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 1myi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDSFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.854 174.900 -0.076 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 L N 0.902 122.035 121.223 -0.151 0.000 2.334 2 L HA 0.704 5.044 4.340 -0.001 0.000 0.270 2 L C 1.249 178.053 176.870 -0.110 0.000 1.018 2 L CA -0.534 54.108 54.840 -0.330 0.000 0.811 2 L CB 1.867 43.335 42.059 -0.984 0.000 1.271 2 L HN 0.849 nan 8.230 nan 0.000 0.443 3 S N -0.651 114.987 115.700 -0.104 0.000 2.624 3 S HA 0.138 4.608 4.470 -0.001 0.000 0.263 3 S C 0.564 175.224 174.600 0.100 0.000 1.287 3 S CA -0.485 57.721 58.200 0.010 0.000 0.990 3 S CB 0.634 63.827 63.200 -0.013 0.000 0.950 3 S HN 0.606 nan 8.310 nan 0.000 0.561 4 D N 1.826 122.314 120.400 0.147 0.000 2.133 4 D HA -0.028 4.612 4.640 -0.001 0.000 0.195 4 D C 2.097 178.485 176.300 0.147 0.000 0.997 4 D CA 1.828 55.938 54.000 0.184 0.000 0.840 4 D CB -1.064 39.801 40.800 0.108 0.000 0.947 4 D HN 0.779 nan 8.370 nan 0.000 0.452 5 G N 0.463 109.307 108.800 0.074 0.000 2.422 5 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 5 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 5 G C 1.575 176.492 174.900 0.029 0.000 1.146 5 G CA 0.605 45.733 45.100 0.047 0.000 0.769 5 G HN 0.291 nan 8.290 nan 0.000 0.547 6 E N -0.483 119.703 120.200 -0.024 0.000 2.047 6 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 6 E C 2.181 178.721 176.600 -0.100 0.000 0.987 6 E CA 0.697 57.026 56.400 -0.119 0.000 0.799 6 E CB -0.203 29.343 29.700 -0.256 0.000 0.752 6 E HN 0.691 nan 8.360 nan 0.000 0.449 7 W N 1.039 122.335 121.300 -0.006 0.000 2.363 7 W HA -0.209 4.450 4.660 -0.001 0.000 0.296 7 W C 2.613 179.136 176.519 0.006 0.000 1.212 7 W CA 0.518 57.858 57.345 -0.009 0.000 1.260 7 W CB 0.020 29.464 29.460 -0.027 0.000 1.131 7 W HN 0.141 nan 8.180 nan 0.000 0.530 8 Q N 0.642 120.593 119.800 0.253 0.000 2.020 8 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 8 Q C 2.064 178.142 176.000 0.130 0.000 0.982 8 Q CA 1.787 57.685 55.803 0.160 0.000 0.838 8 Q CB -0.917 27.883 28.738 0.104 0.000 0.899 8 Q HN 0.327 nan 8.270 nan 0.000 0.423 9 L N -0.731 120.548 121.223 0.094 0.000 2.042 9 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 9 L C 2.279 179.224 176.870 0.125 0.000 1.076 9 L CA 1.182 56.070 54.840 0.080 0.000 0.749 9 L CB -0.598 41.481 42.059 0.033 0.000 0.893 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 V N 0.205 120.201 119.914 0.137 0.000 2.233 10 V HA -0.341 3.779 4.120 -0.001 0.000 0.247 10 V C 2.401 178.647 176.094 0.254 0.000 1.050 10 V CA 1.970 64.384 62.300 0.191 0.000 1.010 10 V CB -0.485 31.439 31.823 0.169 0.000 0.637 10 V HN 0.357 nan 8.190 nan 0.000 0.444 11 L N -0.211 121.159 121.223 0.244 0.000 2.046 11 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 11 L C 2.386 179.370 176.870 0.190 0.000 1.077 11 L CA 2.085 57.057 54.840 0.220 0.000 0.747 11 L CB -0.784 41.372 42.059 0.163 0.000 0.896 11 L HN 0.411 nan 8.230 nan 0.000 0.432 12 N N -0.289 118.498 118.700 0.144 0.000 2.084 12 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 12 N C 1.842 177.394 175.510 0.069 0.000 1.030 12 N CA 1.399 54.505 53.050 0.093 0.000 0.849 12 N CB -0.089 38.453 38.487 0.093 0.000 1.012 12 N HN 0.208 nan 8.380 nan 0.000 0.423 13 V N -0.181 119.802 119.914 0.116 0.000 2.407 13 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 13 V C 1.802 177.894 176.094 -0.004 0.000 1.055 13 V CA 1.451 63.792 62.300 0.067 0.000 1.049 13 V CB -0.690 31.241 31.823 0.181 0.000 0.662 13 V HN 0.529 nan 8.190 nan 0.000 0.455 14 W N 1.227 122.490 121.300 -0.062 0.000 2.350 14 W HA -0.121 4.538 4.660 -0.000 0.000 0.289 14 W C 2.104 178.544 176.519 -0.132 0.000 1.215 14 W CA 1.835 59.121 57.345 -0.099 0.000 1.236 14 W CB -0.621 28.815 29.460 -0.041 0.000 1.130 14 W HN 0.469 nan 8.180 nan 0.000 0.541 15 G N 0.819 109.568 108.800 -0.084 0.000 2.450 15 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 15 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 15 G C 1.515 176.251 174.900 -0.273 0.000 1.130 15 G CA 0.918 45.940 45.100 -0.130 0.000 0.760 15 G HN 0.056 nan 8.290 nan 0.000 0.557 