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 3cgx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SESCILFFVK YPEPGKVKTR LGEVVGNDKA AXLYRHFVQD XLQGLARLHA DATA SEQUENCE DLHICYVPGD ADLPEKFKAW LGPQHXFAAQ QGLDLGERXK HAXQKAFDDG DATA SEQUENCE YDRVVLXGSD IPDYPCELVQ KALNDLQHYD AAIGPAFDGG YYLIGFRKDS DATA SEQUENCE FCPDVFDGIR WGEADVYQPT VEKXRRARLE VLQLPDWNDV DTVWDLNVLY DATA SEQUENCE RTNKNSSFRR SSTYALLREN DALIRQYDID 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.706 174.600 0.176 0.000 1.055 2 S CA 0.000 58.287 58.200 0.145 0.000 1.107 2 S CB 0.000 63.293 63.200 0.154 0.000 0.593 3 E N 0.618 120.897 120.200 0.132 0.000 2.358 3 E HA 0.134 4.483 4.350 -0.002 0.000 0.195 3 E C -0.037 176.706 176.600 0.238 0.000 1.010 3 E CA 0.444 56.931 56.400 0.146 0.000 0.856 3 E CB 0.231 29.980 29.700 0.082 0.000 0.795 3 E HN 0.347 nan 8.360 nan 0.000 0.504 4 S N -0.219 115.592 115.700 0.185 0.000 2.503 4 S HA 0.419 4.888 4.470 -0.002 0.000 0.301 4 S C -0.930 173.551 174.600 -0.198 0.000 1.087 4 S CA -0.795 57.423 58.200 0.030 0.000 1.042 4 S CB 2.196 65.388 63.200 -0.014 0.000 1.043 4 S HN 0.177 nan 8.310 nan 0.000 0.489 5 C N 3.672 122.686 119.300 -0.477 0.000 2.547 5 C HA 0.682 5.141 4.460 -0.002 0.000 0.313 5 C C -1.113 173.590 174.990 -0.478 0.000 1.191 5 C CA -0.760 57.777 59.018 -0.803 0.000 1.474 5 C CB -0.251 26.466 27.740 -1.705 0.000 2.081 5 C HN 0.874 nan 8.230 nan 0.000 0.476 6 I N 6.098 126.447 120.570 -0.368 0.000 2.339 6 I HA 0.384 4.553 4.170 -0.002 0.000 0.290 6 I C -0.491 175.537 176.117 -0.149 0.000 0.994 6 I CA -0.168 61.006 61.300 -0.210 0.000 1.191 6 I CB 1.134 39.049 38.000 -0.143 0.000 1.343 6 I HN 0.421 nan 8.210 nan 0.000 0.458 7 L N 6.572 127.748 121.223 -0.078 0.000 2.265 7 L HA 0.402 4.741 4.340 -0.002 0.000 0.289 7 L C -0.769 176.264 176.870 0.271 0.000 1.033 7 L CA -0.392 54.499 54.840 0.085 0.000 0.814 7 L CB 0.830 42.927 42.059 0.062 0.000 1.203 7 L HN 0.453 nan 8.230 nan 0.000 0.423 8 F N 4.648 124.691 119.950 0.156 0.000 2.347 8 F HA 0.487 5.013 4.527 -0.001 0.000 0.366 8 F C -0.757 175.228 175.800 0.309 0.000 1.107 8 F CA -1.248 56.856 58.000 0.173 0.000 1.058 8 F CB 0.648 39.686 39.000 0.064 0.000 1.236 8 F HN 0.117 nan 8.300 nan 0.000 0.456 9 F N 6.294 126.181 119.950 -0.105 0.000 2.424 9 F HA 0.518 5.044 4.527 -0.002 0.000 0.356 9 F C 0.080 175.732 175.800 -0.246 0.000 1.110 9 F CA -0.729 57.186 58.000 -0.143 0.000 1.161 9 F CB 0.954 39.925 39.000 -0.048 0.000 1.115 9 F HN 0.339 nan 8.300 nan 0.000 0.507 10 V N 1.215 121.072 119.914 -0.095 0.000 3.130 10 V HA 0.705 4.824 4.120 -0.002 0.000 0.310 10 V C -1.165 175.069 176.094 0.235 0.000 1.158 10 V CA -1.164 61.172 62.300 0.061 0.000 1.029 10 V CB 2.170 33.988 31.823 -0.008 0.000 1.057 10 V HN 0.639 nan 8.190 nan 0.000 0.436 11 K N 1.104 121.749 120.400 0.409 0.000 2.371 11 K HA 0.503 4.822 4.320 -0.002 0.000 0.251 11 K C -1.516 175.377 176.600 0.489 0.000 0.934 11 K CA -0.906 55.620 56.287 0.399 0.000 0.798 11 K CB 2.112 34.715 32.500 0.171 0.000 1.204 11 K HN 0.862 nan 8.250 nan 0.000 0.427 12 Y N 5.064 125.556 120.300 0.321 0.000 2.632 12 Y HA 0.055 4.604 4.550 -0.001 0.000 0.329 12 Y C -1.763 174.068 175.900 -0.115 0.000 1.174 12 Y CA -1.090 56.952 58.100 -0.097 0.000 1.469 12 Y CB 0.746 38.993 38.460 -0.354 0.000 1.242 12 Y HN 0.413 nan 8.280 nan 0.000 0.540 13 P HA -0.007 nan 4.420 nan 0.000 0.226 13 P C -0.836 176.247 177.300 -0.361 0.000 1.783 13 P CA 0.136 62.964 63.100 -0.453 0.000 0.980 13 P CB -0.197 31.116 31.700 -0.645 0.000 1.967 14 E N 2.619 122.752 120.200 -0.112 0.000 2.229 14 E HA 0.256 4.605 4.350 -0.002 0.000 0.283 14 E C -2.178 174.382 176.600 -0.067 0.000 1.030 14 E CA -2.778 53.602 56.400 -0.032 0.000 0.836 14 E CB 0.591 30.319 29.700 0.047 0.000 1.068 14 E HN 0.159 nan 8.360 nan 0.000 0.401 15 P HA 0.017 nan 4.420 nan 0.000 0.262 15 P C 0.345 177.610 177.300 -0.059 0.000 1.182 15 P CA 1.052 64.108 63.100 -0.074 0.000 0.761 15 P CB 0.650 32.307 31.700 -0.071 0.000 0.795 16 G N 2.859 111.621 108.800 -0.062 0.000 2.225 16 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.254 16 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.254 16 G C 0.909 175.779 174.900 -0.050 0.000 0.988 16 G CA 0.115 45.184 45.100 -0.053 0.000 0.625 16 G HN 0.551 nan 8.290 nan 0.000 0.527 17 K N -0.255 120.112 120.400 -0.054 0.000 2.355 17 K HA 0.447 4.766 4.320 -0.002 0.000 0.198 17 K C 0.614 177.167 176.600 -0.078 0.000 1.039 17 K CA 0.931 57.190 56.287 -0.047 0.000 1.075 17 K CB 1.553 34.041 32.500 -0.021 0.000 0.870 17 K HN 0.850 nan 8.250 nan 0.000 0.540 18 V N -1.980 117.865 119.914 -0.114 0.000 2.925 18 V HA 0.449 4.568 4.120 -0.002 0.000 0.311 18 V C -0.709 175.275 176.094 -0.185 0.000 1.104 18 V CA -1.278 60.901 62.300 -0.202 0.000 0.954 18 V CB 1.948 33.587 31.823 -0.305 0.000 1.022 18 V HN 0.051 nan 8.190 nan 0.000 0.427 19 K N 1.442 121.717 120.400 -0.209 0.000 3.156 19 K HA -0.198 4.121 4.320 -0.002 0.000 0.266 19 K C 1.263 177.802 176.600 -0.101 0.000 0.966 19 K CA 1.205 57.405 56.287 -0.144 0.000 0.719 19 K CB -2.236 30.173 32.500 -0.150 0.000 1.333 19 K HN 1.396 nan 8.250 nan 0.000 0.468 20 T N -3.141 111.362 114.554 -0.085 0.000 2.867 20 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 20 T C 1.786 176.449 174.700 -0.061 0.000 1.057 20 T CA 1.133 63.192 62.100 -0.068 0.000 1.136 20 T CB 0.039 68.876 68.868 -0.053 0.000 0.874 20 T HN 0.388 nan 8.240 nan 0.000 0.466 21 R N 0.786 121.256 120.500 -0.051 0.000 2.075 21 R HA 0.108 4.447 4.340 -0.002 0.000 0.232 21 R C 2.293 178.544 176.300 -0.082 0.000 1.126 21 R CA 1.132 57.204 56.100 -0.046 0.000 0.963 21 R CB -1.027 29.263 30.300 -0.016 0.000 0.858 21 R HN 0.424 nan 8.270 nan 0.000 0.435 22 L N 0.183 121.355 121.223 -0.084 0.000 2.046 22 L HA 0.100 4.439 4.340 -0.002 0.000 0.208 22 L C 2.114 178.901 176.870 -0.137 0.000 1.077 22 L CA 2.395 57.164 54.840 -0.118 0.000 0.747 22 L CB -1.187 40.826 42.059 -0.077 0.000 0.896 22 L HN 0.316 nan 8.230 nan 0.000 0.432 23 G N -1.189 107.546 108.800 -0.108 0.000 2.462 23 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.220 23 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.220 23 G C 1.430 176.270 174.900 -0.100 0.000 1.121 23 G CA 0.791 45.831 45.100 -0.101 0.000 0.758 23 G HN 0.559 nan 8.290 nan 0.000 0.559 24 E N -0.525 119.616 120.200 -0.099 0.000 2.209 24 E HA -0.064 4.285 4.350 -0.002 0.000 0.196 24 E C 2.446 178.977 176.600 -0.113 0.000 0.993 24 E CA 0.800 57.148 56.400 -0.088 0.000 0.819 24 E CB 0.081 29.737 29.700 -0.074 0.000 0.745 24 E HN 0.415 nan 8.360 nan 0.000 0.477 25 V N -0.196 119.612 119.914 -0.177 0.000 2.627 25 V HA -0.088 4.031 4.120 -0.002 0.000 0.239 25 V C 1.999 177.975 176.094 -0.197 0.000 1.077 25 V CA 1.124 63.277 62.300 -0.246 0.000 1.103 25 V CB 0.771 32.286 31.823 -0.513 0.000 0.802 25 V HN 0.254 nan 8.190 nan 0.000 0.482 26 V N -1.463 118.338 119.914 -0.189 0.000 3.650 26 V HA 0.704 4.823 4.120 -0.002 0.000 0.271 26 V C 0.771 176.807 176.094 -0.098 0.000 1.281 26 V CA 0.426 62.642 62.300 -0.140 0.000 1.120 26 V CB -0.487 31.248 31.823 -0.147 0.000 0.856 26 V HN 0.875 nan 8.190 nan 0.000 0.443 27 G N 0.900 109.643 108.800 -0.094 0.000 2.784 27 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 27 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 27 G C -0.212 174.641 174.900 -0.078 0.000 1.156 27 G CA -0.028 45.028 45.100 -0.074 0.000 0.757 27 G HN 0.212 nan 8.290 nan 0.000 0.642 28 N N 0.448 119.106 118.700 -0.070 0.000 2.166 28 N HA -0.074 4.665 4.740 -0.002 0.000 0.186 28 N C 1.751 177.215 175.510 -0.077 0.000 1.019 28 N CA 1.627 54.633 53.050 -0.073 0.000 0.856 28 N CB -0.106 38.344 38.487 -0.063 0.000 0.993 28 N HN 0.632 nan 8.380 nan 0.000 0.426 29 D N 0.451 120.809 120.400 -0.070 0.000 2.097 29 D HA -0.128 4.511 4.640 -0.002 0.000 0.195 29 D C 1.838 178.091 176.300 -0.078 0.000 0.989 29 D CA 0.979 54.935 54.000 -0.073 0.000 0.827 29 D CB -0.121 40.642 40.800 -0.063 0.000 0.966 29 D HN 0.305 nan 8.370 nan 0.000 0.456 30 K N 0.491 120.845 120.400 -0.076 0.000 2.097 30 K HA -0.042 4.277 4.320 -0.002 0.000 0.205 30 K C 1.980 178.526 176.600 -0.090 0.000 1.050 30 K CA 1.109 57.349 56.287 -0.079 0.000 0.938 30 K CB -0.008 32.445 32.500 -0.079 0.000 0.718 30 K HN 0.023 nan 8.250 nan 0.000 0.442 31 A N 1.225 123.986 122.820 -0.097 0.000 1.902 31 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 31 A C 1.366 178.879 177.584 -0.118 0.000 1.181 31 A CA 1.384 53.356 52.037 -0.109 0.000 0.623 31 A CB -0.748 18.189 19.000 -0.105 0.000 0.818 31 A HN 0.478 nan 8.150 nan 0.000 0.443 35 Y N 1.977 121.864 120.300 -0.687 0.000 2.224 35 Y HA -0.159 4.390 4.550 -0.002 0.000 0.289 35 Y C 2.623 178.389 175.900 -0.224 0.000 1.146 35 Y CA 2.296 59.969 58.100 -0.713 0.000 1.182 35 Y CB -0.146 38.066 38.460 -0.414 0.000 0.983 35 Y HN 0.076 nan 8.280 nan 0.000 0.524 36 R N -0.791 119.514 120.500 -0.324 0.000 2.096 36 R HA -0.229 4.110 4.340 -0.002 0.000 0.240 36 R C 2.100 178.353 176.300 -0.078 0.000 1.139 36 R CA 2.125 58.063 56.100 -0.270 0.000 0.952 36 R CB -0.642 29.417 30.300 -0.402 0.000 0.854 36 R HN 0.493 nan 8.270 nan 0.000 0.436 37 H N -0.885 118.198 119.070 0.021 0.000 2.428 37 H HA -0.093 4.462 4.556 -0.002 0.000 0.296 37 H C 1.948 177.459 175.328 0.305 0.000 1.062 37 H CA 1.240 57.383 56.048 0.158 0.000 1.350 37 H CB -0.040 29.808 29.762 0.143 0.000 1.403 37 H HN 0.202 nan 8.280 nan 0.000 0.533 38 F N 0.651 120.693 119.950 0.154 0.000 2.095 38 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 38 F C 2.655 178.526 175.800 0.119 0.000 1.104 38 F CA 0.524 58.623 58.000 0.165 0.000 1.232 38 F CB -1.176 37.910 39.000 0.143 0.000 0.987 38 F HN -0.088 nan 8.300 nan 0.000 0.475 39 V N -0.225 119.797 119.914 0.180 0.000 2.270 39 V HA -0.290 3.829 4.120 -0.002 0.000 0.245 39 V C 2.326 178.499 176.094 0.133 0.000 1.043 39 V CA 1.792 64.188 62.300 0.160 0.000 1.014 39 V CB -0.853 30.959 31.823 -0.018 0.000 0.645 39 V HN 0.314 nan 8.190 nan 0.000 0.447 40 Q N -0.188 119.646 119.800 0.057 0.000 2.077 40 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 40 Q C 0.830 176.861 176.000 0.052 0.000 0.989 40 Q CA 1.368 57.164 55.803 -0.011 0.000 0.853 40 Q CB -0.229 28.508 28.738 -0.003 0.000 0.907 40 Q HN 0.631 nan 8.270 nan 0.000 0.418 44 Q N 0.270 120.025 119.800 -0.075 0.000 2.096 44 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 44 Q C 1.704 177.679 176.000 -0.043 0.000 0.982 44 Q CA 2.549 58.330 55.803 -0.037 0.000 0.850 44 Q CB -0.336 28.401 28.738 -0.000 0.000 0.901 44 Q HN 0.658 nan 8.270 nan 0.000 0.422 45 G N 0.791 109.559 108.800 -0.054 0.000 2.404 45 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 45 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 45 G C 1.381 176.224 174.900 -0.095 0.000 1.174 45 G CA 0.748 45.812 45.100 -0.060 0.000 0.780 45 G HN 0.315 nan 8.290 nan 0.000 0.537 46 L N 0.752 121.879 121.223 -0.161 0.000 2.056 46 L HA -0.004 4.335 4.340 -0.002 0.000 0.207 46 L C 3.312 180.109 176.870 -0.122 0.000 1.078 46 L CA 0.900 55.630 54.840 -0.184 0.000 0.749 46 L CB -0.394 41.465 42.059 -0.334 0.000 0.901 46 L HN 0.293 nan 8.230 nan 0.000 0.433 47 A N 0.025 122.785 122.820 -0.100 0.000 2.178 47 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 47 A C 2.216 179.787 177.584 -0.022 0.000 1.157 47 A CA 1.183 53.197 52.037 -0.038 0.000 0.689 47 A CB -0.454 18.551 19.000 0.007 0.000 0.787 47 A HN 0.384 nan 8.150 nan 0.000 0.465 48 R N -1.011 119.469 120.500 -0.034 0.000 2.334 48 R HA 0.326 4.665 4.340 -0.002 0.000 0.216 48 R C 0.063 176.348 176.300 -0.026 0.000 0.905 48 R CA -0.256 55.830 56.100 -0.022 0.000 1.064 48 R CB -0.026 30.262 30.300 -0.020 0.000 1.046 48 R HN 0.414 nan 8.270 nan 0.000 0.508 49 L N -0.521 120.680 121.223 -0.038 0.000 2.490 49 L HA 0.192 4.531 4.340 -0.002 0.000 0.245 49 L C 1.228 178.083 176.870 -0.024 0.000 1.185 49 L CA -0.291 54.528 54.840 -0.035 0.000 0.813 49 L CB 0.124 42.152 42.059 -0.051 0.000 1.233 49 L HN 0.279 nan 8.230 nan 0.000 0.489 50 H N -0.142 118.916 119.070 -0.020 0.000 2.680 50 H HA 0.737 5.292 4.556 -0.002 0.000 0.224 50 H C -0.126 175.195 175.328 -0.011 0.000 1.866 50 H CA 0.024 56.068 56.048 -0.008 0.000 1.302 50 H CB -0.101 29.660 29.762 -0.001 0.000 1.709 50 H HN 0.689 nan 8.280 nan 0.000 0.537 51 A N 1.250 124.058 122.820 -0.020 0.000 2.590 51 A HA 0.494 4.813 4.320 -0.002 0.000 0.296 51 A C -1.602 175.954 177.584 -0.046 0.000 1.050 51 A CA -0.840 51.172 52.037 -0.042 0.000 0.697 51 A CB 0.982 19.932 19.000 -0.084 0.000 1.277 51 A HN 0.507 nan 8.150 nan 0.000 0.411 52 D N 0.303 120.669 120.400 -0.056 0.000 2.339 52 D HA 0.481 5.120 4.640 -0.002 0.000 0.245 52 D C -0.551 175.675 176.300 -0.124 0.000 1.115 52 D CA 0.347 54.327 54.000 -0.033 0.000 0.917 52 D CB 1.586 42.426 40.800 0.068 0.000 1.192 52 D HN 0.486 nan 8.370 nan 0.000 0.428 53 L N 1.795 123.018 121.223 -0.000 0.000 2.356 53 L HA 0.317 4.656 4.340 -0.002 0.000 0.277 53 L C -1.194 175.798 176.870 0.203 0.000 0.996 53 L CA -0.415 54.431 54.840 0.010 0.000 0.822 53 L CB 1.387 43.434 42.059 -0.019 0.000 1.256 53 L HN 0.375 nan 8.230 nan 0.000 0.413 54 H N 5.970 124.993 119.070 -0.078 0.000 2.587 54 H HA 0.461 5.016 4.556 -0.002 0.000 0.325 54 H C -0.755 174.569 175.328 -0.008 0.000 1.012 54 H CA -0.851 55.158 56.048 -0.065 0.000 1.213 54 H CB 1.719 31.441 29.762 -0.066 0.000 1.431 54 H HN 0.496 nan 8.280 nan 0.000 0.492 55 I N 4.014 124.608 120.570 0.040 0.000 2.301 55 I HA 0.083 4.252 4.170 -0.002 0.000 0.292 55 I C -0.170 175.951 176.117 0.007 0.000 1.046 55 I CA -0.272 61.066 61.300 0.063 0.000 1.282 55 I CB 0.417 38.429 38.000 0.020 0.000 1.409 55 I HN 0.511 nan 8.210 nan 0.000 0.484 56 C N 7.104 126.355 119.300 -0.081 0.000 2.271 56 C HA 0.452 4.911 4.460 -0.002 0.000 0.323 56 C C -0.111 174.593 174.990 -0.476 0.000 1.245 56 C CA -0.802 58.006 59.018 -0.350 0.000 1.548 56 C CB -0.867 26.599 27.740 -0.457 0.000 2.214 56 C HN 0.628 nan 8.230 nan 0.000 0.477 57 Y N 0.909 120.948 120.300 -0.434 0.000 2.387 57 Y HA 0.714 5.263 4.550 -0.002 0.000 0.330 57 Y C -0.135 175.625 175.900 -0.233 0.000 1.133 57 Y CA -1.476 56.416 58.100 -0.347 0.000 1.152 57 Y CB 0.112 38.236 38.460 -0.559 0.000 1.215 57 Y HN 0.327 nan 8.280 nan 0.000 0.466 58 V N 5.750 125.705 119.914 0.069 0.000 2.557 58 V HA 0.048 4.167 4.120 -0.002 0.000 0.301 58 V C -1.743 174.447 176.094 0.160 0.000 1.026 58 V CA -1.151 61.171 62.300 0.037 0.000 1.137 58 V CB -0.132 31.734 31.823 0.072 0.000 0.917 58 V HN 0.712 nan 8.190 nan 0.000 0.484 59 P HA 0.383 nan 4.420 nan 0.000 0.271 59 P C 0.202 177.572 177.300 0.116 0.000 1.218 59 P CA 0.340 63.492 63.100 0.087 0.000 0.780 59 P CB 1.391 33.087 31.700 -0.006 0.000 0.901 60 G N 1.324 110.206 108.800 0.136 