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 2f2f_1_B DATA FIRST_RESID 23 DATA SEQUENCE NLSDFKVATW NLQGSSAVNE SKWNINVRQL LSGEQGADIL MVQEAGSLPS DATA SEQUENCE SAVRTSRVIQ HGGTPIEEYT WNLGTRSRPN MVYIYYSRLD VGANRVNLAI DATA SEQUENCE VSRRQADEAF IVHSDSSVLQ SRPAVGIRIG TDVFFTVHAL ATGGSDAVSL DATA SEQUENCE IRNIFTTFTS SPSSPERRGY SWMVVGDFNR APVNLEAALR QEPAVSENTI DATA SEQUENCE IIAPTEPTHR SGNILDYAIL HDAHLPRREQ ARERIGASLM LNQLRSQITS DATA SEQUENCE DHFPVSFVHD R 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.687 175.510 0.295 0.000 1.280 23 N CA 0.000 53.145 53.050 0.159 0.000 0.885 23 N CB 0.000 38.542 38.487 0.092 0.000 1.341 24 L N 0.764 122.075 121.223 0.148 0.000 2.012 24 L HA -0.179 4.161 4.340 0.001 0.000 0.210 24 L C 2.469 179.541 176.870 0.337 0.000 1.073 24 L CA 1.874 56.859 54.840 0.241 0.000 0.748 24 L CB -0.588 41.485 42.059 0.024 0.000 0.891 24 L HN 0.679 nan 8.230 nan 0.000 0.431 25 S N -1.385 114.405 115.700 0.151 0.000 2.537 25 S HA -0.146 4.324 4.470 0.001 0.000 0.240 25 S C 1.259 175.919 174.600 0.100 0.000 0.981 25 S CA 1.084 59.330 58.200 0.076 0.000 0.948 25 S CB -0.407 62.687 63.200 -0.177 0.000 0.759 25 S HN 0.381 nan 8.310 nan 0.000 0.531 26 D N 0.448 120.942 120.400 0.156 0.000 2.323 26 D HA 0.240 4.881 4.640 0.001 0.000 0.209 26 D C -0.151 176.092 176.300 -0.095 0.000 0.973 26 D CA 0.371 54.367 54.000 -0.006 0.000 0.874 26 D CB -0.055 40.666 40.800 -0.132 0.000 0.930 26 D HN 0.468 nan 8.370 nan 0.000 0.521 27 F N 0.458 120.473 119.950 0.109 0.000 2.432 27 F HA 0.383 4.910 4.527 0.000 0.000 0.329 27 F C 0.680 176.535 175.800 0.091 0.000 1.076 27 F CA -1.063 56.979 58.000 0.070 0.000 1.018 27 F CB 1.286 40.289 39.000 0.006 0.000 1.201 27 F HN -0.588 nan 8.300 nan 0.000 0.489 28 K N 2.052 122.602 120.400 0.249 0.000 2.292 28 K HA 0.512 4.832 4.320 0.001 0.000 0.270 28 K C -1.125 175.593 176.600 0.198 0.000 1.062 28 K CA -0.332 56.071 56.287 0.193 0.000 0.916 28 K CB 1.284 33.856 32.500 0.119 0.000 1.166 28 K HN 0.305 nan 8.250 nan 0.000 0.458 29 V N 1.950 122.020 119.914 0.260 0.000 2.612 29 V HA 0.809 4.929 4.120 0.001 0.000 0.301 29 V C -0.146 176.167 176.094 0.366 0.000 1.046 29 V CA -0.775 61.685 62.300 0.267 0.000 0.946 29 V CB 1.593 33.592 31.823 0.294 0.000 1.003 29 V HN 0.864 nan 8.190 nan 0.000 0.459 30 A N 2.248 125.251 122.820 0.306 0.000 2.566 30 A HA 0.906 5.227 4.320 0.001 0.000 0.292 30 A C -0.621 177.153 177.584 0.316 0.000 1.112 30 A CA -0.578 51.621 52.037 0.271 0.000 0.707 30 A CB 2.347 21.428 19.000 0.135 0.000 1.302 30 A HN 0.744 nan 8.150 nan 0.000 0.409 31 T N -0.292 114.448 114.554 0.310 0.000 2.933 31 T HA 0.582 4.932 4.350 0.001 0.000 0.305 31 T C -2.436 172.450 174.700 0.310 0.000 1.092 31 T CA -0.046 62.229 62.100 0.291 0.000 1.008 31 T CB 0.985 70.059 68.868 0.343 0.000 1.102 31 T HN 1.177 nan 8.240 nan 0.000 0.469 32 W N 5.544 126.838 121.300 -0.011 0.000 3.405 32 W HA 0.505 5.165 4.660 0.000 0.000 0.329 32 W C -1.446 174.982 176.519 -0.151 0.000 1.142 32 W CA -0.936 56.373 57.345 -0.059 0.000 1.235 32 W CB 1.226 30.647 29.460 -0.065 0.000 1.341 32 W HN 0.557 nan 8.180 nan 0.000 0.481 33 N N 5.730 124.012 118.700 -0.696 0.000 2.439 33 N HA 0.048 4.788 4.740 0.001 0.000 0.243 33 N C 0.700 175.404 175.510 -1.342 0.000 1.088 33 N CA 0.045 52.567 53.050 -0.880 0.000 0.940 33 N CB 0.973 38.859 38.487 -1.001 0.000 1.180 33 N HN 0.843 nan 8.380 nan 0.000 0.505 34 L N 3.240 123.678 121.223 -1.309 0.000 2.275 34 L HA -0.022 4.318 4.340 0.001 0.000 0.215 34 L C 0.562 176.972 176.870 -0.767 0.000 1.119 34 L CA 0.823 54.759 54.840 -1.508 0.000 0.790 34 L CB -0.161 41.320 42.059 -0.963 0.000 0.919 34 L HN 0.673 nan 8.230 nan 0.000 0.443 35 Q N 0.335 119.841 119.800 -0.491 0.000 2.435 35 Q HA -0.186 4.155 4.340 0.001 0.000 0.312 35 Q C 0.573 176.483 176.000 -0.150 0.000 1.333 35 Q CA 0.152 55.816 55.803 -0.232 0.000 0.883 35 Q CB -2.014 26.637 28.738 -0.144 0.000 1.170 35 Q HN 0.706 nan 8.270 nan 0.000 0.443 36 G N 0.357 109.074 108.800 -0.140 0.000 2.699 36 G HA2 0.422 4.382 3.960 0.001 0.000 0.246 36 G HA3 0.422 4.382 3.960 0.001 0.000 0.246 36 G C 0.116 175.011 174.900 -0.008 0.000 1.219 36 G CA 0.521 45.593 45.100 -0.047 0.000 0.866 36 G HN 0.643 nan 8.290 nan 0.000 0.572 37 S N -2.569 113.142 115.700 0.018 0.000 2.643 37 S HA 0.385 4.856 4.470 0.001 0.000 0.266 37 S C 0.967 175.583 174.600 0.027 0.000 1.130 37 S CA 0.535 58.746 58.200 0.019 0.000 0.817 37 S CB 0.835 64.043 63.200 0.013 0.000 1.107 37 S HN 1.431 nan 8.310 nan 0.000 0.471 38 S N 0.558 116.271 115.700 0.021 0.000 2.423 38 S HA 0.040 4.510 4.470 0.001 0.000 0.231 38 S C 1.872 176.484 174.600 0.021 0.000 1.014 38 S CA 1.386 59.598 58.200 0.020 0.000 0.965 38 S CB -0.956 62.253 63.200 0.015 0.000 0.785 38 S HN 1.407 nan 8.310 nan 0.000 0.495 39 A N 0.553 123.386 122.820 0.021 0.000 1.930 39 A HA 0.406 4.726 4.320 0.001 0.000 0.215 39 A C 0.688 178.290 177.584 0.030 0.000 1.176 39 A CA 0.925 52.976 52.037 0.023 0.000 0.632 39 A CB -0.045 18.967 19.000 0.020 0.000 0.819 39 A HN 0.642 nan 8.150 nan 0.000 0.445 40 V N 0.418 120.353 119.914 0.035 0.000 2.509 40 V HA 0.394 4.514 4.120 0.001 0.000 0.289 40 V C 0.042 176.173 176.094 0.061 0.000 1.026 40 V CA -0.661 61.668 62.300 0.049 0.000 0.872 40 V CB 1.002 32.853 31.823 0.047 0.000 1.017 40 V HN 0.508 nan 8.190 nan 0.000 0.436 41 N N 2.266 121.019 118.700 0.088 0.000 2.496 41 N HA -0.000 4.740 4.740 0.001 0.000 0.262 41 N C 1.482 177.148 175.510 0.259 0.000 0.981 41 N CA 0.682 53.817 53.050 0.142 0.000 0.903 41 N CB 1.030 39.590 38.487 0.121 0.000 1.737 41 N HN 0.712 nan 8.380 nan 0.000 0.715 42 E N 1.452 121.756 120.200 0.174 0.000 2.110 42 E HA -0.085 4.265 4.350 0.001 0.000 0.193 42 E C 1.794 178.527 176.600 0.222 0.000 0.988 42 E CA 2.081 58.582 56.400 0.169 0.000 0.804 42 E CB -0.135 29.593 29.700 0.047 0.000 0.745 42 E HN 0.365 nan 8.360 nan 0.000 0.458 43 S N 0.129 115.928 115.700 0.164 0.000 2.399 43 S HA -0.168 4.302 4.470 0.001 0.000 0.231 43 S C 1.807 176.517 174.600 0.184 0.000 1.022 43 S CA 1.037 59.328 58.200 0.152 0.000 0.983 43 S CB -0.313 62.950 63.200 0.106 0.000 0.803 43 S HN 0.224 nan 8.310 nan 0.000 0.480 44 K N 0.104 120.622 120.400 0.196 0.000 2.097 44 K HA -0.083 4.238 4.320 0.001 0.000 0.206 44 K C 1.800 178.523 176.600 0.205 0.000 1.049 44 K CA 1.440 57.851 56.287 0.207 0.000 0.933 44 K CB -0.315 32.284 32.500 0.165 0.000 0.717 44 K HN 0.502 nan 8.250 nan 0.000 0.442 45 W N 2.071 123.467 121.300 0.160 0.000 2.355 45 W HA -0.086 4.574 4.660 0.001 0.000 0.309 45 W C 1.945 178.617 176.519 0.256 0.000 1.206 45 W CA 0.801 58.243 57.345 0.161 0.000 1.284 45 W CB -0.322 29.114 29.460 -0.041 0.000 1.145 45 W HN 0.111 nan 8.180 nan 0.000 0.502 46 N N -0.246 118.720 118.700 0.443 0.000 2.457 46 N HA -0.020 4.720 4.740 0.001 0.000 0.180 46 N C 1.479 177.107 175.510 0.197 0.000 1.050 46 N CA 1.185 54.438 53.050 0.339 0.000 0.906 46 N CB -0.065 38.581 38.487 0.265 0.000 0.968 46 N HN 0.244 nan 8.380 nan 0.000 0.445 47 I N 0.893 121.555 120.570 0.154 0.000 2.594 47 I HA -0.096 4.075 4.170 0.001 0.000 0.237 47 I C 1.426 177.547 176.117 0.007 0.000 1.071 47 I CA 0.837 62.179 61.300 0.071 0.000 1.427 47 I CB -0.123 37.915 38.000 0.062 0.000 1.218 47 I HN -0.018 nan 8.210 nan 0.000 0.444 48 N N 0.214 118.885 118.700 -0.049 0.000 2.220 48 N HA -0.074 4.666 4.740 0.001 0.000 0.182 48 N C 1.802 177.191 175.510 -0.202 0.000 1.023 48 N CA 0.668 53.566 53.050 -0.254 0.000 0.856 48 N CB 0.062 38.146 38.487 -0.673 0.000 0.997 48 N HN -0.018 nan 8.380 nan 0.000 0.429 49 V N 1.731 121.618 119.914 -0.045 0.000 2.287 49 V HA -0.243 3.878 4.120 0.001 0.000 0.248 49 V C 2.177 178.355 176.094 0.140 0.000 1.053 49 V CA 1.669 64.013 62.300 0.073 0.000 1.027 49 V CB -0.525 31.399 31.823 0.169 0.000 0.646 49 V HN 0.274 nan 8.190 nan 0.000 0.447 50 R N -0.442 120.169 120.500 0.185 0.000 2.105 50 R HA -0.230 4.111 4.340 0.001 0.000 0.239 50 R C 2.396 178.691 176.300 -0.008 0.000 1.135 50 R CA 1.783 57.923 56.100 0.067 0.000 0.967 50 R CB -0.323 30.009 30.300 0.054 0.000 0.861 50 R HN 0.618 nan 8.270 nan 0.000 0.442 51 Q N 0.277 120.061 119.800 -0.026 0.000 2.123 51 Q HA -0.049 4.291 4.340 0.001 0.000 0.199 51 Q C 2.137 178.100 176.000 -0.062 0.000 0.966 51 Q CA 0.959 56.728 55.803 -0.057 0.000 0.845 51 Q CB 0.048 28.738 28.738 -0.082 0.000 0.907 51 Q HN 0.348 nan 8.270 nan 0.000 0.439 52 L N 0.091 121.271 121.223 -0.070 0.000 2.201 52 L HA -0.146 4.194 4.340 0.001 0.000 0.212 52 L C 1.810 178.677 176.870 -0.005 0.000 1.105 52 L CA 0.809 55.617 54.840 -0.054 0.000 0.775 52 L CB -0.161 41.860 42.059 -0.064 0.000 0.913 52 L HN 0.267 nan 8.230 nan 0.000 0.440 53 L N -1.171 120.058 121.223 0.010 0.000 2.567 53 L HA 0.071 4.412 4.340 0.001 0.000 0.225 53 L C 1.410 178.271 176.870 -0.014 0.000 1.119 53 L CA -0.220 54.631 54.840 0.018 0.000 0.871 53 L CB -0.074 42.005 42.059 0.034 0.000 1.036 53 L HN 0.230 nan 8.230 nan 0.000 0.459 54 S N -0.648 115.034 115.700 -0.030 0.000 2.730 54 S HA 0.760 5.230 4.470 0.001 0.000 0.284 54 S C 0.430 175.013 174.600 -0.030 0.000 1.153 54 S CA 