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 3p8r_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHSLEALSS YQQRNNQQLD QWLNRIPFQT LPLIEAMRYG LLLGGKRARP DATA SEQUENCE YLVYITGQML GCELSDLDTP ASAVECIHAY SLIHDDLPAM DDXXXXXXXX DATA SEQUENCE XXXXXXDEAT AILTGDALQT LAFTILAEGD LSAAGETQRV AMLQALAEAS DATA SEQUENCE GAQGMCLGQA LDLAAENRLI SLEELETIHR NKTGALMRCA IRLGALAAGE DATA SEQUENCE KGRAMLPHLD RYAEAVGLAF QVQDDILDII SDXXXXXXXX XXXXXXXKST DATA SEQUENCE YPALLGLEGA QQKAHTLLQE ALLALEAIPY NTEHLEEFAR YVVERKN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.340 175.328 0.021 0.000 0.993 -2 H CA 0.000 56.078 56.048 0.050 0.000 1.023 -2 H CB 0.000 29.784 29.762 0.037 0.000 1.292 -1 H N 0.373 119.398 119.070 -0.075 0.000 2.505 -1 H HA 0.215 4.771 4.556 -0.000 0.000 0.358 -1 H C 0.366 175.589 175.328 -0.174 0.000 1.304 -1 H CA -0.218 55.733 56.048 -0.161 0.000 1.393 -1 H CB 0.857 30.631 29.762 0.020 0.000 1.591 -1 H HN 0.382 nan 8.280 nan 0.000 0.595 0 H N 0.377 119.464 119.070 0.029 0.000 2.612 0 H HA -0.034 4.522 4.556 -0.000 0.000 0.285 0 H C 1.211 176.566 175.328 0.044 0.000 1.066 0 H CA 0.271 56.330 56.048 0.018 0.000 1.180 0 H CB 0.289 30.054 29.762 0.004 0.000 1.312 0 H HN 0.353 nan 8.280 nan 0.000 0.606 1 S N -0.222 115.537 115.700 0.098 0.000 2.524 1 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 1 S C 1.987 176.395 174.600 -0.320 0.000 0.986 1 S CA -0.323 57.828 58.200 -0.081 0.000 0.911 1 S CB 0.206 63.351 63.200 -0.092 0.000 0.805 1 S HN 0.340 nan 8.310 nan 0.000 0.501 2 L N 0.736 121.834 121.223 -0.208 0.000 2.141 2 L HA 0.103 4.443 4.340 -0.000 0.000 0.209 2 L C 2.131 178.950 176.870 -0.085 0.000 1.094 2 L CA 1.242 55.984 54.840 -0.163 0.000 0.763 2 L CB -0.060 41.997 42.059 -0.003 0.000 0.908 2 L HN 0.355 nan 8.230 nan 0.000 0.437 3 E N -1.436 118.745 120.200 -0.031 0.000 2.526 3 E HA 0.113 4.463 4.350 -0.000 0.000 0.208 3 E C 1.846 178.445 176.600 -0.001 0.000 0.997 3 E CA 0.415 56.814 56.400 -0.002 0.000 0.961 3 E CB 0.583 30.303 29.700 0.034 0.000 1.030 3 E HN 0.375 nan 8.360 nan 0.000 0.483 4 A N 1.203 124.027 122.820 0.005 0.000 1.898 4 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 4 A C 2.008 179.617 177.584 0.041 0.000 1.183 4 A CA 0.575 52.645 52.037 0.056 0.000 0.622 4 A CB -0.476 18.639 19.000 0.191 0.000 0.824 4 A HN 0.161 nan 8.150 nan 0.000 0.444 5 L N -0.029 121.114 121.223 -0.133 0.000 2.651 5 L HA -0.122 4.218 4.340 -0.000 0.000 0.236 5 L C 2.416 179.305 176.870 0.031 0.000 1.173 5 L CA 0.973 55.737 54.840 -0.126 0.000 0.843 5 L CB -0.289 41.615 42.059 -0.258 0.000 0.964 5 L HN 0.410 nan 8.230 nan 0.000 0.454 6 S N -1.393 114.311 115.700 0.006 0.000 2.475 6 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 6 S C 2.147 176.736 174.600 -0.018 0.000 1.042 6 S CA 0.911 59.116 58.200 0.009 0.000 0.935 6 S CB 0.194 63.392 63.200 -0.004 0.000 0.801 6 S HN 0.459 nan 8.310 nan 0.000 0.509 7 S N 0.350 115.997 115.700 -0.089 0.000 2.353 7 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 7 S C 1.647 176.087 174.600 -0.268 0.000 1.035 7 S CA 1.526 59.581 58.200 -0.242 0.000 1.025 7 S CB -0.618 62.319 63.200 -0.438 0.000 0.902 7 S HN 0.692 nan 8.310 nan 0.000 0.440 8 Y N 1.486 121.800 120.300 0.023 0.000 2.263 8 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 8 Y C 3.371 179.317 175.900 0.076 0.000 1.130 8 Y CA 1.216 59.322 58.100 0.011 0.000 1.179 8 Y CB -1.076 37.477 38.460 0.156 0.000 0.998 8 Y HN 0.513 nan 8.280 nan 0.000 0.532 9 Q N 0.503 120.437 119.800 0.223 0.000 2.181 9 Q HA -0.285 4.055 4.340 -0.000 0.000 0.205 9 Q C 1.907 177.983 176.000 0.126 0.000 0.980 9 Q CA 2.014 57.920 55.803 0.173 0.000 0.862 9 Q CB -0.819 27.990 28.738 0.118 0.000 0.905 9 Q HN 0.478 nan 8.270 nan 0.000 0.429 10 Q N -0.232 119.615 119.800 0.078 0.000 2.079 10 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 10 Q C 2.121 178.163 176.000 0.070 0.000 0.974 10 Q CA 1.868 57.703 55.803 0.053 0.000 0.840 10 Q CB -0.169 28.574 28.738 0.008 0.000 0.898 10 Q HN 0.733 nan 8.270 nan 0.000 0.430 11 R N -0.077 120.467 120.500 0.074 0.000 2.073 11 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 11 R C 2.102 178.504 176.300 0.170 0.000 1.134 11 R CA 1.433 57.586 56.100 0.088 0.000 0.952 11 R CB -0.382 29.937 30.300 0.032 0.000 0.850 11 R HN 0.399 nan 8.270 nan 0.000 0.433 12 N N 0.335 119.179 118.700 0.239 0.000 2.184 12 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 12 N C 1.200 176.812 175.510 0.171 0.000 1.011 12 N CA 1.235 54.428 53.050 0.239 0.000 0.867 12 N CB -0.057 38.575 38.487 0.242 0.000 0.993 12 N HN 0.318 nan 8.380 nan 0.000 0.433 13 N N 0.692 119.475 118.700 0.137 0.000 2.336 13 N HA -0.122 4.618 4.740 -0.000 0.000 0.177 13 N C 1.773 177.345 175.510 0.102 0.000 1.018 13 N CA 0.369 53.485 53.050 0.111 0.000 0.878 13 N CB -0.178 38.362 38.487 0.089 0.000 0.997 13 N HN 0.491 nan 8.380 nan 0.000 0.433 14 Q N 0.910 120.765 119.800 0.090 0.000 2.096 14 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 14 Q C 1.680 177.732 176.000 0.086 0.000 0.982 14 Q CA 1.562 57.407 55.803 0.070 0.000 0.850 14 Q CB 0.050 28.818 28.738 0.051 0.000 0.901 14 Q HN 0.138 nan 8.270 nan 0.000 0.422 15 Q N 0.529 120.409 119.800 0.132 0.000 2.049 15 Q HA 0.029 4.369 4.340 -0.000 0.000 0.198 15 Q C 2.118 178.285 176.000 0.278 0.000 0.971 15 Q CA 1.288 57.198 55.803 0.179 0.000 0.833 15 Q CB -0.168 28.718 28.738 0.247 0.000 0.896 15 Q HN 0.475 nan 8.270 nan 0.000 0.434 16 L N 0.603 121.988 121.223 0.270 0.000 2.450 16 L HA -0.166 4.174 4.340 -0.000 0.000 0.224 16 L C 1.438 178.452 176.870 0.239 0.000 1.149 16 L CA 0.939 55.953 54.840 0.290 0.000 0.816 16 L CB -0.321 41.840 42.059 0.169 0.000 0.932 16 L HN 0.292 nan 8.230 nan 0.000 0.449 17 D N -0.234 120.262 120.400 0.159 0.000 2.144 17 D HA -0.143 4.497 4.640 -0.000 0.000 0.207 17 D C 2.215 178.556 176.300 0.068 0.000 0.970 17 D CA 0.894 54.956 54.000 0.102 0.000 0.853 17 D CB 0.138 40.977 40.800 0.065 0.000 1.007 17 D HN 0.209 nan 8.370 nan 0.000 0.469 18 Q N -0.764 119.035 119.800 -0.002 0.000 2.173 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 18 Q C 2.062 177.975 176.000 -0.146 0.000 0.989 18 Q CA 1.524 57.250 55.803 -0.129 0.000 0.872 18 Q CB -0.306 28.272 28.738 -0.267 0.000 0.909 18 Q HN 0.506 nan 8.270 nan 0.000 0.420 19 W N 0.568 121.883 121.300 0.024 0.000 2.409 19 W HA -0.037 4.623 4.660 -0.000 0.000 0.299 19 W C 1.982 178.516 176.519 0.025 0.000 1.203 19 W CA 0.268 57.627 57.345 0.023 0.000 1.298 19 W CB -0.222 29.249 29.460 0.019 0.000 1.127 19 W HN 0.051 nan 8.180 nan 0.000 0.528 20 L N 0.532 121.904 121.223 0.249 0.000 2.141 20 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 20 L C 1.916 178.852 176.870 0.110 0.000 1.094 20 L CA 0.915 55.850 54.840 0.158 0.000 0.763 20 L CB -0.745 41.388 42.059 0.123 0.000 0.908 20 L HN 0.013 nan 8.230 nan 0.000 0.437 21 N N 0.265 119.012 118.700 0.078 0.000 2.289 21 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 21 N C 1.820 177.354 175.510 0.040 0.000 1.016 21 N CA 0.963 54.038 53.050 0.041 0.000 0.872 21 N CB -0.166 38.324 38.487 0.006 0.000 0.973 21 N HN 0.289 nan 8.380 nan 0.000 0.433 22 R N 0.093 120.625 120.500 0.054 0.000 2.148 22 R HA 0.119 4.459 4.340 -0.000 0.000 0.227 22 R C 0.392 176.741 176.300 0.083 0.000 1.103 22 R CA 0.358 56.492 56.100 0.058 0.000 0.983 22 R CB -0.005 30.340 30.300 0.074 0.000 0.874 22 R HN 0.202 nan 8.270 nan 0.000 0.451 23 I N 2.844 123.474 120.570 0.101 0.000 2.556 23 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 23 I C -2.045 174.141 176.117 0.116 0.000 1.114 23 I CA -1.821 59.544 61.300 0.108 0.000 1.418 23 I CB 0.467 38.532 38.000 0.108 0.000 1.394 23 I HN -0.218 nan 8.210 nan 0.000 0.552 24 P HA 0.237 nan 4.420 nan 0.000 0.276 24 P C -0.357 177.147 177.300 0.340 0.000 1.252 24 P CA -0.268 62.951 63.100 0.199 0.000 0.802 24 P CB 0.302 32.152 31.700 0.250 0.000 1.035 25 F N -1.274 118.688 119.950 0.019 0.000 3.071 25 F HA -0.231 4.296 4.527 -0.000 0.000 0.295 25 F C 1.613 177.425 175.800 0.021 0.000 0.919 25 F CA 0.221 58.232 58.000 0.018 0.000 1.050 25 F CB -1.628 37.382 39.000 0.018 0.000 1.040 25 F HN 0.376 nan 8.300 nan 0.000 0.692 26 Q N -0.488 119.378 119.800 0.110 0.000 2.135 26 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 26 Q C 2.264 178.308 176.000 0.073 0.000 0.981 26 Q CA 2.176 58.029 55.803 0.083 0.000 0.856 26 Q CB -0.439 28.326 28.738 0.046 0.000 0.902 26 Q HN 0.765 nan 8.270 nan 0.000 0.425 27 T N -0.860 113.724 114.554 0.050 0.000 2.977 27 T HA -0.052 4.298 4.350 -0.000 0.000 0.271 27 T C 1.172 175.917 174.700 0.074 0.000 1.105 27 T CA 0.147 62.272 62.100 0.042 0.000 1.116 27 T CB -0.286 68.588 68.868 0.010 0.000 0.878 27 T HN 0.057 nan 8.240 nan 0.000 0.509 28 L N 2.151 123.449 121.223 0.125 0.000 2.461 28 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 28 L C -1.132 175.791 176.870 0.088 0.000 1.197 28 L CA -1.786 53.134 54.840 0.134 0.000 0.836 28 L CB 1.202 43.377 42.059 0.194 0.000 1.105 28 L HN -0.064 nan 8.230 nan 0.000 0.477 29 P HA -0.158 nan 4.420 nan 0.000 0.216 29 P C 1.424 178.754 177.300 0.050 0.000 1.153 29 P CA 0.912 64.044 63.100 0.052 0.000 0.844 29 P CB 0.129 31.855 31.700 0.043 0.000 0.787 30 L N -0.446 120.806 121.223 0.048 0.000 2.017 30 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 30 L C 1.949 178.850 176.870 0.051 0.000 1.073 30 L CA 1.862 56.728 54.840 0.043 0.000 0.745 30 L CB -1.290 40.787 42.059 0.031 0.000 0.894 30 L HN -0.231 nan 8.230 nan 0.000 0.432 31 I N 0.064 120.670 120.570 0.061 