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 1qy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.457 56.400 0.094 0.000 0.976 1 E CB 0.000 29.772 29.700 0.121 0.000 0.812 2 E N 0.500 120.728 120.200 0.047 0.000 2.320 2 E HA 0.892 5.241 4.350 -0.001 0.000 0.264 2 E C -0.966 175.631 176.600 -0.005 0.000 0.923 2 E CA -1.187 55.193 56.400 -0.032 0.000 0.796 2 E CB 2.272 32.001 29.700 0.047 0.000 1.262 2 E HN 0.719 nan 8.360 nan 0.000 0.428 3 A N 0.778 123.555 122.820 -0.072 0.000 2.602 3 A HA 0.684 5.004 4.320 -0.001 0.000 0.290 3 A C -1.333 176.280 177.584 0.047 0.000 1.114 3 A CA -0.598 51.481 52.037 0.070 0.000 0.683 3 A CB 2.030 21.188 19.000 0.264 0.000 1.281 3 A HN 0.351 nan 8.150 nan 0.000 0.416 4 S N -0.813 114.914 115.700 0.046 0.000 2.536 4 S HA 0.512 4.982 4.470 -0.001 0.000 0.298 4 S C 1.215 175.597 174.600 -0.362 0.000 1.083 4 S CA 0.295 58.438 58.200 -0.095 0.000 0.995 4 S CB 1.481 64.655 63.200 -0.044 0.000 1.058 4 S HN 1.842 nan 8.310 nan 0.000 0.488 5 S N 2.141 117.394 115.700 -0.745 0.000 2.442 5 S HA -0.116 4.353 4.470 -0.001 0.000 0.236 5 S C 1.571 175.862 174.600 -0.515 0.000 1.007 5 S CA 1.615 58.989 58.200 -1.376 0.000 0.965 5 S CB -1.105 61.535 63.200 -0.933 0.000 0.773 5 S HN 0.942 nan 8.310 nan 0.000 0.504 6 T N -1.500 112.901 114.554 -0.254 0.000 3.129 6 T HA 0.372 4.722 4.350 -0.001 0.000 0.251 6 T C 0.929 175.605 174.700 -0.040 0.000 1.117 6 T CA 0.136 62.170 62.100 -0.110 0.000 1.034 6 T CB -0.347 68.477 68.868 -0.074 0.000 0.968 6 T HN 0.450 nan 8.240 nan 0.000 0.526 7 G N 0.754 109.543 108.800 -0.018 0.000 2.507 7 G HA2 0.424 4.384 3.960 -0.001 0.000 0.271 7 G HA3 0.424 4.384 3.960 -0.001 0.000 0.271 7 G C 0.597 175.561 174.900 0.106 0.000 1.189 7 G CA -0.884 44.247 45.100 0.052 0.000 0.859 7 G HN 0.140 nan 8.290 nan 0.000 0.542 8 R N -0.195 120.359 120.500 0.089 0.000 2.148 8 R HA -0.078 4.261 4.340 -0.001 0.000 0.227 8 R C 2.086 178.460 176.300 0.123 0.000 1.103 8 R CA 1.854 58.009 56.100 0.092 0.000 0.983 8 R CB -0.332 30.005 30.300 0.062 0.000 0.874 8 R HN 0.813 nan 8.270 nan 0.000 0.451 9 N N -1.277 117.511 118.700 0.146 0.000 2.322 9 N HA -0.053 4.687 4.740 -0.001 0.000 0.194 9 N C -0.392 175.257 175.510 0.232 0.000 1.126 9 N CA -0.497 52.645 53.050 0.153 0.000 0.845 9 N CB -0.037 38.528 38.487 0.130 0.000 0.976 9 N HN -0.031 nan 8.380 nan 0.000 0.475 10 F N 2.843 122.860 119.950 0.112 0.000 2.578 10 F HA 0.066 4.593 4.527 -0.001 0.000 0.376 10 F C 0.200 176.086 175.800 0.144 0.000 1.085 10 F CA -0.380 57.721 58.000 0.169 0.000 1.260 10 F CB 0.347 39.431 39.000 0.139 0.000 1.095 10 F HN 0.091 nan 8.300 nan 0.000 0.573 11 N N 5.347 123.746 118.700 -0.501 0.000 2.696 11 N HA 0.270 5.010 4.740 -0.001 0.000 0.246 11 N C 0.419 175.427 175.510 -0.836 0.000 1.057 11 N CA -0.525 52.210 53.050 -0.525 0.000 0.867 11 N CB 0.892 39.124 38.487 -0.425 0.000 1.141 11 N HN 0.478 nan 8.380 nan 0.000 0.517 12 V N 2.514 121.970 119.914 -0.763 0.000 2.469 12 V HA -0.226 3.894 4.120 -0.001 0.000 0.251 12 V C 1.937 177.887 176.094 -0.240 0.000 1.064 12 V CA 1.611 63.623 62.300 -0.479 0.000 1.066 12 V CB -0.540 31.292 31.823 0.015 0.000 0.667 12 V HN 0.708 nan 8.190 nan 0.000 0.461 13 E N 0.259 120.320 120.200 -0.232 0.000 2.160 13 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 13 E C 2.126 178.617 176.600 -0.183 0.000 0.991 13 E CA 1.044 57.340 56.400 -0.173 0.000 0.810 13 E CB -0.185 29.416 29.700 -0.165 0.000 0.742 13 E HN 0.606 nan 8.360 nan 0.000 0.466 14 K N 0.691 120.903 120.400 -0.313 0.000 2.439 14 K HA -0.058 4.262 4.320 -0.001 0.000 0.197 14 K C 1.970 178.586 176.600 0.026 0.000 1.041 14 K CA 0.667 56.754 56.287 -0.335 0.000 0.970 14 K CB -0.067 31.840 32.500 -0.987 0.000 0.773 14 K HN 0.358 nan 8.250 nan 0.000 0.479 15 I N -2.151 118.512 120.570 0.154 0.000 3.883 15 I HA 0.075 4.245 4.170 -0.001 0.000 0.326 15 I C 0.187 176.544 176.117 0.400 0.000 1.283 15 I CA -0.569 60.991 61.300 0.433 0.000 1.161 15 I CB -0.243 37.970 38.000 0.356 0.000 1.012 15 I HN -0.133 nan 8.210 nan 0.000 0.421 16 N N 2.084 120.873 118.700 0.148 0.000 2.441 16 N HA 0.447 5.186 4.740 -0.001 0.000 0.251 16 N C 0.416 175.960 175.510 0.057 0.000 1.242 16 N CA 1.754 54.852 53.050 0.081 0.000 0.898 16 N CB 0.604 39.070 38.487 -0.036 0.000 1.100 16 N HN 0.648 nan 8.380 nan 0.000 0.443 17 G N 1.371 110.199 108.800 0.047 0.000 2.378 17 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.198 17 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.198 17 G C -1.022 173.782 174.900 -0.160 0.000 1.223 17 G CA -0.432 44.626 45.100 -0.069 0.000 1.088 17 G HN 0.805 nan 8.290 nan 0.000 0.530 18 E N -0.277 119.750 120.200 -0.289 0.000 2.384 18 E HA 0.442 4.792 4.350 -0.001 0.000 0.266 18 E C -0.849 175.405 176.600 -0.577 0.000 1.012 18 E CA -0.216 55.993 56.400 -0.320 0.000 0.901 18 E CB 0.390 29.953 29.700 -0.228 0.000 0.967 18 E HN 0.436 nan 8.360 nan 0.000 0.435 19 W N 1.819 123.000 121.300 -0.199 0.000 3.118 19 W HA 0.350 5.010 4.660 -0.000 0.000 0.328 19 W C -0.604 175.730 176.519 -0.309 0.000 1.239 19 W CA -0.715 56.558 57.345 -0.119 0.000 1.176 19 W CB 1.524 30.924 29.460 -0.101 0.000 1.433 19 W HN 0.448 nan 8.180 nan 0.000 0.562 20 H N 0.415 119.736 119.070 0.418 0.000 2.806 20 H HA 0.308 4.863 4.556 -0.001 0.000 0.367 20 H C -0.853 174.694 175.328 0.365 0.000 1.136 20 H CA -0.809 55.429 56.048 0.316 0.000 1.178 20 H CB 2.222 32.117 29.762 0.223 0.000 1.718 20 H HN 0.094 nan 8.280 nan 0.000 0.540 21 T N 3.942 118.763 