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 1zne_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 0.000 176.658 176.600 0.096 0.000 1.382 1 E CA 0.000 56.470 56.400 0.116 0.000 0.976 1 E CB 0.000 29.782 29.700 0.137 0.000 0.812 2 E N 0.510 120.748 120.200 0.064 0.000 2.263 2 E HA 0.877 5.227 4.350 -0.001 0.000 0.264 2 E C -0.796 175.800 176.600 -0.006 0.000 0.923 2 E CA -1.130 55.261 56.400 -0.016 0.000 0.802 2 E CB 2.131 31.872 29.700 0.068 0.000 1.228 2 E HN 0.710 nan 8.360 nan 0.000 0.417 3 A N 0.878 123.645 122.820 -0.090 0.000 2.588 3 A HA 0.657 4.976 4.320 -0.001 0.000 0.290 3 A C -1.334 176.244 177.584 -0.010 0.000 1.136 3 A CA -0.615 51.437 52.037 0.025 0.000 0.681 3 A CB 2.040 21.153 19.000 0.189 0.000 1.282 3 A HN 0.359 nan 8.150 nan 0.000 0.421 4 S N -0.692 115.003 115.700 -0.007 0.000 2.500 4 S HA 0.492 4.962 4.470 -0.001 0.000 0.301 4 S C 1.178 175.515 174.600 -0.439 0.000 1.092 4 S CA 0.284 58.398 58.200 -0.145 0.000 1.030 4 S CB 1.403 64.563 63.200 -0.067 0.000 1.031 4 S HN 1.857 nan 8.310 nan 0.000 0.483 5 S N 2.591 117.778 115.700 -0.856 0.000 2.442 5 S HA -0.126 4.344 4.470 -0.001 0.000 0.236 5 S C 1.512 175.752 174.600 -0.599 0.000 1.007 5 S CA 1.670 58.897 58.200 -1.621 0.000 0.965 5 S CB -1.058 61.558 63.200 -0.973 0.000 0.773 5 S HN 0.935 nan 8.310 nan 0.000 0.504 6 T N -1.670 112.710 114.554 -0.290 0.000 3.107 6 T HA 0.404 4.753 4.350 -0.001 0.000 0.249 6 T C 0.944 175.617 174.700 -0.045 0.000 1.096 6 T CA 0.085 62.114 62.100 -0.118 0.000 1.012 6 T CB -0.235 68.586 68.868 -0.078 0.000 0.977 6 T HN 0.451 nan 8.240 nan 0.000 0.527 7 G N 0.798 109.579 108.800 -0.031 0.000 2.572 7 G HA2 0.407 4.367 3.960 -0.001 0.000 0.261 7 G HA3 0.407 4.367 3.960 -0.001 0.000 0.261 7 G C 0.631 175.593 174.900 0.103 0.000 1.197 7 G CA -0.839 44.288 45.100 0.045 0.000 0.870 7 G HN 0.110 nan 8.290 nan 0.000 0.548 8 R N -0.342 120.211 120.500 0.089 0.000 2.148 8 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 8 R C 2.056 178.430 176.300 0.124 0.000 1.103 8 R CA 1.680 57.836 56.100 0.093 0.000 0.983 8 R CB -0.337 30.001 30.300 0.064 0.000 0.874 8 R HN 0.800 nan 8.270 nan 0.000 0.451 9 N N -1.307 117.482 118.700 0.148 0.000 2.276 9 N HA -0.012 4.727 4.740 -0.001 0.000 0.212 9 N C -0.481 175.183 175.510 0.257 0.000 1.127 9 N CA -0.442 52.706 53.050 0.162 0.000 0.834 9 N CB 0.010 38.581 38.487 0.139 0.000 1.014 9 N HN -0.051 nan 8.380 nan 0.000 0.491 10 F N 2.308 122.328 119.950 0.117 0.000 2.538 10 F HA 0.166 4.692 4.527 -0.000 0.000 0.371 10 F C 0.114 176.011 175.800 0.162 0.000 1.087 10 F CA -0.822 57.282 58.000 0.174 0.000 1.250 10 F CB 0.469 39.553 39.000 0.139 0.000 1.110 10 F HN 0.133 nan 8.300 nan 0.000 0.570 11 N N 5.808 124.261 118.700 -0.412 0.000 2.776 11 N HA 0.174 4.913 4.740 -0.001 0.000 0.245 11 N C 0.629 175.650 175.510 -0.815 0.000 1.121 11 N CA -0.396 52.353 53.050 -0.501 0.000 0.852 11 N CB 1.105 39.355 38.487 -0.395 0.000 1.142 11 N HN 0.667 nan 8.380 nan 0.000 0.514 12 V N 3.444 122.838 119.914 -0.866 0.000 2.453 12 V HA -0.225 3.894 4.120 -0.001 0.000 0.252 12 V C 1.712 177.670 176.094 -0.226 0.000 1.068 12 V CA 2.015 63.983 62.300 -0.554 0.000 1.070 12 V CB -0.252 31.541 31.823 -0.049 0.000 0.664 12 V HN 0.681 nan 8.190 nan 0.000 0.461 13 E N -0.506 119.569 120.200 -0.208 0.000 2.204 13 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 13 E C 2.051 178.565 176.600 -0.142 0.000 0.990 13 E CA 1.113 57.435 56.400 -0.130 0.000 0.821 13 E CB -0.141 29.485 29.700 -0.124 0.000 0.750 13 E HN 0.601 nan 8.360 nan 0.000 0.477 14 K N 0.789 121.030 120.400 -0.265 0.000 2.504 14 K HA -0.031 4.289 4.320 -0.001 0.000 0.195 14 K C 1.846 178.485 176.600 0.064 0.000 1.036 14 K CA 0.523 56.645 56.287 -0.274 0.000 0.984 14 K CB -0.033 31.946 32.500 -0.868 0.000 0.788 14 K HN 0.330 nan 8.250 nan 0.000 0.488 15 I N -2.539 118.130 120.570 0.166 0.000 3.883 15 I HA 0.103 4.272 4.170 -0.001 0.000 0.326 15 I C 0.187 176.525 176.117 0.369 0.000 1.283 15 I CA -0.658 60.888 61.300 0.409 0.000 1.161 15 I CB -0.174 38.009 38.000 0.305 0.000 1.012 15 I HN -0.126 nan 8.210 nan 0.000 0.421 16 N N 2.101 120.879 118.700 0.130 0.000 2.416 16 N HA 0.441 5.181 4.740 -0.001 0.000 0.246 16 N C 0.454 175.945 175.510 -0.032 0.000 1.260 16 N CA 1.848 54.919 53.050 0.035 0.000 0.897 16 N CB 0.552 39.026 38.487 -0.021 0.000 1.110 16 N HN 0.640 nan 8.380 nan 0.000 0.439 17 G N 1.023 109.735 108.800 -0.147 0.000 2.447 17 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 17 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 17 G C -0.976 173.727 174.900 -0.327 0.000 1.261 17 G CA -0.334 44.614 45.100 -0.253 0.000 1.000 17 G HN 0.846 nan 8.290 nan 0.000 0.515 18 E N -0.351 119.617 120.200 -0.388 0.000 2.376 18 E HA 0.415 4.765 4.350 -0.001 0.000 0.266 18 E C -0.764 175.465 176.600 -0.620 0.000 1.009 18 E CA -0.180 55.987 56.400 -0.389 0.000 0.902 18 E CB 0.337 29.878 29.700 -0.264 0.000 0.972 18 E HN 0.455 nan 8.360 nan 0.000 0.439 19 W N 2.117 123.255 121.300 -0.271 0.000 3.118 19 W HA 0.345 5.005 4.660 -0.000 0.000 0.328 19 W C -0.586 175.716 176.519 -0.363 0.000 1.239 19 W CA -0.745 56.492 57.345 -0.180 0.000 1.176 19 W CB 1.624 30.979 29.460 -0.175 0.000 1.433 19 W HN 0.462 nan 8.180 nan 0.000 0.562 20 H N 0.554 119.863 119.070 0.398 0.000 2.717 20 H HA 0.308 4.864 4.556 -0.001 0.000 0.366 20 H C -0.811 174.727 175.328 0.350 0.000 1.132 20 H CA -0.787 55.441 56.048 0.300 0.000 1.180 20 H CB 2.227 32.111 29.762 0.203 0.000 1.678 20 H HN 