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 1mov_1_A DATA FIRST_RESID 5 DATA SEQUENCE GGVIATQMTY KVYMSGTVNG HYFEVEGDGK GRPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 5 G C 0.000 174.945 174.900 0.075 0.000 0.946 5 G CA 0.000 45.157 45.100 0.094 0.000 0.502 6 G N -0.530 108.290 108.800 0.034 0.000 2.550 6 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.233 6 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.233 6 G C 1.318 176.239 174.900 0.034 0.000 1.170 6 G CA 1.441 46.557 45.100 0.027 0.000 0.693 6 G HN 1.346 nan 8.290 nan 0.000 0.512 7 V N 0.749 120.696 119.914 0.056 0.000 3.455 7 V HA 0.453 4.573 4.120 -0.001 0.000 0.250 7 V C 1.018 177.108 176.094 -0.007 0.000 1.230 7 V CA 0.906 63.231 62.300 0.041 0.000 1.105 7 V CB 0.564 32.442 31.823 0.091 0.000 0.850 7 V HN 0.396 nan 8.190 nan 0.000 0.461 8 I N 1.457 122.051 120.570 0.040 0.000 2.354 8 I HA 0.623 4.793 4.170 -0.001 0.000 0.286 8 I C 0.478 176.669 176.117 0.124 0.000 1.007 8 I CA -0.488 60.808 61.300 -0.006 0.000 1.167 8 I CB 1.410 39.403 38.000 -0.011 0.000 1.320 8 I HN 0.145 nan 8.210 nan 0.000 0.458 9 A N 4.400 127.237 122.820 0.027 0.000 2.366 9 A HA 0.226 4.546 4.320 -0.001 0.000 0.250 9 A C 1.300 178.999 177.584 0.192 0.000 1.099 9 A CA -0.010 52.073 52.037 0.077 0.000 0.794 9 A CB 0.149 19.155 19.000 0.011 0.000 1.056 9 A HN 0.772 nan 8.150 nan 0.000 0.499 10 T N 0.163 114.813 114.554 0.161 0.000 2.915 10 T HA -0.017 4.333 4.350 -0.001 0.000 0.269 10 T C 0.735 175.552 174.700 0.195 0.000 1.071 10 T CA 1.602 63.830 62.100 0.214 0.000 1.132 10 T CB -0.127 68.797 68.868 0.094 0.000 0.878 10 T HN 0.609 nan 8.240 nan 0.000 0.479 11 Q N 0.123 120.006 119.800 0.139 0.000 2.321 11 Q HA 0.530 4.870 4.340 -0.001 0.000 0.270 11 Q C -1.071 175.010 176.000 0.135 0.000 1.032 11 Q CA -0.470 55.425 55.803 0.153 0.000 0.784 11 Q CB 1.574 30.380 28.738 0.112 0.000 1.264 11 Q HN 0.159 nan 8.270 nan 0.000 0.448 12 M N 1.004 120.746 119.600 0.237 0.000 2.691 12 M HA 0.561 5.041 4.480 -0.001 0.000 0.293 12 M C -0.238 176.272 176.300 0.351 0.000 1.259 12 M CA -0.641 54.790 55.300 0.217 0.000 0.827 12 M CB 2.106 34.798 32.600 0.152 0.000 1.753 12 M HN 0.746 nan 8.290 nan 0.000 0.465 13 T N -1.116 113.589 114.554 0.251 0.000 2.888 13 T HA 0.905 5.255 4.350 -0.001 0.000 0.288 13 T C -1.214 173.674 174.700 0.314 0.000 1.063 13 T CA -0.590 61.620 62.100 0.184 0.000 1.010 13 T CB 2.311 71.195 68.868 0.027 0.000 1.214 13 T HN 0.721 nan 8.240 nan 0.000 0.533 14 Y N -2.053 118.292 120.300 0.075 0.000 2.641 14 Y HA 0.793 5.342 4.550 -0.001 0.000 0.333 14 Y C -1.768 174.079 175.900 -0.088 0.000 1.174 14 Y CA -1.446 56.654 58.100 -0.001 0.000 1.057 14 Y CB 1.094 39.564 38.460 0.017 0.000 1.322 14 Y HN 0.545 nan 8.280 nan 0.000 0.457 15 K N 2.011 122.431 120.400 0.033 0.000 2.259 15 K HA 0.747 5.066 4.320 -0.001 0.000 0.252 15 K C -1.446 175.072 176.600 -0.136 0.000 0.936 15 K CA -1.059 55.148 56.287 -0.133 0.000 0.810 15 K CB 2.770 35.167 32.500 -0.171 0.000 1.143 15 K HN 0.643 nan 8.250 nan 0.000 0.427 16 V N 3.290 123.066 119.914 -0.229 0.000 2.487 16 V HA 0.395 4.514 4.120 -0.001 0.000 0.298 16 V C -1.288 174.592 176.094 -0.357 0.000 1.028 16 V CA -0.886 61.372 62.300 -0.070 0.000 0.860 16 V CB 0.994 32.948 31.823 0.217 0.000 0.991 16 V HN 0.567 nan 8.190 nan 0.000 0.427 17 Y N 4.802 125.119 120.300 0.028 0.000 2.376 17 Y HA 0.666 5.216 4.550 -0.001 0.000 0.326 17 Y C 0.063 176.013 175.900 0.083 0.000 0.970 17 Y CA -0.415 57.699 58.100 0.024 0.000 1.248 17 Y CB 1.812 40.223 38.460 -0.080 0.000 1.117 17 Y HN 0.618 nan 8.280 nan 0.000 0.476 18 M N 2.983 122.729 119.600 0.243 0.000 2.456 18 M HA 0.718 5.197 4.480 -0.001 0.000 0.324 18 M C -0.947 175.437 176.300 0.140 0.000 1.124 18 M CA -0.246 55.184 55.300 0.217 0.000 0.959 18 M CB 1.664 34.428 32.600 0.273 0.000 1.692 18 M HN 0.548 nan 8.290 nan 0.000 0.444 19 S N 2.461 118.164 115.700 0.005 0.000 2.564 19 S HA 1.020 5.490 4.470 -0.001 0.000 0.274 19 S C -0.804 173.513 174.600 -0.470 0.000 1.124 19 S CA 0.163 58.204 58.200 -0.266 0.000 0.869 19 S CB 2.035 65.215 63.200 -0.034 0.000 1.105 19 S HN 1.212 nan 8.310 nan 0.000 0.472 20 G N 0.951 109.182 108.800 -0.949 0.000 2.327 20 G HA2 0.474 4.433 3.960 -0.001 0.000 0.291 20 G HA3 0.474 4.433 3.960 -0.001 0.000 0.291 20 G C -0.931 173.637 174.900 -0.554 0.000 1.290 20 G CA 0.119 44.866 45.100 -0.587 0.000 0.857 20 G HN 1.452 nan 8.290 nan 0.000 0.520 21 T N -2.971 111.624 114.554 0.069 0.000 2.900 21 T HA 0.737 5.087 4.350 -0.001 0.000 0.303 21 T C -1.347 173.600 174.700 0.411 0.000 1.142 21 T CA -0.771 61.500 62.100 0.285 0.000 1.007 21 T CB 2.052 71.064 68.868 0.239 0.000 1.156 21 T HN 1.331 nan 8.240 nan 0.000 0.490 22 V N 2.724 122.854 119.914 0.360 0.000 2.482 22 V HA 0.455 4.574 4.120 -0.001 0.000 0.295 22 V C -0.175 176.054 176.094 0.225 0.000 1.026 22 V CA -0.959 61.438 62.300 0.161 0.000 0.856 22 V CB 0.934 32.403 31.823 -0.590 0.000 1.001 22 V HN 1.080 nan 8.190 nan 0.000 0.424 23 N N 3.976 122.823 118.700 0.245 0.000 2.721 23 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 23 N C 1.201 176.837 175.510 0.209 0.000 1.072 23 N CA 1.997 55.175 53.050 0.214 0.000 0.710 23 N CB -0.977 37.640 38.487 0.216 0.000 0.993 23 N HN 1.506 nan 8.380 nan 0.000 0.547 24 G N -1.555 107.370 108.800 0.209 0.000 2.253 24 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.251 24 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.251 24 G C -0.039 175.013 174.900 0.253 0.000 0.998 24 G CA 0.522 45.738 45.100 0.194 0.000 0.621 24 G HN 0.843 nan 8.290 nan 0.000 0.524 25 H N 0.177 119.394 119.070 0.245 0.000 2.944 25 H HA 0.523 5.079 4.556 -0.001 0.000 0.278 25 H C 0.259 175.827 175.328 0.398 0.000 1.083 25 H CA -0.585 55.648 56.048 0.310 0.000 1.479 25 H CB -0.056 29.915 29.762 0.348 0.000 1.486 25 H HN 0.311 nan 8.280 nan 0.000 0.493 26 Y N 6.536 126.840 120.300 0.008 0.000 2.326 26 Y HA 0.295 4.844 4.550 -0.001 0.000 0.333 26 Y C -0.992 175.044 175.900 0.226 0.000 1.240 26 Y CA -0.308 57.825 58.100 0.055 0.000 1.365 26 Y CB 0.258 38.693 38.460 -0.042 0.000 1.289 26 Y HN 0.621 nan 8.280 nan 0.000 0.548 27 F N 0.902 120.444 119.950 -0.680 0.000 2.741 27 F HA 0.676 5.202 4.527 -0.001 0.000 0.311 27 F C -1.978 173.517 175.800 -0.509 0.000 1.149 27 F CA -1.331 56.467 58.000 -0.338 0.000 0.930 27 F CB 1.326 40.376 39.000 0.084 0.000 1.312 27 F HN 0.437 nan 8.300 nan 0.000 0.450 28 E N 1.235 121.500 120.200 0.109 0.000 2.314 28 E HA 0.732 5.082 4.350 -0.001 0.000 0.272 28 E C -1.793 174.994 176.600 0.311 0.000 0.884 28 E CA -1.154 55.312 56.400 0.110 0.000 0.753 28 E CB 3.283 33.033 29.700 0.084 0.000 1.213 28 E HN 0.568 nan 8.360 nan 0.000 0.432 29 V N 1.987 122.085 119.914 0.307 0.000 2.925 29 V HA 0.409 4.528 4.120 -0.001 0.000 0.311 29 V C -0.940 175.277 176.094 0.205 0.000 1.104 29 V CA -0.761 61.711 62.300 0.287 0.000 0.954 29 V CB 2.315 34.366 31.823 0.379 0.000 1.022 29 V HN 0.640 nan 8.190 nan 0.000 0.427 30 E N 1.334 121.615 120.200 0.136 0.000 2.293 30 E HA 0.722 5.072 4.350 -0.001 0.000 0.270 30 E C -0.448 176.148 176.600 -0.008 0.000 0.879 30 E CA -0.654 55.754 56.400 0.013 0.000 0.756 30 E CB 2.763 32.475 29.700 0.020 0.000 1.208 30 E HN 0.890 nan 8.360 nan 0.000 0.428 31 G N 1.610 110.359 108.800 -0.085 0.000 2.612 31 G HA2 0.450 4.410 3.960 -0.001 0.000 0.298 31 G HA3 0.450 4.410 3.960 -0.001 0.000 0.298 31 G C -1.347 173.469 174.900 -0.141 0.000 1.336 31 G CA -0.509 44.563 45.100 -0.045 