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 2xz6_1_I DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 A N 1.364 124.174 122.820 -0.017 0.000 1.958 2 A HA -0.287 4.033 4.320 0.000 0.000 0.221 2 A C 1.812 179.381 177.584 -0.024 0.000 1.178 2 A CA 2.279 54.304 52.037 -0.020 0.000 0.642 2 A CB -0.813 18.179 19.000 -0.014 0.000 0.816 2 A HN 0.394 nan 8.150 nan 0.000 0.453 3 N N -0.456 118.236 118.700 -0.015 0.000 2.062 3 N HA -0.116 4.624 4.740 0.000 0.000 0.191 3 N C 1.666 177.149 175.510 -0.044 0.000 1.042 3 N CA 1.564 54.614 53.050 0.000 0.000 0.845 3 N CB -0.638 37.863 38.487 0.024 0.000 1.024 3 N HN 0.417 nan 8.380 nan 0.000 0.424 4 L N 1.043 122.215 121.223 -0.085 0.000 2.127 4 L HA -0.049 4.291 4.340 0.000 0.000 0.211 4 L C 2.189 178.906 176.870 -0.255 0.000 1.089 4 L CA 1.371 56.090 54.840 -0.201 0.000 0.757 4 L CB -0.498 41.478 42.059 -0.137 0.000 0.899 4 L HN 0.167 nan 8.230 nan 0.000 0.434 5 M N -1.042 118.470 119.600 -0.147 0.000 2.065 5 M HA -0.250 4.230 4.480 0.000 0.000 0.259 5 M C 2.521 178.735 176.300 -0.143 0.000 1.069 5 M CA 2.032 57.255 55.300 -0.129 0.000 1.110 5 M CB -0.269 32.290 32.600 -0.068 0.000 1.328 5 M HN 0.243 nan 8.290 nan 0.000 0.405 6 R N 0.216 120.661 120.500 -0.092 0.000 2.083 6 R HA -0.213 4.127 4.340 0.000 0.000 0.237 6 R C 2.126 178.354 176.300 -0.120 0.000 1.137 6 R CA 1.733 57.807 56.100 -0.043 0.000 0.951 6 R CB -0.533 29.792 30.300 0.043 0.000 0.851 6 R HN 0.301 nan 8.270 nan 0.000 0.434 7 L N 1.613 122.669 121.223 -0.278 0.000 1.990 7 L HA -0.215 4.125 4.340 0.000 0.000 0.213 7 L C 1.939 178.295 176.870 -0.858 0.000 1.072 7 L CA 1.996 56.309 54.840 -0.878 0.000 0.755 7 L CB -0.503 40.817 42.059 -1.231 0.000 0.889 7 L HN 0.091 nan 8.230 nan 0.000 0.432 8 K N -0.852 119.072 120.400 -0.793 0.000 2.074 8 K HA -0.208 4.112 4.320 0.000 0.000 0.209 8 K C 2.359 178.690 176.600 -0.450 0.000 1.048 8 K CA 1.668 57.504 56.287 -0.751 0.000 0.926 8 K CB -0.417 31.803 32.500 -0.467 0.000 0.713 8 K HN 0.518 nan 8.250 nan 0.000 0.444 9 S N 1.359 116.904 115.700 -0.259 0.000 2.351 9 S HA -0.191 4.279 4.470 0.000 0.000 0.220 9 S C 1.468 175.987 174.600 -0.135 0.000 1.035 9 S CA 1.858 59.987 58.200 -0.117 0.000 1.031 9 S CB -0.342 62.817 63.200 -0.068 0.000 0.928 9 S HN 0.197 nan 8.310 nan 0.000 0.433 10 D N 0.973 121.273 120.400 -0.167 0.000 2.221 10 D HA -0.044 4.596 4.640 0.000 0.000 0.204 10 D C 1.815 178.007 176.300 -0.181 0.000 0.982 10 D CA 0.757 54.691 54.000 -0.112 0.000 0.857 10 D CB -0.275 40.521 40.800 -0.007 0.000 0.934 10 D HN 0.400 nan 8.370 nan 0.000 0.475 11 L N -1.124 119.854 121.223 -0.409 0.000 2.209 11 L HA -0.031 4.309 4.340 0.000 0.000 0.207 11 L C 1.502 178.208 176.870 -0.274 0.000 1.094 11 L CA 0.570 55.109 54.840 -0.501 0.000 0.790 11 L CB 0.081 41.531 42.059 -1.015 0.000 0.932 11 L HN -0.029 nan 8.230 nan 0.000 0.447 12 F N -1.322 118.612 119.950 -0.026 0.000 2.592 12 F HA 0.142 4.669 4.527 -0.000 0.000 0.280 12 F C 1.674 177.483 175.800 0.015 0.000 1.083 12 F CA -0.101 57.906 58.000 0.012 0.000 1.365 12 F CB -0.383 38.617 39.000 0.001 0.000 1.100 12 F HN -0.006 nan 8.300 nan 0.000 0.633 13 N N 0.261 119.060 118.700 0.166 0.000 2.314 13 N HA 0.089 4.829 4.740 0.000 0.000 0.200 13 N C 1.551 177.103 175.510 0.069 0.000 1.135 13 N CA 0.133 53.243 53.050 0.101 0.000 0.835 13 N CB 0.262 38.788 38.487 0.066 0.000 0.989 13 N HN 0.180 nan 8.380 nan 0.000 0.478 14 R N 0.701 121.242 120.500 0.070 0.000 2.005 14 R HA 0.159 4.499 4.340 0.000 0.000 0.213 14 R C 0.790 177.128 176.300 0.063 0.000 1.308 14 R CA 0.666 56.797 56.100 0.053 0.000 1.022 14 R CB -0.164 30.159 30.300 0.039 0.000 0.883 14 R HN 0.185 nan 8.270 nan 0.000 0.470 15 S N 0.444 116.191 115.700 0.079 0.000 2.722 15 S HA 0.578 5.048 4.470 0.000 0.000 0.292 15 S C -2.444 172.214 174.600 0.097 0.000 1.135 15 S CA -1.448 56.800 58.200 0.080 0.000 1.003 15 S CB 1.440 64.688 63.200 0.080 0.000 1.067 15 S HN 0.069 nan 8.310 nan 0.000 0.546 16 P HA 0.138 nan 4.420 nan 0.000 0.270 16 P C -0.095 177.276 177.300 0.118 0.000 1.223 16 P CA -0.393 62.758 63.100 0.086 0.000 0.785 16 P CB 0.249 31.987 31.700 0.063 0.000 0.923 17 M N 1.534 121.209 119.600 0.124 0.000 2.240 17 M HA 0.046 4.526 4.480 0.000 0.000 0.317 17 M C -0.092 176.317 176.300 0.182 0.000 1.087 17 M CA -0.254 55.151 55.300 0.175 0.000 1.176 17 M CB 0.109 32.807 32.600 0.163 0.000 1.439 17 M HN 0.315 nan 8.290 nan 0.000 0.452 18 Y N 5.619 125.984 120.300 0.107 0.000 2.632 18 Y HA 0.137 4.687 4.550 0.000 0.000 0.329 18 Y C -1.910 173.993 175.900 0.006 0.000 1.174 18 Y CA -1.362 56.755 58.100 0.028 0.000 1.469 18 Y CB 0.330 38.789 38.460 -0.002 0.000 1.242 18 Y HN 0.461 nan 8.280 nan 0.000 0.540 19 P HA 0.237 nan 4.420 nan 0.000 0.255 19 P C -0.124 176.870 177.300 -0.511 0.000 1.248 19 P CA 0.998 63.883 63.100 -0.359 0.000 0.807 19 P CB 0.134 31.685 31.700 -0.248 0.000 1.150 20 G N 0.913 108.913 108.800 -1.332 0.000 2.663 20 G HA2 -0.064 3.897 3.960 0.000 0.000 0.686 20 G HA3 -0.064 3.897 3.960 0.000 0.000 0.686 20 G C -3.150 171.216 174.900 -0.890 0.000 1.246 20 G CA -0.899 43.536 45.100 -1.108 0.000 0.795 20 G HN -0.015 nan 8.290 nan 0.000 0.627 21 P HA 0.455 nan 4.420 nan 0.000 0.272 21 P C 0.342 177.575 177.300 -0.111 0.000 1.240 21 P CA 0.730 63.651 63.100 -0.299 0.000 0.791 21 P CB 1.104 32.584 31.700 -0.368 0.000 0.978 22 T N -3.575 110.959 114.554 -0.033 0.000 2.841 22 T HA 0.295 4.646 4.350 0.000 0.000 0.296 22 T C 1.010 175.732 174.700 0.036 0.000 1.166 22 T CA -0.899 61.226 62.100 0.042 0.000 1.007 22 T CB 1.740 70.613 68.868 0.008 0.000 1.253 22 T HN 0.347 nan 8.240 nan 0.000 0.511 23 K N 0.126 120.554 120.400 0.047 0.000 2.074 23 K HA -0.213 4.107 4.320 0.000 0.000 0.209 23 K C 1.220 177.789 176.600 -0.051 0.000 1.048 23 K CA 2.264 58.548 56.287 -0.005 0.000 0.926 23 K CB -0.315 32.149 32.500 -0.060 0.000 0.713 23 K HN 0.585 nan 8.250 nan 0.000 0.444 24 D N 0.663 121.040 120.400 -0.039 0.000 2.123 24 D HA -0.081 4.559 4.640 0.000 0.000 0.200 24 D C 0.012 176.296 176.300 -0.026 0.000 0.976 24 D CA 1.062 55.038 54.000 -0.041 0.000 0.831 24 D CB 0.040 40.822 40.800 -0.030 0.000 0.974 24 D HN 0.230 nan 8.370 nan 0.000 0.469 25 D N 1.156 121.548 120.400 -0.014 0.000 2.483 25 D HA 0.243 4.883 4.640 0.000 0.000 0.281 25 D C -2.385 173.912 176.300 -0.006 0.000 1.174 25 D CA -1.334 52.665 54.000 -0.003 0.000 0.938 25 D CB 1.630 42.439 40.800 0.015 0.000 1.002 25 D HN 0.075 nan 8.370 nan 0.000 0.501 26 P HA 0.309 nan 4.420 nan 0.000 0.274 26 P C -0.572 176.716 177.300 -0.018 0.000 1.256 26 P CA -0.762 62.333 63.100 -0.009 0.000 0.795 26 P CB 1.007 32.715 31.700 0.013 0.000 1.038 27 L N -0.183 121.023 121.223 -0.027 0.000 2.472 27 L HA 0.542 4.882 4.340 0.000 0.000 0.260 27 L C -1.199 175.687 176.870 0.026 0.000 0.963 27 L CA -0.037 54.789 54.840 -0.022 0.000 0.829 27 L CB 1.988 43.983 42.059 -0.105 0.000 1.348 27 L HN 0.229 nan 8.230 nan 0.000 0.408 28 T N 3.732 118.327 114.554 0.068 0.000 2.786 28 T HA 0.642 4.992 4.350 0.000 0.000 0.283 28 T C -0.795 173.996 