0.094 nan 8.280 nan 0.000 0.537 21 T N 4.055 118.848 114.554 0.399 0.000 2.799 21 T HA 0.077 4.426 4.350 -0.001 0.000 0.296 21 T C 1.590 176.323 174.700 0.055 0.000 0.947 21 T CA -0.232 61.961 62.100 0.155 0.000 1.141 21 T CB 0.182 69.078 68.868 0.047 0.000 0.891 21 T HN 0.359 nan 8.240 nan 0.000 0.533 22 I N 2.962 123.448 120.570 -0.140 0.000 2.947 22 I HA 0.355 4.525 4.170 -0.001 0.000 0.263 22 I C 0.783 176.800 176.117 -0.168 0.000 1.130 22 I CA 0.777 62.018 61.300 -0.099 0.000 1.448 22 I CB -0.167 37.765 38.000 -0.113 0.000 1.222 22 I HN 0.509 nan 8.210 nan 0.000 0.453 23 I N 1.043 121.406 120.570 -0.345 0.000 2.802 23 I HA 0.360 4.530 4.170 -0.001 0.000 0.298 23 I C -1.098 174.845 176.117 -0.289 0.000 1.176 23 I CA -0.446 60.699 61.300 -0.259 0.000 1.025 23 I CB 3.308 41.153 38.000 -0.259 0.000 1.243 23 I HN -0.162 nan 8.210 nan 0.000 0.424 24 L N 4.004 125.170 121.223 -0.096 0.000 2.341 24 L HA 0.944 5.283 4.340 -0.001 0.000 0.267 24 L C -0.505 176.422 176.870 0.096 0.000 1.009 24 L CA -0.630 54.193 54.840 -0.029 0.000 0.819 24 L CB 2.144 44.159 42.059 -0.074 0.000 1.323 24 L HN 0.736 nan 8.230 nan 0.000 0.425 25 A N 1.323 124.222 122.820 0.131 0.000 2.539 25 A HA 0.852 5.172 4.320 -0.001 0.000 0.296 25 A C -1.125 176.487 177.584 0.046 0.000 1.073 25 A CA -0.485 51.605 52.037 0.087 0.000 0.700 25 A CB 2.213 21.258 19.000 0.076 0.000 1.296 25 A HN 0.513 nan 8.150 nan 0.000 0.405 26 S N -0.396 115.309 115.700 0.008 0.000 2.543 26 S HA 0.461 4.930 4.470 -0.001 0.000 0.274 26 S C -0.899 173.692 174.600 -0.015 0.000 1.149 26 S CA 0.100 58.301 58.200 0.001 0.000 0.866 26 S CB 1.238 64.388 63.200 -0.083 0.000 1.111 26 S HN 0.890 nan 8.310 nan 0.000 0.457 27 D N 2.036 122.451 120.400 0.024 0.000 2.336 27 D HA 0.133 4.773 4.640 -0.001 0.000 0.229 27 D C 0.234 176.511 176.300 -0.038 0.000 1.061 27 D CA 0.347 54.353 54.000 0.010 0.000 0.875 27 D CB -0.009 40.819 40.800 0.047 0.000 0.904 27 D HN 0.325 nan 8.370 nan 0.000 0.525 28 K N 0.567 120.887 120.400 -0.133 0.000 2.687 28 K HA 0.252 4.572 4.320 -0.001 0.000 0.197 28 K C 0.721 177.159 176.600 -0.270 0.000 1.049 28 K CA -0.551 55.595 56.287 -0.236 0.000 1.030 28 K CB 0.743 32.985 32.500 -0.431 0.000 1.261 28 K HN -0.194 nan 8.250 nan 0.000 0.565 29 R N 1.657 122.066 120.500 -0.152 0.000 2.133 29 R HA -0.227 4.113 4.340 -0.001 0.000 0.247 29 R C 1.454 177.679 176.300 -0.126 0.000 1.151 29 R CA 2.472 58.502 56.100 -0.117 0.000 0.971 29 R CB 0.132 30.393 30.300 -0.066 0.000 0.866 29 R HN 0.662 nan 8.270 nan 0.000 0.447 30 E N 0.109 120.229 120.200 -0.134 0.000 2.160 30 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 30 E C 1.339 177.868 176.600 -0.118 0.000 0.991 30 E CA 1.004 57.341 56.400 -0.105 0.000 0.810 30 E CB -0.091 29.553 29.700 -0.094 0.000 0.742 30 E HN 0.115 nan 8.360 nan 0.000 0.466 31 K N 0.954 121.212 120.400 -0.236 0.000 2.280 31 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 31 K C 2.096 178.685 176.600 -0.018 0.000 1.047 31 K CA 1.288 57.449 56.287 -0.210 0.000 0.942 31 K CB -0.151 31.907 32.500 -0.736 0.000 0.739 31 K HN 0.605 nan 8.250 nan 0.000 0.457 32 I N -2.945 117.592 120.570 -0.054 0.000 4.081 32 I HA 0.249 4.418 4.170 -0.001 0.000 0.333 32 I C 0.191 176.302 176.117 -0.009 0.000 1.413 32 I CA -0.534 60.760 61.300 -0.009 0.000 1.110 32 I CB 0.337 38.324 38.000 -0.022 0.000 1.082 32 I HN -0.205 nan 8.210 nan 0.000 0.402 33 E N 1.822 122.016 120.200 -0.010 0.000 2.405 33 E HA 0.034 4.384 4.350 -0.001 0.000 0.253 33 E C 0.342 176.961 176.600 0.031 0.000 1.257 33 E CA -0.349 56.055 56.400 0.007 0.000 0.960 33 E CB 0.661 30.358 29.700 -0.005 0.000 1.077 33 E HN 0.110 nan 8.360 nan 0.000 0.512 34 D N 0.508 120.934 120.400 0.043 0.000 2.242 34 D HA -0.224 4.416 4.640 -0.001 0.000 0.190 34 D C 0.612 176.949 176.300 0.063 0.000 1.012 34 D CA 1.838 55.876 54.000 0.062 0.000 0.875 34 D CB -0.237 40.593 40.800 0.051 0.000 0.922 34 D HN 0.341 nan 8.370 nan 0.000 0.448 35 N N -0.656 118.071 118.700 0.044 0.000 2.238 35 N HA 0.274 5.014 4.740 -0.001 0.000 0.222 35 N C 0.395 175.931 175.510 0.044 0.000 1.133 35 N CA -0.060 53.017 53.050 0.046 0.000 0.854 35 N CB 1.253 39.761 38.487 0.035 0.000 1.041 35 N HN 0.027 nan 8.380 nan 0.000 0.510 36 G N -0.063 108.764 108.800 0.045 0.000 2.491 36 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.242 36 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.242 36 G C 0.450 175.402 174.900 0.085 0.000 1.266 36 G CA -0.427 44.711 45.100 0.063 0.000 0.844 36 G HN 0.300 nan 8.290 nan 0.000 0.571 37 N N 0.107 118.880 118.700 0.122 0.000 2.512 37 N HA -0.030 4.710 4.740 -0.001 0.000 0.183 37 N C 0.572 176.014 175.510 -0.113 0.000 1.073 37 N CA 0.557 53.617 53.050 0.016 0.000 0.911 37 N CB 0.028 38.469 38.487 -0.076 0.000 0.964 37 N HN 0.465 nan 8.380 nan 0.000 0.447 38 F N 0.272 120.254 119.950 0.054 0.000 2.639 38 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 38 F C 0.945 176.674 175.800 -0.118 0.000 1.097 38 F CA -0.360 57.646 58.000 0.009 0.000 1.294 38 F CB 0.258 39.316 39.000 0.097 0.000 1.027 38 F HN -0.183 nan 8.300 nan 0.000 0.550 39 R N 2.115 122.600 120.500 -0.025 0.000 3.701 39 R HA 0.309 4.649 4.340 -0.001 0.000 0.210 39 R C -1.089 175.006 176.300 -0.342 0.000 1.598 39 R CA 0.033 56.032 56.100 -0.168 0.000 1.427 39 R CB -0.539 29.723 30.300 -0.064 0.000 1.339 39 R HN 0.245 nan 8.270 nan 0.000 0.720 40 L N 3.876 124.846 121.223 -0.421 0.000 2.295 40 L HA 0.420 4.759 4.340 -0.001 0.000 0.285 40 L C -0.627 176.002 176.870 -0.402 0.000 1.035 40 L CA -0.871 53.702 54.840 -0.445 0.000 0.806 40 L CB 1.326 42.898 42.059 -0.811 0.000 1.214 40 L HN 0.342 nan 8.230 nan 0.000 0.426 41 F N 3.721 123.631 119.950 -0.067 0.000 2.368 41 F HA 0.252 4.779 4.527 -0.000 0.000 0.362 41 F C 0.309 176.105 175.800 -0.006 0.000 1.137 41 F CA -0.567 57.343 58.000 -0.150 0.000 1.161 41 F CB 0.883 39.459 39.000 -0.706 0.000 1.265 41 F HN 0.277 nan 8.300 nan 0.000 0.530 42 L N 3.571 124.942 121.223 0.245 0.000 2.461 42 L HA 0.130 4.470 4.340 -0.001 0.000 0.272 42 L C 0.683 177.497 176.870 -0.094 0.000 1.197 42 L CA 0.812 55.598 54.840 -0.090 0.000 0.836 42 L CB 0.594 42.537 42.059 -0.193 0.000 1.105 42 L HN 0.702 nan 8.230 nan 0.000 0.477 43 E N 1.839 121.912 120.200 -0.212 0.000 2.406 43 E HA 0.142 4.492 4.350 -0.001 0.000 0.204 43 E C -0.729 175.741 176.600 -0.217 0.000 0.820 43 E CA 0.060 56.358 56.400 -0.170 0.000 1.136 43 E CB 0.612 30.294 29.700 -0.030 0.000 1.129 43 E HN 0.745 nan 8.360 nan 0.000 0.530 44 Q N 0.271 119.928 119.800 -0.239 0.000 2.578 44 Q HA 0.489 4.829 4.340 -0.001 0.000 0.284 44 Q C -1.384 174.444 176.000 -0.287 0.000 0.960 44 Q CA -0.632 55.026 55.803 -0.241 0.000 0.809 44 Q CB 1.468 30.023 28.738 -0.305 0.000 1.462 44 Q HN -0.038 nan 8.270 nan 0.000 0.392 45 I N 1.779 122.208 120.570 -0.235 0.000 2.418 45 I HA 0.357 4.527 4.170 -0.001 0.000 0.287 45 I C -0.846 175.099 176.117 -0.287 0.000 1.008 45 I CA -0.828 60.347 61.300 -0.208 0.000 1.104 45 I CB 1.488 39.439 38.000 -0.083 0.000 1.264 45 I HN 0.536 nan 8.210 nan 0.000 0.438 46 H N 6.020 125.061 119.070 -0.049 0.000 2.581 46 H HA 0.303 4.859 4.556 -0.001 0.000 0.308 46 H C -0.554 174.763 175.328 -0.018 0.000 1.040 46 H CA -0.482 55.550 56.048 -0.028 0.000 1.231 46 H CB 1.992 31.736 29.762 -0.030 0.000 1.396 46 H HN 0.208 nan 8.280 nan 0.000 0.467 47 V N 6.474 126.432 119.914 0.073 0.000 2.455 47 V HA 0.115 4.235 4.120 -0.001 0.000 0.273 47 V C 0.738 176.873 176.094 0.068 0.000 1.045 47 V CA -0.073 62.260 62.300 0.055 0.000 0.976 47 V CB 0.491 32.332 31.823 0.030 0.000 0.993 47 V HN 0.517 nan 8.190 nan 0.000 0.475 48 L N 2.824 124.091 121.223 0.075 0.000 2.341 48 L HA 0.487 4.827 4.340 -0.001 0.000 0.267 48 L C 1.538 178.451 176.870 0.072 0.000 1.022 48 L CA -0.686 54.194 54.840 0.066 0.000 0.844 48 L CB 1.150 43.248 42.059 0.065 0.000 1.436 48 L HN 0.523 nan 8.230 nan 0.000 0.483 49 E N 0.125 120.359 120.200 0.057 0.000 2.023 49 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 49 E C 0.691 177.335 176.600 0.073 0.000 1.003 49 E CA 1.667 58.099 56.400 0.053 0.000 0.809 49 E CB 0.234 29.957 29.700 0.037 0.000 0.755 49 E HN 0.340 nan 8.360 nan 0.000 0.449 50 K N -0.300 120.148 120.400 0.079 0.000 2.564 50 K HA 0.128 4.448 4.320 -0.001 0.000 0.205 50 K C -0.726 175.958 176.600 0.141 0.000 1.053 50 K CA -0.086 56.255 56.287 0.089 0.000 1.072 50 K CB 1.288 33.820 32.500 0.053 0.000 0.822 50 K HN 0.056 nan 8.250 nan 0.000 0.497 51 S N -0.764 115.044 115.700 0.180 0.000 2.655 51 S HA 0.526 4.996 4.470 -0.001 0.000 0.266 51 S C -1.453 173.241 174.600 0.158 0.000 1.149 51 S CA -1.089 57.243 58.200 0.221 0.000 0.818 51 S CB 1.298 64.585 63.200 0.144 0.000 1.130 51 S HN 0.034 nan 8.310 nan 0.000 0.476 52 L N 1.193 122.469 121.223 0.088 0.000 2.410 52 L HA 0.679 5.019 4.340 -0.001 0.000 0.270 52 L C -1.192 175.698 176.870 0.033 0.000 0.983 52 L CA -1.082 53.757 54.840 -0.003 0.000 0.822 52 L CB 2.111 44.065 42.059 -0.175 0.000 1.285 52 L HN 0.579 nan 8.230 nan 0.000 0.409 53 V N 4.677 124.621 119.914 0.051 0.000 2.364 53 V HA 0.373 4.493 4.120 -0.001 0.000 0.272 53 V C 0.107 176.206 176.094 0.007 0.000 1.036 53 V CA -0.293 62.042 62.300 0.059 0.000 0.880 53 V CB 1.413 33.289 31.823 0.088 0.000 0.991 53 V HN 0.484 nan 8.190 nan 0.000 0.460 54 L N 5.918 127.109 121.223 -0.054 0.000 2.295 54 L HA 0.586 4.926 4.340 -0.001 0.000 0.285 54 L C 0.051 176.762 176.870 -0.265 0.000 1.035 54 L CA -0.534 54.146 54.840 -0.267 0.000 0.806 54 L CB 1.269 43.127 42.059 -0.335 0.000 1.214 54 L HN 0.499 nan 8.230 nan 0.000 0.426 55 K N 4.003 124.176 120.400 -0.379 0.000 2.358 55 K HA 0.635 4.954 4.320 -0.001 0.000 0.260 55 K C -1.296 175.105 176.600 -0.331 0.000 0.956 55 K CA -0.362 55.808 56.287 -0.195 0.000 0.834 55 K CB 1.684 34.160 32.500 -0.039 0.000 1.102 55 K HN 0.231 nan 8.250 nan 0.000 0.431 56 F N 1.133 121.064 119.950 -0.032 0.000 2.654 56 F HA 0.429 4.955 4.527 -0.001 0.000 0.334 56 F C 0.561 176.405 175.800 0.073 0.000 1.078 56 F CA -0.851 57.125 58.000 -0.041 0.000 0.986 56 F CB 1.506 40.429 39.000 -0.128 0.000 1.362 56 F HN 0.485 nan 8.300 nan 0.000 0.498 57 H N -1.731 117.544 119.070 0.343 0.000 2.895 57 H HA 0.681 5.237 4.556 -0.000 0.000 0.373 57 H C -1.570 173.941 175.328 0.305 0.000 1.174 57 H CA -0.904 55.287 56.048 0.238 0.000 1.144 57 H CB 1.661 31.520 29.762 0.162 0.000 1.793 57 H HN 0.636 nan 8.280 nan 0.000 0.551 58 T N -0.313 114.463 114.554 0.370 0.000 2.927 58 T HA 0.640 4.989 4.350 -0.001 0.000 0.286 58 T C -0.371 174.528 174.700 0.331 0.000 1.040 58 T CA -0.823 61.473 62.100 0.328 0.000 1.010 58 T CB 1.767 70.734 68.868 0.165 0.000 1.177 58 T HN 0.437 nan 8.240 nan 0.000 0.546 59 V N 1.442 121.526 119.914 0.284 0.000 2.709 59 V HA 0.842 4.962 4.120 -0.001 0.000 0.308 59 V C -1.144 175.025 176.094 0.126 0.000 1.062 59 V CA -1.168 61.235 62.300 0.172 0.000 0.901 59 V CB 1.840 33.739 31.823 0.126 0.000 1.003 59 V HN 1.173 nan 8.190 nan 0.000 0.425 60 R N 1.101 121.648 120.500 0.079 0.000 2.508 60 R HA 