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 2oky_1_B DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.779 176.870 -0.151 0.000 1.165 7 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 7 L CB 0.000 41.789 42.059 -0.450 0.000 0.961 8 F N 3.248 123.249 119.950 0.086 0.000 2.695 8 F HA 0.195 4.722 4.527 0.000 0.000 0.301 8 F C 2.295 178.160 175.800 0.108 0.000 1.182 8 F CA 0.770 58.835 58.000 0.108 0.000 1.412 8 F CB -0.274 38.757 39.000 0.052 0.000 1.056 8 F HN 0.340 nan 8.300 nan 0.000 0.522 9 T N -2.661 112.008 114.554 0.193 0.000 2.777 9 T HA 0.083 4.433 4.350 0.000 0.000 0.266 9 T C 1.388 176.185 174.700 0.161 0.000 1.040 9 T CA 0.989 63.179 62.100 0.150 0.000 1.141 9 T CB -0.440 68.478 68.868 0.084 0.000 0.868 9 T HN 0.236 nan 8.240 nan 0.000 0.444 10 G N 0.335 109.225 108.800 0.150 0.000 2.990 10 G HA2 0.546 4.506 3.960 0.000 0.000 0.208 10 G HA3 0.546 4.506 3.960 0.000 0.000 0.208 10 G C -1.057 173.952 174.900 0.181 0.000 1.334 10 G CA -0.606 44.582 45.100 0.146 0.000 1.024 10 G HN 0.254 nan 8.290 nan 0.000 0.574 11 V N 1.244 121.239 119.914 0.135 0.000 2.370 11 V HA 0.202 4.322 4.120 0.000 0.000 0.257 11 V C 0.208 176.388 176.094 0.143 0.000 1.064 11 V CA -0.333 62.044 62.300 0.129 0.000 0.975 11 V CB 0.494 32.350 31.823 0.055 0.000 1.067 11 V HN 0.346 nan 8.190 nan 0.000 0.485 12 V N 9.347 129.406 119.914 0.242 0.000 2.555 12 V HA 0.256 4.376 4.120 0.000 0.000 0.286 12 V C -1.633 174.570 176.094 0.183 0.000 1.044 12 V CA -1.284 61.179 62.300 0.273 0.000 1.026 12 V CB 1.442 33.544 31.823 0.465 0.000 0.981 12 V HN 0.695 nan 8.190 nan 0.000 0.480 13 P HA 0.489 nan 4.420 nan 0.000 0.282 13 P C -0.957 176.368 177.300 0.042 0.000 1.249 13 P CA -0.279 62.851 63.100 0.049 0.000 0.806 13 P CB 1.546 33.272 31.700 0.043 0.000 0.984 14 I N 1.906 122.456 120.570 -0.032 0.000 2.785 14 I HA 0.463 4.633 4.170 0.000 0.000 0.302 14 I C -0.570 175.517 176.117 -0.050 0.000 1.069 14 I CA -1.116 60.159 61.300 -0.041 0.000 1.045 14 I CB 2.057 39.978 38.000 -0.131 0.000 1.236 14 I HN 0.108 nan 8.210 nan 0.000 0.429 15 L N 5.183 126.395 121.223 -0.019 0.000 2.470 15 L HA 0.601 4.941 4.340 0.000 0.000 0.268 15 L C -0.815 176.076 176.870 0.034 0.000 0.964 15 L CA -0.470 54.366 54.840 -0.006 0.000 0.839 15 L CB 2.152 44.212 42.059 0.003 0.000 1.276 15 L HN 0.242 nan 8.230 nan 0.000 0.403 16 V N 2.261 122.220 119.914 0.075 0.000 2.680 16 V HA 0.738 4.858 4.120 0.000 0.000 0.309 16 V C -0.636 175.539 176.094 0.135 0.000 1.052 16 V CA -0.765 61.622 62.300 0.146 0.000 0.908 16 V CB 2.186 34.205 31.823 0.328 0.000 1.001 16 V HN 0.628 nan 8.190 nan 0.000 0.431 17 E N 3.227 123.484 120.200 0.096 0.000 2.260 17 E HA 0.512 4.862 4.350 0.000 0.000 0.266 17 E C -1.826 174.791 176.600 0.029 0.000 0.887 17 E CA -0.656 55.781 56.400 0.063 0.000 0.777 17 E CB 2.851 32.571 29.700 0.032 0.000 1.205 17 E HN 0.487 nan 8.360 nan 0.000 0.414 18 L N 3.286 124.516 121.223 0.012 0.000 2.376 18 L HA 0.451 4.791 4.340 0.000 0.000 0.275 18 L C -1.187 175.588 176.870 -0.158 0.000 0.987 18 L CA -0.433 54.371 54.840 -0.061 0.000 0.828 18 L CB 1.391 43.425 42.059 -0.042 0.000 1.249 18 L HN 0.268 nan 8.230 nan 0.000 0.409 19 D N 4.617 124.899 120.400 -0.198 0.000 2.349 19 D HA 0.620 5.260 4.640 0.000 0.000 0.232 19 D C -0.077 175.968 176.300 -0.424 0.000 1.071 19 D CA -0.007 53.830 54.000 -0.273 0.000 0.832 19 D CB 2.050 42.749 40.800 -0.168 0.000 1.086 19 D HN 0.768 nan 8.370 nan 0.000 0.504 20 G N 0.888 109.213 108.800 -0.793 0.000 2.537 20 G HA2 0.479 4.440 3.960 0.000 0.000 0.308 20 G HA3 0.479 4.440 3.960 0.000 0.000 0.308 20 G C -1.281 173.188 174.900 -0.717 0.000 1.237 20 G CA -0.433 44.073 45.100 -0.988 0.000 0.968 20 G HN 0.297 nan 8.290 nan 0.000 0.481 21 D N -0.112 120.115 120.400 -0.288 0.000 2.764 21 D HA 0.394 5.034 4.640 0.000 0.000 0.227 21 D C -1.352 174.993 176.300 0.074 0.000 1.347 21 D CA -0.172 53.816 54.000 -0.020 0.000 0.953 21 D CB 2.175 42.949 40.800 -0.043 0.000 1.476 21 D HN 0.190 nan 8.370 nan 0.000 0.585 22 V N 4.122 124.127 119.914 0.151 0.000 2.483 22 V HA 0.314 4.435 4.120 0.000 0.000 0.297 22 V C 0.604 176.688 176.094 -0.016 0.000 1.027 22 V CA -0.838 61.458 62.300 -0.007 0.000 0.855 22 V CB 1.365 33.072 31.823 -0.193 0.000 0.995 22 V HN 0.709 nan 8.190 nan 0.000 0.424 23 N N 3.521 122.242 118.700 0.036 0.000 2.696 23 N HA -0.234 4.506 4.740 0.000 0.000 0.249 23 N C 1.170 176.748 175.510 0.115 0.000 1.090 23 N CA 2.082 55.167 53.050 0.059 0.000 0.716 23 N CB -0.873 37.592 38.487 -0.036 0.000 1.020 23 N HN 1.518 nan 8.380 nan 0.000 0.548 24 G N -2.565 106.327 108.800 0.152 0.000 2.213 24 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 24 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 24 G C -0.307 174.751 174.900 0.264 0.000 0.991 24 G CA 0.218 45.435 45.100 0.195 0.000 0.629 24 G HN 0.608 nan 8.290 nan 0.000 0.517 25 H N 1.770 120.858 119.070 0.031 0.000 2.723 25 H HA 0.565 5.121 4.556 0.000 0.000 0.294 25 H C 0.532 175.958 175.328 0.162 0.000 1.079 25 H CA -0.025 56.057 56.048 0.057 0.000 1.411 25 H CB 0.746 30.511 29.762 0.006 0.000 1.439 25 H HN 0.357 nan 8.280 nan 0.000 0.474 26 K N 3.794 124.301 120.400 0.177 0.000 2.143 26 K HA 0.461 4.781 4.320 0.000 0.000 0.272 26 K C -0.723 176.019 176.600 0.237 0.000 1.001 26 K CA -0.509 55.851 56.287 0.122 0.000 0.915 26 K CB 1.059 33.555 32.500 -0.006 0.000 1.047 26 K HN 0.460 nan 8.250 nan 0.000 0.458 27 F N -2.237 117.676 119.950 -0.063 0.000 2.686 27 F HA 0.612 5.139 4.527 0.000 0.000 0.311 27 F C -0.862 174.903 175.800 -0.060 0.000 1.128 27 F CA -1.082 56.879 58.000 -0.066 0.000 0.946 27 F CB 1.514 40.455 39.000 -0.098 0.000 1.336 27 F HN 0.287 nan 8.300 nan 0.000 0.457 28 S N 0.568 116.279 115.700 0.019 0.000 2.548 28 S HA 0.910 5.380 4.470 0.000 0.000 0.286 28 S C -1.567 173.088 174.600 0.091 0.000 1.098 28 S CA -0.582 57.590 58.200 -0.046 0.000 0.930 28 S CB 2.033 65.219 63.200 -0.024 0.000 1.070 28 S HN 0.671 nan 8.310 nan 0.000 0.480 29 V N 2.166 122.133 119.914 0.088 0.000 2.888 29 V HA 0.726 4.846 4.120 0.000 0.000 0.309 29 V C -0.668 175.551 176.094 0.209 0.000 1.114 29 V CA -0.723 61.700 62.300 0.205 0.000 0.940 29 V CB 2.218 34.191 31.823 0.251 0.000 1.021 29 V HN 0.838 nan 8.190 nan 0.000 0.426 30 S N 0.953 116.816 115.700 0.271 0.000 2.570 30 S HA 0.949 5.419 4.470 0.000 0.000 0.286 30 S C -0.119 174.652 174.600 0.286 0.000 1.099 30 S CA -0.496 57.838 58.200 0.224 0.000 0.913 30 S CB 2.185 65.462 63.200 0.128 0.000 1.085 30 S HN 1.322 nan 8.310 nan 0.000 0.480 31 G N 0.726 109.623 108.800 0.162 0.000 2.719 31 G HA2 0.628 4.589 3.960 0.000 0.000 0.298 31 G HA3 0.628 4.589 3.960 0.000 0.000 0.298 31 G C -1.704 173.071 174.900 -0.208 0.000 1.411 31 G CA -0.631 44.375 45.100 -0.158 0.000 0.991 31 G HN 0.538 nan 8.290 nan 0.000 0.509 32 E N -0.485 119.542 120.200 -0.287 0.000 2.263 32 E HA 0.781 5.131 4.350 0.000 0.000 0.264 32 E C 0.016 176.450 176.600 -0.277 0.000 0.923 32 E CA -0.733 55.545 56.400 -0.202 0.000 0.802 32 E CB 2.735 32.353 29.700 -0.136 0.000 1.228 32 E HN 1.025 nan 8.360 nan 0.000 0.417 33 G N 0.952 109.626 108.800 -0.211 0.000 2.320 33 G HA2 0.210 4.170 3.960 0.000 0.000 0.297 33 G HA3 0.210 4.170 3.960 0.000 0.000 0.297 33 G C -1.593 173.188 174.900 -0.199 0.000 1.344 33 G CA -0.831 44.131 45.100 -0.231 0.000 0.851 33 G HN 0.439 nan 8.290 nan 0.000 0.567 34 E N -1.404 118.663 120.200 -0.221 0.000 2.378 34 E HA 0.730 5.080 4.350 0.000 0.000 0.265 34 E C -0.249 176.150 176.600 -0.336 0.000 0.932 34 E CA -1.011 