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 1znh_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 0.000 176.649 176.600 0.081 0.000 1.382 1 E CA 0.000 56.468 56.400 0.114 0.000 0.976 1 E CB 0.000 29.787 29.700 0.144 0.000 0.812 2 E N 0.564 120.794 120.200 0.051 0.000 2.256 2 E HA 0.818 5.168 4.350 -0.001 0.000 0.267 2 E C -0.907 175.688 176.600 -0.008 0.000 0.892 2 E CA -1.058 55.324 56.400 -0.029 0.000 0.775 2 E CB 2.176 31.911 29.700 0.060 0.000 1.207 2 E HN 0.681 nan 8.360 nan 0.000 0.420 3 A N 1.399 124.167 122.820 -0.087 0.000 2.564 3 A HA 0.729 5.049 4.320 -0.001 0.000 0.288 3 A C -1.157 176.429 177.584 0.003 0.000 1.164 3 A CA -0.650 51.410 52.037 0.039 0.000 0.712 3 A CB 2.086 21.214 19.000 0.214 0.000 1.303 3 A HN 0.397 nan 8.150 nan 0.000 0.418 4 S N -0.832 114.867 115.700 -0.001 0.000 2.526 4 S HA 0.480 4.950 4.470 -0.001 0.000 0.293 4 S C 1.097 175.432 174.600 -0.442 0.000 1.092 4 S CA 0.308 58.420 58.200 -0.145 0.000 0.980 4 S CB 1.475 64.632 63.200 -0.071 0.000 1.048 4 S HN 1.830 nan 8.310 nan 0.000 0.483 5 S N 2.384 117.574 115.700 -0.850 0.000 2.442 5 S HA -0.115 4.354 4.470 -0.001 0.000 0.236 5 S C 1.477 175.745 174.600 -0.554 0.000 1.007 5 S CA 1.595 58.887 58.200 -1.513 0.000 0.965 5 S CB -1.084 61.556 63.200 -0.934 0.000 0.773 5 S HN 0.961 nan 8.310 nan 0.000 0.504 6 T N -1.768 112.619 114.554 -0.279 0.000 3.081 6 T HA 0.406 4.755 4.350 -0.001 0.000 0.250 6 T C 0.942 175.613 174.700 -0.048 0.000 1.100 6 T CA 0.086 62.114 62.100 -0.120 0.000 1.038 6 T CB -0.178 68.639 68.868 -0.084 0.000 0.962 6 T HN 0.444 nan 8.240 nan 0.000 0.516 7 G N 0.763 109.542 108.800 -0.034 0.000 2.537 7 G HA2 0.421 4.381 3.960 -0.001 0.000 0.273 7 G HA3 0.421 4.381 3.960 -0.001 0.000 0.273 7 G C 0.647 175.608 174.900 0.101 0.000 1.189 7 G CA -0.808 44.317 45.100 0.041 0.000 0.881 7 G HN 0.050 nan 8.290 nan 0.000 0.535 8 R N -0.172 120.381 120.500 0.087 0.000 2.081 8 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 8 R C 2.220 178.595 176.300 0.124 0.000 1.131 8 R CA 1.840 57.995 56.100 0.092 0.000 0.960 8 R CB -0.470 29.867 30.300 0.063 0.000 0.856 8 R HN 0.827 nan 8.270 nan 0.000 0.436 9 N N -0.887 117.897 118.700 0.140 0.000 2.362 9 N HA -0.042 4.698 4.740 -0.001 0.000 0.211 9 N C -0.504 175.151 175.510 0.241 0.000 1.170 9 N CA -0.384 52.757 53.050 0.152 0.000 0.828 9 N CB -0.073 38.492 38.487 0.130 0.000 1.034 9 N HN -0.025 nan 8.380 nan 0.000 0.475 10 F N 2.283 122.298 119.950 0.108 0.000 2.495 10 F HA 0.154 4.681 4.527 -0.000 0.000 0.365 10 F C 0.104 175.994 175.800 0.151 0.000 1.090 10 F CA -0.936 57.163 58.000 0.164 0.000 1.235 10 F CB 0.450 39.528 39.000 0.130 0.000 1.119 10 F HN 0.120 nan 8.300 nan 0.000 0.562 11 N N 5.819 124.267 118.700 -0.421 0.000 2.800 11 N HA 0.167 4.907 4.740 -0.001 0.000 0.240 11 N C 0.715 175.745 175.510 -0.800 0.000 1.096 11 N CA -0.386 52.363 53.050 -0.502 0.000 0.877 11 N CB 1.054 39.294 38.487 -0.412 0.000 1.138 11 N HN 0.673 nan 8.380 nan 0.000 0.509 12 V N 3.381 122.794 119.914 -0.835 0.000 2.453 12 V HA -0.230 3.890 4.120 -0.001 0.000 0.252 12 V C 1.670 177.615 176.094 -0.249 0.000 1.068 12 V CA 2.012 63.982 62.300 -0.550 0.000 1.070 12 V CB -0.249 31.546 31.823 -0.047 0.000 0.664 12 V HN 0.678 nan 8.190 nan 0.000 0.461 13 E N -0.494 119.563 120.200 -0.238 0.000 2.204 13 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 13 E C 1.989 178.479 176.600 -0.185 0.000 0.989 13 E CA 1.015 57.310 56.400 -0.175 0.000 0.824 13 E CB -0.126 29.475 29.700 -0.165 0.000 0.756 13 E HN 0.617 nan 8.360 nan 0.000 0.477 14 K N 0.861 121.084 120.400 -0.294 0.000 2.555 14 K HA -0.011 4.308 4.320 -0.001 0.000 0.193 14 K C 1.799 178.440 176.600 0.068 0.000 1.032 14 K CA 0.498 56.612 56.287 -0.289 0.000 1.004 14 K CB -0.029 31.936 32.500 -0.892 0.000 0.804 14 K HN 0.328 nan 8.250 nan 0.000 0.496 15 I N -2.551 118.115 120.570 0.160 0.000 3.928 15 I HA 0.123 4.293 4.170 -0.001 0.000 0.335 15 I C 0.104 176.435 176.117 0.358 0.000 1.325 15 I CA -0.701 60.842 61.300 0.405 0.000 1.107 15 I CB -0.166 38.017 38.000 0.306 0.000 1.014 15 I HN -0.127 nan 8.210 nan 0.000 0.400 16 N N 2.110 120.874 118.700 0.106 0.000 2.453 16 N HA 0.460 5.200 4.740 -0.001 0.000 0.253 16 N C 0.476 175.983 175.510 -0.005 0.000 1.252 16 N CA 1.806 54.854 53.050 -0.005 0.000 0.917 16 N CB 0.621 39.021 38.487 -0.144 0.000 1.117 16 N HN 0.636 nan 8.380 nan 0.000 0.442 17 G N 1.121 109.899 108.800 -0.035 0.000 2.428 17 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.202 17 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.202 17 G C -0.961 173.847 174.900 -0.153 0.000 1.247 17 G CA -0.323 44.717 45.100 -0.101 0.000 1.020 17 G HN 0.838 nan 8.290 nan 0.000 0.529 18 E N -0.313 119.718 120.200 -0.282 0.000 2.376 18 E HA 0.436 4.785 4.350 -0.001 0.000 0.266 18 E C -0.796 175.449 176.600 -0.592 0.000 1.009 18 E CA -0.218 55.988 56.400 -0.324 0.000 0.902 18 E CB 0.370 29.926 29.700 -0.240 0.000 0.972 18 E HN 0.457 nan 8.360 nan 0.000 0.439 19 W N 1.883 123.036 121.300 -0.245 0.000 3.137 19 W HA 0.338 4.998 4.660 -0.000 0.000 0.324 19 W C -0.646 175.662 176.519 -0.352 0.000 1.253 19 W CA -0.731 56.514 57.345 -0.167 0.000 1.183 19 W CB 1.575 30.958 29.460 -0.128 0.000 1.424 19 W HN 0.461 nan 8.180 nan 0.000 0.566 20 H N 0.437 119.761 119.070 0.423 0.000 2.806 20 H HA 0.316 4.872 4.556 -0.001 0.000 0.367 20 H C -0.851 174.696 175.328 0.364 0.000 1.136 20 H CA -0.803 55.435 56.048 0.316 0.000 1.178 20 H CB 2.182 32.072 29.762 0.214 