0.000 0.953 31 G HN 0.376 nan 8.290 nan 0.000 0.482 32 D N 0.129 120.430 120.400 -0.165 0.000 2.492 32 D HA 0.556 5.195 4.640 -0.001 0.000 0.248 32 D C 0.055 176.115 176.300 -0.400 0.000 1.101 32 D CA -0.033 53.818 54.000 -0.249 0.000 0.840 32 D CB 2.100 42.803 40.800 -0.162 0.000 1.209 32 D HN 0.614 nan 8.370 nan 0.000 0.524 33 G N 1.085 109.396 108.800 -0.815 0.000 2.630 33 G HA2 0.764 4.724 3.960 -0.001 0.000 0.296 33 G HA3 0.764 4.724 3.960 -0.001 0.000 0.296 33 G C -0.944 173.493 174.900 -0.772 0.000 1.285 33 G CA -0.761 43.656 45.100 -1.140 0.000 0.958 33 G HN 0.424 nan 8.290 nan 0.000 0.479 34 K N -1.286 118.872 120.400 -0.405 0.000 2.575 34 K HA 0.834 5.154 4.320 -0.001 0.000 0.279 34 K C -0.553 176.040 176.600 -0.012 0.000 0.969 34 K CA -0.748 55.489 56.287 -0.083 0.000 0.868 34 K CB 1.983 34.460 32.500 -0.039 0.000 1.457 34 K HN 1.607 nan 8.250 nan 0.000 0.426 35 G N 0.683 109.615 108.800 0.220 0.000 2.322 35 G HA2 0.284 4.244 3.960 -0.001 0.000 0.295 35 G HA3 0.284 4.244 3.960 -0.001 0.000 0.295 35 G C -1.825 173.409 174.900 0.557 0.000 1.369 35 G CA -1.203 44.078 45.100 0.303 0.000 0.821 35 G HN 0.440 nan 8.290 nan 0.000 0.536 36 R N 1.655 122.424 120.500 0.448 0.000 2.278 36 R HA 0.297 4.636 4.340 -0.001 0.000 0.322 36 R C -1.631 174.850 176.300 0.302 0.000 1.058 36 R CA -1.715 54.585 56.100 0.334 0.000 0.991 36 R CB 2.113 32.552 30.300 0.232 0.000 1.140 36 R HN 0.315 nan 8.270 nan 0.000 0.518 37 P HA -0.225 nan 4.420 nan 0.000 0.217 37 P C 0.410 177.548 177.300 -0.270 0.000 1.151 37 P CA 1.639 64.544 63.100 -0.325 0.000 0.849 37 P CB 0.124 31.384 31.700 -0.733 0.000 0.787 38 Y N -0.289 120.037 120.300 0.044 0.000 2.546 38 Y HA 0.048 4.597 4.550 -0.001 0.000 0.287 38 Y C 2.242 178.187 175.900 0.074 0.000 1.158 38 Y CA 0.459 58.593 58.100 0.056 0.000 1.307 38 Y CB -0.298 38.186 38.460 0.040 0.000 1.036 38 Y HN -0.040 nan 8.280 nan 0.000 0.532 39 E N -0.840 119.479 120.200 0.197 0.000 2.489 39 E HA 0.173 4.522 4.350 -0.001 0.000 0.204 39 E C 1.674 178.351 176.600 0.129 0.000 1.006 39 E CA 0.619 57.112 56.400 0.154 0.000 0.936 39 E CB 0.382 30.172 29.700 0.150 0.000 1.002 39 E HN 0.374 nan 8.360 nan 0.000 0.488 40 G N 2.293 111.178 108.800 0.142 0.000 2.179 40 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 40 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 40 G C -0.132 174.859 174.900 0.151 0.000 1.010 40 G CA 0.564 45.745 45.100 0.135 0.000 0.736 40 G HN 0.290 nan 8.290 nan 0.000 0.513 41 E N -0.301 120.012 120.200 0.188 0.000 2.179 41 E HA 0.668 5.018 4.350 -0.001 0.000 0.275 41 E C 0.082 176.783 176.600 0.168 0.000 0.945 41 E CA -0.440 56.051 56.400 0.152 0.000 0.792 41 E CB 1.497 31.275 29.700 0.130 0.000 1.125 41 E HN 0.367 nan 8.360 nan 0.000 0.397 42 Q N 0.930 120.782 119.800 0.087 0.000 2.482 42 Q HA 0.468 4.807 4.340 -0.001 0.000 0.286 42 Q C -1.602 174.413 176.000 0.024 0.000 1.007 42 Q CA -0.604 55.202 55.803 0.004 0.000 0.801 42 Q CB 2.816 31.520 28.738 -0.056 0.000 1.455 42 Q HN 0.488 nan 8.270 nan 0.000 0.398 43 T N 0.488 115.043 114.554 0.002 0.000 2.982 43 T HA 0.636 4.985 4.350 -0.001 0.000 0.321 43 T C -2.172 172.510 174.700 -0.030 0.000 1.229 43 T CA -0.444 61.664 62.100 0.013 0.000 1.044 43 T CB 1.658 70.527 68.868 0.001 0.000 1.184 43 T HN 0.347 nan 8.240 nan 0.000 0.477 44 V N 4.259 124.179 119.914 0.009 0.000 3.012 44 V HA 0.713 4.832 4.120 -0.001 0.000 0.307 44 V C -1.617 174.477 176.094 0.000 0.000 1.166 44 V CA -0.767 61.511 62.300 -0.037 0.000 0.974 44 V CB 2.334 34.219 31.823 0.104 0.000 1.040 44 V HN 0.923 nan 8.190 nan 0.000 0.428 45 K N 5.826 126.200 120.400 -0.044 0.000 2.358 45 K HA 0.624 4.944 4.320 -0.001 0.000 0.260 45 K C -1.517 175.073 176.600 -0.017 0.000 0.956 45 K CA -0.713 55.552 56.287 -0.037 0.000 0.834 45 K CB 1.663 34.123 32.500 -0.066 0.000 1.102 45 K HN 0.364 nan 8.250 nan 0.000 0.431 46 L N 1.862 123.079 121.223 -0.011 0.000 2.334 46 L HA 0.546 4.886 4.340 -0.001 0.000 0.272 46 L C 0.198 177.030 176.870 -0.062 0.000 1.020 46 L CA -0.482 54.371 54.840 0.023 0.000 0.812 46 L CB 1.532 43.688 42.059 0.160 0.000 1.264 46 L HN 0.590 nan 8.230 nan 0.000 0.439 47 T N 0.961 115.515 114.554 -0.000 0.000 2.937 47 T HA 0.362 4.712 4.350 -0.001 0.000 0.297 47 T C -0.240 174.491 174.700 0.051 0.000 0.991 47 T CA -0.383 61.708 62.100 -0.015 0.000 0.990 47 T CB 1.990 70.858 68.868 -0.001 0.000 0.991 47 T HN 0.190 nan 8.240 nan 0.000 0.440 48 V N 4.637 124.570 119.914 0.031 0.000 2.364 48 V HA 0.097 4.216 4.120 -0.001 0.000 0.252 48 V C 1.924 178.078 176.094 0.099 0.000 1.075 48 V CA 0.266 62.627 62.300 0.102 0.000 1.033 48 V CB -0.290 31.571 31.823 0.064 0.000 1.116 48 V HN 1.161 nan 8.190 nan 0.000 0.488 49 T N 1.125 115.755 114.554 0.128 0.000 3.055 49 T HA 0.049 4.399 4.350 -0.001 0.000 0.265 49 T C 0.572 175.348 174.700 0.127 0.000 1.111 49 T CA 0.418 62.587 62.100 0.115 0.000 1.118 49 T CB 0.245 69.188 68.868 0.126 0.000 0.909 49 T HN 0.516 nan 8.240 nan 0.000 0.501 50 K N -0.742 119.752 120.400 0.155 0.000 2.557 50 K HA 0.471 4.791 4.320 -0.001 0.000 0.257 50 K C 0.256 176.977 176.600 0.201 0.000 0.933 50 K CA -0.037 56.350 56.287 0.166 0.000 0.820 50 K CB 1.178 33.790 32.500 0.186 0.000 1.330 50 K HN 0.155 nan 8.250 nan 0.000 0.432 51 G N 1.574 110.494 108.800 0.201 0.000 2.157 51 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.239 51 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.239 51 G C 0.250 175.339 174.900 0.315 0.000 0.982 51 G CA -0.097 45.161 45.100 0.263 0.000 0.650 51 G HN 0.885 nan 8.290 nan 0.000 0.527 52 G N 0.299 109.205 108.800 0.176 0.000 2.504 52 G HA2 0.711 4.671 3.960 -0.001 0.000 0.288 52 G HA3 0.711 4.671 3.960 -0.001 0.000 0.288 52 G C -1.226 173.715 174.900 0.068 0.000 1.182 52 G CA -0.401 44.752 45.100 0.089 0.000 0.894 52 G HN 0.347 nan 8.290 nan 0.000 0.521 53 P HA 0.220 nan 4.420 nan 0.000 0.275 53 P C -0.211 177.003 177.300 -0.144 0.000 1.227 53 P CA -0.311 62.756 63.100 -0.054 0.000 0.781 53 P CB 1.208 32.876 31.700 -0.053 0.000 0.906 54 L N 5.065 126.114 121.223 -0.291 0.000 2.410 54 L HA 0.136 4.475 4.340 -0.001 0.000 0.273 54 L C -1.020 175.443 176.870 -0.677 0.000 1.152 54 L CA -1.401 53.043 54.840 -0.660 0.000 0.855 54 L CB 0.357 41.774 42.059 -1.071 0.000 1.129 54 L HN 0.318 nan 8.230 nan 0.000 0.463 55 P HA 0.047 nan 4.420 nan 0.000 0.255 55 P C -0.728 176.419 177.300 -0.254 0.000 1.357 55 P CA 0.254 63.136 63.100 -0.363 0.000 0.839 55 P CB -0.197 31.354 31.700 -0.248 0.000 1.356 56 F N -2.359 117.422 119.950 -0.282 0.000 2.626 56 F HA 0.785 5.312 4.527 -0.001 0.000 0.311 56 F C -0.510 175.096 175.800 -0.324 0.000 1.088 56 F CA -2.519 55.287 58.000 -0.325 0.000 0.949 56 F CB 0.380 39.136 39.000 -0.406 0.000 1.322 56 F HN -0.191 nan 8.300 nan 0.000 0.461 57 A N 2.871 125.630 122.820 -0.101 0.000 2.567 57 A HA -0.023 4.297 4.320 -0.001 0.000 0.240 57 A C 0.756 178.291 177.584 -0.081 0.000 1.053 57 A CA 0.033 51.962 52.037 -0.180 0.000 0.755 57 A CB -0.288 18.590 19.000 -0.203 0.000 0.978 57 A HN 1.114 nan 8.150 nan 0.000 0.507 58 W N 2.721 123.808 121.300 -0.355 0.000 2.425 58 W HA -0.130 4.530 4.660 -0.001 0.000 0.277 58 W C 0.311 176.800 176.519 -0.050 0.000 1.231 58 W CA 1.647 58.856 57.345 -0.227 0.000 1.248 58 W CB -0.091 29.203 29.460 -0.276 0.000 1.117 58 W HN 0.841 nan 8.180 nan 0.000 0.568 59 D N 1.522 121.866 120.400 -0.094 0.000 2.190 59 D HA -0.249 4.391 4.640 -0.001 0.000 0.200 59 D C 2.064 178.491 176.300 0.212 0.000 0.992 59 