55.272 56.400 -0.195 0.000 0.795 34 E CB 2.613 32.246 29.700 -0.113 0.000 1.296 34 E HN 1.088 nan 8.360 nan 0.000 0.438 35 G N 0.717 109.354 108.800 -0.272 0.000 2.711 35 G HA2 0.313 4.273 3.960 0.000 0.000 0.288 35 G HA3 0.313 4.273 3.960 0.000 0.000 0.288 35 G C -1.789 173.269 174.900 0.263 0.000 1.451 35 G CA -0.495 44.392 45.100 -0.355 0.000 1.186 35 G HN 0.368 nan 8.290 nan 0.000 0.560 36 D N 2.437 122.968 120.400 0.218 0.000 2.441 36 D HA 0.451 5.091 4.640 0.000 0.000 0.231 36 D C 1.212 177.732 176.300 0.365 0.000 1.073 36 D CA -0.229 53.961 54.000 0.317 0.000 0.850 36 D CB 1.736 42.673 40.800 0.228 0.000 1.062 36 D HN 0.378 nan 8.370 nan 0.000 0.524 37 A N 2.741 125.791 122.820 0.383 0.000 2.216 37 A HA -0.098 4.222 4.320 0.000 0.000 0.214 37 A C 1.761 179.464 177.584 0.199 0.000 1.160 37 A CA 1.547 53.727 52.037 0.238 0.000 0.725 37 A CB -0.399 18.634 19.000 0.055 0.000 0.784 37 A HN 0.605 nan 8.150 nan 0.000 0.472 38 T N -5.230 109.465 114.554 0.235 0.000 3.081 38 T HA 0.098 4.448 4.350 0.000 0.000 0.255 38 T C 1.290 176.009 174.700 0.033 0.000 1.113 38 T CA 0.794 62.965 62.100 0.118 0.000 1.082 38 T CB -0.389 68.527 68.868 0.080 0.000 0.939 38 T HN 0.509 nan 8.240 nan 0.000 0.506 39 Y N 0.921 121.288 120.300 0.111 0.000 2.444 39 Y HA 0.467 5.018 4.550 0.000 0.000 0.252 39 Y C 1.995 177.978 175.900 0.138 0.000 1.091 39 Y CA -0.183 57.989 58.100 0.120 0.000 1.276 39 Y CB 0.550 39.083 38.460 0.121 0.000 1.170 39 Y HN 0.326 nan 8.280 nan 0.000 0.517 40 G N 1.527 110.488 108.800 0.269 0.000 2.160 40 G HA2 -0.340 3.620 3.960 0.000 0.000 0.251 40 G HA3 -0.340 3.620 3.960 0.000 0.000 0.251 40 G C 0.108 175.077 174.900 0.115 0.000 1.008 40 G CA 0.357 45.571 45.100 0.189 0.000 0.724 40 G HN 0.316 nan 8.290 nan 0.000 0.514 41 K N -0.169 120.266 120.400 0.059 0.000 2.183 41 K HA 0.740 5.060 4.320 0.000 0.000 0.274 41 K C -0.304 176.126 176.600 -0.284 0.000 1.009 41 K CA -0.853 55.270 56.287 -0.272 0.000 0.888 41 K CB 0.588 32.909 32.500 -0.298 0.000 1.078 41 K HN 0.087 nan 8.250 nan 0.000 0.459 42 L N 2.481 123.459 121.223 -0.408 0.000 2.354 42 L HA 0.520 4.860 4.340 0.000 0.000 0.269 42 L C -0.751 175.899 176.870 -0.367 0.000 1.005 42 L CA -0.351 54.257 54.840 -0.387 0.000 0.819 42 L CB 2.422 44.273 42.059 -0.346 0.000 1.311 42 L HN 0.863 nan 8.230 nan 0.000 0.423 43 T N 0.835 115.199 114.554 -0.317 0.000 3.143 43 T HA 0.799 5.150 4.350 0.000 0.000 0.312 43 T C -1.005 173.532 174.700 -0.270 0.000 0.986 43 T CA -0.579 61.366 62.100 -0.259 0.000 1.024 43 T CB 0.735 69.472 68.868 -0.219 0.000 1.030 43 T HN 0.232 nan 8.240 nan 0.000 0.448 44 L N 1.936 122.989 121.223 -0.285 0.000 2.409 44 L HA 0.694 5.034 4.340 0.000 0.000 0.262 44 L C -0.422 176.160 176.870 -0.480 0.000 0.992 44 L CA -0.824 53.740 54.840 -0.460 0.000 0.817 44 L CB 2.531 44.170 42.059 -0.700 0.000 1.350 44 L HN 0.568 nan 8.230 nan 0.000 0.411 45 K N 2.133 122.231 120.400 -0.504 0.000 2.394 45 K HA 0.535 4.855 4.320 0.000 0.000 0.260 45 K C -1.770 174.582 176.600 -0.413 0.000 0.967 45 K CA -0.358 55.743 56.287 -0.311 0.000 0.855 45 K CB 0.897 33.303 32.500 -0.156 0.000 1.101 45 K HN 0.355 nan 8.250 nan 0.000 0.433 46 F N 4.559 124.473 119.950 -0.059 0.000 2.443 46 F HA 0.477 5.005 4.527 0.000 0.000 0.335 46 F C 0.509 176.349 175.800 0.067 0.000 1.104 46 F CA -0.839 57.171 58.000 0.018 0.000 1.013 46 F CB 1.151 40.188 39.000 0.061 0.000 1.136 46 F HN 0.149 nan 8.300 nan 0.000 0.470 47 I N 2.181 122.991 120.570 0.400 0.000 2.608 47 I HA 0.217 4.387 4.170 0.000 0.000 0.295 47 I C -0.639 175.748 176.117 0.450 0.000 1.049 47 I CA -0.820 60.710 61.300 0.383 0.000 1.063 47 I CB 1.679 39.801 38.000 0.202 0.000 1.248 47 I HN 0.566 nan 8.210 nan 0.000 0.424 48 C N 5.229 124.799 119.300 0.451 0.000 2.325 48 C HA 0.384 4.844 4.460 0.000 0.000 0.347 48 C C 1.774 176.880 174.990 0.193 0.000 1.263 48 C CA 0.061 59.258 59.018 0.299 0.000 1.806 48 C CB -0.332 27.543 27.740 0.224 0.000 2.405 48 C HN 1.020 nan 8.230 nan 0.000 0.537 49 T N 0.760 115.404 114.554 0.149 0.000 3.009 49 T HA -0.073 4.278 4.350 0.000 0.000 0.258 49 T C 1.203 175.949 174.700 0.077 0.000 1.063 49 T CA 1.450 63.610 62.100 0.099 0.000 1.139 49 T CB -0.586 68.329 68.868 0.077 0.000 0.890 49 T HN 0.848 nan 8.240 nan 0.000 0.471 50 T N -0.458 114.146 114.554 0.083 0.000 3.473 50 T HA 0.560 4.910 4.350 0.000 0.000 0.247 50 T C 1.282 176.019 174.700 0.061 0.000 1.010 50 T CA 0.121 62.259 62.100 0.064 0.000 0.940 50 T CB -0.998 67.912 68.868 0.070 0.000 1.068 50 T HN 0.965 nan 8.240 nan 0.000 0.604 51 G N 1.450 110.289 108.800 0.065 0.000 2.662 51 G HA2 -0.168 3.792 3.960 0.000 0.000 0.236 51 G HA3 -0.168 3.792 3.960 0.000 0.000 0.236 51 G C -0.460 174.480 174.900 0.066 0.000 1.212 51 G CA -0.435 44.698 45.100 0.054 0.000 0.968 51 G HN 0.613 nan 8.290 nan 0.000 0.576 52 K N -0.466 119.955 120.400 0.034 0.000 2.179 52 K HA 0.666 4.986 4.320 0.000 0.000 0.238 52 K C -0.498 176.071 176.600 -0.051 0.000 1.033 52 K CA -0.657 55.639 56.287 0.014 0.000 0.926 52 K CB 1.115 33.604 32.500 -0.019 0.000 1.151 52 K HN 0.401 nan 8.250 nan 0.000 0.492 53 L N 2.243 123.377 121.223 -0.149 0.000 2.322 53 L HA 0.301 4.641 4.340 0.000 0.000 0.279 53 L C -1.920 174.779 176.870 -0.285 0.000 1.036 53 L CA -1.600 53.026 54.840 -0.357 0.000 0.807 53 L CB 1.413 43.059 42.059 -0.688 0.000 1.226 53 L HN 0.466 nan 8.230 nan 0.000 0.433 54 P HA 0.063 nan 4.420 nan 0.000 0.255 54 P C -0.474 176.596 177.300 -0.384 0.000 1.248 54 P CA 0.419 63.353 63.100 -0.276 0.000 0.807 54 P CB 0.334 31.863 31.700 -0.285 0.000 1.150 55 V N -4.923 114.663 119.914 -0.546 0.000 3.130 55 V HA 0.723 4.843 4.120 0.000 0.000 0.310 55 V C -3.276 172.556 176.094 -0.437 0.000 1.158 55 V CA -3.266 58.677 62.300 -0.596 0.000 1.029 55 V CB 1.638 33.121 31.823 -0.566 0.000 1.057 55 V HN -0.352 nan 8.190 nan 0.000 0.436 56 P HA 0.232 nan 4.420 nan 0.000 0.271 56 P C -0.261 177.038 177.300 -0.003 0.000 1.218 56 P CA 0.234 63.291 63.100 -0.070 0.000 0.780 56 P CB 0.486 32.170 31.700 -0.026 0.000 0.901 57 W N 3.714 125.104 121.300 0.150 0.000 2.354 57 W HA -0.109 4.551 4.660 0.000 0.000 0.315 57 W C -0.600 176.013 176.519 0.156 0.000 1.206 57 W CA 1.655 59.093 57.345 0.155 0.000 1.290 57 W CB -2.470 27.159 29.460 0.282 0.000 1.152 57 W HN 0.552 nan 8.180 nan 0.000 0.489 58 P HA -0.284 nan 4.420 nan 0.000 0.218 58 P C 1.602 179.224 177.300 0.536 0.000 1.154 58 P CA 3.295 66.680 63.100 0.475 0.000 0.872 58 P CB -0.655 31.347 31.700 0.504 0.000 0.790 59 T N -4.022 110.738 114.554 0.343 0.000 3.098 59 T HA -0.056 4.295 4.350 0.000 0.000 0.266 59 T C 1.554 176.548 174.700 0.489 0.000 1.145 59 T CA 0.854 63.181 62.100 0.378 0.000 1.092 59 T CB -0.926 68.062 68.868 0.200 0.000 0.908 59 T HN 0.059 nan 8.240 nan 0.000 0.526 60 L N -0.096 121.325 121.223 0.331 0.000 2.357 60 L HA 0.148 4.488 4.340 0.000 0.000 0.211 60 L C 2.690 179.655 176.870 0.158 0.000 1.075 60 L CA 0.108 55.080 54.840 0.220 0.000 0.830 60 L CB -0.337 41.775 42.059 0.088 0.000 0.996 60 L HN 0.089 nan 8.230 nan 0.000 0.467 61 V N 0.818 120.810 119.914 0.131 0.000 2.251 61 V HA -0.455 3.665 4.120 0.000 0.000 0.259 61 V C 2.706 178.830 176.094 0.051 0.000 1.078 61 V CA 2.886 65.177 62.300 -0.014 0.000 1.072 61 V CB -1.578 30.119 31.823 -0.210 0.000 0.681 61 V HN 0.720 nan 8.190 nan 0.000 0.454 62 T N -3.512 111.174 114.554 0.220 0.000 2.929 62 T HA -0.174 4.176 4.350 0.000 0.000 0.271 62 T C 1.551 176.387 174.700 0.228 0.000 1.085 62 T CA 1.872 64.150 62.100 0.295 0.000 1.125 62 T CB -0.501 68.714 