0.660 5.000 4.340 -0.001 0.000 0.283 60 R C -1.043 175.281 176.300 0.039 0.000 1.120 60 R CA -0.813 55.323 56.100 0.061 0.000 0.958 60 R CB 0.208 30.541 30.300 0.056 0.000 1.215 60 R HN 0.550 nan 8.270 nan 0.000 0.427 61 D N 2.602 123.023 120.400 0.034 0.000 2.735 61 D HA -0.196 4.443 4.640 -0.001 0.000 0.235 61 D C -0.622 175.686 176.300 0.015 0.000 1.175 61 D CA 1.600 55.613 54.000 0.022 0.000 0.683 61 D CB -0.783 40.028 40.800 0.019 0.000 1.008 61 D HN 0.945 nan 8.370 nan 0.000 0.416 62 E N -1.654 118.554 120.200 0.013 0.000 2.735 62 E HA -0.341 4.009 4.350 -0.001 0.000 0.261 62 E C 0.242 176.835 176.600 -0.013 0.000 1.137 62 E CA 1.304 57.702 56.400 -0.003 0.000 0.754 62 E CB -0.597 29.098 29.700 -0.008 0.000 1.352 62 E HN 0.740 nan 8.360 nan 0.000 0.430 63 E N 0.361 120.562 120.200 0.001 0.000 2.165 63 E HA 0.304 4.653 4.350 -0.001 0.000 0.266 63 E C -0.680 175.923 176.600 0.005 0.000 0.889 63 E CA -0.780 55.618 56.400 -0.005 0.000 0.756 63 E CB 0.980 30.684 29.700 0.006 0.000 1.131 63 E HN 0.149 nan 8.360 nan 0.000 0.411 64 c N 2.896 121.478 118.600 -0.030 0.000 2.605 64 c HA 0.475 5.045 4.570 -0.001 0.000 0.404 64 c C 0.268 174.371 174.090 0.021 0.000 1.284 64 c CA -0.195 56.119 56.329 -0.025 0.000 2.199 64 c CB 0.488 42.877 42.510 -0.202 0.000 2.647 64 c HN 0.638 nan 8.230 nan 0.000 0.604 65 S N 1.956 117.712 115.700 0.093 0.000 2.614 65 S HA 0.333 4.802 4.470 -0.001 0.000 0.288 65 S C -0.829 173.857 174.600 0.144 0.000 1.137 65 S CA -0.472 57.784 58.200 0.093 0.000 0.992 65 S CB 0.612 63.863 63.200 0.086 0.000 1.026 65 S HN 0.753 nan 8.310 nan 0.000 0.486 66 E N 2.782 123.051 120.200 0.115 0.000 2.366 66 E HA 0.509 4.859 4.350 -0.001 0.000 0.266 66 E C -0.289 176.385 176.600 0.125 0.000 1.051 66 E CA -0.252 56.231 56.400 0.139 0.000 0.884 66 E CB 1.171 30.929 29.700 0.097 0.000 1.006 66 E HN 0.685 nan 8.360 nan 0.000 0.417 67 L N -1.729 119.582 121.223 0.146 0.000 2.549 67 L HA 0.587 4.927 4.340 -0.001 0.000 0.259 67 L C -0.719 176.240 176.870 0.148 0.000 0.934 67 L CA -0.713 54.199 54.840 0.120 0.000 0.865 67 L CB 2.165 44.274 42.059 0.084 0.000 1.352 67 L HN 0.127 nan 8.230 nan 0.000 0.410 68 S N 3.004 118.770 115.700 0.110 0.000 2.568 68 S HA 0.897 5.366 4.470 -0.001 0.000 0.302 68 S C -0.621 174.039 174.600 0.100 0.000 1.082 68 S CA -0.699 57.562 58.200 0.101 0.000 1.009 68 S CB 1.795 65.033 63.200 0.064 0.000 1.069 68 S HN 0.697 nan 8.310 nan 0.000 0.500 69 M N 1.902 121.564 119.600 0.104 0.000 2.520 69 M HA 0.469 4.949 4.480 -0.001 0.000 0.283 69 M C -1.732 174.626 176.300 0.097 0.000 1.237 69 M CA -0.697 54.666 55.300 0.104 0.000 0.885 69 M CB 2.308 34.980 32.600 0.120 0.000 1.727 69 M HN 0.303 nan 8.290 nan 0.000 0.468 70 V N 1.758 121.736 119.914 0.105 0.000 2.409 70 V HA 0.742 4.861 4.120 -0.001 0.000 0.291 70 V C -0.345 175.831 176.094 0.137 0.000 1.020 70 V CA -0.765 61.597 62.300 0.104 0.000 0.848 70 V CB 1.319 33.195 31.823 0.089 0.000 0.990 70 V HN 0.878 nan 8.190 nan 0.000 0.430 71 A N 3.785 126.698 122.820 0.156 0.000 2.271 71 A HA 0.661 4.981 4.320 -0.001 0.000 0.317 71 A C -0.390 177.335 177.584 0.235 0.000 1.245 71 A CA -0.601 51.557 52.037 0.203 0.000 0.857 71 A CB 0.327 19.502 19.000 0.292 0.000 1.175 71 A HN 0.753 nan 8.150 nan 0.000 0.512 72 D N 2.125 122.638 120.400 0.188 0.000 2.225 72 D HA 0.233 4.873 4.640 -0.001 0.000 0.249 72 D C -0.112 176.236 176.300 0.080 0.000 1.052 72 D CA -0.037 54.057 54.000 0.157 0.000 0.909 72 D CB 1.268 42.125 40.800 0.095 0.000 1.186 72 D HN 0.466 nan 8.370 nan 0.000 0.431 73 K N 0.551 120.936 120.400 -0.024 0.000 2.355 73 K HA 0.186 4.505 4.320 -0.001 0.000 0.270 73 K C 0.814 177.289 176.600 -0.208 0.000 1.003 73 K CA -0.083 55.992 56.287 -0.353 0.000 0.957 73 K CB 0.618 32.961 32.500 -0.262 0.000 0.939 73 K HN 0.483 nan 8.250 nan 0.000 0.482 74 T N -1.817 112.581 114.554 -0.260 0.000 2.876 74 T HA 0.169 4.519 4.350 -0.001 0.000 0.277 74 T C 0.983 175.613 174.700 -0.117 0.000 0.997 74 T CA -0.778 61.245 62.100 -0.128 0.000 0.966 74 T CB 0.852 69.662 68.868 -0.097 0.000 1.312 74 T HN 0.558 nan 8.240 nan 0.000 0.598 75 E N 0.215 120.375 120.200 -0.068 0.000 2.338 75 E HA 0.002 4.352 4.350 -0.001 0.000 0.197 75 E C 0.094 176.655 176.600 -0.064 0.000 1.007 75 E CA 0.646 57.014 56.400 -0.054 0.000 0.849 75 E CB 0.035 29.716 29.700 -0.031 0.000 0.774 75 E HN 0.434 nan 8.360 nan 0.000 0.506 76 K N 1.076 121.425 120.400 -0.084 0.000 2.227 76 K HA 0.430 4.750 4.320 -0.001 0.000 0.280 76 K C -0.475 176.052 176.600 -0.121 0.000 1.041 76 K CA -0.534 55.703 56.287 -0.082 0.000 0.905 76 K CB 1.673 34.129 32.500 -0.073 0.000 1.068 76 K HN -0.085 nan 8.250 nan 0.000 0.470 77 A N 1.843 124.612 122.820 -0.085 0.000 2.511 77 A HA 0.395 4.715 4.320 -0.001 0.000 0.242 77 A C 1.309 178.831 177.584 -0.103 0.000 1.069 77 A CA 0.793 52.782 52.037 -0.080 0.000 0.763 77 A CB -0.518 18.469 19.000 -0.021 0.000 1.001 77 A HN 0.990 nan 8.150 nan 0.000 0.498 78 G N 0.921 109.646 108.800 -0.126 0.000 2.179 78 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 78 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 78 G C 0.148 174.940 174.900 -0.179 0.000 0.977 78 G CA 0.640 45.664 45.100 -0.127 0.000 0.641 78 G HN 1.093 nan 8.290 nan 0.000 0.533 79 E N -0.241 119.761 120.200 -0.330 0.000 2.179 79 E HA 0.681 5.031 4.350 -0.001 0.000 0.275 79 E C -0.906 175.295 176.600 -0.664 0.000 0.945 79 E CA -0.969 55.225 56.400 -0.342 0.000 0.792 79 E CB 0.896 30.472 29.700 -0.206 0.000 1.125 79 E HN 0.241 nan 8.360 