D CA 2.190 56.184 54.000 -0.009 0.000 0.854 59 D CB -0.594 40.062 40.800 -0.240 0.000 0.936 59 D HN 0.499 nan 8.370 nan 0.000 0.462 60 I N -2.371 118.257 120.570 0.097 0.000 2.676 60 I HA -0.104 4.066 4.170 -0.001 0.000 0.259 60 I C 1.811 177.987 176.117 0.098 0.000 1.194 60 I CA 0.890 62.395 61.300 0.341 0.000 1.473 60 I CB -0.205 37.924 38.000 0.214 0.000 1.096 60 I HN -0.088 nan 8.210 nan 0.000 0.443 61 L N 1.080 122.070 121.223 -0.387 0.000 2.463 61 L HA 0.051 4.390 4.340 -0.001 0.000 0.219 61 L C 2.805 179.388 176.870 -0.480 0.000 1.088 61 L CA 0.792 55.247 54.840 -0.641 0.000 0.849 61 L CB -0.254 41.101 42.059 -1.174 0.000 1.012 61 L HN 0.357 nan 8.230 nan 0.000 0.468 62 S N 0.709 116.165 115.700 -0.406 0.000 2.383 62 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 62 S C -0.629 174.031 174.600 0.100 0.000 1.030 62 S CA 0.926 59.125 58.200 -0.001 0.000 1.002 62 S CB -1.692 61.682 63.200 0.289 0.000 0.829 62 S HN 0.236 nan 8.310 nan 0.000 0.467 63 P HA 0.092 nan 4.420 nan 0.000 0.233 63 P C 1.050 178.402 177.300 0.087 0.000 1.167 63 P CA 0.663 63.772 63.100 0.015 0.000 0.770 63 P CB -0.032 31.640 31.700 -0.046 0.000 0.837 64 Q N -1.668 118.232 119.800 0.166 0.000 2.424 64 Q HA 0.048 4.387 4.340 -0.001 0.000 0.204 64 Q C 0.896 177.079 176.000 0.304 0.000 0.933 64 Q CA 0.357 56.359 55.803 0.332 0.000 0.929 64 Q CB -1.049 27.904 28.738 0.357 0.000 1.037 64 Q HN 0.263 nan 8.270 nan 0.000 0.511 70 I N 1.680 122.256 120.570 0.011 0.000 2.361 70 I HA 0.015 4.184 4.170 -0.001 0.000 0.251 70 I C -0.913 175.193 176.117 -0.017 0.000 1.133 70 I CA 0.603 61.904 61.300 0.001 0.000 1.413 70 I CB -2.630 35.351 38.000 -0.031 0.000 1.073 70 I HN 0.367 nan 8.210 nan 0.000 0.424 71 P HA -0.165 nan 4.420 nan 0.000 0.219 71 P C 0.865 177.990 177.300 -0.292 0.000 1.146 71 P CA 1.200 64.145 63.100 -0.258 0.000 0.808 71 P CB -0.216 31.041 31.700 -0.739 0.000 0.779 72 F N -0.464 119.435 119.950 -0.084 0.000 2.871 72 F HA 0.186 4.712 4.527 -0.001 0.000 0.317 72 F C 0.530 176.322 175.800 -0.013 0.000 1.193 72 F CA 0.152 58.140 58.000 -0.019 0.000 1.311 72 F CB -0.880 38.148 39.000 0.047 0.000 1.380 72 F HN -0.306 nan 8.300 nan 0.000 0.557 73 T N 0.310 114.911 114.554 0.079 0.000 2.792 73 T HA 0.183 4.532 4.350 -0.001 0.000 0.280 73 T C -0.202 174.555 174.700 0.095 0.000 0.990 73 T CA -0.933 61.216 62.100 0.082 0.000 0.960 73 T CB 1.581 70.512 68.868 0.106 0.000 0.939 73 T HN 0.137 nan 8.240 nan 0.000 0.439 74 K N 3.521 123.945 120.400 0.040 0.000 2.315 74 K HA 0.188 4.508 4.320 -0.001 0.000 0.291 74 K C -1.228 175.370 176.600 -0.003 0.000 1.074 74 K CA -0.188 56.133 56.287 0.056 0.000 0.936 74 K CB 0.128 32.655 32.500 0.045 0.000 1.049 74 K HN 0.547 nan 8.250 nan 0.000 0.471 75 Y N 4.727 125.039 120.300 0.021 0.000 2.330 75 Y HA 0.275 4.825 4.550 -0.001 0.000 0.336 75 Y C -1.792 174.125 175.900 0.030 0.000 1.036 75 Y CA -2.071 56.038 58.100 0.014 0.000 1.125 75 Y CB 1.269 39.720 38.460 -0.015 0.000 1.194 75 Y HN 0.636 nan 8.280 nan 0.000 0.469 76 P HA 0.054 nan 4.420 nan 0.000 0.271 76 P C 0.272 177.642 177.300 0.116 0.000 1.233 76 P CA -0.043 63.111 63.100 0.091 0.000 0.789 76 P CB 0.801 32.532 31.700 0.051 0.000 0.951 77 E N 0.713 120.961 120.200 0.080 0.000 2.150 77 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 77 E C 0.913 177.542 176.600 0.049 0.000 0.985 77 E CA 1.142 57.581 56.400 0.065 0.000 0.814 77 E CB -0.207 29.520 29.700 0.045 0.000 0.752 77 E HN 0.595 nan 8.360 nan 0.000 0.466 78 D N 0.514 120.940 120.400 0.044 0.000 2.363 78 D HA -0.051 4.588 4.640 -0.001 0.000 0.226 78 D C 0.494 176.810 176.300 0.026 0.000 1.020 78 D CA 0.315 54.334 54.000 0.031 0.000 0.892 78 D CB -0.036 40.782 40.800 0.029 0.000 0.900 78 D HN 0.158 nan 8.370 nan 0.000 0.531 79 I N 2.109 122.705 120.570 0.043 0.000 2.411 79 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 79 I C -2.385 173.731 176.117 -0.001 0.000 1.012 79 I CA -2.422 58.889 61.300 0.019 0.000 1.119 79 I CB 2.170 40.205 38.000 0.058 0.000 1.261 79 I HN -0.321 nan 8.210 nan 0.000 0.448 80 P HA -0.042 nan 4.420 nan 0.000 0.267 80 P C -0.711 176.380 177.300 -0.349 0.000 1.205 80 P CA 0.019 63.033 63.100 -0.142 0.000 0.765 80 P CB 0.924 32.570 31.700 -0.090 0.000 0.828 81 D N 2.842 122.973 120.400 -0.448 0.000 2.453 81 D HA -0.013 4.627 4.640 -0.001 0.000 0.223 81 D C 1.027 177.052 176.300 -0.457 0.000 1.183 81 D CA -0.486 53.031 54.000 -0.805 0.000 0.933 81 D CB -0.126 40.337 40.800 -0.560 0.000 1.038 81 D HN 0.320 nan 8.370 nan 0.000 0.513 82 Y N 3.442 123.428 120.300 -0.524 0.000 2.081 82 Y HA -0.318 4.232 4.550 -0.001 0.000 0.280 82 Y C 1.838 177.506 175.900 -0.387 0.000 1.163 82 Y CA 1.790 59.676 58.100 -0.356 0.000 1.135 82 Y CB -0.023 38.259 38.460 -0.297 0.000 0.970 82 Y HN 0.260 nan 8.280 nan 0.000 0.498 83 V N 0.604 120.315 119.914 -0.337 0.000 2.307 83 V HA -0.303 3.816 4.120 -0.001 0.000 0.245 83 V C 2.262 178.172 176.094 -0.307 0.000 1.045 83 V CA 2.330 64.293 62.300 -0.563 0.000 1.024 83 V CB -0.566 30.849 31.823 -0.680 0.000 0.651 83 V HN 0.351 nan 8.190 nan 0.000 0.449 84 K N -0.400 119.890 120.400 -0.184 0.000 2.097 84 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 84 K C 2.261 178.894 176.600 0.055 0.000 1.049 84 K CA 1.487 57.788 56.287 0.022 0.000 0.933 84 K CB -0.219 32.229 32.500 -0.087 0.000 0.717 84 K HN 0.521 nan 8.250 nan 0.000 0.442 85 Q N 0.355 120.082 119.800 -0.122 0.000 2.181 85 Q HA -0.148 4.192 4.340 -0.001 0.000 0.205 85 Q C 2.146 178.053 176.000 -0.155 0.000 0.980 85 Q CA 1.789 57.513 55.803 -0.131 0.000 0.862 85 Q CB -0.108 28.502 28.738 -0.215 0.000 0.905 85 Q HN 0.359 nan 8.270 nan 0.000 0.429 86 S N -0.365 115.162 115.700 -0.290 0.000 2.442 86 S HA -0.090 4.380 4.470 -0.001 0.000 0.236 86 S C 0.491 174.906 174.600 -0.309 0.000 1.007 86 S CA 0.206 58.187 58.200 -0.365 0.000 0.965 86 S CB -0.260 62.633 63.200 -0.511 0.000 0.773 86 S HN 0.116 nan 8.310 nan 0.000 0.504 87 F N 2.667 122.634 119.950 0.028 0.000 2.380 87 F HA 0.378 4.904 4.527 -0.001 0.000 0.325 87 F C -0.849 174.982 175.800 0.053 0.000 1.136 87 F CA -2.192 55.865 58.000 0.095 0.000 1.171 87 F CB 0.398 39.501 39.000 0.171 0.000 1.230 87 F HN -0.087 nan 8.300 nan 0.000 0.554 88 P HA -0.093 nan 4.420 nan 0.000 0.233 88 P C 0.656 178.102 177.300 0.243 0.000 1.167 88 P CA 1.072 64.372 63.100 0.334 0.000 0.770 88 P CB 0.235 32.051 31.700 0.194 0.000 0.837 89 E N 0.529 120.778 120.200 0.082 0.000 2.097 89 E HA 0.050 4.399 4.350 -0.001 0.000 0.196 89 E C 1.470 178.042 176.600 -0.048 0.000 1.000 89 E CA 1.621 58.028 56.400 0.012 0.000 0.804 89 E CB -0.894 28.785 29.700 -0.035 0.000 0.740 89 E HN 0.393 nan 8.360 nan 0.000 0.454 90 G N -0.934 107.675 108.800 -0.318 0.000 2.582 90 G HA2 0.054 4.013 3.960 -0.001 0.000 0.222 90 G HA3 0.054 4.013 3.960 -0.001 0.000 0.222 90 G C -0.539 174.246 174.900 -0.191 0.000 1.311 90 G CA -0.501 44.273 45.100 -0.545 0.000 0.915 90 G HN 0.459 nan 8.290 nan 0.000 0.528 91 F N -2.390 117.393 119.950 -0.279 0.000 2.877 91 F HA 0.913 5.439 4.527 -0.001 0.000 0.319 91 F C -0.137 175.685 175.800 0.036 0.000 1.174 91 F CA -0.154 57.793 58.000 -0.089 0.000 0.903 91 F CB 1.200 40.174 39.000 -0.043 0.000 1.357 91 F HN 1.562 nan 8.300 nan 0.000 0.472 92 T N -1.209 113.311 114.554 -0.056 0.000 2.896 92 T HA 0.755 5.105 4.350 -0.001 0.000 0.297 92 T C -1.677 173.078 174.700 0.093 0.000 1.108 92 T CA -0.607 61.362 62.100 -0.219 0.000 1.004 92 T CB 2.299 71.089 68.868 -0.131 0.000 1.159 92 T HN 1.369 