68.868 0.579 0.000 0.874 62 T HN 0.563 nan 8.240 nan 0.000 0.494 63 T N 1.849 116.503 114.554 0.167 0.000 2.976 63 T HA 0.330 4.680 4.350 0.000 0.000 0.257 63 T C 0.944 175.676 174.700 0.053 0.000 1.051 63 T CA 0.223 62.386 62.100 0.105 0.000 1.141 63 T CB -0.194 68.717 68.868 0.072 0.000 0.881 63 T HN 0.345 nan 8.240 nan 0.000 0.461 69 Q N 0.180 119.945 119.800 -0.058 0.000 2.591 69 Q HA -0.048 4.292 4.340 0.000 0.000 0.219 69 Q C 1.771 177.606 176.000 -0.275 0.000 0.981 69 Q CA 1.683 57.277 55.803 -0.349 0.000 0.945 69 Q CB -0.178 27.960 28.738 -1.000 0.000 0.985 69 Q HN 1.071 nan 8.270 nan 0.000 0.542 70 C N -1.539 117.688 119.300 -0.121 0.000 2.481 70 C HA 0.056 4.516 4.460 0.000 0.000 0.275 70 C C 1.515 176.122 174.990 -0.637 0.000 1.419 70 C CA -0.394 58.434 59.018 -0.317 0.000 1.773 70 C CB -1.117 26.362 27.740 -0.435 0.000 1.862 70 C HN 0.366 nan 8.230 nan 0.000 0.530 71 F N 2.101 121.956 119.950 -0.158 0.000 2.797 71 F HA 0.120 4.647 4.527 0.000 0.000 0.302 71 F C 1.482 177.263 175.800 -0.032 0.000 1.130 71 F CA 0.071 58.007 58.000 -0.107 0.000 1.387 71 F CB -0.568 38.411 39.000 -0.034 0.000 1.107 71 F HN -0.012 nan 8.300 nan 0.000 0.577 72 S N 1.219 116.991 115.700 0.120 0.000 2.558 72 S HA 0.040 4.511 4.470 0.000 0.000 0.288 72 S C 0.448 175.138 174.600 0.151 0.000 1.318 72 S CA -0.510 57.761 58.200 0.119 0.000 1.056 72 S CB 0.502 63.791 63.200 0.149 0.000 0.853 72 S HN 0.292 nan 8.310 nan 0.000 0.505 73 R N 2.052 122.601 120.500 0.082 0.000 2.202 73 R HA 0.228 4.568 4.340 0.000 0.000 0.334 73 R C -1.632 174.675 176.300 0.012 0.000 1.036 73 R CA -0.295 55.859 56.100 0.089 0.000 0.878 73 R CB 0.232 30.572 30.300 0.067 0.000 1.067 73 R HN 0.580 nan 8.270 nan 0.000 0.457 74 Y N 6.137 126.428 120.300 -0.015 0.000 2.353 74 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 74 Y C -1.784 174.060 175.900 -0.094 0.000 0.972 74 Y CA -2.408 55.662 58.100 -0.051 0.000 1.157 74 Y CB 1.357 39.791 38.460 -0.043 0.000 1.157 74 Y HN 0.608 nan 8.280 nan 0.000 0.495 75 P HA -0.070 nan 4.420 nan 0.000 0.268 75 P C 0.608 177.837 177.300 -0.118 0.000 1.208 75 P CA 0.186 63.218 63.100 -0.113 0.000 0.777 75 P CB 0.912 32.486 31.700 -0.211 0.000 0.875 76 D N 1.438 121.834 120.400 -0.008 0.000 2.157 76 D HA -0.272 4.369 4.640 0.000 0.000 0.191 76 D C 1.421 177.732 176.300 0.018 0.000 1.004 76 D CA 1.645 55.660 54.000 0.024 0.000 0.854 76 D CB -0.465 40.373 40.800 0.064 0.000 0.936 76 D HN 0.586 nan 8.370 nan 0.000 0.446 77 H N -0.826 118.271 119.070 0.045 0.000 2.568 77 H HA 0.003 4.559 4.556 0.000 0.000 0.281 77 H C 1.251 176.635 175.328 0.095 0.000 1.028 77 H CA 0.612 56.691 56.048 0.052 0.000 1.199 77 H CB -0.399 29.386 29.762 0.038 0.000 1.352 77 H HN 0.342 nan 8.280 nan 0.000 0.605 78 M N -0.142 119.332 119.600 -0.209 0.000 2.249 78 M HA 0.111 4.592 4.480 0.000 0.000 0.318 78 M C 1.519 177.881 176.300 0.104 0.000 0.930 78 M CA -0.092 55.212 55.300 0.007 0.000 1.080 78 M CB 0.709 33.247 32.600 -0.104 0.000 1.797 78 M HN -0.014 nan 8.290 nan 0.000 0.619 79 K N 1.039 121.445 120.400 0.010 0.000 2.374 79 K HA -0.227 4.094 4.320 0.000 0.000 0.202 79 K C 1.451 177.946 176.600 -0.176 0.000 1.044 79 K CA 1.303 57.550 56.287 -0.066 0.000 0.933 79 K CB -0.154 32.318 32.500 -0.046 0.000 0.745 79 K HN 0.438 nan 8.250 nan 0.000 0.474 80 Q N -0.786 118.879 119.800 -0.224 0.000 2.435 80 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 80 Q C 0.890 176.555 176.000 -0.558 0.000 0.956 80 Q CA 0.659 56.226 55.803 -0.393 0.000 0.917 80 Q CB 0.361 28.816 28.738 -0.473 0.000 0.997 80 Q HN 0.457 nan 8.270 nan 0.000 0.497 81 H N -1.171 117.764 119.070 -0.225 0.000 2.652 81 H HA 0.088 4.644 4.556 0.000 0.000 0.274 81 H C -0.121 174.952 175.328 -0.424 0.000 1.021 81 H CA -0.021 55.858 56.048 -0.281 0.000 1.187 81 H CB 0.562 30.101 29.762 -0.372 0.000 1.505 81 H HN 0.099 nan 8.280 nan 0.000 0.530 82 D N 1.480 121.513 120.400 -0.612 0.000 2.489 82 D HA -0.089 4.552 4.640 0.000 0.000 0.237 82 D C 1.046 177.063 176.300 -0.471 0.000 1.212 82 D CA -0.364 53.070 54.000 -0.943 0.000 1.058 82 D CB -0.609 39.601 40.800 -0.983 0.000 1.098 82 D HN 0.175 nan 8.370 nan 0.000 0.509 83 F N 3.016 122.628 119.950 -0.563 0.000 2.293 83 F HA -0.116 4.411 4.527 0.000 0.000 0.300 83 F C 0.957 176.402 175.800 -0.592 0.000 1.086 83 F CA 1.021 58.688 58.000 -0.554 0.000 1.375 83 F CB -0.143 38.483 39.000 -0.624 0.000 1.045 83 F HN 0.144 nan 8.300 nan 0.000 0.516 84 F N 1.205 121.026 119.950 -0.215 0.000 2.060 84 F HA -0.051 4.476 4.527 0.000 0.000 0.295 84 F C 2.382 178.026 175.800 -0.260 0.000 1.120 84 F CA 1.590 59.400 58.000 -0.316 0.000 1.205 84 F CB -1.183 37.768 39.000 -0.082 0.000 0.986 84 F HN -0.180 nan 8.300 nan 0.000 0.470 85 K N 0.424 120.756 120.400 -0.113 0.000 2.002 85 K HA -0.154 4.166 4.320 0.000 0.000 0.209 85 K C 2.266 178.863 176.600 -0.004 0.000 1.048 85 K CA 1.708 57.965 56.287 -0.051 0.000 0.930 85 K CB -0.736 31.668 32.500 -0.160 0.000 0.714 85 K HN 0.294 nan 8.250 nan 0.000 0.438 86 S N 1.221 116.830 115.700 -0.152 0.000 2.444 86 S HA -0.212 4.258 4.470 0.000 0.000 0.244 86 S C 1.829 176.345 174.600 -0.141 0.000 1.025 86 S CA 1.360 59.469 58.200 -0.151 0.000 0.995 86 S CB -0.359 62.706 63.200 -0.226 0.000 0.781 86 S HN 0.328 nan 8.310 nan 0.000 0.496 87 A N 0.585 123.287 122.820 -0.197 0.000 2.379 87 A HA 0.534 4.854 4.320 0.000 0.000 0.236 87 A C 0.512 178.138 177.584 0.069 0.000 1.272 87 A CA -0.362 51.603 52.037 -0.120 0.000 0.886 87 A CB -0.158 18.669 19.000 -0.287 0.000 0.962 87 A HN 0.487 nan 8.150 nan 0.000 0.504 88 M N -0.108 119.574 119.600 0.136 0.000 2.578 88 M HA 0.340 4.820 4.480 0.000 0.000 0.321 88 M C -2.073 174.316 176.300 0.149 0.000 1.182 88 M CA -2.765 52.672 55.300 0.230 0.000 0.965 88 M CB 1.018 33.875 32.600 0.428 0.000 1.694 88 M HN -0.108 nan 8.290 nan 0.000 0.461 89 P HA -0.033 nan 4.420 nan 0.000 0.242 89 P C 0.266 177.666 177.300 0.167 0.000 1.197 89 P CA 0.907 64.159 63.100 0.252 0.000 0.765 89 P CB 0.288 32.051 31.700 0.105 0.000 0.936 90 E N 0.751 121.013 120.200 0.103 0.000 2.051 90 E HA 0.095 4.445 4.350 0.000 0.000 0.192 90 E C 1.558 178.202 176.600 0.073 0.000 0.991 90 E CA 1.355 57.800 56.400 0.075 0.000 0.799 90 E CB -1.062 28.672 29.700 0.057 0.000 0.748 90 E HN 0.353 nan 8.360 nan 0.000 0.449 91 G N -0.548 108.310 108.800 0.096 0.000 2.587 91 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 91 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 91 G C -0.885 174.115 174.900 0.168 0.000 1.327 91 G CA -0.391 44.737 45.100 0.047 0.000 0.898 91 G HN 0.441 nan 8.290 nan 0.000 0.551 92 Y N -4.337 116.028 120.300 0.107 0.000 2.713 92 Y HA 0.688 5.238 4.550 0.000 0.000 0.335 92 Y C -0.534 175.466 175.900 0.166 0.000 1.222 92 Y CA -1.362 56.835 58.100 0.162 0.000 1.061 92 Y CB 0.967 39.586 38.460 0.264 0.000 1.314 92 Y HN 0.861 nan 8.280 nan 0.000 0.453 93 V N 2.593 122.727 119.914 0.366 0.000 2.328 93 V HA 0.324 4.444 4.120 0.000 0.000 0.278 93 V C -0.481 175.816 176.094 0.339 0.000 1.021 93 V CA -0.404 62.045 62.300 0.249 0.000 0.838 93 V CB 1.072 33.001 31.823 0.177 0.000 0.999 93 V HN 0.779 nan 8.190 nan 0.000 0.447 94 Q N 4.386 124.372 119.800 0.309 0.000 2.303 94 Q HA 0.436 4.777 4.340 0.000 0.000 0.257 94 Q C -0.666 175.449 176.000 0.192 0.000 0.941 94 Q CA -0.284 55.706 55.803 0.312 0.000 0.931 94 Q CB 1.057 29.997 28.738 0.337 0.000 1.215 94 Q HN 0.750 nan 8.270 nan 0.000 0.437 95 E N 4.019 124.322 120.200 0.172 0.000 2.218 95 E HA 0.461 4.811 4.350 0.000 0.000 0.263 95 E C -1.072 