0.000 3.102 31 I HA -0.186 3.984 4.170 -0.000 0.000 0.278 31 I C 2.177 178.332 176.117 0.063 0.000 1.316 31 I CA 0.986 62.327 61.300 0.068 0.000 1.425 31 I CB -0.747 37.305 38.000 0.088 0.000 1.073 31 I HN 0.424 nan 8.210 nan 0.000 0.503 32 E N 0.385 120.619 120.200 0.057 0.000 2.110 32 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 32 E C 2.351 178.980 176.600 0.049 0.000 0.950 32 E CA 1.008 57.439 56.400 0.051 0.000 0.840 32 E CB -0.280 29.448 29.700 0.046 0.000 0.809 32 E HN 0.265 nan 8.360 nan 0.000 0.465 33 A N 0.964 123.812 122.820 0.047 0.000 1.892 33 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 33 A C 2.284 179.898 177.584 0.051 0.000 1.188 33 A CA 2.262 54.328 52.037 0.048 0.000 0.631 33 A CB -0.741 18.288 19.000 0.049 0.000 0.822 33 A HN 0.332 nan 8.150 nan 0.000 0.447 34 M N -1.623 118.009 119.600 0.053 0.000 2.088 34 M HA -0.245 4.235 4.480 -0.000 0.000 0.256 34 M C 2.472 178.806 176.300 0.057 0.000 1.071 34 M CA 2.304 57.637 55.300 0.054 0.000 1.097 34 M CB -0.377 32.255 32.600 0.055 0.000 1.315 34 M HN 0.457 nan 8.290 nan 0.000 0.406 35 R N -0.745 119.789 120.500 0.058 0.000 2.096 35 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 35 R C 2.431 178.764 176.300 0.054 0.000 1.127 35 R CA 1.987 58.122 56.100 0.059 0.000 0.968 35 R CB -0.412 29.922 30.300 0.057 0.000 0.861 35 R HN 0.570 nan 8.270 nan 0.000 0.440 36 Y N -1.076 119.254 120.300 0.049 0.000 2.144 36 Y HA 0.051 4.601 4.550 -0.000 0.000 0.279 36 Y C 2.459 178.387 175.900 0.046 0.000 1.099 36 Y CA 0.896 59.023 58.100 0.045 0.000 1.087 36 Y CB -1.592 36.893 38.460 0.041 0.000 1.007 36 Y HN 0.328 nan 8.280 nan 0.000 0.482 37 G N -0.381 108.446 108.800 0.045 0.000 2.659 37 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 37 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 37 G C 1.475 176.400 174.900 0.041 0.000 1.105 37 G CA 1.624 46.749 45.100 0.041 0.000 0.727 37 G HN 0.668 nan 8.290 nan 0.000 0.583 38 L N -1.562 119.691 121.223 0.050 0.000 2.547 38 L HA 0.461 4.801 4.340 -0.000 0.000 0.218 38 L C 1.782 178.691 176.870 0.066 0.000 1.048 38 L CA 0.454 55.328 54.840 0.057 0.000 0.859 38 L CB 0.192 42.286 42.059 0.059 0.000 1.128 38 L HN 0.019 nan 8.230 nan 0.000 0.483 39 L N -0.295 120.967 121.223 0.064 0.000 2.592 39 L HA 0.166 4.506 4.340 -0.000 0.000 0.227 39 L C 1.643 178.551 176.870 0.062 0.000 1.127 39 L CA 0.948 55.828 54.840 0.067 0.000 0.884 39 L CB -0.565 41.532 42.059 0.063 0.000 1.065 39 L HN 0.197 nan 8.230 nan 0.000 0.457 40 L N -1.482 119.775 121.223 0.058 0.000 2.051 40 L HA 0.259 4.599 4.340 -0.000 0.000 0.202 40 L C 2.025 178.935 176.870 0.067 0.000 1.097 40 L CA 0.889 55.763 54.840 0.056 0.000 0.762 40 L CB -1.089 40.998 42.059 0.047 0.000 0.913 40 L HN 0.361 nan 8.230 nan 0.000 0.447 41 G N -0.471 108.369 108.800 0.067 0.000 2.601 41 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.306 41 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.306 41 G C 0.369 175.338 174.900 0.114 0.000 1.172 41 G CA 0.354 45.509 45.100 0.093 0.000 0.966 41 G HN 0.893 nan 8.290 nan 0.000 0.542 42 G N -2.070 106.811 108.800 0.134 0.000 2.562 42 G HA2 0.539 4.499 3.960 -0.000 0.000 0.190 42 G HA3 0.539 4.499 3.960 -0.000 0.000 0.190 42 G C 0.446 175.421 174.900 0.124 0.000 1.196 42 G CA 0.678 45.862 45.100 0.139 0.000 0.986 42 G HN 0.920 nan 8.290 nan 0.000 0.512 43 K N 0.521 121.001 120.400 0.133 0.000 2.366 43 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 43 K C 0.242 176.903 176.600 0.103 0.000 1.044 43 K CA 0.377 56.736 56.287 0.121 0.000 0.973 43 K CB 0.115 32.714 32.500 0.165 0.000 0.767 43 K HN 0.330 nan 8.250 nan 0.000 0.475 44 R N -0.868 119.681 120.500 0.083 0.000 3.332 44 R HA -0.182 4.158 4.340 -0.000 0.000 0.263 44 R C 0.686 177.021 176.300 0.058 0.000 1.053 44 R CA 0.717 56.850 56.100 0.055 0.000 0.705 44 R CB -2.905 27.460 30.300 0.109 0.000 1.166 44 R HN 0.435 nan 8.270 nan 0.000 0.427 45 A N 0.446 123.286 122.820 0.034 0.000 2.019 45 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 45 A C 2.298 179.869 177.584 -0.021 0.000 1.164 45 A CA 1.613 53.709 52.037 0.100 0.000 0.644 45 A CB -0.144 18.986 19.000 0.218 0.000 0.805 45 A HN 0.513 nan 8.150 nan 0.000 0.449 46 R N -0.522 119.908 120.500 -0.117 0.000 2.055 46 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 46 R C -0.633 175.568 176.300 -0.165 0.000 1.143 46 R CA 1.425 57.426 56.100 -0.164 0.000 0.945 46 R CB -1.400 28.772 30.300 -0.214 0.000 0.841 46 R HN 0.323 nan 8.270 nan 0.000 0.429 47 P HA -0.237 nan 4.420 nan 0.000 0.216 47 P C 0.878 178.071 177.300 -0.179 0.000 1.154 47 P CA 1.341 64.337 63.100 -0.174 0.000 0.865 47 P CB -0.112 31.589 31.700 0.001 0.000 0.789 48 Y N 0.166 120.380 120.300 -0.142 0.000 2.145 48 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 48 Y C 2.136 177.838 175.900 -0.330 0.000 1.145 48 Y CA 1.447 59.426 58.100 -0.200 0.000 1.148 48 Y CB -0.932 37.456 38.460 -0.120 0.000 0.981 48 Y HN -0.222 nan 8.280 nan 0.000 0.507 49 L N -0.905 120.105 121.223 -0.356 0.000 2.079 49 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 49 L C 2.315 178.938 176.870 -0.412 0.000 1.081 49 L CA 1.182 55.756 54.840 -0.444 0.000 0.752 49 L CB -0.740 41.134 42.059 -0.308 0.000 0.896 49 L HN 0.198 nan 8.230 nan 0.000 0.433 50 V N -1.041 118.633 119.914 -0.399 0.000 2.237 50 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 50 V C 2.258 178.092 176.094 -0.433 0.000 1.046 50 V CA 1.860 63.911 62.300 -0.415 0.000 1.007 50 V CB -0.731 30.793 31.823 -0.499 0.000 0.638 50 V HN 0.228 nan 8.190 nan 0.000 0.445 51 Y N 0.634 120.672 120.300 -0.437 0.000 2.030 51 Y HA -0.266 4.284 4.550 -0.000 0.000 0.274 51 Y C 2.508 178.084 175.900 -0.541 0.000 1.153 51 Y CA 2.077 59.867 58.100 -0.515 0.000 1.115 51 Y CB -1.039 36.920 38.460 -0.834 0.000 0.969 51 Y HN 0.322 nan 8.280 nan 0.000 0.488 52 I N -2.274 117.943 120.570 -0.588 0.000 2.286 52 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 52 I C 1.864 177.778 176.117 -0.339 0.000 1.115 52 I CA 2.211 63.198 61.300 -0.521 0.000 1.392 52 I CB -0.968 36.623 38.000 -0.682 0.000 1.065 52 I HN 0.120 nan 8.210 nan 0.000 0.418 53 T N 1.382 115.736 114.554 -0.333 0.000 2.821 53 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 53 T C 1.891 176.460 174.700 -0.220 0.000 1.046 53 T CA 1.455 63.400 62.100 -0.258 0.000 1.139 53 T CB -0.747 67.974 68.868 -0.245 0.000 0.871 53 T HN 0.670 nan 8.240 nan 0.000 0.454 54 G N 1.031 109.708 108.800 -0.205 0.000 2.414 54 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 54 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 54 G C 1.499 176.317 174.900 -0.137 0.000 1.188 54 G CA 0.457 45.462 45.100 -0.159 0.000 0.783 54 G HN 0.455 nan 8.290 nan 0.000 0.537 55 Q N -0.493 119.232 119.800 -0.125 0.000 2.062 55 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 55 Q C 2.460 178.399 176.000 -0.102 0.000 0.996 55 Q CA 1.621 57.363 55.803 -0.102 0.000 0.859 55 Q CB -0.380 28.287 28.738 -0.118 0.000 0.920 55 Q HN 0.509 nan 8.270 nan 0.000 0.415 56 M N 0.249 119.774 119.600 -0.126 0.000 2.327 56 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 56 M C 1.005 177.223 176.300 -0.137 0.000 1.079 56 M CA 1.418 56.666 55.300 -0.086 0.000 1.056 56 M CB 0.105 32.647 32.600 -0.097 0.000 1.387 56 M HN 0.212 nan 8.290 nan 0.000 0.423 57 L N -1.332 119.771 121.223 -0.201 0.000 2.766 57 L HA 0.305 4.645 4.340 -0.000 0.000 0.242 57 L C 1.119 177.897 176.870 -0.155 0.000 1.136 57 L CA 0.391 55.047 54.840 -0.306 0.000 0.933 57 L CB 0.669 42.519 42.059 -0.347 0.000 1.241 57 L HN 0.560 nan 8.230 nan 0.000 0.522 58 G N -0.973 107.779 108.800 -0.080 0.000 2.168 58 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.197 58 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.197 58 G C 0.155 175.037 174.900 -0.030 0.000 0.997 58 G CA -0.252 44.830 45.100 -0.031 0.000 0.658 58 G HN 0.231 nan 8.290 nan 0.000 0.513 59 C N 1.848 121.121 119.300 -0.045 0.000 2.539 59 C HA 0.673 5.133 4.460 -0.000 0.000 0.392 59 C C 0.769 175.754 174.990 -0.008 0.000 1.269 59 C CA -0.960 58.041 59.018 -0.028 0.000 2.250 59 C CB 1.111 28.827 27.740 -0.039 0.000 2.584 59 C HN 0.471 nan 8.230 nan 0.000 0.589 60 E N 1.254 121.457 120.200 0.006 0.000 2.345 60 E HA 0.163 4.513 4.350 -0.000 0.000 0.259 60 E C 1.018 177.646 176.600 0.046 0.000 1.117 60 E CA -0.322 56.088 56.400 0.017 0.000 0.913 60 E CB 0.508 30.218 29.700 0.016 0.000 1.057 60 E HN 0.568 nan 8.360 nan 0.000 0.432 61 L N 0.659 121.914 121.223 0.053 0.000 2.131 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 61 L C 2.005 178.963 176.870 0.146 0.000 1.092 61 L CA 1.014 55.920 54.840 0.110 0.000 0.759 61 L CB -0.466 41.598 42.059 0.009 0.000 0.903 61 L HN 0.357 nan 8.230 nan 0.000 0.435 62 S N -0.402 115.347 115.700 0.081 0.000 2.399 62 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 62 S C 1.199 175.845 174.600 0.077 0.000 1.022 62 S CA 1.153 59.398 58.200 0.075 0.000 0.983 62 S CB -0.289 62.935 63.200 0.041 0.000 0.803 62 S HN 0.435 nan 8.310 nan 0.000 0.480 63 D N 0.702 121.139 120.400 0.061 0.000 2.363 63 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 63 D C 1.056 177.375 176.300 0.032 0.000 1.020 63 D CA 0.435 54.458 54.000 0.039 0.000 0.892 63 D CB 0.093 40.903 40.800 0.016 0.000 0.900 63 D HN 0.371 nan 8.370 nan 0.000 0.531 64 L N -0.472 120.794 121.223 0.073 0.000 3.128 64 L HA 0.119 4.459 4.340 -0.000 0.000 0.277 64 L C 1.351 178.204 176.870 -0.029 0.000 1.171 64 L CA -0.033 54.811 54.840 0.006 0.000 1.008 64 L CB 