174.700 0.153 0.000 0.992 28 T CA -0.360 61.793 62.100 0.089 0.000 0.954 28 T CB 1.334 70.240 68.868 0.063 0.000 0.934 28 T HN 0.361 nan 8.240 nan 0.000 0.440 29 V N 3.880 123.887 119.914 0.155 0.000 2.427 29 V HA 0.460 4.580 4.120 0.000 0.000 0.286 29 V C 0.331 176.511 176.094 0.142 0.000 1.034 29 V CA -0.656 61.769 62.300 0.209 0.000 0.893 29 V CB 1.763 33.698 31.823 0.186 0.000 0.982 29 V HN 0.935 nan 8.190 nan 0.000 0.452 30 T N 6.493 121.130 114.554 0.139 0.000 2.770 30 T HA 0.544 4.894 4.350 0.000 0.000 0.297 30 T C -0.428 174.284 174.700 0.020 0.000 0.997 30 T CA -0.353 61.786 62.100 0.065 0.000 0.949 30 T CB 0.821 69.714 68.868 0.041 0.000 0.941 30 T HN 0.185 nan 8.240 nan 0.000 0.457 31 L N 2.911 124.124 121.223 -0.017 0.000 2.357 31 L HA 0.804 5.144 4.340 0.000 0.000 0.273 31 L C 0.737 177.509 176.870 -0.164 0.000 1.080 31 L CA 0.117 54.876 54.840 -0.136 0.000 0.803 31 L CB 1.267 43.260 42.059 -0.112 0.000 1.174 31 L HN 0.838 nan 8.230 nan 0.000 0.443 32 G N 1.826 110.417 108.800 -0.350 0.000 2.760 32 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 32 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 32 G C -1.733 172.862 174.900 -0.509 0.000 1.427 32 G CA -0.333 44.627 45.100 -0.233 0.000 1.109 32 G HN 0.156 nan 8.290 nan 0.000 0.553 33 F N 0.894 120.738 119.950 -0.178 0.000 2.443 33 F HA 0.611 5.138 4.527 0.000 0.000 0.335 33 F C 0.620 176.363 175.800 -0.096 0.000 1.104 33 F CA -0.572 57.306 58.000 -0.204 0.000 1.013 33 F CB 2.896 41.675 39.000 -0.368 0.000 1.136 33 F HN 0.231 nan 8.300 nan 0.000 0.470 34 T N 4.698 119.323 114.554 0.119 0.000 2.842 34 T HA 0.326 4.676 4.350 0.000 0.000 0.308 34 T C -0.828 173.984 174.700 0.187 0.000 1.041 34 T CA -0.420 61.750 62.100 0.116 0.000 0.964 34 T CB 0.651 69.558 68.868 0.065 0.000 0.972 34 T HN 0.306 nan 8.240 nan 0.000 0.460 35 L N 3.993 125.335 121.223 0.198 0.000 2.313 35 L HA 0.336 4.676 4.340 0.000 0.000 0.282 35 L C 1.156 178.207 176.870 0.302 0.000 1.092 35 L CA 0.517 55.517 54.840 0.267 0.000 0.831 35 L CB 0.679 42.884 42.059 0.243 0.000 1.159 35 L HN 0.640 nan 8.230 nan 0.000 0.442 36 Q N 1.830 121.722 119.800 0.152 0.000 2.304 36 Q HA 0.141 4.481 4.340 0.000 0.000 0.204 36 Q C -0.431 175.328 176.000 -0.402 0.000 0.936 36 Q CA 0.596 56.375 55.803 -0.040 0.000 0.878 36 Q CB 0.697 29.404 28.738 -0.052 0.000 0.983 36 Q HN 0.722 nan 8.270 nan 0.000 0.516 37 D N -1.023 119.218 120.400 -0.264 0.000 2.836 37 D HA 0.256 4.896 4.640 0.000 0.000 0.215 37 D C -1.547 174.742 176.300 -0.019 0.000 1.255 37 D CA -0.395 53.398 54.000 -0.345 0.000 0.822 37 D CB 1.455 42.147 40.800 -0.179 0.000 1.656 37 D HN -0.039 nan 8.370 nan 0.000 0.511 38 I N 4.104 124.728 120.570 0.089 0.000 2.291 38 I HA 0.141 4.311 4.170 0.000 0.000 0.292 38 I C 1.293 177.459 176.117 0.081 0.000 1.064 38 I CA -0.499 60.815 61.300 0.023 0.000 1.269 38 I CB 1.402 39.301 38.000 -0.169 0.000 1.418 38 I HN 0.285 nan 8.210 nan 0.000 0.485 39 V N 5.336 125.280 119.914 0.050 0.000 2.379 39 V HA -0.018 4.102 4.120 0.000 0.000 0.243 39 V C 0.771 176.942 176.094 0.129 0.000 1.035 39 V CA 1.239 63.595 62.300 0.093 0.000 1.035 39 V CB -0.276 31.574 31.823 0.045 0.000 0.673 39 V HN 0.720 nan 8.190 nan 0.000 0.457 40 K N -0.443 119.988 120.400 0.053 0.000 2.502 40 K HA 0.626 4.946 4.320 0.000 0.000 0.257 40 K C -2.076 174.508 176.600 -0.027 0.000 0.938 40 K CA -0.465 55.861 56.287 0.066 0.000 0.819 40 K CB 2.818 35.348 32.500 0.049 0.000 1.333 40 K HN -0.092 nan 8.250 nan 0.000 0.434 41 V N 2.939 122.869 119.914 0.027 0.000 2.525 41 V HA 0.236 4.356 4.120 0.000 0.000 0.299 41 V C -1.403 174.710 176.094 0.033 0.000 1.034 41 V CA -0.716 61.574 62.300 -0.017 0.000 0.863 41 V CB 1.695 33.507 31.823 -0.019 0.000 0.999 41 V HN 0.817 nan 8.190 nan 0.000 0.423 42 D N 3.101 123.497 120.400 -0.007 0.000 2.485 42 D HA 0.187 4.827 4.640 0.000 0.000 0.229 42 D C 1.256 177.553 176.300 -0.005 0.000 1.101 42 D CA -0.005 53.997 54.000 0.002 0.000 0.906 42 D CB 1.626 42.420 40.800 -0.010 0.000 1.019 42 D HN 0.563 nan 8.370 nan 0.000 0.516 43 S N 1.275 116.982 115.700 0.012 0.000 2.547 43 S HA -0.141 4.329 4.470 0.000 0.000 0.235 43 S C 1.613 176.212 174.600 -0.001 0.000 0.980 43 S CA 0.819 59.022 58.200 0.005 0.000 0.941 43 S CB -0.174 63.037 63.200 0.019 0.000 0.763 43 S HN 0.321 nan 8.310 nan 0.000 0.532 44 S N 0.876 116.576 115.700 -0.001 0.000 2.524 44 S HA 0.052 4.522 4.470 0.000 0.000 0.216 44 S C 1.488 176.083 174.600 -0.008 0.000 0.987 44 S CA 0.581 58.779 58.200 -0.002 0.000 0.909 44 S CB -0.335 62.866 63.200 0.002 0.000 0.781 44 S HN 0.740 nan 8.310 nan 0.000 0.521 45 T N -2.367 112.178 114.554 -0.015 0.000 3.041 45 T HA 0.285 4.635 4.350 0.000 0.000 0.276 45 T C 0.171 174.850 174.700 -0.034 0.000 0.948 45 T CA -0.042 62.046 62.100 -0.020 0.000 0.885 45 T CB -0.347 68.510 68.868 -0.019 0.000 1.175 45 T HN 0.222 nan 8.240 nan 0.000 0.529 46 N N 2.029 120.704 118.700 -0.042 0.000 2.735 46 N HA -0.130 4.610 4.740 0.000 0.000 0.248 46 N C -0.799 174.644 175.510 -0.111 0.000 1.083 46 N CA 0.893 53.904 53.050 -0.066 0.000 0.703 46 N CB -1.326 37.130 38.487 -0.051 0.000 1.005 46 N HN 0.753 nan 8.380 nan 0.000 0.550 47 E N -0.022 120.114 120.200 -0.108 0.000 2.266 47 E HA 0.556 4.906 4.350 0.000 0.000 0.277 47 E C -0.161 176.314 176.600 -0.209 0.000 1.018 47 E CA -0.548 55.761 56.400 -0.152 0.000 0.840 47 E CB 1.939 31.591 29.700 -0.080 0.000 1.082 47 E HN -0.066 nan 8.360 nan 0.000 0.395 48 V N 2.785 122.471 119.914 -0.380 0.000 2.789 48 V HA 0.194 4.314 4.120 0.000 0.000 0.311 48 V C -1.201 174.782 176.094 -0.184 0.000 1.073 48 V CA -0.901 61.188 62.300 -0.351 0.000 0.921 48 V CB 2.287 33.802 31.823 -0.513 0.000 1.009 48 V HN 0.641 nan 8.190 nan 0.000 0.426 49 D N 4.353 124.728 120.400 -0.041 0.000 2.303 49 D HA 0.608 5.248 4.640 0.000 0.000 0.236 49 D C -0.553 175.820 176.300 0.123 0.000 1.068 49 D CA -0.076 53.971 54.000 0.078 0.000 0.830 49 D CB 1.394 42.216 40.800 0.037 0.000 1.109 49 D HN 0.282 nan 8.370 nan 0.000 0.496 50 L N 1.541 122.910 121.223 0.243 0.000 2.331 50 L HA 0.651 4.991 4.340 0.000 0.000 0.275 50 L C -0.483 176.471 176.870 0.140 0.000 1.022 50 L CA -1.236 53.740 54.840 0.227 0.000 0.812 50 L CB 1.760 44.028 42.059 0.347 0.000 1.257 50 L HN 0.043 nan 8.230 nan 0.000 0.435 51 V N 2.791 122.755 119.914 0.083 0.000 2.376 51 V HA 0.432 4.552 4.120 0.000 0.000 0.287 51 V C -1.077 175.032 176.094 0.025 0.000 1.015 51 V CA -0.503 61.764 62.300 -0.056 0.000 0.834 51 V CB 1.104 32.879 31.823 -0.081 0.000 1.001 51 V HN 0.628 nan 8.190 nan 0.000 0.428 52 Y N 2.448 122.761 120.300 0.021 0.000 2.588 52 Y HA 0.799 5.349 4.550 0.000 0.000 0.343 52 Y C -0.388 175.509 175.900 -0.004 0.000 1.065 52 Y CA -1.607 56.512 58.100 0.032 0.000 1.038 52 Y CB 0.808 39.320 38.460 0.086 0.000 1.297 52 Y HN 0.383 nan 8.280 nan 0.000 0.467 53 C N 2.030 121.426 119.300 0.161 0.000 2.388 53 C HA 0.503 4.963 4.460 0.000 0.000 0.362 53 C C 0.034 175.088 174.990 0.106 0.000 1.266 53 C CA -0.473 58.570 59.018 0.042 0.000 2.028 53 C CB 