0.051 58.228 58.200 -0.039 0.000 0.995 54 S CB 1.780 64.950 63.200 -0.050 0.000 1.058 54 S HN 0.344 nan 8.310 nan 0.000 0.552 55 G N 0.875 109.657 108.800 -0.031 0.000 2.828 55 G HA2 -0.193 3.768 3.960 0.001 0.000 0.463 55 G HA3 -0.193 3.768 3.960 0.001 0.000 0.463 55 G C 0.151 175.041 174.900 -0.018 0.000 1.394 55 G CA 0.207 45.292 45.100 -0.025 0.000 0.862 55 G HN 0.811 nan 8.290 nan 0.000 0.540 56 E N -0.157 120.033 120.200 -0.016 0.000 2.204 56 E HA -0.089 4.261 4.350 0.001 0.000 0.194 56 E C 2.290 178.886 176.600 -0.006 0.000 0.989 56 E CA 1.479 57.872 56.400 -0.012 0.000 0.824 56 E CB 0.013 29.706 29.700 -0.012 0.000 0.756 56 E HN 0.543 nan 8.360 nan 0.000 0.477 57 Q N -0.137 119.658 119.800 -0.008 0.000 2.246 57 Q HA 0.147 4.487 4.340 0.001 0.000 0.202 57 Q C 0.292 176.295 176.000 0.004 0.000 0.883 57 Q CA -0.364 55.438 55.803 -0.001 0.000 0.952 57 Q CB 1.257 29.990 28.738 -0.008 0.000 1.078 57 Q HN 0.068 nan 8.270 nan 0.000 0.493 58 G N 0.637 109.438 108.800 0.002 0.000 2.491 58 G HA2 0.328 4.288 3.960 0.001 0.000 0.238 58 G HA3 0.328 4.288 3.960 0.001 0.000 0.238 58 G C -0.200 174.719 174.900 0.032 0.000 1.277 58 G CA -0.190 44.915 45.100 0.008 0.000 0.851 58 G HN 0.332 nan 8.290 nan 0.000 0.573 59 A N 1.463 124.311 122.820 0.046 0.000 2.462 59 A HA 0.324 4.644 4.320 0.001 0.000 0.243 59 A C 1.086 178.720 177.584 0.083 0.000 1.076 59 A CA -0.177 51.904 52.037 0.074 0.000 0.773 59 A CB 0.411 19.464 19.000 0.088 0.000 1.010 59 A HN 0.675 nan 8.150 nan 0.000 0.493 60 D N 0.522 120.983 120.400 0.103 0.000 2.240 60 D HA 0.139 4.779 4.640 0.001 0.000 0.206 60 D C 0.021 176.380 176.300 0.099 0.000 0.963 60 D CA 1.395 55.470 54.000 0.126 0.000 0.863 60 D CB 0.231 41.160 40.800 0.215 0.000 0.973 60 D HN 0.522 nan 8.370 nan 0.000 0.501 61 I N 1.038 121.630 120.570 0.037 0.000 2.571 61 I HA 0.210 4.380 4.170 0.001 0.000 0.289 61 I C -1.411 174.735 176.117 0.049 0.000 1.115 61 I CA -0.848 60.430 61.300 -0.036 0.000 1.045 61 I CB 2.967 40.747 38.000 -0.366 0.000 1.238 61 I HN -0.245 nan 8.210 nan 0.000 0.424 62 L N 7.832 129.119 121.223 0.107 0.000 2.376 62 L HA 0.604 4.944 4.340 0.001 0.000 0.275 62 L C -0.710 176.253 176.870 0.154 0.000 0.987 62 L CA -0.440 54.487 54.840 0.145 0.000 0.828 62 L CB 1.442 43.596 42.059 0.158 0.000 1.249 62 L HN 0.421 nan 8.230 nan 0.000 0.409 63 M N 5.536 125.228 119.600 0.154 0.000 2.180 63 M HA 0.502 4.983 4.480 0.001 0.000 0.358 63 M C -0.705 175.653 176.300 0.097 0.000 1.233 63 M CA -0.575 54.803 55.300 0.130 0.000 1.114 63 M CB 1.057 33.728 32.600 0.118 0.000 1.594 63 M HN 0.317 nan 8.290 nan 0.000 0.467 64 V N 3.335 123.290 119.914 0.067 0.000 2.487 64 V HA 0.414 4.535 4.120 0.001 0.000 0.298 64 V C -0.397 175.657 176.094 -0.066 0.000 1.028 64 V CA -0.743 61.539 62.300 -0.029 0.000 0.860 64 V CB 1.725 33.517 31.823 -0.053 0.000 0.991 64 V HN 0.820 nan 8.190 nan 0.000 0.427 65 Q N 1.543 121.219 119.800 -0.206 0.000 2.257 65 Q HA 0.571 4.911 4.340 0.001 0.000 0.262 65 Q C -0.059 175.793 176.000 -0.245 0.000 0.997 65 Q CA -0.664 55.000 55.803 -0.231 0.000 0.873 65 Q CB 1.178 29.636 28.738 -0.466 0.000 1.312 65 Q HN 0.742 nan 8.270 nan 0.000 0.450 66 E N 0.183 120.324 120.200 -0.098 0.000 2.269 66 E HA -0.315 4.035 4.350 0.001 0.000 0.223 66 E C -0.138 176.423 176.600 -0.066 0.000 1.244 66 E CA 0.350 56.715 56.400 -0.059 0.000 0.713 66 E CB -1.214 28.410 29.700 -0.127 0.000 1.178 66 E HN 0.685 nan 8.360 nan 0.000 0.370 67 A N 0.439 123.283 122.820 0.040 0.000 2.168 67 A HA 0.220 4.540 4.320 0.001 0.000 0.215 67 A C 1.739 179.492 177.584 0.282 0.000 1.152 67 A CA 1.527 53.665 52.037 0.169 0.000 0.716 67 A CB -0.347 18.873 19.000 0.367 0.000 0.794 67 A HN 0.922 nan 8.150 nan 0.000 0.465 68 G N -0.533 108.380 108.800 0.188 0.000 2.634 68 G HA2 -0.284 3.676 3.960 0.001 0.000 0.309 68 G HA3 -0.284 3.676 3.960 0.001 0.000 0.309 68 G C 0.431 175.442 174.900 0.185 0.000 1.265 68 G CA 0.367 45.563 45.100 0.160 0.000 0.998 68 G HN 0.944 nan 8.290 nan 0.000 0.551 69 S N 0.155 115.889 115.700 0.058 0.000 2.632 69 S HA 0.626 5.096 4.470 0.001 0.000 0.271 69 S C 0.762 175.050 174.600 -0.521 0.000 1.260 69 S CA -0.597 57.507 58.200 -0.161 0.000 1.010 69 S CB 1.118 64.222 63.200 -0.161 0.000 0.965 69 S HN 0.585 nan 8.310 nan 0.000 0.534 70 L N 2.232 122.881 121.223 -0.958 0.000 2.456 70 L HA 0.346 4.686 4.340 0.001 0.000 0.257 70 L C -2.155 173.893 176.870 -1.369 0.000 1.162 70 L CA -2.227 51.704 54.840 -1.515 0.000 0.808 70 L CB -0.006 41.110 42.059 -1.571 0.000 1.136 70 L HN 0.336 nan 8.230 nan 0.000 0.466 71 P HA -0.054 nan 4.420 nan 0.000 0.264 71 P C 0.456 177.328 177.300 -0.713 0.000 1.183 71 P CA 0.104 62.513 63.100 -1.152 0.000 0.763 71 P CB 0.593 31.355 31.700 -1.563 0.000 0.807 72 S N 1.400 116.857 115.700 -0.405 0.000 2.440 72 S HA -0.173 4.297 4.470 0.001 0.000 0.238 72 S C 1.595 176.089 174.600 -0.177 0.000 1.010 72 S CA 1.536 59.587 58.200 -0.248 0.000 0.972 72 S CB -1.078 62.038 63.200 -0.140 0.000 0.774 72 S HN 0.508 nan 8.310 nan 0.000 0.501 73 S N 1.015 116.624 115.700 -0.152 0.000 2.558 73 S HA 0.553 5.023 4.470 0.001 0.000 0.217 73 S C 0.798 175.383 174.600 -0.025 0.000 0.975 73 S CA -0.019 58.167 58.200 -0.022 0.000 0.912 73 S CB -0.511 62.763 63.200 0.123 0.000 0.776 73 S HN 0.806 nan 8.310 nan 0.000 0.526 74 A N 1.403 124.087 122.820 -0.227 0.000 2.483 74 A HA 0.561 4.881 4.320 0.001 0.000 0.238 74 A C -0.117 177.477 177.584 0.016 0.000 1.070 74 A CA -0.230 51.699 52.037 -0.179 0.000 0.770 74 A CB 0.275 18.950 19.000 -0.541 0.000 1.008 74 A HN 0.451 nan 8.150 nan 0.000 0.497 75 V N 2.946 122.931 119.914 0.119 0.000 2.531 75 V HA 0.390 4.511 4.120 0.001 0.000 0.301 75 V C 0.395 176.510 176.094 0.035 0.000 1.034 75 V CA -0.702 61.656 62.300 0.096 0.000 0.865 75 V CB 1.548 33.386 31.823 0.025 0.000 0.995 75 V HN 1.030 nan 8.190 nan 0.000 0.424 76 R N 2.825 123.214 120.500 -0.185 0.000 2.442 76 R HA 0.402 4.742 4.340 0.001 0.000 0.291 76 R C 0.516 176.639 176.300 -0.295 0.000 1.069 76 R CA 0.079 55.786 56.100 -0.656 0.000 1.022 76 R CB 0.888 30.755 30.300 -0.721 0.000 0.976 76 R HN 0.945 nan 8.270 nan 0.000 0.443 77 T N 0.595 115.000 114.554 -0.249 0.000 2.824 77 T HA 0.154 4.504 4.350 0.001 0.000 0.277 77 T C 0.935 175.575 174.700 -0.100 0.000 0.975 77 T CA -0.431 61.608 62.100 -0.101 0.000 0.966 77 T CB 1.482 70.344 68.868 -0.011 0.000 1.054 77 T HN 0.592 nan 8.240 nan 0.000 0.533 78 S N -0.948 114.724 115.700 -0.047 0.000 2.527 78 S HA 0.087 4.558 4.470 0.001 0.000 0.222 78 S C 1.035 175.619 174.600 -0.027 0.000 0.985 78 S CA -0.273 57.904 58.200 -0.038 0.000 0.921 78 S CB -0.421 62.768 63.200 -0.018 0.000 0.772 78 S HN 0.719 nan 8.310 nan 0.000 0.529 79 R N 2.694 123.186 120.500 -0.014 0.000 2.480 79 R HA 0.123 4.464 4.340 0.001 0.000 0.303 79 R C -0.876 175.414 176.300 -0.018 0.000 0.985 79 R CA 0.006 56.107 56.100 0.002 0.000 1.051 79 R CB 0.144 30.463 30.300 0.031 0.000 0.935 79 R HN 0.117 nan 8.270 nan 0.000 0.410 80 V N 6.970 126.872 119.914 -0.021 0.000 2.348 80 V HA 0.216 4.336 4.120 0.001 0.000 0.270 80 V C 1.065 177.086 176.094 -0.122 0.000 1.037 80 V CA -0.467 61.795 62.300 -0.063 0.000 0.872 80 V CB 0.872 32.669 31.823 -0.044 0.000 1.002 80 V HN 0.826 nan 8.190 nan 0.000 0.464 81 I N 0.525 120.989 120.570 -0.178 0.000 4.009 81 I HA 0.407 4.577 4.170 0.001 0.000 0.331 81 I C 0.328 176.175 176.117 -0.450 0.000 1.462 81 I CA 0.052 61.194 61.300 -0.262 0.000 1.117 81 I CB 0.573 38.534 38.000 -0.066 0.000 1.091 81 I HN 0.684 nan 8.210 nan 0.000 0.410 82 Q N 2.145 121.661 119.800 -0.472 0.000 2.462 82 Q HA 0.290 4.630 4.340 0.001 0.000 0.247 82 Q C -0.308 175.477 176.000 -0.359 0.000 1.044 82 Q CA -0.467 55.143 55.803 -0.322 0.000 0.803 82 Q CB 0.622 29.282 28.738 -0.130 0.000 1.190 82 Q HN 0.469 nan 8.270 nan 0.000 0.507 83 H N 1.634 120.712 119.070 0.013 0.000 2.652 83 H HA 0.258 4.814 4.556 0.001 0.000 0.274 83 H C 0.552 175.894 175.328 0.022 0.000 1.021 83 H CA 0.474 56.529 56.048 0.012 0.000 1.187 83 H CB 1.151 30.916 29.762 0.005 0.000 1.505 83 H HN 0.606 nan 8.280 nan 0.000 0.530 84 G N -0.561 108.297 108.800 0.096 0.000 3.122 84 G HA2 0.388 4.348 3.960 0.001 0.000 0.180 84 G HA3 0.388 4.348 3.960 0.001 0.000 0.180 84 G C 0.982 175.915 174.900 0.055 0.000 1.279 84 G CA -0.026 45.126 45.100 0.086 0.000 0.987 84 G HN 0.187 nan 8.290 nan 0.000 0.589 85 G N -1.211 107.624 108.800 0.059 0.000 2.608 85 G HA2 0.235 4.196 3.960 0.001 0.000 0.210 85 G HA3 0.235 4.196 3.960 0.001 0.000 0.210 85 G C 0.652 175.582 174.900 0.050 0.000 1.139 85 G CA 0.637 45.761 45.100 0.041 0.000 0.812 85 G HN 0.609 nan 8.290 nan 0.000 0.529 86 T N 3.983 118.591 114.554 0.090 0.000 2.834 86 T HA 0.375 4.725 4.350 0.001 0.000 0.298 86 T C -2.295 172.425 174.700 0.032 0.000 0.966 86 T CA -0.769 61.375 62.100 0.074 0.000 1.141 86 T CB 1.731 70.665 68.868 0.111 0.000 0.905 86 T HN 0.053 nan 8.240 nan 0.000 0.535 87 P HA 0.387 nan 4.420 nan 0.000 0.271 87 P C -0.759 176.534 177.300 -0.011 0.000 1.216 87 P CA -0.406 62.684 63.100 -0.017 0.000 0.771 87 P CB 0.566 32.239 31.700 -0.046 0.000 