nan 8.240 nan 0.000 0.499 93 W N 0.198 121.432 121.300 -0.110 0.000 3.032 93 W HA 0.754 5.414 4.660 -0.001 0.000 0.335 93 W C -1.479 174.941 176.519 -0.165 0.000 1.154 93 W CA -0.972 56.307 57.345 -0.110 0.000 1.204 93 W CB 1.034 30.441 29.460 -0.088 0.000 1.416 93 W HN 0.772 nan 8.180 nan 0.000 0.521 94 E N 2.509 122.793 120.200 0.141 0.000 2.210 94 E HA 0.503 4.853 4.350 -0.001 0.000 0.266 94 E C -1.042 175.595 176.600 0.062 0.000 0.883 94 E CA -1.020 55.404 56.400 0.040 0.000 0.761 94 E CB 3.393 33.063 29.700 -0.050 0.000 1.156 94 E HN 0.398 nan 8.360 nan 0.000 0.412 95 R N 3.413 123.958 120.500 0.074 0.000 2.686 95 R HA 0.548 4.887 4.340 -0.001 0.000 0.283 95 R C -1.436 174.766 176.300 -0.164 0.000 0.978 95 R CA -0.522 55.544 56.100 -0.056 0.000 0.897 95 R CB 1.155 31.457 30.300 0.003 0.000 1.192 95 R HN 0.544 nan 8.270 nan 0.000 0.457 96 I N 4.878 125.309 120.570 -0.232 0.000 2.406 96 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 96 I C -0.522 175.388 176.117 -0.346 0.000 0.999 96 I CA -0.804 60.352 61.300 -0.239 0.000 1.124 96 I CB 2.120 40.018 38.000 -0.171 0.000 1.289 96 I HN 0.507 nan 8.210 nan 0.000 0.441 97 M N 6.110 125.490 119.600 -0.366 0.000 2.125 97 M HA 0.390 4.869 4.480 -0.001 0.000 0.321 97 M C -0.934 175.168 176.300 -0.330 0.000 0.983 97 M CA -0.440 54.572 55.300 -0.481 0.000 0.934 97 M CB 1.368 33.628 32.600 -0.566 0.000 1.542 97 M HN 0.389 nan 8.290 nan 0.000 0.424 98 N N 3.544 122.065 118.700 -0.299 0.000 2.469 98 N HA 0.425 5.164 4.740 -0.001 0.000 0.253 98 N C -1.407 173.971 175.510 -0.221 0.000 0.970 98 N CA -0.121 52.826 53.050 -0.173 0.000 0.940 98 N CB 1.098 39.533 38.487 -0.087 0.000 1.128 98 N HN 0.410 nan 8.380 nan 0.000 0.503 99 F N 0.862 120.786 119.950 -0.043 0.000 2.375 99 F HA 0.131 4.658 4.527 -0.001 0.000 0.333 99 F C 2.128 177.905 175.800 -0.039 0.000 1.104 99 F CA -0.691 57.254 58.000 -0.091 0.000 1.149 99 F CB 1.134 40.091 39.000 -0.071 0.000 1.190 99 F HN 0.481 nan 8.300 nan 0.000 0.533 100 E N -0.055 120.221 120.200 0.125 0.000 2.333 100 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 100 E C 0.445 177.168 176.600 0.205 0.000 1.007 100 E CA 1.445 57.933 56.400 0.146 0.000 0.845 100 E CB -0.417 29.364 29.700 0.134 0.000 0.766 100 E HN 0.691 nan 8.360 nan 0.000 0.507 101 D N -0.466 120.125 120.400 0.318 0.000 2.342 101 D HA 0.134 4.774 4.640 -0.001 0.000 0.221 101 D C 1.264 177.653 176.300 0.149 0.000 1.101 101 D CA 0.382 54.528 54.000 0.243 0.000 0.837 101 D CB 0.540 41.512 40.800 0.286 0.000 0.938 101 D HN 0.336 nan 8.370 nan 0.000 0.508 102 G N -0.492 108.384 108.800 0.128 0.000 2.213 102 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.226 102 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.226 102 G C 0.548 175.442 174.900 -0.010 0.000 0.992 102 G CA -0.031 45.100 45.100 0.052 0.000 0.632 102 G HN 0.805 nan 8.290 nan 0.000 0.511 103 A N -0.011 122.783 122.820 -0.045 0.000 2.462 103 A HA 0.645 4.964 4.320 -0.001 0.000 0.243 103 A C 0.290 177.805 177.584 -0.115 0.000 1.076 103 A CA 0.811 52.637 52.037 -0.351 0.000 0.773 103 A CB 0.892 19.267 19.000 -1.041 0.000 1.010 103 A HN 1.241 nan 8.150 nan 0.000 0.493 104 V N 1.525 121.305 119.914 -0.223 0.000 2.789 104 V HA 0.474 4.594 4.120 -0.001 0.000 0.311 104 V C -0.395 175.623 176.094 -0.126 0.000 1.073 104 V CA -0.531 61.709 62.300 -0.100 0.000 0.921 104 V CB 1.690 33.453 31.823 -0.101 0.000 1.009 104 V HN 1.069 nan 8.190 nan 0.000 0.426 105 C N 2.482 121.719 119.300 -0.105 0.000 2.626 105 C HA 0.828 5.287 4.460 -0.001 0.000 0.310 105 C C 0.205 175.020 174.990 -0.292 0.000 1.191 105 C CA -0.674 58.203 59.018 -0.236 0.000 1.517 105 C CB 1.833 29.447 27.740 -0.210 0.000 2.102 105 C HN 0.976 nan 8.230 nan 0.000 0.479 106 T N 0.053 114.400 114.554 -0.345 0.000 2.812 106 T HA 0.787 5.137 4.350 -0.001 0.000 0.282 106 T C -0.891 173.633 174.700 -0.295 0.000 0.990 106 T CA -0.502 61.444 62.100 -0.257 0.000 0.960 106 T CB 1.132 69.892 68.868 -0.179 0.000 0.948 106 T HN 0.477 nan 8.240 nan 0.000 0.438 107 V N 2.557 122.361 119.914 -0.184 0.000 2.709 107 V HA 0.828 4.947 4.120 -0.001 0.000 0.308 107 V C -0.177 175.833 176.094 -0.140 0.000 1.062 107 V CA -0.942 61.297 62.300 -0.102 0.000 0.901 107 V CB 1.999 33.888 31.823 0.109 0.000 1.003 107 V HN 1.213 nan 8.190 nan 0.000 0.425 108 S N 2.845 118.383 115.700 -0.269 0.000 2.538 108 S HA 0.752 5.222 4.470 -0.001 0.000 0.288 108 S C -0.934 173.272 174.600 -0.657 0.000 1.108 108 S CA -0.801 57.153 58.200 -0.411 0.000 0.971 108 S CB 1.855 64.913 63.200 -0.238 0.000 1.041 108 S HN 0.918 nan 8.310 nan 0.000 0.483 109 N N 0.728 118.808 118.700 -1.034 0.000 2.312 109 N HA 0.507 5.246 4.740 -0.001 0.000 0.296 109 N C -2.181 172.946 175.510 -0.639 0.000 1.193 109 N CA -0.601 51.824 53.050 -1.041 0.000 0.773 109 N CB 2.162 39.389 38.487 -2.101 0.000 1.435 109 N HN 0.732 nan 8.380 nan 0.000 0.484 110 D N 1.268 121.458 120.400 -0.350 0.000 2.686 110 D HA 0.249 4.889 4.640 -0.001 0.000 0.249 110 D C -1.441 174.831 176.300 -0.046 0.000 1.260 110 D CA -0.307 53.574 54.000 -0.198 0.000 0.910 110 D CB 1.561 42.323 40.800 -0.063 0.000 1.323 110 D HN 0.458 nan 8.370 nan 0.000 0.561 111 S N 1.819 117.419 115.700 -0.167 0.000 2.438 111 S HA 0.516 4.986 4.470 -0.001 0.000 0.316 111 S C -0.125 174.680 174.600 0.342 0.000 1.084 111 S CA -0.661 57.641 58.200 0.170 0.000 1.107 111 S CB 1.297 64.479 63.200 -0.029 0.000 0.981 111 S HN 0.542 nan 8.310 nan 0.000 0.466 112 S N 3.039 119.021 115.700 0.470 0.000 2.638 112 S HA 0.824 5.293 4.470 -0.001 0.000 0.302 112 S C -0.659 174.294 174.600 0.587 0.000 1.096 112 S CA -0.837 57.656 58.200 0.487 0.000 0.953 112 S CB 1.347 64.727 63.200 0.301 0.000 1.107 112 S HN 0.671 nan 8.310 nan 0.000 0.503 113 I N 0.449 121.317 120.570 0.498 0.000 2.730 113 I HA 0.540 4.710 4.170 -0.001 0.000 0.298 113 I C -1.558 174.637 176.117 0.131 0.000 1.089 113 I CA -0.664 60.797 61.300 0.267 0.000 1.041 113 I CB 2.105 40.198 38.000 0.155 0.000 1.235 113 I HN 0.934 nan 8.210 nan 0.000 0.423 114 Q N 5.636 125.448 119.800 0.020 0.000 2.444 114 Q HA 0.482 4.821 4.340 -0.001 0.000 0.251 114 Q C 0.026 176.001 176.000 -0.043 0.000 0.939 114 Q CA 0.273 56.086 55.803 0.017 0.000 0.740 114 Q CB 1.470 30.237 28.738 0.049 0.000 1.308 114 Q HN 1.044 nan 8.270 nan 0.000 0.461 115 G N 3.866 112.637 108.800 -0.048 0.000 2.601 115 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.306 115 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.306 115 G C 0.432 175.250 174.900 -0.136 0.000 1.172 115 G CA 0.460 45.520 45.100 -0.066 0.000 0.966 115 G HN 0.655 nan 8.290 nan 0.000 0.542 116 N N 0.479 119.104 118.700 -0.126 0.000 2.230 116 N HA 0.206 4.946 4.740 -0.001 0.000 0.202 116 N C -0.299 175.090 175.510 -0.202 0.000 1.119 116 N CA 0.630 53.583 53.050 -0.162 0.000 0.851 116 N CB 0.133 38.573 38.487 -0.078 0.000 0.990 116 N HN 0.636 nan 8.380 nan 0.000 0.497 117 C N 0.904 120.085 119.300 -0.199 0.000 2.408 117 C HA 0.591 5.051 4.460 -0.001 0.000 0.321 117 C C -0.730 174.164 174.990 -0.160 0.000 1.245 117 C CA -0.764 58.176 59.018 -0.129 0.000 1.523 117 C CB -0.446 27.281 27.740 -0.023 0.000 2.178 117 C HN 0.106 nan 8.230 nan 0.000 0.488 118 F N 3.076 123.037 119.950 0.018 0.000 2.379 118 F HA 0.526 5.053 4.527 -0.001 0.000 0.332 118 F C 0.958 176.636 175.800 -0.203 0.000 1.096 118 F CA -0.018 57.923 58.000 -0.097 0.000 1.105 118 F CB 1.761 40.661 39.000 -0.166 0.000 1.189 118 F HN 0.459 nan 8.300 nan 0.000 0.515 119 