0.000 2.899 60 G HA2 0.173 4.132 3.960 -0.002 0.000 0.137 60 G HA3 0.173 4.132 3.960 -0.002 0.000 0.137 60 G C -1.143 173.789 174.900 0.053 0.000 1.198 60 G CA -0.386 44.764 45.100 0.082 0.000 1.126 60 G HN 0.363 nan 8.290 nan 0.000 0.589 61 D N 0.707 121.118 120.400 0.018 0.000 2.368 61 D HA 0.437 5.076 4.640 -0.002 0.000 0.240 61 D C 1.469 177.766 176.300 -0.005 0.000 1.169 61 D CA 0.491 54.485 54.000 -0.011 0.000 0.906 61 D CB 1.451 42.222 40.800 -0.049 0.000 1.187 61 D HN 0.480 nan 8.370 nan 0.000 0.435 62 A N 1.318 124.131 122.820 -0.012 0.000 2.172 62 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 62 A C 1.237 178.804 177.584 -0.028 0.000 1.154 62 A CA 1.146 53.179 52.037 -0.006 0.000 0.701 62 A CB -0.283 18.713 19.000 -0.008 0.000 0.789 62 A HN 0.561 nan 8.150 nan 0.000 0.465 63 D N -0.452 119.908 120.400 -0.066 0.000 2.340 63 D HA 0.018 4.657 4.640 -0.002 0.000 0.220 63 D C 1.376 177.580 176.300 -0.160 0.000 1.039 63 D CA 0.023 53.957 54.000 -0.109 0.000 0.866 63 D CB -0.542 40.178 40.800 -0.134 0.000 0.913 63 D HN 0.441 nan 8.370 nan 0.000 0.523 64 L N -0.038 121.105 121.223 -0.133 0.000 2.046 64 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 64 L C -0.357 176.420 176.870 -0.155 0.000 1.077 64 L CA 1.241 55.967 54.840 -0.189 0.000 0.747 64 L CB -1.386 40.603 42.059 -0.117 0.000 0.896 64 L HN 0.072 nan 8.230 nan 0.000 0.432 65 P HA -0.184 nan 4.420 nan 0.000 0.215 65 P C 1.287 178.524 177.300 -0.106 0.000 1.157 65 P CA 1.305 64.368 63.100 -0.062 0.000 0.874 65 P CB 0.027 31.749 31.700 0.037 0.000 0.790 66 E N -0.501 119.645 120.200 -0.090 0.000 2.216 66 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 66 E C 1.825 178.351 176.600 -0.124 0.000 0.988 66 E CA 0.805 57.156 56.400 -0.082 0.000 0.834 66 E CB -0.314 29.351 29.700 -0.058 0.000 0.772 66 E HN 0.350 nan 8.360 nan 0.000 0.479 67 K N -0.191 120.081 120.400 -0.213 0.000 2.057 67 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 67 K C 1.993 178.470 176.600 -0.206 0.000 1.050 67 K CA 0.906 56.997 56.287 -0.327 0.000 0.935 67 K CB -0.164 31.904 32.500 -0.721 0.000 0.715 67 K HN 0.024 nan 8.250 nan 0.000 0.439 68 F N 1.799 121.593 119.950 -0.260 0.000 2.146 68 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 68 F C 2.134 177.655 175.800 -0.466 0.000 1.096 68 F CA 1.396 59.161 58.000 -0.391 0.000 1.275 68 F CB -0.057 38.335 39.000 -1.014 0.000 1.008 68 F HN -0.082 nan 8.300 nan 0.000 0.480 69 K N -0.128 120.121 120.400 -0.252 0.000 2.057 69 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 69 K C 2.269 178.936 176.600 0.112 0.000 1.049 69 K CA 1.280 57.579 56.287 0.019 0.000 0.931 69 K CB -0.570 31.971 32.500 0.067 0.000 0.714 69 K HN 0.226 nan 8.250 nan 0.000 0.440 70 A N 0.746 123.608 122.820 0.070 0.000 2.015 70 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 70 A C 1.813 179.513 177.584 0.193 0.000 1.163 70 A CA 1.041 53.138 52.037 0.100 0.000 0.646 70 A CB -0.517 18.509 19.000 0.044 0.000 0.806 70 A HN 0.567 nan 8.150 nan 0.000 0.448 71 W N 0.116 121.417 121.300 0.002 0.000 2.587 71 W HA 0.126 4.785 4.660 -0.002 0.000 0.307 71 W C 1.459 178.014 176.519 0.059 0.000 1.138 71 W CA 1.431 58.775 57.345 -0.002 0.000 1.450 71 W CB -0.602 28.819 29.460 -0.065 0.000 1.149 71 W HN 0.144 nan 8.180 nan 0.000 0.512 72 L N 0.826 122.008 121.223 -0.067 0.000 2.529 72 L HA 0.392 4.731 4.340 -0.002 0.000 0.223 72 L C 0.838 177.858 176.870 0.251 0.000 1.113 72 L CA 0.620 55.363 54.840 -0.162 0.000 0.861 72 L CB -0.785 41.117 42.059 -0.261 0.000 1.012 72 L HN 0.165 nan 8.230 nan 0.000 0.461 73 G N 0.287 109.304 108.800 0.362 0.000 2.640 73 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.686 73 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.686 73 G C -2.614 172.528 174.900 0.405 0.000 1.229 73 G CA -0.540 44.771 45.100 0.351 0.000 0.796 73 G HN -0.153 nan 8.290 nan 0.000 0.654 74 P HA -0.032 nan 4.420 nan 0.000 0.241 74 P C 1.380 178.733 177.300 0.089 0.000 1.191 74 P CA 1.097 64.313 63.100 0.193 0.000 0.771 74 P CB 0.364 32.127 31.700 0.104 0.000 0.929 75 Q N -1.248 118.494 119.800 -0.097 0.000 2.424 75 Q HA -0.021 4.318 4.340 -0.002 0.000 0.204 75 Q C 0.583 176.372 176.000 -0.352 0.000 0.933 75 Q CA 0.631 56.291 55.803 -0.239 0.000 0.929 75 Q CB -0.681 27.871 28.738 -0.310 0.000 1.037 75 Q HN 0.392 nan 8.270 nan 0.000 0.511 79 A N 1.314 124.144 122.820 0.017 0.000 2.520 79 A HA 0.914 5.233 4.320 -0.002 0.000 0.298 79 A C -1.155 175.981 177.584 -0.747 0.000 1.051 79 A CA -0.407 51.495 52.037 -0.224 0.000 0.690 79 A CB 1.335 20.232 19.000 -0.171 0.000 1.281 79 A HN 1.543 nan 8.150 nan 0.000 0.402 80 A N 1.430 123.722 122.820 -0.881 0.000 2.462 80 A HA 0.503 4.822 4.320 -0.002 0.000 0.243 80 A C 0.381 177.604 177.584 -0.602 0.000 1.076 80 A CA 0.004 51.387 52.037 -1.090 0.000 0.773 80 A CB -0.102 18.567 19.000 -0.551 0.000 1.010 80 A HN 0.839 nan 8.150 nan 0.000 0.493 81 Q N 0.628 120.080 119.800 -0.579 0.000 2.373 81 Q HA 0.286 4.625 4.340 -0.002 0.000 0.255 81 Q C -0.641 175.226 176.000 -0.221 0.000 0.980 81 Q CA 0.467 56.026 55.803 -0.408 0.000 0.882 81 Q CB 0.552 28.995 28.738 -0.493 0.000 1.249 81 Q HN 0.736 nan 8.270 nan 0.000 0.438 82 Q N 0.572 120.314 119.800 -0.096 0.000 2.274 82 Q HA 0.706 5.045 4.340 -0.002 0.000 0.268 82 Q C -0.638 175.455 176.000 0.155 0.000 1.015 82 Q CA -0.711 55.091 55.803 -0.002 0.000 0.775 82 Q CB 2.307 31.035 28.738 -0.017 0.000 1.256 82 Q HN 0.841 nan 8.270 nan 0.000 0.442 83 G N 0.434 109.291 108.800 0.095 0.000 2.350 83 G HA2 0.140 4.099 3.960 -0.002 0.000 0.304 83 G HA3 0.140 4.099 3.960 -0.002 0.000 0.304 83 G C -0.630 174.287 174.900 0.027 0.000 1.421 83 G CA -0.934 44.240 45.100 0.122 0.000 0.934 83 G HN 0.406 nan 8.290 nan 0.000 0.632 84 L N 0.367 121.606 121.223 0.027 0.000 2.109 84 L HA 0.248 4.587 4.340 -0.002 0.000 0.207 84 L C 1.300 178.165 176.870 -0.010 0.000 1.086 84 L CA 2.458 57.309 54.840 0.019 0.000 0.760 84 L CB -0.382 41.703 42.059 0.043 0.000 0.910 84 L HN 0.857 nan 8.230 nan 0.000 0.437 85 D N -3.731 116.633 120.400 -0.060 0.000 2.732 85 D HA 0.174 4.813 4.640 -0.002 0.000 0.292 85 D C 0.647 176.761 176.300 -0.309 0.000 1.135 85 D CA -0.719 53.203 54.000 -0.129 0.000 1.071 85 D CB 0.362 41.132 40.800 -0.050 0.000 1.457 85 D HN -0.213 nan 8.370 nan 0.000 0.547 86 L N 0.320 121.234 121.223 -0.515 0.000 2.141 86 L HA 0.199 4.538 4.340 -0.002 0.000 0.209 86 L C 2.006 178.342 176.870 -0.890 0.000 1.094 86 L CA 2.422 56.890 54.840 -0.621 0.000 0.763 86 L CB -0.920 40.773 42.059 -0.610 0.000 0.908 86 L HN 0.690 nan 8.230 nan 0.000 0.437 87 G N -1.336 106.661 108.800 -1.338 0.000 2.404 87 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.215 87 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.215 87 G C 1.400 176.055 174.900 -0.407 0.000 1.174 87 G CA 0.421 45.098 45.100 -0.706 0.000 0.780 87 G HN 0.361 nan 8.290 nan 0.000 0.537 88 E N 0.868 120.864 120.200 -0.339 0.000 2.077 88 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 88 E C 1.727 177.971 176.600 -0.594 0.000 0.989 88 E CA 0.367 56.486 56.400 -0.469 0.000 0.800 88 E CB -0.148 29.384 29.700 -0.281 0.000 0.746 88 E HN 0.405 nan 8.360 nan 0.000 0.452 92 H N 1.093 120.145 119.070 -0.031 0.000 2.387 92 H HA 0.100 4.655 4.556 -0.002 0.000 0.299 92 H C 1.206 176.542 175.328 0.012 0.000 1.090 92 H CA 0.736 56.793 56.048 0.016 0.000 