0.245 27.964 27.740 -0.035 0.000 2.440 53 C HN 0.873 nan 8.230 nan 0.000 0.547 54 E N 2.467 122.650 120.200 -0.029 0.000 2.114 54 E HA 0.207 4.557 4.350 0.000 0.000 0.266 54 E C -0.714 175.684 176.600 -0.337 0.000 0.896 54 E CA -0.148 56.067 56.400 -0.308 0.000 0.750 54 E CB 0.712 30.269 29.700 -0.239 0.000 1.121 54 E HN 0.771 nan 8.360 nan 0.000 0.413 55 Q N 4.123 123.707 119.800 -0.361 0.000 2.314 55 Q HA 0.143 4.483 4.340 0.000 0.000 0.257 55 Q C -0.937 174.961 176.000 -0.170 0.000 0.975 55 Q CA -0.206 55.461 55.803 -0.227 0.000 0.933 55 Q CB 0.930 29.563 28.738 -0.174 0.000 1.195 55 Q HN 0.555 nan 8.270 nan 0.000 0.426 56 Q N 3.409 123.193 119.800 -0.028 0.000 2.312 56 Q HA 0.546 4.886 4.340 0.000 0.000 0.263 56 Q C -1.081 175.041 176.000 0.203 0.000 0.995 56 Q CA -0.642 55.257 55.803 0.160 0.000 0.853 56 Q CB 2.559 31.524 28.738 0.380 0.000 1.300 56 Q HN 0.467 nan 8.270 nan 0.000 0.448 57 R N 2.198 122.840 120.500 0.236 0.000 2.564 57 R HA 0.544 4.884 4.340 0.000 0.000 0.284 57 R C -2.042 174.431 176.300 0.289 0.000 1.031 57 R CA -0.442 55.712 56.100 0.090 0.000 0.904 57 R CB 1.281 31.560 30.300 -0.035 0.000 1.199 57 R HN 0.741 nan 8.270 nan 0.000 0.443 58 W N 2.407 123.733 121.300 0.043 0.000 3.047 58 W HA 0.573 5.233 4.660 0.000 0.000 0.341 58 W C -1.799 174.715 176.519 -0.007 0.000 1.225 58 W CA -1.142 56.227 57.345 0.039 0.000 1.150 58 W CB 0.982 30.514 29.460 0.121 0.000 1.470 58 W HN 0.429 nan 8.180 nan 0.000 0.578 59 K N 2.196 122.665 120.400 0.115 0.000 2.507 59 K HA 0.573 4.893 4.320 0.000 0.000 0.252 59 K C -1.777 174.826 176.600 0.005 0.000 0.943 59 K CA -0.582 55.686 56.287 -0.032 0.000 0.808 59 K CB 1.317 33.776 32.500 -0.069 0.000 1.142 59 K HN 0.771 nan 8.250 nan 0.000 0.426 60 L N 4.359 125.558 121.223 -0.039 0.000 2.307 60 L HA 0.291 4.631 4.340 0.000 0.000 0.284 60 L C 1.004 177.821 176.870 -0.089 0.000 1.023 60 L CA -0.937 53.823 54.840 -0.133 0.000 0.810 60 L CB 1.469 43.410 42.059 -0.197 0.000 1.231 60 L HN 0.743 nan 8.230 nan 0.000 0.423 61 N N 0.863 119.512 118.700 -0.085 0.000 2.166 61 N HA -0.156 4.584 4.740 0.000 0.000 0.186 61 N C 1.825 177.336 175.510 0.003 0.000 1.019 61 N CA 1.570 54.600 53.050 -0.032 0.000 0.856 61 N CB 0.016 38.493 38.487 -0.016 0.000 0.993 61 N HN 0.721 nan 8.380 nan 0.000 0.426 62 S N -0.163 115.535 115.700 -0.004 0.000 2.584 62 S HA 0.000 4.470 4.470 0.000 0.000 0.240 62 S C 1.447 176.101 174.600 0.089 0.000 0.975 62 S CA 0.491 58.723 58.200 0.053 0.000 0.949 62 S CB -0.272 62.975 63.200 0.079 0.000 0.761 62 S HN 0.278 nan 8.310 nan 0.000 0.536 63 L N 0.124 121.400 121.223 0.089 0.000 2.808 63 L HA 0.421 4.761 4.340 0.000 0.000 0.246 63 L C 0.447 177.467 176.870 0.250 0.000 1.153 63 L CA -0.215 54.730 54.840 0.175 0.000 0.956 63 L CB 0.029 42.193 42.059 0.174 0.000 1.270 63 L HN 0.302 nan 8.230 nan 0.000 0.528 64 M N 0.239 119.929 119.600 0.149 0.000 2.228 64 M HA 0.237 4.717 4.480 0.000 0.000 0.326 64 M C -0.704 175.773 176.300 0.294 0.000 1.122 64 M CA 0.228 55.588 55.300 0.100 0.000 1.161 64 M CB 0.795 33.408 32.600 0.021 0.000 1.437 64 M HN 0.133 nan 8.290 nan 0.000 0.465 65 W N 0.531 121.871 121.300 0.066 0.000 3.153 65 W HA 0.444 5.104 4.660 0.000 0.000 0.316 65 W C -2.129 174.473 176.519 0.139 0.000 1.255 65 W CA -0.991 56.408 57.345 0.090 0.000 1.192 65 W CB 0.426 29.875 29.460 -0.018 0.000 1.400 65 W HN 0.439 nan 8.180 nan 0.000 0.568 66 D N 2.867 123.489 120.400 0.371 0.000 2.313 66 D HA 0.363 5.003 4.640 0.000 0.000 0.239 66 D C -1.510 174.995 176.300 0.341 0.000 1.142 66 D CA -2.458 51.658 54.000 0.193 0.000 0.847 66 D CB 2.060 42.946 40.800 0.142 0.000 1.082 66 D HN 0.091 nan 8.370 nan 0.000 0.480 67 P HA -0.117 nan 4.420 nan 0.000 0.218 67 P C 0.872 178.272 177.300 0.166 0.000 1.146 67 P CA 0.789 64.011 63.100 0.204 0.000 0.813 67 P CB 0.333 31.980 31.700 -0.089 0.000 0.778 68 N N -0.432 118.316 118.700 0.080 0.000 2.244 68 N HA -0.124 4.616 4.740 0.000 0.000 0.183 68 N C 1.438 176.959 175.510 0.019 0.000 1.016 68 N CA 1.027 54.099 53.050 0.037 0.000 0.866 68 N CB -0.439 38.052 38.487 0.006 0.000 0.980 68 N HN 0.362 nan 8.380 nan 0.000 0.430 69 E N -0.849 119.368 120.200 0.027 0.000 2.427 69 E HA -0.049 4.301 4.350 0.000 0.000 0.196 69 E C -0.150 176.211 176.600 -0.398 0.000 1.028 69 E CA 0.471 56.763 56.400 -0.179 0.000 0.864 69 E CB 0.163 29.733 29.700 -0.216 0.000 0.813 69 E HN 0.430 nan 8.360 nan 0.000 0.514 70 Y N -0.415 119.919 120.300 0.056 0.000 2.577 70 Y HA 0.295 4.845 4.550 -0.000 0.000 0.307 70 Y C 0.659 176.571 175.900 0.019 0.000 0.940 70 Y CA -0.320 57.782 58.100 0.004 0.000 1.132 70 Y CB 1.316 39.738 38.460 -0.063 0.000 1.184 70 Y HN -0.007 nan 8.280 nan 0.000 0.611 71 G N 1.446 110.306 108.800 0.099 0.000 2.295 71 G HA2 -0.357 3.603 3.960 0.000 0.000 0.287 71 G HA3 -0.357 3.603 3.960 0.000 0.000 0.287 71 G C 0.385 175.340 174.900 0.092 0.000 1.055 71 G CA 0.448 45.591 45.100 0.072 0.000 0.922 71 G HN 0.598 nan 8.290 nan 0.000 0.503 72 N N -2.038 116.721 118.700 0.099 0.000 2.708 72 N HA -0.190 4.550 4.740 0.000 0.000 0.251 72 N C 0.632 176.211 175.510 0.116 0.000 1.123 72 N CA 1.599 54.695 53.050 0.078 0.000 0.739 72 N CB -1.075 37.438 38.487 0.042 0.000 1.113 72 N HN 0.789 nan 8.380 nan 0.000 0.561 73 I N 1.090 121.783 120.570 0.206 0.000 2.471 73 I HA 0.008 4.178 4.170 0.000 0.000 0.286 73 I C 1.927 178.275 176.117 0.386 0.000 1.079 73 I CA 0.335 61.800 61.300 0.274 0.000 1.398 73 I CB 1.050 39.215 38.000 0.276 0.000 1.403 73 I HN 0.150 nan 8.210 nan 0.000 0.530 74 T N 0.452 115.185 114.554 0.299 0.000 3.023 74 T HA 0.165 4.515 4.350 0.000 0.000 0.249 74 T C -0.067 174.876 174.700 0.406 0.000 1.050 74 T CA 0.064 62.328 62.100 0.274 0.000 1.088 74 T CB -0.001 68.968 68.868 0.169 0.000 0.946 74 T HN 0.717 nan 8.240 nan 0.000 0.480 75 D N 0.516 121.177 120.400 0.435 0.000 2.685 75 D HA 0.493 5.133 4.640 0.000 0.000 0.236 75 D C -0.984 175.535 176.300 0.366 0.000 1.233 75 D CA -1.089 53.149 54.000 0.396 0.000 0.760 75 D CB 0.470 41.346 40.800 0.127 0.000 1.410 75 D HN 0.314 nan 8.370 nan 0.000 0.439 76 F N -1.942 118.116 119.950 0.181 0.000 2.640 76 F HA 0.829 5.356 4.527 0.000 0.000 0.324 76 F C -0.481 175.367 175.800 0.081 0.000 1.077 76 F CA -1.262 56.788 58.000 0.083 0.000 0.965 76 F CB 1.249 40.252 39.000 0.005 0.000 1.351 76 F HN 0.099 nan 8.300 nan 0.000 0.487 77 R N 0.741 121.361 120.500 0.200 0.000 2.486 77 R HA 0.740 5.080 4.340 0.000 0.000 0.286 77 R C -0.711 175.748 176.300 0.265 0.000 0.999 77 R CA -0.632 55.534 56.100 0.111 0.000 0.993 77 R CB 1.298 31.655 30.300 0.095 0.000 1.084 77 R HN 0.957 nan 8.270 nan 0.000 0.487 78 T N -0.820 113.841 114.554 0.179 0.000 2.802 78 T HA 0.171 4.521 4.350 0.000 0.000 0.311 78 T C -0.934 173.819 174.700 0.089 0.000 1.405 78 T CA -0.441 61.788 62.100 0.216 0.000 1.016 78 T CB 1.495 70.617 68.868 0.424 0.000 1.352 78 T HN 0.529 nan 8.240 nan 0.000 0.498 79 S N 1.205 116.931 115.700 0.044 0.000 2.549 79 S HA 0.414 4.884 4.470 0.000 0.000 0.283 79 S C 1.653 176.209 174.600 -0.074 0.000 1.320 