nan 0.000 0.397 80 Y N 0.768 120.730 120.300 -0.563 0.000 2.536 80 Y HA 0.381 4.931 4.550 -0.000 0.000 0.347 80 Y C 0.096 175.643 175.900 -0.588 0.000 1.000 80 Y CA -0.698 57.030 58.100 -0.621 0.000 1.051 80 Y CB 2.270 40.158 38.460 -0.952 0.000 1.259 80 Y HN 0.517 nan 8.280 nan 0.000 0.468 81 S N 0.834 116.439 115.700 -0.158 0.000 2.568 81 S HA 0.896 5.365 4.470 -0.001 0.000 0.293 81 S C -1.510 173.093 174.600 0.004 0.000 1.089 81 S CA -0.747 57.365 58.200 -0.146 0.000 0.945 81 S CB 1.935 65.118 63.200 -0.030 0.000 1.077 81 S HN 0.804 nan 8.310 nan 0.000 0.485 82 V N 1.160 121.066 119.914 -0.014 0.000 2.924 82 V HA 0.551 4.671 4.120 -0.001 0.000 0.300 82 V C -0.996 175.173 176.094 0.125 0.000 1.227 82 V CA -0.274 62.097 62.300 0.117 0.000 0.954 82 V CB 2.173 34.114 31.823 0.196 0.000 1.055 82 V HN 1.130 nan 8.190 nan 0.000 0.429 83 T N 6.656 121.326 114.554 0.193 0.000 2.780 83 T HA 0.597 4.947 4.350 -0.001 0.000 0.294 83 T C -1.304 173.543 174.700 0.244 0.000 0.949 83 T CA 0.306 62.537 62.100 0.218 0.000 1.074 83 T CB 0.205 69.195 68.868 0.204 0.000 0.910 83 T HN 0.856 nan 8.240 nan 0.000 0.501 84 Y N 3.144 123.483 120.300 0.066 0.000 2.246 84 Y HA 0.259 4.809 4.550 -0.001 0.000 0.315 84 Y C -0.416 175.505 175.900 0.033 0.000 1.251 84 Y CA -1.091 57.008 58.100 -0.000 0.000 1.212 84 Y CB 0.697 39.110 38.460 -0.079 0.000 1.277 84 Y HN 0.685 nan 8.280 nan 0.000 0.398 85 D N 3.918 123.972 120.400 -0.577 0.000 2.686 85 D HA 0.057 4.697 4.640 -0.001 0.000 0.235 85 D C 0.319 176.639 176.300 0.034 0.000 1.160 85 D CA 3.001 56.809 54.000 -0.321 0.000 0.645 85 D CB -0.942 39.576 40.800 -0.469 0.000 1.039 85 D HN 1.691 nan 8.370 nan 0.000 0.423 86 G N -0.828 108.003 108.800 0.052 0.000 2.409 86 G HA2 0.086 4.046 3.960 -0.001 0.000 0.421 86 G HA3 0.086 4.046 3.960 -0.001 0.000 0.421 86 G C -0.921 174.097 174.900 0.197 0.000 1.259 86 G CA -0.462 44.715 45.100 0.130 0.000 1.011 86 G HN 0.642 nan 8.290 nan 0.000 0.497 87 F N 2.600 122.578 119.950 0.047 0.000 2.415 87 F HA 0.695 5.222 4.527 -0.001 0.000 0.348 87 F C 0.012 175.837 175.800 0.043 0.000 1.119 87 F CA -1.156 56.873 58.000 0.049 0.000 1.069 87 F CB 0.992 40.005 39.000 0.023 0.000 1.124 87 F HN 0.504 nan 8.300 nan 0.000 0.472 88 N N 3.380 121.713 118.700 -0.612 0.000 2.269 88 N HA 0.442 5.182 4.740 -0.001 0.000 0.304 88 N C -1.207 173.919 175.510 -0.641 0.000 1.072 88 N CA -0.522 52.250 53.050 -0.464 0.000 0.802 88 N CB 2.230 40.685 38.487 -0.054 0.000 1.348 88 N HN 0.637 nan 8.380 nan 0.000 0.484 89 T N -1.503 112.814 114.554 -0.395 0.000 2.900 89 T HA 0.808 5.157 4.350 -0.001 0.000 0.295 89 T C -0.645 174.029 174.700 -0.043 0.000 1.044 89 T CA -0.769 61.166 62.100 -0.275 0.000 0.995 89 T CB 1.125 69.862 68.868 -0.218 0.000 1.072 89 T HN 0.460 nan 8.240 nan 0.000 0.473 90 F N -0.959 118.963 119.950 -0.047 0.000 2.668 90 F HA 0.856 5.383 4.527 -0.001 0.000 0.309 90 F C -0.578 175.260 175.800 0.063 0.000 1.117 90 F CA -0.982 57.008 58.000 -0.018 0.000 0.951 90 F CB 1.439 40.420 39.000 -0.032 0.000 1.323 90 F HN 0.921 nan 8.300 nan 0.000 0.451 91 T N -0.997 113.740 114.554 0.305 0.000 2.864 91 T HA 0.737 5.086 4.350 -0.001 0.000 0.289 91 T C -1.055 173.779 174.700 0.223 0.000 1.082 91 T CA -0.856 61.358 62.100 0.189 0.000 1.009 91 T CB 2.014 70.926 68.868 0.073 0.000 1.234 91 T HN 0.748 nan 8.240 nan 0.000 0.526 92 I N 2.513 123.120 120.570 0.062 0.000 2.460 92 I HA 0.292 4.462 4.170 -0.001 0.000 0.277 92 I C -1.650 174.444 176.117 -0.039 0.000 1.057 92 I CA -2.595 58.713 61.300 0.013 0.000 1.179 92 I CB 2.095 40.061 38.000 -0.057 0.000 1.329 92 I HN 0.512 nan 8.210 nan 0.000 0.478 93 P HA -0.111 nan 4.420 nan 0.000 0.222 93 P C 0.253 177.577 177.300 0.040 0.000 1.147 93 P CA 1.118 64.233 63.100 0.024 0.000 0.790 93 P CB 0.364 32.096 31.700 0.054 0.000 0.780 94 K N -1.148 119.300 120.400 0.080 0.000 2.571 94 K HA 0.523 4.843 4.320 -0.001 0.000 0.252 94 K C -1.592 175.080 176.600 0.120 0.000 0.956 94 K CA -0.393 55.975 56.287 0.136 0.000 0.822 94 K CB 1.456 34.113 32.500 0.261 0.000 1.286 94 K HN -0.227 nan 8.250 nan 0.000 0.439 95 T N 1.330 115.802 114.554 -0.137 0.000 2.932 95 T HA 0.350 4.700 4.350 -0.001 0.000 0.318 95 T C -1.105 173.125 174.700 -0.783 0.000 1.265 95 T CA -0.494 61.279 62.100 -0.546 0.000 1.036 95 T CB 0.874 69.515 68.868 -0.379 0.000 1.209 95 T HN 0.655 nan 8.240 nan 0.000 0.484 96 D N 1.934 121.688 120.400 -1.077 0.000 2.440 96 D HA 0.102 4.742 4.640 -0.001 0.000 0.216 96 D C 0.666 176.839 176.300 -0.212 0.000 1.150 96 D CA -0.160 53.503 54.000 -0.561 0.000 0.832 96 D CB -0.313 40.272 40.800 -0.358 0.000 0.992 96 D HN 0.661 nan 8.370 nan 0.000 0.502 97 Y N 0.635 120.888 120.300 -0.079 0.000 2.832 97 Y HA -0.359 4.191 4.550 -0.001 0.000 0.490 97 Y C 1.287 177.236 175.900 0.081 0.000 1.101 97 Y CA 1.736 59.893 58.100 0.095 0.000 2.919 97 Y CB -1.672 36.809 38.460 0.034 0.000 0.865 97 Y HN 0.197 nan 8.280 nan 0.000 0.549 98 D N -0.512 119.981 120.400 0.155 0.000 2.354 98 D HA 0.061 4.701 4.640 -0.001 0.000 0.209 98 D C 1.364 177.679 176.300 0.025 0.000 1.015 98 D CA 0.894 54.921 54.000 0.045 0.000 0.867 98 D CB -0.014 40.812 40.800 0.044 0.000 0.933 98 D HN 0.585 nan 8.370 nan 0.000 0.520 99 N N -0.441 118.318 118.700 0.098 0.000 2.804 99 N HA 0.078 4.818 4.740 -0.001 0.000 0.250 99 N C 0.199 175.949 175.510 0.399 0.000 1.024 99 N CA 0.163 53.331 53.050 0.197 0.000 0.995 99 N CB 1.272 39.934 38.487 0.293 0.000 1.690 99 N HN 0.144 nan 8.380 nan 0.000 0.515 100 F N 0.233 120.396 