1.332 92 H CB 0.141 29.898 29.762 -0.007 0.000 1.386 92 H HN 0.307 nan 8.280 nan 0.000 0.516 96 K N 0.898 121.344 120.400 0.077 0.000 2.057 96 K HA 0.176 4.495 4.320 -0.002 0.000 0.207 96 K C 1.667 178.307 176.600 0.066 0.000 1.049 96 K CA 1.945 58.275 56.287 0.072 0.000 0.931 96 K CB -0.521 32.018 32.500 0.065 0.000 0.714 96 K HN 0.294 nan 8.250 nan 0.000 0.440 97 A N -0.211 122.588 122.820 -0.035 0.000 1.902 97 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 97 A C 1.977 179.584 177.584 0.037 0.000 1.181 97 A CA 1.352 53.365 52.037 -0.040 0.000 0.623 97 A CB -0.778 18.005 19.000 -0.362 0.000 0.818 97 A HN 0.342 nan 8.150 nan 0.000 0.443 98 F N 0.715 120.688 119.950 0.038 0.000 2.146 98 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 98 F C 1.983 177.807 175.800 0.041 0.000 1.096 98 F CA 1.251 59.266 58.000 0.026 0.000 1.275 98 F CB -0.630 38.336 39.000 -0.056 0.000 1.008 98 F HN 0.199 nan 8.300 nan 0.000 0.480 99 D N 0.069 120.599 120.400 0.216 0.000 2.182 99 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 99 D C 1.608 177.957 176.300 0.083 0.000 0.986 99 D CA 1.280 55.359 54.000 0.132 0.000 0.847 99 D CB -0.435 40.430 40.800 0.107 0.000 0.942 99 D HN 0.224 nan 8.370 nan 0.000 0.467 100 D N -0.841 119.609 120.400 0.083 0.000 2.348 100 D HA 0.058 4.697 4.640 -0.002 0.000 0.216 100 D C 1.601 177.835 176.300 -0.109 0.000 0.970 100 D CA 1.146 55.155 54.000 0.015 0.000 0.889 100 D CB 0.261 41.113 40.800 0.087 0.000 0.912 100 D HN 0.346 nan 8.370 nan 0.000 0.524 101 G N -0.672 108.098 108.800 -0.050 0.000 2.184 101 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.206 101 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.206 101 G C -0.107 174.722 174.900 -0.119 0.000 0.995 101 G CA -0.533 44.513 45.100 -0.090 0.000 0.651 101 G HN 0.225 nan 8.290 nan 0.000 0.511 102 Y N 0.748 121.082 120.300 0.057 0.000 2.480 102 Y HA 0.393 4.942 4.550 -0.001 0.000 0.338 102 Y C 1.548 177.553 175.900 0.175 0.000 1.220 102 Y CA 0.650 58.774 58.100 0.041 0.000 1.430 102 Y CB 0.836 39.237 38.460 -0.098 0.000 1.311 102 Y HN 0.175 nan 8.280 nan 0.000 0.575 103 D N 0.836 121.413 120.400 0.295 0.000 2.216 103 D HA 0.040 4.679 4.640 -0.002 0.000 0.208 103 D C -0.170 176.323 176.300 0.321 0.000 0.960 103 D CA 0.843 54.992 54.000 0.249 0.000 0.861 103 D CB 0.402 41.284 40.800 0.137 0.000 0.985 103 D HN 0.505 nan 8.370 nan 0.000 0.493 104 R N -0.378 120.279 120.500 0.261 0.000 2.574 104 R HA 0.616 4.955 4.340 -0.002 0.000 0.288 104 R C -1.606 174.722 176.300 0.046 0.000 1.004 104 R CA -0.793 55.427 56.100 0.200 0.000 0.895 104 R CB 2.942 33.302 30.300 0.100 0.000 1.191 104 R HN -0.165 nan 8.270 nan 0.000 0.444 105 V N 3.320 123.238 119.914 0.006 0.000 2.686 105 V HA 0.458 4.577 4.120 -0.002 0.000 0.306 105 V C -0.486 175.544 176.094 -0.107 0.000 1.065 105 V CA -0.898 61.271 62.300 -0.218 0.000 0.894 105 V CB 2.120 33.574 31.823 -0.615 0.000 1.004 105 V HN 0.583 nan 8.190 nan 0.000 0.424 106 V N 3.636 123.467 119.914 -0.138 0.000 2.555 106 V HA 0.834 4.953 4.120 -0.002 0.000 0.302 106 V C -0.715 175.320 176.094 -0.097 0.000 1.038 106 V CA -0.559 61.686 62.300 -0.091 0.000 0.887 106 V CB 1.707 33.484 31.823 -0.077 0.000 0.991 106 V HN 0.811 nan 8.190 nan 0.000 0.434 110 S N -1.193 114.681 115.700 0.290 0.000 2.754 110 S HA 0.311 4.780 4.470 -0.002 0.000 0.247 110 S C -0.410 174.486 174.600 0.492 0.000 1.031 110 S CA -0.179 58.257 58.200 0.393 0.000 1.014 110 S CB 0.640 63.937 63.200 0.162 0.000 0.918 110 S HN 0.383 nan 8.310 nan 0.000 0.519 111 D N 2.309 122.925 120.400 0.359 0.000 2.424 111 D HA 0.248 4.887 4.640 -0.002 0.000 0.220 111 D C 0.510 176.892 176.300 0.136 0.000 1.150 111 D CA 0.107 54.318 54.000 0.352 0.000 0.831 111 D CB 0.590 41.541 40.800 0.251 0.000 0.981 111 D HN 0.683 nan 8.370 nan 0.000 0.500 112 I N -2.042 118.559 120.570 0.051 0.000 2.954 112 I HA 0.306 4.475 4.170 -0.002 0.000 0.312 112 I C -2.085 173.952 176.117 -0.134 0.000 1.391 112 I CA -1.782 59.473 61.300 -0.075 0.000 0.906 112 I CB 1.543 39.415 38.000 -0.215 0.000 2.079 112 I HN -0.369 nan 8.210 nan 0.000 0.618 113 P HA -0.156 nan 4.420 nan 0.000 0.222 113 P C 0.590 177.741 177.300 -0.248 0.000 1.147 113 P CA 1.319 64.303 63.100 -0.193 0.000 0.790 113 P CB 0.088 31.563 31.700 -0.376 0.000 0.780 114 D N -2.208 117.869 120.400 -0.539 0.000 2.325 114 D HA -0.089 4.550 4.640 -0.002 0.000 0.225 114 D C 0.244 176.454 176.300 -0.149 0.000 1.096 114 D CA -0.791 52.842 54.000 -0.612 0.000 0.844 114 D CB -1.210 39.065 40.800 -0.876 0.000 0.925 114 D HN 0.123 nan 8.370 nan 0.000 0.513 115 Y N 2.738 122.807 120.300 -0.384 0.000 2.544 115 Y HA 0.228 4.778 4.550 0.000 0.000 0.330 115 Y C -2.121 173.517 175.900 -0.437 0.000 1.136 115 Y CA -2.171 55.485 58.100 -0.741 0.000 1.417 115 Y CB 0.586 38.535 38.460 -0.853 0.000 1.229 115 Y HN -0.109 nan 8.280 nan 0.000 0.532 116 P HA 0.065 nan 4.420 nan 0.000 0.276 116 P C 0.078 177.174 177.300 -0.340 0.000 1.243 116 P CA 0.010 62.854 63.100 -0.427 0.000 0.768 116 P CB 0.818 32.298 31.700 -0.366 0.000 0.856 117 C N 2.291 121.501 119.300 -0.150 0.000 2.422 117 C HA -0.088 4.371 4.460 -0.002 0.000 0.286 117 C C 2.303 177.245 174.990 -0.080 0.000 1.412 117 C CA 0.578 59.546 59.018 -0.083 0.000 1.786 117 C CB -1.298 26.400 27.740 -0.069 0.000 1.835 117 C HN 0.625 nan 8.230 nan 0.000 0.533 118 E N 1.290 121.426 120.200 -0.106 0.000 2.274 118 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 118 E C 1.782 178.333 176.600 -0.080 0.000 0.996 118 E CA 0.938 57.291 56.400 -0.078 0.000 0.840 118 E CB -0.563 29.096 29.700 -0.068 0.000 0.772 118 E HN 0.628 nan 8.360 nan 0.000 0.491 119 L N 0.918 122.053 121.223 -0.147 0.000 2.217 119 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 119 L C 2.526 179.428 176.870 0.052 0.000 1.107 119 L CA 0.400 55.183 54.840 -0.096 0.000 0.783 119 L CB -0.170 41.708 42.059 -0.301 0.000 0.919 119 L HN -0.013 nan 8.230 nan 0.000 0.442 120 V N -0.493 119.468 119.914 0.078 0.000 2.358 120 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 120 V C 2.406 178.506 176.094 0.009 0.000 1.047 120 V CA 1.652 63.992 62.300 0.067 0.000 1.035 120 V CB -0.416 31.427 31.823 0.032 0.000 0.658 120 V HN 0.403 nan 8.190 nan 0.000 0.452 121 Q N 0.873 120.668 119.800 -0.008 0.000 2.084 121 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 121 Q C 2.220 178.221 176.000 0.002 0.000 0.978 121 Q CA 2.144 57.941 55.803 -0.011 0.000 0.844 121 Q CB -0.416 28.312 28.738 -0.016 0.000 0.898 121 Q HN 0.610 nan 8.270 nan 0.000 0.426 122 K N -0.766 119.636 120.400 0.004 0.000 2.032 122 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 122 K C 1.913 178.524 176.600 0.018 0.000 1.048 122 K CA 1.343 57.640 56.287 0.016 0.000 0.927 122 K CB -0.387 32.118 32.500 0.010 0.000 0.712 122 K HN 0.264 nan 8.250 nan 0.000 0.441 123 A N 1.323 124.149 122.820 0.011 0.000 1.883 123 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 123 A C 2.153 179.732 177.584 -0.010 0.000 1.186 123 A CA 1.626 53.656 52.037 -0.011 0.000 0.624 123 A CB -0.743 18.251 19.000 -0.011 0.000 0.822 123 A HN 0.350 nan 8.150 nan 0.000 0.444 124 L N -0.347 120.871 121.223 -0.007 0.000 2.046 124 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 124 L C 2.386 179.258 176.870 0.003 0.000 1.077 124 L CA 1.277 56.112 54.840 -0.008 0.000 0.747 124 L CB -0.647 41.401 42.059 -0.018 0.000 0.896 124 L HN 0.376 nan 8.230 nan 0.000 0.432 125 N N -0.002 118.709 118.700 0.017 0.000 2.084 125 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 125 N C 1.461 177.006 175.510 0.058 0.000 1.030 125 N CA 1.471 54.542 53.050 0.035 0.000 0.849 125 N CB -0.439 38.086 38.487 0.063 0.000 1.012 125 N HN 0.281 nan 8.380 nan 0.000 0.423 126 D N 0.612 121.075 120.400 0.105 0.000 2.219 126 D HA -0.023 4.616 4.640 -0.002 0.000 0.205 126 D C 1.836 178.271 176.300 0.225 0.000 0.970 126 D CA 0.225 54.364 54.000 0.233 0.000 0.851 126 D CB -0.207 40.664 40.800 0.119 0.000 0.943 126 D HN 0.234 nan 8.370 nan 0.000 0.488 127 L N 0.559 121.829 121.223 0.078 0.000 2.549 127 L HA -0.133 4.206 4.340 -0.002 0.000 0.230 127 L C 2.048 178.913 176.870 -0.009 0.000 1.162 127 L CA 0.624 55.506 54.840 0.069 0.000 0.834 127 L CB -0.175 41.910 42.059 0.044 0.000 0.947 127 L HN 0.014 nan 8.230 nan 0.000 0.452 128 Q N -1.097 118.591 119.800 -0.187 0.000 2.369 128 Q HA -0.105 4.234 4.340 -0.002 0.000 0.206 128 Q C 1.090 176.825 176.000 -0.442 0.000 0.963 128 Q CA 0.811 56.377 55.803 -0.394 0.000 0.894 128 Q CB 0.216 28.565 28.738 -0.648 0.000 0.965 128 Q HN 0.636 nan 8.270 nan 0.000 0.475 129 H N -2.555 116.569 119.070 0.091 0.000 3.058 129 H HA 0.204 4.758 4.556 -0.002 0.000 0.266 129 H C -0.482 174.748 175.328 -0.164 0.000 1.135 129 H CA 0.100 56.127 56.048 -0.036 0.000 1.174 129 H CB 0.624 30.336 29.762 -0.084 0.000 1.581 129 H HN 0.089 nan 8.280 nan 0.000 0.553 130 Y N 0.601 120.950 120.300 0.082 0.000 2.570 130 Y HA 0.197 4.746 4.550 -0.002 0.000 0.345 130 Y C 1.028 176.947 175.900 0.030 0.000 1.014 130 Y CA -0.942 57.187 58.100 0.049 0.000 1.063 130 Y CB 1.679 40.157 38.460 0.030 0.000 1.272 130 Y HN -0.160 nan 8.280 nan 0.000 0.477 131 D N 0.879 121.398 120.400 0.199 0.000 2.194 131 D HA 0.166 4.805 4.640 -0.002 0.000 0.204 131 D C 0.145 176.527 176.300 0.136 0.000 0.964 131 D CA 1.010 55.104 54.000 0.157 0.000 0.846 131 D CB 0.390 41.272 40.800 0.138 0.000 0.962 131 D HN 0.465 nan 8.370 nan 0.000 0.490 132 A N -0.327 122.505 122.820 0.019 0.000 2.606 132 A HA 0.731 5.050 4.320 -0.002 0.000 0.293 132 A C -1.575 175.857 177.584 -0.253 0.000 1.082 132 A CA -0.287 51.588 52.037 -0.271 0.000 0.685 132 A CB 1.912 20.619 19.000 -0.488 0.000 1.284 132 A HN 0.068 nan 8.150 nan 0.000 0.408 133 A N 0.264 122.866 122.820 -0.363 0.000 2.475 133 A HA 0.877 5.196 4.320 -0.002 0.000 0.301 133 A C -1.116 176.269 177.584 -0.331 0.000 1.059 133 A CA -0.389 51.471 52.037 -0.296 0.000 0.710 133 A CB 1.155 20.021 19.000 -0.222 0.000 1.288 133 A HN 1.710 nan 8.150 nan 0.000 0.408 134 I N 0.786 121.199 120.570 -0.261 0.000 2.722 134 I HA 0.627 4.796 4.170 -0.002 0.000 0.292 134 I C -0.169 175.829 176.117 -0.198 0.000 1.267 134 I CA -0.364 60.780 61.300 -0.260 0.000 1.036 134 I CB 2.183 40.027 38.000 -0.259 0.000 1.281 134 I HN 0.838 nan 8.210 nan 0.000 0.423 135 G N 6.863 115.423 108.800 -0.399 0.000 2.502 135 G HA2 0.644 4.603 3.960 -0.002 0.000 0.311 135 G HA3 0.644 4.603 3.960 -0.002 0.000 0.311 135 G C -3.102 171.517 174.900 -0.467 0.000 1.270 135 G CA -1.395 43.295 45.100 -0.684 0.000 0.948 135 G HN 0.289 nan 8.290 nan 0.000 0.487 136 P HA 0.363 nan 4.420 nan 0.000 0.276 136 P C -0.100 177.349 177.300 0.249 0.000 1.235 136 P CA -0.059 62.930 63.100 -0.186 0.000 0.772 136 P CB 1.496 32.895 31.700 -0.503 0.000 0.871 137 A N 2.813 125.786 122.820 0.256 0.000 2.295 137 A HA 0.434 4.753 4.320 -0.002 0.000 0.318 137 A C 0.638 178.437 177.584 0.358 0.000 1.134 137 A CA -0.387 51.875 52.037 0.374 0.000 0.827 137 A CB -0.077 19.106 19.000 0.305 0.000 1.136 137 A HN 0.393 nan 8.150 nan 0.000 0.493 138 F N 0.954 120.954 119.950 0.083 0.000 2.250 138 F HA -0.139 4.386 4.527 -0.003 0.000 0.301 138 F C 2.028 177.851 175.800 0.037 0.000 1.077 138 F CA 1.935 59.955 58.000 0.033 0.000 1.348 138 F CB -0.426 38.585 39.000 0.019 0.000 1.040 138 F HN 0.724 nan 8.300 nan 0.000 0.509 139 D N -1.412 119.143 120.400 0.259 0.000 2.349 139 D HA 0.132 4.771 4.640 -0.002 0.000 0.224 139 D C 1.894 178.273 176.300 0.132 0.000 1.029 139 D CA 1.012 55.113 54.000 0.169 0.000 0.879 139 D CB -0.194 40.693 40.800 0.145 0.000 0.906 139 D HN 0.356 nan 8.370 nan 0.000 0.528 140 G N -1.411 107.469 108.800 0.133 0.000 2.201 140 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.212 140 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.212 140 G C 0.625 175.630 174.900 0.175 0.000 0.994 140 G CA 0.053 45.228 45.100 0.124 0.000 0.644 140 G HN 0.797 nan 8.290 nan 0.000 0.508 141 G N -0.507 108.396 108.800 0.171 0.000 2.940 141 G HA2 0.798 4.757 3.960 -0.002 0.000 0.164 141 G HA3 0.798 4.757 3.960 -0.002 0.000 0.164 141 G C -0.423 174.652 174.900 0.293 0.000 1.326 141 G CA -0.254 44.961 45.100 0.191 0.000 1.020 141 G HN 1.284 nan 8.290 nan 0.000 0.586 142 Y N -2.134 118.297 120.300 0.219 0.000 2.492 142 Y HA 0.561 5.110 4.550 -0.002 0.000 0.346 142 Y C 0.088 176.050 175.900 0.102 0.000 0.997 142 Y CA -1.657 56.520 58.100 0.128 0.000 1.025 142 Y CB 1.217 39.766 38.460 0.148 0.000 1.263 142 Y HN 0.635 nan 8.280 nan 0.000 0.454 143 Y N 1.743 122.171 120.300 0.213 0.000 2.478 143 Y HA 0.577 5.127 4.550 -0.001 0.000 0.261 143 Y C -0.677 175.249 175.900 0.043 0.000 1.127 143 Y CA -0.682 57.458 58.100 0.067 0.000 1.288 143 Y CB 0.583 39.025 38.460 -0.030 0.000 1.084 143 Y HN 0.573 nan 8.280 nan 0.000 0.530 144 L N 1.017 122.090 121.223 -0.251 0.000 2.472 144 L HA 0.648 4.987 4.340 -0.002 0.000 0.260 144 L C -1.894 174.905 176.870 -0.118 0.000 0.963 144 L CA -1.124 53.619 54.840 -0.161 0.000 0.829 144 L CB 2.783 44.678 42.059 -0.274 0.000 1.348 144 L HN 0.172 nan 8.230 nan 0.000 0.408 145 I N 3.057 123.594 120.570 -0.055 0.000 2.619 145 I HA 0.844 5.013 4.170 -0.002 0.000 0.292 145 I C -0.757 175.289 176.117 -0.119 0.000 1.100 145 I CA -0.229 60.974 61.300 -0.162 0.000 1.043 145 I CB 2.070 40.006 38.000 -0.107 0.000 1.239 145 I HN 0.697 nan 8.210 nan 0.000 0.420 146 G N 5.497 114.136 108.800 -0.267 0.000 2.660 146 G HA2 0.741 4.700 3.960 -0.002 0.000 0.294 146 G HA3 0.741 4.700 3.960 -0.002 0.000 0.294 146 G C -1.982 172.702 174.900 -0.361 0.000 1.369 146 G CA -0.394 44.607 45.100 -0.164 0.000 0.912 146 G HN 0.407 nan 8.290 nan 0.000 0.479 147 F N -0.602 119.446 119.950 0.164 0.000 2.626 147 F HA 0.597 5.123 4.527 -0.001 0.000 0.311 147 F C 0.517 176.480 175.800 0.272 0.000 1.088 147 F CA -0.961 57.180 58.000 0.235 0.000 0.949 147 F CB 2.269 41.498 39.000 0.382 0.000 1.322 147 F HN 0.251 nan 8.300 nan 0.000 0.461 148 R N 0.904 121.630 120.500 0.377 0.000 2.531 148 R HA 0.253 4.592 4.340 -0.002 0.000 0.273 148 R C 1.122 177.429 176.300 0.012 0.000 1.070 148 R CA -0.632 55.600 56.100 0.222 0.000 1.112 148 R CB 1.044 31.422 30.300 0.129 0.000 1.049 148 R HN 0.681 nan 8.270 nan 0.000 0.508 149 K N 1.612 121.938 120.400 -0.124 0.000 2.063 149 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 149 K C 0.744 177.117 176.600 -0.379 0.000 1.048 149 K CA 2.055 57.944 56.287 -0.664 0.000 0.928 149 K CB 0.086 32.438 32.500 -0.246 0.000 0.713 149 K HN 0.655 nan 8.250 nan 0.000 0.442 150 D N -0.750 119.566 120.400 -0.140 0.000 2.363 150 D HA -0.045 4.594 4.640 -0.002 0.000 0.226 150 D C 0.615 176.891 176.300 -0.039 0.000 1.020 150 D CA 0.419 54.375 54.000 -0.072 0.000 0.892 150 D CB 0.529 41.312 40.800 -0.028 0.000 0.900 150 