527 -0.004 0.000 0.330 176 F C 0.566 176.213 175.800 -0.255 0.000 1.082 176 F CA -0.690 57.111 58.000 -0.333 0.000 0.995 176 F CB 1.925 40.759 39.000 -0.277 0.000 1.170 176 F HN 0.209 nan 8.300 nan 0.000 0.478 177 L N 1.153 122.309 121.223 -0.112 0.000 2.303 177 L HA 0.894 5.232 4.340 -0.004 0.000 0.256 177 L C -0.580 176.135 176.870 -0.260 0.000 1.034 177 L CA -0.906 53.799 54.840 -0.226 0.000 0.832 177 L CB 2.312 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 -1.347 114.012 115.700 -0.569 0.000 2.683 178 S HA 0.306 4.773 4.470 -0.004 0.000 0.264 178 S C -1.006 172.822 174.600 -1.286 0.000 1.066 178 S CA -0.780 56.797 58.200 -1.038 0.000 0.846 178 S CB 0.905 63.718 63.200 -0.645 0.000 1.114 178 S HN 0.710 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 0.476 4.944 4.470 -0.004 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 0.655 178.021 177.300 0.110 0.000 1.154 180 P CA 1.628 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 -3.166 117.123 120.200 0.148 0.000 2.685 181 E HA 0.097 4.445 4.350 -0.004 0.000 0.208 181 E C -0.230 176.420 176.600 0.083 0.000 0.996 181 E CA -0.654 55.818 56.400 0.120 0.000 1.054 181 E CB -0.479 29.299 29.700 0.129 0.000 1.075 181 E HN 0.351 nan 8.360 nan 0.000 0.460 182 Y N 3.784 124.068 120.300 -0.027 0.000 2.810 182 Y HA -0.029 4.519 4.550 -0.004 0.000 0.332 182 Y C -1.282 174.601 175.900 -0.029 0.000 1.243 182 Y CA -0.823 57.245 58.100 -0.054 0.000 1.537 182 Y CB 0.754 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 0.116 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 62.681 63.100 -0.944 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 0.458 4.795 4.340 -0.004 0.000 0.279 184 Q C -2.750 173.222 176.000 -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 -0.073 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 -1.328 175.942 177.300 -0.051 0.000 1.158 185 P CA 0.854 63.863 63.100 -0.151 0.000 0.758 185 P CB -0.048 31.546 31.700 -0.176 0.000 0.763 186 Y N 3.000 123.382 120.300 0.137 0.000 2.316 186 Y HA 0.617 5.165 4.550 -0.004 0.000 0.324 186 Y C -2.216 173.797 175.900 0.187 0.000 1.267 186 Y CA -3.757 54.451 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 0.316 nan 8.280 nan 0.000 0.516 187 P HA 0.000 nan 4.420 nan 0.000 0.267 187 P C -0.995 176.464 177.300 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 2.082 122.589 120.400 0.178 0.000 2.106 188 K HA 0.368 4.686 4.320 -0.004 0.000 0.246 188 K C -0.038 176.592 176.600 0.050 0.000 0.987 188 K CA -0.825 55.530 56.287 0.113 0.000 0.904 188 K CB 0.414 32.966 32.500 0.085 0.000 1.071 188 K HN 0.228 nan 8.250 nan 0.000 0.453 189 L N 0.784 122.007 121.223 -0.000 0.000 3.829 189 L HA -0.244 4.093 4.340 -0.004 0.000 0.440 189 L C -0.590 176.196 176.870 -0.141 0.000 1.192 189 L CA 0.982 55.758 54.840 -0.107 0.000 0.848 189 L CB -3.034 38.889 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 5.250 4.470 -0.004 0.000 0.300 190 S C 0.516 175.059 174.600 -0.094 0.000 1.121 190 S CA 0.057 58.218 58.200 -0.064 0.000 0.995 