T N 3.155 117.754 114.554 0.074 0.000 2.840 119 T HA 0.417 4.766 4.350 -0.001 0.000 0.287 119 T C -1.476 173.278 174.700 0.091 0.000 0.991 119 T CA -0.498 61.626 62.100 0.040 0.000 0.964 119 T CB 0.242 69.244 68.868 0.224 0.000 0.954 119 T HN 0.132 nan 8.240 nan 0.000 0.438 120 Y N 2.106 122.503 120.300 0.161 0.000 2.328 120 Y HA 0.455 5.004 4.550 -0.001 0.000 0.337 120 Y C 0.367 176.258 175.900 -0.016 0.000 0.966 120 Y CA -1.380 56.774 58.100 0.090 0.000 1.136 120 Y CB 0.540 39.061 38.460 0.102 0.000 1.170 120 Y HN 0.636 nan 8.280 nan 0.000 0.470 121 H N 1.468 120.681 119.070 0.238 0.000 2.488 121 H HA 0.697 5.253 4.556 -0.001 0.000 0.322 121 H C -0.872 174.473 175.328 0.027 0.000 1.078 121 H CA -0.653 55.496 56.048 0.168 0.000 1.260 121 H CB 1.234 31.052 29.762 0.093 0.000 1.425 121 H HN 0.406 nan 8.280 nan 0.000 0.471 122 V N 4.217 124.209 119.914 0.130 0.000 2.656 122 V HA 0.349 4.468 4.120 -0.001 0.000 0.307 122 V C -0.451 175.676 176.094 0.055 0.000 1.051 122 V CA -1.027 61.284 62.300 0.018 0.000 0.893 122 V CB 1.894 33.753 31.823 0.061 0.000 0.999 122 V HN 0.611 nan 8.190 nan 0.000 0.426 123 K N 3.718 124.116 120.400 -0.003 0.000 2.358 123 K HA 0.542 4.861 4.320 -0.001 0.000 0.260 123 K C -1.365 175.283 176.600 0.079 0.000 0.956 123 K CA -0.322 55.980 56.287 0.024 0.000 0.834 123 K CB 2.303 34.789 32.500 -0.022 0.000 1.102 123 K HN 0.605 nan 8.250 nan 0.000 0.431 124 F N 1.281 121.213 119.950 -0.030 0.000 2.482 124 F HA 0.356 4.883 4.527 -0.001 0.000 0.331 124 F C -0.369 175.451 175.800 0.033 0.000 1.115 124 F CA -0.514 57.512 58.000 0.044 0.000 0.955 124 F CB 1.752 40.870 39.000 0.197 0.000 1.136 124 F HN 0.325 nan 8.300 nan 0.000 0.452 125 S N 4.298 119.752 115.700 -0.409 0.000 2.756 125 S HA 0.777 5.247 4.470 -0.001 0.000 0.303 125 S C -0.635 173.745 174.600 -0.367 0.000 1.135 125 S CA -0.228 57.848 58.200 -0.206 0.000 1.066 125 S CB 0.536 63.659 63.200 -0.129 0.000 1.008 125 S HN 1.135 nan 8.310 nan 0.000 0.482 126 G N 3.415 112.182 108.800 -0.054 0.000 2.591 126 G HA2 0.761 4.721 3.960 -0.001 0.000 0.306 126 G HA3 0.761 4.721 3.960 -0.001 0.000 0.306 126 G C -1.398 173.618 174.900 0.193 0.000 1.334 126 G CA -0.738 44.422 45.100 0.100 0.000 0.981 126 G HN 1.006 nan 8.290 nan 0.000 0.491 127 L N -1.187 120.035 121.223 -0.002 0.000 2.765 127 L HA 0.752 5.092 4.340 -0.001 0.000 0.263 127 L C 0.057 176.806 176.870 -0.201 0.000 1.068 127 L CA -1.281 53.563 54.840 0.008 0.000 0.903 127 L CB 1.017 43.090 42.059 0.023 0.000 1.512 127 L HN 0.418 nan 8.230 nan 0.000 0.404 128 N N -1.321 117.337 118.700 -0.070 0.000 2.782 128 N HA -0.207 4.533 4.740 -0.001 0.000 0.251 128 N C -0.956 174.481 175.510 -0.122 0.000 1.101 128 N CA 0.940 53.937 53.050 -0.088 0.000 0.764 128 N CB -1.600 36.820 38.487 -0.113 0.000 1.122 128 N HN 0.592 nan 8.380 nan 0.000 0.561 129 F N 1.227 121.177 119.950 -0.001 0.000 2.466 129 F HA 0.272 4.798 4.527 -0.001 0.000 0.363 129 F C -1.432 174.356 175.800 -0.020 0.000 1.109 129 F CA -1.878 56.102 58.000 -0.033 0.000 1.161 129 F CB 0.420 39.374 39.000 -0.077 0.000 1.117 129 F HN -0.134 nan 8.300 nan 0.000 0.539 130 P HA -0.044 nan 4.420 nan 0.000 0.262 130 P C -1.742 175.594 177.300 0.061 0.000 1.182 130 P CA -0.842 62.303 63.100 0.075 0.000 0.761 130 P CB 0.264 31.992 31.700 0.047 0.000 0.795 131 P HA -0.208 nan 4.420 nan 0.000 0.217 131 P C 0.384 177.686 177.300 0.002 0.000 1.148 131 P CA 1.672 64.790 63.100 0.031 0.000 0.828 131 P CB 0.106 31.825 31.700 0.032 0.000 0.783 132 N N -0.390 118.307 118.700 -0.005 0.000 2.268 132 N HA 0.107 4.846 4.740 -0.001 0.000 0.204 132 N C 1.136 176.616 175.510 -0.050 0.000 1.124 132 N CA 0.203 53.238 53.050 -0.025 0.000 0.838 132 N CB 0.194 38.671 38.487 -0.016 0.000 0.994 132 N HN 0.151 nan 8.380 nan 0.000 0.489 133 G N 1.191 109.957 108.800 -0.056 0.000 2.580 133 G HA2 0.237 4.196 3.960 -0.001 0.000 0.278 133 G HA3 0.237 4.196 3.960 -0.001 0.000 0.278 133 G C -1.489 173.292 174.900 -0.199 0.000 1.212 133 G CA -0.939 44.090 45.100 -0.118 0.000 0.939 133 G HN -0.084 nan 8.290 nan 0.000 0.513 134 P HA -0.101 nan 4.420 nan 0.000 0.217 134 P C 1.892 178.993 177.300 -0.332 0.000 1.148 134 P CA 0.518 63.382 63.100 -0.394 0.000 0.828 134 P CB 0.167 31.453 31.700 -0.691 0.000 0.783 135 V N -1.243 118.469 119.914 -0.336 0.000 2.346 135 V HA -0.157 3.963 4.120 -0.001 0.000 0.244 135 V C 2.189 178.144 176.094 -0.231 0.000 1.037 135 V CA 1.563 63.677 62.300 -0.311 0.000 1.029 135 V CB -0.943 30.583 31.823 -0.497 0.000 0.663 135 V HN 0.067 nan 8.190 nan 0.000 0.454 136 M N -0.571 118.929 119.600 -0.165 0.000 2.476 136 M HA -0.002 4.477 4.480 -0.001 0.000 0.262 136 M C 1.807 178.048 176.300 -0.097 0.000 1.079 136 M CA 1.140 56.383 55.300 -0.094 0.000 1.104 136 M CB -0.873 31.707 32.600 -0.032 0.000 1.409 136 M HN 0.318 nan 8.290 nan 0.000 0.467 137 Q N 0.541 120.270 119.800 -0.119 0.000 2.319 137 Q HA 0.127 4.467 4.340 -0.001 0.000 0.202 137 Q C -0.041 175.882 176.000 -0.129 0.000 0.896 137 Q CA 0.058 55.797 55.803 -0.108 0.000 0.942 137 Q CB 0.327 29.005 28.738 -0.100 0.000 1.083 137 Q HN 0.458 nan 8.270 nan 0.000 0.510 138 K N 0.970 121.272 120.400 -0.163 0.000 3.244 138 K HA -0.153 4.167 4.320 -0.001 0.000 0.270 138 K C 0.149 176.648 176.600 -0.168 0.000 1.016 138 K CA 0.273 56.447 56.287 -0.188 0.000 0.754 138 K CB -0.558 31.826 32.500 -0.192 0.000 1.326 138 K HN -0.012 nan 8.250 nan 0.000 0.465 139 K N 0.035 120.333 120.400 -0.170 0.000 2.399 139 K HA 0.027 4.346 4.320 -0.001 0.000 0.204 139 K C 0.739 177.249 176.600 -0.150 0.000 1.023 139 K CA 0.455 56.655 56.287 -0.145 0.000 1.127 139 K CB 0.771 33.189 32.500 -0.138 0.000 0.856 139 K HN 0.555 nan 8.250 nan 0.000 0.514 140 T N -1.071 113.378 114.554 -0.175 0.000 2.922 140 T HA 0.319 4.668 4.350 -0.001 0.000 0.285 140 T C 0.304 174.911 174.700 -0.155 0.000 1.005 140 T CA -0.557 61.442 62.100 -0.168 0.000 1.061 140 T CB 1.360 70.109 68.868 -0.198 0.000 1.007 140 T HN 0.057 nan 8.240 nan 0.000 0.502 141 Q N 1.323 121.043 119.800 -0.133 0.000 2.506 141 Q HA 0.485 4.825 4.340 -0.001 0.000 0.380 141 Q C 0.403 176.365 176.000 -0.064 0.000 0.867 141 Q CA -0.723 55.029 55.803 -0.084 0.000 1.093 141 Q CB 0.847 29.552 28.738 -0.055 0.000 1.388 141 Q HN 1.330 nan 8.270 nan 0.000 0.400 142 G N 0.498 109.229 108.800 -0.116 0.000 2.699 142 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.686 142 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.686 142 G C -1.285 173.546 174.900 -0.115 0.000 1.301 142 G CA -1.123 43.941 45.100 -0.061 0.000 0.816 142 G HN 0.281 nan 8.290 nan 0.000 0.595 143 W N 0.992 122.346 121.300 0.091 0.000 2.365 143 W HA 0.577 5.237 4.660 -0.001 0.000 0.316 143 W C 0.866 177.421 176.519 0.060 0.000 1.164 143 W CA -0.605 56.782 57.345 0.071 0.000 1.204 143 W CB 0.891 30.367 29.460 0.026 0.000 1.213 143 W HN 0.501 nan 8.180 nan 0.000 0.539 144 E N 3.925 124.315 120.200 0.316 0.000 2.404 144 E HA 0.075 4.424 4.350 -0.001 0.000 0.261 144 E C -1.832 174.862 176.600 0.157 0.000 1.074 144 E CA -1.330 55.195 56.400 0.208 0.000 0.917 144 E CB -0.057 29.756 29.700 0.187 0.000 0.965 144 E HN 0.074 nan 8.360 nan 0.000 0.433 145 P HA -0.043 nan 4.420 nan 0.000 0.267 145 P C -0.456 176.853 177.300 0.015 0.000 1.200 145 P CA 0.153 63.283 63.100 0.051 0.000 0.772 145 P CB 0.625 32.348 31.700 0.038 0.000 0.855 146 S N 0.296 115.976 115.700 -0.034 0.000 2.715 146 S HA 0.665 5.135 4.470 -0.001 0.000 0.307 146 S C -0.567 173.996 174.600 -0.062 0.000 1.119 146 