0.924 43.008 42.059 0.041 0.000 1.442 64 L HN -0.224 nan 8.230 nan 0.000 0.584 65 D N 0.342 120.827 120.400 0.142 0.000 2.218 65 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 65 D C 1.706 178.067 176.300 0.101 0.000 0.976 65 D CA 1.593 55.701 54.000 0.180 0.000 0.853 65 D CB 0.223 41.172 40.800 0.248 0.000 0.939 65 D HN 0.247 nan 8.370 nan 0.000 0.481 66 T N 1.449 116.052 114.554 0.082 0.000 2.614 66 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 66 T C -0.880 173.764 174.700 -0.094 0.000 1.055 66 T CA 1.310 63.439 62.100 0.048 0.000 1.162 66 T CB -1.029 67.879 68.868 0.065 0.000 0.863 66 T HN 0.151 nan 8.240 nan 0.000 0.414 67 P HA -0.002 nan 4.420 nan 0.000 0.216 67 P C 1.404 178.561 177.300 -0.239 0.000 1.150 67 P CA 1.334 64.322 63.100 -0.186 0.000 0.837 67 P CB -0.281 31.306 31.700 -0.188 0.000 0.786 68 A N -0.013 122.622 122.820 -0.308 0.000 1.865 68 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 68 A C 2.408 179.869 177.584 -0.204 0.000 1.191 68 A CA 2.572 54.371 52.037 -0.396 0.000 0.623 68 A CB -1.634 16.912 19.000 -0.757 0.000 0.826 68 A HN 0.190 nan 8.150 nan 0.000 0.444 69 S N 0.197 115.828 115.700 -0.116 0.000 2.368 69 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 69 S C 2.299 176.783 174.600 -0.194 0.000 1.030 69 S CA 1.230 59.380 58.200 -0.083 0.000 0.999 69 S CB -0.612 62.584 63.200 -0.007 0.000 0.844 69 S HN 0.830 nan 8.310 nan 0.000 0.459 70 A N 1.051 123.714 122.820 -0.261 0.000 1.883 70 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 70 A C 2.366 179.799 177.584 -0.252 0.000 1.186 70 A CA 1.754 53.603 52.037 -0.312 0.000 0.624 70 A CB -1.090 17.719 19.000 -0.319 0.000 0.822 70 A HN 0.358 nan 8.150 nan 0.000 0.444 71 V N -0.210 119.579 119.914 -0.208 0.000 2.515 71 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 71 V C 2.456 178.489 176.094 -0.102 0.000 1.058 71 V CA 2.726 64.925 62.300 -0.168 0.000 1.064 71 V CB -0.307 31.413 31.823 -0.171 0.000 0.675 71 V HN 0.698 nan 8.190 nan 0.000 0.461 72 E N -0.506 119.643 120.200 -0.084 0.000 2.153 72 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 72 E C 2.119 178.731 176.600 0.020 0.000 0.988 72 E CA 1.905 58.302 56.400 -0.005 0.000 0.811 72 E CB -0.711 28.995 29.700 0.010 0.000 0.746 72 E HN 0.722 nan 8.360 nan 0.000 0.466 73 C N 0.342 119.614 119.300 -0.046 0.000 2.429 73 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 73 C C 2.399 177.403 174.990 0.022 0.000 1.262 73 C CA 0.376 59.371 59.018 -0.038 0.000 1.733 73 C CB -0.881 26.786 27.740 -0.121 0.000 2.010 73 C HN 0.451 nan 8.230 nan 0.000 0.483 74 I N 0.177 120.747 120.570 0.000 0.000 2.202 74 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 74 I C 2.461 178.603 176.117 0.042 0.000 1.091 74 I CA 1.700 63.063 61.300 0.105 0.000 1.368 74 I CB -1.850 36.157 38.000 0.012 0.000 1.058 74 I HN 0.542 nan 8.210 nan 0.000 0.410 75 H N 1.317 120.340 119.070 -0.078 0.000 2.265 75 H HA -0.228 4.328 4.556 -0.000 0.000 0.295 75 H C 2.175 177.439 175.328 -0.106 0.000 1.084 75 H CA 2.186 58.171 56.048 -0.105 0.000 1.261 75 H CB 0.373 30.090 29.762 -0.074 0.000 1.360 75 H HN 0.277 nan 8.280 nan 0.000 0.487 76 A N 0.988 123.771 122.820 -0.062 0.000 1.873 76 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 76 A C 2.388 179.921 177.584 -0.085 0.000 1.193 76 A CA 1.932 53.917 52.037 -0.088 0.000 0.629 76 A CB -1.582 17.428 19.000 0.016 0.000 0.826 76 A HN 0.782 nan 8.150 nan 0.000 0.447 77 Y N 2.294 122.522 120.300 -0.120 0.000 2.102 77 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 77 Y C 2.629 178.411 175.900 -0.197 0.000 1.178 77 Y CA 2.190 60.191 58.100 -0.166 0.000 1.146 77 Y CB -1.179 37.167 38.460 -0.190 0.000 0.968 77 Y HN 0.400 nan 8.280 nan 0.000 0.504 78 S N 0.831 115.980 115.700 -0.919 0.000 2.383 78 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 78 S C 2.004 176.373 174.600 -0.385 0.000 1.030 78 S CA 1.659 59.350 58.200 -0.848 0.000 1.002 78 S CB -1.189 61.630 63.200 -0.636 0.000 0.829 78 S HN 0.591 nan 8.310 nan 0.000 0.467 79 L N 1.063 122.090 121.223 -0.325 0.000 1.976 79 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 79 L C 2.766 179.591 176.870 -0.076 0.000 1.071 79 L CA 1.598 56.319 54.840 -0.198 0.000 0.746 79 L CB -0.859 41.069 42.059 -0.219 0.000 0.890 79 L HN 0.289 nan 8.230 nan 0.000 0.432 80 I N -0.476 120.075 120.570 -0.031 0.000 2.185 80 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 80 I C 2.594 178.815 176.117 0.173 0.000 1.088 80 I CA 1.590 62.936 61.300 0.077 0.000 1.347 80 I CB -0.772 37.304 38.000 0.127 0.000 1.041 80 I HN 0.353 nan 8.210 nan 0.000 0.415 81 H N 0.474 119.537 119.070 -0.012 0.000 2.423 81 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 81 H C 1.886 177.198 175.328 -0.026 0.000 1.075 81 H CA 1.089 57.142 56.048 0.008 0.000 1.342 81 H CB -0.402 29.387 29.762 0.046 0.000 1.395 81 H HN 0.267 nan 8.280 nan 0.000 0.530 82 D N 0.260 120.695 120.400 0.058 0.000 2.144 82 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 82 D C 0.927 177.229 176.300 0.003 0.000 0.984 82 D CA 1.024 55.027 54.000 0.005 0.000 0.834 82 D CB -0.153 40.625 40.800 -0.037 0.000 0.955 82 D HN 0.334 nan 8.370 nan 0.000 0.465 83 D N -0.075 120.330 120.400 0.008 0.000 2.324 83 D HA 0.058 4.698 4.640 -0.000 0.000 0.235 83 D C 0.297 176.598 176.300 0.001 0.000 1.095 83 D CA -0.032 53.971 54.000 0.005 0.000 0.871 83 D CB -0.001 40.805 40.800 0.009 0.000 0.906 83 D HN 0.232 nan 8.370 nan 0.000 0.522 84 L N 1.190 122.409 121.223 -0.007 0.000 2.416 84 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 84 L C -0.919 175.938 176.870 -0.021 0.000 1.161 84 L CA -1.435 53.389 54.840 -0.025 0.000 0.845 84 L CB 0.679 42.701 42.059 -0.061 0.000 1.119 84 L HN -0.211 nan 8.230 nan 0.000 0.464 85 P HA -0.327 nan 4.420 nan 0.000 0.219 85 P C 1.375 178.663 177.300 -0.019 0.000 1.161 85 P CA 2.109 65.200 63.100 -0.016 0.000 0.909 85 P CB 0.151 31.842 31.700 -0.016 0.000 0.793 86 A N -1.541 121.263 122.820 -0.028 0.000 1.859 86 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 86 A C 2.354 179.926 177.584 -0.021 0.000 1.198 86 A CA 2.903 54.924 52.037 -0.027 0.000 0.629 86 A CB -1.557 17.421 19.000 -0.037 0.000 0.830 86 A HN 0.132 nan 8.150 nan 0.000 0.446 87 M N -0.912 118.674 119.600 -0.023 0.000 2.077 87 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 87 M C 1.594 177.887 176.300 -0.011 0.000 1.070 87 M CA 1.928 57.219 55.300 -0.015 0.000 1.125 87 M CB -0.272 32.320 32.600 -0.012 0.000 1.339 87 M HN 0.375 nan 8.290 nan 0.000 0.409 88 D N 0.112 120.506 120.400 -0.010 0.000 2.149 88 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 88 D C 0.412 176.709 176.300 -0.006 0.000 0.972 88 D CA 0.642 54.639 54.000 -0.006 0.000 0.835 88 D CB -0.393 40.405 40.800 -0.003 0.000 0.966 88 D HN 0.268 nan 8.370 nan 0.000 0.476 105 E N 0.199 120.401 120.200 0.005 0.000 2.207 105 E HA 0.275 4.625 4.350 -0.000 0.000 0.197 105 E C 1.970 178.568 176.600 -0.005 0.000 0.914 105 E CA 0.770 57.169 56.400 -0.002 0.000 0.914 105 E CB -0.179 29.515 29.700 -0.009 0.000 0.893 105 E HN 0.019 nan 8.360 nan 0.000 0.479 106 A N 0.830 123.647 122.820 -0.005 0.000 1.986 106 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 106 A C 2.332 179.921 177.584 0.008 0.000 1.171 106 A CA 2.152 54.186 52.037 -0.005 0.000 0.640 106 A CB -1.220 17.778 19.000 -0.004 0.000 0.811 106 A HN 0.414 nan 8.150 nan 0.000 0.451 107 T N -0.115 114.448 114.554 0.015 0.000 2.867 107 T HA 0.088 4.438 4.350 -0.000 0.000 0.268 107 T C 2.163 176.887 174.700 0.041 0.000 1.057 107 T CA 1.227 63.343 62.100 0.026 0.000 1.136 107 T CB -0.293 68.590 68.868 0.026 0.000 0.874 107 T HN 0.611 nan 8.240 nan 0.000 0.466 108 A N 1.326 124.168 122.820 0.038 0.000 1.898 108 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 108 A C 2.248 179.889 177.584 0.096 0.000 1.181 108 A CA 0.919 52.992 52.037 0.060 0.000 0.620 108 A CB -0.672 18.352 19.000 0.039 0.000 0.819 108 A HN 0.484 nan 8.150 nan 0.000 0.442 109 I N -0.174 120.416 120.570 0.032 0.000 2.099 109 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 109 I C 2.487 178.701 176.117 0.162 0.000 1.066 109 I CA 1.362 62.675 61.300 0.022 0.000 1.324 109 I CB -0.494 37.474 38.000 -0.053 0.000 1.037 109 I HN 0.302 nan 8.210 nan 0.000 0.401 110 L N 0.249 121.523 121.223 0.085 0.000 2.012 110 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 110 L C 2.675 179.594 176.870 0.082 0.000 1.073 110 L CA 2.004 56.886 54.840 0.070 0.000 0.748 110 L CB -1.111 40.969 42.059 0.035 0.000 0.891 110 L HN 0.341 nan 8.230 nan 0.000 0.431 111 T N -0.525 114.083 114.554 0.090 0.000 2.803 111 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 111 T C 1.739 176.495 174.700 0.093 0.000 1.052 111 T CA 1.136 63.284 62.100 0.080 0.000 1.136 111 T CB -0.481 68.434 68.868 0.078 0.000 0.864 111 T HN 0.580 nan 8.240 nan 0.000 0.467 112 G N 1.854 110.760 108.800 0.177 0.000 2.464 112 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.214 112 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.214 112 G C 1.276 176.109 174.900 -0.111 0.000 1.218 112 G CA 0.822 45.991 45.100 0.115 0.000 0.794 112 G HN 0.346 nan 8.290 nan 0.000 0.542 113 D N 1.155 121.529 120.400 -0.044 0.000 2.133 113 D HA -0.157 4.482 4.640 -0.000 0.000 0.192 113 D C 2.744 178.954 176.300 -0.149 0.000 1.001 113 D CA 1.567 55.480 54.000 -0.146 0.000 0.844 113 D CB -0.504 40.291 40.800 -0.007 0.000 0.944 113 D HN 0.317 nan 8.370 nan 0.000 0.447 114 A N -0.005 122.778 122.820 -0.063 0.000 2.015 114 