190 S CB 2.341 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 -0.217 115.447 115.700 -0.060 0.000 2.385 191 S HA 0.365 4.832 4.470 -0.004 0.000 0.191 191 S C -0.402 174.201 174.600 0.005 0.000 1.196 191 S CA -0.772 57.405 58.200 -0.038 0.000 1.178 191 S CB -0.848 62.334 63.200 -0.030 0.000 1.258 191 S HN 0.642 nan 8.310 nan 0.000 0.430 192 c N 2.030 120.674 118.600 0.073 0.000 2.649 192 c HA 0.893 5.461 4.570 -0.004 0.000 0.377 192 c C 1.036 175.147 174.090 0.035 0.000 1.321 192 c CA -0.025 56.323 56.329 0.032 0.000 2.368 192 c CB 0.220 42.849 42.510 0.199 0.000 2.597 192 c HN 1.156 nan 8.230 nan 0.000 0.678 193 A N 1.144 123.861 122.820 -0.172 0.000 2.604 193 A HA 0.609 4.927 4.320 -0.004 0.000 0.285 193 A C -1.292 176.219 177.584 -0.122 0.000 1.095 193 A CA -0.402 51.617 52.037 -0.030 0.000 0.842 193 A CB 0.080 19.076 19.000 -0.006 0.000 1.385 193 A HN 0.729 nan 8.150 nan 0.000 0.404 194 Y N 1.547 121.956 120.300 0.182 0.000 2.376 194 Y HA 0.607 5.154 4.550 -0.004 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 1.452 40.041 38.460 0.215 0.000 1.229 194 Y HN 0.615 nan 8.280 nan 0.000 0.480 195 N N 2.486 121.399 118.700 0.356 0.000 2.310 195 N HA 0.488 5.226 4.740 -0.004 0.000 0.292 195 N C -1.619 174.031 175.510 0.232 0.000 1.049 195 N CA -0.484 52.691 53.050 0.209 0.000 0.849 195 N CB 2.517 41.085 38.487 0.135 0.000 1.532 195 N HN 0.528 nan 8.380 nan 0.000 0.479 196 I N 1.297 121.876 120.570 0.015 0.000 2.411 196 I HA 0.358 4.526 4.170 -0.004 0.000 0.284 196 I C 0.024 176.073 176.117 -0.113 0.000 1.012 196 I CA -0.572 60.641 61.300 -0.145 0.000 1.119 196 I CB 1.827 39.490 38.000 -0.563 0.000 1.261 196 I HN 0.201 nan 8.210 nan 0.000 0.448 197 R N 7.643 128.108 120.500 -0.059 0.000 2.437 197 R HA 0.799 5.137 4.340 -0.004 0.000 0.310 197 R C -1.762 174.494 176.300 -0.072 0.000 0.955 197 R CA -0.425 55.645 56.100 -0.050 0.000 0.851 197 R CB 1.371 31.659 30.300 -0.020 0.000 1.161 197 R HN 0.659 nan 8.270 nan 0.000 0.446 198 L N 1.799 122.972 121.223 -0.083 0.000 2.303 198 L HA 0.500 4.838 4.340 -0.004 0.000 0.256 198 L C 0.585 177.395 176.870 -0.101 0.000 1.034 198 L CA -1.070 53.685 54.840 -0.142 0.000 0.832 198 L CB 1.572 43.521 42.059 -0.183 0.000 1.403 198 L HN 0.793 nan 8.230 nan 0.000 0.419 199 E N 0.060 120.158 120.200 -0.171 0.000 2.485 199 E HA -0.098 4.249 4.350 -0.004 0.000 0.266 199 E C 0.723 177.386 176.600 0.104 0.000 1.090 199 E CA 0.176 56.569 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 0.740 121.003 120.200 0.106 0.000 2.204 200 E HA -0.097 4.251 4.350 -0.004 0.000 0.195 200 E C 2.092 178.770 176.600 0.130 0.000 0.990 200 E CA 1.401 57.859 56.400 0.096 0.000 0.821 200 E CB -0.508 29.232 29.700 0.066 0.000 0.750 200 E HN 0.715 nan 8.360 nan 0.000 0.477 201 G N 0.068 108.988 108.800 0.200 0.000 2.425 201 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.213 201 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.213 201 G C 0.505 175.499 174.900 0.157 0.000 1.201 201 G CA -0.127 45.059 45.100 0.144 0.000 0.799 