0.864 88 I N 1.454 122.031 120.570 0.012 0.000 2.651 88 I HA 0.282 4.452 4.170 0.001 0.000 0.287 88 I C -1.228 174.944 176.117 0.091 0.000 1.244 88 I CA -0.330 61.008 61.300 0.062 0.000 1.061 88 I CB 1.785 39.822 38.000 0.062 0.000 1.286 88 I HN 0.311 nan 8.210 nan 0.000 0.434 89 E N 5.117 125.426 120.200 0.182 0.000 2.369 89 E HA 0.489 4.840 4.350 0.001 0.000 0.270 89 E C -1.473 175.259 176.600 0.220 0.000 0.909 89 E CA -0.977 55.520 56.400 0.161 0.000 0.775 89 E CB 2.393 32.173 29.700 0.134 0.000 1.270 89 E HN 0.558 nan 8.360 nan 0.000 0.445 90 E N 1.708 121.937 120.200 0.048 0.000 2.191 90 E HA 0.352 4.702 4.350 0.001 0.000 0.278 90 E C -1.526 174.983 176.600 -0.151 0.000 0.972 90 E CA -0.402 55.956 56.400 -0.069 0.000 0.804 90 E CB 0.866 30.593 29.700 0.045 0.000 1.110 90 E HN 0.445 nan 8.360 nan 0.000 0.394 91 Y N 0.551 120.749 120.300 -0.172 0.000 2.581 91 Y HA 0.332 4.882 4.550 0.001 0.000 0.345 91 Y C 0.026 175.855 175.900 -0.118 0.000 1.036 91 Y CA -0.847 57.181 58.100 -0.120 0.000 1.042 91 Y CB 2.433 40.786 38.460 -0.178 0.000 1.289 91 Y HN 0.539 nan 8.280 nan 0.000 0.471 92 T N -2.028 112.557 114.554 0.050 0.000 2.912 92 T HA 0.546 4.896 4.350 0.001 0.000 0.288 92 T C -1.717 173.027 174.700 0.073 0.000 1.030 92 T CA -0.641 61.404 62.100 -0.091 0.000 1.020 92 T CB 1.965 70.720 68.868 -0.190 0.000 1.056 92 T HN 0.601 nan 8.240 nan 0.000 0.480 93 W N 3.193 124.386 121.300 -0.178 0.000 2.968 93 W HA 0.520 5.180 4.660 0.001 0.000 0.337 93 W C -1.451 175.002 176.519 -0.111 0.000 1.060 93 W CA -1.398 55.867 57.345 -0.133 0.000 1.240 93 W CB 1.280 30.661 29.460 -0.132 0.000 1.370 93 W HN 0.749 nan 8.180 nan 0.000 0.459 94 N N 5.506 124.167 118.700 -0.064 0.000 2.415 94 N HA 0.141 4.881 4.740 0.001 0.000 0.246 94 N C 0.613 175.843 175.510 -0.466 0.000 1.078 94 N CA 0.084 52.997 53.050 -0.228 0.000 0.942 94 N CB 0.720 39.150 38.487 -0.095 0.000 1.140 94 N HN 0.685 nan 8.380 nan 0.000 0.501 95 L N 1.483 122.359 121.223 -0.578 0.000 2.552 95 L HA 0.194 4.534 4.340 0.001 0.000 0.227 95 L C 1.422 178.108 176.870 -0.306 0.000 1.146 95 L CA 0.114 54.595 54.840 -0.599 0.000 0.858 95 L CB -0.313 41.415 42.059 -0.551 0.000 0.969 95 L HN 0.485 nan 8.230 nan 0.000 0.451 96 G N -0.820 107.851 108.800 -0.215 0.000 3.209 96 G HA2 0.455 4.415 3.960 0.001 0.000 0.236 96 G HA3 0.455 4.415 3.960 0.001 0.000 0.236 96 G C -0.384 174.459 174.900 -0.094 0.000 1.329 96 G CA 0.055 45.076 45.100 -0.131 0.000 1.015 96 G HN 0.052 nan 8.290 nan 0.000 0.571 97 T N -2.543 111.972 114.554 -0.065 0.000 2.847 97 T HA 0.260 4.610 4.350 0.001 0.000 0.279 97 T C 1.507 176.183 174.700 -0.039 0.000 0.984 97 T CA -0.086 61.987 62.100 -0.044 0.000 0.988 97 T CB 1.762 70.610 68.868 -0.033 0.000 1.040 97 T HN 0.666 nan 8.240 nan 0.000 0.528 98 R N 0.367 120.851 120.500 -0.027 0.000 2.073 98 R HA -0.128 4.212 4.340 0.001 0.000 0.234 98 R C 2.517 178.803 176.300 -0.022 0.000 1.134 98 R CA 2.114 58.201 56.100 -0.022 0.000 0.952 98 R CB -0.887 29.404 30.300 -0.014 0.000 0.850 98 R HN 0.765 nan 8.270 nan 0.000 0.433 99 S N 0.072 115.760 115.700 -0.020 0.000 2.383 99 S HA -0.044 4.426 4.470 0.001 0.000 0.227 99 S C 0.780 175.366 174.600 -0.022 0.000 1.026 99 S CA 0.505 58.694 58.200 -0.018 0.000 0.981 99 S CB 0.094 63.285 63.200 -0.015 0.000 0.818 99 S HN 0.303 nan 8.310 nan 0.000 0.472 100 R N 2.264 122.747 120.500 -0.028 0.000 2.587 100 R HA 0.422 4.762 4.340 0.001 0.000 0.283 100 R C -2.981 173.292 176.300 -0.045 0.000 1.472 100 R CA -2.035 54.045 56.100 -0.033 0.000 1.578 100 R CB 1.041 31.322 30.300 -0.031 0.000 1.130 100 R HN 0.445 nan 8.270 nan 0.000 0.602 101 P HA 0.067 nan 4.420 nan 0.000 0.272 101 P C -0.646 176.608 177.300 -0.076 0.000 1.223 101 P CA -0.294 62.767 63.100 -0.065 0.000 0.784 101 P CB 0.777 32.443 31.700 -0.056 0.000 0.923 102 N N 1.566 120.201 118.700 -0.109 0.000 2.640 102 N HA 0.227 4.967 4.740 0.001 0.000 0.262 102 N C -0.626 174.789 175.510 -0.158 0.000 1.174 102 N CA -0.394 52.585 53.050 -0.118 0.000 0.791 102 N CB 0.299 38.706 38.487 -0.133 0.000 1.279 102 N HN 0.142 nan 8.380 nan 0.000 0.535 103 M N 1.970 121.495 119.600 -0.125 0.000 2.444 103 M HA 0.590 5.070 4.480 0.001 0.000 0.319 103 M C -0.011 176.217 176.300 -0.120 0.000 1.183 103 M CA -1.050 54.159 55.300 -0.151 0.000 1.032 103 M CB 1.144 33.643 32.600 -0.169 0.000 1.569 103 M HN 0.253 nan 8.290 nan 0.000 0.468 104 V N -0.670 119.164 119.914 -0.134 0.000 3.147 104 V HA 0.622 4.743 4.120 0.001 0.000 0.306 104 V C -1.890 174.135 176.094 -0.115 0.000 1.209 104 V CA -1.015 61.275 62.300 -0.018 0.000 1.023 104 V CB 2.032 33.916 31.823 0.102 0.000 1.059 104 V HN 0.772 nan 8.190 nan 0.000 0.435 105 Y N 1.558 121.924 120.300 0.110 0.000 2.457 105 Y HA 0.823 5.373 4.550 0.001 0.000 0.333 105 Y C 0.177 176.052 175.900 -0.041 0.000 1.119 105 Y CA -0.767 57.336 58.100 0.006 0.000 1.143 105 Y CB 2.009 40.481 38.460 0.021 0.000 1.230 105 Y HN 0.594 nan 8.280 nan 0.000 0.469 106 I N 2.752 123.281 120.570 -0.068 0.000 2.466 106 I HA 0.246 4.416 4.170 0.001 0.000 0.289 106 I C -1.552 174.392 176.117 -0.288 0.000 1.026 106 I CA -0.874 60.388 61.300 -0.063 0.000 1.078 106 I CB 1.478 39.431 38.000 -0.078 0.000 1.249 106 I HN 0.461 nan 8.210 nan 0.000 0.429 107 Y N 5.946 126.395 120.300 0.248 0.000 2.491 107 Y HA 0.345 4.896 4.550 0.001 0.000 0.334 107 Y C -0.509 175.557 175.900 0.277 0.000 0.969 107 Y CA -0.558 57.683 58.100 0.236 0.000 1.241 107 Y CB 0.673 39.223 38.460 0.149 0.000 1.105 107 Y HN 0.386 nan 8.280 nan 0.000 0.503 108 Y N 2.231 122.639 120.300 0.181 0.000 2.330 108 Y HA 0.536 5.087 4.550 0.001 0.000 0.336 108 Y C -0.296 175.679 175.900 0.126 0.000 1.036 108 Y CA -1.286 56.879 58.100 0.108 0.000 1.125 108 Y CB 1.750 40.193 38.460 -0.028 0.000 1.194 108 Y HN 0.412 nan 8.280 nan 0.000 0.469 109 S N 7.097 122.697 115.700 -0.165 0.000 2.667 109 S HA 0.355 4.825 4.470 0.001 0.000 0.304 109 S C -0.610 173.694 174.600 -0.493 0.000 1.135 109 S CA -0.848 57.211 58.200 -0.236 0.000 1.125 109 S CB 0.003 63.169 63.200 -0.056 0.000 0.996 109 S HN 0.810 nan 8.310 nan 0.000 0.474 110 R N 5.464 125.584 120.500 -0.633 0.000 2.893 110 R HA 0.279 4.620 4.340 0.001 0.000 0.243 110 R C 0.609 176.776 176.300 -0.223 0.000 1.481 110 R CA -0.118 55.664 56.100 -0.531 0.000 1.250 110 R CB -0.291 29.736 30.300 -0.455 0.000 1.213 110 R HN 0.726 nan 8.270 nan 0.000 0.609 111 L N 0.762 121.888 121.223 -0.161 0.000 2.179 111 L HA 0.002 4.342 4.340 0.001 0.000 0.208 111 L C 0.951 177.784 176.870 -0.062 0.000 1.096 111 L CA 0.581 55.368 54.840 -0.088 0.000 0.779 111 L CB -0.065 41.951 42.059 -0.071 0.000 0.922 111 L HN 0.460 nan 8.230 nan 0.000 0.443 112 D N 0.754 121.121 120.400 -0.056 0.000 2.470 112 D HA 0.072 4.713 4.640 0.001 0.000 0.226 112 D C 1.150 177.434 176.300 -0.026 0.000 1.196 112 D CA 0.034 54.014 54.000 -0.033 0.000 0.979 112 D CB 1.245 42.035 40.800 -0.016 0.000 1.059 112 D HN 0.027 nan 8.370 nan 0.000 0.515 113 V N 2.020 121.919 119.914 -0.026 0.000 2.871 113 V HA 0.147 4.267 4.120 0.001 0.000 0.256 113 V C 1.959 178.047 176.094 -0.010 0.000 1.082 113 V CA 1.349 63.638 62.300 -0.018 0.000 1.105 113 V CB -0.348 31.465 31.823 -0.017 0.000 0.713 113 V HN 0.373 nan 8.190 nan 0.000 0.473 114 G N 0.255 109.048 108.800 -0.011 0.000 2.404 114 G HA2 0.121 4.081 3.960 0.001 0.000 0.214 114 G HA3 0.121 4.081 3.960 0.001 0.000 0.214 114 G C 1.455 176.353 174.900 -0.003 0.000 1.189 114 G CA 1.030 46.126 45.100 -0.008 0.000 0.789 114 G HN 0.929 nan 8.290 nan 0.000 0.533 115 A N -0.831 121.988 122.820 -0.002 0.000 2.419 115 A HA 0.392 4.712 4.320 0.001 0.000 0.233 115 A C 1.047 178.638 177.584 0.011 0.000 1.217 115 A CA 0.888 52.927 52.037 0.004 0.000 0.944 115 A CB -0.084 18.918 19.000 0.003 0.000 1.025 115 A HN 0.460 nan 8.150 nan 0.000 0.524 116 N N -0.172 118.535 118.700 0.010 0.000 2.735 116 N HA -0.241 4.499 4.740 0.001 0.000 0.248 116 N C 0.727 176.264 175.510 0.044 0.000 1.083 116 N CA 1.577 54.642 53.050 0.026 0.000 0.703 116 N CB -1.031 37.477 38.487 0.033 0.000 1.005 116 N HN 0.800 nan 8.380 nan 0.000 0.550 117 R N -2.957 117.563 120.500 0.033 0.000 2.383 117 R HA 0.293 4.633 4.340 0.001 0.000 0.205 117 R C 0.071 176.395 176.300 0.040 0.000 0.875 117 R CA 0.269 56.394 56.100 0.041 0.000 1.039 117 R CB 0.196 30.511 30.300 0.025 0.000 1.267 117 R HN 0.046 nan 8.270 nan 0.000 0.635 118 V N 3.649 123.578 119.914 0.025 0.000 2.162 118 V HA 0.236 4.357 4.120 0.001 0.000 0.255 118 V C -0.949 175.160 176.094 0.025 0.000 1.304 118 V CA -0.549 61.770 62.300 0.032 0.000 1.198 118 V CB -0.362 31.459 31.823 -0.004 0.000 1.333 118 V HN 0.256 nan 8.190 nan 0.000 0.493 119 N N 2.869 121.602 118.700 0.055 0.000 2.362 119 N HA 0.696 5.437 4.740 0.001 0.000 0.299 119 N C -0.745 174.818 175.510 0.088 0.000 1.170 119 N CA -0.556 52.520 53.050 0.043 0.000 0.825 119 N CB 2.615 41.166 38.487 0.107 0.000 1.299 119 N HN 0.305 nan 8.380 nan 0.000 0.502 120 L N 0.609 121.872 121.223 0.066 0.000 2.330 120 L HA 0.881 5.222 4.340 0.001 0.000 0.271 120 L C -0.248 176.746 176.870 0.206 0.000 1.013 120 L CA -0.791 54.111 