D HN 0.043 nan 8.370 nan 0.000 0.531 151 S N -0.435 115.255 115.700 -0.016 0.000 2.733 151 S HA 0.087 4.556 4.470 -0.002 0.000 0.247 151 S C 0.028 174.666 174.600 0.062 0.000 1.043 151 S CA -0.739 57.497 58.200 0.061 0.000 1.066 151 S CB 0.223 63.521 63.200 0.164 0.000 1.045 151 S HN 0.216 nan 8.310 nan 0.000 0.586 152 F N 3.240 123.012 119.950 -0.296 0.000 2.590 152 F HA 0.167 4.693 4.527 -0.002 0.000 0.389 152 F C -0.261 175.241 175.800 -0.496 0.000 1.049 152 F CA -1.035 56.615 58.000 -0.583 0.000 1.199 152 F CB -0.144 38.481 39.000 -0.624 0.000 1.058 152 F HN 0.077 nan 8.300 nan 0.000 0.556 153 C N 10.368 129.027 119.300 -1.068 0.000 2.492 153 C HA 0.250 4.709 4.460 -0.002 0.000 0.284 153 C C -0.947 173.481 174.990 -0.936 0.000 1.082 153 C CA -0.933 57.620 59.018 -0.775 0.000 1.555 153 C CB 0.318 27.866 27.740 -0.320 0.000 1.798 153 C HN 0.683 nan 8.230 nan 0.000 0.413 154 P HA -0.131 nan 4.420 nan 0.000 0.221 154 P C 0.827 178.039 177.300 -0.145 0.000 1.145 154 P CA 1.492 64.248 63.100 -0.572 0.000 0.795 154 P CB 0.329 31.779 31.700 -0.416 0.000 0.775 155 D N -0.139 120.137 120.400 -0.208 0.000 2.265 155 D HA -0.125 4.514 4.640 -0.002 0.000 0.208 155 D C 1.861 178.109 176.300 -0.086 0.000 0.977 155 D CA 1.028 54.972 54.000 -0.093 0.000 0.871 155 D CB -0.781 39.956 40.800 -0.104 0.000 0.925 155 D HN 0.163 nan 8.370 nan 0.000 0.485 156 V N -1.984 117.804 119.914 -0.209 0.000 3.026 156 V HA -0.147 3.972 4.120 -0.002 0.000 0.265 156 V C 1.446 177.419 176.094 -0.202 0.000 1.121 156 V CA 1.195 63.349 62.300 -0.243 0.000 1.142 156 V CB -0.953 30.687 31.823 -0.305 0.000 0.730 156 V HN -0.032 nan 8.190 nan 0.000 0.503 157 F N 0.202 120.270 119.950 0.196 0.000 2.749 157 F HA 0.409 4.935 4.527 -0.002 0.000 0.300 157 F C 0.706 176.708 175.800 0.338 0.000 1.103 157 F CA -0.842 57.373 58.000 0.358 0.000 1.342 157 F CB -0.115 39.044 39.000 0.263 0.000 1.098 157 F HN 0.189 nan 8.300 nan 0.000 0.586 158 D N -0.210 120.364 120.400 0.291 0.000 2.210 158 D HA 0.431 5.070 4.640 -0.002 0.000 0.249 158 D C 1.219 177.592 176.300 0.122 0.000 1.078 158 D CA 0.489 54.613 54.000 0.207 0.000 0.875 158 D CB 1.366 42.237 40.800 0.119 0.000 1.175 158 D HN 0.234 nan 8.370 nan 0.000 0.440 159 G N 1.546 110.415 108.800 0.114 0.000 2.143 159 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 159 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 159 G C 0.241 175.097 174.900 -0.074 0.000 0.991 159 G CA -0.252 44.864 45.100 0.026 0.000 0.689 159 G HN 0.432 nan 8.290 nan 0.000 0.522 160 I N 0.572 121.046 120.570 -0.159 0.000 2.472 160 I HA 0.587 4.756 4.170 -0.002 0.000 0.290 160 I C 1.334 177.057 176.117 -0.657 0.000 1.016 160 I CA 0.305 61.268 61.300 -0.562 0.000 1.348 160 I CB 1.067 38.382 38.000 -1.142 0.000 1.417 160 I HN 0.335 nan 8.210 nan 0.000 0.521 161 R N 6.362 126.563 120.500 -0.499 0.000 3.266 161 R HA 0.182 4.521 4.340 -0.002 0.000 0.224 161 R C -1.046 175.089 176.300 -0.273 0.000 1.525 161 R CA -0.555 55.379 56.100 -0.277 0.000 1.364 161 R CB -1.370 28.846 30.300 -0.141 0.000 1.276 161 R HN 0.613 nan 8.270 nan 0.000 0.660 162 W N 0.191 121.520 121.300 0.049 0.000 2.347 162 W HA 0.344 5.003 4.660 -0.002 0.000 0.333 162 W C 1.483 178.022 176.519 0.034 0.000 1.383 162 W CA 1.514 58.884 57.345 0.042 0.000 1.283 162 W CB 0.687 30.173 29.460 0.043 0.000 1.253 162 W HN 0.891 nan 8.180 nan 0.000 0.563 163 G N 0.769 109.702 108.800 0.222 0.000 2.189 163 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.267 163 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.267 163 G C 0.520 175.468 174.900 0.080 0.000 0.975 163 G CA 0.782 45.966 45.100 0.140 0.000 0.644 163 G HN 0.780 nan 8.290 nan 0.000 0.537 164 E N -1.151 119.077 120.200 0.047 0.000 2.526 164 E HA 0.816 5.165 4.350 -0.002 0.000 0.208 164 E C 0.942 177.544 176.600 0.003 0.000 0.997 164 E CA 1.780 58.194 56.400 0.023 0.000 0.961 164 E CB 0.403 30.111 29.700 0.013 0.000 1.030 164 E HN 2.335 nan 8.360 nan 0.000 0.483 165 A N -0.098 122.718 122.820 -0.005 0.000 2.467 165 A HA 0.564 4.883 4.320 -0.002 0.000 0.301 165 A C -1.909 175.678 177.584 0.005 0.000 1.126 165 A CA -0.522 51.510 52.037 -0.008 0.000 0.632 165 A CB 0.626 19.605 19.000 -0.036 0.000 1.331 165 A HN 0.037 nan 8.150 nan 0.000 0.482 166 D N 1.463 121.874 120.400 0.018 0.000 2.316 166 D HA 0.376 5.015 4.640 -0.002 0.000 0.245 166 D C 1.325 177.652 176.300 0.045 0.000 1.171 166 D CA 0.342 54.376 54.000 0.056 0.000 0.856 166 D CB 1.567 42.412 40.800 0.077 0.000 1.090 166 D HN 0.745 nan 8.370 nan 0.000 0.476 167 V N 1.532 121.483 119.914 0.063 0.000 3.590 167 V HA -0.032 4.087 4.120 -0.002 0.000 0.265 167 V C 1.880 178.074 176.094 0.167 0.000 1.239 167 V CA 0.356 62.662 62.300 0.010 0.000 1.117 167 V CB -0.903 30.835 31.823 -0.142 0.000 0.818 167 V HN 0.456 nan 8.190 nan 0.000 0.451 168 Y N 1.693 122.081 120.300 0.148 0.000 2.114 168 Y HA -0.170 4.379 4.550 -0.001 0.000 0.284 168 Y C 2.742 178.682 175.900 0.066 0.000 1.143 168 Y CA 2.462 60.672 58.100 0.184 0.000 1.135 168 Y CB -0.144 38.420 38.460 0.172 0.000 0.980 168 Y HN 0.200 nan 8.280 nan 0.000 0.499 169 Q N -0.087 119.742 119.800 0.049 0.000 2.020 169 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 169 Q C -0.167 175.758 176.000 -0.125 0.000 0.982 169 Q CA 2.056 57.817 55.803 -0.071 0.000 0.838 169 Q CB -1.943 26.825 28.738 0.050 0.000 0.899 169 Q HN 0.421 nan 8.270 nan 0.000 0.423 170 P HA -0.090 nan 4.420 nan 0.000 0.218 170 P C 1.252 178.477 177.300 -0.125 0.000 1.148 170 P CA 1.476 64.520 63.100 -0.094 0.000 0.822 170 P CB -0.184 31.460 31.700 -0.094 0.000 0.784 171 T N -0.071 114.395 114.554 -0.145 0.000 2.737 171 T HA -0.094 4.255 4.350 -0.002 0.000 0.265 171 T C 1.819 176.365 174.700 -0.257 0.000 1.038 171 T CA 1.869 63.862 62.100 -0.177 0.000 1.144 171 T CB -1.053 67.732 68.868 -0.139 0.000 0.866 171 T HN 0.022 nan 8.240 nan 0.000 0.434 172 V N 0.866 120.554 119.914 -0.376 0.000 2.626 172 V HA 0.005 4.124 4.120 -0.002 0.000 0.252 172 V C 2.571 178.544 176.094 -0.202 0.000 1.067 172 V CA 1.980 64.068 62.300 -0.354 0.000 1.081 172 V CB -1.723 29.804 31.823 -0.493 0.000 0.686 172 V HN 0.574 nan 8.190 nan 0.000 0.468 173 E N 1.423 121.523 120.200 -0.167 0.000 2.047 173 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 173 E C 1.549 178.094 176.600 -0.091 0.000 0.987 173 E CA 1.293 57.630 56.400 -0.105 0.000 0.799 173 E CB -0.389 29.260 29.700 -0.085 0.000 0.752 173 E HN 0.808 nan 8.360 nan 0.000 0.449 177 R N 1.301 121.777 120.500 -0.039 0.000 2.241 177 R HA 0.146 4.485 4.340 -0.002 0.000 0.224 177 R C 2.086 178.368 176.300 -0.030 0.000 1.101 177 R CA 1.351 57.430 56.100 -0.034 0.000 0.995 177 R CB -0.021 30.256 30.300 -0.038 0.000 0.870 177 R HN 0.542 nan 8.270 nan 0.000 0.463 178 A N 0.679 123.482 122.820 -0.030 0.000 2.275 178 A HA 0.221 4.540 4.320 -0.002 0.000 0.212 178 A C 1.213 178.790 177.584 -0.012 0.000 1.201 178 A CA 0.524 52.546 52.037 -0.025 0.000 0.843 178 A CB -0.206 18.779 19.000 -0.026 0.000 0.873 178 A HN 0.356 nan 8.150 nan 0.000 0.492 179 R N -0.757 119.737 120.500 -0.010 0.000 3.531 179 R HA -0.159 4.180 4.340 -0.002 0.000 0.280 179 R C -0.208 176.099 176.300 0.011 0.000 1.130 179 R CA 1.473 57.572 56.100 -0.002 0.000 0.757 179 R CB -3.204 27.092 30.300 -0.005 0.000 1.218 179 R HN 0.591 nan 8.270 nan 0.000 0.454 180 L N 0.028 121.262 121.223 0.019 