201 G HN 0.092 nan 8.290 nan 0.000 0.534 202 F N 0.980 120.938 119.950 0.014 0.000 2.684 202 F HA 0.357 4.882 4.527 -0.004 0.000 0.334 202 F C 0.980 176.786 175.800 0.011 0.000 1.170 202 F CA 0.254 58.264 58.000 0.016 0.000 1.376 202 F CB 0.331 39.346 39.000 0.025 0.000 1.056 202 F HN 0.035 nan 8.300 nan 0.000 0.632 203 S N 1.626 117.448 115.700 0.203 0.000 2.571 203 S HA 0.593 5.060 4.470 -0.004 0.000 0.284 203 S C -1.038 173.627 174.600 0.108 0.000 1.128 203 S CA -0.796 57.471 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 3.847 124.460 120.570 0.071 0.000 2.412 204 I HA 0.587 4.755 4.170 -0.004 0.000 0.296 204 I C -0.741 175.378 176.117 0.003 0.000 0.987 204 I CA -0.088 61.244 61.300 0.053 0.000 1.180 204 I CB 1.773 39.784 38.000 0.019 0.000 1.340 204 I HN 0.506 nan 8.210 nan 0.000 0.455 205 T N 8.081 122.630 114.554 -0.008 0.000 2.792 205 T HA 0.523 4.870 4.350 -0.004 0.000 0.280 205 T C -0.425 174.207 174.700 -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 4.212 125.323 121.223 -0.187 0.000 2.317 206 L HA 0.685 5.022 4.340 -0.004 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 1.252 43.075 42.059 -0.393 0.000 1.240 206 L HN 0.643 nan 8.230 nan 0.000 0.427 207 D N 1.724 121.910 120.400 -0.356 0.000 2.763 207 D HA 0.308 4.946 4.640 -0.004 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 0.736 41.431 40.800 -0.174 0.000 1.433 207 D HN 0.033 nan 8.370 nan 0.000 0.580 208 F N 0.984 120.803 119.950 -0.219 0.000 2.608 208 F HA 0.280 4.804 4.527 -0.004 0.000 0.380 208 F C 1.333 177.096 175.800 -0.062 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 -0.309 119.692 119.914 0.145 0.000 3.158 209 V HA 0.654 4.772 4.120 -0.004 0.000 0.315 209 V C 0.330 176.540 176.094 0.193 0.000 1.148 209 V CA -0.892 61.494 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 0.384 120.696 120.200 0.187 0.000 3.302 210 E HA -0.245 4.103 4.350 -0.004 0.000 0.430 210 E C 0.377 177.127 176.600 0.250 0.000 1.543 210 E CA 1.946 58.477 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 -0.401 115.521 115.700 0.371 0.000 2.607 211 S HA 0.706 5.174 4.470 -0.004 0.000 0.303 211 S C -1.210 173.666 174.600 0.460 0.000 1.086 211 S CA -0.591 57.825 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 2.351 122.434 119.950 0.221 0.000 2.671 212 F HA 0.469 4.994 4.527 -0.004 0.000 0.332 212 F C -1.479 174.433 175.800 0.186 0.000 1.189 212 F CA -0.519 57.602 58.000 0.201 0.000 0.988 212 F CB 1.190 40.217 39.000 0.046 0.000 1.258 212 F HN 0.537 nan 8.300 nan 0.000 0.471 213 D N 5.529 125.844 120.400 -0.143 0.000 2.476 213 D HA 0.574 5.211 4.640 -0.004 0.000 0.251 213 D C -1.936 174.352 176.300 -0.020 0.000 1.291 213 D CA -0.206 53.812 54.000 0.029 0.000 0.939 213 D CB 1.837 42.749 40.800 0.186 0.000 1.221 213 D HN 0.247 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 4.482 4.120 -0.004 0.000 0.309 214 V C -0.094 175.853 176.094 -0.245 0.000 1.077 214 V CA -1.102 61.159 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 4.769 124.667 120.200 -0.504 