0.000 1.718 20 H HN 0.091 nan 8.280 nan 0.000 0.540 21 T N 3.848 118.660 114.554 0.430 0.000 2.779 21 T HA 0.081 4.430 4.350 -0.001 0.000 0.296 21 T C 1.549 176.296 174.700 0.078 0.000 0.938 21 T CA -0.242 61.974 62.100 0.192 0.000 1.119 21 T CB 0.238 69.165 68.868 0.098 0.000 0.891 21 T HN 0.348 nan 8.240 nan 0.000 0.526 22 I N 2.887 123.380 120.570 -0.128 0.000 2.947 22 I HA 0.351 4.521 4.170 -0.001 0.000 0.263 22 I C 0.793 176.818 176.117 -0.154 0.000 1.130 22 I CA 0.773 62.020 61.300 -0.089 0.000 1.448 22 I CB -0.170 37.766 38.000 -0.106 0.000 1.222 22 I HN 0.514 nan 8.210 nan 0.000 0.453 23 I N 1.075 121.446 120.570 -0.332 0.000 2.802 23 I HA 0.369 4.539 4.170 -0.001 0.000 0.298 23 I C -1.058 174.894 176.117 -0.276 0.000 1.176 23 I CA -0.473 60.677 61.300 -0.249 0.000 1.025 23 I CB 3.257 41.110 38.000 -0.245 0.000 1.243 23 I HN -0.164 nan 8.210 nan 0.000 0.424 24 L N 3.994 125.167 121.223 -0.084 0.000 2.354 24 L HA 0.939 5.278 4.340 -0.001 0.000 0.264 24 L C -0.536 176.394 176.870 0.100 0.000 1.008 24 L CA -0.635 54.193 54.840 -0.021 0.000 0.819 24 L CB 2.161 44.180 42.059 -0.068 0.000 1.339 24 L HN 0.742 nan 8.230 nan 0.000 0.420 25 A N 1.333 124.232 122.820 0.131 0.000 2.572 25 A HA 0.846 5.166 4.320 -0.001 0.000 0.295 25 A C -1.154 176.459 177.584 0.049 0.000 1.072 25 A CA -0.480 51.610 52.037 0.088 0.000 0.691 25 A CB 2.222 21.270 19.000 0.080 0.000 1.291 25 A HN 0.520 nan 8.150 nan 0.000 0.404 26 S N -0.359 115.352 115.700 0.018 0.000 2.543 26 S HA 0.467 4.937 4.470 -0.001 0.000 0.274 26 S C -0.841 173.762 174.600 0.004 0.000 1.149 26 S CA 0.137 58.349 58.200 0.020 0.000 0.866 26 S CB 1.291 64.477 63.200 -0.024 0.000 1.111 26 S HN 0.928 nan 8.310 nan 0.000 0.457 27 D N 2.060 122.482 120.400 0.038 0.000 2.336 27 D HA 0.123 4.762 4.640 -0.001 0.000 0.229 27 D C 0.079 176.365 176.300 -0.023 0.000 1.061 27 D CA 0.373 54.385 54.000 0.020 0.000 0.875 27 D CB -0.006 40.823 40.800 0.048 0.000 0.904 27 D HN 0.344 nan 8.370 nan 0.000 0.525 28 K N 0.634 120.974 120.400 -0.100 0.000 2.687 28 K HA 0.256 4.576 4.320 -0.001 0.000 0.197 28 K C 0.614 177.070 176.600 -0.241 0.000 1.049 28 K CA -0.477 55.682 56.287 -0.213 0.000 1.030 28 K CB 1.254 33.501 32.500 -0.422 0.000 1.261 28 K HN -0.143 nan 8.250 nan 0.000 0.565 29 R N 1.851 122.271 120.500 -0.133 0.000 2.140 29 R HA -0.248 4.092 4.340 -0.001 0.000 0.250 29 R C 1.628 177.861 176.300 -0.112 0.000 1.150 29 R CA 2.492 58.532 56.100 -0.101 0.000 0.966 29 R CB 0.123 30.388 30.300 -0.057 0.000 0.869 29 R HN 0.613 nan 8.270 nan 0.000 0.445 30 E N 0.111 120.236 120.200 -0.125 0.000 2.219 30 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 30 E C 1.297 177.829 176.600 -0.113 0.000 0.998 30 E CA 1.086 57.425 56.400 -0.102 0.000 0.818 30 E CB -0.092 29.550 29.700 -0.098 0.000 0.741 30 E HN 0.163 nan 8.360 nan 0.000 0.477 31 K N 0.922 121.191 120.400 -0.219 0.000 2.283 31 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 31 K C 2.054 178.658 176.600 0.006 0.000 1.048 31 K CA 1.234 57.413 56.287 -0.180 0.000 0.948 31 K CB -0.073 32.046 32.500 -0.634 0.000 0.742 31 K HN 0.586 nan 8.250 nan 0.000 0.458 32 I N -2.792 117.759 120.570 -0.033 0.000 4.081 32 I HA 0.249 4.419 4.170 -0.001 0.000 0.333 32 I C 0.175 176.288 176.117 -0.006 0.000 1.413 32 I CA -0.540 60.760 61.300 0.001 0.000 1.110 32 I CB 0.335 38.331 38.000 -0.007 0.000 1.082 32 I HN -0.199 nan 8.210 nan 0.000 0.402 33 E N 1.710 121.906 120.200 -0.007 0.000 2.385 33 E HA 0.050 4.400 4.350 -0.001 0.000 0.254 33 E C 0.224 176.841 176.600 0.028 0.000 1.228 33 E CA -0.313 56.091 56.400 0.007 0.000 0.956 33 E CB 0.682 30.380 29.700 -0.003 0.000 1.116 33 E HN 0.101 nan 8.360 nan 0.000 0.507 34 D N 0.409 120.833 120.400 0.040 0.000 2.248 34 D HA -0.228 4.412 4.640 -0.001 0.000 0.189 34 D C 0.315 176.652 176.300 0.061 0.000 1.011 34 D CA 1.840 55.876 54.000 0.059 0.000 0.868 34 D CB -0.147 40.683 40.800 0.049 0.000 0.931 34 D HN 0.293 nan 8.370 nan 0.000 0.449 35 N N -0.662 118.064 118.700 0.043 0.000 2.458 35 N HA 0.344 5.084 4.740 -0.001 0.000 0.274 35 N C -0.158 175.375 175.510 0.039 0.000 1.242 35 N CA -0.175 52.902 53.050 0.044 0.000 0.904 35 N CB 1.481 39.989 38.487 0.035 0.000 1.206 35 N HN 0.049 nan 8.380 nan 0.000 0.510 36 G N -0.501 108.324 108.800 0.042 0.000 2.444 36 G HA2 0.047 4.007 3.960 -0.001 0.000 0.268 36 G HA3 0.047 4.007 3.960 -0.001 0.000 0.268 36 G C 0.472 175.419 174.900 0.079 0.000 1.203 36 G CA -0.555 44.580 45.100 0.059 0.000 0.835 36 G HN 0.318 nan 8.290 nan 0.000 0.543 37 N N 0.070 118.841 118.700 0.118 0.000 2.459 37 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 37 N C 0.591 176.034 175.510 -0.112 0.000 1.046 37 N CA 0.601 53.659 53.050 0.014 0.000 0.904 37 N CB 0.034 38.469 38.487 -0.088 0.000 0.964 37 N HN 0.452 nan 8.380 nan 0.000 0.444 38 F N 0.436 120.421 119.950 0.058 0.000 2.664 38 F HA 0.216 4.743 4.527 -0.000 0.000 0.303 38 F C 0.984 176.708 175.800 -0.126 0.000 1.092 38 F CA -0.339 57.666 58.000 0.008 0.000 1.305 38 F CB 0.198 39.253 39.000 0.091 0.000 1.054 38 F HN -0.179 nan 8.300 nan 0.000 0.565 39 R N 2.163 122.637 120.500 -0.043 0.000 3.268 39 R HA 0.283 4.622 4.340 -0.001 0.000 0.217 39 R C -1.068 175.003 176.300 -0.381 0.000 1.568 39 R CA 0.053 56.036 56.100 -0.195 0.000 1.322 39 R CB -0.580 29.661 30.300 -0.099 0.000 1.280 39 R HN 0.239 nan 8.270 nan 0.000 0.667 40 L N 4.134 125.089 121.223 -0.447 0.000 2.295 40 L HA 0.416 4.756 4.340 -0.001 0.000 0.285 40 L C -0.621 176.010 176.870 -0.397 0.000 1.035 40 L CA -0.847 53.711 54.840 -0.469 0.000 0.806 40 L CB 1.340 42.882 42.059 -0.862 0.000 1.214 40 L HN 0.381 nan 8.230 nan 0.000 0.426 41 F N 3.701 123.617 119.950 -0.057 0.000 2.335 41 F HA 0.255 4.782 4.527 -0.000 0.000 0.365 41 F C 0.295 176.111 175.800 0.027 0.000 1.122 41 F CA -0.621 57.308 58.000 -0.119 0.000 1.151 41 F CB 1.000 39.623 39.000 -0.628 0.000 1.282 41 F HN 0.275 nan 8.300 nan 0.000 0.513 42 L N 3.551 124.955 121.223 0.302 0.000 2.485 42 L HA 0.107 4.446 4.340 -0.001 0.000 0.275 42 L C 0.718 177.564 176.870 -0.040 0.000 1.207 42 L CA 0.831 55.658 54.840 -0.022 0.000 0.855 42 L CB 0.562 42.526 42.059 -0.159 0.000 1.114 42 L HN 0.689 nan 8.230 nan 0.000 0.485 43 E N 2.000 122.100 120.200 -0.166 0.000 2.399 43 E HA 0.134 4.484 4.350 -0.001 0.000 0.206 43 E C -0.675 175.838 176.600 -0.144 0.000 0.812 43 E CA 0.124 56.457 56.400 -0.112 0.000 1.138 43 E CB 0.602 30.300 29.700 -0.004 0.000 1.140 43 E HN 0.754 nan 8.360 nan 0.000 0.536 44 Q N 0.162 119.868 119.800 -0.157 0.000 2.647 44 Q HA 0.477 4.817 4.340 -0.001 0.000 0.283 44 Q C -1.486 174.462 176.000 -0.087 0.000 0.943 44 Q CA -0.631 55.132 55.803 -0.066 0.000 0.813 44 Q CB 1.320 30.038 28.738 -0.032 0.000 1.477 44 Q HN -0.042 nan 8.270 nan 0.000 0.393 45 I N 1.299 121.891 120.570 0.037 0.000 2.436 45 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 45 I C -1.236 174.902 176.117 0.034 0.000 1.010 45 I CA -0.792 60.502 61.300 -0.009 0.000 1.098 45 I CB 1.771 39.777 38.000 0.010 0.000 1.266 45 I HN 0.656 nan 8.210 nan 0.000 0.434 46 H N 5.030 124.070 119.070 -0.050 0.000 2.551 46 H HA 0.439 4.994 4.556 -0.000 0.000 0.321 46 H C -0.908 174.410 175.328 -0.018 0.000 1.028 46 H CA -0.290 55.742 56.048 -0.027 0.000 1.215 46 H CB 1.393 31.138 29.762 -0.029 0.000 1.414 46 H HN 0.234 nan 8.280 nan 0.000 0.480 47 V N 7.221 127.024 119.914 -0.185 0.000 2.455 47 V HA 0.158 4.278 4.120 -0.001 0.000 0.273 47 V C 0.295 176.374 176.094 -0.024 0.000 1.045 47 V CA -0.162 62.093 62.300 -0.075 0.000 0.976 47 V CB 0.284 32.056 31.823 -0.085 0.000 0.993 47 V HN 0.624 nan 8.190 nan 0.000 0.475 48 L N 2.618 123.869 121.223 0.046 0.000 2.341 48 L HA 0.479 4.819 4.340 -0.001 0.000 0.267 48 L C 1.608 178.518 176.870 0.066 0.000 1.022 48 L CA -0.649 54.231 54.840 0.067 0.000 0.844 48 L CB 1.292 43.405 42.059 0.090 0.000 1.436 48 L HN 0.579 nan 8.230 nan 0.000 0.483 49 E N 0.386 120.621 120.200 0.058 0.000 2.033 49 E HA -0.184 4.165 4.350 -0.001 0.000 0.199 49 E C 0.426 177.068 176.600 0.071 0.000 1.011 49 E CA 1.751 58.182 56.400 0.052 0.000 0.815 49 E CB 0.259 29.983 29.700 0.041 0.000 0.755 49 E HN 0.392 nan 8.360 nan 0.000 0.451 50 K N -0.135 120.315 120.400 0.082 0.000 2.792 50 K HA 0.172 4.491 4.320 -0.001 0.000 0.207 50 K C -0.706 175.982 176.600 0.147 0.000 1.103 50 K CA -0.013 56.329 56.287 0.092 0.000 1.048 50 K CB 1.472 34.002 32.500 0.050 0.000 0.777 50 K HN 0.062 nan 8.250 nan 0.000 0.468 51 S N -0.346 115.467 115.700 0.188 0.000 2.672 51 S HA 0.613 5.082 4.470 -0.001 0.000 0.271 51 S C -1.318 173.374 174.600 0.154 0.000 1.171 51 S CA -1.032 57.300 58.200 0.220 0.000 0.817 51 S CB 1.430 64.716 63.200 0.143 0.000 1.150 51 S HN 0.084 nan 8.310 nan 0.000 0.478 52 L N 1.081 122.351 121.223 0.078 0.000 2.410 52 L HA 0.672 5.011 4.340 -0.001 0.000 0.270 52 L C -1.275 175.609 176.870 0.024 0.000 0.983 52 L CA -1.036 53.795 54.840 -0.015 0.000 0.822 52 L CB 2.189 44.139 42.059 -0.183 0.000 1.285 52 L HN 0.575 nan 8.230 nan 0.000 0.409 53 V N 4.534 124.469 119.914 0.036 0.000 2.370 53 V HA 0.394 4.513 4.120 -0.001 0.000 0.279 53 V C 0.052 176.121 176.094 -0.043 0.000 1.029 53 V CA -0.326 61.990 62.300 0.027 0.000 0.870 53 V CB 1.550 33.402 31.823 0.049 0.000 0.984 53 V HN 0.479 nan 8.190 nan 0.000 0.451 54 L N 6.055 127.223 121.223 -0.091 0.000 2.282 54 L HA 0.582 4.922 4.340 -0.001 0.000 0.288 54 L C 0.024 176.694 176.870 -0.333 0.000 1.033 54 L CA -0.536 54.122 54.840 -0.303 0.000 0.807 54 L CB 1.213 43.076 42.059 -0.327 0.000 1.209 54 L HN 0.508 nan 8.230 nan 0.000 0.423 55 K N 4.253 124.386 120.400 -0.445 0.000 2.358 55 K HA 0.646 4.966 4.320 -0.001 0.000 0.260 55 K C -1.275 175.098 176.600 -0.378 0.000 0.956 55 K CA -0.389 55.745 56.287 -0.255 0.000 0.834 55 K CB 1.736 34.165 32.500 -0.117 0.000 1.102 55 K HN 0.225 nan 8.250 nan 0.000 0.431 56 F N 1.026 120.950 119.950 -0.044 0.000 2.679 56 F HA 0.430 4.957 4.527 -0.001 0.000 0.341 56 F C 0.564 176.403 175.800 0.064 0.000 1.095 56 F CA -0.880 57.093 58.000 -0.045 0.000 1.004 56 F CB 1.458 40.379 39.000 -0.132 0.000 1.388 56 F HN 0.490 nan 8.300 nan 0.000 0.505 57 H N -1.725 117.550 119.070 0.341 0.000 2.895 57 H HA 0.694 5.250 4.556 -0.000 0.000 0.373 57 H C -1.645 173.864 175.328 0.303 0.000 1.174 57 H CA -0.905 55.284 56.048 0.235 0.000 1.144 57 H CB 1.743 31.601 29.762 0.159 0.000 1.793 57 H HN 0.639 nan 8.280 nan 0.000 0.551 58 T N -0.305 114.481 114.554 0.387 0.000 2.940 58 T HA 0.610 4.959 4.350 -0.001 0.000 0.288 58 T C -0.462 174.446 174.700 0.346 0.000 1.045 58 T CA -0.835 61.467 62.100 0.336 0.000 1.018 58 T CB 1.798 70.766 68.868 0.165 0.000 1.151 58 T HN 0.417 nan 8.240 nan 0.000 0.529 59 V N 1.845 121.941 119.914 0.305 0.000 2.588 59 V HA 0.801 4.920 4.120 -0.001 0.000 0.304 59 V C -0.909 175.265 176.094 0.133 0.000 1.042 59 V CA -1.100 61.314 62.300 0.190 0.000 0.877 59 V CB 1.648 33.571 31.823 0.166 0.000 0.996 59 V HN 1.128 nan 8.190 nan 0.000 0.425 60 R N 1.195 121.746 120.500 0.085 0.000 2.538 60 