54.840 0.104 0.000 0.816 120 L CB 1.746 43.843 42.059 0.063 0.000 1.287 120 L HN 0.599 nan 8.230 nan 0.000 0.435 121 A N 3.132 126.086 122.820 0.224 0.000 2.604 121 A HA 0.791 5.112 4.320 0.001 0.000 0.295 121 A C -1.434 176.299 177.584 0.247 0.000 1.067 121 A CA -0.404 51.813 52.037 0.300 0.000 0.683 121 A CB 1.582 20.817 19.000 0.392 0.000 1.281 121 A HN 0.576 nan 8.150 nan 0.000 0.407 122 I N 1.804 122.544 120.570 0.283 0.000 2.478 122 I HA 0.382 4.553 4.170 0.001 0.000 0.287 122 I C -0.895 175.409 176.117 0.310 0.000 1.042 122 I CA -0.884 60.575 61.300 0.265 0.000 1.067 122 I CB 1.995 40.148 38.000 0.254 0.000 1.233 122 I HN 0.369 nan 8.210 nan 0.000 0.431 123 V N 4.773 124.852 119.914 0.275 0.000 2.439 123 V HA 0.458 4.578 4.120 0.001 0.000 0.282 123 V C 0.090 176.337 176.094 0.256 0.000 1.039 123 V CA -0.277 62.200 62.300 0.295 0.000 0.913 123 V CB 1.585 33.612 31.823 0.341 0.000 0.983 123 V HN 0.762 nan 8.190 nan 0.000 0.460 124 S N 3.386 119.265 115.700 0.298 0.000 2.547 124 S HA 0.464 4.935 4.470 0.001 0.000 0.281 124 S C 0.842 175.622 174.600 0.301 0.000 1.118 124 S CA -0.843 57.521 58.200 0.272 0.000 0.947 124 S CB 1.571 64.964 63.200 0.321 0.000 1.053 124 S HN 0.725 nan 8.310 nan 0.000 0.482 125 R N 2.371 123.007 120.500 0.226 0.000 2.115 125 R HA 0.125 4.466 4.340 0.001 0.000 0.226 125 R C 0.247 176.725 176.300 0.297 0.000 1.100 125 R CA 0.655 56.877 56.100 0.204 0.000 0.980 125 R CB -0.094 30.283 30.300 0.127 0.000 0.875 125 R HN 0.469 nan 8.270 nan 0.000 0.445 126 R N 1.414 122.083 120.500 0.281 0.000 2.474 126 R HA 0.170 4.511 4.340 0.001 0.000 0.295 126 R C -0.140 176.248 176.300 0.147 0.000 0.980 126 R CA -0.446 55.795 56.100 0.236 0.000 0.934 126 R CB 1.423 31.834 30.300 0.185 0.000 1.101 126 R HN 0.042 nan 8.270 nan 0.000 0.469 127 Q N 1.446 121.173 119.800 -0.121 0.000 2.364 127 Q HA 0.233 4.573 4.340 0.001 0.000 0.267 127 Q C -0.747 175.142 176.000 -0.184 0.000 0.999 127 Q CA -0.215 55.284 55.803 -0.506 0.000 0.886 127 Q CB 1.009 29.343 28.738 -0.674 0.000 1.243 127 Q HN 0.700 nan 8.270 nan 0.000 0.415 128 A N 3.589 126.289 122.820 -0.199 0.000 2.388 128 A HA 0.085 4.405 4.320 0.001 0.000 0.257 128 A C 0.081 177.541 177.584 -0.206 0.000 1.095 128 A CA -0.425 51.439 52.037 -0.288 0.000 0.791 128 A CB 0.434 19.015 19.000 -0.698 0.000 1.029 128 A HN 0.968 nan 8.150 nan 0.000 0.489 129 D N 0.129 120.436 120.400 -0.155 0.000 2.234 129 D HA 0.040 4.680 4.640 0.001 0.000 0.205 129 D C 0.484 176.701 176.300 -0.138 0.000 0.962 129 D CA 1.270 55.206 54.000 -0.106 0.000 0.855 129 D CB 0.502 41.263 40.800 -0.066 0.000 0.951 129 D HN 0.785 nan 8.370 nan 0.000 0.500 130 E N -0.962 119.102 120.200 -0.228 0.000 2.388 130 E HA 0.529 4.880 4.350 0.001 0.000 0.280 130 E C -1.926 174.368 176.600 -0.510 0.000 1.019 130 E CA -0.702 55.493 56.400 -0.340 0.000 0.806 130 E CB 1.915 31.402 29.700 -0.355 0.000 1.246 130 E HN -0.079 nan 8.360 nan 0.000 0.443 131 A N 2.375 124.857 122.820 -0.562 0.000 2.374 131 A HA 0.852 5.172 4.320 0.001 0.000 0.317 131 A C -1.577 175.676 177.584 -0.551 0.000 1.094 131 A CA -0.461 51.297 52.037 -0.464 0.000 0.765 131 A CB 0.574 19.423 19.000 -0.251 0.000 1.268 131 A HN 0.394 nan 8.150 nan 0.000 0.438 132 F N 0.624 120.584 119.950 0.016 0.000 2.613 132 F HA 0.661 5.189 4.527 0.001 0.000 0.314 132 F C -0.202 175.727 175.800 0.214 0.000 1.075 132 F CA -0.735 57.365 58.000 0.167 0.000 0.945 132 F CB 2.042 41.243 39.000 0.335 0.000 1.310 132 F HN 0.255 nan 8.300 nan 0.000 0.467 133 I N 3.008 123.833 120.570 0.426 0.000 2.512 133 I HA 0.397 4.568 4.170 0.001 0.000 0.287 133 I C -1.275 174.948 176.117 0.178 0.000 1.069 133 I CA -0.591 60.848 61.300 0.232 0.000 1.056 133 I CB 1.762 39.829 38.000 0.111 0.000 1.229 133 I HN 0.222 nan 8.210 nan 0.000 0.429 134 V N 6.198 126.134 119.914 0.037 0.000 2.444 134 V HA 0.373 4.493 4.120 0.001 0.000 0.294 134 V C -0.350 175.638 176.094 -0.176 0.000 1.022 134 V CA -0.634 61.622 62.300 -0.073 0.000 0.850 134 V CB 1.862 33.526 31.823 -0.265 0.000 0.992 134 V HN 0.631 nan 8.190 nan 0.000 0.426 135 H N 1.645 120.679 119.070 -0.060 0.000 2.488 135 H HA 0.641 5.197 4.556 0.001 0.000 0.347 135 H C 0.625 175.908 175.328 -0.075 0.000 1.174 135 H CA 0.197 56.210 56.048 -0.057 0.000 1.307 135 H CB 1.410 31.150 29.762 -0.037 0.000 1.517 135 H HN 0.786 nan 8.280 nan 0.000 0.554 136 S N -0.065 115.674 115.700 0.064 0.000 2.768 136 S HA 0.123 4.593 4.470 0.001 0.000 0.300 136 S C 0.412 175.028 174.600 0.027 0.000 1.122 136 S CA -0.603 57.604 58.200 0.011 0.000 0.995 136 S CB 0.897 64.090 63.200 -0.012 0.000 1.195 136 S HN 0.700 nan 8.310 nan 0.000 0.547 137 D N 0.712 121.116 120.400 0.006 0.000 2.350 137 D HA -0.012 4.629 4.640 0.001 0.000 0.216 137 D C 1.285 177.587 176.300 0.003 0.000 0.968 137 D CA 1.072 55.072 54.000 0.001 0.000 0.894 137 D CB -0.363 40.434 40.800 -0.005 0.000 0.909 137 D HN 0.489 nan 8.370 nan 0.000 0.520 138 S N -1.455 114.252 115.700 0.011 0.000 2.701 138 S HA 0.161 4.631 4.470 0.001 0.000 0.242 138 S C 1.312 175.929 174.600 0.028 0.000 1.025 138 S CA -0.561 57.644 58.200 0.009 0.000 1.016 138 S CB 0.279 63.476 63.200 -0.004 0.000 0.977 138 S HN 0.037 nan 8.310 nan 0.000 0.546 139 S N 2.109 117.855 115.700 0.076 0.000 2.500 139 S HA -0.053 4.417 4.470 0.001 0.000 0.239 139 S C 1.620 176.325 174.600 0.175 0.000 0.989 139 S CA 1.233 59.520 58.200 0.144 0.000 0.951 139 S CB -0.433 62.919 63.200 0.255 0.000 0.759 139 S HN 0.757 nan 8.310 nan 0.000 0.523 140 V N -2.333 117.630 119.914 0.082 0.000 3.578 140 V HA 0.379 4.499 4.120 0.001 0.000 0.290 140 V C 1.148 177.242 176.094 -0.000 0.000 1.376 140 V CA 0.125 62.435 62.300 0.017 0.000 1.083 140 V CB -0.666 31.110 31.823 -0.078 0.000 0.911 140 V HN 0.257 nan 8.190 nan 0.000 0.433 141 L N 0.530 121.755 121.223 0.003 0.000 2.428 141 L HA 0.217 4.557 4.340 0.001 0.000 0.190 141 L C 2.342 179.206 176.870 -0.009 0.000 1.255 141 L CA 1.226 56.061 54.840 -0.008 0.000 0.848 141 L CB -0.289 41.763 42.059 -0.010 0.000 1.088 141 L HN 0.466 nan 8.230 nan 0.000 0.500 142 Q N -0.723 119.069 119.800 -0.014 0.000 2.210 142 Q HA 0.179 4.520 4.340 0.001 0.000 0.252 142 Q C 0.599 176.576 176.000 -0.039 0.000 0.811 142 Q CA 0.261 56.049 55.803 -0.025 0.000 0.953 142 Q CB -0.402 28.319 28.738 -0.028 0.000 1.136 142 Q HN 0.356 nan 8.270 nan 0.000 0.491 143 S N 0.634 116.313 115.700 -0.035 0.000 2.681 143 S HA 0.676 5.146 4.470 0.001 0.000 0.270 143 S C -0.038 174.527 174.600 -0.058 0.000 1.209 143 S CA -0.828 57.338 58.200 -0.057 0.000 0.988 143 S CB 1.264 64.436 63.200 -0.047 0.000 1.006 143 S HN 0.252 nan 8.310 nan 0.000 0.558 144 R N 1.054 121.499 120.500 -0.092 0.000 2.474 144 R HA 0.566 4.906 4.340 0.001 0.000 0.295 144 R C -2.445 173.791 176.300 -0.107 0.000 0.980 144 R CA -2.047 53.996 56.100 -0.095 0.000 0.934 144 R CB 0.942 31.172 30.300 -0.117 0.000 1.101 144 R HN 0.545 nan 8.270 nan 0.000 0.469 145 P HA 0.168 nan 4.420 nan 0.000 0.279 145 P C -1.075 176.134 177.300 -0.152 0.000 1.276 145 P CA -0.569 62.383 63.100 -0.246 0.000 0.801 145 P CB 0.791 32.154 31.700 -0.562 0.000 1.127 146 A N 0.639 123.369 122.820 -0.150 0.000 2.328 146 A HA 0.494 4.814 4.320 0.001 0.000 0.284 146 A C -0.274 177.410 177.584 0.168 0.000 1.160 146 A CA -0.460 51.555 52.037 -0.036 0.000 0.818 146 A CB 0.023 18.869 19.000 -0.257 0.000 1.087 146 A HN 0.317 nan 8.150 nan 0.000 0.504 147 V N 2.074 122.150 119.914 0.271 0.000 2.459 147 V HA 0.792 4.912 4.120 0.001 0.000 0.295 147 V C 0.703 176.984 176.094 0.311 0.000 1.029 147 V CA 0.312 62.773 62.300 0.269 0.000 0.874 147 V CB 1.555 33.467 31.823 0.148 0.000 0.985 147 V HN 1.281 nan 8.190 nan 0.000 0.438 148 G N 3.811 112.681 108.800 0.116 0.000 2.695 148 G HA2 0.850 4.810 3.960 0.001 0.000 0.290 148 G HA3 0.850 4.810 3.960 0.001 0.000 0.290 148 G C -1.434 173.322 174.900 -0.240 0.000 1.410 148 G CA -0.650 44.200 45.100 -0.416 0.000 0.844 148 G HN 0.896 nan 8.290 nan 0.000 0.478 149 I N -2.437 117.966 120.570 -0.278 0.000 3.074 149 I HA 0.858 5.028 4.170 0.001 0.000 0.310 149 I C -0.726 175.312 176.117 -0.131 0.000 1.153 149 I CA -1.429 59.726 61.300 -0.241 0.000 0.993 149 I CB 2.703 40.479 38.000 -0.374 0.000 1.237 149 I HN 0.550 nan 8.210 nan 0.000 0.443 150 R N 4.063 124.490 120.500 -0.121 0.000 2.480 150 R HA 0.656 4.996 4.340 0.001 0.000 0.306 150 R C -1.738 174.502 176.300 -0.101 0.000 0.958 150 R CA -0.653 55.392 56.100 -0.092 0.000 0.861 150 R CB 1.553 31.859 30.300 0.009 0.000 1.171 150 R HN 0.688 nan 8.270 nan 0.000 0.445 151 I N 5.420 125.962 120.570 -0.047 0.000 2.390 151 I HA 0.316 4.487 4.170 0.001 0.000 0.283 151 I C 1.121 177.255 176.117 0.028 0.000 1.016 151 I CA 0.084 61.407 61.300 0.038 0.000 1.151 151 I CB 0.306 38.412 38.000 0.177 0.000 1.293 151 I HN 1.049 nan 8.210 nan 0.000 0.458 152 G N 5.878 114.670 108.800 -0.014 0.000 2.565 152 G HA2 -0.344 3.617 3.960 0.001 0.000 0.295 152 G HA3 -0.344 3.617 3.960 0.001 0.000 0.295 152 G C 0.616 175.410 174.900 -0.176 0.000 1.165 152 G CA 0.693 45.781 45.100 -0.020 0.000 0.977 152 G HN 0.701 nan 8.290 nan 0.000 0.546 