79 S CA 0.240 58.437 58.200 -0.006 0.000 1.058 79 S CB 0.366 63.554 63.200 -0.021 0.000 0.882 79 S HN 0.925 nan 8.310 nan 0.000 0.498 80 A N 4.260 127.010 122.820 -0.117 0.000 2.131 80 A HA 0.107 4.427 4.320 0.000 0.000 0.220 80 A C 2.095 179.557 177.584 -0.203 0.000 1.158 80 A CA 1.614 53.481 52.037 -0.283 0.000 0.665 80 A CB -0.883 17.806 19.000 -0.518 0.000 0.795 80 A HN 1.171 nan 8.150 nan 0.000 0.460 81 A N -0.683 122.056 122.820 -0.134 0.000 2.178 81 A HA 0.075 4.395 4.320 0.000 0.000 0.211 81 A C 1.317 178.818 177.584 -0.139 0.000 1.157 81 A CA 1.033 53.002 52.037 -0.113 0.000 0.780 81 A CB -0.147 18.807 19.000 -0.077 0.000 0.828 81 A HN 0.364 nan 8.150 nan 0.000 0.476 82 D N -0.015 120.264 120.400 -0.201 0.000 2.347 82 D HA 0.122 4.762 4.640 0.000 0.000 0.215 82 D C 0.777 176.826 176.300 -0.419 0.000 0.976 82 D CA 0.789 54.554 54.000 -0.390 0.000 0.884 82 D CB 0.071 40.531 40.800 -0.568 0.000 0.915 82 D HN 0.732 nan 8.370 nan 0.000 0.526 83 I N -5.023 115.447 120.570 -0.167 0.000 3.174 83 I HA 0.490 4.660 4.170 0.000 0.000 0.313 83 I C -0.982 175.223 176.117 0.146 0.000 1.155 83 I CA -1.533 59.789 61.300 0.038 0.000 0.977 83 I CB 1.832 39.923 38.000 0.151 0.000 1.248 83 I HN -0.228 nan 8.210 nan 0.000 0.453 84 W N 3.383 124.757 121.300 0.123 0.000 2.190 84 W HA 0.589 5.249 4.660 0.000 0.000 0.330 84 W C -0.625 175.888 176.519 -0.010 0.000 1.299 84 W CA 0.633 58.033 57.345 0.092 0.000 1.215 84 W CB 1.051 30.657 29.460 0.243 0.000 1.147 84 W HN 0.754 nan 8.180 nan 0.000 0.563 85 T N 3.978 117.881 114.554 -1.084 0.000 2.912 85 T HA 0.510 4.860 4.350 0.000 0.000 0.299 85 T C -2.773 170.758 174.700 -1.948 0.000 1.052 85 T CA -2.217 59.098 62.100 -1.308 0.000 0.996 85 T CB 1.555 70.039 68.868 -0.640 0.000 1.070 85 T HN 0.193 nan 8.240 nan 0.000 0.465 86 P HA 0.224 nan 4.420 nan 0.000 0.276 86 P C 0.055 177.120 177.300 -0.391 0.000 1.230 86 P CA -0.329 62.220 63.100 -0.919 0.000 0.776 86 P CB 0.403 31.826 31.700 -0.462 0.000 0.888 87 D N 3.341 123.672 120.400 -0.115 0.000 3.008 87 D HA -0.002 4.638 4.640 0.000 0.000 0.242 87 D C 0.024 176.426 176.300 0.170 0.000 1.222 87 D CA -0.049 53.982 54.000 0.051 0.000 0.883 87 D CB -0.497 40.406 40.800 0.173 0.000 1.110 87 D HN 0.095 nan 8.370 nan 0.000 0.455 88 I N 1.205 121.853 120.570 0.129 0.000 2.587 88 I HA 0.082 4.252 4.170 0.000 0.000 0.284 88 I C 0.600 176.882 176.117 0.276 0.000 1.134 88 I CA 0.411 61.842 61.300 0.218 0.000 1.410 88 I CB 0.117 38.220 38.000 0.171 0.000 1.392 88 I HN 0.007 nan 8.210 nan 0.000 0.545 89 T N 5.061 119.829 114.554 0.357 0.000 2.909 89 T HA 0.632 4.982 4.350 0.000 0.000 0.299 89 T C -0.232 174.619 174.700 0.251 0.000 1.073 89 T CA -0.572 61.726 62.100 0.331 0.000 0.999 89 T CB 2.164 71.245 68.868 0.354 0.000 1.098 89 T HN 0.670 nan 8.240 nan 0.000 0.477 90 A N 1.534 124.402 122.820 0.081 0.000 2.331 90 A HA 0.590 4.910 4.320 0.000 0.000 0.283 90 A C 0.152 177.805 177.584 0.116 0.000 1.142 90 A CA -0.273 51.578 52.037 -0.309 0.000 0.812 90 A CB 0.119 18.846 19.000 -0.455 0.000 1.074 90 A HN 0.870 nan 8.150 nan 0.000 0.497 91 Y N 1.483 121.712 120.300 -0.120 0.000 2.231 91 Y HA -0.055 4.495 4.550 0.000 0.000 0.294 91 Y C 2.385 178.309 175.900 0.040 0.000 1.120 91 Y CA 1.304 59.443 58.100 0.065 0.000 1.141 91 Y CB -0.851 37.643 38.460 0.056 0.000 1.022 91 Y HN 0.667 nan 8.280 nan 0.000 0.523 92 S N 0.337 116.123 115.700 0.143 0.000 2.763 92 S HA 0.097 4.567 4.470 0.000 0.000 0.237 92 S C 0.567 175.242 174.600 0.127 0.000 0.966 92 S CA -0.295 57.981 58.200 0.127 0.000 1.017 92 S CB -1.159 62.124 63.200 0.139 0.000 0.780 92 S HN 0.269 nan 8.310 nan 0.000 0.476 93 S N 1.569 117.325 115.700 0.093 0.000 2.572 93 S HA 0.276 4.746 4.470 0.000 0.000 0.279 93 S C 0.958 175.601 174.600 0.070 0.000 1.341 93 S CA 0.056 58.312 58.200 0.093 0.000 1.043 93 S CB 0.846 64.078 63.200 0.053 0.000 0.887 93 S HN 0.557 nan 8.310 nan 0.000 0.516 94 T N -1.047 113.546 114.554 0.064 0.000 3.043 94 T HA 0.400 4.750 4.350 0.000 0.000 0.272 94 T C 0.280 174.992 174.700 0.020 0.000 0.990 94 T CA -0.529 61.590 62.100 0.033 0.000 0.897 94 T CB -0.103 68.776 68.868 0.019 0.000 1.111 94 T HN 0.668 nan 8.240 nan 0.000 0.529 95 R N 1.014 121.530 120.500 0.026 0.000 2.643 95 R HA 0.510 4.850 4.340 0.000 0.000 0.269 95 R C -3.202 173.106 176.300 0.013 0.000 1.037 95 R CA -1.888 54.221 56.100 0.014 0.000 0.894 95 R CB 1.494 31.804 30.300 0.016 0.000 1.238 95 R HN 0.025 nan 8.270 nan 0.000 0.459 96 P HA -0.065 nan 4.420 nan 0.000 0.262 96 P C -0.348 176.955 177.300 0.005 0.000 1.199 96 P CA -0.162 62.932 63.100 -0.011 0.000 0.763 96 P CB 0.468 32.156 31.700 -0.019 0.000 0.790 97 V N 4.658 124.581 119.914 0.016 0.000 2.617 97 V HA -0.049 4.071 4.120 0.000 0.000 0.304 97 V C -0.002 176.093 176.094 0.002 0.000 1.040 97 V CA 0.346 62.664 62.300 0.029 0.000 1.149 97 V CB -0.075 31.786 31.823 0.063 0.000 0.914 97 V HN 0.441 nan 8.190 nan 0.000 0.487 98 Q N 5.095 124.886 119.800 -0.015 0.000 2.256 98 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 98 Q C -0.684 175.285 176.000 -0.051 0.000 0.916 98 Q CA -0.710 55.076 55.803 -0.029 0.000 0.932 98 Q CB 2.015 30.734 28.738 -0.032 0.000 1.207 98 Q HN 0.722 nan 8.270 nan 0.000 0.426 99 V N 3.945 123.835 119.914 -0.039 0.000 2.461 99 V HA 0.028 4.148 4.120 0.000 0.000 0.275 99 V C 0.426 176.485 176.094 -0.059 0.000 1.047 99 V CA -0.121 62.149 62.300 -0.049 0.000 0.955 99 V CB 1.151 32.964 31.823 -0.017 0.000 0.988 99 V HN 0.718 nan 8.190 nan 0.000 0.471 100 L N 3.952 125.123 121.223 -0.086 0.000 2.638 100 L HA 0.266 4.606 4.340 0.000 0.000 0.232 100 L C 1.066 177.893 176.870 -0.071 0.000 1.099 100 L CA 0.810 55.600 54.840 -0.083 0.000 0.883 100 L CB 0.091 42.084 42.059 -0.111 0.000 1.136 100 L HN 0.843 nan 8.230 nan 0.000 0.492 101 S N -1.958 113.699 115.700 -0.071 0.000 2.709 101 S HA 0.799 5.269 4.470 0.000 0.000 0.302 101 S C -2.765 171.821 174.600 -0.024 0.000 1.127 101 S CA -1.291 56.874 58.200 -0.058 0.000 0.905 101 S CB 1.405 64.552 63.200 -0.089 0.000 1.151 101 S HN -0.164 nan 8.310 nan 0.000 0.510 102 P HA 0.231 nan 4.420 nan 0.000 0.269 102 P C -0.673 176.689 177.300 0.102 0.000 1.215 102 P CA -0.210 62.913 63.100 0.039 0.000 0.780 102 P CB 0.230 31.952 31.700 0.037 0.000 0.898 103 Q N 1.988 121.876 119.800 0.147 0.000 3.207 103 Q HA 0.296 4.636 4.340 0.000 0.000 0.335 103 Q C -0.212 175.942 176.000 0.256 0.000 1.374 103 Q CA 0.265 56.237 55.803 0.282 0.000 1.023 103 Q CB -0.410 28.424 28.738 0.159 0.000 1.576 103 Q HN 0.476 nan 8.270 nan 0.000 0.515 104 I N 0.091 120.854 120.570 0.322 0.000 2.545 104 I HA 0.653 4.823 4.170 0.000 0.000 0.292 104 I C -0.280 176.015 176.117 0.297 0.000 1.040 104 I CA -0.999 60.424 61.300 0.206 0.000 1.068 104 I CB 2.056 40.129 38.000 0.123 0.000 1.251 104 I HN 0.141 nan 8.210 nan 0.000 0.424 105 A N 5.257 128.177 122.820 0.165 0.000 2.387 105 A HA 0.910 5.230 4.320 0.000 0.000 0.298 105 A C -1.121 176.460 177.584 -0.004 0.000 1.165 105 A CA -0.590 51.536 52.037 0.147 0.000 0.814 105 A CB 1.875 20.887 