0.000 2.558 215 E HA 0.152 4.499 4.350 -0.004 0.000 0.255 215 E C -0.185 176.388 176.600 -0.045 0.000 0.968 215 E CA 0.503 56.646 56.400 -0.427 0.000 0.939 215 E CB 0.365 30.019 29.700 -0.078 0.000 0.921 215 E HN 0.639 nan 8.360 nan 0.000 0.477 216 M N 2.888 122.504 119.600 0.027 0.000 2.788 216 M HA 0.484 4.961 4.480 -0.004 0.000 0.291 216 M C 0.004 176.378 176.300 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 0.741 116.542 115.700 0.168 0.000 2.649 226 S HA 0.609 5.076 4.470 -0.004 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 1.447 64.719 63.200 0.120 0.000 1.071 226 S HN 0.252 nan 8.310 nan 0.000 0.478 227 L N 3.132 124.576 121.223 0.368 0.000 2.265 227 L HA 0.644 4.982 4.340 -0.004 0.000 0.289 227 L C -0.697 176.324 176.870 0.253 0.000 1.033 227 L CA 0.102 55.132 54.840 0.316 0.000 0.814 227 L CB 0.638 42.734 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 4.894 4.320 -0.004 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 2.842 123.553 120.570 0.236 0.000 2.362 229 I HA 0.244 4.412 4.170 -0.004 0.000 0.289 229 I C -0.313 175.968 176.117 0.274 0.000 0.994 229 I CA -0.568 60.866 61.300 0.223 0.000 1.158 229 I CB 1.626 39.754 38.000 0.213 0.000 1.315 229 I HN 0.540 nan 8.210 nan 0.000 0.451 230 Q N 4.459 124.361 119.800 0.171 0.000 2.433 230 Q HA 0.677 5.014 4.340 -0.004 0.000 0.279 230 Q C -1.292 174.771 176.000 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 31.759 28.738 0.059 0.000 1.403 230 Q HN 0.633 nan 8.270 nan 0.000 0.435 231 T N 1.187 115.786 114.554 0.076 0.000 2.886 231 T HA 0.165 4.512 4.350 -0.004 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 69.870 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 4.671 4.640 -0.004 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 -0.080 40.728 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 4.110 4.320 -0.004 0.000 0.538 233 K C -0.465 176.093 176.600 -0.070 0.000 1.338 233 K CA 0.691 56.954 56.287 -0.040 0.000 1.473 233 K CB -0.656 31.827 32.500 -0.029 0.000 1.815 233 K HN 0.741 nan 8.250 nan 0.000 0.359 234 R N 1.112 121.538 120.500 -0.123 0.000 7.093 234 R HA 0.027 4.365 4.340 -0.004 0.000 0.264 234 R C -1.681 174.402 176.300 -0.362 0.000 0.827 234 R CA 0.154 56.095 56.100 -0.265 0.000 1.788 234 R CB 0.110 30.257 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 4.853 4.350 -0.004 0.000 0.275 235 E C -0.889 175.436 176.600 -0.459 0.000 0.945 235 E CA -0.645 55.566 56.400 -0.315 0.000 0.792 235 E CB 1.663 31.261 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 5.198 4.550 -0.004 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 0.126 0.000 1.220 236 Y HN 0.768 nan 8.280 nan 0.000 0.455 237 G N 2.254 110.692 108.800 -0.602 0.000 2.447 237 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.220 237 G HA3 -0.072 3.885 3.960 -0.004 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 -0.978 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 -0.584 176.572 177.300 -0.240 0.000 1.243 238 P CA -0.026 62.947 63.100 -0.211 0.000 