S CA -0.823 57.335 58.200 -0.070 0.000 0.937 146 S CB 1.605 64.699 63.200 -0.177 0.000 1.150 146 S HN 0.387 nan 8.310 nan 0.000 0.521 147 S N 0.238 115.909 115.700 -0.048 0.000 2.775 147 S HA 0.321 4.791 4.470 -0.001 0.000 0.277 147 S C -1.157 173.449 174.600 0.011 0.000 1.156 147 S CA -0.500 57.697 58.200 -0.005 0.000 1.081 147 S CB 0.548 63.757 63.200 0.015 0.000 1.054 147 S HN 0.754 nan 8.310 nan 0.000 0.482 148 E N 3.378 123.552 120.200 -0.042 0.000 2.229 148 E HA 0.220 4.570 4.350 -0.001 0.000 0.283 148 E C -0.071 176.425 176.600 -0.174 0.000 1.030 148 E CA -0.693 55.641 56.400 -0.111 0.000 0.836 148 E CB 0.595 30.207 29.700 -0.147 0.000 1.068 148 E HN 0.428 nan 8.360 nan 0.000 0.401 149 R N 5.551 125.895 120.500 -0.259 0.000 2.234 149 R HA 0.270 4.609 4.340 -0.001 0.000 0.324 149 R C -1.311 174.658 176.300 -0.550 0.000 1.054 149 R CA -0.217 55.509 56.100 -0.623 0.000 0.912 149 R CB -0.199 29.843 30.300 -0.428 0.000 1.030 149 R HN 0.561 nan 8.270 nan 0.000 0.455 150 L N 6.443 127.201 121.223 -0.775 0.000 2.362 150 L HA 0.650 4.989 4.340 -0.001 0.000 0.271 150 L C -0.478 176.158 176.870 -0.390 0.000 1.002 150 L CA -0.951 53.556 54.840 -0.556 0.000 0.818 150 L CB 1.643 43.267 42.059 -0.725 0.000 1.298 150 L HN 0.620 nan 8.230 nan 0.000 0.420 151 F N 0.494 120.257 119.950 -0.312 0.000 2.686 151 F HA 0.918 5.445 4.527 -0.001 0.000 0.311 151 F C -0.925 174.839 175.800 -0.060 0.000 1.128 151 F CA -1.147 56.789 58.000 -0.107 0.000 0.946 151 F CB 1.263 40.274 39.000 0.019 0.000 1.336 151 F HN 0.461 nan 8.300 nan 0.000 0.457 152 A N 2.211 125.004 122.820 -0.045 0.000 2.304 152 A HA 0.892 5.212 4.320 -0.001 0.000 0.301 152 A C -0.621 176.913 177.584 -0.083 0.000 1.132 152 A CA -0.797 51.147 52.037 -0.156 0.000 0.819 152 A CB 1.096 20.093 19.000 -0.006 0.000 1.094 152 A HN 1.012 nan 8.150 nan 0.000 0.492 153 R N 1.040 121.450 120.500 -0.150 0.000 2.633 153 R HA 0.443 4.783 4.340 -0.001 0.000 0.256 153 R C 0.352 176.628 176.300 -0.039 0.000 1.131 153 R CA 0.382 56.463 56.100 -0.031 0.000 0.994 153 R CB 0.830 31.135 30.300 0.009 0.000 1.261 153 R HN 2.130 nan 8.270 nan 0.000 0.446 154 G N 1.984 110.790 108.800 0.009 0.000 2.296 154 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.282 154 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.282 154 G C 0.859 175.771 174.900 0.019 0.000 1.014 154 G CA 1.055 46.162 45.100 0.012 0.000 0.812 154 G HN 1.781 nan 8.290 nan 0.000 0.508 155 G N -2.122 106.696 108.800 0.031 0.000 2.179 155 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 155 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 155 G C 0.399 175.378 174.900 0.131 0.000 0.977 155 G CA 1.169 46.319 45.100 0.084 0.000 0.641 155 G HN 1.104 nan 8.290 nan 0.000 0.533 156 M N -0.315 119.279 119.600 -0.011 0.000 2.598 156 M HA 0.747 5.226 4.480 -0.001 0.000 0.317 156 M C -0.269 175.778 176.300 -0.423 0.000 1.201 156 M CA -1.052 54.173 55.300 -0.125 0.000 0.971 156 M CB 1.939 34.483 32.600 -0.093 0.000 1.657 156 M HN 0.093 nan 8.290 nan 0.000 0.470 157 L N 2.597 123.413 121.223 -0.679 0.000 2.296 157 L HA 0.618 4.957 4.340 -0.001 0.000 0.286 157 L C -1.292 175.371 176.870 -0.344 0.000 1.023 157 L CA -0.092 54.361 54.840 -0.645 0.000 0.812 157 L CB 0.838 42.359 42.059 -0.896 0.000 1.223 157 L HN 0.551 nan 8.230 nan 0.000 0.421 158 I N 4.517 124.773 120.570 -0.524 0.000 2.406 158 I HA 0.587 4.757 4.170 -0.001 0.000 0.290 158 I C 0.339 176.285 176.117 -0.285 0.000 0.999 158 I CA -0.583 60.453 61.300 -0.440 0.000 1.124 158 I CB 1.836 39.450 38.000 -0.643 0.000 1.289 158 I HN 0.736 nan 8.210 nan 0.000 0.441 159 G N 4.994 113.718 108.800 -0.127 0.000 2.513 159 G HA2 0.480 4.440 3.960 -0.001 0.000 0.317 159 G HA3 0.480 4.440 3.960 -0.001 0.000 0.317 159 G C -1.075 173.756 174.900 -0.114 0.000 1.277 159 G CA -0.517 44.530 45.100 -0.088 0.000 0.955 159 G HN 0.554 nan 8.290 nan 0.000 0.484 160 N N 1.263 119.878 118.700 -0.143 0.000 2.284 160 N HA 0.408 5.147 4.740 -0.001 0.000 0.300 160 N C -1.418 173.937 175.510 -0.258 0.000 1.047 160 N CA -0.635 52.295 53.050 -0.200 0.000 0.821 160 N CB 2.522 40.881 38.487 -0.213 0.000 1.337 160 N HN 0.475 nan 8.380 nan 0.000 0.482 161 N N 1.432 119.950 118.700 -0.304 0.000 2.369 161 N HA 0.340 5.079 4.740 -0.001 0.000 0.287 161 N C -1.683 173.609 175.510 -0.364 0.000 1.067 161 N CA -0.394 52.474 53.050 -0.303 0.000 0.888 161 N CB 1.157 39.478 38.487 -0.277 0.000 1.616 161 N HN 0.316 nan 8.380 nan 0.000 0.482 162 F N 3.455 123.347 119.950 -0.097 0.000 2.377 162 F HA 0.368 4.894 4.527 -0.001 0.000 0.360 162 F C 0.961 176.686 175.800 -0.125 0.000 1.147 162 F CA -0.526 57.424 58.000 -0.083 0.000 1.170 162 F CB 0.532 39.502 39.000 -0.050 0.000 1.339 162 F HN 0.150 nan 8.300 nan 0.000 0.552 163 M N 2.455 122.032 119.600 -0.039 0.000 2.283 163 M HA 0.696 5.175 4.480 -0.001 0.000 0.314 163 M C -0.128 176.281 176.300 0.182 0.000 1.153 163 M CA -0.466 54.794 55.300 -0.067 0.000 1.084 163 M CB 1.559 33.863 32.600 -0.494 0.000 1.468 163 M HN 0.488 nan 8.290 nan 0.000 0.474 164 A N 2.117 125.139 122.820 0.336 0.000 2.513 164 A HA 0.696 5.016 4.320 -0.001 0.000 0.296 164 A C -1.483 176.286 177.584 0.308 0.000 1.052 164 A CA -0.684 51.528 52.037 0.292 0.000 0.714 164 A CB 1.211 20.308 19.000 0.161 0.000 1.279 164 A HN 0.768 nan 8.150 nan 0.000 0.397 165 L N 2.266 123.563 121.223 0.123 0.000 2.295 165 L HA 0.418 4.758 4.340 -0.001 0.000 0.285 165 L C 0.273 177.163 176.870 0.033 0.000 1.035 165 L CA -0.592 54.178 54.840 -0.116 0.000 0.806 165 L CB 1.725 43.604 42.059 -0.300 0.000 1.214 165 L HN 0.715 nan 8.230 nan 0.000 0.426 166 K N 3.769 124.144 120.400 -0.042 0.000 2.350 166 K HA 0.412 4.732 4.320 -0.001 0.000 0.279 166 K C -0.810 175.713 176.600 -0.129 0.000 1.027 166 K CA -0.169 56.033 56.287 -0.141 0.000 0.969 166 K CB 0.782 33.218 32.500 -0.106 0.000 0.954 166 K HN 0.409 nan 8.250 nan 0.000 0.474 167 L N 2.125 123.256 121.223 -0.153 0.000 2.334 167 L HA 0.244 4.583 4.340 -0.001 0.000 0.275 167 L C 0.478 177.288 176.870 -0.101 0.000 1.036 167 L CA -0.690 54.085 54.840 -0.108 0.000 0.807 167 L CB 1.426 43.437 42.059 -0.080 0.000 1.231 167 L HN 0.667 nan 8.230 nan 0.000 0.438 168 E N 1.674 121.821 120.200 -0.088 0.000 2.417 168 E HA 0.184 4.533 4.350 -0.001 0.000 0.261 168 E C 0.821 177.385 176.600 -0.061 0.000 1.000 168 E CA 0.819 57.178 56.400 -0.069 0.000 0.919 168 E CB 0.405 30.066 29.700 -0.066 0.000 0.955 168 E HN 0.801 nan 8.360 nan 0.000 0.455 169 G N 2.797 111.566 108.800 -0.051 0.000 2.157 169 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.239 169 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.239 169 G C 0.512 175.386 174.900 -0.044 0.000 0.982 169 G CA -0.116 44.960 45.100 -0.041 0.000 0.650 169 G HN 1.465 nan 8.290 nan 0.000 0.527 170 G N -1.652 107.109 108.800 -0.065 0.000 2.699 170 G HA2 0.541 4.501 3.960 -0.001 0.000 0.686 170 G HA3 0.541 4.501 3.960 -0.001 0.000 0.686 170 G C 1.071 175.916 174.900 -0.092 0.000 1.301 170 G CA 0.950 46.004 45.100 -0.077 0.000 0.816 170 G HN 2.673 nan 8.290 nan 0.000 0.595 171 G N -0.312 108.414 108.800 -0.124 0.000 2.712 171 G HA2 0.443 4.402 3.960 -0.001 0.000 0.683 171 G HA3 0.443 4.402 3.960 -0.001 0.000 0.683 171 G C -0.651 174.111 174.900 -0.229 0.000 1.320 171 G CA 0.558 45.616 45.100 -0.071 0.000 0.847 171 G HN 2.090 nan 8.290 nan 0.000 0.553 172 H N -1.570 117.541 119.070 0.069 0.000 2.821 172 H HA 0.632 5.188 4.556 -0.001 0.000 0.373 172 H C -1.086 174.352 175.328 0.184 