19.000 0.019 0.000 1.357 105 A HN 0.395 nan 8.150 nan 0.000 0.443 106 V N 1.132 120.996 119.914 -0.084 0.000 2.380 106 V HA 0.375 4.495 4.120 0.000 0.000 0.286 106 V C -0.572 175.354 176.094 -0.281 0.000 1.015 106 V CA -0.474 61.722 62.300 -0.172 0.000 0.834 106 V CB 1.092 32.848 31.823 -0.111 0.000 1.009 106 V HN 0.609 nan 8.190 nan 0.000 0.428 107 V N 4.400 124.032 119.914 -0.470 0.000 2.465 107 V HA 0.532 4.652 4.120 0.000 0.000 0.279 107 V C 0.502 176.445 176.094 -0.253 0.000 1.045 107 V CA -0.029 62.017 62.300 -0.424 0.000 0.938 107 V CB 1.747 33.243 31.823 -0.546 0.000 0.986 107 V HN 0.926 nan 8.190 nan 0.000 0.467 108 T N 2.909 117.362 114.554 -0.168 0.000 2.932 108 T HA 0.332 4.682 4.350 0.000 0.000 0.289 108 T C 1.148 175.526 174.700 -0.536 0.000 1.039 108 T CA -0.308 61.668 62.100 -0.207 0.000 1.024 108 T CB 1.216 69.924 68.868 -0.265 0.000 1.090 108 T HN 0.890 nan 8.240 nan 0.000 0.496 109 H N 1.465 120.010 119.070 -0.875 0.000 2.456 109 H HA -0.106 4.450 4.556 0.000 0.000 0.296 109 H C 1.081 175.910 175.328 -0.831 0.000 1.079 109 H CA 1.771 56.833 56.048 -1.644 0.000 1.322 109 H CB -0.252 28.650 29.762 -1.433 0.000 1.388 109 H HN 0.645 nan 8.280 nan 0.000 0.538 110 D N 0.239 120.067 120.400 -0.953 0.000 2.378 110 D HA 0.034 4.674 4.640 0.000 0.000 0.227 110 D C 1.604 177.711 176.300 -0.322 0.000 1.012 110 D CA 0.955 54.633 54.000 -0.537 0.000 0.905 110 D CB -0.596 39.905 40.800 -0.498 0.000 0.895 110 D HN 0.648 nan 8.370 nan 0.000 0.532 111 G N -0.009 108.605 108.800 -0.310 0.000 2.157 111 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 111 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 111 G C 0.266 175.056 174.900 -0.184 0.000 0.982 111 G CA 0.303 45.310 45.100 -0.155 0.000 0.650 111 G HN 0.828 nan 8.290 nan 0.000 0.527 112 S N -0.685 114.862 115.700 -0.255 0.000 2.584 112 S HA 0.743 5.213 4.470 0.000 0.000 0.273 112 S C -0.031 174.345 174.600 -0.374 0.000 1.311 112 S CA -0.228 57.797 58.200 -0.293 0.000 1.034 112 S CB 2.627 65.671 63.200 -0.260 0.000 0.939 112 S HN 1.090 nan 8.310 nan 0.000 0.513 113 V N 3.982 123.537 119.914 -0.599 0.000 2.540 113 V HA 0.513 4.633 4.120 0.000 0.000 0.302 113 V C -0.307 175.367 176.094 -0.701 0.000 1.035 113 V CA -0.664 61.192 62.300 -0.741 0.000 0.873 113 V CB 1.523 32.631 31.823 -1.192 0.000 0.992 113 V HN 1.039 nan 8.190 nan 0.000 0.428 114 M N 5.704 125.067 119.600 -0.395 0.000 2.243 114 M HA 0.692 5.172 4.480 0.000 0.000 0.324 114 M C -2.076 174.199 176.300 -0.041 0.000 1.031 114 M CA -0.545 54.623 55.300 -0.221 0.000 0.949 114 M CB 1.522 34.034 32.600 -0.148 0.000 1.615 114 M HN 0.654 nan 8.290 nan 0.000 0.430 115 F N 7.078 126.942 119.950 -0.142 0.000 2.562 115 F HA 0.585 5.112 4.527 -0.000 0.000 0.319 115 F C -1.705 174.089 175.800 -0.010 0.000 1.154 115 F CA -1.065 56.918 58.000 -0.030 0.000 0.931 115 F CB 1.287 40.353 39.000 0.109 0.000 1.198 115 F HN 0.477 nan 8.300 nan 0.000 0.444 116 I N 8.086 128.351 120.570 -0.509 0.000 2.698 116 I HA 0.262 4.432 4.170 0.000 0.000 0.276 116 I C -2.618 173.171 176.117 -0.546 0.000 1.166 116 I CA -1.579 59.451 61.300 -0.449 0.000 1.101 116 I CB 1.013 38.880 38.000 -0.222 0.000 1.305 116 I HN 0.296 nan 8.210 nan 0.000 0.526 117 P HA 0.292 nan 4.420 nan 0.000 0.280 117 P C -0.330 176.809 177.300 -0.269 0.000 1.244 117 P CA -0.075 62.730 63.100 -0.491 0.000 0.784 117 P CB 1.816 33.236 31.700 -0.466 0.000 0.913 118 A N 3.935 126.631 122.820 -0.206 0.000 2.309 118 A HA 0.469 4.789 4.320 0.000 0.000 0.298 118 A C -0.067 177.377 177.584 -0.233 0.000 1.165 118 A CA -0.332 51.587 52.037 -0.197 0.000 0.821 118 A CB 0.454 19.363 19.000 -0.152 0.000 1.102 118 A HN 0.596 nan 8.150 nan 0.000 0.500 119 Q N 0.544 120.109 119.800 -0.392 0.000 2.421 119 Q HA 0.492 4.832 4.340 0.000 0.000 0.280 119 Q C -0.874 174.847 176.000 -0.466 0.000 1.085 119 Q CA -0.779 54.778 55.803 -0.411 0.000 0.807 119 Q CB 2.926 31.408 28.738 -0.425 0.000 1.405 119 Q HN 0.761 nan 8.270 nan 0.000 0.419 120 R N 2.004 122.359 120.500 -0.242 0.000 2.310 120 R HA 0.483 4.823 4.340 0.000 0.000 0.324 120 R C -1.639 174.635 176.300 -0.043 0.000 0.955 120 R CA -0.577 55.436 56.100 -0.146 0.000 0.830 120 R CB 0.776 31.030 30.300 -0.076 0.000 1.154 120 R HN 0.541 nan 8.270 nan 0.000 0.458 121 L N 2.590 123.850 121.223 0.061 0.000 2.334 121 L HA 0.499 4.839 4.340 0.000 0.000 0.276 121 L C -1.127 175.893 176.870 0.250 0.000 1.014 121 L CA 0.042 55.004 54.840 0.203 0.000 0.815 121 L CB 2.365 44.670 42.059 0.410 0.000 1.268 121 L HN 0.496 nan 8.230 nan 0.000 0.428 122 S N 4.748 120.573 115.700 0.208 0.000 2.474 122 S HA 0.722 5.192 4.470 0.000 0.000 0.321 122 S C -0.891 173.856 174.600 0.244 0.000 1.080 122 S CA -0.385 57.927 58.200 0.188 0.000 1.106 122 S CB 0.369 63.613 63.200 0.073 0.000 0.984 122 S HN 0.493 nan 8.310 nan 0.000 0.464 123 F N 0.464 120.423 119.950 0.015 0.000 2.631 123 F HA 0.722 5.249 4.527 0.000 0.000 0.328 123 F C -0.589 175.213 175.800 0.004 0.000 1.067 123 F CA -1.867 56.133 58.000 -0.001 0.000 0.969 123 F CB 0.646 39.631 39.000 -0.024 0.000 1.332 123 F HN 0.275 nan 8.300 nan 0.000 0.490 124 M N 2.758 122.356 119.600 -0.004 0.000 2.227 124 M HA 0.379 4.859 4.480 0.000 0.000 0.349 124 M C -0.789 175.417 176.300 -0.157 0.000 1.443 124 M CA 0.043 55.291 55.300 -0.087 0.000 1.110 124 M CB 0.492 33.103 32.600 0.018 0.000 1.773 124 M HN 0.735 nan 8.290 nan 0.000 0.463 125 c N 3.769 122.224 118.600 -0.242 0.000 2.832 125 c HA 0.284 4.854 4.570 0.000 0.000 0.383 125 c C -1.092 172.935 174.090 -0.104 0.000 1.046 125 c CA -0.891 55.329 56.329 -0.182 0.000 1.242 125 c CB 1.335 43.610 42.510 -0.391 0.000 1.693 125 c HN 0.883 nan 8.230 nan 0.000 0.497 126 D N 6.978 127.352 120.400 -0.044 0.000 2.393 126 D HA 0.311 4.951 4.640 0.000 0.000 0.232 126 D C -1.247 175.029 176.300 -0.039 0.000 1.192 126 D CA -1.687 52.291 54.000 -0.037 0.000 0.882 126 D CB 1.411 42.197 40.800 -0.023 0.000 1.038 126 D HN 0.541 nan 8.370 nan 0.000 0.499 127 P HA 0.028 nan 4.420 nan 0.000 0.255 127 P C -0.028 177.232 177.300 -0.067 0.000 1.301 127 P CA -0.212 62.852 63.100 -0.059 0.000 0.817 127 P CB -0.106 31.590 31.700 -0.007 0.000 1.259 128 T N 1.097 115.622 114.554 -0.048 0.000 2.822 128 T HA 0.278 4.628 4.350 0.000 0.000 0.288 128 T C 1.476 176.141 174.700 -0.058 0.000 0.991 128 T CA 1.705 63.782 62.100 -0.039 0.000 1.176 128 T CB -0.367 68.484 68.868 -0.028 0.000 0.951 128 T HN 0.401 nan 8.240 nan 0.000 0.526 129 G N 2.493 111.263 108.800 -0.050 0.000 2.176 129 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 129 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 129 G C 1.074 175.923 174.900 -0.084 0.000 0.986 129 G CA 0.119 45.183 45.100 -0.059 0.000 0.643 129 G HN 0.697 nan 8.290 nan 0.000 0.522 130 V N 1.886 121.739 119.914 -0.101 0.000 2.688 130 V HA -0.054 4.066 4.120 0.000 0.000 0.256 130 V C 2.177 178.264 176.094 -0.012 0.000 1.084 130 V CA 2.915 65.145 62.300 -0.116 0.000 1.103 130 V CB -0.175 31.608 31.823 -0.066 0.000 0.688 130 V HN 0.672 nan 8.190 nan 0.000 