0.768 238 P CB 0.205 31.872 31.700 -0.054 0.000 0.856 239 F N 2.893 122.869 119.950 0.043 0.000 2.396 239 F HA 0.448 4.972 4.527 -0.004 0.000 0.343 239 F C 1.008 176.915 175.800 0.179 0.000 1.104 239 F CA 0.079 58.091 58.000 0.020 0.000 1.161 239 F CB 0.692 39.632 39.000 -0.100 0.000 1.146 239 F HN 0.438 nan 8.300 nan 0.000 0.522 240 c N 0.450 119.304 118.600 0.422 0.000 3.284 240 c HA 0.981 5.549 4.570 -0.004 0.000 0.348 240 c C 0.024 174.370 174.090 0.426 0.000 1.448 240 c CA -0.688 55.877 56.329 0.394 0.000 1.223 240 c CB 1.084 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 4.052 3.960 -0.004 0.000 0.404 241 G HA3 0.095 4.052 3.960 -0.004 0.000 0.404 241 G C -0.575 174.526 174.900 0.335 0.000 1.292 241 G CA 0.089 45.348 45.100 0.265 0.000 0.935 241 G HN 1.177 nan 8.290 nan 0.000 0.512 242 K N 0.189 120.742 120.400 0.255 0.000 2.455 242 K HA 0.432 4.750 4.320 -0.004 0.000 0.206 242 K C 0.484 177.224 176.600 0.232 0.000 1.027 242 K CA 0.746 57.184 56.287 0.252 0.000 1.113 242 K CB 0.189 32.791 32.500 0.170 0.000 0.850 242 K HN 0.941 nan 8.250 nan 0.000 0.503 243 T N -2.240 112.424 114.554 0.183 0.000 2.909 243 T HA 0.399 4.747 4.350 -0.004 0.000 0.299 243 T C -0.057 174.545 174.700 -0.164 0.000 1.073 243 T CA -0.939 61.192 62.100 0.051 0.000 0.999 243 T CB 1.318 70.180 68.868 -0.009 0.000 1.098 243 T HN -0.052 nan 8.240 nan 0.000 0.477 244 L N 2.526 123.674 121.223 -0.125 0.000 2.628 244 L HA 0.213 4.550 4.340 -0.004 0.000 0.274 244 L C -2.045 174.507 176.870 -0.529 0.000 1.209 244 L CA -1.230 53.429 54.840 -0.303 0.000 0.930 244 L CB -0.554 41.461 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 0.105 30.743 31.700 -1.770 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 -0.083 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 2.926 123.390 120.500 -0.061 0.000 2.756 247 R HA 0.190 4.527 4.340 -0.004 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 -0.088 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 2.993 123.465 120.570 -0.164 0.000 2.466 248 I HA 0.202 4.370 4.170 -0.004 0.000 0.289 248 I C -0.611 175.394 176.117 -0.186 0.000 1.026 248 I CA -0.637 60.528 61.300 -0.226 0.000 1.078 248 I CB 2.189 39.914 38.000 -0.458 0.000 1.249 248 I HN 0.639 nan 8.210 nan 0.000 0.429 249 E N 5.065 125.200 120.200 -0.109 0.000 2.081 249 E HA 0.276 4.624 4.350 -0.004 0.000 0.276 249 E C -0.037 176.558 176.600 -0.007 0.000 0.950 249 E CA -0.481 55.887 56.400 -0.054 0.000 0.776 249 E CB 1.524 31.209 29.700 -0.024 0.000 1.094 249 E HN 0.664 nan 8.360 nan 0.000 0.402 250 T N -0.808 113.741 114.554 -0.008 0.000 2.793 250 T HA 0.352 4.700 4.350 -0.004 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 69.933 68.868 0.042 0.000 1.231 250 T HN 0.406 nan 8.240 nan 0.000 0.538 251 D N 0.023 120.467 120.400 0.073 0.000 2.943 251 D HA 0.331 4.969 4.640 -0.004 0.000 0.282 251 D C 1.421 177.750 176.300 0.048 0.000 1.148 251 D CA 0.293 54.325 54.000 0.053 0.000 1.006 251 D CB -0.597 40.232 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 0.101 