175.595 176.600 0.112 0.000 0.879 95 E CA -0.636 55.837 56.400 0.120 0.000 0.762 95 E CB 1.940 31.702 29.700 0.104 0.000 1.166 95 E HN 0.475 nan 8.360 nan 0.000 0.415 96 R N 1.058 121.604 120.500 0.077 0.000 2.837 96 R HA 0.579 4.919 4.340 0.000 0.000 0.271 96 R C -0.962 175.332 176.300 -0.009 0.000 0.993 96 R CA -0.869 55.258 56.100 0.045 0.000 0.931 96 R CB 2.440 32.746 30.300 0.010 0.000 1.206 96 R HN 0.318 nan 8.270 nan 0.000 0.474 97 T N 2.260 116.783 114.554 -0.051 0.000 2.930 97 T HA 0.415 4.765 4.350 0.000 0.000 0.313 97 T C -0.178 174.309 174.700 -0.356 0.000 1.019 97 T CA -0.479 61.498 62.100 -0.204 0.000 1.004 97 T CB 0.463 69.226 68.868 -0.174 0.000 0.987 97 T HN 0.306 nan 8.240 nan 0.000 0.456 98 I N 3.641 123.968 120.570 -0.405 0.000 2.304 98 I HA 0.380 4.551 4.170 0.000 0.000 0.291 98 I C -0.639 175.187 176.117 -0.486 0.000 1.018 98 I CA -0.623 60.365 61.300 -0.520 0.000 1.260 98 I CB 0.663 38.344 38.000 -0.532 0.000 1.390 98 I HN 0.526 nan 8.210 nan 0.000 0.475 99 F N 6.372 126.192 119.950 -0.216 0.000 2.361 99 F HA 0.384 4.912 4.527 0.000 0.000 0.364 99 F C -0.121 175.537 175.800 -0.237 0.000 1.120 99 F CA -0.516 57.412 58.000 -0.121 0.000 1.102 99 F CB 0.517 39.509 39.000 -0.013 0.000 1.183 99 F HN 0.238 nan 8.300 nan 0.000 0.476 100 F N 3.271 123.216 119.950 -0.008 0.000 2.424 100 F HA 0.280 4.807 4.527 0.000 0.000 0.356 100 F C 0.735 176.515 175.800 -0.033 0.000 1.110 100 F CA -0.829 57.143 58.000 -0.046 0.000 1.161 100 F CB 0.673 39.596 39.000 -0.129 0.000 1.115 100 F HN 0.339 nan 8.300 nan 0.000 0.507 101 K N 2.543 123.010 120.400 0.113 0.000 2.414 101 K HA -0.051 4.269 4.320 0.000 0.000 0.272 101 K C 0.336 176.965 176.600 0.048 0.000 0.993 101 K CA 0.283 56.606 56.287 0.061 0.000 0.964 101 K CB 0.267 32.787 32.500 0.034 0.000 0.925 101 K HN 0.670 nan 8.250 nan 0.000 0.487 102 D N 1.241 121.649 120.400 0.014 0.000 2.882 102 D HA -0.234 4.406 4.640 0.000 0.000 0.229 102 D C -0.390 175.892 176.300 -0.029 0.000 1.167 102 D CA 1.461 55.457 54.000 -0.006 0.000 0.759 102 D CB -0.417 40.384 40.800 0.001 0.000 1.088 102 D HN 0.656 nan 8.370 nan 0.000 0.425 103 D N -2.486 117.882 120.400 -0.054 0.000 2.970 103 D HA 0.407 5.047 4.640 0.000 0.000 0.344 103 D C 0.861 176.955 176.300 -0.344 0.000 1.365 103 D CA 0.163 54.059 54.000 -0.174 0.000 0.910 103 D CB 0.492 41.201 40.800 -0.151 0.000 1.445 103 D HN 0.005 nan 8.370 nan 0.000 0.532 104 G N -0.408 107.852 108.800 -0.901 0.000 2.418 104 G HA2 0.362 4.323 3.960 0.000 0.000 0.276 104 G HA3 0.362 4.323 3.960 0.000 0.000 0.276 104 G C -0.214 174.246 174.900 -0.732 0.000 1.442 104 G CA 0.507 44.797 45.100 -1.351 0.000 1.066 104 G HN 0.744 nan 8.290 nan 0.000 0.553 105 N N -3.911 114.484 118.700 -0.507 0.000 2.745 105 N HA 0.357 5.098 4.740 0.000 0.000 0.256 105 N C -1.667 174.093 175.510 0.416 0.000 1.268 105 N CA -0.822 52.260 53.050 0.053 0.000 0.887 105 N CB 1.031 39.417 38.487 -0.169 0.000 1.575 105 N HN 0.322 nan 8.380 nan 0.000 0.496 106 Y N 0.195 120.643 120.300 0.246 0.000 2.565 106 Y HA 0.769 5.319 4.550 0.000 0.000 0.325 106 Y C -0.095 175.789 175.900 -0.027 0.000 1.221 106 Y CA -1.011 57.183 58.100 0.156 0.000 1.316 106 Y CB 1.218 39.776 38.460 0.163 0.000 1.404 106 Y HN 0.750 nan 8.280 nan 0.000 0.527 107 K N 0.384 120.872 120.400 0.147 0.000 2.670 107 K HA 0.313 4.633 4.320 0.000 0.000 0.274 107 K C -1.309 175.297 176.600 0.011 0.000 1.068 107 K CA -0.232 56.074 56.287 0.033 0.000 0.967 107 K CB 0.663 33.176 32.500 0.021 0.000 1.297 107 K HN 0.710 nan 8.250 nan 0.000 0.477 108 T N 0.144 114.704 114.554 0.011 0.000 2.940 108 T HA 0.714 5.064 4.350 0.000 0.000 0.288 108 T C -0.699 174.016 174.700 0.025 0.000 1.033 108 T CA -0.933 61.170 62.100 0.004 0.000 1.033 108 T CB 1.785 70.660 68.868 0.013 0.000 1.079 108 T HN 0.470 nan 8.240 nan 0.000 0.496 109 R N 0.773 121.284 120.500 0.019 0.000 2.515 109 R HA 0.694 5.034 4.340 0.000 0.000 0.291 109 R C -1.397 174.921 176.300 0.031 0.000 1.046 109 R CA -0.474 55.647 56.100 0.036 0.000 0.914 109 R CB 1.325 31.640 30.300 0.026 0.000 1.191 109 R HN 1.073 nan 8.270 nan 0.000 0.435 110 A N 3.272 126.124 122.820 0.052 0.000 2.530 110 A HA 0.701 5.021 4.320 0.000 0.000 0.288 110 A C -1.436 176.164 177.584 0.027 0.000 1.172 110 A CA -0.757 51.301 52.037 0.035 0.000 0.733 110 A CB 1.923 20.950 19.000 0.045 0.000 1.320 110 A HN 0.724 nan 8.150 nan 0.000 0.419 111 E N -0.390 119.801 120.200 -0.015 0.000 2.292 111 E HA 0.533 4.883 4.350 0.000 0.000 0.272 111 E C -1.773 174.742 176.600 -0.141 0.000 0.881 111 E CA -0.663 55.699 56.400 -0.064 0.000 0.754 111 E CB 2.540 32.222 29.700 -0.030 0.000 1.201 111 E HN 0.347 nan 8.360 nan 0.000 0.425 112 V N 3.689 123.409 119.914 -0.324 0.000 2.376 112 V HA 0.481 4.601 4.120 0.000 0.000 0.287 112 V C -0.065 175.847 176.094 -0.304 0.000 1.015 112 V CA -0.614 61.464 62.300 -0.371 0.000 0.834 112 V CB 1.178 32.616 31.823 -0.642 0.000 1.001 112 V HN 0.507 nan 8.190 nan 0.000 0.428 113 K N 3.197 123.502 120.400 -0.159 0.000 2.499 113 K HA 0.581 4.901 4.320 0.000 0.000 0.277 113 K C -1.993 174.565 176.600 -0.069 0.000 1.025 113 K CA -0.723 55.523 56.287 -0.068 0.000 0.900 113 K CB 2.696 35.187 32.500 -0.015 0.000 1.494 113 K HN 0.341 nan 8.250 nan 0.000 0.442 114 F N 1.658 121.601 119.950 -0.012 0.000 2.421 114 F HA 0.322 4.849 4.527 0.000 0.000 0.337 114 F C 0.127 175.917 175.800 -0.016 0.000 1.105 114 F CA -0.275 57.713 58.000 -0.019 0.000 1.049 114 F CB 1.342 40.310 39.000 -0.053 0.000 1.139 114 F HN 0.221 nan 8.300 nan 0.000 0.479 115 E N 3.331 123.701 120.200 0.283 0.000 2.267 115 E HA 0.399 4.749 4.350 0.000 0.000 0.248 115 E C 0.650 177.344 176.600 0.157 0.000 0.899 115 E CA -0.090 56.401 56.400 0.153 0.000 0.764 115 E CB 1.177 30.930 29.700 0.088 0.000 1.227 115 E HN 0.809 nan 8.360 nan 0.000 0.421 116 G N 4.667 113.523 108.800 0.092 0.000 2.622 116 G HA2 -0.381 3.579 3.960 0.000 0.000 0.307 116 G HA3 -0.381 3.579 3.960 0.000 0.000 0.307 116 G C 0.622 175.558 174.900 0.060 0.000 1.226 116 G CA 0.544 45.667 45.100 0.039 0.000 0.997 116 G HN 0.537 nan 8.290 nan 0.000 0.551 117 D N 1.097 121.539 120.400 0.069 0.000 2.347 117 D HA 0.125 4.766 4.640 0.000 0.000 0.215 117 D C 1.171 177.647 176.300 0.294 0.000 0.976 117 D CA 1.332 55.394 54.000 0.104 0.000 0.884 117 D CB -0.117 40.715 40.800 0.054 0.000 0.915 117 D HN 0.336 nan 8.370 nan 0.000 0.526 118 T N 1.446 116.155 114.554 0.258 0.000 2.744 118 T HA 0.302 4.653 4.350 0.000 0.000 0.291 118 T C 0.222 174.949 174.700 0.045 0.000 0.957 118 T CA -0.620 61.586 62.100 0.177 0.000 1.002 118 T CB 1.782 70.699 68.868 0.082 0.000 0.919 118 T HN -0.055 nan 8.240 nan 0.000 0.468 119 L N 5.159 126.260 121.223 -0.205 0.000 2.426 119 L HA 0.510 4.850 4.340 0.000 0.000 0.271 119 L C -0.821 175.964 176.870 -0.143 0.000 1.169 119 L CA 0.200 54.741 54.840 -0.498 0.000 0.836 119 L CB 0.460 42.304 42.059 -0.358 0.000 1.112 119 L HN 0.408 nan 8.230 nan 0.000 0.465 120 V N 4.173 124.010 119.914 -0.128 0.000 2.760 120 V HA 0.441 4.561 4.120 0.000 0.000 0.309 120 V C -0.938 175.134 176.094 -0.035 0.000 1.077 120 V CA -0.772 61.503 62.300 -0.042 0.000 0.910 120 V CB 1.970 33.781 31.823 -0.020 0.000 1.008 120 V HN 0.847 nan 8.190 nan 0.000 0.424 121 N N 3.746 122.448 118.700 0.004 0.000 2.491 121 N HA 0.436 5.176 4.740 0.000 0.000 0.274 121 N C -0.815 174.708 175.510 0.022 0.000 1.023 121 N CA -0.560 52.494 53.050 0.008 0.000 0.902 121 N CB 1.418 39.934 38.487 0.047 0.000 1.267 121 N HN 0.612 nan 8.380 nan 0.000 0.503 122 R N 3.458 123.960 