0.480 131 D N -0.391 120.007 120.400 -0.003 0.000 2.328 131 D HA 0.057 4.697 4.640 0.000 0.000 0.221 131 D C 1.047 177.339 176.300 -0.014 0.000 1.072 131 D CA 0.719 54.719 54.000 0.000 0.000 0.850 131 D CB -0.109 40.695 40.800 0.005 0.000 0.922 131 D HN 0.609 nan 8.370 nan 0.000 0.516 132 S N -0.851 114.834 115.700 -0.025 0.000 2.690 132 S HA 0.274 4.744 4.470 0.000 0.000 0.285 132 S C 1.051 175.637 174.600 -0.022 0.000 1.135 132 S CA -0.625 57.561 58.200 -0.024 0.000 1.020 132 S CB 2.136 65.318 63.200 -0.030 0.000 1.159 132 S HN 0.029 nan 8.310 nan 0.000 0.534 133 E N 0.157 120.345 120.200 -0.020 0.000 2.127 133 E HA -0.069 4.281 4.350 0.000 0.000 0.191 133 E C 1.778 178.367 176.600 -0.018 0.000 0.964 133 E CA 0.680 57.071 56.400 -0.015 0.000 0.832 133 E CB -0.154 29.540 29.700 -0.012 0.000 0.790 133 E HN 0.797 nan 8.360 nan 0.000 0.465 134 E N 0.726 120.912 120.200 -0.022 0.000 2.478 134 E HA -0.001 4.349 4.350 0.000 0.000 0.198 134 E C 1.053 177.630 176.600 -0.039 0.000 1.046 134 E CA 0.839 57.224 56.400 -0.024 0.000 0.870 134 E CB -0.095 29.592 29.700 -0.022 0.000 0.818 134 E HN 0.277 nan 8.360 nan 0.000 0.527 135 G N 0.424 109.190 108.800 -0.056 0.000 2.645 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 135 G C -0.576 174.233 174.900 -0.152 0.000 1.322 135 G CA 0.070 45.106 45.100 -0.106 0.000 0.898 135 G HN 0.581 nan 8.290 nan 0.000 0.573 136 V N -0.428 119.318 119.914 -0.279 0.000 2.876 136 V HA 0.822 4.942 4.120 0.000 0.000 0.312 136 V C 0.096 176.053 176.094 -0.228 0.000 1.085 136 V CA 0.334 62.473 62.300 -0.268 0.000 0.945 136 V CB 2.293 33.911 31.823 -0.342 0.000 1.017 136 V HN 1.400 nan 8.190 nan 0.000 0.428 137 T N 4.830 119.340 114.554 -0.074 0.000 2.797 137 T HA 0.601 4.951 4.350 0.000 0.000 0.279 137 T C -0.789 173.969 174.700 0.096 0.000 0.991 137 T CA -0.223 61.901 62.100 0.039 0.000 0.979 137 T CB 1.005 69.894 68.868 0.035 0.000 0.943 137 T HN 0.815 nan 8.240 nan 0.000 0.444 138 c N 2.372 121.099 118.600 0.212 0.000 2.994 138 c HA 0.988 5.558 4.570 0.000 0.000 0.304 138 c C -0.369 173.867 174.090 0.244 0.000 1.273 138 c CA -0.297 56.181 56.329 0.247 0.000 1.537 138 c CB 1.289 44.007 42.510 0.345 0.000 2.001 138 c HN 1.089 nan 8.230 nan 0.000 0.471 139 A N 0.950 123.914 122.820 0.240 0.000 2.587 139 A HA 0.889 5.209 4.320 0.000 0.000 0.293 139 A C -1.563 176.071 177.584 0.084 0.000 1.087 139 A CA -0.456 51.650 52.037 0.114 0.000 0.692 139 A CB 1.644 20.673 19.000 0.048 0.000 1.291 139 A HN 1.640 nan 8.150 nan 0.000 0.407 140 V N 1.161 120.995 119.914 -0.133 0.000 2.752 140 V HA 0.520 4.640 4.120 0.000 0.000 0.302 140 V C -1.201 174.681 176.094 -0.353 0.000 1.133 140 V CA -0.698 61.436 62.300 -0.275 0.000 0.919 140 V CB 1.827 33.276 31.823 -0.623 0.000 1.026 140 V HN 0.901 nan 8.190 nan 0.000 0.429 141 K N 5.800 125.996 120.400 -0.341 0.000 2.205 141 K HA 0.580 4.900 4.320 0.000 0.000 0.279 141 K C -1.374 174.755 176.600 -0.785 0.000 1.027 141 K CA -0.038 56.018 56.287 -0.385 0.000 0.932 141 K CB 1.179 33.532 32.500 -0.246 0.000 1.032 141 K HN 0.549 nan 8.250 nan 0.000 0.466 142 F N 0.474 120.171 119.950 -0.420 0.000 2.508 142 F HA 0.624 5.151 4.527 0.000 0.000 0.325 142 F C 0.801 176.434 175.800 -0.279 0.000 1.090 142 F CA -0.336 57.470 58.000 -0.323 0.000 0.945 142 F CB 2.356 41.368 39.000 0.020 0.000 1.156 142 F HN 0.651 nan 8.300 nan 0.000 0.463 143 G N 0.240 109.036 108.800 -0.007 0.000 2.488 143 G HA2 0.393 4.353 3.960 0.000 0.000 0.301 143 G HA3 0.393 4.353 3.960 0.000 0.000 0.301 143 G C -1.636 173.503 174.900 0.399 0.000 1.339 143 G CA -0.860 44.364 45.100 0.206 0.000 0.803 143 G HN 0.617 nan 8.290 nan 0.000 0.482 144 S N -0.799 115.138 115.700 0.395 0.000 2.576 144 S HA 0.233 4.703 4.470 0.000 0.000 0.276 144 S C 0.764 175.656 174.600 0.486 0.000 1.339 144 S CA -0.176 58.278 58.200 0.424 0.000 1.039 144 S CB 0.497 63.938 63.200 0.403 0.000 0.902 144 S HN 0.593 nan 8.310 nan 0.000 0.516 145 W N 3.882 125.328 121.300 0.243 0.000 2.576 145 W HA 0.071 4.731 4.660 0.000 0.000 0.275 145 W C 1.098 177.666 176.519 0.081 0.000 1.241 145 W CA 1.138 58.567 57.345 0.139 0.000 1.328 145 W CB 0.193 29.710 29.460 0.094 0.000 1.092 145 W HN 0.700 nan 8.180 nan 0.000 0.586 146 V N -3.497 116.516 119.914 0.165 0.000 3.548 146 V HA 0.280 4.400 4.120 0.000 0.000 0.279 146 V C -0.471 175.572 176.094 -0.085 0.000 1.446 146 V CA -0.128 62.150 62.300 -0.037 0.000 1.023 146 V CB -0.768 30.990 31.823 -0.108 0.000 0.820 146 V HN -0.085 nan 8.190 nan 0.000 0.438 147 Y N 2.730 123.128 120.300 0.162 0.000 2.330 147 Y HA 0.713 5.263 4.550 0.000 0.000 0.336 147 Y C 1.126 177.081 175.900 0.093 0.000 1.036 147 Y CA 0.050 58.228 58.100 0.131 0.000 1.125 147 Y CB 1.724 40.275 38.460 0.152 0.000 1.194 147 Y HN 0.315 nan 8.280 nan 0.000 0.469 148 S N 0.737 116.507 115.700 0.116 0.000 2.671 148 S HA 0.351 4.821 4.470 0.000 0.000 0.272 148 S C 1.508 176.008 174.600 -0.167 0.000 1.174 148 S CA -0.232 57.791 58.200 -0.295 0.000 1.004 148 S CB 0.843 63.594 63.200 -0.748 0.000 1.077 148 S HN 0.885 nan 8.310 nan 0.000 0.553 149 G N -0.421 108.162 108.800 -0.362 0.000 2.509 149 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 149 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 149 G C 0.828 175.739 174.900 0.019 0.000 1.124 149 G CA 0.191 45.192 45.100 -0.164 0.000 0.776 149 G HN 0.561 nan 8.290 nan 0.000 0.547 150 F N 0.952 120.839 119.950 -0.105 0.000 2.293 150 F HA 0.113 4.640 4.527 0.000 0.000 0.300 150 F C 2.436 178.227 175.800 -0.015 0.000 1.086 150 F CA 0.861 58.830 58.000 -0.051 0.000 1.375 150 F CB -0.108 38.862 39.000 -0.049 0.000 1.045 150 F HN 0.230 nan 8.300 nan 0.000 0.516 151 E N -0.792 119.531 120.200 0.204 0.000 2.228 151 E HA 0.242 4.592 4.350 0.000 0.000 0.197 151 E C 0.246 176.852 176.600 0.010 0.000 0.909 151 E CA 0.425 56.900 56.400 0.125 0.000 0.911 151 E CB 0.606 30.475 29.700 0.281 0.000 0.887 151 E HN 0.060 nan 8.360 nan 0.000 0.481 152 I N 1.692 122.285 120.570 0.038 0.000 2.418 152 I HA 0.247 4.417 4.170 0.000 0.000 0.287 152 I C -0.996 175.155 176.117 0.057 0.000 1.008 152 I CA -0.872 60.439 61.300 0.018 0.000 1.104 152 I CB 1.609 39.629 38.000 0.033 0.000 1.264 152 I HN -0.031 nan 8.210 nan 0.000 0.438 153 D N 7.055 127.487 120.400 0.053 0.000 2.177 153 D HA 0.511 5.151 4.640 0.000 0.000 0.247 153 D C -0.818 175.523 176.300 0.069 0.000 1.063 153 D CA -0.101 53.932 54.000 0.055 0.000 0.867 153 D CB 1.389 42.218 40.800 0.049 0.000 1.168 153 D HN 0.299 nan 8.370 nan 0.000 0.445 154 L N 3.058 124.322 121.223 0.068 0.000 2.334 154 L HA 0.539 4.879 4.340 0.000 0.000 0.275 154 L C 0.183 177.088 176.870 0.059 0.000 1.036 154 L CA -0.755 54.131 54.840 0.076 0.000 0.807 154 L CB 1.526 43.639 42.059 0.089 0.000 1.231 154 L HN 0.344 nan 8.230 nan 0.000 0.438 155 K N 1.010 121.444 120.400 0.057 0.000 2.527 155 K HA 0.574 4.894 4.320 0.000 0.000 0.260 155 K C -1.287 175.334 176.600 0.036 0.000 0.937 155 K CA -0.543 55.770 56.287 0.042 0.000 0.826 155 K CB 2.341 34.864 32.500 0.038 0.000 1.359 155 K HN 0.648 