4.569 4.470 -0.004 0.000 0.256 252 S C 1.076 175.702 174.600 0.043 0.000 1.383 252 S CA 0.503 58.728 58.200 0.041 0.000 0.983 252 S CB 0.412 63.632 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 4.871 4.740 -0.004 0.000 0.212 253 N C -0.415 175.093 175.510 -0.004 0.000 1.152 253 N CA -0.183 52.893 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 0.486 nan 8.380 nan 0.000 0.514 254 K N 0.549 120.947 120.400 -0.004 0.000 2.578 254 K HA 0.639 4.957 4.320 -0.004 0.000 0.250 254 K C -1.554 175.040 176.600 -0.010 0.000 0.955 254 K CA -0.754 55.523 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 1.753 121.648 119.914 -0.032 0.000 2.876 255 V HA 0.889 5.006 4.120 -0.004 0.000 0.312 255 V C -0.567 175.527 176.094 0.001 0.000 1.085 255 V CA 0.225 62.517 62.300 -0.015 0.000 0.945 255 V CB 2.338 34.133 31.823 -0.047 0.000 1.017 255 V HN 1.292 nan 8.190 nan 0.000 0.428 256 T N 4.348 118.924 114.554 0.037 0.000 2.881 256 T HA 0.724 5.072 4.350 -0.004 0.000 0.290 256 T C -0.810 173.947 174.700 0.096 0.000 1.000 256 T CA -0.493 61.650 62.100 0.072 0.000 0.978 256 T CB 1.232 70.143 68.868 0.071 0.000 0.997 256 T HN 0.557 nan 8.240 nan 0.000 0.443 257 I N 2.474 123.133 120.570 0.148 0.000 2.441 257 I HA 0.476 4.644 4.170 -0.004 0.000 0.295 257 I C -0.050 176.233 176.117 0.277 0.000 0.994 257 I CA -0.813 60.590 61.300 0.171 0.000 1.144 257 I CB 2.235 40.299 38.000 0.107 0.000 1.314 257 I HN 0.670 nan 8.210 nan 0.000 0.445 258 T N 5.792 120.491 114.554 0.242 0.000 2.815 258 T HA 0.397 4.744 4.350 -0.004 0.000 0.289 258 T C -0.934 173.991 174.700 0.376 0.000 1.000 258 T CA -0.306 61.955 62.100 0.268 0.000 0.958 258 T CB 0.816 69.784 68.868 0.167 0.000 0.944 258 T HN 0.261 nan 8.240 nan 0.000 0.442 259 F N 3.483 123.590 119.950 0.262 0.000 2.434 259 F HA 0.499 5.024 4.527 -0.004 0.000 0.355 259 F C -0.301 175.608 175.800 0.181 0.000 1.115 259 F CA -0.762 57.403 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 4.337 118.792 114.554 -0.166 0.000 2.794 260 T HA 0.570 4.918 4.350 -0.004 0.000 0.280 260 T C 0.160 174.599 174.700 -0.434 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 -1.020 113.318 114.554 -0.360 0.000 2.905 261 T HA 0.904 5.252 4.350 -0.004 0.000 0.283 261 T C -0.375 174.300 174.700 -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 70.260 68.868 -0.102 0.000 1.200 261 T HN 0.673 nan 8.240 nan 0.000 0.560 262 D N -1.582 118.846 120.400 0.048 0.000 2.652 262 D HA 0.679 5.317 4.640 -0.004 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 0.348 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 -0.487 119.754 120.200 0.067 0.000 2.159 263 E HA 0.511 4.858 4.350 -0.004 0.000 0.272 263 E C 0.325 176.960 176.600 0.058 0.000 1.138 263 E CA 0.421 56.856 56.400 0.059 0.000 0.915 263 E CB 0.304 30.033 29.700 0.050 0.000 1.028 263 E HN 0.658 nan 8.360 nan 0.000 0.423 264 S N 0.652 116.384 115.700 0.054 0.000 2.583 264 S HA 0.382 4.849 4.470 -0.004 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 63.618 