R HA 0.666 5.006 4.340 -0.001 0.000 0.292 60 R C -0.686 175.639 176.300 0.042 0.000 1.008 60 R CA -0.856 55.282 56.100 0.063 0.000 0.896 60 R CB 0.160 30.493 30.300 0.055 0.000 1.187 60 R HN 0.572 nan 8.270 nan 0.000 0.440 61 D N 2.473 122.895 120.400 0.037 0.000 2.692 61 D HA -0.223 4.416 4.640 -0.001 0.000 0.233 61 D C -0.642 175.669 176.300 0.018 0.000 1.172 61 D CA 1.768 55.783 54.000 0.025 0.000 0.636 61 D CB -0.644 40.167 40.800 0.020 0.000 1.028 61 D HN 0.935 nan 8.370 nan 0.000 0.419 62 E N -1.921 118.290 120.200 0.019 0.000 2.971 62 E HA -0.307 4.042 4.350 -0.001 0.000 0.278 62 E C 0.135 176.730 176.600 -0.008 0.000 1.009 62 E CA 1.101 57.502 56.400 0.003 0.000 0.862 62 E CB -0.704 28.994 29.700 -0.003 0.000 1.436 62 E HN 0.698 nan 8.360 nan 0.000 0.434 63 E N 0.129 120.331 120.200 0.004 0.000 2.199 63 E HA 0.367 4.717 4.350 -0.001 0.000 0.265 63 E C -0.905 175.699 176.600 0.006 0.000 0.882 63 E CA -0.754 55.644 56.400 -0.004 0.000 0.759 63 E CB 1.260 30.963 29.700 0.005 0.000 1.148 63 E HN 0.164 nan 8.360 nan 0.000 0.412 64 c N 3.176 121.759 118.600 -0.029 0.000 2.452 64 c HA 0.634 5.204 4.570 -0.001 0.000 0.379 64 c C -0.152 173.947 174.090 0.015 0.000 1.275 64 c CA -0.397 55.917 56.329 -0.026 0.000 2.056 64 c CB -0.001 42.385 42.510 -0.206 0.000 2.506 64 c HN 0.706 nan 8.230 nan 0.000 0.560 65 S N 2.695 118.445 115.700 0.084 0.000 2.547 65 S HA 0.529 4.998 4.470 -0.001 0.000 0.281 65 S C -1.068 173.612 174.600 0.133 0.000 1.118 65 S CA -0.679 57.570 58.200 0.082 0.000 0.947 65 S CB 1.176 64.420 63.200 0.072 0.000 1.053 65 S HN 0.690 nan 8.310 nan 0.000 0.482 66 E N 1.590 121.854 120.200 0.108 0.000 2.371 66 E HA 0.619 4.968 4.350 -0.001 0.000 0.257 66 E C -0.196 176.477 176.600 0.121 0.000 1.134 66 E CA -0.402 56.077 56.400 0.132 0.000 0.919 66 E CB 1.197 30.950 29.700 0.088 0.000 1.025 66 E HN 0.839 nan 8.360 nan 0.000 0.438 67 L N -2.372 118.933 121.223 0.137 0.000 2.643 67 L HA 0.523 4.862 4.340 -0.001 0.000 0.257 67 L C -0.972 175.985 176.870 0.146 0.000 0.922 67 L CA -0.588 54.322 54.840 0.117 0.000 0.909 67 L CB 1.970 44.081 42.059 0.087 0.000 1.424 67 L HN 0.190 nan 8.230 nan 0.000 0.422 68 S N 3.243 119.005 115.700 0.105 0.000 2.600 68 S HA 0.918 5.387 4.470 -0.001 0.000 0.300 68 S C -0.638 174.020 174.600 0.096 0.000 1.087 68 S CA -0.769 57.486 58.200 0.091 0.000 0.965 68 S CB 1.876 65.103 63.200 0.045 0.000 1.089 68 S HN 0.715 nan 8.310 nan 0.000 0.496 69 M N 1.576 121.235 119.600 0.098 0.000 2.569 69 M HA 0.487 4.967 4.480 -0.001 0.000 0.279 69 M C -1.750 174.604 176.300 0.091 0.000 1.253 69 M CA -0.704 54.658 55.300 0.102 0.000 0.867 69 M CB 2.362 35.036 32.600 0.123 0.000 1.727 69 M HN 0.316 nan 8.290 nan 0.000 0.467 70 V N 1.684 121.661 119.914 0.104 0.000 2.378 70 V HA 0.728 4.848 4.120 -0.001 0.000 0.288 70 V C -0.436 175.742 176.094 0.139 0.000 1.016 70 V CA -0.720 61.642 62.300 0.103 0.000 0.840 70 V CB 1.416 33.294 31.823 0.092 0.000 0.994 70 V HN 0.884 nan 8.190 nan 0.000 0.431 71 A N 4.056 126.972 122.820 0.159 0.000 2.276 71 A HA 0.697 5.016 4.320 -0.001 0.000 0.316 71 A C -0.431 177.304 177.584 0.251 0.000 1.229 71 A CA -0.608 51.559 52.037 0.216 0.000 0.851 71 A CB 0.416 19.602 19.000 0.310 0.000 1.165 71 A HN 0.752 nan 8.150 nan 0.000 0.513 72 D N 2.006 122.534 120.400 0.213 0.000 2.181 72 D HA 0.234 4.874 4.640 -0.001 0.000 0.248 72 D C -0.299 176.042 176.300 0.069 0.000 1.020 72 D CA -0.237 53.867 54.000 0.174 0.000 0.891 72 D CB 1.373 42.234 40.800 0.101 0.000 1.187 72 D HN 0.448 nan 8.370 nan 0.000 0.443 73 K N 0.742 121.104 120.400 -0.064 0.000 2.436 73 K HA 0.123 4.443 4.320 -0.001 0.000 0.275 73 K C 0.872 177.333 176.600 -0.233 0.000 0.999 73 K CA 0.090 56.125 56.287 -0.421 0.000 0.980 73 K CB 0.643 32.956 32.500 -0.312 0.000 0.919 73 K HN 0.502 nan 8.250 nan 0.000 0.484 74 T N -1.188 113.204 114.554 -0.271 0.000 2.920 74 T HA 0.144 4.494 4.350 -0.001 0.000 0.292 74 T C 1.006 175.634 174.700 -0.121 0.000 1.093 74 T CA -0.645 61.378 62.100 -0.129 0.000 0.944 74 T CB 0.599 69.408 68.868 -0.098 0.000 1.605 74 T HN 0.549 nan 8.240 nan 0.000 0.590 75 E N 0.117 120.273 120.200 -0.072 0.000 2.482 75 E HA 0.072 4.422 4.350 -0.001 0.000 0.196 75 E C -0.064 176.495 176.600 -0.068 0.000 1.047 75 E CA 0.355 56.719 56.400 -0.060 0.000 0.869 75 E CB 0.099 29.779 29.700 -0.033 0.000 0.836 75 E HN 0.426 nan 8.360 nan 0.000 0.520 76 K N 0.798 121.144 120.400 -0.090 0.000 2.183 76 K HA 0.447 4.767 4.320 -0.001 0.000 0.274 76 K C -0.515 176.011 176.600 -0.124 0.000 1.009 76 K CA -0.574 55.662 56.287 -0.085 0.000 0.888 76 K CB 1.776 34.231 32.500 -0.076 0.000 1.078 76 K HN -0.088 nan 8.250 nan 0.000 0.459 77 A N 1.733 124.500 122.820 -0.089 0.000 2.477 77 A HA 0.425 4.745 4.320 -0.001 0.000 0.246 77 A C 1.293 178.812 177.584 -0.108 0.000 1.078 77 A CA 0.750 52.736 52.037 -0.085 0.000 0.770 77 A CB -0.570 18.414 19.000 -0.026 0.000 1.011 77 A HN 0.975 nan 8.150 nan 0.000 0.494 78 G N 0.921 109.642 108.800 -0.132 0.000 2.199 78 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.254 78 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.254 78 G C 0.144 174.941 174.900 -0.172 0.000 0.982 78 G CA 0.612 45.630 45.100 -0.137 0.000 0.632 78 G HN 1.097 nan 8.290 nan 0.000 0.529 79 E N -0.218 119.797 120.200 -0.308 0.000 2.179 79 E HA 0.690 5.040 4.350 -0.001 0.000 0.275 79 E C -0.863 175.360 176.600 -0.628 0.000 0.945 79 E CA -0.972 55.230 56.400 -0.330 0.000 0.792 79 E CB 0.917 30.493 29.700 -0.206 0.000 1.125 