114.554 0.445 0.000 2.799 21 T HA 0.072 4.422 4.350 -0.001 0.000 0.296 21 T C 1.547 176.318 174.700 0.119 0.000 0.947 21 T CA -0.233 62.010 62.100 0.238 0.000 1.141 21 T CB 0.219 69.165 68.868 0.130 0.000 0.891 21 T HN 0.352 nan 8.240 nan 0.000 0.533 22 I N 2.908 123.429 120.570 -0.081 0.000 2.947 22 I HA 0.350 4.520 4.170 -0.001 0.000 0.263 22 I C 0.801 176.830 176.117 -0.147 0.000 1.130 22 I CA 0.775 62.032 61.300 -0.072 0.000 1.448 22 I CB -0.176 37.763 38.000 -0.102 0.000 1.222 22 I HN 0.511 nan 8.210 nan 0.000 0.453 23 I N 1.382 121.751 120.570 -0.334 0.000 2.722 23 I HA 0.357 4.527 4.170 -0.001 0.000 0.295 23 I C -1.051 174.887 176.117 -0.299 0.000 1.161 23 I CA -0.448 60.693 61.300 -0.265 0.000 1.032 23 I CB 3.169 40.994 38.000 -0.291 0.000 1.244 23 I HN -0.144 nan 8.210 nan 0.000 0.421 24 L N 4.375 125.537 121.223 -0.102 0.000 2.341 24 L HA 0.937 5.277 4.340 -0.001 0.000 0.267 24 L C -0.378 176.551 176.870 0.098 0.000 1.009 24 L CA -0.622 54.201 54.840 -0.029 0.000 0.819 24 L CB 2.111 44.132 42.059 -0.063 0.000 1.323 24 L HN 0.725 nan 8.230 nan 0.000 0.425 25 A N 1.284 124.185 122.820 0.135 0.000 2.539 25 A HA 0.850 5.169 4.320 -0.001 0.000 0.296 25 A C -1.114 176.502 177.584 0.053 0.000 1.073 25 A CA -0.494 51.599 52.037 0.093 0.000 0.700 25 A CB 2.210 21.262 19.000 0.087 0.000 1.296 25 A HN 0.514 nan 8.150 nan 0.000 0.405 26 S N -0.397 115.316 115.700 0.023 0.000 2.543 26 S HA 0.451 4.921 4.470 -0.001 0.000 0.274 26 S C -0.782 173.824 174.600 0.010 0.000 1.149 26 S CA 0.129 58.345 58.200 0.027 0.000 0.866 26 S CB 1.270 64.454 63.200 -0.027 0.000 1.111 26 S HN 0.932 nan 8.310 nan 0.000 0.457 27 D N 2.276 122.704 120.400 0.046 0.000 2.363 27 D HA 0.099 4.739 4.640 -0.001 0.000 0.226 27 D C 0.059 176.353 176.300 -0.010 0.000 1.020 27 D CA 0.429 54.446 54.000 0.028 0.000 0.892 27 D CB 0.009 40.841 40.800 0.053 0.000 0.900 27 D HN 0.348 nan 8.370 nan 0.000 0.531 28 K N 0.650 120.999 120.400 -0.084 0.000 2.624 28 K HA 0.252 4.572 4.320 -0.001 0.000 0.200 28 K C 0.569 177.031 176.600 -0.230 0.000 1.036 28 K CA -0.466 55.707 56.287 -0.190 0.000 1.029 28 K CB 1.409 33.695 32.500 -0.356 0.000 1.317 28 K HN -0.134 nan 8.250 nan 0.000 0.555 29 R N 1.885 122.309 120.500 -0.125 0.000 2.139 29 R HA -0.200 4.140 4.340 -0.001 0.000 0.243 29 R C 1.499 177.734 176.300 -0.108 0.000 1.145 29 R CA 2.172 58.214 56.100 -0.096 0.000 0.976 29 R CB 0.212 30.481 30.300 -0.053 0.000 0.866 29 R HN 0.601 nan 8.270 nan 0.000 0.449 30 E N -0.102 120.024 120.200 -0.123 0.000 2.265 30 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 30 E C 1.261 177.795 176.600 -0.109 0.000 0.996 30 E CA 1.044 57.385 56.400 -0.098 0.000 0.832 30 E CB 0.013 29.662 29.700 -0.086 0.000 0.756 30 E HN 0.115 nan 8.360 nan 0.000 0.491 31 K N 0.979 121.253 120.400 -0.210 0.000 2.283 31 K HA 0.006 4.326 4.320 -0.001 0.000 0.202 31 K C 1.881 178.478 176.600 -0.006 0.000 1.048 31 K CA 1.113 57.294 56.287 -0.176 0.000 0.948 31 K CB -0.167 31.968 32.500 -0.608 0.000 0.742 31 K HN 0.571 nan 8.250 nan 0.000 0.458 32 I N -3.275 117.271 120.570 -0.040 0.000 4.081 32 I HA 0.257 4.427 4.170 -0.001 0.000 0.333 32 I C -0.033 176.078 176.117 -0.009 0.000 1.413 32 I CA -0.520 60.778 61.300 -0.003 0.000 1.110 32 I CB 0.312 38.307 38.000 -0.009 0.000 1.082 32 I HN -0.164 nan 8.210 nan 0.000 0.402 33 E N 1.853 122.046 120.200 -0.010 0.000 2.405 33 E HA 0.046 4.396 4.350 -0.001 0.000 0.253 33 E C 0.233 176.847 176.600 0.023 0.000 1.257 33 E CA -0.211 56.191 56.400 0.005 0.000 0.960 33 E CB 0.688 30.385 29.700 -0.006 0.000 1.077 33 E HN 0.135 nan 8.360 nan 0.000 0.512 34 D N 0.387 120.809 120.400 0.036 0.000 2.191 34 D HA -0.217 4.422 4.640 -0.001 0.000 0.190 34 D C 0.596 176.926 176.300 0.051 0.000 1.007 34 D CA 1.698 55.730 54.000 0.054 0.000 0.865 34 D CB -0.145 40.684 40.800 0.047 0.000 0.929 34 D HN 0.351 nan 8.370 nan 0.000 0.447 35 N N -0.347 118.372 118.700 0.032 0.000 2.251 35 N HA 0.197 4.937 4.740 -0.001 0.000 0.217 35 N C 0.428 175.952 175.510 0.023 0.000 1.124 35 N CA -0.380 52.688 53.050 0.030 0.000 0.843 35 N CB 0.941 39.441 38.487 0.021 0.000 1.024 35 N HN 0.033 nan 8.380 nan 0.000 0.501 36 G N 0.163 108.977 108.800 0.024 0.000 2.503 36 G HA2 0.010 3.969 3.960 -0.001 0.000 0.257 36 G HA3 0.010 3.969 3.960 -0.001 0.000 0.257 36 G C 0.391 175.311 174.900 0.033 0.000 1.214 36 G CA -0.429 44.689 45.100 0.030 0.000 0.839 36 G HN 0.267 nan 8.290 nan 0.000 0.559 37 N N 0.100 118.826 118.700 0.042 0.000 2.459 37 N HA -0.026 4.714 4.740 -0.001 0.000 0.181 37 N C 0.632 176.013 175.510 -0.215 0.000 1.046 37 N CA 0.550 53.551 53.050 -0.081 0.000 0.904 37 N CB 0.060 38.423 38.487 -0.206 0.000 0.964 37 N HN 0.458 nan 8.380 nan 0.000 0.444 38 F N 0.516 120.489 119.950 0.039 0.000 2.664 38 F HA 0.217 4.744 4.527 -0.000 0.000 0.303 38 F C 0.968 176.696 175.800 -0.119 0.000 1.092 38 F CA -0.335 57.672 58.000 0.012 0.000 1.305 38 F CB 0.277 39.331 39.000 0.090 0.000 1.054 38 F HN -0.186 nan 8.300 nan 0.000 0.565 39 R N 2.232 122.703 120.500 -0.049 0.000 3.268 39 R HA 0.287 4.626 4.340 -0.001 0.000 0.217 39 R C -1.095 174.981 176.300 -0.373 0.000 1.568 39 R CA 0.052 56.040 56.100 -0.187 0.000 1.322 39 R CB -0.545 29.707 30.300 -0.080 0.000 1.280 39 R HN 0.249 nan 8.270 nan 0.000 0.667 40 L N 4.180 125.128 121.223 -0.459 0.000 2.307 40 L HA 0.438 4.777 4.340 -0.001 0.000 0.284 40 L C -0.670 175.922 176.870 -0.463 0.000 1.023 40 L CA -0.858 53.690 54.840 -0.488 0.000 0.810 40 L CB 1.521 43.090 42.059 -0.817 0.000 1.231 40 L HN 0.364 nan 8.230 nan 0.000 0.423 41 F N 3.630 123.540 119.950 -0.066 0.000 2.313 41 F HA 0.283 4.809 4.527 -0.000 0.000 0.369 41 F C 0.256 176.081 175.800 0.042 0.000 1.109 41 F CA -0.600 57.322 58.000 -0.131 0.000 1.132 41 F CB 1.147 39.710 39.000 -0.728 0.000 1.291 41 F HN 0.272 nan 8.300 nan 0.000 0.496 42 L N 3.528 124.921 121.223 0.283 0.000 2.461 42 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 42 L C 0.678 177.521 176.870 -0.044 0.000 1.197 42 L CA 0.825 55.645 54.840 -0.033 0.000 0.836 42 L CB 0.637 42.594 42.059 -0.170 0.000 1.105 42 L HN 0.692 nan 8.230 nan 0.000 0.477 43 E N 1.866 121.962 120.200 -0.173 0.000 2.399 43 E HA 0.131 4.481 4.350 -0.001 0.000 0.206 43 E C -0.704 175.803 176.600 -0.155 0.000 0.812 43 E CA 0.095 56.415 56.400 -0.133 0.000 1.138 43 E CB 0.636 30.316 29.700 -0.033 0.000 1.140 43 E HN 0.754 nan 8.360 nan 0.000 0.536 44 Q N 0.205 119.909 119.800 -0.160 0.000 2.578 44 Q HA 0.509 4.848 4.340 -0.001 0.000 0.284 44 Q C -1.410 174.543 176.000 -0.079 0.000 0.960 44 Q CA -0.632 55.129 55.803 -0.070 0.000 0.809 44 Q CB 1.516 30.218 28.738 -0.060 0.000 1.462 44 Q HN -0.041 nan 8.270 nan 0.000 0.392 45 I N 1.619 122.228 120.570 0.065 0.000 2.410 45 I HA 0.306 4.476 4.170 -0.001 0.000 0.286 45 I C -1.240 174.933 176.117 0.094 0.000 1.009 45 I CA -0.768 60.547 61.300 0.025 0.000 1.111 45 I CB 1.620 39.651 38.000 0.051 0.000 1.262 45 I HN 0.663 nan 8.210 nan 0.000 0.443 46 H N 5.878 124.921 119.070 -0.044 0.000 2.556 46 H HA 0.431 4.987 4.556 -0.001 0.000 0.310 46 H C -0.968 174.351 175.328 -0.014 0.000 1.057 46 H CA -0.310 55.723 56.048 -0.024 0.000 1.264 46 H CB 1.188 30.932 29.762 -0.029 0.000 1.404 46 H HN 0.225 nan 8.280 nan 0.000 0.462 47 V N 7.757 127.509 119.914 -0.270 0.000 2.432 47 V HA 0.175 4.294 4.120 -0.001 0.000 0.271 47 V C 0.307 176.276 176.094 -0.207 0.000 1.046 47 V CA -0.227 61.974 62.300 -0.166 0.000 0.945 47 V CB 0.292 32.047 31.823 -0.113 0.000 0.992 47 V HN 0.638 nan 8.190 nan 0.000 0.471 48 L N 3.128 124.306 121.223 -0.076 0.000 2.299 48 L HA 0.504 4.844 4.340 -0.001 0.000 0.268 48 L C 1.524 178.402 176.870 0.012 0.000 1.012 48 L CA -0.790 54.029 54.840 -0.035 0.000 0.816 48 L CB 1.195 43.269 42.059 0.025 0.000 1.355 48 L HN 0.530 nan 8.230 nan 0.000 0.457 49 E N 0.261 120.472 120.200 0.019 0.000 2.065 49 E HA -0.217 4.133 4.350 -0.001 0.000 0.201 49 E C 0.437 177.070 176.600 0.056 0.000 1.016 49 E CA 1.668 58.085 56.400 0.028 0.000 0.818 49 E CB 0.021 29.735 29.700 0.023 0.000 0.749 49 E HN 0.380 nan 8.360 nan 0.000 0.453 50 K N -0.015 120.427 120.400 0.071 0.000 2.706 50 K HA 0.164 4.484 4.320 -0.001 0.000 0.203 50 K C -0.713 175.975 176.600 0.148 0.000 1.102 50 K CA -0.091 56.248 56.287 0.087 0.000 1.058 50 K CB 1.347 33.876 32.500 0.047 0.000 0.779 50 K HN 0.047 nan 8.250 nan 0.000 0.483 51 S N -0.529 115.279 115.700 0.180 0.000 2.615 51 S HA 0.569 5.038 4.470 -0.001 0.000 0.269 51 S C -1.242 173.436 174.600 0.130 0.000 1.161 51 S CA -1.056 57.270 58.200 0.209 0.000 0.817 51 S CB 1.399 64.682 63.200 0.138 0.000 1.131 51 S HN 0.059 nan 8.310 nan 0.000 0.467 52 L N 1.399 122.656 121.223 0.056 0.000 2.362 52 L HA 0.670 5.010 4.340 -0.001 0.000 0.275 52 L C -1.079 175.805 176.870 0.022 0.000 0.998 52 L CA -1.121 53.700 54.840 -0.033 0.000 0.820 52 L CB 2.059 44.003 42.059 -0.192 0.000 1.270 52 L HN 0.572 nan 8.230 nan 0.000 0.415 53 V N 4.774 124.714 119.914 0.042 0.000 2.364 53 V HA 0.348 4.467 4.120 -0.001 0.000 0.272 53 V C 0.115 176.187 176.094 -0.037 0.000 1.036 53 V CA -0.332 61.993 62.300 0.042 0.000 0.880 53 V CB 1.426 33.301 31.823 0.087 0.000 0.991 53 V HN 0.487 nan 8.190 nan 0.000 0.460 54 L N 6.125 127.293 121.223 -0.091 0.000 2.272 54 L HA 0.546 4.886 4.340 -0.001 0.000 0.289 54 L C 0.079 176.727 176.870 -0.370 0.000 1.032 54 L CA -0.478 54.175 54.840 -0.311 0.000 0.810 54 L CB 1.067 42.934 42.059 -0.319 0.000 1.205 54 L HN 0.527 nan 8.230 nan 0.000 0.422 55 K N 4.205 124.336 120.400 -0.449 0.000 2.235 55 K HA 0.657 4.976 4.320 -0.001 0.000 0.266 55 K C -1.206 175.140 176.600 -0.424 0.000 0.980 55 K CA -0.362 55.752 56.287 -0.288 0.000 0.849 55 K CB 1.629 34.041 32.500 -0.147 0.000 1.098 55 K HN 0.214 nan 8.250 nan 0.000 0.445 56 F N 1.044 120.965 119.950 -0.047 0.000 2.654 56 F HA 0.401 4.928 4.527 -0.001 0.000 0.334 56 F C 0.547 176.387 175.800 0.066 0.000 1.078 56 F CA -0.912 57.062 58.000 -0.042 0.000 0.986 56 F CB 1.499 40.422 39.000 -0.130 0.000 1.362 56 F HN 0.505 nan 8.300 nan 0.000 0.498 57 H N -1.662 117.609 119.070 0.335 0.000 2.821 57 H HA 0.614 5.170 4.556 -0.001 0.000 0.373 57 H C -1.633 173.874 175.328 0.298 0.000 1.165 57 H CA -0.778 55.410 56.048 0.232 0.000 1.154 57 H CB 1.781 31.634 29.762 0.151 0.000 1.765 57 H HN 0.599 nan 8.280 nan 0.000 0.549 58 T N 0.895 115.669 114.554 0.366 0.000 2.940 58 T HA 0.549 4.899 4.350 -0.001 0.000 0.288 58 T C -1.081 173.827 174.700 0.346 0.000 1.045 58 T CA -0.530 61.758 62.100 0.313 0.000 1.018 58 T CB 1.404 70.358 68.868 0.143 0.000 1.151 58 T HN 0.446 nan 8.240 nan 0.000 0.529 59 V N 3.060 123.156 119.914 0.304 0.000 2.735 59 V HA 0.844 4.964 4.120 -0.001 0.000 0.310 59 V C -1.224 174.949 176.094 0.132 0.000 1.061 59 V CA -0.991 61.427 62.300 0.197 0.000 0.913 59 V CB 1.967 33.898 31.823 0.180 0.000 1.005 59 V HN 1.062 nan 8.190 nan 0.000 0.428 60 R N 1.062 121.612 120.500 0.083 0.000 2.522 60 R HA 0.622 4.962 4.340 -0.001 0.000 0.273 60 R C -0.844 175.480 176.300 0.039 0.000 1.133 