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 3.534 3.960 -0.004 0.000 0.357 265 G HA3 -0.423 3.534 3.960 -0.004 0.000 0.357 265 G C 0.066 174.802 174.900 -0.273 0.000 1.229 265 G CA 0.884 45.888 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 0.140 4.877 4.740 -0.004 0.000 0.298 266 N C -0.714 174.464 175.510 -0.554 0.000 1.273 266 N CA 0.235 53.080 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 0.185 119.121 119.070 -0.224 0.000 3.240 267 H HA 0.064 4.617 4.556 -0.004 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 0.204 nan 8.280 nan 0.000 0.465 268 T N 1.656 116.300 114.554 0.149 0.000 2.778 268 T HA -0.019 4.329 4.350 -0.004 0.000 0.269 268 T C 1.263 176.113 174.700 0.249 0.000 1.050 268 T CA 1.447 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 0.951 109.999 108.800 0.413 0.000 2.482 269 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.214 269 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.214 269 G C -0.795 174.157 174.900 0.086 0.000 1.271 269 G CA -0.300 44.927 45.100 0.212 0.000 0.944 269 G HN 0.602 nan 8.290 nan 0.000 0.568 270 W N -0.907 120.305 121.300 -0.145 0.000 3.040 270 W HA 0.854 5.512 4.660 -0.004 0.000 0.344 270 W C -0.661 175.453 176.519 -0.676 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 0.969 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 4.795 4.320 -0.004 0.000 0.251 271 K C -1.933 174.672 176.600 0.009 0.000 0.987 271 K CA -0.446 55.649 56.287 -0.320 0.000 0.844 271 K CB 1.892 33.927 32.500 -0.776 0.000 1.237 271 K HN 0.573 nan 8.250 nan 0.000 0.447 272 I N 3.301 123.858 120.570 -0.021 0.000 2.412 272 I HA 0.237 4.404 4.170 -0.004 0.000 0.296 272 I C -0.470 175.503 176.117 -0.240 0.000 0.987 272 I CA -0.992 60.159 61.300 -0.249 0.000 1.180 272 I CB 1.392 39.117 38.000 -0.459 0.000 1.340 272 I HN 0.583 nan 8.210 nan 0.000 0.455 273 H N 7.305 126.111 119.070 -0.440 0.000 2.673 273 H HA 0.261 4.815 4.556 -0.004 0.000 0.293 273 H C -1.253 173.766 175.328 -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 29.633 29.762 -0.817 0.000 1.389 273 H HN 0.449 nan 8.280 nan 0.000 0.481 274 Y N 2.765 122.961 120.300 -0.175 0.000 2.316 274 Y HA 0.593 5.141 4.550 -0.004 0.000 0.324 274 Y C -0.319 175.563 175.900 -0.031 0.000 1.267 274 Y CA -0.538 57.470 58.100 -0.153 0.000 1.311 274 Y CB 0.906 39.235 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 5.092 4.350 -0.004 0.000 0.311 275 T C -1.009 173.783 174.700 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 69.847 68.868 -0.079 0.000 1.352 275 T HN 1.323 nan 8.240 nan 0.000 0.498 276 S N -0.136 115.662 115.700 0.163 0.000 2.579 276 S HA 0.887 5.354 4.470 -0.004 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 1.047 nan 8.310 nan 0.000 0.468 277 T N 0.979 115.618 114.554 0.141 0.000 2.864 277 T HA 0.824 5.171 4.350 -0.004 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 1.385 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 4.318 4.320 -0.004 0.000 0.244 278 A CA 0.000 51.813 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