79 E HN 0.240 nan 8.360 nan 0.000 0.397 80 Y N 0.708 120.651 120.300 -0.595 0.000 2.570 80 Y HA 0.416 4.965 4.550 -0.000 0.000 0.345 80 Y C 0.036 175.608 175.900 -0.547 0.000 1.014 80 Y CA -0.718 57.014 58.100 -0.614 0.000 1.063 80 Y CB 2.278 40.192 38.460 -0.911 0.000 1.272 80 Y HN 0.529 nan 8.280 nan 0.000 0.477 81 S N 0.661 116.284 115.700 -0.130 0.000 2.570 81 S HA 0.883 5.353 4.470 -0.001 0.000 0.286 81 S C -1.584 173.033 174.600 0.028 0.000 1.099 81 S CA -0.723 57.403 58.200 -0.123 0.000 0.913 81 S CB 1.853 65.031 63.200 -0.037 0.000 1.085 81 S HN 0.858 nan 8.310 nan 0.000 0.480 82 V N 1.258 121.174 119.914 0.004 0.000 2.924 82 V HA 0.596 4.716 4.120 -0.001 0.000 0.300 82 V C -1.009 175.168 176.094 0.137 0.000 1.227 82 V CA -0.263 62.115 62.300 0.129 0.000 0.954 82 V CB 2.167 34.113 31.823 0.204 0.000 1.055 82 V HN 1.120 nan 8.190 nan 0.000 0.429 83 T N 6.689 121.365 114.554 0.203 0.000 2.749 83 T HA 0.597 4.947 4.350 -0.001 0.000 0.295 83 T C -1.291 173.556 174.700 0.245 0.000 0.936 83 T CA 0.290 62.526 62.100 0.227 0.000 1.060 83 T CB 0.193 69.186 68.868 0.208 0.000 0.904 83 T HN 0.887 nan 8.240 nan 0.000 0.500 84 Y N 3.175 123.518 120.300 0.070 0.000 2.246 84 Y HA 0.267 4.816 4.550 -0.001 0.000 0.315 84 Y C -0.469 175.453 175.900 0.036 0.000 1.251 84 Y CA -1.071 57.028 58.100 -0.002 0.000 1.212 84 Y CB 0.665 39.071 38.460 -0.090 0.000 1.277 84 Y HN 0.682 nan 8.280 nan 0.000 0.398 85 D N 3.993 124.077 120.400 -0.527 0.000 2.697 85 D HA 0.069 4.709 4.640 -0.001 0.000 0.235 85 D C 0.312 176.652 176.300 0.067 0.000 1.167 85 D CA 2.985 56.815 54.000 -0.284 0.000 0.656 85 D CB -0.941 39.597 40.800 -0.435 0.000 1.025 85 D HN 1.696 nan 8.370 nan 0.000 0.419 86 G N -0.702 108.144 108.800 0.078 0.000 2.409 86 G HA2 0.094 4.053 3.960 -0.001 0.000 0.421 86 G HA3 0.094 4.053 3.960 -0.001 0.000 0.421 86 G C -0.896 174.137 174.900 0.221 0.000 1.259 86 G CA -0.464 44.727 45.100 0.152 0.000 1.011 86 G HN 0.667 nan 8.290 nan 0.000 0.497 87 F N 2.448 122.435 119.950 0.062 0.000 2.420 87 F HA 0.708 5.235 4.527 -0.001 0.000 0.342 87 F C -0.023 175.814 175.800 0.060 0.000 1.113 87 F CA -1.161 56.877 58.000 0.063 0.000 1.059 87 F CB 1.080 40.101 39.000 0.034 0.000 1.128 87 F HN 0.511 nan 8.300 nan 0.000 0.475 88 N N 3.268 121.629 118.700 -0.564 0.000 2.269 88 N HA 0.429 5.169 4.740 -0.001 0.000 0.304 88 N C -1.255 173.894 175.510 -0.602 0.000 1.072 88 N CA -0.518 52.273 53.050 -0.433 0.000 0.802 88 N CB 2.226 40.690 38.487 -0.038 0.000 1.348 88 N HN 0.646 nan 8.380 nan 0.000 0.484 89 T N -1.430 112.905 114.554 -0.366 0.000 2.876 89 T HA 0.801 5.150 4.350 -0.001 0.000 0.289 89 T C -0.633 174.066 174.700 -0.002 0.000 1.014 89 T CA -0.771 61.183 62.100 -0.244 0.000 0.986 89 T CB 1.013 69.758 68.868 -0.206 0.000 1.021 89 T HN 0.453 nan 8.240 nan 0.000 0.458 90 F N -0.769 119.157 119.950 -0.042 0.000 2.668 90 F HA 0.850 5.377 4.527 -0.001 0.000 0.309 90 F C -0.525 175.315 175.800 0.066 0.000 1.117 90 F CA -0.966 57.032 58.000 -0.004 0.000 0.951 90 F CB 1.432 40.419 39.000 -0.022 0.000 1.323 90 F HN 0.909 nan 8.300 nan 0.000 0.451 91 T N -0.884 113.851 114.554 0.302 0.000 2.831 91 T HA 0.751 5.101 4.350 -0.001 0.000 0.287 91 T C -1.010 173.829 174.700 0.232 0.000 1.070 91 T CA -0.868 61.337 62.100 0.175 0.000 1.010 91 T CB 2.006 70.908 68.868 0.057 0.000 1.264 91 T HN 0.736 nan 8.240 nan 0.000 0.532 92 I N 2.428 123.038 120.570 0.065 0.000 2.502 92 I HA 0.296 4.466 4.170 -0.001 0.000 0.276 92 I C -1.674 174.422 176.117 -0.035 0.000 1.057 92 I CA -2.552 58.763 61.300 0.025 0.000 1.163 92 I CB 2.201 40.179 38.000 -0.037 0.000 1.288 92 I HN 0.517 nan 8.210 nan 0.000 0.479 93 P HA -0.124 nan 4.420 nan 0.000 0.222 93 P C 0.259 177.588 177.300 0.048 0.000 1.147 93 P CA 1.168 64.288 63.100 0.032 0.000 0.790 93 P CB 0.381 32.126 31.700 0.075 0.000 0.780 94 K N -1.234 119.220 120.400 0.090 0.000 2.571 94 K HA 0.517 4.837 4.320 -0.001 0.000 0.252 94 K C -1.551 175.117 176.600 0.113 0.000 0.956 94 K CA -0.405 55.963 56.287 0.136 0.000 0.822 94 K CB 1.438 34.097 32.500 0.266 0.000 1.286 94 K HN -0.207 nan 8.250 nan 0.000 0.439 95 T N 1.108 115.577 114.554 -0.141 0.000 2.868 95 T HA 0.394 4.744 4.350 -0.001 0.000 0.306 95 T C -1.187 173.043 174.700 -0.783 0.000 1.224 95 T CA -0.447 61.342 62.100 -0.519 0.000 1.012 95 T CB 0.925 69.585 68.868 -0.346 0.000 1.221 95 T HN 0.660 nan 8.240 nan 0.000 0.499 96 D N 1.315 121.097 120.400 -1.030 0.000 2.479 96 D HA 0.124 4.763 4.640 -0.001 0.000 0.218 96 D C 0.612 176.771 176.300 -0.236 0.000 1.177 96 D CA -0.180 53.470 54.000 -0.584 0.000 0.830 96 D CB -0.282 40.276 40.800 -0.403 0.000 1.014 96 D HN 0.635 nan 8.370 nan 0.000 0.503 97 Y N 0.482 120.748 120.300 -0.057 0.000 2.818 97 Y HA -0.353 4.197 4.550 -0.001 0.000 0.487 97 Y C 1.371 177.313 175.900 0.069 0.000 1.146 97 Y CA 1.641 59.798 58.100 0.095 0.000 2.839 97 Y CB -1.682 36.792 38.460 0.024 0.000 0.893 97 Y HN 0.162 nan 8.280 nan 0.000 0.545 98 D N -0.369 120.121 120.400 0.150 0.000 2.289 98 D HA 0.027 4.666 4.640 -0.001 0.000 0.207 98 D C 1.483 177.796 176.300 0.021 0.000 0.966 98 D CA 1.155 55.181 54.000 0.043 0.000 0.868 98 D CB -0.049 40.781 40.800 0.051 0.000 0.943 98 D HN 0.598 nan 8.370 nan 0.000 0.514 99 N N -0.797 117.958 118.700 0.091 0.000 2.663 99 N HA 0.072 4.811 4.740 -0.001 0.000 0.250 99 N C 0.181 175.932 175.510 0.403 0.000 1.043 99 N CA 0.154 53.323 53.050 0.197 0.000 0.929 99 N CB 1.372 40.032 38.487 0.288 0.000 1.665 99 N HN 0.144 nan 8.380 nan 