nan 8.250 nan 0.000 0.434 156 T N -0.416 114.155 114.554 0.029 0.000 2.888 156 T HA 0.280 4.630 4.350 0.000 0.000 0.284 156 T C 0.205 174.911 174.700 0.011 0.000 1.017 156 T CA -0.777 61.336 62.100 0.021 0.000 1.022 156 T CB 1.477 70.362 68.868 0.029 0.000 1.013 156 T HN 0.495 nan 8.240 nan 0.000 0.465 157 D N 0.580 120.981 120.400 0.002 0.000 2.277 157 D HA 0.109 4.749 4.640 0.000 0.000 0.208 157 D C 0.842 177.142 176.300 0.001 0.000 0.962 157 D CA 1.123 55.122 54.000 -0.003 0.000 0.865 157 D CB 0.472 41.265 40.800 -0.012 0.000 0.939 157 D HN 0.750 nan 8.370 nan 0.000 0.510 158 T N -1.597 112.961 114.554 0.006 0.000 2.775 158 T HA 0.107 4.457 4.350 0.000 0.000 0.320 158 T C -0.697 174.011 174.700 0.014 0.000 1.597 158 T CA -0.645 61.460 62.100 0.008 0.000 1.022 158 T CB 1.318 70.189 68.868 0.005 0.000 1.485 158 T HN -0.402 nan 8.240 nan 0.000 0.494 159 D N 0.586 120.993 120.400 0.011 0.000 2.249 159 D HA 0.094 4.734 4.640 0.000 0.000 0.205 159 D C 0.350 176.655 176.300 0.010 0.000 0.962 159 D CA 0.900 54.907 54.000 0.011 0.000 0.860 159 D CB 0.333 41.138 40.800 0.008 0.000 0.955 159 D HN 0.375 nan 8.370 nan 0.000 0.505 160 Q N 1.045 120.851 119.800 0.009 0.000 2.322 160 Q HA 0.226 4.566 4.340 0.000 0.000 0.256 160 Q C -0.210 175.799 176.000 0.014 0.000 0.960 160 Q CA -0.400 55.408 55.803 0.007 0.000 0.934 160 Q CB 1.867 30.608 28.738 0.006 0.000 1.200 160 Q HN -0.071 nan 8.270 nan 0.000 0.435 161 V N 2.618 122.539 119.914 0.012 0.000 2.599 161 V HA -0.102 4.018 4.120 0.000 0.000 0.300 161 V C 0.662 176.775 176.094 0.031 0.000 1.034 161 V CA -0.065 62.251 62.300 0.027 0.000 1.115 161 V CB 0.448 32.276 31.823 0.008 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.548 124.974 120.400 0.044 0.000 2.346 162 D HA 0.076 4.716 4.640 0.000 0.000 0.267 162 D C 0.550 176.893 176.300 0.073 0.000 1.320 162 D CA 0.358 54.385 54.000 0.045 0.000 0.951 162 D CB 0.399 41.221 40.800 0.037 0.000 1.079 162 D HN 0.495 nan 8.370 nan 0.000 0.509 163 L N 2.800 124.061 121.223 0.064 0.000 2.700 163 L HA 0.031 4.371 4.340 0.000 0.000 0.234 163 L C 2.136 179.076 176.870 0.117 0.000 1.156 163 L CA -0.073 54.824 54.840 0.095 0.000 0.946 163 L CB -0.056 42.013 42.059 0.016 0.000 1.216 163 L HN 0.339 nan 8.230 nan 0.000 0.493 164 S N -0.752 115.000 115.700 0.086 0.000 2.442 164 S HA -0.128 4.342 4.470 0.000 0.000 0.236 164 S C 1.514 176.172 174.600 0.097 0.000 1.007 164 S CA 1.095 59.340 58.200 0.075 0.000 0.965 164 S CB -0.198 63.031 63.200 0.048 0.000 0.773 164 S HN 0.463 nan 8.310 nan 0.000 0.504 165 S N -0.695 115.076 115.700 0.117 0.000 2.711 165 S HA 0.339 4.809 4.470 0.000 0.000 0.247 165 S C -0.401 174.286 174.600 0.145 0.000 1.079 165 S CA -0.876 57.388 58.200 0.106 0.000 1.050 165 S CB -0.742 62.495 63.200 0.061 0.000 0.885 165 S HN 0.484 nan 8.310 nan 0.000 0.498 166 Y N 2.929 123.276 120.300 0.078 0.000 2.377 166 Y HA 0.329 4.879 4.550 0.000 0.000 0.330 166 Y C 0.249 176.244 175.900 0.158 0.000 1.108 166 Y CA -1.064 57.099 58.100 0.106 0.000 1.308 166 Y CB 0.225 38.733 38.460 0.081 0.000 1.216 166 Y HN 0.429 nan 8.280 nan 0.000 0.518 167 Y N 6.277 126.328 120.300 -0.415 0.000 2.852 167 Y HA 0.007 4.557 4.550 0.000 0.000 0.343 167 Y C 1.011 176.912 175.900 0.001 0.000 1.280 167 Y CA -0.181 57.793 58.100 -0.211 0.000 1.604 167 Y CB 0.222 38.507 38.460 -0.290 0.000 1.216 167 Y HN 0.833 nan 8.280 nan 0.000 0.541 168 A N 3.855 126.684 122.820 0.016 0.000 1.972 168 A HA -0.128 4.192 4.320 0.000 0.000 0.219 168 A C 1.829 179.201 177.584 -0.353 0.000 1.169 168 A CA 1.870 53.853 52.037 -0.090 0.000 0.635 168 A CB -0.374 18.624 19.000 -0.004 0.000 0.810 168 A HN 0.641 nan 8.150 nan 0.000 0.446 169 S N -0.338 114.764 115.700 -0.996 0.000 2.588 169 S HA 0.240 4.710 4.470 0.000 0.000 0.245 169 S C 0.534 174.648 174.600 -0.809 0.000 1.021 169 S CA 0.117 57.839 58.200 -0.797 0.000 1.006 169 S CB -0.090 62.790 63.200 -0.534 0.000 0.830 169 S HN 0.559 nan 8.310 nan 0.000 0.468 170 S N 1.691 116.978 115.700 -0.689 0.000 2.560 170 S HA 0.072 4.542 4.470 0.000 0.000 0.276 170 S C 1.412 176.011 174.600 -0.002 0.000 1.350 170 S CA -0.084 58.062 58.200 -0.090 0.000 1.024 170 S CB 0.440 63.729 63.200 0.149 0.000 0.864 170 S HN 0.196 nan 8.310 nan 0.000 0.536 171 K N 1.632 122.075 120.400 0.072 0.000 2.362 171 K HA 0.025 4.345 4.320 0.000 0.000 0.200 171 K C -0.454 175.965 176.600 -0.301 0.000 1.046 171 K CA 0.965 57.169 56.287 -0.137 0.000 0.952 171 K CB -0.179 32.209 32.500 -0.188 0.000 0.753 171 K HN 0.654 nan 8.250 nan 0.000 0.466 172 Y N 0.133 120.535 120.300 0.171 0.000 2.446 172 Y HA 0.284 4.834 4.550 0.000 0.000 0.345 172 Y C 0.006 176.050 175.900 0.241 0.000 0.984 172 Y CA -1.150 57.092 58.100 0.238 0.000 1.058 172 Y CB 1.716 40.375 38.460 0.331 0.000 1.220 172 Y HN -0.131 nan 8.280 nan 0.000 0.455 173 E N 3.304 123.693 120.200 0.314 0.000 2.166 173 E HA 0.391 4.741 4.350 0.000 0.000 0.275 173 E C -1.190 175.469 176.600 0.099 0.000 0.941 173 E CA -0.733 55.756 56.400 0.150 0.000 0.784 173 E CB 0.897 30.648 29.700 0.085 0.000 1.115 173 E HN 0.488 nan 8.360 nan 0.000 0.399 174 I N 6.481 126.975 120.570 -0.126 0.000 2.396 174 I HA 0.022 4.192 4.170 0.000 0.000 0.289 174 I C 1.143 177.230 176.117 -0.051 0.000 1.056 174 I CA 0.198 61.416 61.300 -0.138 0.000 1.365 174 I CB 0.774 38.522 38.000 -0.421 0.000 1.407 174 I HN 0.787 nan 8.210 nan 0.000 0.509 175 L N 4.463 125.702 121.223 0.026 0.000 2.298 175 L HA 0.069 4.409 4.340 0.000 0.000 0.209 175 L C 0.756 177.628 176.870 0.002 0.000 1.084 175 L CA 0.525 55.374 54.840 0.015 0.000 0.816 175 L CB -0.072 42.005 42.059 0.030 0.000 0.967 175 L HN 0.800 nan 8.230 nan 0.000 0.460 176 S N -0.921 114.785 115.700 0.009 0.000 2.552 176 S HA 0.762 5.232 4.470 0.000 0.000 0.272 176 S C -1.232 173.367 174.600 -0.001 0.000 1.150 176 S CA -0.315 57.885 58.200 0.000 0.000 0.849 176 S CB 2.267 65.473 63.200 0.009 0.000 1.113 176 S HN 0.082 nan 8.310 nan 0.000 0.458 177 A N 1.326 124.137 122.820 -0.015 0.000 2.459 177 A HA 0.841 5.161 4.320 0.000 0.000 0.296 177 A C -0.611 176.959 177.584 -0.024 0.000 1.039 177 A CA -0.599 51.423 52.037 -0.025 0.000 0.698 177 A CB 1.844 20.821 19.000 -0.038 0.000 1.261 177 A HN 0.957 nan 8.150 nan 0.000 0.405 178 T N 2.433 116.964 114.554 -0.038 0.000 2.971 178 T HA 0.530 4.880 4.350 0.000 0.000 0.304 178 T C -1.190 173.481 174.700 -0.050 0.000 1.038 178 T CA -0.396 61.687 62.100 -0.030 0.000 1.007 178 T CB 1.330 70.188 68.868 -0.017 0.000 1.055 178 T HN 0.744 nan 8.240 nan 0.000 0.451 179 Q N 1.719 121.507 119.800 -0.019 0.000 2.327 179 Q HA 0.713 5.053 4.340 0.000 0.000 0.270 179 Q C -1.285 174.725 176.000 0.017 0.000 1.022 179 Q CA -1.039 54.763 55.803 -0.002 0.000 0.773 179 Q CB 1.406 30.186 28.738 0.070 0.000 1.251 179 Q HN 0.490 nan 8.270 nan 0.000 0.457 180 T N 1.089 115.652 114.554 0.015 0.000 2.937 180 T HA 0.364 4.714 4.350 0.000 0.000 0.297 180 T C -0.563 174.154 174.700 0.028 0.000 0.991 180 T CA -0.808 61.303 62.100 0.019 0.000 0.990 180 T CB 1.710 70.584 68.868 0.010 0.000 0.991 