120.500 0.003 0.000 2.338 122 R HA 0.578 4.919 4.340 0.000 0.000 0.317 122 R C -0.287 176.013 176.300 0.001 0.000 0.968 122 R CA -0.572 55.531 56.100 0.004 0.000 0.849 122 R CB 1.180 31.477 30.300 -0.004 0.000 1.128 122 R HN 0.555 nan 8.270 nan 0.000 0.448 123 I N 0.515 121.082 120.570 -0.005 0.000 2.957 123 I HA 0.374 4.545 4.170 0.000 0.000 0.310 123 I C -0.249 175.839 176.117 -0.049 0.000 1.063 123 I CA -0.763 60.527 61.300 -0.017 0.000 1.033 123 I CB 2.279 40.271 38.000 -0.013 0.000 1.230 123 I HN 0.535 nan 8.210 nan 0.000 0.447 124 E N 3.419 123.585 120.200 -0.056 0.000 2.908 124 E HA 0.327 4.677 4.350 0.000 0.000 0.291 124 E C -1.678 174.864 176.600 -0.097 0.000 1.154 124 E CA -0.362 55.987 56.400 -0.084 0.000 0.784 124 E CB 1.337 31.004 29.700 -0.055 0.000 1.500 124 E HN 0.536 nan 8.360 nan 0.000 0.382 125 L N 3.246 124.376 121.223 -0.155 0.000 2.371 125 L HA 0.521 4.861 4.340 0.000 0.000 0.272 125 L C -0.890 175.878 176.870 -0.169 0.000 1.124 125 L CA -0.143 54.591 54.840 -0.176 0.000 0.816 125 L CB 0.538 42.439 42.059 -0.264 0.000 1.129 125 L HN 0.277 nan 8.230 nan 0.000 0.448 126 K N 3.385 123.722 120.400 -0.105 0.000 2.581 126 K HA 0.717 5.037 4.320 0.000 0.000 0.249 126 K C -1.179 175.452 176.600 0.052 0.000 0.966 126 K CA -0.154 56.108 56.287 -0.042 0.000 0.811 126 K CB 1.753 34.242 32.500 -0.018 0.000 1.223 126 K HN 0.694 nan 8.250 nan 0.000 0.438 127 G N 3.937 112.803 108.800 0.109 0.000 2.667 127 G HA2 0.787 4.748 3.960 0.000 0.000 0.298 127 G HA3 0.787 4.748 3.960 0.000 0.000 0.298 127 G C -1.088 174.026 174.900 0.357 0.000 1.377 127 G CA -0.906 44.398 45.100 0.340 0.000 0.964 127 G HN 0.769 nan 8.290 nan 0.000 0.493 128 I N -2.209 118.629 120.570 0.446 0.000 3.102 128 I HA 0.730 4.900 4.170 0.000 0.000 0.310 128 I C -0.914 175.321 176.117 0.197 0.000 1.246 128 I CA -1.085 60.414 61.300 0.332 0.000 0.979 128 I CB 2.778 40.875 38.000 0.161 0.000 1.267 128 I HN 0.484 nan 8.210 nan 0.000 0.451 129 D N 0.489 120.964 120.400 0.125 0.000 3.124 129 D HA -0.151 4.489 4.640 0.000 0.000 0.212 129 D C -0.873 175.311 176.300 -0.194 0.000 1.092 129 D CA 0.811 54.775 54.000 -0.059 0.000 0.939 129 D CB -1.671 39.048 40.800 -0.135 0.000 1.088 129 D HN 0.441 nan 8.370 nan 0.000 0.432 130 F N 1.798 121.705 119.950 -0.071 0.000 2.421 130 F HA 0.229 4.756 4.527 0.000 0.000 0.358 130 F C 1.353 177.090 175.800 -0.104 0.000 1.115 130 F CA -0.677 57.251 58.000 -0.121 0.000 1.160 130 F CB 0.737 39.623 39.000 -0.190 0.000 1.123 130 F HN -0.400 nan 8.300 nan 0.000 0.508 131 K N 3.880 124.288 120.400 0.013 0.000 2.453 131 K HA -0.067 4.253 4.320 0.000 0.000 0.280 131 K C 0.982 177.584 176.600 0.004 0.000 1.045 131 K CA 0.232 56.518 56.287 -0.001 0.000 1.059 131 K CB 0.160 32.649 32.500 -0.019 0.000 0.901 131 K HN 0.767 nan 8.250 nan 0.000 0.475 132 E N 1.506 121.704 120.200 -0.005 0.000 2.339 132 E HA -0.212 4.138 4.350 0.000 0.000 0.201 132 E C 0.365 176.953 176.600 -0.021 0.000 1.015 132 E CA 1.469 57.855 56.400 -0.023 0.000 0.841 132 E CB 0.198 29.889 29.700 -0.015 0.000 0.754 132 E HN 0.604 nan 8.360 nan 0.000 0.508 133 D N -0.955 119.438 120.400 -0.013 0.000 2.593 133 D HA 0.079 4.719 4.640 0.000 0.000 0.241 133 D C 0.603 176.895 176.300 -0.013 0.000 1.257 133 D CA -0.219 53.775 54.000 -0.009 0.000 0.828 133 D CB -0.015 40.783 40.800 -0.002 0.000 1.049 133 D HN -0.042 nan 8.370 nan 0.000 0.490 134 G N 0.490 109.277 108.800 -0.022 0.000 2.616 134 G HA2 0.003 3.963 3.960 0.000 0.000 0.268 134 G HA3 0.003 3.963 3.960 0.000 0.000 0.268 134 G C 0.939 175.814 174.900 -0.042 0.000 1.213 134 G CA -0.516 44.568 45.100 -0.026 0.000 0.926 134 G HN 0.000 nan 8.290 nan 0.000 0.523 135 N N -0.453 118.224 118.700 -0.039 0.000 2.381 135 N HA -0.105 4.636 4.740 0.000 0.000 0.182 135 N C 2.030 177.471 175.510 -0.116 0.000 1.025 135 N CA 0.536 53.561 53.050 -0.042 0.000 0.888 135 N CB 0.051 38.533 38.487 -0.009 0.000 0.965 135 N HN 0.337 nan 8.380 nan 0.000 0.438 136 I N 0.803 121.272 120.570 -0.168 0.000 2.270 136 I HA -0.066 4.105 4.170 0.000 0.000 0.239 136 I C 2.244 178.108 176.117 -0.422 0.000 1.080 136 I CA 0.735 61.842 61.300 -0.320 0.000 1.383 136 I CB -1.188 36.585 38.000 -0.378 0.000 1.097 136 I HN 0.042 nan 8.210 nan 0.000 0.420 137 L N 0.490 121.537 121.223 -0.292 0.000 2.270 137 L HA 0.048 4.388 4.340 0.000 0.000 0.210 137 L C 2.058 178.828 176.870 -0.165 0.000 1.104 137 L CA 0.880 55.539 54.840 -0.302 0.000 0.804 137 L CB -0.641 41.301 42.059 -0.196 0.000 0.937 137 L HN 0.300 nan 8.230 nan 0.000 0.450 138 G N -2.213 106.533 108.800 -0.091 0.000 3.262 138 G HA2 -0.042 3.918 3.960 0.000 0.000 0.228 138 G HA3 -0.042 3.918 3.960 0.000 0.000 0.228 138 G C 0.255 175.207 174.900 0.086 0.000 1.197 138 G CA -0.351 44.762 45.100 0.021 0.000 0.819 138 G HN 0.511 nan 8.290 nan 0.000 0.531 139 H N -0.014 119.017 119.070 -0.066 0.000 2.315 139 H HA -0.136 4.420 4.556 0.000 0.000 0.324 139 H C 0.660 175.982 175.328 -0.010 0.000 0.996 139 H CA 1.141 57.161 56.048 -0.046 0.000 1.090 139 H CB -0.661 29.074 29.762 -0.045 0.000 1.580 139 H HN 0.493 nan 8.280 nan 0.000 0.374 140 K N 0.834 121.262 120.400 0.048 0.000 2.410 140 K HA 0.252 4.573 4.320 0.000 0.000 0.200 140 K C 0.758 177.398 176.600 0.067 0.000 1.023 140 K CA 0.002 56.322 56.287 0.056 0.000 1.149 140 K CB 0.903 33.422 32.500 0.032 0.000 0.859 140 K HN 0.240 nan 8.250 nan 0.000 0.514 141 L N 1.857 123.129 121.223 0.082 0.000 2.334 141 L HA 0.231 4.571 4.340 0.000 0.000 0.277 141 L C 0.442 177.410 176.870 0.163 0.000 1.075 141 L CA -0.567 54.342 54.840 0.115 0.000 0.804 141 L CB 1.047 43.171 42.059 0.108 0.000 1.174 141 L HN 0.139 nan 8.230 nan 0.000 0.438 142 E N 1.206 121.503 120.200 0.162 0.000 2.373 142 E HA -0.025 4.325 4.350 0.000 0.000 0.267 142 E C -0.903 175.849 176.600 0.254 0.000 1.032 142 E CA -0.282 56.226 56.400 0.181 0.000 0.889 142 E CB 0.755 30.538 29.700 0.137 0.000 0.984 142 E HN 0.322 nan 8.360 nan 0.000 0.425 143 Y N 5.155 125.533 120.300 0.130 0.000 2.518 143 Y HA 0.002 4.552 4.550 0.000 0.000 0.337 143 Y C -0.553 175.432 175.900 0.142 0.000 1.261 143 Y CA -0.109 58.080 58.100 0.147 0.000 1.856 143 Y CB -0.971 37.553 38.460 0.107 0.000 1.798 143 Y HN 0.522 nan 8.280 nan 0.000 0.440 144 N N 1.305 120.018 118.700 0.023 0.000 3.308 144 N HA 0.349 5.090 4.740 0.000 0.000 0.276 144 N C -2.373 173.242 175.510 0.175 0.000 1.533 144 N CA -1.048 52.010 53.050 0.012 0.000 0.878 144 N CB 1.159 39.681 38.487 0.058 0.000 1.566 144 N HN 0.152 nan 8.380 nan 0.000 0.546 145 Y N -0.891 119.398 120.300 -0.019 0.000 2.552 145 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 145 Y C -1.006 174.892 175.900 -0.003 0.000 1.094 145 Y CA -0.773 57.340 58.100 0.022 0.000 1.028 145 Y CB 1.862 40.336 38.460 0.024 0.000 1.321 145 Y HN 0.582 nan 8.280 nan 0.000 0.456 146 N N 0.557 119.167 118.700 -0.150 0.000 2.604 146 N HA 0.401 5.141 4.740 0.000 0.000 0.297 146 N C -1.219 174.019 175.510 -0.453 0.000 1.266 146 N CA -0.567 52.328 53.050 -0.259 0.000 0.961 146 N CB 1.522 39.806 38.487 -0.338 0.000 1.166 146 N HN 0.425 nan 8.380 nan 0.000 0.601 147 S N -0.418 114.949 115.700 -0.555 0.000 2.480 147 S HA 0.406 4.876 4.470 0.000 0.000 0.286 147 S C -0.895 173.249 174.600 -0.759 0.000 1.180 147 S CA -0.432 57.487 58.200 -0.468 0.000 1.075 147 S CB 0.199 63.263 63.200 -0.226 0.000 0.996 147 S HN 0.416 nan 8.310 nan 0.000 0.487 148 H N 0.766 119.776 119.070 -0.101 0.000 2.928 148 H HA 0.478 5.034 4.556 0.000 0.000 0.371 148 H C -0.689 174.492 175.328 -0.244 0.000 1.186 148 H CA -0.992 