0.000 0.484 100 F N 0.127 120.285 119.950 0.347 0.000 2.640 100 F HA 0.784 5.311 4.527 -0.001 0.000 0.324 100 F C -1.259 174.689 175.800 0.247 0.000 1.077 100 F CA -1.155 57.059 58.000 0.356 0.000 0.965 100 F CB 1.537 40.627 39.000 0.150 0.000 1.351 100 F HN -0.213 nan 8.300 nan 0.000 0.487 101 L N 2.578 123.918 121.223 0.196 0.000 2.505 101 L HA 0.592 4.931 4.340 -0.001 0.000 0.266 101 L C -1.847 175.108 176.870 0.141 0.000 0.954 101 L CA -0.636 54.141 54.840 -0.105 0.000 0.852 101 L CB 2.054 43.629 42.059 -0.807 0.000 1.282 101 L HN 0.849 nan 8.230 nan 0.000 0.403 102 M N 4.724 124.452 119.600 0.214 0.000 2.243 102 M HA 0.689 5.169 4.480 -0.001 0.000 0.324 102 M C -0.430 175.998 176.300 0.213 0.000 1.031 102 M CA -0.395 55.059 55.300 0.258 0.000 0.949 102 M CB 1.955 34.786 32.600 0.384 0.000 1.615 102 M HN 0.658 nan 8.290 nan 0.000 0.430 103 A N 2.143 125.107 122.820 0.240 0.000 2.355 103 A HA 0.664 4.983 4.320 -0.001 0.000 0.324 103 A C -1.482 176.218 177.584 0.192 0.000 1.117 103 A CA -0.559 51.587 52.037 0.182 0.000 0.785 103 A CB 1.029 20.070 19.000 0.068 0.000 1.254 103 A HN 0.891 nan 8.150 nan 0.000 0.453 104 H N 2.429 121.536 119.070 0.061 0.000 2.589 104 H HA 0.624 5.180 4.556 -0.000 0.000 0.335 104 H C -2.008 173.340 175.328 0.033 0.000 1.019 104 H CA -0.346 55.679 56.048 -0.038 0.000 1.213 104 H CB 1.294 30.942 29.762 -0.190 0.000 1.472 104 H HN 0.674 nan 8.280 nan 0.000 0.508 105 L N 6.149 127.113 121.223 -0.432 0.000 2.354 105 L HA 0.459 4.799 4.340 -0.001 0.000 0.269 105 L C -1.445 175.150 176.870 -0.458 0.000 1.005 105 L CA -0.857 53.830 54.840 -0.255 0.000 0.819 105 L CB 1.546 43.540 42.059 -0.108 0.000 1.311 105 L HN 0.520 nan 8.230 nan 0.000 0.423 106 I N 4.408 124.798 120.570 -0.300 0.000 2.362 106 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 106 I C -0.440 175.447 176.117 -0.383 0.000 0.994 106 I CA -0.328 60.776 61.300 -0.328 0.000 1.158 106 I CB 1.250 39.158 38.000 -0.154 0.000 1.315 106 I HN 0.662 nan 8.210 nan 0.000 0.451 107 N N 6.209 124.513 118.700 -0.660 0.000 2.405 107 N HA 0.348 5.088 4.740 -0.001 0.000 0.299 107 N C -0.981 174.313 175.510 -0.360 0.000 1.075 107 N CA -0.215 52.474 53.050 -0.601 0.000 0.884 107 N CB 1.976 39.772 38.487 -1.151 0.000 1.194 107 N HN 0.534 nan 8.380 nan 0.000 0.491 108 E N 1.996 122.140 120.200 -0.093 0.000 2.241 108 E HA 0.289 4.638 4.350 -0.001 0.000 0.263 108 E C -1.130 175.524 176.600 0.090 0.000 0.882 108 E CA -0.658 55.759 56.400 0.028 0.000 0.769 108 E CB 2.427 32.203 29.700 0.128 0.000 1.185 108 E HN 0.416 nan 8.360 nan 0.000 0.415 109 K N 2.904 123.355 120.400 0.085 0.000 2.535 109 K HA 0.138 4.458 4.320 -0.001 0.000 0.251 109 K C -1.159 175.486 176.600 0.075 0.000 0.942 109 K CA -0.466 55.880 56.287 0.098 0.000 0.798 109 K CB 1.084 33.663 32.500 0.131 0.000 1.267 109 K HN 0.426 nan 8.250 nan 0.000 0.434 110 D N 2.983 123.418 120.400 0.058 0.000 2.751 110 D HA -0.194 4.445 4.640 -0.001 0.000 0.233 110 D C 0.620 176.943 176.300 0.038 0.000 1.149 110 D CA 1.940 55.965 54.000 0.042 0.000 0.682 110 D CB -1.094 39.730 40.800 0.041 0.000 1.068 110 D HN 1.110 nan 8.370 nan 0.000 0.429 111 G N -0.611 108.212 108.800 0.038 0.000 2.179 111 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 111 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 111 G C 0.262 175.184 174.900 0.036 0.000 0.977 111 G CA 0.891 46.010 45.100 0.032 0.000 0.641 111 G HN 0.527 nan 8.290 nan 0.000 0.533 112 E N -0.985 119.245 120.200 0.048 0.000 2.405 112 E HA 0.762 5.112 4.350 -0.001 0.000 0.249 112 E C -0.214 176.419 176.600 0.055 0.000 1.028 112 E CA -0.222 56.211 56.400 0.055 0.000 0.897 112 E CB 1.820 31.562 29.700 0.070 0.000 1.262 112 E HN 0.129 nan 8.360 nan 0.000 0.442 113 T N -0.134 114.459 114.554 0.066 0.000 2.802 113 T HA 0.595 4.944 4.350 -0.001 0.000 0.311 113 T C -2.061 172.693 174.700 0.091 0.000 1.405 113 T CA -0.692 61.416 62.100 0.013 0.000 1.016 113 T CB 0.805 69.665 68.868 -0.015 0.000 1.352 113 T HN 0.461 nan 8.240 nan 0.000 0.498 114 F N 0.074 119.969 119.950 -0.092 0.000 2.719 114 F HA 0.698 5.225 4.527 -0.001 0.000 0.309 114 F C -1.534 174.173 175.800 -0.155 0.000 1.138 114 F CA -1.115 56.813 58.000 -0.120 0.000 0.943 114 F CB 1.118 40.023 39.000 -0.158 0.000 1.304 114 F HN 0.532 nan 8.300 nan 0.000 0.445 115 Q N 2.899 122.731 119.800 0.053 0.000 2.235 115 Q HA 0.699 5.039 4.340 -0.001 0.000 0.256 115 Q C -1.643 174.359 176.000 0.004 0.000 0.951 115 Q CA -1.213 54.521 55.803 -0.114 0.000 0.890 115 Q CB 2.717 31.442 28.738 -0.021 0.000 1.279 115 Q HN 0.688 nan 8.270 nan 0.000 0.444 116 L N 2.685 123.807 121.223 -0.169 0.000 2.431 116 L HA 0.590 4.930 4.340 -0.001 0.000 0.266 116 L C -1.652 175.164 176.870 -0.089 0.000 0.978 116 L CA -0.493 54.328 54.840 -0.032 0.000 0.822 116 L CB 1.947 44.021 42.059 0.026 0.000 1.310 116 L HN 0.784 nan 8.230 nan 0.000 0.409 117 M N 3.534 123.154 119.600 0.034 0.000 2.464 117 M HA 0.678 5.158 4.480 -0.001 0.000 0.308 117 M C 0.031 176.503 176.300 0.287 0.000 1.127 117 M CA -0.627 54.757 55.300 0.140 0.000 0.913 117 M CB 2.332 34.981 32.600 0.082 0.000 1.689 117 M HN 0.781 nan 8.290 nan 0.000 0.445 118 G N 1.989 110.943 108.800 0.255 0.000 2.591 118 G HA2 0.691 4.651 3.960 -0.001 0.000 0.306 118 G HA3 0.691 4.651 3.960 -0.001 0.000 0.306 118 G C -2.313 172.237 174.900 -0.583 0.000 1.334 118 G CA -0.483 44.526 45.100 -0.152 0.000 0.981 118 G HN 0.553 nan 8.290 nan 0.000 0.491 119 L N 1.709 122.186 121.223 -1.243 0.000 2.305 119 