119.950 0.355 0.000 2.620 100 F HA 0.778 5.305 4.527 -0.001 0.000 0.320 100 F C -1.175 174.752 175.800 0.212 0.000 1.069 100 F CA -1.147 57.063 58.000 0.350 0.000 0.953 100 F CB 1.542 40.628 39.000 0.144 0.000 1.322 100 F HN -0.207 nan 8.300 nan 0.000 0.479 101 L N 3.068 124.363 121.223 0.119 0.000 2.505 101 L HA 0.573 4.912 4.340 -0.001 0.000 0.266 101 L C -1.820 175.111 176.870 0.102 0.000 0.954 101 L CA -0.708 54.025 54.840 -0.178 0.000 0.852 101 L CB 1.985 43.497 42.059 -0.911 0.000 1.282 101 L HN 0.840 nan 8.230 nan 0.000 0.403 102 M N 4.976 124.691 119.600 0.192 0.000 2.167 102 M HA 0.653 5.133 4.480 -0.001 0.000 0.333 102 M C -0.353 176.057 176.300 0.183 0.000 1.030 102 M CA -0.393 55.051 55.300 0.239 0.000 0.963 102 M CB 1.834 34.648 32.600 0.356 0.000 1.589 102 M HN 0.648 nan 8.290 nan 0.000 0.431 103 A N 2.265 125.209 122.820 0.206 0.000 2.340 103 A HA 0.681 5.000 4.320 -0.001 0.000 0.331 103 A C -1.415 176.271 177.584 0.171 0.000 1.140 103 A CA -0.549 51.580 52.037 0.152 0.000 0.801 103 A CB 1.037 20.064 19.000 0.046 0.000 1.234 103 A HN 0.906 nan 8.150 nan 0.000 0.469 104 H N 2.187 121.287 119.070 0.050 0.000 2.609 104 H HA 0.632 5.188 4.556 -0.000 0.000 0.344 104 H C -2.088 173.269 175.328 0.048 0.000 1.040 104 H CA -0.384 55.643 56.048 -0.035 0.000 1.216 104 H CB 1.347 30.997 29.762 -0.186 0.000 1.529 104 H HN 0.675 nan 8.280 nan 0.000 0.519 105 L N 6.225 127.155 121.223 -0.489 0.000 2.381 105 L HA 0.472 4.811 4.340 -0.001 0.000 0.268 105 L C -1.533 175.055 176.870 -0.469 0.000 0.997 105 L CA -0.850 53.815 54.840 -0.292 0.000 0.818 105 L CB 1.614 43.612 42.059 -0.101 0.000 1.310 105 L HN 0.526 nan 8.230 nan 0.000 0.416 106 I N 4.418 124.795 120.570 -0.323 0.000 2.389 106 I HA 0.350 4.519 4.170 -0.001 0.000 0.288 106 I C -0.485 175.400 176.117 -0.386 0.000 0.999 106 I CA -0.348 60.752 61.300 -0.334 0.000 1.129 106 I CB 1.350 39.250 38.000 -0.167 0.000 1.288 106 I HN 0.667 nan 8.210 nan 0.000 0.444 107 N N 5.971 124.281 118.700 -0.650 0.000 2.405 107 N HA 0.349 5.089 4.740 -0.001 0.000 0.299 107 N C -0.990 174.296 175.510 -0.373 0.000 1.075 107 N CA -0.211 52.472 53.050 -0.613 0.000 0.884 107 N CB 1.968 39.738 38.487 -1.195 0.000 1.194 107 N HN 0.545 nan 8.380 nan 0.000 0.491 108 E N 1.811 121.942 120.200 -0.116 0.000 2.244 108 E HA 0.254 4.604 4.350 -0.001 0.000 0.260 108 E C -1.200 175.444 176.600 0.073 0.000 0.884 108 E CA -0.696 55.711 56.400 0.013 0.000 0.777 108 E CB 1.874 31.646 29.700 0.120 0.000 1.197 108 E HN 0.563 nan 8.360 nan 0.000 0.416 109 K N 2.372 122.811 120.400 0.066 0.000 2.501 109 K HA 0.321 4.640 4.320 -0.001 0.000 0.252 109 K C -0.927 175.714 176.600 0.068 0.000 0.934 109 K CA -0.660 55.677 56.287 0.084 0.000 0.797 109 K CB 1.356 33.925 32.500 0.114 0.000 1.270 109 K HN 0.199 nan 8.250 nan 0.000 0.431 110 D N 2.499 122.932 120.400 0.054 0.000 2.751 110 D HA -0.205 4.435 4.640 -0.001 0.000 0.233 110 D C 0.839 177.160 176.300 0.035 0.000 1.149 110 D CA 2.177 56.201 54.000 0.040 0.000 0.682 110 D CB -1.247 39.577 40.800 0.040 0.000 1.068 110 D HN 1.215 nan 8.370 nan 0.000 0.429 111 G N -0.752 108.068 108.800 0.035 0.000 2.179 111 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 111 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 111 G C 0.282 175.202 174.900 0.033 0.000 0.977 111 G CA 0.881 45.999 45.100 0.029 0.000 0.641 111 G HN 0.531 nan 8.290 nan 0.000 0.533 112 E N -1.048 119.178 120.200 0.044 0.000 2.469 112 E HA 0.770 5.119 4.350 -0.001 0.000 0.246 112 E C -0.263 176.364 176.600 0.045 0.000 0.969 112 E CA -0.253 56.177 56.400 0.049 0.000 0.881 112 E CB 1.795 31.533 29.700 0.064 0.000 1.320 112 E HN 0.130 nan 8.360 nan 0.000 0.421 113 T N -0.088 114.499 114.554 0.055 0.000 2.840 113 T HA 0.565 4.914 4.350 -0.001 0.000 0.317 113 T C -2.081 172.668 174.700 0.081 0.000 1.401 113 T CA -0.705 61.396 62.100 0.001 0.000 1.028 113 T CB 0.765 69.625 68.868 -0.013 0.000 1.317 113 T HN 0.454 nan 8.240 nan 0.000 0.495 114 F N 0.348 120.248 119.950 -0.084 0.000 2.693 114 F HA 0.719 5.245 4.527 -0.001 0.000 0.309 114 F C -1.421 174.296 175.800 -0.138 0.000 1.129 114 F CA -1.099 56.835 58.000 -0.109 0.000 0.948 114 F CB 1.190 40.099 39.000 -0.153 0.000 1.315 114 F HN 0.519 nan 8.300 nan 0.000 0.447 115 Q N 2.902 122.786 119.800 0.139 0.000 2.235 115 Q HA 0.665 5.005 4.340 -0.001 0.000 0.256 115 Q C -1.601 174.466 176.000 0.113 0.000 0.951 115 Q CA -1.179 54.615 55.803 -0.015 0.000 0.890 115 Q CB 2.635 31.421 28.738 0.080 0.000 1.279 115 Q HN 0.691 nan 8.270 nan 0.000 0.444 116 L N 2.842 124.021 121.223 -0.073 0.000 2.410 116 L HA 0.588 4.928 4.340 -0.001 0.000 0.270 116 L C -1.626 175.224 176.870 -0.032 0.000 0.983 116 L CA -0.455 54.407 54.840 0.036 0.000 0.822 116 L CB 1.903 44.014 42.059 0.086 0.000 1.285 116 L HN 0.791 nan 8.230 nan 0.000 0.409 117 M N 3.503 123.143 119.600 0.067 0.000 2.464 117 M HA 0.651 5.131 4.480 -0.001 0.000 0.308 117 M C -0.004 176.463 176.300 0.279 0.000 1.127 117 M CA -0.615 54.777 55.300 0.153 0.000 0.913 117 M CB 2.381 35.031 32.600 0.083 0.000 1.689 117 M HN 0.784 nan 8.290 nan 0.000 0.445 118 G N 2.123 111.062 108.800 0.232 0.000 2.591 118 G HA2 0.696 4.656 3.960 -0.001 0.000 0.306 118 G HA3 0.696 4.656 3.960 -0.001 0.000 0.306 118 G C -2.310 172.250 174.900 -0.566 0.000 1.334 118 G CA -0.500 44.488 45.100 -0.186 0.000 0.981 118 G HN 0.590 nan 8.290 nan 0.000 0.491 119 L N 1.831 122.337 121.223 -1.196 0.000 2.319 119 L HA 0.732 5.072 4.340 -0.001 0.000 0.281 119 L C -1.557 