60 R CA -0.786 55.350 56.100 0.060 0.000 0.969 60 R CB 0.113 30.445 30.300 0.054 0.000 1.235 60 R HN 0.528 nan 8.270 nan 0.000 0.433 61 D N 2.191 122.611 120.400 0.033 0.000 2.751 61 D HA -0.216 4.423 4.640 -0.001 0.000 0.233 61 D C -0.695 175.613 176.300 0.015 0.000 1.149 61 D CA 1.794 55.807 54.000 0.022 0.000 0.682 61 D CB -0.735 40.075 40.800 0.017 0.000 1.068 61 D HN 0.943 nan 8.370 nan 0.000 0.429 62 E N -1.977 118.232 120.200 0.015 0.000 2.868 62 E HA -0.296 4.054 4.350 -0.001 0.000 0.278 62 E C 0.093 176.688 176.600 -0.009 0.000 1.009 62 E CA 1.078 57.477 56.400 -0.000 0.000 0.856 62 E CB -0.848 28.849 29.700 -0.004 0.000 1.428 62 E HN 0.693 nan 8.360 nan 0.000 0.423 63 E N 0.364 120.565 120.200 0.003 0.000 2.224 63 E HA 0.349 4.699 4.350 -0.001 0.000 0.265 63 E C -0.790 175.814 176.600 0.007 0.000 0.878 63 E CA -0.745 55.652 56.400 -0.004 0.000 0.759 63 E CB 1.259 30.962 29.700 0.005 0.000 1.164 63 E HN 0.163 nan 8.360 nan 0.000 0.414 64 c N 2.765 121.350 118.600 -0.026 0.000 2.536 64 c HA 0.554 5.124 4.570 -0.001 0.000 0.396 64 c C -0.094 174.010 174.090 0.023 0.000 1.279 64 c CA -0.200 56.119 56.329 -0.017 0.000 2.148 64 c CB 0.538 42.937 42.510 -0.185 0.000 2.584 64 c HN 0.618 nan 8.230 nan 0.000 0.579 65 S N 1.987 117.741 115.700 0.090 0.000 2.538 65 S HA 0.365 4.835 4.470 -0.001 0.000 0.288 65 S C -0.964 173.715 174.600 0.131 0.000 1.108 65 S CA -0.619 57.632 58.200 0.085 0.000 0.971 65 S CB 1.321 64.568 63.200 0.079 0.000 1.041 65 S HN 0.702 nan 8.310 nan 0.000 0.483 66 E N 1.769 122.029 120.200 0.099 0.000 2.354 66 E HA 0.378 4.727 4.350 -0.001 0.000 0.269 66 E C -0.732 175.934 176.600 0.109 0.000 1.036 66 E CA -0.257 56.214 56.400 0.118 0.000 0.876 66 E CB 1.403 31.148 29.700 0.074 0.000 1.009 66 E HN 0.529 nan 8.360 nan 0.000 0.416 67 L N 1.120 122.423 121.223 0.133 0.000 2.464 67 L HA 0.383 4.723 4.340 -0.001 0.000 0.266 67 L C -0.971 175.984 176.870 0.141 0.000 0.965 67 L CA -0.317 54.589 54.840 0.110 0.000 0.833 67 L CB 2.015 44.112 42.059 0.064 0.000 1.296 67 L HN 0.423 nan 8.230 nan 0.000 0.405 68 S N 5.156 120.914 115.700 0.097 0.000 2.536 68 S HA 0.830 5.300 4.470 -0.001 0.000 0.298 68 S C -0.919 173.732 174.600 0.085 0.000 1.083 68 S CA -0.591 57.656 58.200 0.079 0.000 0.995 68 S CB 1.622 64.845 63.200 0.039 0.000 1.058 68 S HN 0.729 nan 8.310 nan 0.000 0.488 69 M N 3.346 123.000 119.600 0.089 0.000 2.470 69 M HA 0.515 4.995 4.480 -0.001 0.000 0.285 69 M C -1.931 174.424 176.300 0.092 0.000 1.213 69 M CA -0.654 54.705 55.300 0.098 0.000 0.901 69 M CB 2.211 34.885 32.600 0.123 0.000 1.718 69 M HN 0.446 nan 8.290 nan 0.000 0.469 70 V N 2.441 122.418 119.914 0.105 0.000 2.384 70 V HA 0.766 4.886 4.120 -0.001 0.000 0.287 70 V C -0.318 175.862 176.094 0.142 0.000 1.020 70 V CA -0.718 61.646 62.300 0.107 0.000 0.850 70 V CB 1.391 33.273 31.823 0.097 0.000 0.987 70 V HN 0.868 nan 8.190 nan 0.000 0.436 71 A N 3.998 126.914 122.820 0.160 0.000 2.288 71 A HA 0.689 5.009 4.320 -0.001 0.000 0.320 71 A C -0.469 177.256 177.584 0.236 0.000 1.217 71 A CA -0.631 51.534 52.037 0.212 0.000 0.840 71 A CB 0.438 19.622 19.000 0.307 0.000 1.179 71 A HN 0.768 nan 8.150 nan 0.000 0.504 72 D N 2.030 122.553 120.400 0.204 0.000 2.181 72 D HA 0.246 4.885 4.640 -0.001 0.000 0.248 72 D C -0.311 176.044 176.300 0.092 0.000 1.020 72 D CA -0.242 53.861 54.000 0.172 0.000 0.891 72 D CB 1.420 42.281 40.800 0.103 0.000 1.187 72 D HN 0.466 nan 8.370 nan 0.000 0.443 73 K N 0.661 121.043 120.400 -0.030 0.000 2.436 73 K HA 0.132 4.452 4.320 -0.001 0.000 0.275 73 K C 0.888 177.356 176.600 -0.219 0.000 0.999 73 K CA 0.063 56.123 56.287 -0.378 0.000 0.980 73 K CB 0.556 32.875 32.500 -0.302 0.000 0.919 73 K HN 0.483 nan 8.250 nan 0.000 0.484 74 T N -1.481 112.912 114.554 -0.268 0.000 2.893 74 T HA 0.145 4.494 4.350 -0.001 0.000 0.281 74 T C 1.000 175.628 174.700 -0.120 0.000 1.027 74 T CA -0.713 61.308 62.100 -0.131 0.000 0.953 74 T CB 0.714 69.520 68.868 -0.102 0.000 1.434 74 T HN 0.560 nan 8.240 nan 0.000 0.597 75 E N 0.385 120.543 120.200 -0.071 0.000 2.347 75 E HA 0.009 4.359 4.350 -0.001 0.000 0.196 75 E C 0.283 176.842 176.600 -0.068 0.000 1.008 75 E CA 0.452 56.817 56.400 -0.058 0.000 0.852 75 E CB -0.001 29.680 29.700 -0.033 0.000 0.783 75 E HN 0.556 nan 8.360 nan 0.000 0.505 76 K N 0.770 121.118 120.400 -0.087 0.000 2.183 76 K HA 0.596 4.915 4.320 -0.001 0.000 0.274 76 K C -0.439 176.088 176.600 -0.123 0.000 1.009 76 K CA -0.655 55.582 56.287 -0.083 0.000 0.888 76 K CB 1.780 34.240 32.500 -0.066 0.000 1.078 76 K HN -0.201 nan 8.250 nan 0.000 0.459 77 A N 2.078 124.843 122.820 -0.091 0.000 2.511 77 A HA 0.394 4.713 4.320 -0.001 0.000 0.242 77 A C 1.361 178.873 177.584 -0.120 0.000 1.069 77 A CA 0.648 52.629 52.037 -0.094 0.000 0.763 77 A CB -0.824 18.156 19.000 -0.033 0.000 1.001 77 A HN 1.233 nan 8.150 nan 0.000 0.498 78 G N 0.840 109.549 108.800 -0.153 0.000 2.179 78 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 78 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 78 G C 0.125 174.910 174.900 -0.191 0.000 0.977 78 G CA 0.686 45.692 45.100 -0.157 0.000 0.641 78 G HN 1.102 nan 8.290 nan 0.000 0.533 79 E N -0.463 119.544 120.200 -0.321 0.000 2.195 79 E HA 0.705 5.055 4.350 -0.001 0.000 0.271 79 E C -0.957 175.272 176.600 -0.618 0.000 0.923 79 E CA -0.993 55.216 56.400 -0.319 0.000 0.790 79 E CB 1.015 30.593 29.700 -0.203 0.000 1.155 79 E HN 0.220 nan 8.360 nan 0.000 0.402 80 Y N 0.522 120.472 120.300 -0.583 0.000 2.536 80 Y