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 114 A C 2.380 179.933 177.584 -0.051 0.000 1.163 114 A CA 0.634 52.646 52.037 -0.042 0.000 0.646 114 A CB -0.458 18.539 19.000 -0.005 0.000 0.806 114 A HN 0.207 nan 8.150 nan 0.000 0.448 115 L N -1.175 120.012 121.223 -0.061 0.000 2.131 115 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 115 L C 2.782 179.593 176.870 -0.097 0.000 1.087 115 L CA 1.417 56.232 54.840 -0.041 0.000 0.767 115 L CB -0.451 41.626 42.059 0.030 0.000 0.917 115 L HN 0.597 nan 8.230 nan 0.000 0.441 116 Q N 0.053 119.699 119.800 -0.257 0.000 2.030 116 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 116 Q C 2.012 177.989 176.000 -0.038 0.000 0.986 116 Q CA 2.720 58.350 55.803 -0.288 0.000 0.843 116 Q CB -0.148 28.157 28.738 -0.722 0.000 0.904 116 Q HN 0.370 nan 8.270 nan 0.000 0.420 117 T N 1.747 116.283 114.554 -0.031 0.000 2.665 117 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 117 T C 1.707 176.435 174.700 0.046 0.000 1.035 117 T CA 1.385 63.523 62.100 0.063 0.000 1.151 117 T CB -0.442 68.421 68.868 -0.008 0.000 0.862 117 T HN 0.300 nan 8.240 nan 0.000 0.438 118 L N 1.459 122.662 121.223 -0.033 0.000 2.127 118 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 118 L C 2.533 179.290 176.870 -0.189 0.000 1.089 118 L CA 1.814 56.605 54.840 -0.082 0.000 0.757 118 L CB -1.072 40.947 42.059 -0.068 0.000 0.899 118 L HN 0.245 nan 8.230 nan 0.000 0.434 119 A N -1.238 121.451 122.820 -0.219 0.000 1.933 119 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 119 A C 2.079 179.398 177.584 -0.443 0.000 1.175 119 A CA 1.894 53.698 52.037 -0.388 0.000 0.628 119 A CB -0.941 17.773 19.000 -0.478 0.000 0.814 119 A HN 0.486 nan 8.150 nan 0.000 0.444 120 F N -0.294 119.561 119.950 -0.159 0.000 2.270 120 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 120 F C 2.716 178.429 175.800 -0.146 0.000 1.087 120 F CA 1.377 59.297 58.000 -0.135 0.000 1.365 120 F CB -0.726 38.213 39.000 -0.101 0.000 1.056 120 F HN 0.080 nan 8.300 nan 0.000 0.506 121 T N 1.165 115.734 114.554 0.025 0.000 2.653 121 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 121 T C 2.045 176.634 174.700 -0.185 0.000 1.035 121 T CA 1.873 63.949 62.100 -0.040 0.000 1.154 121 T CB -0.521 68.325 68.868 -0.036 0.000 0.862 121 T HN 0.155 nan 8.240 nan 0.000 0.441 122 I N 0.449 120.741 120.570 -0.463 0.000 2.179 122 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 122 I C 2.361 178.257 176.117 -0.367 0.000 1.088 122 I CA 1.256 62.051 61.300 -0.841 0.000 1.357 122 I CB -0.392 36.967 38.000 -1.069 0.000 1.051 122 I HN 0.210 nan 8.210 nan 0.000 0.409 123 L N 0.366 121.445 121.223 -0.240 0.000 2.083 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 123 L C 2.804 179.658 176.870 -0.025 0.000 1.083 123 L CA 1.293 56.066 54.840 -0.113 0.000 0.752 123 L CB -0.642 41.363 42.059 -0.090 0.000 0.899 123 L HN 0.276 nan 8.230 nan 0.000 0.433 124 A N -0.370 122.450 122.820 0.000 0.000 1.930 124 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 124 A C 2.078 179.698 177.584 0.059 0.000 1.175 124 A CA 1.466 53.525 52.037 0.037 0.000 0.627 124 A CB -0.168 18.860 19.000 0.046 0.000 0.815 124 A HN 0.463 nan 8.150 nan 0.000 0.443 125 E N -0.760 119.494 120.200 0.090 0.000 2.372 125 E HA 0.156 4.506 4.350 -0.000 0.000 0.201 125 E C 1.141 177.910 176.600 0.282 0.000 0.938 125 E CA 0.057 56.570 56.400 0.188 0.000 0.944 125 E CB 0.113 29.980 29.700 0.279 0.000 0.937 125 E HN 0.495 nan 8.360 nan 0.000 0.495 126 G N 1.414 110.416 108.800 0.337 0.000 2.569 126 G HA2 0.052 4.012 3.960 -0.000 0.000 0.249 126 G HA3 0.052 4.012 3.960 -0.000 0.000 0.249 126 G C -0.567 174.453 174.900 0.200 0.000 1.216 126 G CA -0.423 44.931 45.100 0.423 0.000 0.845 126 G HN -0.080 nan 8.290 nan 0.000 0.568 127 D N -0.825 119.672 120.400 0.162 0.000 2.382 127 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 127 D C 0.262 176.605 176.300 0.072 0.000 1.146 127 D CA 0.758 54.811 54.000 0.089 0.000 0.897 127 D CB 0.901 41.738 40.800 0.062 0.000 1.197 127 D HN 0.144 nan 8.370 nan 0.000 0.432 128 L N 0.689 121.940 121.223 0.045 0.000 2.506 128 L HA 0.291 4.631 4.340 -0.000 0.000 0.257 128 L C 0.134 177.015 176.870 0.019 0.000 0.964 128 L CA -1.035 53.821 54.840 0.028 0.000 0.836 128 L CB 1.978 44.048 42.059 0.019 0.000 1.384 128 L HN 0.501 nan 8.230 nan 0.000 0.410 129 S N 0.955 116.661 115.700 0.011 0.000 2.592 129 S HA 0.177 4.647 4.470 -0.000 0.000 0.256 129 S C 1.212 175.814 174.600 0.004 0.000 1.369 129 S CA 0.311 58.515 58.200 0.006 0.000 0.984 129 S CB 1.127 64.327 63.200 -0.000 0.000 0.919 129 S HN 0.765 nan 8.310 nan 0.000 0.576 130 A N 1.323 124.145 122.820 0.003 0.000 1.969 130 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 130 A C 2.417 180.000 177.584 -0.001 0.000 1.169 130 A CA 1.576 53.614 52.037 0.003 0.000 0.635 130 A CB -1.634 17.368 19.000 0.003 0.000 0.810 130 A HN 1.334 nan 8.150 nan 0.000 0.445 131 A N -0.242 122.576 122.820 -0.004 0.000 1.873 131 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 131 A C 2.432 180.007 177.584 -0.014 0.000 1.186 131 A CA 1.865 53.896 52.037 -0.010 0.000 0.616 131 A CB -1.451 17.540 19.000 -0.014 0.000 0.823 131 A HN 0.700 nan 8.150 nan 0.000 0.442 132 G N -0.463 108.328 108.800 -0.015 0.000 2.476 132 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 132 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 132 G C 1.408 176.303 174.900 -0.010 0.000 1.164 132 G CA 1.121 46.211 45.100 -0.017 0.000 0.768 132 G HN 0.434 nan 8.290 nan 0.000 0.560 133 E N 0.457 120.656 120.200 -0.002 0.000 2.114 133 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 133 E C 2.937 179.536 176.600 -0.001 0.000 1.008 133 E CA 1.787 58.189 56.400 0.003 0.000 0.810 133 E CB -0.826 28.878 29.700 0.006 0.000 0.739 133 E HN 0.615 nan 8.360 nan 0.000 0.456 134 T N -1.108 113.444 114.554 -0.004 0.000 2.946 134 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 134 T C 1.306 176.002 174.700 -0.008 0.000 1.104 134 T CA 0.920 63.017 62.100 -0.005 0.000 1.114 134 T CB 0.076 68.940 68.868 -0.006 0.000 0.867 134 T HN -0.020 nan 8.240 nan 0.000 0.513 135 Q N -0.286 119.507 119.800 -0.011 0.000 2.171 135 Q HA 0.344 4.684 4.340 -0.000 0.000 0.218 135 Q C 1.921 177.913 176.000 -0.013 0.000 0.822 135 Q CA -0.169 55.625 55.803 -0.015 0.000 0.987 135 Q CB 0.213 28.936 28.738 -0.025 0.000 1.144 135 Q HN 0.601 nan 8.270 nan 0.000 0.494 136 R N 0.685 121.181 120.500 -0.007 0.000 2.083 136 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 136 R C 1.788 178.090 176.300 0.004 0.000 1.137 136 R CA 1.474 57.572 56.100 -0.002 0.000 0.951 136 R CB 0.019 30.323 30.300 0.006 0.000 0.851 136 R HN 0.028 nan 8.270 nan 0.000 0.434 137 V N 1.093 121.010 119.914 0.005 0.000 2.392 137 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 137 V C 2.466 178.564 176.094 0.007 0.000 1.059 137 V CA 1.950 64.255 62.300 0.008 0.000 1.051 137 V CB -0.734 31.091 31.823 0.003 0.000 0.658 137 V HN 0.560 nan 8.190 nan 0.000 0.455 138 A N -0.835 121.985 122.820 -0.001 0.000 1.969 138 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 138 A C 2.216 179.797 177.584 -0.006 0.000 1.169 138 A CA 1.835 53.869 52.037 -0.005 0.000 0.635 138 A CB -0.430 18.562 19.000 -0.013 0.000 0.810 138 A HN 0.512 nan 8.150 nan 0.000 0.445 139 M N -1.026 118.567 119.600 -0.011 0.000 2.229 139 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 139 M C 1.986 178.287 176.300 0.002 0.000 1.063 139 M CA 1.141 56.428 55.300 -0.023 0.000 1.114 139 M CB -0.372 32.205 32.600 -0.039 0.000 1.387 139 M HN 0.362 nan 8.290 nan 0.000 0.420 140 L N 0.034 121.280 121.223 0.038 0.000 2.072 140 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 140 L C 2.689 179.633 176.870 0.123 0.000 1.079 140 L CA 1.234 56.144 54.840 0.117 0.000 0.752 140 L CB -0.616 41.517 42.059 0.122 0.000 0.906 140 L HN 0.305 nan 8.230 nan 0.000 0.436 141 Q N 0.629 120.465 119.800 0.060 0.000 2.124 141 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 141 Q C 2.019 178.048 176.000 0.049 0.000 0.977 141 Q CA 2.175 58.007 55.803 0.047 0.000 0.850 141 Q CB -0.544 28.206 28.738 0.019 0.000 0.901 141 Q HN 0.352 nan 8.270 nan 0.000 0.429 142 A N 0.241 123.079 122.820 0.030 0.000 1.929 142 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 142 A C 2.045 179.640 177.584 0.018 0.000 1.176 142 A CA 1.175 53.220 52.037 0.013 0.000 0.628 142 A CB -0.636 18.357 19.000 -0.011 0.000 0.816 142 A HN 0.437 nan 8.150 nan 0.000 0.444 143 L N -0.557 120.679 121.223 0.023 0.000 2.109 143 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 143 L C 2.620 179.557 176.870 0.112 0.000 1.086 143 L CA 1.830 56.667 54.840 -0.004 0.000 0.760 143 L CB -0.516 41.464 42.059 -0.132 0.000 0.910 143 L HN 0.315 nan 8.230 nan 0.000 0.437 144 A N -0.890 122.076 122.820 0.243 0.000 1.873 144 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 144 A C 2.306 179.970 177.584 0.133 0.000 1.186 144 A CA 1.587 53.790 52.037 0.277 0.000 0.616 144 A CB -0.716 18.388 19.000 0.173 0.000 0.823 144 A HN 0.550 nan 8.150 nan 0.000 0.442 145 E N -0.117 120.132 120.200 0.082 0.000 2.085 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 145 E C 1.971 178.598 176.600 0.045 0.000 0.994 145 E CA 1.131 57.561 56.400 0.049 0.000 0.801 145 E CB -0.212 29.506 29.700 0.031 0.000 0.743 145 E HN 0.543 nan 8.360 nan 0.000 0.453 146 A N -0.199 122.646 122.820 0.043 0.000 2.119 146 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 146 A C 2.078 179.688 177.584 0.042 0.000 1.152 146 A CA 1.083 53.138 