54.955 56.048 -0.168 0.000 1.134 148 H CB 0.990 30.645 29.762 -0.177 0.000 1.824 148 H HN 0.392 nan 8.280 nan 0.000 0.554 149 N N 0.976 119.543 118.700 -0.221 0.000 2.408 149 N HA 0.253 4.993 4.740 0.000 0.000 0.280 149 N C -0.969 174.126 175.510 -0.691 0.000 1.002 149 N CA -0.463 52.312 53.050 -0.459 0.000 0.907 149 N CB 2.423 40.472 38.487 -0.729 0.000 1.161 149 N HN 0.189 nan 8.380 nan 0.000 0.488 150 V N 3.739 123.314 119.914 -0.565 0.000 2.348 150 V HA 0.211 4.331 4.120 0.000 0.000 0.270 150 V C -0.636 175.268 176.094 -0.318 0.000 1.037 150 V CA -0.578 61.404 62.300 -0.531 0.000 0.872 150 V CB -0.513 30.992 31.823 -0.529 0.000 1.002 150 V HN 0.437 nan 8.190 nan 0.000 0.464 151 Y N 5.244 125.583 120.300 0.064 0.000 2.383 151 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 151 Y C 0.365 176.305 175.900 0.067 0.000 0.986 151 Y CA -0.731 57.411 58.100 0.071 0.000 1.175 151 Y CB 0.666 39.164 38.460 0.064 0.000 1.152 151 Y HN 0.459 nan 8.280 nan 0.000 0.511 152 I N 6.159 126.811 120.570 0.137 0.000 2.339 152 I HA 0.456 4.626 4.170 0.000 0.000 0.290 152 I C -0.190 175.997 176.117 0.116 0.000 0.994 152 I CA -0.636 60.714 61.300 0.083 0.000 1.191 152 I CB 0.932 38.915 38.000 -0.028 0.000 1.343 152 I HN 0.614 nan 8.210 nan 0.000 0.458 153 M N 5.102 124.762 119.600 0.099 0.000 2.658 153 M HA 0.920 5.400 4.480 0.000 0.000 0.295 153 M C -1.336 174.981 176.300 0.030 0.000 1.248 153 M CA -0.644 54.707 55.300 0.084 0.000 0.843 153 M CB 2.340 34.985 32.600 0.075 0.000 1.749 153 M HN 0.455 nan 8.290 nan 0.000 0.464 154 A N 0.716 123.548 122.820 0.021 0.000 2.295 154 A HA 0.591 4.911 4.320 0.000 0.000 0.318 154 A C -1.136 176.440 177.584 -0.013 0.000 1.134 154 A CA -0.362 51.660 52.037 -0.024 0.000 0.827 154 A CB 0.822 19.816 19.000 -0.010 0.000 1.136 154 A HN 0.877 nan 8.150 nan 0.000 0.493 155 D N 0.718 121.098 120.400 -0.033 0.000 2.517 155 D HA 0.266 4.906 4.640 0.000 0.000 0.301 155 D C 0.868 177.165 176.300 -0.005 0.000 1.202 155 D CA -0.254 53.739 54.000 -0.011 0.000 0.910 155 D CB 0.092 40.885 40.800 -0.011 0.000 1.021 155 D HN 0.504 nan 8.370 nan 0.000 0.499 156 K N 0.684 121.086 120.400 0.004 0.000 2.127 156 K HA -0.324 3.997 4.320 0.000 0.000 0.212 156 K C 2.009 178.620 176.600 0.017 0.000 1.050 156 K CA 1.756 58.050 56.287 0.012 0.000 0.929 156 K CB 0.007 32.516 32.500 0.015 0.000 0.715 156 K HN 0.522 nan 8.250 nan 0.000 0.457 157 Q N 1.287 121.096 119.800 0.016 0.000 1.935 157 Q HA -0.229 4.111 4.340 0.000 0.000 0.212 157 Q C 1.536 177.550 176.000 0.025 0.000 1.008 157 Q CA 1.684 57.498 55.803 0.019 0.000 0.868 157 Q CB -0.697 28.051 28.738 0.017 0.000 0.946 157 Q HN 0.340 nan 8.270 nan 0.000 0.418 158 K N 1.441 121.856 120.400 0.025 0.000 2.616 158 K HA -0.040 4.280 4.320 0.000 0.000 0.192 158 K C -0.035 176.592 176.600 0.045 0.000 1.031 158 K CA 0.296 56.605 56.287 0.036 0.000 1.004 158 K CB -0.550 31.972 32.500 0.036 0.000 0.810 158 K HN 0.337 nan 8.250 nan 0.000 0.497 159 N N 0.405 119.127 118.700 0.037 0.000 2.629 159 N HA -0.219 4.521 4.740 0.000 0.000 0.278 159 N C -0.351 175.200 175.510 0.068 0.000 1.102 159 N CA 0.867 53.949 53.050 0.053 0.000 0.759 159 N CB -0.828 37.700 38.487 0.069 0.000 0.911 159 N HN 0.432 nan 8.380 nan 0.000 0.553 160 G N 0.309 109.099 108.800 -0.016 0.000 3.319 160 G HA2 0.663 4.623 3.960 0.000 0.000 0.158 160 G HA3 0.663 4.623 3.960 0.000 0.000 0.158 160 G C -0.688 173.965 174.900 -0.411 0.000 1.205 160 G CA -0.114 44.883 45.100 -0.172 0.000 1.252 160 G HN 0.890 nan 8.290 nan 0.000 0.668 161 I N -2.654 117.668 120.570 -0.414 0.000 2.947 161 I HA 0.662 4.832 4.170 0.000 0.000 0.301 161 I C -1.856 174.182 176.117 -0.132 0.000 1.453 161 I CA -1.107 59.996 61.300 -0.329 0.000 0.984 161 I CB 2.414 40.082 38.000 -0.554 0.000 1.333 161 I HN 0.267 nan 8.210 nan 0.000 0.475 162 K N 2.531 122.913 120.400 -0.030 0.000 2.318 162 K HA 0.855 5.175 4.320 0.000 0.000 0.249 162 K C -1.489 175.182 176.600 0.118 0.000 0.942 162 K CA -0.902 55.421 56.287 0.060 0.000 0.808 162 K CB 3.080 35.624 32.500 0.073 0.000 1.189 162 K HN 0.495 nan 8.250 nan 0.000 0.428 163 V N 2.305 122.330 119.914 0.184 0.000 2.841 163 V HA 0.411 4.531 4.120 0.000 0.000 0.310 163 V C -0.924 175.328 176.094 0.264 0.000 1.090 163 V CA -1.103 61.347 62.300 0.250 0.000 0.930 163 V CB 2.157 34.165 31.823 0.309 0.000 1.014 163 V HN 0.815 nan 8.190 nan 0.000 0.425 164 N N 3.789 122.680 118.700 0.318 0.000 2.225 164 N HA 0.829 5.569 4.740 0.000 0.000 0.298 164 N C -1.358 174.388 175.510 0.394 0.000 1.076 164 N CA -0.356 52.823 53.050 0.215 0.000 0.792 164 N CB 3.158 41.770 38.487 0.210 0.000 1.498 164 N HN 0.743 nan 8.380 nan 0.000 0.474 165 F N -1.866 118.029 119.950 -0.091 0.000 2.689 165 F HA 0.356 4.883 4.527 0.000 0.000 0.314 165 F C -1.847 173.798 175.800 -0.259 0.000 1.068 165 F CA -1.114 56.800 58.000 -0.144 0.000 1.023 165 F CB 0.889 39.764 39.000 -0.209 0.000 1.264 165 F HN 0.104 nan 8.300 nan 0.000 0.474 166 K N 4.652 125.027 120.400 -0.041 0.000 2.240 166 K HA 0.555 4.875 4.320 0.000 0.000 0.271 166 K C -0.674 175.795 176.600 -0.217 0.000 1.018 166 K CA -0.823 55.376 56.287 -0.145 0.000 0.874 166 K CB 1.659 34.125 32.500 -0.057 0.000 1.098 166 K HN 0.474 nan 8.250 nan 0.000 0.458 167 I N 3.029 123.361 120.570 -0.397 0.000 2.532 167 I HA 0.215 4.385 4.170 0.000 0.000 0.292 167 I C 0.429 176.303 176.117 -0.405 0.000 1.014 167 I CA -0.500 60.385 61.300 -0.691 0.000 1.340 167 I CB 1.117 38.654 38.000 -0.772 0.000 1.422 167 I HN 0.454 nan 8.210 nan 0.000 0.528 168 R N 4.931 125.253 120.500 -0.297 0.000 2.275 168 R HA 0.347 4.687 4.340 0.000 0.000 0.326 168 R C -0.749 175.410 176.300 -0.234 0.000 0.973 168 R CA -0.566 55.462 56.100 -0.120 0.000 0.854 168 R CB 0.921 31.226 30.300 0.009 0.000 1.156 168 R HN 0.490 nan 8.270 nan 0.000 0.487 169 H N 2.419 121.456 119.070 -0.056 0.000 2.597 169 H HA 0.189 4.746 4.556 0.000 0.000 0.303 169 H C -0.246 175.089 175.328 0.011 0.000 1.057 169 H CA -0.738 55.291 56.048 -0.030 0.000 1.261 169 H CB 1.003 30.791 29.762 0.044 0.000 1.397 169 H HN 0.347 nan 8.280 nan 0.000 0.461 170 N N 3.339 122.104 118.700 0.109 0.000 2.513 170 N HA 0.108 4.848 4.740 0.000 0.000 0.268 170 N C 0.379 175.951 175.510 0.103 0.000 1.180 170 N CA 0.043 53.144 53.050 0.085 0.000 0.948 170 N CB 1.154 39.676 38.487 0.057 0.000 1.083 170 N HN 0.483 nan 8.380 nan 0.000 0.455 171 I N 1.078 121.697 120.570 0.081 0.000 2.566 171 I HA 0.092 4.262 4.170 0.000 0.000 0.303 171 I C 1.603 177.758 176.117 0.064 0.000 0.983 171 I CA -0.455 60.890 61.300 0.074 0.000 1.235 171 I CB 1.165 39.201 38.000 0.059 0.000 1.386 171 I HN 0.445 nan 8.210 nan 0.000 0.494 172 E N 1.907 122.146 120.200 0.064 0.000 2.401 172 E HA -0.218 4.132 4.350 0.000 0.000 0.199 172 E C 0.696 177.322 176.600 0.044 0.000 1.023 172 E CA 1.138 57.572 56.400 0.057 0.000 0.859 172 E CB -0.066 29.670 29.700 0.060 0.000 0.780 172 E HN 0.711 nan 8.360 nan 0.000 0.523 173 D N -1.565 118.858 120.400 0.039 0.000 2.354 173 D HA 0.041 4.681 4.640 0.000 0.000 0.209 173 D C 1.312 177.629 176.300 0.028 0.000 1.015 173 D CA 0.754 54.772 54.000 0.030 0.000 0.867 173 D CB 0.563 41.379 40.800 0.027 0.000 0.933 173 D HN 0.118 nan 8.370 nan 0.000 0.520 174 G N -0.419 108.400 108.800 0.032 0.000 2.316 174 G HA2 -0.263 3.697 3.960 0.000 0.000 0.203 174 G HA3 -0.263 3.697 3.960 0.000 0.000 0.203 174 G C 0.522 175.438 174.900 0.027 0.000 0.999 174 G CA 0.156 45.272 45.100 0.027 0.000 0.649 174 G HN 0.560 nan 8.290 nan 0.000 0.489 175 S N -0.846 114.872 115.700 0.029 