HA 0.357 4.907 4.550 -0.001 0.000 0.347 80 Y C -0.067 175.486 175.900 -0.577 0.000 1.000 80 Y CA -0.683 57.042 58.100 -0.625 0.000 1.051 80 Y CB 2.325 40.189 38.460 -0.993 0.000 1.259 80 Y HN 0.513 nan 8.280 nan 0.000 0.468 81 S N 0.933 116.546 115.700 -0.145 0.000 2.566 81 S HA 0.890 5.360 4.470 -0.001 0.000 0.298 81 S C -1.449 173.172 174.600 0.034 0.000 1.083 81 S CA -0.760 57.370 58.200 -0.117 0.000 0.978 81 S CB 1.927 65.132 63.200 0.009 0.000 1.073 81 S HN 0.745 nan 8.310 nan 0.000 0.491 82 V N 1.161 121.087 119.914 0.019 0.000 2.924 82 V HA 0.572 4.692 4.120 -0.001 0.000 0.300 82 V C -0.987 175.198 176.094 0.151 0.000 1.227 82 V CA -0.274 62.113 62.300 0.145 0.000 0.954 82 V CB 2.262 34.220 31.823 0.226 0.000 1.055 82 V HN 1.113 nan 8.190 nan 0.000 0.429 83 T N 6.616 121.298 114.554 0.213 0.000 2.749 83 T HA 0.599 4.948 4.350 -0.001 0.000 0.295 83 T C -1.393 173.464 174.700 0.261 0.000 0.936 83 T CA 0.265 62.508 62.100 0.238 0.000 1.060 83 T CB 0.224 69.224 68.868 0.219 0.000 0.904 83 T HN 0.799 nan 8.240 nan 0.000 0.500 84 Y N 3.107 123.463 120.300 0.093 0.000 2.282 84 Y HA 0.280 4.830 4.550 -0.001 0.000 0.317 84 Y C -0.394 175.548 175.900 0.070 0.000 1.236 84 Y CA -1.260 56.856 58.100 0.026 0.000 1.134 84 Y CB 0.849 39.277 38.460 -0.053 0.000 1.267 84 Y HN 0.684 nan 8.280 nan 0.000 0.410 85 D N 3.917 124.012 120.400 -0.509 0.000 2.686 85 D HA 0.063 4.703 4.640 -0.001 0.000 0.235 85 D C 0.341 176.673 176.300 0.054 0.000 1.160 85 D CA 2.971 56.791 54.000 -0.301 0.000 0.645 85 D CB -0.935 39.552 40.800 -0.522 0.000 1.039 85 D HN 1.638 nan 8.370 nan 0.000 0.423 86 G N -0.754 108.091 108.800 0.076 0.000 2.396 86 G HA2 0.090 4.050 3.960 -0.001 0.000 0.254 86 G HA3 0.090 4.050 3.960 -0.001 0.000 0.254 86 G C -0.987 174.044 174.900 0.219 0.000 1.248 86 G CA -0.462 44.727 45.100 0.148 0.000 1.033 86 G HN 0.664 nan 8.290 nan 0.000 0.502 87 F N 2.658 122.642 119.950 0.057 0.000 2.427 87 F HA 0.706 5.232 4.527 -0.001 0.000 0.346 87 F C -0.111 175.718 175.800 0.049 0.000 1.120 87 F CA -1.266 56.769 58.000 0.058 0.000 1.033 87 F CB 1.055 40.072 39.000 0.029 0.000 1.126 87 F HN 0.494 nan 8.300 nan 0.000 0.462 88 N N 3.304 121.639 118.700 -0.608 0.000 2.319 88 N HA 0.450 5.189 4.740 -0.001 0.000 0.305 88 N C -1.147 173.980 175.510 -0.639 0.000 1.103 88 N CA -0.466 52.301 53.050 -0.472 0.000 0.815 88 N CB 2.222 40.678 38.487 -0.053 0.000 1.288 88 N HN 0.644 nan 8.380 nan 0.000 0.493 89 T N -1.456 112.863 114.554 -0.392 0.000 2.893 89 T HA 0.801 5.151 4.350 -0.001 0.000 0.291 89 T C -0.611 174.078 174.700 -0.018 0.000 1.028 89 T CA -0.753 61.191 62.100 -0.259 0.000 0.995 89 T CB 1.012 69.754 68.868 -0.209 0.000 1.051 89 T HN 0.448 nan 8.240 nan 0.000 0.470 90 F N -0.931 118.987 119.950 -0.053 0.000 2.662 90 F HA 0.874 5.401 4.527 -0.001 0.000 0.312 90 F C -0.579 175.258 175.800 0.062 0.000 1.113 90 F CA -0.993 56.996 58.000 -0.017 0.000 0.951 90 F CB 1.421 40.404 39.000 -0.028 0.000 1.344 90 F HN 0.906 nan 8.300 nan 0.000 0.462 91 T N -1.110 113.641 114.554 0.328 0.000 2.865 91 T HA 0.736 5.085 4.350 -0.001 0.000 0.294 91 T C -1.118 173.724 174.700 0.237 0.000 1.119 91 T CA -0.817 61.402 62.100 0.199 0.000 1.007 91 T CB 1.988 70.904 68.868 0.080 0.000 1.225 91 T HN 0.762 nan 8.240 nan 0.000 0.515 92 I N 2.331 122.948 120.570 0.078 0.000 2.460 92 I HA 0.298 4.467 4.170 -0.001 0.000 0.277 92 I C -1.927 174.179 176.117 -0.019 0.000 1.057 92 I CA -2.635 58.687 61.300 0.037 0.000 1.179 92 I CB 2.071 40.056 38.000 -0.025 0.000 1.329 92 I HN 0.469 nan 8.210 nan 0.000 0.478 93 P HA -0.108 nan 4.420 nan 0.000 0.220 93 P C 0.091 177.428 177.300 0.062 0.000 1.148 93 P CA 1.211 64.338 63.100 0.046 0.000 0.803 93 P CB 0.204 31.954 31.700 0.082 0.000 0.782 94 K N -1.677 118.790 120.400 0.112 0.000 2.550 94 K HA 0.575 4.894 4.320 -0.001 0.000 0.252 94 K C -1.492 175.200 176.600 0.152 0.000 0.943 94 K CA -0.462 55.926 56.287 0.168 0.000 0.806 94 K CB 1.421 34.098 32.500 0.296 0.000 1.289 94 K HN -0.243 nan 8.250 nan 0.000 0.435 95 T N 1.174 115.660 114.554 -0.113 0.000 2.932 95 T HA 0.363 4.712 4.350 -0.001 0.000 0.318 95 T C -1.179 173.037 174.700 -0.806 0.000 1.265 95 T CA -0.502 61.285 62.100 -0.522 0.000 1.036 95 T CB 0.854 69.525 68.868 -0.329 0.000 1.209 95 T HN 0.644 nan 8.240 nan 0.000 0.484 96 D N 1.915 121.654 120.400 -1.103 0.000 2.440 96 D HA 0.114 4.753 4.640 -0.001 0.000 0.216 96 D C 0.636 176.773 176.300 -0.271 0.000 1.150 96 D CA -0.212 53.426 54.000 -0.603 0.000 0.832 96 D CB -0.357 40.198 40.800 -0.408 0.000 0.992 96 D HN 0.655 nan 8.370 nan 0.000 0.502 97 Y N 0.286 120.545 120.300 -0.069 0.000 2.919 97 Y HA -0.347 4.202 4.550 -0.001 0.000 0.489 97 Y C 1.290 177.234 175.900 0.074 0.000 1.116 97 Y CA 1.655 59.813 58.100 0.097 0.000 2.847 97 Y CB -1.651 36.826 38.460 0.028 0.000 0.845 97 Y HN 0.195 nan 8.280 nan 0.000 0.542 98 D N -0.666 119.824 120.400 0.150 0.000 2.346 98 D HA 0.067 4.707 4.640 -0.001 0.000 0.206 98 D C 1.455 177.776 176.300 0.034 0.000 1.001 98 D CA 0.904 54.935 54.000 0.051 0.000 0.871 98 D CB 0.002 40.835 40.800 0.055 0.000 0.943 98 D HN 0.578 nan 8.370 nan 0.000 0.518 99 N N -0.619 118.140 118.700 0.098 0.000 2.804 99 N HA 0.071 4.811 4.740 -0.001 0.000 0.250 99 N C 0.172 175.921 175.510 0.399 0.000 1.024 99 N CA 0.161 53.330 53.050 0.198 0.000 0.995 99 N CB 1.275 39.926 38.487 0.272 0.000 1.690 99 N HN 0.130 nan 8.380 nan 0.000 0.515 100 F N 0.196 120.351 119.950 0.342 0.000 2.620 100 F HA 0.773 5.300 4.527 -0.001 