153 T N -1.485 113.000 114.554 -0.115 0.000 3.214 153 T HA 0.489 4.839 4.350 0.001 0.000 0.264 153 T C -0.200 174.346 174.700 -0.256 0.000 1.012 153 T CA 0.771 62.744 62.100 -0.211 0.000 0.901 153 T CB 0.283 69.218 68.868 0.111 0.000 1.070 153 T HN 0.495 nan 8.240 nan 0.000 0.561 154 D N 1.358 121.580 120.400 -0.295 0.000 2.375 154 D HA 0.501 5.142 4.640 0.001 0.000 0.247 154 D C -0.865 175.029 176.300 -0.678 0.000 1.061 154 D CA -0.390 53.336 54.000 -0.457 0.000 0.834 154 D CB 2.744 43.323 40.800 -0.369 0.000 1.247 154 D HN 0.079 nan 8.370 nan 0.000 0.489 155 V N 2.376 121.807 119.914 -0.805 0.000 2.495 155 V HA 0.465 4.586 4.120 0.001 0.000 0.298 155 V C -0.707 174.846 176.094 -0.902 0.000 1.031 155 V CA -0.760 61.099 62.300 -0.735 0.000 0.871 155 V CB 1.121 32.520 31.823 -0.707 0.000 0.988 155 V HN 0.342 nan 8.190 nan 0.000 0.432 156 F N 4.354 124.067 119.950 -0.394 0.000 2.477 156 F HA 0.695 5.223 4.527 0.001 0.000 0.335 156 F C -0.426 175.152 175.800 -0.370 0.000 1.130 156 F CA -0.536 57.299 58.000 -0.274 0.000 0.948 156 F CB 1.417 40.273 39.000 -0.240 0.000 1.154 156 F HN 0.268 nan 8.300 nan 0.000 0.439 157 F N 0.798 120.815 119.950 0.112 0.000 2.492 157 F HA 0.586 5.114 4.527 0.001 0.000 0.327 157 F C 0.369 176.205 175.800 0.060 0.000 1.079 157 F CA -0.842 57.199 58.000 0.068 0.000 0.967 157 F CB 2.294 41.299 39.000 0.009 0.000 1.169 157 F HN 0.278 nan 8.300 nan 0.000 0.472 158 T N 3.205 117.901 114.554 0.236 0.000 2.829 158 T HA 0.743 5.093 4.350 0.001 0.000 0.280 158 T C -1.266 173.460 174.700 0.044 0.000 0.999 158 T CA -0.489 61.675 62.100 0.107 0.000 0.983 158 T CB 0.807 69.729 68.868 0.091 0.000 0.968 158 T HN 0.625 nan 8.240 nan 0.000 0.446 159 V N 2.505 122.361 119.914 -0.097 0.000 3.078 159 V HA 0.652 4.772 4.120 0.001 0.000 0.311 159 V C -1.134 174.841 176.094 -0.199 0.000 1.138 159 V CA -0.965 61.235 62.300 -0.167 0.000 1.007 159 V CB 1.994 33.640 31.823 -0.294 0.000 1.045 159 V HN 1.098 nan 8.190 nan 0.000 0.432 160 H N 1.852 120.766 119.070 -0.259 0.000 2.917 160 H HA 0.759 5.315 4.556 0.001 0.000 0.279 160 H C 0.037 175.242 175.328 -0.206 0.000 1.211 160 H CA -0.113 55.787 56.048 -0.247 0.000 1.534 160 H CB 1.173 30.826 29.762 -0.182 0.000 1.581 160 H HN 1.296 nan 8.280 nan 0.000 0.510 161 A N 4.225 127.011 122.820 -0.056 0.000 2.366 161 A HA 0.246 4.567 4.320 0.001 0.000 0.249 161 A C 0.206 177.750 177.584 -0.066 0.000 1.084 161 A CA -0.535 51.460 52.037 -0.070 0.000 0.794 161 A CB 0.381 19.361 19.000 -0.033 0.000 1.034 161 A HN 0.765 nan 8.150 nan 0.000 0.491 162 L N 0.713 121.893 121.223 -0.072 0.000 2.559 162 L HA -0.014 4.327 4.340 0.001 0.000 0.282 162 L C 1.825 178.676 176.870 -0.032 0.000 1.232 162 L CA 0.312 55.105 54.840 -0.078 0.000 0.885 162 L CB 0.171 42.202 42.059 -0.047 0.000 1.131 162 L HN 0.906 nan 8.230 nan 0.000 0.498 163 A N 1.957 124.751 122.820 -0.043 0.000 2.070 163 A HA -0.098 4.222 4.320 0.001 0.000 0.220 163 A C 1.249 178.839 177.584 0.010 0.000 1.159 163 A CA 1.495 53.533 52.037 0.001 0.000 0.656 163 A CB -0.765 18.232 19.000 -0.005 0.000 0.800 163 A HN 0.790 nan 8.150 nan 0.000 0.453 164 T N -2.757 111.799 114.554 0.003 0.000 3.364 164 T HA 0.480 4.830 4.350 0.001 0.000 0.323 164 T C 0.982 175.696 174.700 0.024 0.000 1.323 164 T CA 0.254 62.362 62.100 0.012 0.000 1.073 164 T CB -0.015 68.856 68.868 0.005 0.000 1.150 164 T HN 1.525 nan 8.240 nan 0.000 0.727 165 G N 1.787 110.610 108.800 0.039 0.000 2.168 165 G HA2 -0.056 3.905 3.960 0.001 0.000 0.263 165 G HA3 -0.056 3.905 3.960 0.001 0.000 0.263 165 G C 1.004 175.946 174.900 0.071 0.000 0.977 165 G CA -0.001 45.132 45.100 0.056 0.000 0.659 165 G HN 2.008 nan 8.290 nan 0.000 0.533 166 G N -0.341 108.496 108.800 0.062 0.000 2.390 166 G HA2 -0.006 3.954 3.960 0.001 0.000 0.299 166 G HA3 -0.006 3.954 3.960 0.001 0.000 0.299 166 G C 1.506 176.449 174.900 0.071 0.000 1.002 166 G CA 1.700 46.843 45.100 0.072 0.000 0.979 166 G HN 2.327 nan 8.290 nan 0.000 0.513 167 S N -0.305 115.421 115.700 0.044 0.000 2.493 167 S HA -0.135 4.335 4.470 0.001 0.000 0.243 167 S C 1.757 176.376 174.600 0.032 0.000 0.991 167 S CA 1.535 59.758 58.200 0.037 0.000 0.957 167 S CB -0.072 63.142 63.200 0.022 0.000 0.756 167 S HN 0.711 nan 8.310 nan 0.000 0.521 168 D N 1.183 121.598 120.400 0.024 0.000 2.349 168 D HA 0.245 4.886 4.640 0.001 0.000 0.215 168 D C 1.809 178.129 176.300 0.032 0.000 1.016 168 D CA 0.699 54.707 54.000 0.014 0.000 0.870 168 D CB -0.362 40.431 40.800 -0.010 0.000 0.917 168 D HN 0.496 nan 8.370 nan 0.000 0.524 169 A N 1.309 124.175 122.820 0.078 0.000 1.873 169 A HA -0.172 4.149 4.320 0.001 0.000 0.218 169 A C 2.468 180.119 177.584 0.111 0.000 1.193 169 A CA 1.885 54.013 52.037 0.152 0.000 0.629 169 A CB -1.007 18.163 19.000 0.284 0.000 0.826 169 A HN 0.176 nan 8.150 nan 0.000 0.447 170 V N -0.104 119.854 119.914 0.073 0.000 2.343 170 V HA -0.226 3.894 4.120 0.001 0.000 0.247 170 V C 2.895 179.001 176.094 0.020 0.000 1.051 170 V CA 2.420 64.745 62.300 0.041 0.000 1.036 170 V CB -0.733 31.105 31.823 0.025 0.000 0.654 170 V HN 0.753 nan 8.190 nan 0.000 0.451 171 S N -0.581 115.126 115.700 0.012 0.000 2.383 171 S HA -0.142 4.328 4.470 0.001 0.000 0.227 171 S C 1.955 176.541 174.600 -0.024 0.000 1.026 171 S CA 1.217 59.414 58.200 -0.004 0.000 0.981 171 S CB -0.239 62.959 63.200 -0.004 0.000 0.818 171 S HN 0.327 nan 8.310 nan 0.000 0.472 172 L N 1.716 122.925 121.223 -0.024 0.000 2.017 172 L HA 0.048 4.388 4.340 0.001 0.000 0.208 172 L C 2.176 178.980 176.870 -0.109 0.000 1.073 172 L CA 1.460 56.257 54.840 -0.072 0.000 0.745 172 L CB -0.953 41.073 42.059 -0.054 0.000 0.894 172 L HN 0.339 nan 8.230 nan 0.000 0.432 173 I N -0.808 119.747 120.570 -0.026 0.000 2.202 173 I HA -0.236 3.934 4.170 0.001 0.000 0.242 173 I C 2.640 178.735 176.117 -0.038 0.000 1.091 173 I CA 1.099 62.390 61.300 -0.015 0.000 1.368 173 I CB -1.300 36.760 38.000 0.099 0.000 1.058 173 I HN 0.356 nan 8.210 nan 0.000 0.410 174 R N 1.092 121.589 120.500 -0.004 0.000 2.083 174 R HA -0.214 4.126 4.340 0.001 0.000 0.237 174 R C 2.001 178.322 176.300 0.036 0.000 1.137 174 R CA 1.961 58.082 56.100 0.035 0.000 0.951 174 R CB -0.148 30.160 30.300 0.013 0.000 0.851 174 R HN 0.340 nan 8.270 nan 0.000 0.434 175 N N 0.456 119.124 118.700 -0.055 0.000 2.223 175 N HA -0.116 4.624 4.740 0.001 0.000 0.185 175 N C 1.748 177.132 175.510 -0.211 0.000 1.016 175 N CA 1.155 54.141 53.050 -0.106 0.000 0.863 175 N CB -0.138 38.285 38.487 -0.106 0.000 0.983 175 N HN 0.293 nan 8.380 nan 0.000 0.429 176 I N -0.429 119.943 120.570 -0.330 0.000 2.353 176 I HA -0.200 3.970 4.170 0.001 0.000 0.248 176 I C 1.910 177.731 176.117 -0.493 0.000 1.119 176 I CA 0.575 61.551 61.300 -0.540 0.000 1.417 176 I CB -0.152 37.281 38.000 -0.946 0.000 1.078 176 I HN 0.005 nan 8.210 nan 0.000 0.421 177 F N 1.764 121.420 119.950 -0.491 0.000 2.102 177 F HA -0.303 4.224 4.527 0.000 0.000 0.298 177 F C 2.810 178.554 175.800 -0.093 0.000 1.105 177 F CA 2.212 60.119 58.000 -0.154 0.000 1.239 177 F CB -0.724 38.307 39.000 0.051 0.000 0.991 177 F HN 0.157 nan 8.300 nan 0.000 0.474 178 T N -3.148 111.324 114.554 -0.138 0.000 2.867 178 T HA -0.136 4.214 4.350 0.001 0.000 0.268 178 T C 1.846 176.359 174.700 -0.311 0.000 1.057 178 T CA 1.701 63.657 62.100 -0.239 0.000 1.136 178 T CB -1.127 67.698 68.868 -0.071 0.000 0.874 178 T HN 0.303 nan 8.240 nan 0.000 0.466 179 T N 0.850 115.191 114.554 -0.355 0.000 2.821 179 T HA 0.116 4.467 4.350 0.001 0.000 0.267 179 T C 1.118 175.365 174.700 -0.755 0.000 1.046 179 T CA 1.153 62.922 62.100 -0.552 0.000 1.139 179 T CB -0.335 68.111 68.868 -0.703 0.000 0.871 179 T HN 0.488 nan 8.240 nan 0.000 0.454 180 F N 0.305 120.071 119.950 -0.308 0.000 2.553 180 F HA 0.227 4.754 4.527 0.000 0.000 0.282 180 F C 2.557 178.245 175.800 -0.186 0.000 1.089 180 F CA 0.323 58.197 58.000 -0.210 0.000 1.411 180 F CB -0.249 38.672 39.000 -0.132 0.000 1.125 180 F HN -0.005 nan 8.300 nan 0.000 0.610 181 T N -1.063 113.403 114.554 -0.148 0.000 2.988 181 T HA -0.040 4.310 4.350 0.001 0.000 0.240 181 T C 2.118 176.538 174.700 -0.467 0.000 1.014 181 T CA 1.320 63.226 62.100 -0.323 0.000 1.155 181 T CB -0.386 68.161 68.868 -0.536 0.000 0.872 181 T HN 0.207 nan 8.240 nan 0.000 0.440 182 S N 1.366 116.631 115.700 -0.725 0.000 2.404 182 S HA 0.101 4.572 4.470 0.001 0.000 0.223 182 S C 1.443 175.905 174.600 -0.230 0.000 1.040 182 S CA 0.111 58.055 58.200 -0.427 0.000 0.957 182 S CB -0.039 62.935 63.200 -0.376 0.000 0.826 182 S HN 0.196 nan 8.310 nan 0.000 0.491 183 S N 3.098 118.655 115.700 -0.237 0.000 2.499 183 S HA 0.385 4.856 4.470 0.001 0.000 0.238 183 S C -2.666 171.822 174.600 -0.186 0.000 1.205 183 S CA -1.083 57.016 58.200 -0.169 0.000 1.203 183 S CB 0.574 63.694 63.200 -0.133 0.000 0.954 183 S HN 0.503 nan 8.310 nan 0.000 0.484 184 P HA 0.127 nan 4.420 nan 0.000 0.269 184 P C 0.461 177.670 177.300 -0.151 0.000 1.215 184 P CA -0.011 62.967 63.100 -0.202 0.000 0.780 184 P CB 0.728 32.323 31.700 -0.175 0.000 0.898 185 S N -0.734 114.878 115.700 -0.146 0.000 2.575 185 S HA 0.144 4.614 4.470 0.001 0.000 