0.000 2.334 180 L HA 0.423 4.762 4.340 -0.002 0.000 0.277 180 L C 0.930 177.826 176.870 0.043 0.000 1.075 180 L CA -0.614 54.252 54.840 0.043 0.000 0.804 180 L CB 1.932 44.031 42.059 0.066 0.000 1.174 180 L HN 0.562 nan 8.230 nan 0.000 0.438 181 E N 2.293 122.535 120.200 0.069 0.000 2.130 181 E HA 0.355 4.704 4.350 -0.002 0.000 0.284 181 E C -1.408 175.311 176.600 0.198 0.000 1.018 181 E CA -0.514 55.954 56.400 0.114 0.000 0.817 181 E CB 1.175 30.921 29.700 0.076 0.000 1.078 181 E HN 0.302 nan 8.360 nan 0.000 0.396 182 V N 5.937 125.942 119.914 0.151 0.000 2.417 182 V HA 0.247 4.366 4.120 -0.002 0.000 0.291 182 V C -0.291 175.770 176.094 -0.054 0.000 1.024 182 V CA -0.916 61.401 62.300 0.028 0.000 0.861 182 V CB 1.394 33.181 31.823 -0.060 0.000 0.985 182 V HN 0.634 nan 8.190 nan 0.000 0.436 183 L N 4.641 125.669 121.223 -0.326 0.000 2.290 183 L HA 0.451 4.790 4.340 -0.002 0.000 0.284 183 L C 0.051 176.764 176.870 -0.262 0.000 1.078 183 L CA 0.495 54.998 54.840 -0.562 0.000 0.815 183 L CB 1.143 42.642 42.059 -0.934 0.000 1.162 183 L HN 0.814 nan 8.230 nan 0.000 0.435 184 Q N 3.806 123.515 119.800 -0.152 0.000 2.314 184 Q HA 0.428 4.767 4.340 -0.002 0.000 0.259 184 Q C -1.139 174.851 176.000 -0.016 0.000 0.951 184 Q CA -0.821 54.956 55.803 -0.043 0.000 0.909 184 Q CB 1.134 29.891 28.738 0.033 0.000 1.236 184 Q HN 0.644 nan 8.270 nan 0.000 0.444 185 L N 5.424 126.654 121.223 0.012 0.000 2.479 185 L HA 0.487 4.826 4.340 -0.002 0.000 0.249 185 L C -2.025 174.971 176.870 0.209 0.000 1.178 185 L CA -1.856 53.048 54.840 0.107 0.000 0.811 185 L CB -0.055 42.096 42.059 0.152 0.000 1.187 185 L HN 0.652 nan 8.230 nan 0.000 0.480 186 P HA 0.071 nan 4.420 nan 0.000 0.269 186 P C -1.282 176.326 177.300 0.513 0.000 1.215 186 P CA -0.349 62.968 63.100 0.362 0.000 0.780 186 P CB 0.295 32.240 31.700 0.408 0.000 0.898 187 D N 1.045 121.687 120.400 0.403 0.000 2.414 187 D HA 0.091 4.730 4.640 -0.002 0.000 0.242 187 D C -0.424 176.252 176.300 0.627 0.000 1.129 187 D CA 0.768 55.062 54.000 0.490 0.000 0.885 187 D CB 0.254 41.265 40.800 0.350 0.000 1.198 187 D HN 0.300 nan 8.370 nan 0.000 0.437 188 W N 1.068 122.536 121.300 0.279 0.000 3.167 188 W HA 0.176 4.834 4.660 -0.003 0.000 0.324 188 W C -0.861 175.331 176.519 -0.545 0.000 1.230 188 W CA -0.657 56.572 57.345 -0.193 0.000 1.184 188 W CB 1.956 31.117 29.460 -0.497 0.000 1.414 188 W HN 0.158 nan 8.180 nan 0.000 0.551 189 N N 2.549 120.676 118.700 -0.955 0.000 2.426 189 N HA 0.103 4.842 4.740 -0.002 0.000 0.275 189 N C -0.575 174.789 175.510 -0.242 0.000 1.019 189 N CA 0.178 52.724 53.050 -0.839 0.000 0.941 189 N CB 0.744 38.595 38.487 -1.061 0.000 1.123 189 N HN 0.147 nan 8.380 nan 0.000 0.486 190 D N 1.538 121.885 120.400 -0.088 0.000 2.382 190 D HA 0.068 4.707 4.640 -0.002 0.000 0.245 190 D C -0.247 176.069 176.300 0.027 0.000 1.120 190 D CA 0.095 54.110 54.000 0.025 0.000 0.890 190 D CB 1.304 42.157 40.800 0.087 0.000 1.201 190 D HN 0.165 nan 8.370 nan 0.000 0.433 191 V N 2.905 122.869 119.914 0.083 0.000 2.320 191 V HA 0.030 4.149 4.120 -0.002 0.000 0.265 191 V C 0.771 176.991 176.094 0.210 0.000 1.048 191 V CA -0.092 62.290 62.300 0.137 0.000 0.865 191 V CB 1.179 33.079 31.823 0.127 0.000 1.043 191 V HN 0.510 nan 8.190 nan 0.000 0.474 192 D N 3.007 123.492 120.400 0.141 0.000 2.716 192 D HA 0.054 4.693 4.640 -0.002 0.000 0.273 192 D C 1.177 177.521 176.300 0.073 0.000 1.024 192 D CA 1.041 55.104 54.000 0.105 0.000 0.944 192 D CB 0.712 41.568 40.800 0.092 0.000 1.186 192 D HN 0.609 nan 8.370 nan 0.000 0.485 193 T N -2.156 112.448 114.554 0.084 0.000 2.937 193 T HA 0.330 4.679 4.350 -0.002 0.000 0.283 193 T C 1.206 175.884 174.700 -0.036 0.000 1.012 193 T CA -0.359 61.757 62.100 0.027 0.000 0.997 193 T CB 1.305 70.245 68.868 0.120 0.000 1.136 193 T HN -0.158 nan 8.240 nan 0.000 0.551 194 V N 0.168 119.935 119.914 -0.244 0.000 2.594 194 V HA -0.038 4.081 4.120 -0.002 0.000 0.253 194 V C 1.719 177.716 176.094 -0.161 0.000 1.069 194 V CA 1.406 63.497 62.300 -0.348 0.000 1.082 194 V CB -0.983 30.373 31.823 -0.777 0.000 0.680 194 V HN 0.895 nan 8.190 nan 0.000 0.469 195 W N -0.093 121.224 121.300 0.028 0.000 2.379 195 W HA -0.099 4.560 4.660 -0.003 0.000 0.307 195 W C 2.345 178.908 176.519 0.074 0.000 1.200 195 W CA 0.840 58.232 57.345 0.079 0.000 1.297 195 W CB -0.508 28.999 29.460 0.078 0.000 1.140 195 W HN 0.225 nan 8.180 nan 0.000 0.507 196 D N 0.381 120.947 120.400 0.277 0.000 2.149 196 D HA -0.175 4.464 4.640 -0.002 0.000 0.198 196 D C 2.052 178.437 176.300 0.141 0.000 0.990 196 D CA 1.255 55.355 54.000 0.168 0.000 0.839 196 D CB -0.736 40.140 40.800 0.125 0.000 0.948 196 D HN 0.092 nan 8.370 nan 0.000 0.460 197 L N 1.338 122.645 121.223 0.141 0.000 2.056 197 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 197 L C 1.809 178.787 176.870 0.181 0.000 1.078 197 L CA 1.422 56.351 54.840 0.149 0.000 0.749 197 L CB -0.596 41.524 42.059 0.101 0.000 0.901 197 L HN -0.018 nan 8.230 nan 0.000 0.433 198 N N -0.461 118.355 118.700 0.193 0.000 2.104 198 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 198 N C 1.729 177.388 175.510 0.249 0.000 1.024 198 N CA 2.003 55.207 53.050 0.256 0.000 0.853 198 N CB 0.037 38.701 38.487 0.294 0.000 1.008 198 N HN 0.302 nan 8.380 nan 0.000 0.424 199 V N 1.652 121.685 119.914 0.198 0.000 2.358 199 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 199 V C 2.579 178.740 176.094 0.112 0.000 1.047 199 V CA 1.068 63.447 62.300 0.132 0.000 1.035 199 V CB -0.644 31.235 31.823 0.093 0.000 0.658 199 V HN 0.268 nan 8.190 nan 0.000 0.452 200 L N -0.383 120.911 121.223 0.119 0.000 2.013 200 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 200 L C 2.340 179.378 176.870 0.281 0.000 1.073 200 L CA 2.321 57.231 54.840 0.117 0.000 0.753 200 L CB -0.874 41.245 42.059 0.099 0.000 0.890 200 L HN 0.442 nan 8.230 nan 0.000 0.432 201 Y N 0.490 120.892 120.300 0.171 0.000 2.163 201 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 201 Y C 2.665 178.701 175.900 0.228 0.000 1.136 201 Y CA 1.935 60.152 58.100 0.196 0.000 1.147 201 Y CB -0.262 38.244 38.460 0.076 0.000 0.987 201 Y HN 0.172 nan 8.280 nan 0.000 0.509 202 R N -1.015 119.536 120.500 0.085 0.000 2.193 202 R HA -0.028 4.311 4.340 -0.002 0.000 0.213 202 R C 1.995 178.290 176.300 -0.008 0.000 1.055 202 R CA 1.449 57.514 56.100 -0.059 0.000 0.995 202 R CB -0.300 30.006 30.300 0.010 0.000 0.893 202 R HN 0.473 nan 8.270 nan 0.000 0.459 203 T N -3.226 111.352 114.554 0.041 0.000 3.081 203 T HA 0.104 4.453 4.350 -0.002 0.000 0.250 203 T C 0.968 175.687 174.700 0.032 0.000 1.100 203 T CA 0.406 62.515 62.100 0.015 0.000 1.038 203 T CB 0.043 68.902 68.868 -0.016 0.000 0.962 203 T HN 0.076 nan 8.240 nan 0.000 0.516 204 N N 0.751 119.516 118.700 0.109 0.000 2.203 204 N HA 0.271 5.010 4.740 -0.002 0.000 0.207 204 N C 0.379 175.886 175.510 -0.004 0.000 1.130 204 N CA -0.041 53.083 53.050 0.124 0.000 0.861 204 N CB 0.227 38.922 38.487 0.347 0.000 1.005 204 N HN 0.529 nan 8.380 nan 0.000 0.507 205 K N 0.761 121.160 120.400 -0.002 0.000 2.447 205 K HA 0.343 4.662 4.320 -0.002 0.000 0.281 205 K C 0.854 177.410 176.600 -0.074 0.000 1.031 205 K CA 0.494 56.737 56.287 -0.073 0.000 1.019 205 K CB -1.460 31.017 32.500 -0.039 0.000 0.918 205 K HN 0.501 nan 8.250 nan 0.000 0.476 206 N N -0.590 118.046 118.700 -0.106 0.000 2.979 206 N HA -0.180 4.559 4.740 -0.002 0.000 0.234 206 N C 0.561 176.038 175.510 -0.054 0.000 0.938 206 N CA 2.130 55.139 53.050 -0.069 0.000 0.961 206 N CB -2.325 36.137 38.487 -0.041 0.000 1.089 206 N HN 2.184 nan 8.380 nan 0.000 0.576 207 S N -1.744 113.922 115.700 -0.057 0.000 2.739 207 S HA 0.728 5.197 4.470 -0.002 0.000 0.306 207 S C 1.453 176.040 174.600 -0.021 0.000 1.115 207 S CA 0.823 59.014 58.200 -0.014 0.000 0.985 207 S CB 1.570 64.789 63.200 0.031 0.000 1.133 207 S HN 1.645 nan 8.310 nan 0.000 0.541 208 S N 0.103 115.813 115.700 0.017 0.000 2.507 208 S HA -0.064 4.405 4.470 -0.002 0.000 0.235 208 S C 1.325 175.951 174.600 0.044 0.000 0.988 208 S CA 0.388 58.595 58.200 0.011 0.000 0.944 208 S CB -0.928 62.286 63.200 0.024 0.000 0.762 208 S HN 0.693 nan 8.310 nan 0.000 0.526 209 F N 3.513 123.426 119.950 -0.061 0.000 2.333 209 F HA 0.027 4.552 4.527 -0.003 0.000 0.300 209 F C 2.774 178.506 175.800 -0.115 0.000 1.083 209 F CA 0.843 58.824 58.000 -0.032 0.000 1.395 209 F CB -0.904 38.110 39.000 0.022 0.000 1.056 209 F HN 0.340 nan 8.300 nan 0.000 0.529 210 R N 0.973 121.269 120.500 -0.341 0.000 2.200 210 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 210 R C 2.023 178.099 176.300 -0.374 0.000 1.127 210 R CA 1.914 57.559 56.100 -0.758 0.000 0.989 210 R CB -1.515 28.417 30.300 -0.614 0.000 0.869 210 R HN 0.519 nan 8.270 nan 0.000 0.459 211 R N 1.178 121.553 120.500 -0.207 0.000 2.317 211 R HA 0.096 4.435 4.340 -0.002 0.000 0.208 211 R C 0.597 176.844 176.300 -0.089 0.000 0.914 211 R CA 0.515 56.554 56.100 -0.101 0.000 1.060 211 R CB 0.184 30.450 30.300 -0.058 0.000 1.015 211 R HN 0.559 nan 8.270 nan 0.000 0.498 212 S N 0.163 115.751 115.700 -0.186 0.000 2.603 212 S HA 0.048 4.517 4.470 -0.002 0.000 0.268 212 S C 1.450 175.998 174.600 -0.087 0.000 1.317 212 S CA -0.307 57.795 58.200 -0.164 0.000 1.012 212 S CB 1.768 64.737 63.200 -0.385 0.000 0.926 212 S HN 0.199 nan 8.310 nan 0.000 0.539 213 S N 1.243 116.948 115.700 0.008 0.000 2.383 213 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 213 S C 1.697 176.271 174.600 -0.043 0.000 1.026 213 S CA 1.364 59.584 58.200 0.034 0.000 0.981 213 S CB -1.564 61.766 63.200 0.217 0.000 0.818 213 S HN 0.788 nan 8.310 nan 0.000 0.472 214 T N 1.004 115.590 114.554 0.053 0.000 2.652 214 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 214 T C 1.447 176.139 174.700 -0.013 0.000 1.039 214 T CA 1.780 63.951 62.100 0.118 0.000 1.153 214 T CB -0.698 68.405 68.868 0.392 0.000 0.863 214 T HN 0.575 nan 8.240 nan 0.000 0.428 215 Y N 1.790 121.900 120.300 -0.317 0.000 2.224 215 Y HA -0.030 4.521 4.550 0.001 0.000 0.289 215 Y C 2.490 178.340 175.900 -0.083 0.000 1.146 215 Y CA 0.836 58.813 58.100 -0.205 0.000 1.182 215 Y CB -0.605 37.635 38.460 -0.367 0.000 0.983 215 Y HN 0.197 nan 8.280 nan 0.000 0.524 216 A N 0.248 123.073 122.820 0.009 0.000 1.908 216 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 216 A C 2.322 179.823 177.584 -0.138 0.000 1.181 216 A CA 1.910 53.927 52.037 -0.034 0.000 0.627 216 A CB -1.200 17.782 19.000 -0.031 0.000 0.818 216 A HN 0.575 nan 8.150 nan 0.000 0.445 217 L N -0.620 120.493 121.223 -0.183 0.000 2.083 217 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 217 L C 2.552 179.281 176.870 -0.236 0.000 1.083 217 L CA 1.167 55.885 54.840 -0.204 0.000 0.752 217 L CB -0.340 41.584 42.059 -0.224 0.000 0.899 217 L HN 0.437 nan 8.230 nan 0.000 0.433 218 L N -1.012 120.029 121.223 -0.304 0.000 2.046 218 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 218 L C 2.721 179.159 176.870 -0.721 0.000 1.077 218 L CA 1.200 55.715 54.840 -0.541 0.000 0.747 218 L CB -0.579 41.120 42.059 -0.600 0.000 0.896 218 L HN 0.239 nan 8.230 nan 0.000 0.432 219 R N 0.516 120.719 120.500 -0.495 0.000 2.096 219 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 219 R C 2.129 178.338 176.300 -0.153 0.000 1.127 219 R CA 1.501 57.472 56.100 -0.215 0.000 0.968 219 R CB -0.037 30.229 30.300 -0.057 0.000 0.861 219 R HN 0.403 nan 8.270 nan 0.000 0.440 220 E N -0.312 119.792 120.200 -0.160 0.000 2.204 220 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 220 E C 0.698 177.223 176.600 -0.126 0.000 0.989 220 E CA 0.648 56.981 56.400 -0.112 0.000 0.824 220 E CB 0.073 29.712 29.700 -0.102 0.000 0.756 220 E HN 0.356 nan 8.360 nan 0.000 0.477 221 N N 1.073 119.655 118.700 -0.197 0.000 2.279 221 N HA -0.038 4.701 4.740 -0.002 0.000 0.226 221 N C 0.453 175.840 175.510 -0.206 0.000 1.126 221 N CA 0.136 53.076 53.050 -0.183 0.000 0.846 221 N CB 0.455 38.828 38.487 -0.190 0.000 1.050 221 N HN 0.191 nan 8.380 nan 0.000 0.502 222 D N 1.492 121.783 120.400 -0.182 0.000 2.106 222 D HA -0.164 4.475 4.640 -0.002 0.000 0.191 222 D C 1.878 178.180 176.300 0.003 0.000 0.997 222 D CA 1.599 55.553 54.000 -0.078 0.000 0.834 222 D CB 0.245 41.085 40.800 0.065 0.000 0.956 222 D HN 0.242 nan 8.370 nan 0.000 0.448 223 A N -0.560 122.258 122.820 -0.003 0.000 2.015 223 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 223 A C 2.034 179.627 177.584 0.015 0.000 1.163 223 A CA 1.120 53.165 52.037 0.012 0.000 0.646 223 A CB -0.579 18.423 19.000 0.003 0.000 0.806 223 A HN 0.409 nan 8.150 nan 0.000 0.448 224 L N -0.325 120.901 121.223 0.005 0.000 2.084 224 L HA 0.107 4.446 4.340 -0.002 0.000 0.202 224 L C 2.156 179.095 176.870 0.115 0.000 1.074 224 L CA 1.523 56.391 54.840 0.045 0.000 0.757 224 L CB -0.514 41.548 42.059 0.005 0.000 0.918 224 L HN 0.368 nan 8.230 nan 0.000 0.444 225 I N -0.278 120.317 120.570 0.043 0.000 2.286 225 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 225 I C 1.980 178.210 176.117 0.189 0.000 1.115 225 I CA 0.727 62.081 61.300 0.091 0.000 1.392 225 I CB -0.403 37.551 38.000 -0.077 0.000 1.065 225 I HN 0.223 nan 8.210 nan 0.000 0.418 226 R N 0.949 121.538 120.500 0.149 0.000 2.339 226 R HA -0.048 4.291 4.340 -0.002 0.000 0.199 226 R C 1.556 177.889 176.300 0.054 0.000 1.018 226 R CA 0.560 56.744 56.100 0.139 0.000 1.036 226 R CB -0.512 29.868 30.300 0.132 0.000 0.899 226 R HN 0.578 nan 8.270 nan 0.000 0.473 227 Q N -0.831 118.958 119.800 -0.018 0.000 2.403 227 Q HA 0.024 4.363 4.340 -0.002 0.000 0.203 227 Q C -0.189 175.460 176.000 -0.585 0.000 0.932 227 Q CA 0.498 56.141 55.803 -0.266 0.000 0.945 227 Q CB 0.429 28.958 28.738 -0.349 0.000 1.045 227 Q HN 0.346 nan 8.270 nan 0.000 0.511 228 Y N 0.080 120.408 120.300 0.048 0.000 2.672 228 Y HA 0.200 4.749 4.550 -0.002 0.000 0.272 228 Y C -0.573 175.516 175.900 0.316 0.000 1.055 228 Y CA -1.084 57.058 58.100 0.069 0.000 1.151 228 Y CB 0.513 38.813 38.460 -0.267 0.000 1.190 228 Y HN -0.082 nan 8.280 nan 0.000 0.574 229 D N 2.393 122.973 120.400 0.300 0.000 2.424 229 D HA 0.211 4.850 4.640 -0.002 0.000 0.244 229 D C 0.282 176.760 176.300 0.297 0.000 1.134 229 D CA 0.472 54.633 54.000 0.269 0.000 0.881 229 D CB 0.963 41.855 40.800 0.153 0.000 1.191 229 D HN 0.397 nan 8.370 nan 0.000 0.445 230 I N -2.328 118.384 120.570 0.237 0.000 2.530 230 I HA 0.470 4.639 4.170 -0.002 0.000 0.297 230 I C 0.602 176.750 176.117 0.052 0.000 1.011 230 I CA -1.147 60.206 61.300 0.090 0.000 1.107 230 I CB 1.271 39.283 38.000 0.020 0.000 1.285 230 I HN 0.240 nan 8.210 nan 0.000 0.436 231 D N 0.000 120.403 120.400 0.005 0.000 6.856 231 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 231 D CA 0.000 54.001 54.000 0.002 0.000 0.868 231 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683