0.000 1.165 172 H CA -0.470 55.639 56.048 0.101 0.000 1.154 172 H CB 1.916 31.727 29.762 0.082 0.000 1.765 172 H HN 0.734 nan 8.280 nan 0.000 0.549 173 Y N 2.852 123.256 120.300 0.173 0.000 2.464 173 Y HA 0.365 4.915 4.550 -0.001 0.000 0.326 173 Y C -1.383 174.660 175.900 0.238 0.000 0.969 173 Y CA -1.123 57.076 58.100 0.165 0.000 1.270 173 Y CB 0.087 38.610 38.460 0.104 0.000 1.103 173 Y HN 0.489 nan 8.280 nan 0.000 0.491 174 L N 5.706 126.967 121.223 0.064 0.000 2.417 174 L HA 0.384 4.724 4.340 -0.001 0.000 0.268 174 L C -0.062 176.745 176.870 -0.106 0.000 1.158 174 L CA -0.406 54.443 54.840 0.014 0.000 0.819 174 L CB 0.738 42.831 42.059 0.057 0.000 1.112 174 L HN 0.737 nan 8.230 nan 0.000 0.458 175 C N 3.068 122.357 119.300 -0.017 0.000 2.642 175 C HA 0.290 4.750 4.460 -0.001 0.000 0.344 175 C C -0.318 174.684 174.990 0.020 0.000 1.110 175 C CA -0.615 58.303 59.018 -0.167 0.000 1.298 175 C CB 1.421 28.970 27.740 -0.318 0.000 1.827 175 C HN 0.922 nan 8.230 nan 0.000 0.467 176 E N 3.821 124.017 120.200 -0.008 0.000 2.197 176 E HA 0.518 4.868 4.350 -0.001 0.000 0.281 176 E C -1.442 175.211 176.600 0.087 0.000 0.995 176 E CA -0.312 56.108 56.400 0.033 0.000 0.808 176 E CB 0.756 30.459 29.700 0.005 0.000 1.093 176 E HN 0.561 nan 8.360 nan 0.000 0.394 177 F N 3.124 122.902 119.950 -0.286 0.000 2.443 177 F HA 0.398 4.924 4.527 -0.001 0.000 0.335 177 F C 0.313 175.952 175.800 -0.269 0.000 1.104 177 F CA -0.793 57.038 58.000 -0.282 0.000 1.013 177 F CB 1.591 40.409 39.000 -0.303 0.000 1.136 177 F HN 0.290 nan 8.300 nan 0.000 0.470 178 K N 2.329 122.652 120.400 -0.128 0.000 2.613 178 K HA 0.516 4.836 4.320 -0.001 0.000 0.248 178 K C -1.551 174.929 176.600 -0.200 0.000 0.959 178 K CA -0.306 55.892 56.287 -0.149 0.000 0.855 178 K CB 1.240 33.657 32.500 -0.138 0.000 1.143 178 K HN 0.699 nan 8.250 nan 0.000 0.437 179 T N 2.258 116.667 114.554 -0.241 0.000 2.824 179 T HA 0.327 4.677 4.350 -0.001 0.000 0.282 179 T C -0.761 173.612 174.700 -0.545 0.000 0.993 179 T CA -0.545 61.306 62.100 -0.415 0.000 0.967 179 T CB 1.686 70.205 68.868 -0.583 0.000 0.960 179 T HN 0.408 nan 8.240 nan 0.000 0.441 180 T N 3.435 117.701 114.554 -0.481 0.000 2.772 180 T HA 0.437 4.787 4.350 -0.001 0.000 0.288 180 T C -0.952 173.537 174.700 -0.351 0.000 0.994 180 T CA -0.511 61.368 62.100 -0.369 0.000 0.951 180 T CB 0.121 68.881 68.868 -0.181 0.000 0.933 180 T HN 0.412 nan 8.240 nan 0.000 0.447 181 Y N 2.334 122.633 120.300 -0.002 0.000 2.341 181 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 181 Y C 0.820 176.840 175.900 0.201 0.000 0.997 181 Y CA -0.919 57.291 58.100 0.184 0.000 1.149 181 Y CB 0.907 39.402 38.460 0.058 0.000 1.171 181 Y HN 0.326 nan 8.280 nan 0.000 0.494 182 K N 2.931 123.604 120.400 0.455 0.000 2.449 182 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 182 K C -0.507 176.315 176.600 0.370 0.000 0.989 182 K CA -0.666 55.829 56.287 0.346 0.000 0.916 182 K CB 1.524 34.124 32.500 0.168 0.000 1.136 182 K HN 0.748 nan 8.250 nan 0.000 0.439 183 A N 2.560 125.578 122.820 0.329 0.000 2.407 183 A HA 0.097 4.416 4.320 -0.001 0.000 0.248 183 A C 0.488 178.086 177.584 0.023 0.000 1.082 183 A CA -0.123 51.934 52.037 0.033 0.000 0.785 183 A CB 0.278 19.048 19.000 -0.382 0.000 1.020 183 A HN 0.778 nan 8.150 nan 0.000 0.489 184 K N 0.306 120.694 120.400 -0.019 0.000 2.505 184 K HA 0.039 4.358 4.320 -0.001 0.000 0.192 184 K C 0.034 176.613 176.600 -0.035 0.000 1.025 184 K CA 0.720 56.996 56.287 -0.018 0.000 1.086 184 K CB -0.166 32.321 32.500 -0.022 0.000 0.840 184 K HN 0.735 nan 8.250 nan 0.000 0.514 185 K N 0.180 120.541 120.400 -0.065 0.000 2.562 185 K HA 0.312 4.632 4.320 -0.001 0.000 0.267 185 K C -3.180 173.368 176.600 -0.088 0.000 0.938 185 K CA -1.782 54.468 56.287 -0.062 0.000 0.840 185 K CB 1.558 34.020 32.500 -0.064 0.000 1.390 185 K HN -0.305 nan 8.250 nan 0.000 0.428 186 P HA 0.013 nan 4.420 nan 0.000 0.266 186 P C -0.260 176.982 177.300 -0.096 0.000 1.195 186 P CA -0.314 62.752 63.100 -0.055 0.000 0.768 186 P CB 0.989 32.675 31.700 -0.023 0.000 0.838 187 V N -0.471 119.371 119.914 -0.119 0.000 3.167 187 V HA 0.530 4.650 4.120 -0.001 0.000 0.310 187 V C -0.264 175.787 176.094 -0.072 0.000 1.207 187 V CA -1.449 60.762 62.300 -0.147 0.000 1.059 187 V CB 1.818 33.450 31.823 -0.318 0.000 1.079 187 V HN 0.441 nan 8.190 nan 0.000 0.446 188 K N 2.111 122.472 120.400 -0.065 0.000 2.349 188 K HA 0.351 4.671 4.320 -0.001 0.000 0.288 188 K C -0.282 176.326 176.600 0.014 0.000 1.058 188 K CA -0.521 55.753 56.287 -0.022 0.000 0.953 188 K CB 0.524 33.005 32.500 -0.031 0.000 0.997 188 K HN 0.678 nan 8.250 nan 0.000 0.477 189 M N 6.221 125.853 119.600 0.054 0.000 2.217 189 M HA 0.222 4.701 4.480 -0.001 0.000 0.354 189 M C -1.880 174.448 176.300 0.048 0.000 1.225 189 M CA -2.525 52.831 55.300 0.093 0.000 1.137 189 M CB 0.148 32.800 32.600 0.086 0.000 1.576 189 M HN 0.558 nan 8.290 nan 0.000 0.461 190 P HA 0.417 nan 4.420 nan 0.000 0.280 190 P C -0.094 177.245 177.300 0.064 0.000 1.272 190 P CA -0.331 62.762 63.100 -0.012 0.000 0.819 190 P CB 0.913 32.545 31.700 -0.114 0.000 1.122 191 G N -0.831 108.009 108.800 0.067 0.000 2.532 191 G HA2 0.221 4.180 3.960 -0.001 0.000 0.291 191 G HA3 0.221 4.180 3.960 -0.001 0.000 0.291 191 G C -1.151 173.941 174.900 0.320 0.000 1.349 191 G CA -0.595 44.606 45.100 0.169 0.000 1.038 191 G HN 0.451 nan 8.290 nan 0.000 0.518 192 Y N 2.307 122.712 120.300 0.175 0.000 2.605 192 Y HA 0.277 4.827 4.550 -0.001 0.000 0.336 192 Y C 0.912 176.932 175.900 0.201 0.000 1.111 192 Y CA 0.485 58.678 58.100 0.155 0.000 1.422 192 Y CB -0.237 38.265 38.460 0.070 0.000 1.193 192 Y HN 0.670 nan 8.280 nan 0.000 0.526 193 H N 3.073 121.993 119.070 -0.250 0.000 2.928 193 H HA 0.448 5.004 4.556 -0.001 0.000 0.285 193 H C -1.981 173.086 175.328 -0.436 0.000 1.438 193 H CA -1.149 54.817 56.048 -0.136 0.000 1.176 193 H CB 0.846 30.619 29.762 0.020 0.000 1.864 193 H HN 0.475 nan 8.280 nan 0.000 0.567 194 Y N -1.107 119.100 120.300 -0.155 0.000 2.605 194 Y HA 0.565 5.115 4.550 -0.001 0.000 0.343 194 Y C -0.515 175.265 175.900 -0.200 0.000 1.036 194 Y CA -1.028 56.929 58.100 -0.238 0.000 1.065 194 Y CB 2.536 40.916 38.460 -0.134 0.000 1.288 194 Y HN 0.435 nan 8.280 nan 0.000 0.481 195 V N 2.549 122.433 119.914 -0.049 0.000 2.447 195 V HA 0.292 4.411 4.120 -0.001 0.000 0.292 195 V C -1.123 174.932 176.094 -0.065 0.000 1.021 195 V CA -0.986 61.250 62.300 -0.106 0.000 0.850 195 V CB 1.470 33.195 31.823 -0.164 0.000 1.005 195 V HN 0.690 nan 8.190 nan 0.000 0.426 196 D N 4.716 125.081 120.400 -0.057 0.000 2.210 196 D HA 0.567 5.207 4.640 -0.001 0.000 0.249 196 D C -0.065 176.203 176.300 -0.052 0.000 1.078 196 D CA -0.226 53.745 54.000 -0.048 0.000 0.875 196 D CB 2.013 42.789 40.800 -0.040 0.000 1.175 196 D HN 0.381 nan 8.370 nan 0.000 0.440 197 R N 0.984 121.452 120.500 -0.053 0.000 2.837 197 R HA 0.467 4.807 4.340 -0.001 0.000 0.271 197 R C -0.523 175.765 176.300 -0.020 0.000 0.993 197 R CA -0.890 55.183 56.100 -0.045 0.000 0.931 197 R CB 2.639 32.892 30.300 -0.079 0.000 1.206 197 R HN 0.214 nan 8.270 nan 0.000 0.474 198 K N 2.818 123.220 120.400 0.004 0.000 2.578 198 K HA 0.359 4.679 4.320 -0.001 0.000 0.250 198 K C -1.729 174.903 176.600 0.053 0.000 0.955 198 K CA -0.465 55.844 56.287 0.036 0.000 0.825 198 K CB 1.316 33.841 32.500 0.041 0.000 1.151 198 K HN 0.467 nan 8.250 nan 0.000 0.432 199 L N 4.733 126.006 121.223 0.084 0.000 2.342 199 L HA 0.490 4.829 4.340 -0.001 0.000 0.276 