52.037 0.029 0.000 0.708 146 A CB 0.125 19.130 19.000 0.008 0.000 0.805 146 A HN 0.197 nan 8.150 nan 0.000 0.460 147 S N -0.978 114.767 115.700 0.074 0.000 2.497 147 S HA 0.280 4.750 4.470 -0.000 0.000 0.218 147 S C 1.323 175.993 174.600 0.117 0.000 1.023 147 S CA 0.241 58.504 58.200 0.105 0.000 0.913 147 S CB 0.228 63.523 63.200 0.159 0.000 0.800 147 S HN 0.680 nan 8.310 nan 0.000 0.505 148 G N 0.828 109.686 108.800 0.097 0.000 2.714 148 G HA2 0.525 4.485 3.960 -0.000 0.000 0.197 148 G HA3 0.525 4.485 3.960 -0.000 0.000 0.197 148 G C 0.837 175.770 174.900 0.055 0.000 1.449 148 G CA 0.057 45.205 45.100 0.080 0.000 1.065 148 G HN 0.296 nan 8.290 nan 0.000 0.575 149 A N -1.193 121.651 122.820 0.040 0.000 2.255 149 A HA 0.155 4.475 4.320 -0.000 0.000 0.206 149 A C 1.640 179.238 177.584 0.023 0.000 1.193 149 A CA 0.874 52.928 52.037 0.029 0.000 0.794 149 A CB -0.226 18.787 19.000 0.021 0.000 0.794 149 A HN 0.511 nan 8.150 nan 0.000 0.481 150 Q N -1.378 118.438 119.800 0.026 0.000 2.159 150 Q HA 0.302 4.642 4.340 -0.000 0.000 0.217 150 Q C 0.834 176.848 176.000 0.023 0.000 0.818 150 Q CA 0.361 56.177 55.803 0.021 0.000 1.008 150 Q CB 1.076 29.825 28.738 0.020 0.000 1.148 150 Q HN 0.575 nan 8.270 nan 0.000 0.491 151 G N -0.021 108.795 108.800 0.027 0.000 3.319 151 G HA2 0.063 4.023 3.960 -0.000 0.000 0.158 151 G HA3 0.063 4.023 3.960 -0.000 0.000 0.158 151 G C 0.406 175.319 174.900 0.021 0.000 1.205 151 G CA -0.307 44.808 45.100 0.024 0.000 1.252 151 G HN 0.050 nan 8.290 nan 0.000 0.668 152 M N -0.007 119.606 119.600 0.021 0.000 2.192 152 M HA -0.185 4.295 4.480 -0.000 0.000 0.256 152 M C 2.194 178.498 176.300 0.007 0.000 1.076 152 M CA 1.748 57.052 55.300 0.006 0.000 1.075 152 M CB -0.363 32.233 32.600 -0.005 0.000 1.368 152 M HN 0.430 nan 8.290 nan 0.000 0.406 153 C N -0.994 118.325 119.300 0.031 0.000 2.519 153 C HA -0.018 4.442 4.460 -0.000 0.000 0.281 153 C C 2.384 177.387 174.990 0.022 0.000 1.331 153 C CA 0.152 59.193 59.018 0.037 0.000 1.725 153 C CB -0.735 27.044 27.740 0.065 0.000 2.079 153 C HN 0.633 nan 8.230 nan 0.000 0.496 154 L N 1.706 122.941 121.223 0.019 0.000 2.191 154 L HA 0.087 4.427 4.340 -0.000 0.000 0.212 154 L C 2.067 178.936 176.870 -0.001 0.000 1.103 154 L CA 2.408 57.254 54.840 0.010 0.000 0.769 154 L CB -1.263 40.803 42.059 0.011 0.000 0.908 154 L HN 0.300 nan 8.230 nan 0.000 0.438 155 G N -1.757 107.041 108.800 -0.004 0.000 2.539 155 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 155 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 155 G C 1.439 176.320 174.900 -0.031 0.000 1.141 155 G CA 0.142 45.231 45.100 -0.019 0.000 0.806 155 G HN 0.358 nan 8.290 nan 0.000 0.533 156 Q N 0.520 120.308 119.800 -0.020 0.000 2.269 156 Q HA 0.215 4.555 4.340 -0.000 0.000 0.201 156 Q C 2.733 178.723 176.000 -0.017 0.000 0.946 156 Q CA 1.001 56.791 55.803 -0.022 0.000 0.877 156 Q CB -0.136 28.594 28.738 -0.014 0.000 0.963 156 Q HN 0.386 nan 8.270 nan 0.000 0.472 157 A N 0.174 122.989 122.820 -0.008 0.000 1.969 157 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 157 A C 2.082 179.656 177.584 -0.018 0.000 1.169 157 A CA 0.871 52.904 52.037 -0.007 0.000 0.635 157 A CB -0.408 18.593 19.000 0.000 0.000 0.810 157 A HN 0.358 nan 8.150 nan 0.000 0.445 158 L N -1.090 120.116 121.223 -0.027 0.000 2.162 158 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 158 L C 1.996 178.835 176.870 -0.052 0.000 1.086 158 L CA 1.123 55.941 54.840 -0.037 0.000 0.778 158 L CB -0.382 41.653 42.059 -0.041 0.000 0.928 158 L HN 0.253 nan 8.230 nan 0.000 0.446 159 D N 0.040 120.402 120.400 -0.063 0.000 2.392 159 D HA -0.118 4.522 4.640 -0.000 0.000 0.228 159 D C 1.861 178.133 176.300 -0.048 0.000 1.003 159 D CA 0.497 54.453 54.000 -0.073 0.000 0.917 159 D CB 0.302 41.052 40.800 -0.083 0.000 0.890 159 D HN 0.055 nan 8.370 nan 0.000 0.532 160 L N 0.571 121.773 121.223 -0.035 0.000 1.971 160 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 160 L C 2.369 179.224 176.870 -0.025 0.000 1.083 160 L CA 1.882 56.707 54.840 -0.025 0.000 0.753 160 L CB -1.103 40.946 42.059 -0.017 0.000 0.893 160 L HN 0.025 nan 8.230 nan 0.000 0.436 161 A N -0.669 122.136 122.820 -0.024 0.000 1.948 161 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 161 A C 2.279 179.846 177.584 -0.028 0.000 1.177 161 A CA 2.015 54.038 52.037 -0.023 0.000 0.636 161 A CB -1.206 17.782 19.000 -0.021 0.000 0.815 161 A HN 0.557 nan 8.150 nan 0.000 0.449 162 A N -0.678 122.120 122.820 -0.038 0.000 2.168 162 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 162 A C 1.914 179.475 177.584 -0.039 0.000 1.152 162 A CA 1.350 53.360 52.037 -0.044 0.000 0.716 162 A CB -0.423 18.538 19.000 -0.065 0.000 0.794 162 A HN 0.710 nan 8.150 nan 0.000 0.465 163 E N 0.470 120.650 120.200 -0.034 0.000 2.051 163 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 163 E C 1.816 178.403 176.600 -0.022 0.000 0.991 163 E CA 1.615 57.998 56.400 -0.028 0.000 0.799 163 E CB -0.274 29.412 29.700 -0.023 0.000 0.748 163 E HN 0.758 nan 8.360 nan 0.000 0.449 164 N N -0.663 118.025 118.700 -0.019 0.000 2.135 164 N HA -0.110 4.629 4.740 -0.000 0.000 0.186 164 N C 1.166 176.666 175.510 -0.016 0.000 1.027 164 N CA 1.511 54.552 53.050 -0.015 0.000 0.849 164 N CB 0.002 38.481 38.487 -0.013 0.000 1.002 164 N HN 0.062 nan 8.380 nan 0.000 0.425 165 R N 0.036 120.525 120.500 -0.019 0.000 2.580 165 R HA 0.706 5.046 4.340 -0.000 0.000 0.267 165 R C -0.137 176.150 176.300 -0.022 0.000 1.125 165 R CA 0.256 56.345 56.100 -0.018 0.000 1.188 165 R CB -1.075 29.214 30.300 -0.018 0.000 1.155 165 R HN 0.213 nan 8.270 nan 0.000 0.586 166 L N 0.991 122.202 121.223 -0.020 0.000 2.334 166 L HA 0.896 5.236 4.340 -0.000 0.000 0.275 166 L C 0.539 177.394 176.870 -0.025 0.000 1.036 166 L CA -1.122 53.704 54.840 -0.023 0.000 0.807 166 L CB 0.588 42.636 42.059 -0.017 0.000 1.231 166 L HN 1.068 nan 8.230 nan 0.000 0.438 167 I N -0.342 120.207 120.570 -0.034 0.000 3.108 167 I HA 0.779 4.949 4.170 -0.000 0.000 0.312 167 I C 0.425 176.523 176.117 -0.032 0.000 1.095 167 I CA -0.992 60.287 61.300 -0.034 0.000 1.000 167 I CB 1.786 39.759 38.000 -0.046 0.000 1.229 167 I HN 0.642 nan 8.210 nan 0.000 0.454 168 S N 1.286 116.972 115.700 -0.024 0.000 2.558 168 S HA 0.063 4.533 4.470 -0.000 0.000 0.288 168 S C 0.877 175.465 174.600 -0.020 0.000 1.318 168 S CA -0.361 57.830 58.200 -0.015 0.000 1.056 168 S CB 0.384 63.579 63.200 -0.007 0.000 0.853 168 S HN 0.648 nan 8.310 nan 0.000 0.505 169 L N 5.134 126.354 121.223 -0.006 0.000 2.043 169 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 169 L C 2.035 178.919 176.870 0.024 0.000 1.075 169 L CA 2.206 57.049 54.840 0.005 0.000 0.752 169 L CB -1.018 41.069 42.059 0.046 0.000 0.891 169 L HN 0.777 nan 8.230 nan 0.000 0.432 170 E N 0.289 120.506 120.200 0.029 0.000 2.013 170 E HA -0.258 4.091 4.350 -0.000 0.000 0.202 170 E C 2.010 178.623 176.600 0.021 0.000 1.018 170 E CA 1.987 58.407 56.400 0.034 0.000 0.834 170 E CB -0.532 29.183 29.700 0.024 0.000 0.770 170 E HN 0.593 nan 8.360 nan 0.000 0.459 171 E N 0.062 120.261 120.200 -0.001 0.000 2.136 171 E HA -0.275 4.075 4.350 -0.000 0.000 0.208 171 E C 2.089 178.666 176.600 -0.038 0.000 1.035 171 E CA 1.430 57.818 56.400 -0.019 0.000 0.838 171 E CB -0.367 29.316 29.700 -0.028 0.000 0.748 171 E HN 0.107 nan 8.360 nan 0.000 0.459 172 L N 1.310 122.501 121.223 -0.053 0.000 2.141 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 172 L C 1.869 178.754 176.870 0.024 0.000 1.094 172 L CA 1.741 56.521 54.840 -0.100 0.000 0.763 172 L CB -0.104 41.849 42.059 -0.177 0.000 0.908 172 L HN 0.058 nan 8.230 nan 0.000 0.437 173 E N -1.298 118.961 120.200 0.098 0.000 2.051 173 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 173 E C 1.937 178.623 176.600 0.144 0.000 0.979 173 E CA 1.417 57.952 56.400 0.225 0.000 0.803 173 E CB -0.210 29.611 29.700 0.201 0.000 0.761 173 E HN 0.450 nan 8.360 nan 0.000 0.451 174 T N 1.780 116.374 114.554 0.066 0.000 2.778 174 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 174 T C 1.909 176.614 174.700 0.008 0.000 1.050 174 T CA 0.857 62.979 62.100 0.036 0.000 1.137 174 T CB -0.148 68.730 68.868 0.016 0.000 0.860 174 T HN 0.111 nan 8.240 nan 0.000 0.468 175 I N 0.302 120.846 120.570 -0.044 0.000 2.133 175 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 175 I C 2.346 178.400 176.117 -0.105 0.000 1.074 175 I CA 1.627 62.853 61.300 -0.124 0.000 1.342 175 I CB -0.429 37.422 38.000 -0.248 0.000 1.053 175 I HN 0.328 nan 8.210 nan 0.000 0.404 176 H N -0.151 118.939 119.070 0.033 0.000 2.422 176 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 176 H C 2.338 177.700 175.328 0.057 0.000 1.098 176 H CA 1.327 57.414 56.048 0.065 0.000 1.315 176 H CB -0.149 29.695 29.762 0.136 0.000 1.382 176 H HN 0.189 nan 8.280 nan 0.000 0.523 177 R N 0.612 121.213 120.500 0.168 0.000 2.080 177 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 177 R C 1.647 177.986 176.300 0.065 0.000 1.137 177 R CA 1.744 57.908 56.100 0.106 0.000 0.943 177 R CB 0.052 30.402 30.300 0.084 0.000 0.846 177 R HN 0.387 nan 8.270 nan 0.000 0.431 178 N N 0.311 119.038 118.700 0.044 0.000 2.250 178 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 178 N C 1.601 177.122 175.510 0.019 0.000 1.017 178 N CA 0.951 54.017 53.050 0.025 0.000 0.866 178 N CB -0.016 38.479 38.487 0.013 0.000 0.985 178 N HN 0.251 nan 8.380 nan 0.000 0.429 179 K N 0.260 120.669 120.400 0.015 0.000 2.296 179 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 179 K C 1.034 177.648 