L HA 0.754 5.094 4.340 -0.001 0.000 0.284 119 L C -1.564 174.730 176.870 -0.961 0.000 1.013 119 L CA -1.231 52.920 54.840 -1.149 0.000 0.819 119 L CB 0.675 41.815 42.059 -1.533 0.000 1.227 119 L HN 0.491 nan 8.230 nan 0.000 0.417 120 Y N 3.036 123.256 120.300 -0.133 0.000 2.485 120 Y HA 0.829 5.378 4.550 -0.001 0.000 0.345 120 Y C 0.685 176.778 175.900 0.321 0.000 0.998 120 Y CA -0.631 57.495 58.100 0.043 0.000 1.059 120 Y CB 2.346 40.736 38.460 -0.117 0.000 1.234 120 Y HN 0.694 nan 8.280 nan 0.000 0.461 121 G N 1.284 110.437 108.800 0.588 0.000 2.519 121 G HA2 0.393 4.353 3.960 -0.001 0.000 0.307 121 G HA3 0.393 4.353 3.960 -0.001 0.000 0.307 121 G C 0.047 175.235 174.900 0.480 0.000 1.266 121 G CA -0.841 44.599 45.100 0.566 0.000 0.970 121 G HN 0.473 nan 8.290 nan 0.000 0.481 122 R N -0.023 120.550 120.500 0.122 0.000 2.120 122 R HA 0.027 4.366 4.340 -0.001 0.000 0.234 122 R C 0.827 177.184 176.300 0.094 0.000 1.123 122 R CA 0.891 56.877 56.100 -0.190 0.000 0.975 122 R CB -0.082 30.033 30.300 -0.308 0.000 0.866 122 R HN 0.683 nan 8.270 nan 0.000 0.446 123 E N -0.559 119.709 120.200 0.115 0.000 2.254 123 E HA 0.186 4.535 4.350 -0.001 0.000 0.258 123 E C -1.983 174.557 176.600 -0.099 0.000 1.033 123 E CA -2.043 54.367 56.400 0.016 0.000 0.893 123 E CB 0.816 30.508 29.700 -0.013 0.000 1.204 123 E HN -0.188 nan 8.360 nan 0.000 0.425 124 P HA -0.017 nan 4.420 nan 0.000 0.239 124 P C -0.651 176.594 177.300 -0.091 0.000 1.184 124 P CA 1.134 64.002 63.100 -0.387 0.000 0.760 124 P CB 0.298 31.775 31.700 -0.371 0.000 0.884 125 D N -2.138 118.241 120.400 -0.035 0.000 2.643 125 D HA 0.490 5.129 4.640 -0.001 0.000 0.283 125 D C -1.293 175.026 176.300 0.032 0.000 1.242 125 D CA -0.515 53.487 54.000 0.005 0.000 0.863 125 D CB 1.065 41.861 40.800 -0.007 0.000 1.382 125 D HN -0.254 nan 8.370 nan 0.000 0.444 126 L N 0.223 121.463 121.223 0.029 0.000 2.341 126 L HA 0.506 4.846 4.340 -0.001 0.000 0.254 126 L C 0.144 177.027 176.870 0.021 0.000 1.040 126 L CA -0.968 53.898 54.840 0.043 0.000 0.837 126 L CB 2.028 44.115 42.059 0.046 0.000 1.425 126 L HN 0.525 nan 8.230 nan 0.000 0.414 127 S N -0.990 114.724 115.700 0.024 0.000 2.593 127 S HA 0.064 4.534 4.470 -0.001 0.000 0.269 127 S C 1.100 175.699 174.600 -0.002 0.000 1.334 127 S CA -0.040 58.168 58.200 0.013 0.000 1.015 127 S CB 1.328 64.540 63.200 0.019 0.000 0.912 127 S HN 0.734 nan 8.310 nan 0.000 0.541 128 S N 0.679 116.379 115.700 0.000 0.000 2.419 128 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 128 S C 1.037 175.632 174.600 -0.009 0.000 1.016 128 S CA 1.179 59.378 58.200 -0.002 0.000 0.974 128 S CB -0.723 62.478 63.200 0.003 0.000 0.786 128 S HN 0.762 nan 8.310 nan 0.000 0.492 129 D N 1.816 122.209 120.400 -0.012 0.000 2.117 129 D HA -0.006 4.634 4.640 -0.001 0.000 0.197 129 D C 1.911 178.177 176.300 -0.057 0.000 0.987 129 D CA 0.854 54.841 54.000 -0.022 0.000 0.829 129 D CB -0.265 40.527 40.800 -0.013 0.000 0.961 129 D HN 0.326 nan 8.370 nan 0.000 0.460 130 I N 1.058 121.578 120.570 -0.083 0.000 2.315 130 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 130 I C 2.076 178.116 176.117 -0.127 0.000 1.117 130 I CA 0.997 62.181 61.300 -0.192 0.000 1.404 130 I CB -0.672 37.203 38.000 -0.209 0.000 1.071 130 I HN 0.023 nan 8.210 nan 0.000 0.419 131 K N 0.329 120.699 120.400 -0.050 0.000 2.097 131 K HA -0.218 4.102 4.320 -0.001 0.000 0.205 131 K C 2.011 178.648 176.600 0.062 0.000 1.050 131 K CA 1.210 57.505 56.287 0.014 0.000 0.938 131 K CB -0.022 32.486 32.500 0.013 0.000 0.718 131 K HN 0.112 nan 8.250 nan 0.000 0.442 132 E N 1.463 121.672 120.200 0.014 0.000 2.072 132 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 132 E C 1.767 178.367 176.600 -0.000 0.000 0.985 132 E CA 1.335 57.740 56.400 0.009 0.000 0.801 132 E CB 0.076 29.773 29.700 -0.006 0.000 0.750 132 E HN 0.127 nan 8.360 nan 0.000 0.452 133 R N -0.869 119.615 120.500 -0.027 0.000 2.105 133 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 133 R C 2.230 178.534 176.300 0.007 0.000 1.135 133 R CA 1.354 57.427 56.100 -0.044 0.000 0.967 133 R CB -0.498 29.726 30.300 -0.126 0.000 0.861 133 R HN 0.247 nan 8.270 nan 0.000 0.442 134 F N 1.300 121.174 119.950 -0.127 0.000 2.186 134 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 134 F C 2.234 178.010 175.800 -0.041 0.000 1.090 134 F CA 1.028 58.976 58.000 -0.086 0.000 1.307 134 F CB -0.338 38.603 39.000 -0.097 0.000 1.019 134 F HN -0.045 nan 8.300 nan 0.000 0.489 135 A N 0.049 122.844 122.820 -0.042 0.000 1.933 135 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 135 A C 2.140 179.638 177.584 -0.144 0.000 1.175 135 A CA 1.584 53.548 52.037 -0.123 0.000 0.628 135 A CB -0.670 18.316 19.000 -0.024 0.000 0.814 135 A HN 0.476 nan 8.150 nan 0.000 0.444 136 Q N -0.946 118.798 119.800 -0.094 0.000 2.119 136 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 136 Q C 2.082 178.025 176.000 -0.094 0.000 0.972 136 Q CA 1.343 57.100 55.803 -0.078 0.000 0.847 136 Q CB -0.604 28.105 28.738 -0.048 0.000 0.903 136 Q HN 0.604 nan 8.270 nan 0.000 0.433 137 L N 0.201 121.354 121.223 -0.117 0.000 2.093 137 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 137 L C 2.202 179.034 176.870 -0.063 0.000 1.085 137 L CA 1.461 56.259 54.840 -0.070 0.000 0.755 137 L CB -0.551 41.480 42.059 -0.048 0.000 0.904 137 L HN 0.148 nan 8.230 nan 0.000 0.435 138 C N -0.383 118.758 119.300 -0.265 0.000 2.446 138 C HA -0.145 4.315 4.460 -0.001 0.000 0.277 138 C C 2.696 177.645 174.990 -0.069 0.000 