199 L C -1.537 175.443 176.870 0.184 0.000 0.997 199 L CA -0.475 54.437 54.840 0.120 0.000 0.838 199 L CB 1.222 43.338 42.059 0.095 0.000 1.224 199 L HN 0.728 nan 8.230 nan 0.000 0.416 200 D N 3.872 124.371 120.400 0.165 0.000 2.646 200 D HA 0.269 4.909 4.640 -0.001 0.000 0.245 200 D C -0.595 175.818 176.300 0.188 0.000 1.099 200 D CA -0.269 53.835 54.000 0.174 0.000 0.849 200 D CB 3.320 44.196 40.800 0.127 0.000 1.448 200 D HN 0.119 nan 8.370 nan 0.000 0.489 201 V N 2.248 122.291 119.914 0.217 0.000 2.405 201 V HA 0.075 4.195 4.120 -0.001 0.000 0.264 201 V C 1.591 177.785 176.094 0.167 0.000 1.048 201 V CA 0.265 62.699 62.300 0.225 0.000 0.966 201 V CB 0.810 32.804 31.823 0.285 0.000 1.015 201 V HN 0.710 nan 8.190 nan 0.000 0.477 202 T N 1.148 115.771 114.554 0.116 0.000 3.065 202 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 202 T C 0.658 175.372 174.700 0.022 0.000 1.099 202 T CA 0.015 62.156 62.100 0.068 0.000 1.063 202 T CB 0.087 68.982 68.868 0.046 0.000 0.948 202 T HN 0.492 nan 8.240 nan 0.000 0.506 203 N N 0.840 119.548 118.700 0.012 0.000 2.859 203 N HA 0.392 5.131 4.740 -0.001 0.000 0.250 203 N C -1.947 173.487 175.510 -0.126 0.000 1.341 203 N CA -0.562 52.419 53.050 -0.115 0.000 0.881 203 N CB 2.123 40.535 38.487 -0.124 0.000 1.516 203 N HN 0.689 nan 8.380 nan 0.000 0.503 204 H N -1.850 117.049 119.070 -0.285 0.000 2.984 204 H HA 0.405 4.961 4.556 -0.001 0.000 0.298 204 H C -1.100 173.965 175.328 -0.438 0.000 1.378 204 H CA -1.012 54.760 56.048 -0.460 0.000 1.241 204 H CB -0.037 29.244 29.762 -0.801 0.000 1.894 204 H HN 0.527 nan 8.280 nan 0.000 0.511 205 N N 0.346 118.858 118.700 -0.313 0.000 2.418 205 N HA 0.212 4.951 4.740 -0.001 0.000 0.283 205 N C 0.554 175.961 175.510 -0.172 0.000 1.267 205 N CA -0.757 52.145 53.050 -0.245 0.000 0.975 205 N CB 0.805 39.188 38.487 -0.173 0.000 1.167 205 N HN 0.755 nan 8.380 nan 0.000 0.581 206 K N -1.114 119.219 120.400 -0.111 0.000 2.074 206 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 206 K C -0.013 176.596 176.600 0.016 0.000 1.048 206 K CA 1.942 58.206 56.287 -0.038 0.000 0.926 206 K CB -0.305 32.176 32.500 -0.031 0.000 0.713 206 K HN 0.756 nan 8.250 nan 0.000 0.444 207 D N -1.565 118.832 120.400 -0.005 0.000 2.463 207 D HA -0.042 4.598 4.640 -0.001 0.000 0.224 207 D C -0.544 175.816 176.300 0.100 0.000 1.174 207 D CA -0.553 53.479 54.000 0.052 0.000 0.829 207 D CB -0.429 40.367 40.800 -0.006 0.000 0.993 207 D HN 0.142 nan 8.370 nan 0.000 0.497 208 Y N 0.436 120.651 120.300 -0.141 0.000 3.721 208 Y HA -0.300 4.250 4.550 -0.001 0.000 0.218 208 Y C 1.597 177.306 175.900 -0.318 0.000 1.188 208 Y CA 1.034 58.972 58.100 -0.268 0.000 1.607 208 Y CB -2.646 35.629 38.460 -0.309 0.000 1.496 208 Y HN 0.310 nan 8.280 nan 0.000 0.626 209 T N -5.771 108.704 114.554 -0.133 0.000 3.100 209 T HA 0.328 4.677 4.350 -0.001 0.000 0.253 209 T C 0.618 175.212 174.700 -0.176 0.000 1.118 209 T CA 0.702 62.728 62.100 -0.124 0.000 1.058 209 T CB 0.457 69.284 68.868 -0.067 0.000 0.953 209 T HN 0.200 nan 8.240 nan 0.000 0.515 210 S N 0.246 115.801 115.700 -0.242 0.000 2.571 210 S HA 0.703 5.173 4.470 -0.001 0.000 0.284 210 S C -1.128 173.266 174.600 -0.343 0.000 1.128 210 S CA -0.635 57.417 58.200 -0.246 0.000 0.970 210 S CB 2.045 65.142 63.200 -0.172 0.000 1.039 210 S HN 0.245 nan 8.310 nan 0.000 0.485 211 V N 2.602 122.300 119.914 -0.361 0.000 3.012 211 V HA 0.577 4.696 4.120 -0.001 0.000 0.307 211 V C -0.721 175.277 176.094 -0.160 0.000 1.166 211 V CA -0.808 61.281 62.300 -0.352 0.000 0.974 211 V CB 2.183 33.558 31.823 -0.747 0.000 1.040 211 V HN 0.848 nan 8.190 nan 0.000 0.428 212 E N 2.078 122.234 120.200 -0.072 0.000 2.210 212 E HA 0.627 4.977 4.350 -0.001 0.000 0.266 212 E C -1.411 175.232 176.600 0.070 0.000 0.883 212 E CA -0.555 55.841 56.400 -0.006 0.000 0.761 212 E CB 2.032 31.715 29.700 -0.029 0.000 1.156 212 E HN 0.747 nan 8.360 nan 0.000 0.412 213 Q N 2.042 121.908 119.800 0.110 0.000 2.394 213 Q HA 0.489 4.828 4.340 -0.001 0.000 0.273 213 Q C -1.381 174.690 176.000 0.118 0.000 1.089 213 Q CA -0.855 55.042 55.803 0.158 0.000 0.812 213 Q CB 2.625 31.510 28.738 0.244 0.000 1.353 213 Q HN 0.550 nan 8.270 nan 0.000 0.438 214 C N 1.514 120.883 119.300 0.114 0.000 2.507 214 C HA 0.693 5.153 4.460 -0.001 0.000 0.319 214 C C -1.020 174.026 174.990 0.092 0.000 1.208 214 C CA -0.000 59.070 59.018 0.088 0.000 1.619 214 C CB 1.174 28.957 27.740 0.073 0.000 2.230 214 C HN 1.012 nan 8.230 nan 0.000 0.492 215 E N 4.393 124.638 120.200 0.076 0.000 2.321 215 E HA 0.541 4.891 4.350 -0.001 0.000 0.278 215 E C -1.643 174.993 176.600 0.059 0.000 0.902 215 E CA -0.544 55.895 56.400 0.065 0.000 0.758 215 E CB 1.417 31.152 29.700 0.058 0.000 1.213 215 E HN 0.654 nan 8.360 nan 0.000 0.426 216 I N 2.840 123.439 120.570 0.048 0.000 2.389 216 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 216 I C -0.615 175.516 176.117 0.024 0.000 0.999 216 I CA -0.638 60.689 61.300 0.046 0.000 1.129 216 I CB 1.302 39.326 38.000 0.040 0.000 1.288 216 I HN 0.356 nan 8.210 nan 0.000 0.444 217 S N 7.507 123.223 115.700 0.026 0.000 2.659 217 S HA 0.697 5.167 4.470 -0.001 0.000 0.312 217 S C -0.317 174.264 174.600 -0.032 0.000 1.114 217 S CA -0.467 57.726 58.200 -0.010 0.000 1.063 217 S CB 1.682 64.878 63.200 -0.005 0.000 0.996 217 S HN 0.369 nan 8.310 nan 0.000 0.478 218 I N 2.464 122.992 120.570 -0.069 0.000 2.447 218 I HA 0.554 4.723 4.170 -0.001 0.000 0.287 218 I C 0.147 176.156 176.117 -0.180 0.000 1.023 218 I CA -0.859 60.380 61.300 -0.102 0.000 1.083 218 I CB 1.768 39.737 38.000 -0.053 0.000 1.245 218 I HN 0.651 nan 8.210 nan 0.000 0.434 219 A N 6.877 129.489 122.820 -0.347 0.000 2.322 219 A HA 0.911 5.231 4.320 -0.001 0.000 0.269 219 A C -0.094 177.377 177.584 -0.189 0.000 1.094 219 A CA -0.255 51.522 52.037 -0.434 0.000 0.807 219 A CB 0.729 18.967 19.000 -1.270 0.000 1.047 219 A HN 0.926 nan 8.150 nan 0.000 0.487 220 R N 0.204 120.683 120.500 -0.034 0.000 2.728 220 R HA 0.540 4.880 4.340 -0.001 0.000 0.274 220 R C -1.318 175.072 176.300 0.150 0.000 1.030 220 R CA -1.006 55.114 56.100 0.034 0.000 0.876 220 R CB 0.976 31.285 30.300 0.015 0.000 1.259 220 R HN 0.530 nan 8.270 nan 0.000 0.468 221 K N 0.553 121.031 120.400 0.131 0.000 2.109 221 K HA 0.412 4.731 4.320 -0.001 0.000 0.243 221 K C -2.354 174.359 176.600 0.189 0.000 1.006 221 K CA -1.985 54.417 56.287 0.193 0.000 0.917 221 K CB 0.782 33.360 32.500 0.130 0.000 1.081 221 K HN 0.390 nan 8.250 nan 0.000 0.468 222 P HA -0.112 nan 4.420 nan 0.000 0.264 222 P C 0.599 177.918 177.300 0.031 0.000 1.183 222 P CA 0.100 63.289 63.100 0.148 0.000 0.763 222 P CB 0.499 32.340 31.700 0.234 0.000 0.807 223 V N 3.581 123.458 119.914 -0.061 0.000 2.237 223 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 223 V C 1.102 177.185 176.094 -0.018 0.000 1.046 223 V CA 1.611 63.882 62.300 -0.048 0.000 1.007 223 V CB -0.272 31.500 31.823 -0.085 0.000 0.638 223 V HN 0.305 nan 8.190 nan 0.000 0.445 224 V N 1.017 120.919 119.914 -0.020 0.000 2.304 224 V HA 0.729 4.849 4.120 -0.001 0.000 0.269 224 V C 0.146 176.250 176.094 0.018 0.000 1.036 224 V CA 0.207 62.505 62.300 -0.003 0.000 0.840 224 V CB 0.280 32.097 31.823 -0.010 0.000 1.036 224 V HN 0.443 nan 8.190 nan 0.000 0.466 225 A N 0.000 122.835 122.820 0.025 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 225 A CA 0.000 52.059 52.037 0.036 0.000 0.836 225 A CB 0.000 19.034 19.000 0.056 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486