176.600 0.023 0.000 1.048 179 K CA 1.019 57.309 56.287 0.004 0.000 0.966 179 K CB 0.344 32.830 32.500 -0.023 0.000 0.754 179 K HN -0.072 nan 8.250 nan 0.000 0.466 180 T N -1.777 112.808 114.554 0.051 0.000 3.048 180 T HA 0.144 4.494 4.350 -0.000 0.000 0.254 180 T C 1.273 175.987 174.700 0.023 0.000 0.942 180 T CA 0.274 62.398 62.100 0.040 0.000 0.931 180 T CB 0.555 69.466 68.868 0.073 0.000 1.220 180 T HN 0.349 nan 8.240 nan 0.000 0.503 181 G N 1.426 110.255 108.800 0.048 0.000 2.404 181 G HA2 0.044 4.004 3.960 -0.000 0.000 0.215 181 G HA3 0.044 4.004 3.960 -0.000 0.000 0.215 181 G C 1.763 176.675 174.900 0.020 0.000 1.174 181 G CA 1.066 46.189 45.100 0.038 0.000 0.780 181 G HN 0.522 nan 8.290 nan 0.000 0.537 182 A N 0.571 123.403 122.820 0.020 0.000 1.873 182 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 182 A C 2.385 179.968 177.584 -0.001 0.000 1.193 182 A CA 1.808 53.853 52.037 0.013 0.000 0.629 182 A CB -0.635 18.375 19.000 0.016 0.000 0.826 182 A HN 0.406 nan 8.150 nan 0.000 0.447 183 L N -1.355 119.863 121.223 -0.008 0.000 2.093 183 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 183 L C 2.558 179.399 176.870 -0.049 0.000 1.085 183 L CA 2.249 57.072 54.840 -0.028 0.000 0.755 183 L CB -0.351 41.695 42.059 -0.021 0.000 0.904 183 L HN 0.521 nan 8.230 nan 0.000 0.435 184 M N -1.219 118.355 119.600 -0.043 0.000 2.156 184 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 184 M C 2.410 178.701 176.300 -0.016 0.000 1.067 184 M CA 1.446 56.719 55.300 -0.046 0.000 1.131 184 M CB -0.156 32.424 32.600 -0.034 0.000 1.368 184 M HN 0.139 nan 8.290 nan 0.000 0.416 185 R N -0.779 119.723 120.500 0.004 0.000 2.193 185 R HA -0.192 4.148 4.340 -0.000 0.000 0.229 185 R C 2.330 178.623 176.300 -0.010 0.000 1.110 185 R CA 1.613 57.723 56.100 0.018 0.000 0.988 185 R CB -0.580 29.734 30.300 0.023 0.000 0.871 185 R HN 0.594 nan 8.270 nan 0.000 0.458 186 C N -0.200 119.082 119.300 -0.030 0.000 2.476 186 C HA 0.153 4.613 4.460 -0.000 0.000 0.278 186 C C 2.851 177.793 174.990 -0.080 0.000 1.274 186 C CA 0.835 59.824 59.018 -0.049 0.000 1.713 186 C CB -0.859 26.851 27.740 -0.050 0.000 2.039 186 C HN 0.648 nan 8.230 nan 0.000 0.484 187 A N 0.547 123.308 122.820 -0.098 0.000 1.948 187 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 187 A C 2.100 179.596 177.584 -0.147 0.000 1.177 187 A CA 2.196 54.148 52.037 -0.141 0.000 0.636 187 A CB -0.750 18.156 19.000 -0.157 0.000 0.815 187 A HN 0.697 nan 8.150 nan 0.000 0.449 188 I N -1.285 119.224 120.570 -0.101 0.000 2.252 188 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 188 I C 2.784 178.844 176.117 -0.095 0.000 1.102 188 I CA 1.228 62.472 61.300 -0.095 0.000 1.385 188 I CB -0.356 37.638 38.000 -0.010 0.000 1.064 188 I HN 0.318 nan 8.210 nan 0.000 0.414 189 R N 0.614 121.072 120.500 -0.070 0.000 2.091 189 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 189 R C 2.303 178.549 176.300 -0.089 0.000 1.136 189 R CA 1.275 57.334 56.100 -0.068 0.000 0.959 189 R CB -0.419 29.852 30.300 -0.048 0.000 0.856 189 R HN 0.338 nan 8.270 nan 0.000 0.437 190 L N -0.408 120.752 121.223 -0.106 0.000 1.970 190 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 190 L C 2.670 179.456 176.870 -0.140 0.000 1.071 190 L CA 1.621 56.389 54.840 -0.121 0.000 0.751 190 L CB -1.231 40.741 42.059 -0.146 0.000 0.889 190 L HN 0.373 nan 8.230 nan 0.000 0.432 191 G N -0.198 108.497 108.800 -0.174 0.000 2.556 191 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 191 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 191 G C 1.706 176.512 174.900 -0.158 0.000 1.156 191 G CA 1.252 46.237 45.100 -0.192 0.000 0.766 191 G HN 0.521 nan 8.290 nan 0.000 0.583 192 A N 0.296 123.030 122.820 -0.143 0.000 1.898 192 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 192 A C 2.449 179.967 177.584 -0.110 0.000 1.181 192 A CA 1.305 53.262 52.037 -0.134 0.000 0.620 192 A CB -0.364 18.565 19.000 -0.117 0.000 0.819 192 A HN 0.367 nan 8.150 nan 0.000 0.442 193 L N -0.645 120.522 121.223 -0.092 0.000 2.201 193 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 193 L C 2.892 179.722 176.870 -0.067 0.000 1.105 193 L CA 0.705 55.502 54.840 -0.071 0.000 0.775 193 L CB -0.443 41.580 42.059 -0.061 0.000 0.913 193 L HN 0.428 nan 8.230 nan 0.000 0.440 194 A N 0.070 122.842 122.820 -0.080 0.000 2.131 194 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 194 A C 2.127 179.675 177.584 -0.060 0.000 1.158 194 A CA 1.583 53.579 52.037 -0.068 0.000 0.665 194 A CB -0.417 18.534 19.000 -0.080 0.000 0.795 194 A HN 0.390 nan 8.150 nan 0.000 0.460 195 A N -1.607 121.168 122.820 -0.074 0.000 2.465 195 A HA 0.517 4.837 4.320 -0.000 0.000 0.255 195 A C 1.363 178.913 177.584 -0.056 0.000 1.274 195 A CA 0.965 52.960 52.037 -0.071 0.000 0.920 195 A CB -0.939 17.997 19.000 -0.108 0.000 1.033 195 A HN 2.005 nan 8.150 nan 0.000 0.516 196 G N -0.112 108.659 108.800 -0.048 0.000 2.593 196 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 196 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 196 G C 0.528 175.408 174.900 -0.033 0.000 1.312 196 G CA 0.130 45.210 45.100 -0.033 0.000 0.896 196 G HN 0.164 nan 8.290 nan 0.000 0.574 197 E N 0.255 120.443 120.200 -0.020 0.000 2.153 197 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 197 E C 2.355 178.948 176.600 -0.012 0.000 0.988 197 E CA 1.450 57.842 56.400 -0.014 0.000 0.811 197 E CB -0.200 29.498 29.700 -0.004 0.000 0.746 197 E HN 0.600 nan 8.360 nan 0.000 0.466 198 K N 0.657 121.050 120.400 -0.011 0.000 2.032 198 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 198 K C 2.206 178.775 176.600 -0.050 0.000 1.048 198 K CA 1.651 57.935 56.287 -0.005 0.000 0.927 198 K CB -0.385 32.115 32.500 -0.000 0.000 0.712 198 K HN 0.126 nan 8.250 nan 0.000 0.441 199 G N 0.971 109.717 108.800 -0.090 0.000 2.418 199 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 199 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 199 G C 1.593 176.447 174.900 -0.077 0.000 1.158 199 G CA 0.863 45.891 45.100 -0.119 0.000 0.771 199 G HN 0.355 nan 8.290 nan 0.000 0.545 200 R N 0.554 121.022 120.500 -0.054 0.000 2.105 200 R HA 0.012 4.352 4.340 -0.000 0.000 0.239 200 R C 2.715 178.993 176.300 -0.037 0.000 1.135 200 R CA 1.397 57.470 56.100 -0.044 0.000 0.967 200 R CB -0.330 29.951 30.300 -0.033 0.000 0.861 200 R HN 0.294 nan 8.270 nan 0.000 0.442 201 A N -0.096 122.713 122.820 -0.019 0.000 2.121 201 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 201 A C 1.715 179.297 177.584 -0.003 0.000 1.154 201 A CA 0.838 52.872 52.037 -0.004 0.000 0.679 201 A CB -0.058 18.959 19.000 0.029 0.000 0.795 201 A HN 0.250 nan 8.150 nan 0.000 0.458 202 M N -0.426 119.174 119.600 -0.000 0.000 2.495 202 M HA 0.229 4.709 4.480 -0.000 0.000 0.237 202 M C 1.501 177.776 176.300 -0.041 0.000 1.131 202 M CA 0.302 55.625 55.300 0.039 0.000 1.032 202 M CB -0.820 31.804 32.600 0.041 0.000 1.513 202 M HN 0.393 nan 8.290 nan 0.000 0.488 203 L N 0.392 121.568 121.223 -0.077 0.000 2.042 203 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 203 L C -0.413 176.397 176.870 -0.101 0.000 1.076 203 L CA 1.614 56.411 54.840 -0.072 0.000 0.749 203 L CB -2.137 39.886 42.059 -0.059 0.000 0.893 203 L HN 0.166 nan 8.230 nan 0.000 0.432 204 P HA -0.187 nan 4.420 nan 0.000 0.215 204 P C 1.336 178.532 177.300 -0.175 0.000 1.157 204 P CA 1.556 64.514 63.100 -0.237 0.000 0.874 204 P CB -0.165 31.296 31.700 -0.397 0.000 0.790 205 H N -1.205 117.889 119.070 0.041 0.000 2.363 205 H HA 0.050 4.606 4.556 0.000 0.000 0.301 205 H C 2.163 177.537 175.328 0.078 0.000 1.074 205 H CA 0.945 57.026 56.048 0.056 0.000 1.354 205 H CB -1.159 28.632 29.762 0.048 0.000 1.397 205 H HN 0.136 nan 8.280 nan 0.000 0.516 206 L N 0.695 121.997 121.223 0.132 0.000 2.131 206 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 206 L C 2.144 179.108 176.870 0.157 0.000 1.092 206 L CA 0.959 55.863 54.840 0.107 0.000 0.759 206 L CB -0.231 41.837 42.059 0.016 0.000 0.903 206 L HN 0.112 nan 8.230 nan 0.000 0.435 207 D N -0.151 120.301 120.400 0.088 0.000 2.077 207 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 207 D C 2.294 178.656 176.300 0.104 0.000 0.989 207 D CA 0.971 55.017 54.000 0.076 0.000 0.831 207 D CB -0.192 40.624 40.800 0.027 0.000 0.979 207 D HN 0.112 nan 8.370 nan 0.000 0.449 208 R N 0.120 120.684 120.500 0.105 0.000 2.133 208 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 208 R C 2.410 178.787 176.300 0.128 0.000 1.137 208 R CA 1.362 57.526 56.100 0.107 0.000 0.947 208 R CB -1.464 28.911 30.300 0.126 0.000 0.865 208 R HN 0.428 nan 8.270 nan 0.000 0.437 209 Y N 1.295 121.632 120.300 0.062 0.000 2.081 209 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 209 Y C 2.474 178.415 175.900 0.069 0.000 1.163 209 Y CA 2.038 60.178 58.100 0.066 0.000 1.135 209 Y CB -0.547 37.958 38.460 0.074 0.000 0.970 209 Y HN 0.142 nan 8.280 nan 0.000 0.498 210 A N 0.338 123.277 122.820 0.198 0.000 1.892 210 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 210 A C 2.028 179.604 177.584 -0.013 0.000 1.188 210 A CA 2.214 54.302 52.037 0.085 0.000 0.631 210 A CB -0.959 18.123 19.000 0.137 0.000 0.822 210 A HN 0.685 nan 8.150 nan 0.000 0.447 211 E N -0.388 119.819 120.200 0.012 0.000 2.058 211 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 211 E C 2.319 178.903 176.600 -0.025 0.000 0.997 211 E CA 1.224 57.629 56.400 0.007 0.000 0.801 211 E CB -0.325 29.389 29.700 0.023 0.000 0.746 211 E HN 0.629 nan 8.360 nan 0.000 0.450 212 A N 0.630 123.411 122.820 -0.064 0.000 1.902 