0.000 0.320 100 F C -1.137 174.803 175.800 0.233 0.000 1.069 100 F CA -1.159 57.045 58.000 0.341 0.000 0.953 100 F CB 1.500 40.587 39.000 0.145 0.000 1.322 100 F HN -0.213 nan 8.300 nan 0.000 0.479 101 L N 3.092 124.433 121.223 0.196 0.000 2.476 101 L HA 0.581 4.921 4.340 -0.001 0.000 0.269 101 L C -1.706 175.261 176.870 0.161 0.000 0.965 101 L CA -0.654 54.127 54.840 -0.099 0.000 0.845 101 L CB 1.889 43.456 42.059 -0.820 0.000 1.259 101 L HN 0.825 nan 8.230 nan 0.000 0.403 102 M N 4.772 124.517 119.600 0.241 0.000 2.227 102 M HA 0.669 5.148 4.480 -0.001 0.000 0.335 102 M C -0.392 176.035 176.300 0.211 0.000 1.053 102 M CA -0.401 55.054 55.300 0.259 0.000 0.973 102 M CB 1.903 34.718 32.600 0.358 0.000 1.623 102 M HN 0.660 nan 8.290 nan 0.000 0.434 103 A N 2.260 125.222 122.820 0.238 0.000 2.355 103 A HA 0.679 4.998 4.320 -0.001 0.000 0.324 103 A C -1.500 176.200 177.584 0.194 0.000 1.117 103 A CA -0.570 51.579 52.037 0.187 0.000 0.785 103 A CB 1.123 20.185 19.000 0.103 0.000 1.254 103 A HN 0.905 nan 8.150 nan 0.000 0.453 104 H N 2.200 121.303 119.070 0.056 0.000 2.609 104 H HA 0.662 5.217 4.556 -0.001 0.000 0.344 104 H C -2.092 173.254 175.328 0.030 0.000 1.040 104 H CA -0.401 55.624 56.048 -0.038 0.000 1.216 104 H CB 1.385 31.043 29.762 -0.175 0.000 1.529 104 H HN 0.673 nan 8.280 nan 0.000 0.519 105 L N 6.117 127.060 121.223 -0.466 0.000 2.381 105 L HA 0.464 4.804 4.340 -0.001 0.000 0.268 105 L C -1.566 174.982 176.870 -0.537 0.000 0.997 105 L CA -0.852 53.804 54.840 -0.306 0.000 0.818 105 L CB 1.674 43.639 42.059 -0.157 0.000 1.310 105 L HN 0.525 nan 8.230 nan 0.000 0.416 106 I N 4.254 124.594 120.570 -0.384 0.000 2.406 106 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 106 I C -0.465 175.381 176.117 -0.452 0.000 0.999 106 I CA -0.359 60.697 61.300 -0.407 0.000 1.124 106 I CB 1.433 39.304 38.000 -0.214 0.000 1.289 106 I HN 0.669 nan 8.210 nan 0.000 0.441 107 N N 5.656 123.922 118.700 -0.723 0.000 2.417 107 N HA 0.385 5.125 4.740 -0.001 0.000 0.300 107 N C -1.041 174.249 175.510 -0.368 0.000 1.102 107 N CA -0.227 52.443 53.050 -0.634 0.000 0.886 107 N CB 2.059 39.829 38.487 -1.196 0.000 1.203 107 N HN 0.551 nan 8.380 nan 0.000 0.496 108 E N 1.746 121.882 120.200 -0.106 0.000 2.260 108 E HA 0.284 4.634 4.350 -0.001 0.000 0.266 108 E C -1.280 175.372 176.600 0.086 0.000 0.887 108 E CA -0.627 55.785 56.400 0.020 0.000 0.777 108 E CB 2.393 32.165 29.700 0.120 0.000 1.205 108 E HN 0.414 nan 8.360 nan 0.000 0.414 109 K N 2.732 123.181 120.400 0.083 0.000 2.525 109 K HA 0.162 4.482 4.320 -0.001 0.000 0.254 109 K C -1.184 175.460 176.600 0.073 0.000 0.934 109 K CA -0.492 55.852 56.287 0.094 0.000 0.802 109 K CB 1.125 33.698 32.500 0.122 0.000 1.295 109 K HN 0.419 nan 8.250 nan 0.000 0.433 110 D N 2.826 123.260 120.400 0.057 0.000 2.751 110 D HA -0.197 4.443 4.640 -0.001 0.000 0.233 110 D C 0.639 176.961 176.300 0.037 0.000 1.149 110 D CA 1.976 56.001 54.000 0.041 0.000 0.682 110 D CB -1.146 39.678 40.800 0.040 0.000 1.068 110 D HN 1.092 nan 8.370 nan 0.000 0.429 111 G N -0.715 108.107 108.800 0.038 0.000 2.184 111 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.264 111 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.264 111 G C 0.270 175.191 174.900 0.035 0.000 0.975 111 G CA 0.875 45.993 45.100 0.031 0.000 0.642 111 G HN 0.531 nan 8.290 nan 0.000 0.536 112 E N -0.848 119.380 120.200 0.047 0.000 2.446 112 E HA 0.743 5.093 4.350 -0.001 0.000 0.251 112 E C -0.174 176.457 176.600 0.053 0.000 1.087 112 E CA -0.189 56.244 56.400 0.054 0.000 0.937 112 E CB 1.732 31.474 29.700 0.070 0.000 1.254 112 E HN 0.126 nan 8.360 nan 0.000 0.479 113 T N -0.106 114.484 114.554 0.061 0.000 2.802 113 T HA 0.590 4.939 4.350 -0.001 0.000 0.311 113 T C -2.031 172.718 174.700 0.082 0.000 1.405 113 T CA -0.706 61.397 62.100 0.005 0.000 1.016 113 T CB 0.763 69.618 68.868 -0.022 0.000 1.352 113 T HN 0.466 nan 8.240 nan 0.000 0.498 114 F N 0.006 119.897 119.950 -0.098 0.000 2.713 114 F HA 0.719 5.246 4.527 -0.001 0.000 0.311 114 F C -1.376 174.328 175.800 -0.161 0.000 1.141 114 F CA -1.150 56.778 58.000 -0.120 0.000 0.939 114 F CB 1.273 40.183 39.000 -0.149 0.000 1.325 114 F HN 0.492 nan 8.300 nan 0.000 0.453 115 Q N 2.020 121.836 119.800 0.027 0.000 2.256 115 Q HA 0.684 5.024 4.340 -0.001 0.000 0.257 115 Q C -1.666 174.338 176.000 0.006 0.000 0.936 115 Q CA -1.099 54.629 55.803 -0.125 0.000 0.903 115 Q CB 2.826 31.565 28.738 0.001 0.000 1.263 115 Q HN 0.750 nan 8.270 nan 0.000 0.440 116 L N 2.495 123.615 121.223 -0.173 0.000 2.386 116 L HA 0.589 4.928 4.340 -0.001 0.000 0.271 116 L C -1.460 175.368 176.870 -0.070 0.000 0.993 116 L CA -0.231 54.592 54.840 -0.030 0.000 0.819 116 L CB 1.727 43.786 42.059 0.000 0.000 1.294 116 L HN 0.633 nan 8.230 nan 0.000 0.414 117 M N 3.624 123.252 119.600 0.048 0.000 2.464 117 M HA 0.707 5.187 4.480 -0.001 0.000 0.308 117 M C -0.248 176.210 176.300 0.263 0.000 1.127 117 M CA -0.657 54.728 55.300 0.142 0.000 0.913 117 M CB 2.121 34.768 32.600 0.078 0.000 1.689 117 M HN 0.742 nan 8.290 nan 0.000 0.445 118 G N 1.977 110.908 108.800 0.218 0.000 2.638 118 G HA2 0.700 4.660 3.960 -0.001 0.000 0.302 118 G HA3 0.700 4.660 3.960 -0.001 0.000 0.302 118 G C -2.362 172.120 174.900 -0.697 0.000 1.365 118 G CA -0.497 44.457 45.100 -0.244 0.000 0.987 118 G HN 0.572 nan 8.290 nan 0.000 0.495 119 L N 1.663 122.094 121.223 -1.320 0.000 2.325 119 L HA 0.770 5.110 4.340 -0.001 0.000 0.281 119 L C -1.613 174.692 176.870 -0.942 0.000 