0.215 185 S C 0.678 175.234 174.600 -0.073 0.000 0.966 185 S CA -0.144 57.996 58.200 -0.098 0.000 0.911 185 S CB -0.532 62.615 63.200 -0.088 0.000 0.780 185 S HN 0.689 nan 8.310 nan 0.000 0.514 186 S N -0.246 115.403 115.700 -0.084 0.000 2.537 186 S HA 0.570 5.040 4.470 0.001 0.000 0.270 186 S C -2.939 171.606 174.600 -0.093 0.000 1.142 186 S CA -1.224 56.936 58.200 -0.067 0.000 0.870 186 S CB 1.636 64.810 63.200 -0.042 0.000 1.112 186 S HN -0.098 nan 8.310 nan 0.000 0.466 187 P HA -0.065 nan 4.420 nan 0.000 0.216 187 P C 0.946 178.179 177.300 -0.112 0.000 1.150 187 P CA 1.356 64.412 63.100 -0.073 0.000 0.837 187 P CB 0.005 31.681 31.700 -0.039 0.000 0.786 188 E N -0.013 120.106 120.200 -0.136 0.000 2.070 188 E HA -0.199 4.151 4.350 0.001 0.000 0.197 188 E C 2.060 178.312 176.600 -0.580 0.000 1.004 188 E CA 1.217 57.478 56.400 -0.232 0.000 0.805 188 E CB -0.826 28.768 29.700 -0.178 0.000 0.744 188 E HN 0.243 nan 8.360 nan 0.000 0.451 189 R N 0.166 120.283 120.500 -0.639 0.000 2.133 189 R HA -0.184 4.157 4.340 0.001 0.000 0.247 189 R C 2.412 178.559 176.300 -0.254 0.000 1.151 189 R CA 1.576 57.284 56.100 -0.653 0.000 0.971 189 R CB -0.399 29.774 30.300 -0.212 0.000 0.866 189 R HN 0.107 nan 8.270 nan 0.000 0.447 190 R N 0.453 120.862 120.500 -0.151 0.000 2.152 190 R HA -0.085 4.255 4.340 0.001 0.000 0.232 190 R C 1.949 178.272 176.300 0.039 0.000 1.117 190 R CA 1.466 57.550 56.100 -0.027 0.000 0.981 190 R CB -0.250 30.030 30.300 -0.035 0.000 0.870 190 R HN 0.297 nan 8.270 nan 0.000 0.451 191 G N -1.167 107.624 108.800 -0.015 0.000 2.985 191 G HA2 -0.044 3.916 3.960 0.001 0.000 0.209 191 G HA3 -0.044 3.916 3.960 0.001 0.000 0.209 191 G C -0.423 174.591 174.900 0.189 0.000 1.165 191 G CA -0.306 44.849 45.100 0.091 0.000 0.776 191 G HN 0.099 nan 8.290 nan 0.000 0.541 192 Y N 1.089 121.432 120.300 0.071 0.000 2.309 192 Y HA 0.512 5.062 4.550 0.001 0.000 0.327 192 Y C 0.706 176.588 175.900 -0.031 0.000 1.172 192 Y CA -1.552 56.554 58.100 0.011 0.000 1.280 192 Y CB 1.221 39.701 38.460 0.033 0.000 1.234 192 Y HN -0.155 nan 8.280 nan 0.000 0.512 193 S N 4.602 120.288 115.700 -0.022 0.000 2.578 193 S HA 0.567 5.037 4.470 0.001 0.000 0.283 193 S C -0.876 173.617 174.600 -0.178 0.000 1.195 193 S CA -0.728 57.347 58.200 -0.207 0.000 1.050 193 S CB 0.752 63.755 63.200 -0.329 0.000 1.012 193 S HN 0.634 nan 8.310 nan 0.000 0.511 194 W N 1.565 122.745 121.300 -0.200 0.000 3.033 194 W HA 0.720 5.380 4.660 0.001 0.000 0.336 194 W C -1.652 174.755 176.519 -0.186 0.000 1.173 194 W CA -1.077 56.095 57.345 -0.289 0.000 1.185 194 W CB 1.300 30.624 29.460 -0.227 0.000 1.425 194 W HN 0.473 nan 8.180 nan 0.000 0.536 195 M N 2.965 122.647 119.600 0.136 0.000 2.204 195 M HA 0.371 4.851 4.480 0.001 0.000 0.293 195 M C -1.733 174.755 176.300 0.314 0.000 0.994 195 M CA -0.606 54.786 55.300 0.154 0.000 0.925 195 M CB 2.161 34.771 32.600 0.015 0.000 1.577 195 M HN 0.259 nan 8.290 nan 0.000 0.439 196 V N 5.687 125.822 119.914 0.369 0.000 2.333 196 V HA 0.494 4.614 4.120 0.001 0.000 0.274 196 V C -0.517 175.739 176.094 0.269 0.000 1.028 196 V CA -0.638 61.873 62.300 0.352 0.000 0.851 196 V CB 1.137 33.189 31.823 0.382 0.000 1.000 196 V HN 0.619 nan 8.190 nan 0.000 0.456 197 V N 4.087 124.095 119.914 0.157 0.000 2.604 197 V HA 1.050 5.170 4.120 0.001 0.000 0.305 197 V C 0.576 176.663 176.094 -0.011 0.000 1.043 197 V CA 0.382 62.727 62.300 0.074 0.000 0.888 197 V CB 1.185 33.026 31.823 0.030 0.000 0.995 197 V HN 1.141 nan 8.190 nan 0.000 0.429 198 G N 3.041 111.807 108.800 -0.056 0.000 2.368 198 G HA2 0.157 4.118 3.960 0.001 0.000 0.269 198 G HA3 0.157 4.118 3.960 0.001 0.000 0.269 198 G C -1.735 172.965 174.900 -0.332 0.000 1.291 198 G CA -0.592 44.379 45.100 -0.215 0.000 0.903 198 G HN 0.551 nan 8.290 nan 0.000 0.483 199 D N 0.363 120.512 120.400 -0.418 0.000 2.393 199 D HA 0.471 5.111 4.640 0.001 0.000 0.232 199 D C 0.498 176.579 176.300 -0.366 0.000 1.192 199 D CA -0.507 53.289 54.000 -0.340 0.000 0.882 199 D CB 0.226 40.743 40.800 -0.471 0.000 1.038 199 D HN 0.159 nan 8.370 nan 0.000 0.499 200 F N 2.076 121.894 119.950 -0.219 0.000 2.789 200 F HA 0.080 4.608 4.527 0.001 0.000 0.300 200 F C 1.534 177.332 175.800 -0.003 0.000 1.132 200 F CA -0.233 57.670 58.000 -0.161 0.000 1.404 200 F CB -0.120 38.661 39.000 -0.364 0.000 1.114 200 F HN 0.355 nan 8.300 nan 0.000 0.584 201 N N 1.501 120.296 118.700 0.159 0.000 2.708 201 N HA -0.243 4.498 4.740 0.001 0.000 0.249 201 N C -0.467 175.147 175.510 0.173 0.000 1.097 201 N CA 1.050 54.184 53.050 0.141 0.000 0.710 201 N CB -0.822 37.720 38.487 0.092 0.000 1.032 201 N HN 0.504 nan 8.380 nan 0.000 0.551 202 R N -2.743 117.915 120.500 0.264 0.000 2.690 202 R HA 0.703 5.043 4.340 0.001 0.000 0.269 202 R C -1.000 175.478 176.300 0.297 0.000 1.037 202 R CA -0.510 55.729 56.100 0.231 0.000 0.877 202 R CB 0.642 31.064 30.300 0.204 0.000 1.255 202 R HN -0.027 nan 8.270 nan 0.000 0.467 203 A N 2.152 125.073 122.820 0.169 0.000 2.462 203 A HA 0.365 4.686 4.320 0.001 0.000 0.243 203 A C -1.732 175.846 177.584 -0.010 0.000 1.076 203 A CA -1.387 50.700 52.037 0.084 0.000 0.773 203 A CB 0.007 19.030 19.000 0.039 0.000 1.010 203 A HN 0.639 nan 8.150 nan 0.000 0.493 204 P HA -0.192 nan 4.420 nan 0.000 0.216 204 P C 1.581 178.778 177.300 -0.172 0.000 1.154 204 P CA 1.441 64.264 63.100 -0.463 0.000 0.865 204 P CB 0.067 31.371 31.700 -0.660 0.000 0.789 205 V N 0.049 119.894 119.914 -0.114 0.000 2.594 205 V HA -0.210 3.911 4.120 0.001 0.000 0.253 205 V C 2.133 178.211 176.094 -0.026 0.000 1.069 205 V CA 2.068 64.333 62.300 -0.060 0.000 1.082 205 V CB -1.146 30.652 31.823 -0.042 0.000 0.680 205 V HN 0.181 nan 8.190 nan 0.000 0.469 206 N N -0.004 118.693 118.700 -0.006 0.000 2.171 206 N HA -0.131 4.609 4.740 0.001 0.000 0.184 206 N C 1.912 177.439 175.510 0.028 0.000 1.021 206 N CA 1.820 54.882 53.050 0.021 0.000 0.854 206 N CB -0.094 38.420 38.487 0.046 0.000 0.994 206 N HN 0.519 nan 8.380 nan 0.000 0.426 207 L N 1.928 123.174 121.223 0.039 0.000 2.109 207 L HA -0.023 4.317 4.340 0.001 0.000 0.207 207 L C 2.366 179.236 176.870 -0.000 0.000 1.086 207 L CA 1.655 56.518 54.840 0.039 0.000 0.760 207 L CB -0.733 41.361 42.059 0.058 0.000 0.910 207 L HN 0.210 nan 8.230 nan 0.000 0.437 208 E N -0.276 119.911 120.200 -0.021 0.000 2.077 208 E HA -0.240 4.110 4.350 0.001 0.000 0.193 208 E C 2.089 178.677 176.600 -0.021 0.000 0.989 208 E CA 1.225 57.607 56.400 -0.031 0.000 0.800 208 E CB -0.213 29.461 29.700 -0.044 0.000 0.746 208 E HN 0.592 nan 8.360 nan 0.000 0.452 209 A N 1.294 124.106 122.820 -0.014 0.000 1.883 209 A HA -0.133 4.187 4.320 0.001 0.000 0.217 209 A C 2.449 180.029 177.584 -0.007 0.000 1.186 209 A CA 2.009 54.041 52.037 -0.009 0.000 0.624 209 A CB -0.940 18.058 19.000 -0.003 0.000 0.822 209 A HN 0.449 nan 8.150 nan 0.000 0.444 210 A N -0.512 122.308 122.820 -0.000 0.000 1.933 210 A HA -0.018 4.303 4.320 0.001 0.000 0.218 210 A C 2.147 179.726 177.584 -0.008 0.000 1.175 210 A CA 1.454 53.492 52.037 0.002 0.000 0.628 210 A CB -0.555 18.454 19.000 0.015 0.000 0.814 210 A HN 0.472 nan 8.150 nan 0.000 0.444 211 L N -1.140 120.074 121.223 -0.014 0.000 2.201 211 L HA -0.098 4.243 4.340 0.001 0.000 0.212 211 L C 2.550 179.396 176.870 -0.040 0.000 1.105 211 L CA 0.772 55.594 54.840 -0.030 0.000 0.775 211 L CB -0.324 41.714 42.059 -0.034 0.000 0.913 211 L HN 0.348 nan 8.230 nan 0.000 0.440 212 R N -0.421 120.061 120.500 -0.031 0.000 2.328 212 R HA -0.115 4.225 4.340 0.001 0.000 0.207 212 R C 1.856 178.139 176.300 -0.027 0.000 1.056 212 R CA 0.420 56.501 56.100 -0.031 0.000 1.016 212 R CB -0.008 30.279 30.300 -0.023 0.000 0.872 212 R HN 0.409 nan 8.270 nan 0.000 0.471 213 Q N 0.437 120.222 119.800 -0.025 0.000 2.378 213 Q HA -0.023 4.317 4.340 0.001 0.000 0.205 213 Q C -0.197 175.788 176.000 -0.026 0.000 0.954 213 Q CA 0.960 56.752 55.803 -0.020 0.000 0.901 213 Q CB 0.531 29.261 28.738 -0.014 0.000 0.981 213 Q HN 0.433 nan 8.270 nan 0.000 0.483 214 E N 0.337 120.512 120.200 -0.042 0.000 2.593 214 E HA 0.164 4.514 4.350 0.001 0.000 0.232 214 E C -2.112 174.438 176.600 -0.083 0.000 1.026 214 E CA -1.691 54.675 56.400 -0.057 0.000 0.772 214 E CB 1.400 31.058 29.700 -0.069 0.000 1.310 214 E HN -0.083 nan 8.360 nan 0.000 0.413 215 P HA -0.303 nan 4.420 nan 0.000 0.216 215 P C 1.300 178.548 177.300 -0.087 0.000 1.154 215 P CA 1.568 64.633 63.100 -0.058 0.000 0.865 215 P CB 0.291 31.974 31.700 -0.028 0.000 0.789 216 A N -0.895 121.869 122.820 -0.093 0.000 1.908 216 A HA -0.181 4.139 4.320 0.001 0.000 0.218 216 A C 2.327 179.647 177.584 -0.441 0.000 1.181 216 A CA 2.142 54.109 52.037 -0.116 0.000 0.627 216 A CB -1.659 17.344 19.000 0.005 0.000 0.818 216 A HN 0.065 nan 8.150 nan 0.000 0.445 217 V N -0.603 118.965 119.914 -0.578 0.000 2.283 217 V HA -0.173 3.948 4.120 0.001 0.000 0.243 217 V C 2.782 178.646 176.094 -0.383 0.000 1.039 217 V CA 2.186 64.002 62.300 -0.807 0.000 1.016 217 V CB -0.903 30.639 31.823 -0.469 0.000 0.650 217 V HN 0.665 nan 8.190 nan 0.000 0.449 218 S N -0.173 115.398 115.700 -0.215 0.000 2.383 218 S HA -0.253 