1.275 138 C CA 1.001 59.892 59.018 -0.213 0.000 1.727 138 C CB -0.819 26.699 27.740 -0.370 0.000 2.010 138 C HN 0.679 nan 8.230 nan 0.000 0.486 139 E N 1.103 121.248 120.200 -0.092 0.000 2.153 139 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 139 E C 1.785 178.339 176.600 -0.077 0.000 0.988 139 E CA 1.215 57.575 56.400 -0.067 0.000 0.811 139 E CB -0.143 29.517 29.700 -0.066 0.000 0.746 139 E HN 0.666 nan 8.360 nan 0.000 0.466 140 E N -0.679 119.456 120.200 -0.109 0.000 2.409 140 E HA -0.127 4.223 4.350 -0.001 0.000 0.198 140 E C 1.112 177.480 176.600 -0.386 0.000 1.024 140 E CA 0.468 56.739 56.400 -0.216 0.000 0.861 140 E CB 0.034 29.591 29.700 -0.238 0.000 0.788 140 E HN 0.444 nan 8.360 nan 0.000 0.521 141 H N -0.676 118.349 119.070 -0.076 0.000 2.542 141 H HA 0.175 4.731 4.556 -0.000 0.000 0.283 141 H C 1.025 176.342 175.328 -0.019 0.000 1.059 141 H CA 0.587 56.605 56.048 -0.049 0.000 1.162 141 H CB 1.142 30.893 29.762 -0.020 0.000 1.539 141 H HN 0.280 nan 8.280 nan 0.000 0.543 142 G N 1.738 110.549 108.800 0.018 0.000 2.147 142 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 142 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 142 G C 0.112 175.027 174.900 0.025 0.000 1.005 142 G CA 0.065 45.174 45.100 0.015 0.000 0.713 142 G HN 0.352 nan 8.290 nan 0.000 0.515 143 I N 0.983 121.566 120.570 0.022 0.000 2.330 143 I HA 0.372 4.542 4.170 -0.001 0.000 0.289 143 I C 0.995 177.097 176.117 -0.024 0.000 1.001 143 I CA -0.950 60.352 61.300 0.003 0.000 1.193 143 I CB 1.179 39.178 38.000 -0.002 0.000 1.345 143 I HN -0.039 nan 8.210 nan 0.000 0.461 144 L N 6.292 127.505 121.223 -0.018 0.000 2.461 144 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 144 L C 1.682 178.538 176.870 -0.023 0.000 1.197 144 L CA -0.036 54.791 54.840 -0.021 0.000 0.836 144 L CB 0.357 42.408 42.059 -0.014 0.000 1.105 144 L HN 0.626 nan 8.230 nan 0.000 0.477 145 R N 1.038 121.525 120.500 -0.022 0.000 2.127 145 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 145 R C 1.813 178.111 176.300 -0.003 0.000 1.134 145 R CA 1.660 57.751 56.100 -0.014 0.000 0.975 145 R CB -0.130 30.164 30.300 -0.010 0.000 0.865 145 R HN 0.738 nan 8.270 nan 0.000 0.447 146 E N 0.064 120.261 120.200 -0.005 0.000 2.472 146 E HA -0.159 4.190 4.350 -0.001 0.000 0.200 146 E C 0.458 177.057 176.600 -0.002 0.000 1.046 146 E CA 1.046 57.444 56.400 -0.002 0.000 0.871 146 E CB -0.165 29.532 29.700 -0.004 0.000 0.806 146 E HN 0.455 nan 8.360 nan 0.000 0.533 147 N N 0.408 119.105 118.700 -0.005 0.000 2.235 147 N HA 0.238 4.978 4.740 -0.001 0.000 0.209 147 N C -0.624 174.890 175.510 0.007 0.000 1.122 147 N CA -0.263 52.784 53.050 -0.006 0.000 0.845 147 N CB 0.577 39.057 38.487 -0.012 0.000 1.004 147 N HN 0.116 nan 8.380 nan 0.000 0.499 148 I N 1.905 122.486 120.570 0.019 0.000 2.339 148 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 148 I C -0.593 175.557 176.117 0.054 0.000 0.994 148 I CA -0.527 60.806 61.300 0.054 0.000 1.191 148 I CB 1.462 39.498 38.000 0.060 0.000 1.343 148 I HN -0.137 nan 8.210 nan 0.000 0.458 149 I N 5.187 125.790 120.570 0.054 0.000 2.355 149 I HA 0.215 4.385 4.170 -0.001 0.000 0.288 149 I C -0.217 175.919 176.117 0.032 0.000 0.999 149 I CA -0.591 60.730 61.300 0.036 0.000 1.163 149 I CB 1.519 39.532 38.000 0.022 0.000 1.316 149 I HN 0.506 nan 8.210 nan 0.000 0.454 150 D N 7.333 127.753 120.400 0.034 0.000 2.339 150 D HA 0.182 4.822 4.640 -0.001 0.000 0.256 150 D C 0.224 176.550 176.300 0.042 0.000 1.214 150 D CA 0.134 54.148 54.000 0.024 0.000 0.877 150 D CB 1.315 42.130 40.800 0.026 0.000 1.111 150 D HN 0.494 nan 8.370 nan 0.000 0.478 151 L N 3.096 124.350 121.223 0.051 0.000 2.910 151 L HA 0.016 4.356 4.340 -0.001 0.000 0.252 151 L C 2.121 179.085 176.870 0.157 0.000 1.195 151 L CA -0.135 54.786 54.840 0.136 0.000 1.003 151 L CB 0.155 42.325 42.059 0.186 0.000 1.328 151 L HN 0.341 nan 8.230 nan 0.000 0.540 152 S N -1.244 114.506 115.700 0.084 0.000 2.469 152 S HA -0.085 4.385 4.470 -0.001 0.000 0.238 152 S C 1.331 175.963 174.600 0.053 0.000 0.998 152 S CA 0.811 59.051 58.200 0.067 0.000 0.957 152 S CB -0.220 62.998 63.200 0.030 0.000 0.764 152 S HN 0.458 nan 8.310 nan 0.000 0.514 153 N N 1.214 119.947 118.700 0.055 0.000 2.235 153 N HA 0.403 5.142 4.740 -0.001 0.000 0.209 153 N C 0.315 175.846 175.510 0.034 0.000 1.122 153 N CA 0.692 53.763 53.050 0.034 0.000 0.845 153 N CB 1.038 39.542 38.487 0.028 0.000 1.004 153 N HN 0.595 nan 8.380 nan 0.000 0.499 154 A N 0.367 123.224 122.820 0.061 0.000 2.524 154 A HA 0.118 4.437 4.320 -0.001 0.000 0.267 154 A C 0.671 178.185 177.584 -0.116 0.000 0.881 154 A CA -0.573 51.474 52.037 0.015 0.000 1.077 154 A CB -0.709 18.341 19.000 0.085 0.000 1.220 154 A HN 0.363 nan 8.150 nan 0.000 0.488 155 N N -0.833 117.847 118.700 -0.034 0.000 2.236 155 N HA 0.132 4.871 4.740 -0.001 0.000 0.196 155 N C 0.210 175.699 175.510 -0.036 0.000 1.114 155 N CA -0.415 52.585 53.050 -0.084 0.000 0.859 155 N CB 0.432 39.133 38.487 0.357 0.000 0.982 155 N HN 0.260 nan 8.380 nan 0.000 0.493 156 R N 0.605 121.071 120.500 -0.057 0.000 2.494 156 R HA 0.414 4.754 4.340 -0.001 0.000 0.305 156 R C -0.472 175.758 176.300 -0.115 0.000 0.959 156 R CA -0.725 55.363 56.100 -0.019 0.000 0.864 156 R CB 1.790 32.085 30.300 -0.008 0.000 1.159 156 R HN 0.117 nan 8.270 nan 0.000 0.446 157 c N 0.000 118.491 118.600 -0.182 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 42.300 42.510 -0.349 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568