212 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 212 A C 2.474 179.978 177.584 -0.133 0.000 1.181 212 A CA 1.462 53.442 52.037 -0.094 0.000 0.623 212 A CB -0.591 18.347 19.000 -0.103 0.000 0.818 212 A HN 0.150 nan 8.150 nan 0.000 0.443 213 V N -0.192 119.592 119.914 -0.217 0.000 2.548 213 V HA -0.076 4.044 4.120 -0.000 0.000 0.249 213 V C 2.722 178.818 176.094 0.005 0.000 1.055 213 V CA 1.555 63.750 62.300 -0.174 0.000 1.065 213 V CB -1.654 29.972 31.823 -0.329 0.000 0.681 213 V HN 0.550 nan 8.190 nan 0.000 0.462 214 G N 0.204 109.009 108.800 0.010 0.000 2.421 214 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 214 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 214 G C 1.570 176.516 174.900 0.077 0.000 1.171 214 G CA 1.108 46.243 45.100 0.058 0.000 0.775 214 G HN 0.414 nan 8.290 nan 0.000 0.543 215 L N 1.216 122.459 121.223 0.034 0.000 2.017 215 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 215 L C 3.164 179.984 176.870 -0.084 0.000 1.073 215 L CA 2.046 56.893 54.840 0.011 0.000 0.745 215 L CB -0.558 41.502 42.059 0.001 0.000 0.894 215 L HN 0.241 nan 8.230 nan 0.000 0.432 216 A N -1.484 121.275 122.820 -0.102 0.000 2.019 216 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 216 A C 2.266 179.764 177.584 -0.144 0.000 1.164 216 A CA 1.687 53.619 52.037 -0.174 0.000 0.644 216 A CB -1.110 17.790 19.000 -0.167 0.000 0.805 216 A HN 0.526 nan 8.150 nan 0.000 0.449 217 F N 0.204 120.058 119.950 -0.161 0.000 2.134 217 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 217 F C 2.664 178.390 175.800 -0.123 0.000 1.097 217 F CA 1.885 59.807 58.000 -0.130 0.000 1.264 217 F CB 0.054 39.024 39.000 -0.051 0.000 1.001 217 F HN 0.202 nan 8.300 nan 0.000 0.479 218 Q N -0.008 119.875 119.800 0.138 0.000 2.016 218 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 218 Q C 2.534 178.489 176.000 -0.074 0.000 0.978 218 Q CA 1.716 57.534 55.803 0.025 0.000 0.833 218 Q CB -1.014 27.583 28.738 -0.235 0.000 0.895 218 Q HN 0.346 nan 8.270 nan 0.000 0.427 219 V N 1.413 121.126 119.914 -0.336 0.000 2.324 219 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 219 V C 2.345 178.300 176.094 -0.231 0.000 1.060 219 V CA 2.144 64.134 62.300 -0.517 0.000 1.042 219 V CB -0.609 30.723 31.823 -0.818 0.000 0.650 219 V HN 0.349 nan 8.190 nan 0.000 0.450 220 Q N -0.301 119.353 119.800 -0.244 0.000 2.436 220 Q HA -0.123 4.217 4.340 -0.000 0.000 0.209 220 Q C 1.517 177.401 176.000 -0.194 0.000 0.965 220 Q CA 1.217 56.876 55.803 -0.239 0.000 0.910 220 Q CB -0.223 28.310 28.738 -0.342 0.000 0.980 220 Q HN 0.644 nan 8.270 nan 0.000 0.491 221 D N 0.360 120.686 120.400 -0.123 0.000 2.092 221 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 221 D C 1.037 177.329 176.300 -0.013 0.000 0.978 221 D CA 1.434 55.407 54.000 -0.045 0.000 0.861 221 D CB -0.325 40.510 40.800 0.058 0.000 1.005 221 D HN 0.234 nan 8.370 nan 0.000 0.450 222 D N 0.467 120.889 120.400 0.038 0.000 2.248 222 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 222 D C 2.076 178.384 176.300 0.015 0.000 1.013 222 D CA 0.806 54.839 54.000 0.054 0.000 0.883 222 D CB -0.482 40.394 40.800 0.126 0.000 0.915 222 D HN 0.339 nan 8.370 nan 0.000 0.448 223 I N -0.240 120.317 120.570 -0.021 0.000 2.493 223 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 223 I C 2.143 178.231 176.117 -0.048 0.000 1.160 223 I CA 0.553 61.828 61.300 -0.041 0.000 1.445 223 I CB -0.031 37.923 38.000 -0.076 0.000 1.086 223 I HN 0.007 nan 8.210 nan 0.000 0.433 224 L N -0.292 120.897 121.223 -0.056 0.000 2.307 224 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 224 L C 1.939 178.794 176.870 -0.026 0.000 1.099 224 L CA 0.511 55.319 54.840 -0.053 0.000 0.816 224 L CB -0.460 41.554 42.059 -0.076 0.000 0.952 224 L HN 0.148 nan 8.230 nan 0.000 0.455 225 D N 0.644 121.038 120.400 -0.010 0.000 2.092 225 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 225 D C 2.097 178.397 176.300 0.000 0.000 0.994 225 D CA 1.446 55.449 54.000 0.004 0.000 0.828 225 D CB -0.049 40.762 40.800 0.019 0.000 0.963 225 D HN 0.147 nan 8.370 nan 0.000 0.450 226 I N 0.465 121.035 120.570 -0.001 0.000 2.394 226 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 226 I C 1.349 177.460 176.117 -0.010 0.000 1.136 226 I CA 0.788 62.087 61.300 -0.002 0.000 1.425 226 I CB 0.142 38.142 38.000 -0.000 0.000 1.079 226 I HN -0.030 nan 8.210 nan 0.000 0.425 227 I N -0.059 120.500 120.570 -0.018 0.000 3.555 227 I HA 0.077 4.247 4.170 -0.000 0.000 0.343 227 I C 0.855 176.959 176.117 -0.021 0.000 1.426 227 I CA 0.238 61.524 61.300 -0.023 0.000 1.157 227 I CB -0.425 37.555 38.000 -0.034 0.000 1.526 227 I HN 0.216 nan 8.210 nan 0.000 0.461 228 S N -2.606 113.086 115.700 -0.014 0.000 2.820 228 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 228 S C 0.340 174.936 174.600 -0.006 0.000 1.043 228 S CA -0.607 57.587 58.200 -0.011 0.000 1.245 228 S CB 0.282 63.477 63.200 -0.008 0.000 1.187 228 S HN 0.180 nan 8.310 nan 0.000 0.673 246 S N 1.709 117.394 115.700 -0.025 0.000 2.592 246 S HA 0.250 4.720 4.470 -0.000 0.000 0.305 246 S C -0.586 173.983 174.600 -0.051 0.000 1.118 246 S CA -0.492 57.684 58.200 -0.041 0.000 1.075 246 S CB 0.236 63.401 63.200 -0.058 0.000 1.107 246 S HN 0.447 nan 8.310 nan 0.000 0.503 247 T N -0.041 114.493 114.554 -0.033 0.000 2.912 247 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 247 T C 0.694 175.386 174.700 -0.014 0.000 1.030 247 T CA -0.758 61.332 62.100 -0.018 0.000 1.020 247 T CB 0.658 69.544 68.868 0.031 0.000 1.056 247 T HN 0.289 nan 8.240 nan 0.000 0.480 248 Y N 1.740 122.057 120.300 0.028 0.000 2.151 248 Y HA 0.014 4.564 4.550 0.000 0.000 0.284 248 Y C -0.720 175.178 175.900 -0.003 0.000 1.166 248 Y CA 1.472 59.574 58.100 0.004 0.000 1.163 248 Y CB -1.831 36.610 38.460 -0.033 0.000 0.974 248 Y HN 0.571 nan 8.280 nan 0.000 0.511 249 P HA -0.108 nan 4.420 nan 0.000 0.217 249 P C 1.361 178.692 177.300 0.052 0.000 1.151 249 P CA 2.106 65.253 63.100 0.078 0.000 0.828 249 P CB -0.100 31.632 31.700 0.053 0.000 0.788 250 A N -0.598 122.247 122.820 0.041 0.000 1.898 250 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 250 A C 2.099 179.697 177.584 0.022 0.000 1.181 250 A CA 1.241 53.291 52.037 0.023 0.000 0.620 250 A CB -1.607 17.400 19.000 0.011 0.000 0.819 250 A HN 0.129 nan 8.150 nan 0.000 0.442 251 L N -1.222 120.018 121.223 0.028 0.000 2.552 251 L HA 0.133 4.473 4.340 -0.000 0.000 0.227 251 L C 1.351 178.248 176.870 0.046 0.000 1.146 251 L CA 0.507 55.364 54.840 0.029 0.000 0.858 251 L CB 0.128 42.197 42.059 0.018 0.000 0.969 251 L HN 0.371 nan 8.230 nan 0.000 0.451 252 L N -2.098 119.158 121.223 0.055 0.000 3.467 252 L HA 0.362 4.702 4.340 -0.000 0.000 0.315 252 L C 0.690 177.579 176.870 0.033 0.000 1.184 252 L CA 0.040 54.910 54.840 0.051 0.000 1.124 252 L CB 0.665 42.769 42.059 0.074 0.000 1.585 252 L HN 0.156 nan 8.230 nan 0.000 0.617 253 G N 0.858 109.677 108.800 0.031 0.000 2.755 253 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.686 253 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.686 253 G C 0.213 175.121 174.900 0.014 0.000 1.427 253 G CA -0.068 45.042 45.100 0.018 0.000 0.873 253 G HN 0.040 nan 8.290 nan 0.000 0.580 254 L N 0.527 121.753 121.223 0.005 0.000 1.997 254 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 254 L C 2.706 179.568 176.870 -0.014 0.000 1.074 254 L CA 3.273 58.110 54.840 -0.004 0.000 0.763 254 L CB -0.492 41.560 42.059 -0.011 0.000 0.890 254 L HN 0.821 nan 8.230 nan 0.000 0.434 255 E N -1.012 119.179 120.200 -0.015 0.000 2.152 255 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 255 E C 2.057 178.645 176.600 -0.019 0.000 0.983 255 E CA 0.837 57.223 56.400 -0.023 0.000 0.818 255 E CB -0.435 29.251 29.700 -0.024 0.000 0.758 255 E HN 0.714 nan 8.360 nan 0.000 0.467 256 G N 1.373 110.170 108.800 -0.006 0.000 2.422 256 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 256 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 256 G C 1.655 176.555 174.900 0.001 0.000 1.140 256 G CA 0.782 45.883 45.100 0.002 0.000 0.775 256 G HN 0.323 nan 8.290 nan 0.000 0.545 257 A N 0.476 123.295 122.820 -0.002 0.000 1.855 257 A HA 0.050 4.370 4.320 -0.000 0.000 0.213 257 A C 2.278 179.824 177.584 -0.064 0.000 1.195 257 A CA 1.618 53.641 52.037 -0.024 0.000 0.610 257 A CB -0.399 18.600 19.000 -0.001 0.000 0.837 257 A HN 0.365 nan 8.150 nan 0.000 0.444 258 Q N -1.021 118.748 119.800 -0.053 0.000 2.181 258 Q HA -0.271 4.069 4.340 -0.000 0.000 0.205 258 Q C 2.228 178.208 176.000 -0.034 0.000 0.980 258 Q CA 1.786 57.554 55.803 -0.058 0.000 0.862 258 Q CB -0.154 28.549 28.738 -0.058 0.000 0.905 258 Q HN 0.686 nan 8.270 nan 0.000 0.429 259 Q N 1.006 120.790 119.800 -0.027 0.000 2.119 259 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 259 Q C 1.722 177.728 176.000 0.011 0.000 0.972 259 Q CA 1.589 57.391 55.803 -0.001 0.000 0.847 259 Q CB 0.021 28.754 28.738 -0.008 0.000 0.903 259 Q HN 0.244 nan 8.270 nan 0.000 0.433 260 K N -0.871 119.510 120.400 -0.032 0.000 2.025 260 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 260 K C 1.895 178.436 176.600 -0.098 0.000 1.049 260 K CA 1.199 57.447 56.287 -0.065 0.000 0.933 260 K CB -0.340 32.098 32.500 -0.104 0.000 0.714 260 K HN 0.183 nan 8.250 nan 0.000 0.438 261 A N 0.533 123.278 122.820 -0.124 0.000 1.883 261 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 261 A C 2.032 179.568 177.584 -0.079 0.000 1.186 261 A CA 2.084 54.036 52.037 -0.141 0.000 0.624 261 A CB -1.069 17.838 19.000 -0.155 0.000 0.822 261 