4.218 4.470 0.001 0.000 0.229 218 S C 1.879 176.430 174.600 -0.081 0.000 1.030 218 S CA 2.020 60.152 58.200 -0.114 0.000 1.002 218 S CB -0.289 62.863 63.200 -0.080 0.000 0.829 218 S HN 0.731 nan 8.310 nan 0.000 0.467 219 E N 0.277 120.430 120.200 -0.078 0.000 2.371 219 E HA 0.107 4.457 4.350 0.001 0.000 0.194 219 E C 1.113 177.720 176.600 0.012 0.000 1.012 219 E CA 0.241 56.626 56.400 -0.026 0.000 0.860 219 E CB 0.015 29.710 29.700 -0.008 0.000 0.811 219 E HN 0.496 nan 8.360 nan 0.000 0.502 220 N N 0.940 119.643 118.700 0.005 0.000 2.230 220 N HA 0.008 4.748 4.740 0.001 0.000 0.202 220 N C -0.059 175.546 175.510 0.159 0.000 1.119 220 N CA 0.427 53.572 53.050 0.158 0.000 0.851 220 N CB 0.933 39.560 38.487 0.234 0.000 0.990 220 N HN 0.136 nan 8.380 nan 0.000 0.497 221 T N -1.924 112.634 114.554 0.006 0.000 2.887 221 T HA 0.633 4.984 4.350 0.001 0.000 0.292 221 T C -0.881 173.789 174.700 -0.050 0.000 1.087 221 T CA -0.752 61.319 62.100 -0.048 0.000 1.009 221 T CB 2.491 71.344 68.868 -0.024 0.000 1.203 221 T HN -0.141 nan 8.240 nan 0.000 0.518 222 I N 0.627 121.159 120.570 -0.063 0.000 2.586 222 I HA 0.532 4.702 4.170 0.001 0.000 0.288 222 I C -1.456 174.646 176.117 -0.025 0.000 1.147 222 I CA -2.041 59.235 61.300 -0.041 0.000 1.047 222 I CB 1.362 39.336 38.000 -0.043 0.000 1.244 222 I HN 0.848 nan 8.210 nan 0.000 0.429 223 I N 7.974 128.535 120.570 -0.015 0.000 2.441 223 I HA 0.342 4.512 4.170 0.001 0.000 0.287 223 I C -0.327 175.811 176.117 0.035 0.000 1.049 223 I CA -0.101 61.201 61.300 0.003 0.000 1.381 223 I CB 0.726 38.704 38.000 -0.037 0.000 1.409 223 I HN 0.390 nan 8.210 nan 0.000 0.523 224 I N 6.636 127.270 120.570 0.107 0.000 2.420 224 I HA 0.566 4.736 4.170 0.001 0.000 0.282 224 I C -0.194 176.121 176.117 0.329 0.000 1.019 224 I CA -0.096 61.314 61.300 0.183 0.000 1.130 224 I CB 1.346 39.477 38.000 0.219 0.000 1.262 224 I HN 0.619 nan 8.210 nan 0.000 0.454 225 A N 7.385 130.318 122.820 0.189 0.000 2.515 225 A HA 0.987 5.308 4.320 0.001 0.000 0.296 225 A C -2.838 174.806 177.584 0.099 0.000 1.094 225 A CA -1.434 50.711 52.037 0.179 0.000 0.718 225 A CB 1.462 20.366 19.000 -0.161 0.000 1.307 225 A HN 0.369 nan 8.150 nan 0.000 0.408 226 P HA 0.374 nan 4.420 nan 0.000 0.276 226 P C 0.592 177.911 177.300 0.031 0.000 1.261 226 P CA 0.018 63.151 63.100 0.055 0.000 0.800 226 P CB 0.678 32.416 31.700 0.064 0.000 1.066 227 T N -4.318 110.248 114.554 0.020 0.000 3.054 227 T HA 0.194 4.545 4.350 0.001 0.000 0.255 227 T C 0.449 175.161 174.700 0.020 0.000 1.035 227 T CA 0.014 62.120 62.100 0.011 0.000 0.941 227 T CB -0.147 68.722 68.868 0.002 0.000 1.026 227 T HN 0.113 nan 8.240 nan 0.000 0.533 228 E N 2.585 122.802 120.200 0.028 0.000 2.248 228 E HA 0.497 4.847 4.350 0.001 0.000 0.272 228 E C -2.699 173.948 176.600 0.079 0.000 1.008 228 E CA -2.859 53.557 56.400 0.026 0.000 0.856 228 E CB 1.214 30.909 29.700 -0.008 0.000 1.120 228 E HN 0.140 nan 8.360 nan 0.000 0.397 229 P HA 0.015 nan 4.420 nan 0.000 0.267 229 P C 0.445 177.947 177.300 0.336 0.000 1.200 229 P CA 0.341 63.557 63.100 0.193 0.000 0.772 229 P CB 0.467 32.280 31.700 0.188 0.000 0.855 230 T N -1.769 113.019 114.554 0.390 0.000 3.132 230 T HA 0.132 4.483 4.350 0.001 0.000 0.274 230 T C 0.103 175.011 174.700 0.346 0.000 1.011 230 T CA 0.102 62.503 62.100 0.502 0.000 0.899 230 T CB -0.521 68.595 68.868 0.413 0.000 1.089 230 T HN 0.501 nan 8.240 nan 0.000 0.543 231 H N 0.097 119.220 119.070 0.089 0.000 2.996 231 H HA 0.404 4.961 4.556 0.001 0.000 0.368 231 H C 0.312 175.565 175.328 -0.125 0.000 1.185 231 H CA -0.761 55.095 56.048 -0.320 0.000 1.160 231 H CB 1.864 31.430 29.762 -0.326 0.000 1.820 231 H HN -0.092 nan 8.280 nan 0.000 0.547 232 R N 0.709 120.636 120.500 -0.954 0.000 2.249 232 R HA -0.101 4.239 4.340 0.001 0.000 0.230 232 R C 1.575 177.743 176.300 -0.220 0.000 1.121 232 R CA 1.595 57.438 56.100 -0.428 0.000 0.997 232 R CB 0.102 30.140 30.300 -0.437 0.000 0.867 232 R HN 0.505 nan 8.270 nan 0.000 0.465 233 S N -1.387 114.205 115.700 -0.180 0.000 2.561 233 S HA 0.092 4.563 4.470 0.001 0.000 0.225 233 S C 1.457 176.117 174.600 0.099 0.000 0.977 233 S CA 0.467 58.709 58.200 0.071 0.000 0.926 233 S CB 0.667 64.015 63.200 0.247 0.000 0.769 233 S HN 0.490 nan 8.310 nan 0.000 0.533 234 G N 1.162 110.032 108.800 0.118 0.000 2.194 234 G HA2 -0.222 3.738 3.960 0.001 0.000 0.236 234 G HA3 -0.222 3.738 3.960 0.001 0.000 0.236 234 G C -0.113 174.873 174.900 0.143 0.000 0.987 234 G CA -0.160 45.015 45.100 0.125 0.000 0.635 234 G HN 0.484 nan 8.290 nan 0.000 0.520 235 N N 0.128 118.934 118.700 0.177 0.000 2.513 235 N HA 0.534 5.274 4.740 0.001 0.000 0.274 235 N C 0.165 175.796 175.510 0.202 0.000 1.189 235 N CA -0.073 53.076 53.050 0.165 0.000 0.975 235 N CB 0.851 39.428 38.487 0.150 0.000 1.157 235 N HN 0.258 nan 8.380 nan 0.000 0.465 236 I N 2.465 123.143 120.570 0.179 0.000 2.306 236 I HA 0.144 4.314 4.170 0.001 0.000 0.288 236 I C 0.916 177.218 176.117 0.309 0.000 1.036 236 I CA -0.006 61.424 61.300 0.217 0.000 1.221 236 I CB 0.517 38.587 38.000 0.115 0.000 1.385 236 I HN 0.343 nan 8.210 nan 0.000 0.472 237 L N 3.953 125.416 121.223 0.400 0.000 2.840 237 L HA 0.338 4.678 4.340 0.001 0.000 0.249 237 L C -0.439 176.714 176.870 0.471 0.000 1.119 237 L CA 0.011 55.125 54.840 0.456 0.000 0.930 237 L CB 0.138 42.371 42.059 0.290 0.000 1.295 237 L HN 0.453 nan 8.230 nan 0.000 0.534 238 D N 0.452 121.155 120.400 0.505 0.000 2.344 238 D HA 0.536 5.176 4.640 0.001 0.000 0.239 238 D C -0.797 175.887 176.300 0.641 0.000 1.064 238 D CA -0.197 54.038 54.000 0.391 0.000 0.829 238 D CB 1.128 42.111 40.800 0.306 0.000 1.129 238 D HN 0.083 nan 8.370 nan 0.000 0.506 239 Y N 0.214 120.831 120.300 0.529 0.000 2.953 239 Y HA 0.785 5.336 4.550 0.001 0.000 0.321 239 Y C -1.589 174.594 175.900 0.471 0.000 1.514 239 Y CA -1.658 56.795 58.100 0.588 0.000 1.091 239 Y CB 0.603 39.276 38.460 0.356 0.000 1.700 239 Y HN 0.371 nan 8.280 nan 0.000 0.436 240 A N 0.531 123.567 122.820 0.360 0.000 2.469 240 A HA 0.834 5.154 4.320 0.001 0.000 0.299 240 A C -2.023 175.602 177.584 0.068 0.000 1.098 240 A CA -0.750 51.279 52.037 -0.014 0.000 0.737 240 A CB 1.844 20.409 19.000 -0.724 0.000 1.312 240 A HN 1.028 nan 8.150 nan 0.000 0.414 241 I N 0.972 121.582 120.570 0.066 0.000 2.569 241 I HA 0.708 4.879 4.170 0.001 0.000 0.290 241 I C -1.598 174.565 176.117 0.077 0.000 1.088 241 I CA -0.783 60.549 61.300 0.053 0.000 1.047 241 I CB 1.790 39.818 38.000 0.046 0.000 1.237 241 I HN 0.824 nan 8.210 nan 0.000 0.421 242 L N 4.797 125.988 121.223 -0.052 0.000 2.403 242 L HA 0.713 5.054 4.340 0.001 0.000 0.253 242 L C -1.450 175.139 176.870 -0.468 0.000 1.045 242 L CA -0.654 54.053 54.840 -0.220 0.000 0.845 242 L CB 1.519 43.476 42.059 -0.170 0.000 1.447 242 L HN 0.681 nan 8.230 nan 0.000 0.411 243 H N -0.350 118.143 119.070 -0.962 0.000 2.823 243 H HA 0.556 5.112 4.556 0.000 0.000 0.332 243 H C -1.722 173.227 175.328 -0.633 0.000 0.980 243 H CA -0.359 55.138 56.048 -0.919 0.000 1.286 243 H CB 1.193 30.057 29.762 -1.498 0.000 1.541 243 H HN 0.812 nan 8.280 nan 0.000 0.521 244 D N 3.896 123.782 120.400 -0.856 0.000 2.347 244 D HA 0.210 4.850 4.640 0.001 0.000 0.235 244 D C 0.841 176.658 176.300 -0.804 0.000 1.149 244 D CA 0.099 53.710 54.000 -0.648 0.000 0.850 244 D CB 1.179 41.767 40.800 -0.354 0.000 1.061 244 D HN 0.754 nan 8.370 nan 0.000 0.487 245 A N 3.688 126.099 122.820 -0.682 0.000 2.225 245 A HA -0.139 4.181 4.320 0.001 0.000 0.215 245 A C 1.099 178.588 177.584 -0.159 0.000 1.164 245 A CA 1.034 52.843 52.037 -0.379 0.000 0.710 245 A CB -0.478 18.395 19.000 -0.212 0.000 0.780 245 A HN 0.760 nan 8.150 nan 0.000 0.473 246 H N -1.808 117.178 119.070 -0.141 0.000 2.542 246 H HA 0.446 5.003 4.556 0.001 0.000 0.283 246 H C -0.489 174.791 175.328 -0.080 0.000 1.059 246 H CA -0.492 55.510 56.048 -0.076 0.000 1.162 246 H CB 0.406 30.135 29.762 -0.055 0.000 1.539 246 H HN 0.255 nan 8.280 nan 0.000 0.543 247 L N 2.108 123.312 121.223 -0.032 0.000 2.346 247 L HA 0.394 4.734 4.340 0.001 0.000 0.276 247 L C -2.334 174.524 176.870 -0.020 0.000 1.006 247 L CA -2.335 52.482 54.840 -0.038 0.000 0.817 247 L CB 2.077 44.084 42.059 -0.087 0.000 1.272 247 L HN -0.043 nan 8.230 nan 0.000 0.421 248 P HA 0.091 nan 4.420 nan 0.000 0.272 248 P C -0.647 176.680 177.300 0.044 0.000 1.240 248 P CA -0.540 62.581 63.100 0.035 0.000 0.791 248 P CB 0.482 32.200 31.700 0.028 0.000 0.978 249 R N 1.735 122.276 120.500 0.069 0.000 2.679 249 R HA -0.001 4.339 4.340 0.001 0.000 0.268 249 R C 0.596 176.921 176.300 0.041 0.000 1.044 249 R CA 0.272 56.418 56.100 0.076 0.000 1.105 249 R CB -0.075 30.274 30.300 0.082 0.000 0.989 249 R HN 0.508 nan 8.270 nan 0.000 0.447 250 R N 1.324 121.842 120.500 0.030 0.000 3.989 250 R HA -0.195 4.146 4.340 0.001 0.000 0.377 250 R C -0.231 176.073 176.300 0.007 0.000 1.158 250 R CA 1.668 57.776 56.100 0.013 0.000 1.035 250 R CB -1.242 29.066 30.300 0.013 0.000 1.557 250 R HN 0.770 nan 8.270 nan 0.000 0.551 251 E N -0.073 120.131 120.200 0.006 0.000 2.810 251 E HA 0.067 4.417 4.350 0.001 0.000 0.214 251 