174.768 176.870 -0.908 0.000 1.005 119 L CA -1.006 53.188 54.840 -1.077 0.000 0.828 119 L CB 0.661 41.796 42.059 -1.540 0.000 1.227 119 L HN 0.486 nan 8.230 nan 0.000 0.415 120 Y N 3.108 123.322 120.300 -0.143 0.000 2.409 120 Y HA 0.816 5.365 4.550 -0.001 0.000 0.339 120 Y C 0.754 176.841 175.900 0.311 0.000 1.033 120 Y CA -0.561 57.557 58.100 0.029 0.000 1.094 120 Y CB 2.241 40.612 38.460 -0.149 0.000 1.210 120 Y HN 0.685 nan 8.280 nan 0.000 0.456 121 G N 1.507 110.655 108.800 0.579 0.000 2.519 121 G HA2 0.377 4.337 3.960 -0.001 0.000 0.307 121 G HA3 0.377 4.337 3.960 -0.001 0.000 0.307 121 G C 0.127 175.311 174.900 0.474 0.000 1.266 121 G CA -0.819 44.606 45.100 0.541 0.000 0.970 121 G HN 0.494 nan 8.290 nan 0.000 0.481 122 R N 0.004 120.580 120.500 0.126 0.000 2.148 122 R HA 0.033 4.373 4.340 -0.001 0.000 0.227 122 R C 0.753 177.085 176.300 0.054 0.000 1.103 122 R CA 0.869 56.845 56.100 -0.206 0.000 0.983 122 R CB -0.006 30.103 30.300 -0.319 0.000 0.874 122 R HN 0.675 nan 8.270 nan 0.000 0.451 123 E N -0.567 119.674 120.200 0.068 0.000 2.243 123 E HA 0.200 4.549 4.350 -0.001 0.000 0.260 123 E C -2.074 174.421 176.600 -0.176 0.000 0.985 123 E CA -2.088 54.279 56.400 -0.056 0.000 0.858 123 E CB 1.078 30.749 29.700 -0.049 0.000 1.210 123 E HN -0.191 nan 8.360 nan 0.000 0.411 124 P HA 0.015 nan 4.420 nan 0.000 0.244 124 P C -0.810 176.440 177.300 -0.084 0.000 1.211 124 P CA 1.000 63.871 63.100 -0.381 0.000 0.760 124 P CB 0.260 31.736 31.700 -0.374 0.000 0.961 125 D N -2.006 118.371 120.400 -0.039 0.000 2.639 125 D HA 0.460 5.099 4.640 -0.001 0.000 0.271 125 D C -1.367 174.948 176.300 0.026 0.000 1.254 125 D CA -0.473 53.528 54.000 0.001 0.000 0.810 125 D CB 0.992 41.786 40.800 -0.010 0.000 1.351 125 D HN -0.241 nan 8.370 nan 0.000 0.427 126 L N 0.236 121.474 121.223 0.025 0.000 2.341 126 L HA 0.531 4.871 4.340 -0.001 0.000 0.254 126 L C 0.201 177.082 176.870 0.020 0.000 1.040 126 L CA -0.961 53.904 54.840 0.040 0.000 0.837 126 L CB 1.997 44.084 42.059 0.045 0.000 1.425 126 L HN 0.529 nan 8.230 nan 0.000 0.414 127 S N -1.045 114.669 115.700 0.024 0.000 2.593 127 S HA 0.069 4.539 4.470 -0.001 0.000 0.269 127 S C 1.095 175.693 174.600 -0.003 0.000 1.334 127 S CA -0.051 58.156 58.200 0.012 0.000 1.015 127 S CB 1.340 64.551 63.200 0.018 0.000 0.912 127 S HN 0.734 nan 8.310 nan 0.000 0.541 128 S N 0.698 116.398 115.700 -0.001 0.000 2.399 128 S HA -0.168 4.302 4.470 -0.001 0.000 0.231 128 S C 1.036 175.630 174.600 -0.011 0.000 1.022 128 S CA 1.243 59.441 58.200 -0.003 0.000 0.983 128 S CB -0.768 62.433 63.200 0.001 0.000 0.803 128 S HN 0.763 nan 8.310 nan 0.000 0.480 129 D N 1.721 122.113 120.400 -0.013 0.000 2.117 129 D HA 0.004 4.643 4.640 -0.001 0.000 0.197 129 D C 1.920 178.184 176.300 -0.060 0.000 0.987 129 D CA 0.801 54.786 54.000 -0.025 0.000 0.829 129 D CB -0.261 40.530 40.800 -0.015 0.000 0.961 129 D HN 0.330 nan 8.370 nan 0.000 0.460 130 I N 1.112 121.633 120.570 -0.082 0.000 2.315 130 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 130 I C 2.093 178.134 176.117 -0.126 0.000 1.117 130 I CA 0.993 62.180 61.300 -0.188 0.000 1.404 130 I CB -0.681 37.201 38.000 -0.196 0.000 1.071 130 I HN 0.023 nan 8.210 nan 0.000 0.419 131 K N 0.394 120.762 120.400 -0.053 0.000 2.057 131 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 131 K C 2.011 178.644 176.600 0.055 0.000 1.049 131 K CA 1.457 57.749 56.287 0.009 0.000 0.931 131 K CB -0.100 32.405 32.500 0.007 0.000 0.714 131 K HN 0.125 nan 8.250 nan 0.000 0.440 132 E N 1.441 121.647 120.200 0.010 0.000 2.110 132 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 132 E C 1.806 178.403 176.600 -0.005 0.000 0.988 132 E CA 1.371 57.774 56.400 0.005 0.000 0.804 132 E CB 0.057 29.752 29.700 -0.009 0.000 0.745 132 E HN 0.146 nan 8.360 nan 0.000 0.458 133 R N -0.951 119.529 120.500 -0.034 0.000 2.096 133 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 133 R C 2.246 178.545 176.300 -0.001 0.000 1.127 133 R CA 1.322 57.391 56.100 -0.053 0.000 0.968 133 R CB -0.504 29.711 30.300 -0.142 0.000 0.861 133 R HN 0.248 nan 8.270 nan 0.000 0.440 134 F N 1.398 121.268 119.950 -0.133 0.000 2.134 134 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 134 F C 2.248 178.019 175.800 -0.049 0.000 1.097 134 F CA 1.225 59.170 58.000 -0.092 0.000 1.264 134 F CB -0.434 38.505 39.000 -0.101 0.000 1.001 134 F HN -0.030 nan 8.300 nan 0.000 0.479 135 A N 0.074 122.865 122.820 -0.048 0.000 1.908 135 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 135 A C 2.147 179.645 177.584 -0.143 0.000 1.181 135 A CA 1.678 53.639 52.037 -0.127 0.000 0.627 135 A CB -0.725 18.260 19.000 -0.025 0.000 0.818 135 A HN 0.494 nan 8.150 nan 0.000 0.445 136 Q N -0.914 118.831 119.800 -0.091 0.000 2.084 136 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 136 Q C 2.110 178.055 176.000 -0.091 0.000 0.978 136 Q CA 1.424 57.182 55.803 -0.076 0.000 0.844 136 Q CB -0.690 28.020 28.738 -0.048 0.000 0.898 136 Q HN 0.601 nan 8.270 nan 0.000 0.426 137 L N 0.250 121.405 121.223 -0.112 0.000 2.093 137 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 137 L C 2.272 179.099 176.870 -0.071 0.000 1.085 137 L CA 1.485 56.284 54.840 -0.068 0.000 0.755 137 L CB -0.546 41.479 42.059 -0.056 0.000 0.904 137 L HN 0.169 nan 8.230 nan 0.000 0.435 138 C N -0.507 118.619 119.300 -0.290 0.000 2.429 138 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 138 C C 2.699 177.641 174.990 -0.081 0.000 1.262 138 C CA 1.039 59.907 59.018 -0.249 0.000 1.733 