1.004 119 L CA -1.177 52.979 54.840 -1.141 0.000 0.823 119 L CB 0.759 41.908 42.059 -1.516 0.000 1.236 119 L HN 0.495 nan 8.230 nan 0.000 0.415 120 Y N 3.013 123.236 120.300 -0.128 0.000 2.468 120 Y HA 0.834 5.383 4.550 -0.001 0.000 0.342 120 Y C 0.699 176.785 175.900 0.311 0.000 1.021 120 Y CA -0.629 57.498 58.100 0.044 0.000 1.079 120 Y CB 2.320 40.711 38.460 -0.115 0.000 1.226 120 Y HN 0.701 nan 8.280 nan 0.000 0.460 121 G N 1.274 110.426 108.800 0.587 0.000 2.519 121 G HA2 0.392 4.351 3.960 -0.001 0.000 0.307 121 G HA3 0.392 4.351 3.960 -0.001 0.000 0.307 121 G C 0.096 175.306 174.900 0.517 0.000 1.266 121 G CA -0.822 44.615 45.100 0.562 0.000 0.970 121 G HN 0.488 nan 8.290 nan 0.000 0.481 122 R N 0.022 120.629 120.500 0.177 0.000 2.115 122 R HA 0.024 4.363 4.340 -0.001 0.000 0.230 122 R C 0.829 177.191 176.300 0.102 0.000 1.111 122 R CA 0.886 56.907 56.100 -0.131 0.000 0.976 122 R CB -0.073 30.070 30.300 -0.260 0.000 0.870 122 R HN 0.689 nan 8.270 nan 0.000 0.445 123 E N -0.443 119.813 120.200 0.093 0.000 2.254 123 E HA 0.171 4.520 4.350 -0.001 0.000 0.258 123 E C -1.978 174.502 176.600 -0.201 0.000 1.033 123 E CA -2.013 54.366 56.400 -0.036 0.000 0.893 123 E CB 0.690 30.367 29.700 -0.039 0.000 1.204 123 E HN -0.172 nan 8.360 nan 0.000 0.425 124 P HA -0.002 nan 4.420 nan 0.000 0.239 124 P C -0.707 176.528 177.300 -0.109 0.000 1.184 124 P CA 1.072 63.901 63.100 -0.451 0.000 0.760 124 P CB 0.295 31.760 31.700 -0.392 0.000 0.884 125 D N -2.023 118.347 120.400 -0.049 0.000 2.626 125 D HA 0.489 5.129 4.640 -0.001 0.000 0.278 125 D C -1.272 175.046 176.300 0.030 0.000 1.211 125 D CA -0.511 53.489 54.000 0.001 0.000 0.903 125 D CB 1.101 41.897 40.800 -0.008 0.000 1.408 125 D HN -0.250 nan 8.370 nan 0.000 0.454 126 L N 0.239 121.480 121.223 0.031 0.000 2.341 126 L HA 0.486 4.826 4.340 -0.001 0.000 0.254 126 L C 0.191 177.077 176.870 0.027 0.000 1.040 126 L CA -0.989 53.880 54.840 0.047 0.000 0.837 126 L CB 2.013 44.103 42.059 0.053 0.000 1.425 126 L HN 0.524 nan 8.230 nan 0.000 0.414 127 S N -0.865 114.854 115.700 0.032 0.000 2.584 127 S HA 0.038 4.508 4.470 -0.001 0.000 0.270 127 S C 1.113 175.717 174.600 0.005 0.000 1.346 127 S CA -0.001 58.211 58.200 0.020 0.000 1.018 127 S CB 1.275 64.492 63.200 0.027 0.000 0.899 127 S HN 0.745 nan 8.310 nan 0.000 0.542 128 S N 0.629 116.332 115.700 0.006 0.000 2.423 128 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 128 S C 1.072 175.669 174.600 -0.004 0.000 1.014 128 S CA 1.010 59.212 58.200 0.003 0.000 0.965 128 S CB -0.674 62.530 63.200 0.005 0.000 0.785 128 S HN 0.775 nan 8.310 nan 0.000 0.495 129 D N 1.841 122.237 120.400 -0.006 0.000 2.117 129 D HA -0.016 4.623 4.640 -0.001 0.000 0.197 129 D C 1.954 178.225 176.300 -0.048 0.000 0.987 129 D CA 0.924 54.914 54.000 -0.017 0.000 0.829 129 D CB -0.205 40.591 40.800 -0.007 0.000 0.961 129 D HN 0.348 nan 8.370 nan 0.000 0.460 130 I N 1.289 121.818 120.570 -0.067 0.000 2.315 130 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 130 I C 2.154 178.202 176.117 -0.114 0.000 1.117 130 I CA 0.962 62.161 61.300 -0.168 0.000 1.404 130 I CB -0.636 37.260 38.000 -0.172 0.000 1.071 130 I HN -0.004 nan 8.210 nan 0.000 0.419 131 K N 0.421 120.796 120.400 -0.042 0.000 2.097 131 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 131 K C 1.995 178.630 176.600 0.058 0.000 1.050 131 K CA 1.258 57.556 56.287 0.018 0.000 0.938 131 K CB -0.038 32.471 32.500 0.015 0.000 0.718 131 K HN 0.131 nan 8.250 nan 0.000 0.442 132 E N 1.471 121.678 120.200 0.011 0.000 2.106 132 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 132 E C 1.775 178.369 176.600 -0.010 0.000 0.984 132 E CA 1.300 57.702 56.400 0.004 0.000 0.806 132 E CB 0.083 29.778 29.700 -0.008 0.000 0.750 132 E HN 0.134 nan 8.360 nan 0.000 0.458 133 R N -0.824 119.653 120.500 -0.038 0.000 2.105 133 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 133 R C 2.247 178.534 176.300 -0.022 0.000 1.135 133 R CA 1.387 57.450 56.100 -0.062 0.000 0.967 133 R CB -0.526 29.684 30.300 -0.151 0.000 0.861 133 R HN 0.258 nan 8.270 nan 0.000 0.442 134 F N 1.366 121.230 119.950 -0.143 0.000 2.146 134 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 134 F C 2.248 178.015 175.800 -0.055 0.000 1.096 134 F CA 1.121 59.059 58.000 -0.103 0.000 1.275 134 F CB -0.363 38.568 39.000 -0.115 0.000 1.008 134 F HN -0.042 nan 8.300 nan 0.000 0.480 135 A N 0.023 122.791 122.820 -0.087 0.000 1.933 135 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 135 A C 2.132 179.621 177.584 -0.159 0.000 1.175 135 A CA 1.556 53.500 52.037 -0.155 0.000 0.628 135 A CB -0.652 18.324 19.000 -0.039 0.000 0.814 135 A HN 0.488 nan 8.150 nan 0.000 0.444 136 Q N -0.945 118.791 119.800 -0.107 0.000 2.119 136 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 136 Q C 2.095 178.035 176.000 -0.099 0.000 0.972 136 Q CA 1.351 57.102 55.803 -0.086 0.000 0.847 136 Q CB -0.599 28.106 28.738 -0.056 0.000 0.903 136 Q HN 0.613 nan 8.270 nan 0.000 0.433 137 L N 0.255 121.402 121.223 -0.127 0.000 2.093 137 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 137 L C 2.239 179.070 176.870 -0.065 0.000 1.085 137 L CA 1.514 56.311 54.840 -0.072 0.000 0.755 137 L CB -0.622 41.400 42.059 -0.063 0.000 0.904 137 L HN 0.147 nan 8.230 nan 0.000 0.435 138 C N -0.254 118.876 119.300 -0.284 0.000 2.429 138 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 138 C C 2.701 177.650 174.990 -0.070 0.000 1.262 138 C CA 1.100 59.981 59.018 -0.228 0.000 1.733 138 C