0.000 2.632 175 S HA 0.580 5.050 4.470 0.000 0.000 0.254 175 S C 0.225 174.848 174.600 0.039 0.000 1.291 175 S CA 0.758 58.976 58.200 0.030 0.000 0.974 175 S CB 1.117 64.335 63.200 0.030 0.000 1.016 175 S HN 1.127 nan 8.310 nan 0.000 0.579 176 V N 2.265 122.204 119.914 0.041 0.000 2.612 176 V HA 0.370 4.491 4.120 0.000 0.000 0.301 176 V C -0.829 175.307 176.094 0.070 0.000 1.059 176 V CA -0.712 61.620 62.300 0.054 0.000 0.886 176 V CB 1.640 33.484 31.823 0.035 0.000 1.007 176 V HN 0.888 nan 8.190 nan 0.000 0.426 177 Q N 3.839 123.706 119.800 0.111 0.000 2.274 177 Q HA 0.590 4.931 4.340 0.000 0.000 0.256 177 Q C -1.314 174.783 176.000 0.161 0.000 0.927 177 Q CA -0.096 55.791 55.803 0.139 0.000 0.939 177 Q CB 1.462 30.301 28.738 0.168 0.000 1.201 177 Q HN 0.598 nan 8.270 nan 0.000 0.426 178 L N 3.173 124.459 121.223 0.104 0.000 2.325 178 L HA 0.766 5.107 4.340 0.000 0.000 0.279 178 L C -0.735 176.134 176.870 -0.002 0.000 1.054 178 L CA -0.070 54.798 54.840 0.046 0.000 0.804 178 L CB 1.716 43.781 42.059 0.011 0.000 1.200 178 L HN 0.809 nan 8.230 nan 0.000 0.436 179 A N 2.482 125.252 122.820 -0.082 0.000 2.409 179 A HA 0.441 4.761 4.320 0.000 0.000 0.300 179 A C -0.985 176.519 177.584 -0.134 0.000 1.273 179 A CA -0.591 51.283 52.037 -0.272 0.000 0.774 179 A CB 0.256 19.067 19.000 -0.314 0.000 1.144 179 A HN 0.610 nan 8.150 nan 0.000 0.472 180 D N 1.686 122.016 120.400 -0.117 0.000 2.339 180 D HA 0.392 5.032 4.640 0.000 0.000 0.241 180 D C -0.377 175.812 176.300 -0.185 0.000 1.183 180 D CA 0.443 54.366 54.000 -0.128 0.000 0.859 180 D CB 0.235 41.010 40.800 -0.041 0.000 1.067 180 D HN 0.535 nan 8.370 nan 0.000 0.484 181 H N 2.847 121.480 119.070 -0.727 0.000 2.467 181 H HA 0.380 4.936 4.556 0.000 0.000 0.326 181 H C -0.763 174.032 175.328 -0.889 0.000 1.094 181 H CA -0.194 55.369 56.048 -0.809 0.000 1.253 181 H CB 0.519 29.468 29.762 -1.355 0.000 1.439 181 H HN 0.387 nan 8.280 nan 0.000 0.479 182 Y N 1.109 121.388 120.300 -0.036 0.000 2.425 182 Y HA 0.387 4.937 4.550 0.000 0.000 0.344 182 Y C 0.028 175.951 175.900 0.038 0.000 0.969 182 Y CA -0.647 57.476 58.100 0.039 0.000 1.052 182 Y CB 2.004 40.525 38.460 0.102 0.000 1.215 182 Y HN 0.511 nan 8.280 nan 0.000 0.451 183 Q N 2.612 122.541 119.800 0.215 0.000 2.377 183 Q HA 0.483 4.823 4.340 0.000 0.000 0.279 183 Q C -1.995 174.109 176.000 0.173 0.000 1.049 183 Q CA -0.863 55.051 55.803 0.186 0.000 0.825 183 Q CB 2.577 31.447 28.738 0.220 0.000 1.401 183 Q HN 0.784 nan 8.270 nan 0.000 0.404 184 Q N 2.111 122.004 119.800 0.155 0.000 2.305 184 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 184 Q C -1.639 174.443 176.000 0.137 0.000 1.046 184 Q CA -0.754 55.118 55.803 0.114 0.000 0.798 184 Q CB 2.103 30.900 28.738 0.097 0.000 1.286 184 Q HN 0.509 nan 8.270 nan 0.000 0.435 185 N N 1.343 120.084 118.700 0.068 0.000 2.524 185 N HA 0.261 5.001 4.740 0.000 0.000 0.261 185 N C -1.298 174.285 175.510 0.122 0.000 0.998 185 N CA -0.362 52.779 53.050 0.152 0.000 0.915 185 N CB 1.764 40.323 38.487 0.120 0.000 1.187 185 N HN 0.476 nan 8.380 nan 0.000 0.507 186 T N -0.290 114.409 114.554 0.241 0.000 2.794 186 T HA 0.578 4.929 4.350 0.000 0.000 0.280 186 T C -2.693 172.206 174.700 0.332 0.000 0.987 186 T CA -2.332 59.904 62.100 0.226 0.000 0.993 186 T CB 1.459 70.419 68.868 0.153 0.000 0.939 186 T HN 0.054 nan 8.240 nan 0.000 0.449 187 P HA 0.234 nan 4.420 nan 0.000 0.268 187 P C 0.607 178.022 177.300 0.192 0.000 1.208 187 P CA -0.363 62.901 63.100 0.274 0.000 0.777 187 P CB 0.631 32.446 31.700 0.192 0.000 0.875 188 I N 0.604 121.273 120.570 0.165 0.000 2.364 188 I HA 0.046 4.216 4.170 0.000 0.000 0.241 188 I C 1.595 177.760 176.117 0.080 0.000 1.082 188 I CA 0.903 62.270 61.300 0.111 0.000 1.401 188 I CB -0.770 37.283 38.000 0.088 0.000 1.126 188 I HN 0.423 nan 8.210 nan 0.000 0.429 189 G N 0.072 108.914 108.800 0.069 0.000 2.634 189 G HA2 -0.003 3.957 3.960 0.000 0.000 0.255 189 G HA3 -0.003 3.957 3.960 0.000 0.000 0.255 189 G C -0.123 174.805 174.900 0.047 0.000 1.205 189 G CA -0.215 44.915 45.100 0.049 0.000 0.884 189 G HN 0.217 nan 8.290 nan 0.000 0.549 190 D N -0.053 120.368 120.400 0.035 0.000 2.336 190 D HA 0.132 4.772 4.640 0.000 0.000 0.228 190 D C 1.480 177.794 176.300 0.024 0.000 1.120 190 D CA 0.130 54.149 54.000 0.032 0.000 0.839 190 D CB 0.344 41.160 40.800 0.026 0.000 0.932 190 D HN 0.381 nan 8.370 nan 0.000 0.509 191 G N 1.811 110.624 108.800 0.020 0.000 2.616 191 G HA2 0.331 4.291 3.960 0.000 0.000 0.268 191 G HA3 0.331 4.291 3.960 0.000 0.000 0.268 191 G C -2.082 172.821 174.900 0.004 0.000 1.213 191 G CA -0.739 44.367 45.100 0.009 0.000 0.926 191 G HN -0.027 nan 8.290 nan 0.000 0.523 192 P HA 0.309 nan 4.420 nan 0.000 0.282 192 P C -0.322 176.959 177.300 -0.032 0.000 1.262 192 P CA -0.150 62.942 63.100 -0.012 0.000 0.773 192 P CB 1.258 32.948 31.700 -0.017 0.000 0.879 193 V N 1.513 121.413 119.914 -0.024 0.000 2.769 193 V HA 0.481 4.601 4.120 0.000 0.000 0.312 193 V C 0.061 176.135 176.094 -0.033 0.000 1.058 193 V CA -1.230 61.036 62.300 -0.057 0.000 0.952 193 V CB 1.768 33.579 31.823 -0.020 0.000 1.019 193 V HN 0.293 nan 8.190 nan 0.000 0.445 194 L N 3.745 124.924 121.223 -0.074 0.000 2.302 194 L HA 0.417 4.757 4.340 0.000 0.000 0.285 194 L C -0.315 176.567 176.870 0.021 0.000 1.090 194 L CA -0.097 54.705 54.840 -0.065 0.000 0.866 194 L CB 0.596 42.568 42.059 -0.146 0.000 1.244 194 L HN 0.527 nan 8.230 nan 0.000 0.435 195 L N 6.608 127.854 121.223 0.038 0.000 2.313 195 L HA 0.364 4.704 4.340 0.000 0.000 0.282 195 L C -1.722 175.179 176.870 0.051 0.000 1.092 195 L CA -1.446 53.429 54.840 0.059 0.000 0.831 195 L CB 0.712 42.797 42.059 0.043 0.000 1.159 195 L HN 0.389 nan 8.230 nan 0.000 0.442 196 P HA 0.279 nan 4.420 nan 0.000 0.285 196 P C -1.291 176.137 177.300 0.214 0.000 1.269 196 P CA -0.718 62.514 63.100 0.220 0.000 0.844 196 P CB 1.569 33.383 31.700 0.190 0.000 1.094 197 D N 0.817 121.371 120.400 0.258 0.000 2.313 197 D HA 0.154 4.794 4.640 0.000 0.000 0.247 197 D C 0.055 176.405 176.300 0.083 0.000 1.094 197 D CA -0.007 54.056 54.000 0.104 0.000 0.925 197 D CB 0.249 41.087 40.800 0.063 0.000 1.188 197 D HN 0.257 nan 8.370 nan 0.000 0.430 198 N N 2.035 120.801 118.700 0.110 0.000 2.359 198 N HA 0.014 4.754 4.740 0.000 0.000 0.261 198 N C 0.092 175.735 175.510 0.221 0.000 1.267 198 N CA 0.735 53.888 53.050 0.171 0.000 0.864 198 N CB 0.188 38.745 38.487 0.117 0.000 1.063 198 N HN 0.426 nan 8.380 nan 0.000 0.474 199 H N -0.422 118.698 119.070 0.082 0.000 2.905 199 H HA 0.505 5.061 4.556 0.000 0.000 0.280 199 H C -1.233 174.209 175.328 0.191 0.000 1.445 199 H CA -0.916 55.167 56.048 0.058 0.000 1.165 199 H CB 0.625 30.331 29.762 -0.093 0.000 1.857 199 H HN 0.525 nan 8.280 nan 0.000 0.567 200 Y N -0.790 119.384 120.300 -0.209 0.000 2.689 200 Y HA 0.698 5.248 4.550 0.000 0.000 0.333 200 Y C -1.943 173.778 175.900 -0.297 0.000 1.190 200 Y CA -1.464 56.455 58.100 -0.302 0.000 1.063 200 Y CB 1.311 39.650 38.460 -0.203 0.000 1.294 200 Y HN 0.527 nan 8.280 nan 0.000 0.466 201 L N 2.029 123.156 121.223 -0.160 0.000 2.341 201 L HA 0.529 4.869 4.340 0.000 0.000 0.278 201 L C -0.169 176.672 176.870 -0.047 0.000 1.005 201 L CA -1.054 53.674 54.840 -0.187 0.000 0.818 201 L CB 2.147 44.105 42.059 -0.169 0.000 1.259 201 L HN 0.794 nan 8.230 nan 0.000 0.418 202 S N 1.787 117.465 115.700 -0.037 0.000 2.473 202 S HA 0.283 4.753 4.470 0.000 0.000 0.312 202 S C 0.080 174.665 174.600 -0.025 0.000 1.087 202 S CA -0.677 57.536 58.200 0.022 0.000 1.077 202 S CB -0.179 