A HN 0.663 nan 8.150 nan 0.000 0.444 262 H N -0.351 118.655 119.070 -0.106 0.000 2.387 262 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 262 H C 2.051 177.342 175.328 -0.063 0.000 1.090 262 H CA 2.191 58.193 56.048 -0.078 0.000 1.332 262 H CB -0.219 29.506 29.762 -0.062 0.000 1.386 262 H HN 0.400 nan 8.280 nan 0.000 0.516 263 T N 0.523 115.058 114.554 -0.032 0.000 2.867 263 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 263 T C 2.128 176.764 174.700 -0.107 0.000 1.057 263 T CA 1.207 63.269 62.100 -0.064 0.000 1.136 263 T CB -0.124 68.737 68.868 -0.012 0.000 0.874 263 T HN 0.251 nan 8.240 nan 0.000 0.466 264 L N 0.319 121.474 121.223 -0.114 0.000 2.109 264 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 264 L C 2.369 179.156 176.870 -0.139 0.000 1.086 264 L CA 0.505 55.275 54.840 -0.117 0.000 0.760 264 L CB -0.469 41.512 42.059 -0.130 0.000 0.910 264 L HN 0.214 nan 8.230 nan 0.000 0.437 265 L N -0.298 120.819 121.223 -0.176 0.000 2.131 265 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 265 L C 2.558 179.329 176.870 -0.166 0.000 1.092 265 L CA 1.736 56.470 54.840 -0.177 0.000 0.759 265 L CB -0.629 41.309 42.059 -0.203 0.000 0.903 265 L HN 0.247 nan 8.230 nan 0.000 0.435 266 Q N -0.457 119.213 119.800 -0.218 0.000 2.172 266 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 266 Q C 2.198 178.156 176.000 -0.070 0.000 0.964 266 Q CA 1.488 57.198 55.803 -0.154 0.000 0.855 266 Q CB -0.175 28.456 28.738 -0.177 0.000 0.918 266 Q HN 0.653 nan 8.270 nan 0.000 0.444 267 E N 0.505 120.666 120.200 -0.066 0.000 2.072 267 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 267 E C 1.835 178.436 176.600 0.002 0.000 0.985 267 E CA 0.987 57.371 56.400 -0.027 0.000 0.801 267 E CB 0.012 29.692 29.700 -0.034 0.000 0.750 267 E HN 0.328 nan 8.360 nan 0.000 0.452 268 A N 0.803 123.609 122.820 -0.023 0.000 1.828 268 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 268 A C 2.178 179.854 177.584 0.153 0.000 1.203 268 A CA 1.447 53.500 52.037 0.027 0.000 0.614 268 A CB -1.037 17.897 19.000 -0.109 0.000 0.844 268 A HN 0.267 nan 8.150 nan 0.000 0.445 269 L N -1.011 120.272 121.223 0.099 0.000 2.089 269 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 269 L C 2.597 179.511 176.870 0.074 0.000 1.079 269 L CA 1.501 56.398 54.840 0.096 0.000 0.758 269 L CB -0.629 41.455 42.059 0.041 0.000 0.891 269 L HN 0.506 nan 8.230 nan 0.000 0.433 270 L N -0.194 121.058 121.223 0.048 0.000 2.131 270 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 270 L C 2.546 179.449 176.870 0.054 0.000 1.092 270 L CA 1.838 56.700 54.840 0.037 0.000 0.759 270 L CB -0.509 41.564 42.059 0.023 0.000 0.903 270 L HN 0.149 nan 8.230 nan 0.000 0.435 271 A N -0.611 122.266 122.820 0.095 0.000 1.897 271 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 271 A C 2.181 179.827 177.584 0.104 0.000 1.181 271 A CA 1.552 53.665 52.037 0.127 0.000 0.620 271 A CB -0.810 18.306 19.000 0.193 0.000 0.821 271 A HN 0.451 nan 8.150 nan 0.000 0.443 272 L N -0.384 120.913 121.223 0.123 0.000 2.265 272 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 272 L C 2.318 179.196 176.870 0.012 0.000 1.117 272 L CA 1.165 56.039 54.840 0.057 0.000 0.782 272 L CB -0.546 41.553 42.059 0.068 0.000 0.914 272 L HN 0.492 nan 8.230 nan 0.000 0.441 273 E N 0.128 120.332 120.200 0.006 0.000 2.338 273 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 273 E C 2.097 178.651 176.600 -0.076 0.000 1.007 273 E CA 0.820 57.207 56.400 -0.021 0.000 0.849 273 E CB 0.048 29.742 29.700 -0.010 0.000 0.774 273 E HN 0.497 nan 8.360 nan 0.000 0.506 274 A N 0.727 123.460 122.820 -0.145 0.000 2.169 274 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 274 A C 1.091 178.475 177.584 -0.334 0.000 1.153 274 A CA 0.092 51.929 52.037 -0.334 0.000 0.756 274 A CB 0.004 18.614 19.000 -0.649 0.000 0.813 274 A HN 0.055 nan 8.150 nan 0.000 0.471 275 I N 0.872 121.358 120.570 -0.140 0.000 2.312 275 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 275 I C -2.020 174.120 176.117 0.038 0.000 1.031 275 I CA -1.872 59.440 61.300 0.020 0.000 1.293 275 I CB 1.648 39.701 38.000 0.089 0.000 1.403 275 I HN 0.004 nan 8.210 nan 0.000 0.484 276 P HA 0.090 nan 4.420 nan 0.000 0.258 276 P C -1.099 175.944 177.300 -0.430 0.000 1.559 276 P CA 0.689 63.649 63.100 -0.233 0.000 0.855 276 P CB -0.245 31.241 31.700 -0.358 0.000 1.594 277 Y N -1.721 118.569 120.300 -0.016 0.000 2.698 277 Y HA 0.364 4.914 4.550 -0.000 0.000 0.332 277 Y C 0.837 176.735 175.900 -0.004 0.000 1.119 277 Y CA -1.720 56.374 58.100 -0.010 0.000 1.109 277 Y CB 0.253 38.705 38.460 -0.014 0.000 1.308 277 Y HN -0.372 nan 8.280 nan 0.000 0.499 278 N N 0.369 119.177 118.700 0.181 0.000 2.410 278 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 278 N C 0.032 175.611 175.510 0.115 0.000 1.241 278 N CA 0.409 53.532 53.050 0.122 0.000 0.998 278 N CB 0.046 38.609 38.487 0.126 0.000 1.376 278 N HN 0.611 nan 8.380 nan 0.000 0.490 279 T N 1.793 116.396 114.554 0.082 0.000 3.284 279 T HA -0.069 4.281 4.350 -0.000 0.000 0.252 279 T C 1.392 176.133 174.700 0.069 0.000 1.144 279 T CA 0.057 62.187 62.100 0.050 0.000 1.021 279 T CB -0.119 68.765 68.868 0.028 0.000 0.984 279 T HN 0.641 nan 8.240 nan 0.000 0.545 280 E N 1.392 121.646 120.200 0.090 0.000 2.038 280 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 280 E C 1.610 178.234 176.600 0.040 0.000 1.000 280 E CA 1.329 57.752 56.400 0.039 0.000 0.803 280 E CB -0.078 29.601 29.700 -0.035 0.000 0.750 280 E HN 0.657 nan 8.360 nan 0.000 0.448 281 H N -0.060 119.067 119.070 0.096 0.000 2.470 281 H HA 0.004 4.560 4.556 -0.000 0.000 0.289 281 H C 2.331 177.770 175.328 0.184 0.000 1.033 281 H CA 0.862 57.000 56.048 0.151 0.000 1.331 281 H CB 0.285 30.113 29.762 0.110 0.000 1.414 281 H HN 0.257 nan 8.280 nan 0.000 0.545 282 L N 0.774 122.113 121.223 0.194 0.000 2.007 282 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 282 L C 2.799 179.861 176.870 0.319 0.000 1.073 282 L CA 1.470 56.395 54.840 0.142 0.000 0.744 282 L CB -0.443 41.464 42.059 -0.254 0.000 0.898 282 L HN 0.313 nan 8.230 nan 0.000 0.435 283 E N 0.854 121.176 120.200 0.204 0.000 2.086 283 E HA -0.350 4.000 4.350 -0.000 0.000 0.200 283 E C 1.926 178.612 176.600 0.144 0.000 1.012 283 E CA 1.956 58.481 56.400 0.208 0.000 0.812 283 E CB -0.516 29.258 29.700 0.122 0.000 0.743 283 E HN 0.567 nan 8.360 nan 0.000 0.453 284 E N 0.019 120.289 120.200 0.116 0.000 2.118 284 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 284 E C 1.883 178.488 176.600 0.008 0.000 0.992 284 E CA 1.231 57.611 56.400 -0.033 0.000 0.804 284 E CB -0.304 29.468 29.700 0.120 0.000 0.741 284 E HN 0.498 nan 8.360 nan 0.000 0.458 285 F N 0.884 120.922 119.950 0.146 0.000 2.259 285 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 285 F C 2.094 178.028 175.800 0.222 0.000 1.088 285 F CA 1.215 59.365 58.000 0.250 0.000 1.358 285 F CB -0.214 39.024 39.000 0.396 0.000 1.040 285 F HN 0.121 nan 8.300 nan 0.000 0.505 286 A N 1.185 124.127 122.820 0.203 0.000 1.851 286 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 286 A C 2.281 179.776 177.584 -0.148 0.000 1.195 286 A CA 1.954 53.993 52.037 0.003 0.000 0.622 286 A CB -0.898 18.152 19.000 0.084 0.000 0.831 286 A HN 0.441 nan 8.150 nan 0.000 0.444 287 R N -1.859 118.556 120.500 -0.140 0.000 2.112 287 R HA -0.257 4.083 4.340 -0.000 0.000 0.242 287 R C 2.211 178.396 176.300 -0.190 0.000 1.137 287 R CA 2.069 58.063 56.100 -0.177 0.000 0.944 287 R CB -0.875 29.268 30.300 -0.261 0.000 0.857 287 R HN 0.742 nan 8.270 nan 0.000 0.435 288 Y N 1.549 121.648 120.300 -0.334 0.000 2.193 288 Y HA -0.270 4.279 4.550 -0.000 0.000 0.285 288 Y C 2.063 177.757 175.900 -0.343 0.000 1.166 288 Y CA 1.504 59.444 58.100 -0.266 0.000 1.181 288 Y CB -0.183 38.127 38.460 -0.249 0.000 0.976 288 Y HN -0.182 nan 8.280 nan 0.000 0.520 289 V N 0.182 119.712 119.914 -0.641 0.000 2.332 289 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 289 V C 2.408 178.091 176.094 -0.685 0.000 1.055 289 V CA 2.121 63.950 62.300 -0.785 0.000 1.038 289 V CB -0.862 30.666 31.823 -0.493 0.000 0.651 289 V HN 0.592 nan 8.190 nan 0.000 0.450 290 V N -2.687 116.964 119.914 -0.439 0.000 3.307 290 V HA 0.150 4.270 4.120 -0.000 0.000 0.253 290 V C 1.730 177.668 176.094 -0.259 0.000 1.149 290 V CA 0.978 63.086 62.300 -0.321 0.000 1.112 290 V CB -0.257 31.441 31.823 -0.209 0.000 0.777 290 V HN 0.539 nan 8.190 nan 0.000 0.464 291 E N 1.470 121.527 120.200 -0.239 0.000 2.479 291 E HA 0.116 4.466 4.350 -0.000 0.000 0.193 291 E C 0.710 177.213 176.600 -0.163 0.000 1.049 291 E CA -0.319 56.006 56.400 -0.125 0.000 0.870 291 E CB 0.193 29.915 29.700 0.037 0.000 0.944 291 E HN 0.749 nan 8.360 nan 0.000 0.492 292 R N 1.002 121.292 120.500 -0.350 0.000 2.491 292 R HA 0.167 4.507 4.340 -0.000 0.000 0.283 292 R C 0.519 176.699 176.300 -0.200 0.000 1.072 292 R CA -0.288 55.607 56.100 -0.341 0.000 1.048 292 R CB 0.666 30.538 30.300 -0.712 0.000 0.983 292 R HN -0.269 nan 8.270 nan 0.000 0.450 293 K N 1.760 122.101 120.400 -0.098 0.000 2.426 293 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 293 K C 0.488 177.056 176.600 -0.054 0.000 1.028 293 K CA 0.057 56.303 56.287 -0.067 0.000 1.047 293 K CB -0.562 31.920 32.500 -0.029 0.000 0.821 293 K HN 0.793 nan 8.250 nan 0.000 0.513 294 N N 0.000 118.667 118.700 -0.056 0.000 1.763 294 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 294 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 294 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667