E C 0.756 177.346 176.600 -0.017 0.000 0.980 251 E CA -0.336 56.063 56.400 -0.003 0.000 1.159 251 E CB 0.507 30.208 29.700 0.002 0.000 1.047 251 E HN 0.216 nan 8.360 nan 0.000 0.484 252 Q N 0.193 119.978 119.800 -0.026 0.000 2.226 252 Q HA -0.089 4.251 4.340 0.001 0.000 0.204 252 Q C 1.964 177.942 176.000 -0.038 0.000 0.975 252 Q CA 1.066 56.837 55.803 -0.054 0.000 0.866 252 Q CB -0.163 28.537 28.738 -0.063 0.000 0.915 252 Q HN 0.248 nan 8.270 nan 0.000 0.440 253 A N 0.874 123.682 122.820 -0.020 0.000 2.259 253 A HA -0.126 4.195 4.320 0.001 0.000 0.212 253 A C 1.880 179.463 177.584 -0.000 0.000 1.178 253 A CA 0.553 52.585 52.037 -0.008 0.000 0.734 253 A CB -0.312 18.685 19.000 -0.005 0.000 0.774 253 A HN 0.191 nan 8.150 nan 0.000 0.481 254 R N -0.292 120.205 120.500 -0.005 0.000 2.276 254 R HA 0.001 4.341 4.340 0.001 0.000 0.203 254 R C 0.249 176.555 176.300 0.010 0.000 1.017 254 R CA 0.153 56.255 56.100 0.005 0.000 1.010 254 R CB -0.033 30.268 30.300 0.001 0.000 0.900 254 R HN 0.547 nan 8.270 nan 0.000 0.469 255 E N 1.632 121.831 120.200 -0.002 0.000 2.529 255 E HA -0.120 4.231 4.350 0.001 0.000 0.259 255 E C 0.027 176.656 176.600 0.049 0.000 0.966 255 E CA 0.417 56.820 56.400 0.005 0.000 0.937 255 E CB 0.533 30.224 29.700 -0.014 0.000 0.923 255 E HN -0.124 nan 8.360 nan 0.000 0.468 256 R N 4.858 125.402 120.500 0.074 0.000 3.351 256 R HA 0.278 4.618 4.340 0.001 0.000 0.296 256 R C -0.403 176.040 176.300 0.238 0.000 1.427 256 R CA -0.062 56.141 56.100 0.172 0.000 1.257 256 R CB -0.623 29.838 30.300 0.269 0.000 1.378 256 R HN 0.482 nan 8.270 nan 0.000 0.610 257 I N -0.132 120.533 120.570 0.159 0.000 2.433 257 I HA 0.416 4.587 4.170 0.001 0.000 0.292 257 I C 0.458 176.682 176.117 0.178 0.000 1.001 257 I CA -0.831 60.583 61.300 0.189 0.000 1.119 257 I CB 2.220 40.324 38.000 0.173 0.000 1.289 257 I HN 0.094 nan 8.210 nan 0.000 0.438 258 G N 3.917 112.826 108.800 0.181 0.000 2.481 258 G HA2 0.761 4.722 3.960 0.001 0.000 0.315 258 G HA3 0.761 4.722 3.960 0.001 0.000 0.315 258 G C -1.203 173.795 174.900 0.163 0.000 1.231 258 G CA -0.502 44.687 45.100 0.148 0.000 0.968 258 G HN 0.723 nan 8.290 nan 0.000 0.482 259 A N 0.396 123.301 122.820 0.140 0.000 2.340 259 A HA 0.944 5.265 4.320 0.001 0.000 0.331 259 A C 0.151 177.704 177.584 -0.052 0.000 1.140 259 A CA -0.021 52.027 52.037 0.018 0.000 0.801 259 A CB 1.595 20.713 19.000 0.196 0.000 1.234 259 A HN 2.162 nan 8.150 nan 0.000 0.469 260 S N 1.129 116.736 115.700 -0.156 0.000 2.578 260 S HA 0.537 5.008 4.470 0.001 0.000 0.272 260 S C -0.964 173.573 174.600 -0.105 0.000 1.145 260 S CA -0.823 57.325 58.200 -0.087 0.000 0.835 260 S CB 0.022 63.187 63.200 -0.057 0.000 1.104 260 S HN 0.779 nan 8.310 nan 0.000 0.458 261 L N 1.875 123.068 121.223 -0.051 0.000 2.485 261 L HA 0.238 4.579 4.340 0.001 0.000 0.275 261 L C 1.144 177.979 176.870 -0.060 0.000 1.207 261 L CA -0.014 54.807 54.840 -0.031 0.000 0.855 261 L CB 0.179 42.215 42.059 -0.038 0.000 1.114 261 L HN 0.806 nan 8.230 nan 0.000 0.485 262 M N 4.122 123.690 119.600 -0.052 0.000 2.853 262 M HA 0.130 4.610 4.480 0.001 0.000 0.274 262 M C 0.968 177.225 176.300 -0.072 0.000 1.289 262 M CA -0.115 55.146 55.300 -0.065 0.000 1.031 262 M CB -0.067 32.494 32.600 -0.065 0.000 1.352 262 M HN 0.640 nan 8.290 nan 0.000 0.485 263 L N 0.212 121.390 121.223 -0.075 0.000 2.456 263 L HA -0.192 4.148 4.340 0.001 0.000 0.224 263 L C 2.133 178.958 176.870 -0.075 0.000 1.148 263 L CA 0.631 55.420 54.840 -0.085 0.000 0.825 263 L CB -0.957 41.038 42.059 -0.107 0.000 0.937 263 L HN 0.578 nan 8.230 nan 0.000 0.450 264 N N -0.430 118.231 118.700 -0.066 0.000 2.520 264 N HA -0.187 4.554 4.740 0.001 0.000 0.185 264 N C 1.411 176.888 175.510 -0.054 0.000 1.068 264 N CA 0.727 53.744 53.050 -0.055 0.000 0.911 264 N CB -0.024 38.435 38.487 -0.047 0.000 0.961 264 N HN 0.442 nan 8.380 nan 0.000 0.446 265 Q N 0.367 120.128 119.800 -0.064 0.000 2.384 265 Q HA 0.300 4.641 4.340 0.001 0.000 0.207 265 Q C 0.433 176.386 176.000 -0.078 0.000 0.904 265 Q CA -0.012 55.751 55.803 -0.067 0.000 0.933 265 Q CB 0.618 29.312 28.738 -0.073 0.000 1.077 265 Q HN 0.457 nan 8.270 nan 0.000 0.522 266 L N 1.292 122.464 121.223 -0.084 0.000 2.371 266 L HA 0.286 4.626 4.340 0.001 0.000 0.272 266 L C 1.106 177.939 176.870 -0.062 0.000 1.124 266 L CA -0.216 54.572 54.840 -0.086 0.000 0.816 266 L CB 0.549 42.552 42.059 -0.093 0.000 1.129 266 L HN -0.188 nan 8.230 nan 0.000 0.448 267 R N 0.629 121.095 120.500 -0.056 0.000 2.549 267 R HA 0.330 4.670 4.340 0.001 0.000 0.344 267 R C -0.579 175.702 176.300 -0.032 0.000 0.979 267 R CA -0.073 56.003 56.100 -0.040 0.000 1.140 267 R CB 0.779 31.058 30.300 -0.034 0.000 1.377 267 R HN 0.675 nan 8.270 nan 0.000 0.541 268 S N 0.076 115.753 115.700 -0.038 0.000 2.705 268 S HA 0.251 4.722 4.470 0.001 0.000 0.280 268 S C -0.931 173.656 174.600 -0.021 0.000 1.174 268 S CA -0.879 57.307 58.200 -0.024 0.000 0.823 268 S CB 1.985 65.174 63.200 -0.019 0.000 1.162 268 S HN 0.023 nan 8.310 nan 0.000 0.487 269 Q N 0.774 120.574 119.800 -0.000 0.000 2.395 269 Q HA 0.322 4.662 4.340 0.001 0.000 0.271 269 Q C -1.162 174.849 176.000 0.019 0.000 1.026 269 Q CA 0.272 56.087 55.803 0.020 0.000 0.900 269 Q CB -0.076 28.682 28.738 0.033 0.000 1.266 269 Q HN 0.461 nan 8.270 nan 0.000 0.430 270 I N 3.202 123.804 120.570 0.053 0.000 2.379 270 I HA 0.091 4.262 4.170 0.001 0.000 0.290 270 I C 1.201 177.406 176.117 0.147 0.000 1.063 270 I CA 0.188 61.524 61.300 0.061 0.000 1.351 270 I CB 0.876 38.978 38.000 0.169 0.000 1.410 270 I HN 0.835 nan 8.210 nan 0.000 0.505 271 T N 0.750 115.421 114.554 0.196 0.000 3.284 271 T HA 0.110 4.460 4.350 0.001 0.000 0.252 271 T C 0.576 175.438 174.700 0.269 0.000 1.144 271 T CA 0.228 62.468 62.100 0.234 0.000 1.021 271 T CB -0.472 68.527 68.868 0.219 0.000 0.984 271 T HN 0.653 nan 8.240 nan 0.000 0.545 272 S N -0.794 115.112 115.700 0.343 0.000 2.732 272 S HA 0.497 4.968 4.470 0.001 0.000 0.293 272 S C -0.554 174.073 174.600 0.046 0.000 1.159 272 S CA -0.761 57.535 58.200 0.159 0.000 0.847 272 S CB 1.646 64.861 63.200 0.025 0.000 1.169 272 S HN -0.033 nan 8.310 nan 0.000 0.501 273 D N 0.344 120.698 120.400 -0.077 0.000 2.340 273 D HA 0.219 4.860 4.640 0.001 0.000 0.220 273 D C -0.165 175.771 176.300 -0.606 0.000 1.039 273 D CA 0.611 54.407 54.000 -0.339 0.000 0.866 273 D CB -0.162 40.438 40.800 -0.333 0.000 0.913 273 D HN 0.478 nan 8.370 nan 0.000 0.523 274 H N -0.236 118.696 119.070 -0.231 0.000 2.457 274 H HA 0.221 4.777 4.556 0.001 0.000 0.335 274 H C -0.319 174.975 175.328 -0.057 0.000 1.115 274 H CA -0.485 55.456 56.048 -0.178 0.000 1.219 274 H CB 0.918 30.642 29.762 -0.063 0.000 1.471 274 H HN -0.163 nan 8.280 nan 0.000 0.491 275 F N 3.418 123.603 119.950 0.392 0.000 2.399 275 F HA 0.251 4.779 4.527 0.001 0.000 0.334 275 F C -1.742 174.230 175.800 0.287 0.000 1.097 275 F CA -2.905 55.251 58.000 0.260 0.000 1.076 275 F CB 0.491 39.567 39.000 0.127 0.000 1.162 275 F HN 0.314 nan 8.300 nan 0.000 0.495 276 P HA 0.170 nan 4.420 nan 0.000 0.271 276 P C -0.852 176.522 177.300 0.124 0.000 1.216 276 P CA -0.004 63.185 63.100 0.150 0.000 0.776 276 P CB 1.249 32.859 31.700 -0.150 0.000 0.881 277 V N 2.579 122.553 119.914 0.101 0.000 2.604 277 V HA 0.455 4.576 4.120 0.001 0.000 0.305 277 V C 0.463 176.377 176.094 -0.300 0.000 1.043 277 V CA -0.454 61.800 62.300 -0.077 0.000 0.888 277 V CB 1.811 33.629 31.823 -0.008 0.000 0.995 277 V HN 0.746 nan 8.190 nan 0.000 0.429 278 S N 3.427 118.853 115.700 -0.456 0.000 2.621 278 S HA 0.876 5.346 4.470 0.001 0.000 0.302 278 S C -1.175 172.969 174.600 -0.760 0.000 1.093 278 S CA -0.573 57.374 58.200 -0.422 0.000 1.017 278 S CB 1.646 64.762 63.200 -0.140 0.000 1.077 278 S HN 0.367 nan 8.310 nan 0.000 0.517 279 F N 0.686 120.711 119.950 0.125 0.000 2.612 279 F HA 0.637 5.164 4.527 0.001 0.000 0.332 279 F C -0.532 175.350 175.800 0.137 0.000 1.167 279 F CA -0.775 57.307 58.000 0.136 0.000 0.970 279 F CB 1.864 40.960 39.000 0.160 0.000 1.234 279 F HN 0.455 nan 8.300 nan 0.000 0.453 280 V N 0.881 120.936 119.914 0.234 0.000 3.078 280 V HA 0.340 4.460 4.120 0.001 0.000 0.311 280 V C -0.320 175.911 176.094 0.229 0.000 1.138 280 V CA -1.115 61.309 62.300 0.208 0.000 1.007 280 V CB 2.211 34.110 31.823 0.126 0.000 1.045 280 V HN 0.779 nan 8.190 nan 0.000 0.432 281 H N 1.732 120.866 119.070 0.107 0.000 2.928 281 H HA 0.047 4.603 4.556 0.001 0.000 0.338 281 H C -0.590 174.773 175.328 0.058 0.000 1.047 281 H CA -0.536 55.561 56.048 0.082 0.000 1.435 281 H CB 0.737 30.541 29.762 0.070 0.000 1.428 281 H HN 0.655 nan 8.280 nan 0.000 0.590 282 D N 5.270 125.693 120.400 0.039 0.000 2.412 282 D HA -0.043 4.598 4.640 0.001 0.000 0.257 282 D C 0.756 176.829 176.300 -0.378 0.000 1.217 282 D CA 0.040 53.973 54.000 -0.112 0.000 0.897 282 D CB 0.402 41.201 40.800 -0.001 0.000 1.132 282 D HN 0.558 nan 8.370 nan 0.000 0.493 283 R N 0.000 120.362 120.500 -0.230 0.000 2.786 283 R HA 0.000 4.340 4.340 0.001 0.000 0.208 283 R CA 0.000 55.972 56.100 -0.213 0.000 0.921 283 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535