63.053 63.200 0.054 0.000 1.065 202 S HN 0.638 nan 8.310 nan 0.000 0.510 203 T N 3.040 117.563 114.554 -0.052 0.000 2.837 203 T HA 0.524 4.874 4.350 0.000 0.000 0.285 203 T C -0.461 174.262 174.700 0.038 0.000 0.984 203 T CA -0.768 61.323 62.100 -0.015 0.000 1.049 203 T CB 1.159 69.989 68.868 -0.063 0.000 0.947 203 T HN 0.602 nan 8.240 nan 0.000 0.472 204 Q N 1.533 121.384 119.800 0.086 0.000 2.309 204 Q HA 0.502 4.842 4.340 0.000 0.000 0.270 204 Q C -1.239 174.853 176.000 0.153 0.000 1.023 204 Q CA -0.806 55.065 55.803 0.113 0.000 0.758 204 Q CB 1.703 30.500 28.738 0.100 0.000 1.247 204 Q HN 0.844 nan 8.270 nan 0.000 0.455 205 C N 1.669 121.055 119.300 0.144 0.000 2.456 205 C HA 0.948 5.408 4.460 0.000 0.000 0.325 205 C C -0.062 174.974 174.990 0.077 0.000 1.217 205 C CA -0.669 58.378 59.018 0.049 0.000 1.687 205 C CB 1.036 28.649 27.740 -0.212 0.000 2.270 205 C HN 0.839 nan 8.230 nan 0.000 0.499 206 A N 3.157 125.996 122.820 0.033 0.000 2.353 206 A HA 0.811 5.131 4.320 0.000 0.000 0.299 206 A C -1.044 176.506 177.584 -0.057 0.000 1.089 206 A CA -0.330 51.720 52.037 0.022 0.000 0.736 206 A CB 0.534 19.578 19.000 0.073 0.000 1.195 206 A HN 0.874 nan 8.150 nan 0.000 0.447 207 L N 2.477 123.619 121.223 -0.136 0.000 2.317 207 L HA 0.753 5.094 4.340 0.000 0.000 0.281 207 L C 0.406 177.177 176.870 -0.164 0.000 1.024 207 L CA -0.420 54.255 54.840 -0.275 0.000 0.810 207 L CB 1.931 43.594 42.059 -0.661 0.000 1.240 207 L HN 0.902 nan 8.230 nan 0.000 0.427 208 S N 1.585 117.286 115.700 0.002 0.000 2.776 208 S HA 0.697 5.167 4.470 0.000 0.000 0.292 208 S C -1.292 173.364 174.600 0.094 0.000 1.187 208 S CA -1.153 57.134 58.200 0.145 0.000 0.834 208 S CB 2.511 65.746 63.200 0.058 0.000 1.199 208 S HN 0.353 nan 8.310 nan 0.000 0.514 209 K N 1.282 121.695 120.400 0.022 0.000 2.397 209 K HA 0.440 4.760 4.320 0.000 0.000 0.253 209 K C -1.695 174.972 176.600 0.112 0.000 0.932 209 K CA -0.471 55.755 56.287 -0.102 0.000 0.795 209 K CB 1.888 34.312 32.500 -0.126 0.000 1.159 209 K HN 0.779 nan 8.250 nan 0.000 0.424 210 D N 4.669 125.323 120.400 0.422 0.000 2.339 210 D HA 0.071 4.711 4.640 0.000 0.000 0.256 210 D C -1.193 175.191 176.300 0.140 0.000 1.214 210 D CA -1.897 52.238 54.000 0.225 0.000 0.877 210 D CB 1.110 41.993 40.800 0.138 0.000 1.111 210 D HN 0.140 nan 8.370 nan 0.000 0.478 211 P HA -0.206 nan 4.420 nan 0.000 0.216 211 P C 0.364 177.677 177.300 0.021 0.000 1.167 211 P CA 1.110 64.236 63.100 0.043 0.000 0.914 211 P CB 0.219 31.935 31.700 0.026 0.000 0.793 212 N N 0.492 119.191 118.700 -0.001 0.000 2.416 212 N HA 0.011 4.751 4.740 0.000 0.000 0.215 212 N C 0.200 175.672 175.510 -0.063 0.000 1.208 212 N CA 0.397 53.432 53.050 -0.025 0.000 0.834 212 N CB -0.343 38.130 38.487 -0.024 0.000 1.072 212 N HN 0.378 nan 8.380 nan 0.000 0.472 213 E N 0.823 120.964 120.200 -0.099 0.000 2.185 213 E HA 0.218 4.568 4.350 0.000 0.000 0.261 213 E C 0.400 176.887 176.600 -0.188 0.000 0.879 213 E CA -0.594 55.666 56.400 -0.232 0.000 0.756 213 E CB 0.778 30.158 29.700 -0.533 0.000 1.152 213 E HN -0.264 nan 8.360 nan 0.000 0.416 214 K N 3.195 123.523 120.400 -0.121 0.000 2.243 214 K HA 0.143 4.463 4.320 0.000 0.000 0.201 214 K C 0.465 177.052 176.600 -0.022 0.000 1.051 214 K CA 0.480 56.737 56.287 -0.051 0.000 0.970 214 K CB -0.113 32.369 32.500 -0.030 0.000 0.755 214 K HN 0.450 nan 8.250 nan 0.000 0.465 215 R N 1.403 121.872 120.500 -0.051 0.000 2.822 215 R HA 0.043 4.383 4.340 0.000 0.000 0.277 215 R C -0.034 176.361 176.300 0.158 0.000 1.102 215 R CA -0.412 55.711 56.100 0.037 0.000 1.207 215 R CB 0.102 30.423 30.300 0.034 0.000 1.139 215 R HN -0.047 nan 8.270 nan 0.000 0.557 216 D N 1.195 121.737 120.400 0.237 0.000 2.325 216 D HA 0.062 4.703 4.640 0.000 0.000 0.251 216 D C -0.533 176.079 176.300 0.520 0.000 1.196 216 D CA 0.312 54.541 54.000 0.382 0.000 0.866 216 D CB 0.304 41.331 40.800 0.378 0.000 1.101 216 D HN 0.471 nan 8.370 nan 0.000 0.476 217 H N 1.604 120.723 119.070 0.081 0.000 2.942 217 H HA 0.590 5.146 4.556 0.000 0.000 0.316 217 H C -1.530 173.323 175.328 -0.792 0.000 1.323 217 H CA -1.288 54.611 56.048 -0.248 0.000 1.144 217 H CB 0.948 30.635 29.762 -0.124 0.000 1.866 217 H HN 0.396 nan 8.280 nan 0.000 0.545 218 M N 2.059 121.118 119.600 -0.902 0.000 2.206 218 M HA 0.399 4.879 4.480 0.000 0.000 0.272 218 M C -2.081 174.075 176.300 -0.240 0.000 1.012 218 M CA -0.666 54.193 55.300 -0.735 0.000 0.986 218 M CB 1.669 33.659 32.600 -1.017 0.000 1.740 218 M HN 0.359 nan 8.290 nan 0.000 0.472 219 V N 5.235 125.055 119.914 -0.156 0.000 2.465 219 V HA 0.523 4.643 4.120 0.000 0.000 0.279 219 V C -0.702 175.366 176.094 -0.044 0.000 1.045 219 V CA -0.638 61.624 62.300 -0.063 0.000 0.938 219 V CB 1.442 33.245 31.823 -0.034 0.000 0.986 219 V HN 0.757 nan 8.190 nan 0.000 0.467 220 L N 6.063 127.271 121.223 -0.024 0.000 2.362 220 L HA 0.725 5.066 4.340 0.000 0.000 0.275 220 L C -1.049 175.777 176.870 -0.074 0.000 0.998 220 L CA -0.276 54.556 54.840 -0.014 0.000 0.820 220 L CB 1.705 43.845 42.059 0.135 0.000 1.270 220 L HN 0.602 nan 8.230 nan 0.000 0.415 221 L N 4.243 125.419 121.223 -0.078 0.000 2.362 221 L HA 0.660 5.000 4.340 0.000 0.000 0.275 221 L C -0.816 175.978 176.870 -0.127 0.000 0.998 221 L CA -0.025 54.737 54.840 -0.130 0.000 0.820 221 L CB 1.780 43.821 42.059 -0.030 0.000 1.270 221 L HN 0.804 nan 8.230 nan 0.000 0.415 222 E N 3.139 123.160 120.200 -0.298 0.000 2.367 222 E HA 0.606 4.956 4.350 0.000 0.000 0.273 222 E C -1.890 174.460 176.600 -0.418 0.000 0.903 222 E CA -0.581 55.705 56.400 -0.191 0.000 0.764 222 E CB 1.702 31.322 29.700 -0.132 0.000 1.252 222 E HN 0.390 nan 8.360 nan 0.000 0.446 223 F N 1.810 121.752 119.950 -0.014 0.000 2.574 223 F HA 0.513 5.040 4.527 0.000 0.000 0.313 223 F C -1.045 174.751 175.800 -0.007 0.000 1.130 223 F CA -0.760 57.242 58.000 0.004 0.000 0.936 223 F CB 2.338 41.343 39.000 0.008 0.000 1.219 223 F HN 0.174 nan 8.300 nan 0.000 0.445 224 V N 1.840 121.849 119.914 0.158 0.000 2.655 224 V HA 0.590 4.710 4.120 0.000 0.000 0.301 224 V C -0.778 175.330 176.094 0.024 0.000 1.082 224 V CA -0.650 61.686 62.300 0.060 0.000 0.899 224 V CB 1.945 33.776 31.823 0.013 0.000 1.014 224 V HN 0.794 nan 8.190 nan 0.000 0.429 225 T N 3.463 117.999 114.554 -0.031 0.000 2.861 225 T HA 0.792 5.142 4.350 0.000 0.000 0.287 225 T C 0.078 174.650 174.700 -0.213 0.000 1.003 225 T CA -0.282 61.763 62.100 -0.093 0.000 0.977 225 T CB 1.967 70.806 68.868 -0.048 0.000 0.996 225 T HN 1.009 nan 8.240 nan 0.000 0.448 226 A N 1.997 124.593 122.820 -0.372 0.000 2.279 226 A HA 0.996 5.316 4.320 0.000 0.000 0.303 226 A C 0.100 177.427 177.584 -0.429 0.000 1.108 226 A CA -0.346 51.383 52.037 -0.512 0.000 0.830 226 A CB 0.504 18.928 19.000 -0.959 0.000 1.106 226 A HN 1.342 nan 8.150 nan 0.000 0.493 227 A N -1.121 121.366 122.820 -0.555 0.000 2.511 227 A HA 0.751 5.071 4.320 0.000 0.000 0.293 227 A C 0.305 177.522 177.584 -0.611 0.000 1.098 227 A CA 0.049 51.806 52.037 -0.467 0.000 0.643 227 A CB -0.056 18.718 19.000 -0.376 0.000 1.302 227 A HN 2.617 nan 8.150 nan 0.000 0.446 228 G N -1.288 107.378 108.800 -0.222 0.000 2.227 228 G HA2 0.024 3.984 3.960 0.000 0.000 0.168 228 G HA3 0.024 3.984 3.960 0.000 0.000 0.168 228 G C -0.058 174.888 174.900 0.075 0.000 1.006 228 G CA 0.223 45.351 45.100 0.046 0.000 0.684 228 G HN 1.023 nan 8.290 nan 0.000 0.489 229 I N 0.000 120.591 120.570 0.035 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.323 61.300 0.038 0.000 1.566 229 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494