180 T HN 0.563 nan 8.240 nan 0.000 0.440 181 R N 2.404 122.922 120.500 0.031 0.000 2.489 181 R HA 0.242 4.582 4.340 0.000 0.000 0.287 181 R C -0.528 175.788 176.300 0.025 0.000 1.053 181 R CA 0.135 56.256 56.100 0.034 0.000 1.036 181 R CB 0.470 30.790 30.300 0.033 0.000 0.966 181 R HN 0.661 nan 8.270 nan 0.000 0.432 182 Q N 2.304 122.119 119.800 0.025 0.000 2.397 182 Q HA 0.421 4.761 4.340 0.000 0.000 0.275 182 Q C -1.488 174.511 176.000 -0.002 0.000 1.090 182 Q CA -0.984 54.828 55.803 0.014 0.000 0.809 182 Q CB 3.116 31.864 28.738 0.018 0.000 1.362 182 Q HN 0.352 nan 8.270 nan 0.000 0.431 183 V N 2.513 122.413 119.914 -0.023 0.000 2.349 183 V HA 0.277 4.397 4.120 0.000 0.000 0.284 183 V C -0.713 175.296 176.094 -0.141 0.000 1.014 183 V CA -0.604 61.643 62.300 -0.088 0.000 0.826 183 V CB 1.510 33.288 31.823 -0.075 0.000 1.009 183 V HN 0.704 nan 8.190 nan 0.000 0.431 184 Q N 2.322 121.989 119.800 -0.220 0.000 2.214 184 Q HA 0.602 4.942 4.340 0.000 0.000 0.251 184 Q C -1.011 174.665 176.000 -0.539 0.000 0.936 184 Q CA -0.403 55.221 55.803 -0.299 0.000 0.894 184 Q CB 1.643 30.166 28.738 -0.359 0.000 1.252 184 Q HN 0.814 nan 8.270 nan 0.000 0.448 185 H N -0.035 118.855 119.070 -0.301 0.000 2.710 185 H HA 0.550 5.106 4.556 0.000 0.000 0.361 185 H C -1.262 173.849 175.328 -0.360 0.000 1.175 185 H CA -0.398 55.501 56.048 -0.249 0.000 1.206 185 H CB 0.950 30.655 29.762 -0.095 0.000 1.750 185 H HN 0.476 nan 8.280 nan 0.000 0.553 186 Y N -1.347 119.045 120.300 0.154 0.000 2.662 186 Y HA 0.256 4.806 4.550 0.000 0.000 0.335 186 Y C 1.482 177.407 175.900 0.040 0.000 1.066 186 Y CA -0.892 57.226 58.100 0.030 0.000 1.116 186 Y CB 1.716 40.122 38.460 -0.090 0.000 1.308 186 Y HN 0.624 nan 8.280 nan 0.000 0.502 187 S N -0.110 115.714 115.700 0.207 0.000 2.336 187 S HA -0.150 4.320 4.470 0.000 0.000 0.216 187 S C 2.210 176.862 174.600 0.087 0.000 1.032 187 S CA 1.538 59.801 58.200 0.104 0.000 0.973 187 S CB -0.703 62.530 63.200 0.056 0.000 0.888 187 S HN 0.906 nan 8.310 nan 0.000 0.455 188 C N 2.067 121.402 119.300 0.059 0.000 2.385 188 C HA -0.003 4.457 4.460 0.000 0.000 0.275 188 C C 1.229 176.263 174.990 0.074 0.000 1.199 188 C CA -0.538 58.500 59.018 0.035 0.000 1.782 188 C CB -2.141 25.585 27.740 -0.022 0.000 2.068 188 C HN 0.626 nan 8.230 nan 0.000 0.471 189 C N -0.277 119.102 119.300 0.132 0.000 2.498 189 C HA 0.534 4.994 4.460 0.000 0.000 0.316 189 C C -1.142 173.944 174.990 0.158 0.000 1.209 189 C CA -0.951 58.160 59.018 0.154 0.000 1.518 189 C CB 0.919 28.789 27.740 0.215 0.000 2.147 189 C HN 0.219 nan 8.230 nan 0.000 0.483 190 P HA -0.112 nan 4.420 nan 0.000 0.218 190 P C 0.558 177.900 177.300 0.070 0.000 1.148 190 P CA 1.350 64.520 63.100 0.117 0.000 0.822 190 P CB 0.048 31.835 31.700 0.145 0.000 0.784 191 E N 0.463 120.636 120.200 -0.046 0.000 2.392 191 E HA 0.188 4.538 4.350 0.000 0.000 0.259 191 E C -2.599 173.729 176.600 -0.453 0.000 1.108 191 E CA -2.144 53.938 56.400 -0.529 0.000 0.916 191 E CB -0.513 28.755 29.700 -0.720 0.000 0.989 191 E HN 0.104 nan 8.360 nan 0.000 0.432 192 P HA 0.318 nan 4.420 nan 0.000 0.285 192 P C -1.345 175.479 177.300 -0.793 0.000 1.269 192 P CA -0.482 62.206 63.100 -0.687 0.000 0.844 192 P CB 0.392 31.752 31.700 -0.567 0.000 1.094 193 Y N 0.261 120.292 120.300 -0.448 0.000 2.477 193 Y HA 0.558 5.109 4.550 0.000 0.000 0.347 193 Y C -0.263 175.531 175.900 -0.177 0.000 0.981 193 Y CA -0.697 57.256 58.100 -0.246 0.000 1.033 193 Y CB 1.567 39.902 38.460 -0.208 0.000 1.245 193 Y HN 0.101 nan 8.280 nan 0.000 0.455 194 I N 2.810 123.427 120.570 0.079 0.000 2.465 194 I HA 0.389 4.559 4.170 0.000 0.000 0.291 194 I C -0.885 175.310 176.117 0.130 0.000 1.014 194 I CA -0.684 60.653 61.300 0.062 0.000 1.093 194 I CB 1.687 39.708 38.000 0.035 0.000 1.267 194 I HN 0.679 nan 8.210 nan 0.000 0.431 195 D N 4.282 124.740 120.400 0.096 0.000 2.531 195 D HA 0.694 5.334 4.640 0.000 0.000 0.244 195 D C -1.412 174.926 176.300 0.063 0.000 1.090 195 D CA -0.722 53.326 54.000 0.079 0.000 0.989 195 D CB 1.810 42.638 40.800 0.046 0.000 1.433 195 D HN 0.126 nan 8.370 nan 0.000 0.492 196 V N 1.187 121.148 119.914 0.078 0.000 2.409 196 V HA 0.402 4.522 4.120 0.000 0.000 0.291 196 V C -0.531 175.600 176.094 0.061 0.000 1.020 196 V CA -0.869 61.486 62.300 0.091 0.000 0.848 196 V CB 1.126 33.047 31.823 0.164 0.000 0.990 196 V HN 0.599 nan 8.190 nan 0.000 0.430 197 N N 4.023 122.731 118.700 0.014 0.000 2.408 197 N HA 0.311 5.051 4.740 0.000 0.000 0.257 197 N C -0.872 174.595 175.510 -0.071 0.000 1.064 197 N CA -0.366 52.669 53.050 -0.025 0.000 0.952 197 N CB 1.175 39.654 38.487 -0.014 0.000 1.093 197 N HN 0.553 nan 8.380 nan 0.000 0.490 198 L N 5.285 126.427 121.223 -0.135 0.000 2.260 198 L HA 0.461 4.801 4.340 0.000 0.000 0.289 198 L C -1.191 175.579 176.870 -0.167 0.000 1.057 198 L CA -0.418 54.267 54.840 -0.257 0.000 0.811 198 L CB 0.810 42.582 42.059 -0.477 0.000 1.184 198 L HN 0.288 nan 8.230 nan 0.000 0.429 199 V N 6.417 126.266 119.914 -0.108 0.000 2.398 199 V HA 0.409 4.529 4.120 0.000 0.000 0.282 199 V C -0.395 175.699 176.094 -0.000 0.000 1.014 199 V CA -0.698 61.584 62.300 -0.029 0.000 0.838 199 V CB 1.445 33.264 31.823 -0.007 0.000 1.018 199 V HN 0.585 nan 8.190 nan 0.000 0.432 200 V N 3.474 123.416 119.914 0.047 0.000 2.459 200 V HA 0.716 4.836 4.120 0.000 0.000 0.295 200 V C -0.421 175.821 176.094 0.246 0.000 1.029 200 V CA -0.549 61.809 62.300 0.096 0.000 0.874 200 V CB 1.695 33.540 31.823 0.036 0.000 0.985 200 V HN 0.858 nan 8.190 nan 0.000 0.438 201 K N 6.079 126.604 120.400 0.209 0.000 2.274 201 K HA 0.692 5.012 4.320 0.000 0.000 0.262 201 K C -1.292 175.474 176.600 0.277 0.000 0.961 201 K CA -0.570 55.835 56.287 0.197 0.000 0.833 201 K CB 1.284 33.830 32.500 0.077 0.000 1.102 201 K HN 0.831 nan 8.250 nan 0.000 0.436 202 F N 1.253 121.222 119.950 0.032 0.000 2.715 202 F HA 0.644 5.171 4.527 0.000 0.000 0.318 202 F C -1.266 174.592 175.800 0.098 0.000 1.141 202 F CA -1.212 56.822 58.000 0.057 0.000 0.950 202 F CB 0.971 40.017 39.000 0.078 0.000 1.374 202 F HN 0.587 nan 8.300 nan 0.000 0.477 203 R N -0.286 120.342 120.500 0.215 0.000 2.766 203 R HA 0.545 4.885 4.340 0.000 0.000 0.270 203 R C -1.378 175.076 176.300 0.257 0.000 1.035 203 R CA -1.039 55.135 56.100 0.123 0.000 0.911 203 R CB 1.688 32.005 30.300 0.029 0.000 1.243 203 R HN 0.764 nan 8.270 nan 0.000 0.460 204 E N 0.363 120.629 120.200 0.110 0.000 2.421 204 E HA 0.146 4.496 4.350 0.000 0.000 0.253 204 E C 0.356 176.929 176.600 -0.045 0.000 1.277 204 E CA -0.291 56.062 56.400 -0.078 0.000 0.968 204 E CB 0.841 30.470 29.700 -0.120 0.000 1.040 204 E HN 0.449 nan 8.360 nan 0.000 0.512 205 R N -0.430 120.016 120.500 -0.090 0.000 2.144 205 R HA 0.213 4.553 4.340 0.000 0.000 0.195 205 R C 0.688 176.962 176.300 -0.042 0.000 1.077 205 R CA 0.927 56.997 56.100 -0.049 0.000 1.120 205 R CB 0.698 30.964 30.300 -0.056 0.000 1.060 205 R HN 0.458 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.469 120.500 -0.051 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535