138 C CB -0.821 26.669 27.740 -0.418 0.000 2.010 138 C HN 0.652 nan 8.230 nan 0.000 0.483 139 E N 0.913 121.055 120.200 -0.096 0.000 2.110 139 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 139 E C 1.833 178.393 176.600 -0.068 0.000 0.988 139 E CA 1.207 57.566 56.400 -0.067 0.000 0.804 139 E CB -0.108 29.552 29.700 -0.067 0.000 0.745 139 E HN 0.662 nan 8.360 nan 0.000 0.458 140 E N -0.930 119.220 120.200 -0.083 0.000 2.338 140 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 140 E C 0.901 177.299 176.600 -0.338 0.000 1.007 140 E CA 0.661 56.954 56.400 -0.178 0.000 0.849 140 E CB 0.017 29.605 29.700 -0.186 0.000 0.774 140 E HN 0.433 nan 8.360 nan 0.000 0.506 141 H N -1.106 117.905 119.070 -0.099 0.000 2.520 141 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 141 H C 0.831 176.136 175.328 -0.038 0.000 1.037 141 H CA 0.416 56.415 56.048 -0.081 0.000 1.168 141 H CB 1.070 30.783 29.762 -0.082 0.000 1.497 141 H HN 0.217 nan 8.280 nan 0.000 0.547 142 G N 1.043 109.846 108.800 0.005 0.000 2.160 142 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 142 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 142 G C -0.050 174.860 174.900 0.016 0.000 1.022 142 G CA 0.093 45.195 45.100 0.004 0.000 0.741 142 G HN 0.374 nan 8.290 nan 0.000 0.508 143 I N 0.940 121.517 120.570 0.011 0.000 2.355 143 I HA 0.368 4.537 4.170 -0.001 0.000 0.288 143 I C 1.000 177.099 176.117 -0.029 0.000 0.999 143 I CA -0.966 60.332 61.300 -0.004 0.000 1.163 143 I CB 1.187 39.182 38.000 -0.009 0.000 1.316 143 I HN -0.029 nan 8.210 nan 0.000 0.454 144 L N 6.231 127.441 121.223 -0.022 0.000 2.483 144 L HA 0.156 4.496 4.340 -0.001 0.000 0.276 144 L C 1.727 178.581 176.870 -0.027 0.000 1.213 144 L CA 0.079 54.904 54.840 -0.025 0.000 0.843 144 L CB 0.290 42.339 42.059 -0.017 0.000 1.107 144 L HN 0.626 nan 8.230 nan 0.000 0.487 145 R N 1.050 121.534 120.500 -0.026 0.000 2.127 145 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 145 R C 1.885 178.181 176.300 -0.006 0.000 1.134 145 R CA 1.855 57.944 56.100 -0.018 0.000 0.975 145 R CB -0.132 30.160 30.300 -0.013 0.000 0.865 145 R HN 0.760 nan 8.270 nan 0.000 0.447 146 E N -0.189 120.006 120.200 -0.008 0.000 2.401 146 E HA -0.167 4.183 4.350 -0.001 0.000 0.199 146 E C 0.601 177.197 176.600 -0.006 0.000 1.023 146 E CA 1.007 57.404 56.400 -0.005 0.000 0.859 146 E CB -0.195 29.501 29.700 -0.007 0.000 0.780 146 E HN 0.422 nan 8.360 nan 0.000 0.523 147 N N 0.464 119.159 118.700 -0.009 0.000 2.251 147 N HA 0.214 4.954 4.740 -0.001 0.000 0.217 147 N C -0.587 174.923 175.510 0.001 0.000 1.124 147 N CA -0.167 52.876 53.050 -0.011 0.000 0.843 147 N CB 0.508 38.983 38.487 -0.019 0.000 1.024 147 N HN 0.143 nan 8.380 nan 0.000 0.501 148 I N 1.932 122.512 120.570 0.015 0.000 2.362 148 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 148 I C -0.535 175.613 176.117 0.052 0.000 0.994 148 I CA -0.512 60.819 61.300 0.052 0.000 1.158 148 I CB 1.606 39.643 38.000 0.062 0.000 1.315 148 I HN -0.166 nan 8.210 nan 0.000 0.451 149 I N 5.248 125.848 120.570 0.050 0.000 2.355 149 I HA 0.214 4.383 4.170 -0.001 0.000 0.288 149 I C -0.209 175.923 176.117 0.025 0.000 0.999 149 I CA -0.565 60.754 61.300 0.032 0.000 1.163 149 I CB 1.499 39.510 38.000 0.018 0.000 1.316 149 I HN 0.500 nan 8.210 nan 0.000 0.454 150 D N 7.494 127.911 120.400 0.028 0.000 2.325 150 D HA 0.192 4.831 4.640 -0.001 0.000 0.251 150 D C 0.186 176.508 176.300 0.037 0.000 1.196 150 D CA 0.087 54.097 54.000 0.017 0.000 0.866 150 D CB 1.277 42.090 40.800 0.021 0.000 1.101 150 D HN 0.497 nan 8.370 nan 0.000 0.476 151 L N 3.199 124.449 121.223 0.045 0.000 2.910 151 L HA 0.015 4.355 4.340 -0.001 0.000 0.252 151 L C 2.190 179.155 176.870 0.159 0.000 1.195 151 L CA -0.159 54.760 54.840 0.132 0.000 1.003 151 L CB 0.149 42.314 42.059 0.176 0.000 1.328 151 L HN 0.339 nan 8.230 nan 0.000 0.540 152 S N -0.741 115.011 115.700 0.086 0.000 2.399 152 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 152 S C 1.372 176.009 174.600 0.062 0.000 1.022 152 S CA 1.081 59.324 58.200 0.071 0.000 0.983 152 S CB -0.240 62.978 63.200 0.031 0.000 0.803 152 S HN 0.456 nan 8.310 nan 0.000 0.480 153 N N 1.538 120.271 118.700 0.056 0.000 2.313 153 N HA 0.436 5.175 4.740 -0.001 0.000 0.207 153 N C 0.442 175.975 175.510 0.039 0.000 1.141 153 N CA 0.698 53.770 53.050 0.036 0.000 0.830 153 N CB 0.766 39.269 38.487 0.026 0.000 1.008 153 N HN 0.635 nan 8.380 nan 0.000 0.481 154 A N 0.007 122.871 122.820 0.073 0.000 2.674 154 A HA 0.095 4.415 4.320 -0.001 0.000 0.274 154 A C 0.957 178.500 177.584 -0.068 0.000 1.065 154 A CA -0.521 51.539 52.037 0.038 0.000 0.978 154 A CB -0.430 18.637 19.000 0.110 0.000 1.242 154 A HN 0.380 nan 8.150 nan 0.000 0.583 155 N N -0.584 118.145 118.700 0.048 0.000 2.336 155 N HA 0.075 4.815 4.740 -0.001 0.000 0.189 155 N C 0.341 175.880 175.510 0.048 0.000 1.113 155 N CA -0.359 52.729 53.050 0.063 0.000 0.858 155 N CB 0.310 39.057 38.487 0.434 0.000 0.970 155 N HN 0.294 nan 8.380 nan 0.000 0.471 156 R N 0.200 120.693 120.500 -0.013 0.000 2.598 156 R HA 0.452 4.792 4.340 -0.001 0.000 0.279 156 R C -0.508 175.723 176.300 -0.114 0.000 0.984 156 R CA -0.741 55.359 56.100 0.000 0.000 0.999 156 R CB 1.717 32.017 30.300 -0.001 0.000 1.114 156 R HN 0.075 nan 8.270 nan 0.000 0.493 157 c N 0.000 118.498 118.600 -0.171 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.193 56.329 -0.226 0.000 1.963 157 c CB 0.000 42.292 42.510 -0.363 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568