CB -0.929 26.583 27.740 -0.381 0.000 2.010 138 C HN 0.689 nan 8.230 nan 0.000 0.483 139 E N 1.040 121.186 120.200 -0.090 0.000 2.118 139 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 139 E C 1.798 178.363 176.600 -0.058 0.000 0.992 139 E CA 1.302 57.666 56.400 -0.060 0.000 0.804 139 E CB -0.168 29.494 29.700 -0.063 0.000 0.741 139 E HN 0.660 nan 8.360 nan 0.000 0.458 140 E N -0.764 119.390 120.200 -0.077 0.000 2.409 140 E HA -0.124 4.225 4.350 -0.001 0.000 0.198 140 E C 1.074 177.494 176.600 -0.300 0.000 1.024 140 E CA 0.486 56.783 56.400 -0.172 0.000 0.861 140 E CB 0.046 29.622 29.700 -0.207 0.000 0.788 140 E HN 0.464 nan 8.360 nan 0.000 0.521 141 H N -0.972 118.045 119.070 -0.089 0.000 2.542 141 H HA 0.184 4.739 4.556 -0.000 0.000 0.283 141 H C 0.950 176.260 175.328 -0.030 0.000 1.059 141 H CA 0.510 56.519 56.048 -0.065 0.000 1.162 141 H CB 1.207 30.935 29.762 -0.056 0.000 1.539 141 H HN 0.258 nan 8.280 nan 0.000 0.543 142 G N 1.844 110.666 108.800 0.036 0.000 2.160 142 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 142 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 142 G C 0.053 174.967 174.900 0.024 0.000 1.022 142 G CA 0.008 45.120 45.100 0.019 0.000 0.741 142 G HN 0.346 nan 8.290 nan 0.000 0.508 143 I N 0.856 121.436 120.570 0.018 0.000 2.330 143 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 143 I C 1.005 177.107 176.117 -0.025 0.000 1.001 143 I CA -0.958 60.341 61.300 -0.001 0.000 1.193 143 I CB 1.231 39.225 38.000 -0.010 0.000 1.345 143 I HN -0.034 nan 8.210 nan 0.000 0.461 144 L N 6.216 127.428 121.223 -0.018 0.000 2.467 144 L HA 0.219 4.558 4.340 -0.001 0.000 0.270 144 L C 1.630 178.486 176.870 -0.024 0.000 1.205 144 L CA -0.084 54.744 54.840 -0.021 0.000 0.828 144 L CB 0.403 42.454 42.059 -0.013 0.000 1.101 144 L HN 0.621 nan 8.230 nan 0.000 0.479 145 R N 0.814 121.300 120.500 -0.023 0.000 2.152 145 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 145 R C 1.776 178.074 176.300 -0.003 0.000 1.117 145 R CA 1.484 57.574 56.100 -0.016 0.000 0.981 145 R CB -0.100 30.193 30.300 -0.011 0.000 0.870 145 R HN 0.718 nan 8.270 nan 0.000 0.451 146 E N -0.012 120.185 120.200 -0.005 0.000 2.409 146 E HA -0.150 4.199 4.350 -0.001 0.000 0.198 146 E C 0.519 177.119 176.600 -0.001 0.000 1.024 146 E CA 0.959 57.358 56.400 -0.001 0.000 0.861 146 E CB -0.149 29.549 29.700 -0.003 0.000 0.788 146 E HN 0.448 nan 8.360 nan 0.000 0.521 147 N N 0.457 119.155 118.700 -0.003 0.000 2.214 147 N HA 0.234 4.973 4.740 -0.001 0.000 0.214 147 N C -0.576 174.940 175.510 0.009 0.000 1.132 147 N CA -0.247 52.800 53.050 -0.004 0.000 0.856 147 N CB 0.574 39.055 38.487 -0.010 0.000 1.020 147 N HN 0.109 nan 8.380 nan 0.000 0.509 148 I N 1.853 122.436 120.570 0.020 0.000 2.354 148 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 148 I C -0.564 175.586 176.117 0.056 0.000 0.989 148 I CA -0.527 60.807 61.300 0.057 0.000 1.188 148 I CB 1.588 39.625 38.000 0.062 0.000 1.342 148 I HN -0.148 nan 8.210 nan 0.000 0.457 149 I N 5.219 125.823 120.570 0.057 0.000 2.382 149 I HA 0.215 4.385 4.170 -0.001 0.000 0.286 149 I C -0.360 175.777 176.117 0.032 0.000 1.002 149 I CA -0.596 60.726 61.300 0.037 0.000 1.135 149 I CB 1.582 39.596 38.000 0.024 0.000 1.288 149 I HN 0.495 nan 8.210 nan 0.000 0.448 150 D N 7.290 127.711 120.400 0.035 0.000 2.317 150 D HA 0.207 4.846 4.640 -0.001 0.000 0.252 150 D C 0.229 176.556 176.300 0.046 0.000 1.174 150 D CA 0.130 54.146 54.000 0.026 0.000 0.866 150 D CB 1.359 42.175 40.800 0.027 0.000 1.127 150 D HN 0.493 nan 8.370 nan 0.000 0.467 151 L N 3.043 124.301 121.223 0.058 0.000 2.857 151 L HA 0.027 4.367 4.340 -0.001 0.000 0.249 151 L C 2.064 179.033 176.870 0.164 0.000 1.172 151 L CA -0.136 54.791 54.840 0.145 0.000 0.980 151 L CB 0.174 42.352 42.059 0.198 0.000 1.299 151 L HN 0.329 nan 8.230 nan 0.000 0.535 152 S N -1.338 114.416 115.700 0.090 0.000 2.474 152 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 152 S C 1.506 176.142 174.600 0.060 0.000 0.997 152 S CA 0.728 58.973 58.200 0.074 0.000 0.949 152 S CB -0.235 62.986 63.200 0.035 0.000 0.766 152 S HN 0.456 nan 8.310 nan 0.000 0.517 153 N N 1.358 120.094 118.700 0.059 0.000 2.314 153 N HA 0.292 5.031 4.740 -0.001 0.000 0.200 153 N C 0.166 175.701 175.510 0.040 0.000 1.135 153 N CA 0.627 53.701 53.050 0.039 0.000 0.835 153 N CB 0.552 39.058 38.487 0.032 0.000 0.989 153 N HN 0.569 nan 8.380 nan 0.000 0.478 154 A N 0.494 123.353 122.820 0.066 0.000 2.816 154 A HA 0.125 4.445 4.320 -0.001 0.000 0.208 154 A C 0.355 177.884 177.584 -0.092 0.000 0.896 154 A CA -0.639 51.407 52.037 0.016 0.000 1.183 154 A CB -0.984 18.052 19.000 0.061 0.000 1.249 154 A HN 0.466 nan 8.150 nan 0.000 0.484 155 N N -0.622 118.069 118.700 -0.016 0.000 2.230 155 N HA 0.150 4.889 4.740 -0.001 0.000 0.202 155 N C 0.124 175.630 175.510 -0.007 0.000 1.119 155 N CA -0.489 52.533 53.050 -0.045 0.000 0.851 155 N CB 0.448 39.150 38.487 0.358 0.000 0.990 155 N HN 0.338 nan 8.380 nan 0.000 0.497 156 R N 0.263 120.730 120.500 -0.055 0.000 2.637 156 R HA 0.456 4.796 4.340 -0.001 0.000 0.291 156 R C -0.541 175.675 176.300 -0.141 0.000 0.963 156 R CA -0.749 55.331 56.100 -0.033 0.000 0.901 156 R CB 1.764 32.055 30.300 -0.015 0.000 1.160 156 R HN 0.083 nan 8.270 nan 0.000 0.457 157 c N 0.000 118.473 118.600 -0.212 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.182 56.329 -0.245 0.000 1.963 157 c CB 0.000 42.304 42.510 -0.344 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568