16 K N 0.351 120.522 120.400 -0.381 0.000 2.057 16 K HA 0.063 4.383 4.320 -0.001 0.000 0.206 16 K C 2.646 178.849 176.600 -0.661 0.000 1.050 16 K CA 0.517 56.504 56.287 -0.499 0.000 0.935 16 K CB -1.038 30.969 32.500 -0.822 0.000 0.715 16 K HN 0.275 nan 8.250 nan 0.000 0.439 17 V N 1.662 120.995 119.914 -0.968 0.000 2.358 17 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 17 V C 1.966 177.584 176.094 -0.793 0.000 1.047 17 V CA 1.623 63.125 62.300 -1.329 0.000 1.035 17 V CB -0.449 30.292 31.823 -1.803 0.000 0.658 17 V HN 0.369 nan 8.190 nan 0.000 0.452 18 E N 0.469 120.272 120.200 -0.662 0.000 2.265 18 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 18 E C 2.147 178.631 176.600 -0.193 0.000 0.996 18 E CA 1.108 57.310 56.400 -0.331 0.000 0.832 18 E CB -0.250 29.336 29.700 -0.191 0.000 0.756 18 E HN 0.619 nan 8.360 nan 0.000 0.491 19 A N 1.194 123.898 122.820 -0.194 0.000 2.168 19 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 19 A C 0.824 178.382 177.584 -0.044 0.000 1.152 19 A CA 0.904 52.885 52.037 -0.094 0.000 0.716 19 A CB 0.315 19.271 19.000 -0.074 0.000 0.794 19 A HN 0.111 nan 8.150 nan 0.000 0.465 20 D N -1.581 118.794 120.400 -0.042 0.000 3.250 20 D HA 0.196 4.835 4.640 -0.001 0.000 0.252 20 D C 0.631 176.978 176.300 0.077 0.000 1.342 20 D CA -0.165 53.869 54.000 0.056 0.000 0.807 20 D CB -0.125 40.755 40.800 0.135 0.000 1.449 20 D HN -0.134 nan 8.370 nan 0.000 0.610 21 V N 1.214 121.111 119.914 -0.028 0.000 2.255 21 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 21 V C 2.641 178.741 176.094 0.010 0.000 1.051 21 V CA 2.361 64.631 62.300 -0.050 0.000 1.018 21 V CB -0.733 31.060 31.823 -0.049 0.000 0.641 21 V HN 0.537 nan 8.190 nan 0.000 0.445 22 A N 0.308 123.133 122.820 0.008 0.000 1.969 22 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 22 A C 2.369 179.946 177.584 -0.012 0.000 1.169 22 A CA 1.788 53.825 52.037 0.000 0.000 0.635 22 A CB -1.088 17.913 19.000 0.002 0.000 0.810 22 A HN 0.546 nan 8.150 nan 0.000 0.445 23 G N -1.128 107.666 108.800 -0.010 0.000 2.402 23 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 23 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 23 G C 1.366 176.198 174.900 -0.113 0.000 1.162 23 G CA 1.208 46.267 45.100 -0.068 0.000 0.777 23 G HN 0.668 nan 8.290 nan 0.000 0.539 24 H N 0.244 119.250 119.070 -0.107 0.000 2.389 24 H HA 0.047 4.603 4.556 -0.001 0.000 0.299 24 H C 2.796 178.054 175.328 -0.116 0.000 1.081 24 H CA 1.221 57.194 56.048 -0.125 0.000 1.345 24 H CB -0.359 29.301 29.762 -0.169 0.000 1.393 24 H HN 0.351 nan 8.280 nan 0.000 0.520 25 G N 0.081 108.891 108.800 0.016 0.000 2.446 25 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 25 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 25 G C 1.584 176.436 174.900 -0.080 0.000 1.168 25 G CA 0.836 45.919 45.100 -0.028 0.000 0.771 25 G HN 0.426 nan 8.290 nan 0.000 0.551 26 Q N 0.221 119.973 119.800 -0.081 0.000 2.030 26 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 26 Q C 2.473 178.388 176.000 -0.140 0.000 0.986 26 Q CA 1.784 57.520 55.803 -0.112 0.000 0.843 26 Q CB -0.229 28.455 28.738 -0.090 0.000 0.904 26 Q HN 0.626 nan 8.270 nan 0.000 0.420 27 E N -0.273 119.846 120.200 -0.134 0.000 2.160 27 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 27 E C 2.156 178.667 176.600 -0.148 0.000 0.991 27 E CA 1.344 57.658 56.400 -0.143 0.000 0.810 27 E CB -0.049 29.557 29.700 -0.157 0.000 0.742 27 E HN 0.251 nan 8.360 nan 0.000 0.466 28 V N 1.760 121.595 119.914 -0.132 0.000 2.295 28 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 28 V C 2.394 178.342 176.094 -0.244 0.000 1.049 28 V CA 1.483 63.704 62.300 -0.132 0.000 1.024 28 V CB -0.438 31.339 31.823 -0.076 0.000 0.648 28 V HN 0.227 nan 8.190 nan 0.000 0.447 29 L N -0.808 120.227 121.223 -0.314 0.000 2.141 29 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 29 L C 2.323 178.753 176.870 -0.733 0.000 1.094 29 L CA 1.362 55.818 54.840 -0.639 0.000 0.763 29 L CB -0.432 41.270 42.059 -0.595 0.000 0.908 29 L HN 0.279 nan 8.230 nan 0.000 0.437 30 I N -0.661 119.696 120.570 -0.355 0.000 2.226 30 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 30 I C 2.776 178.798 176.117 -0.157 0.000 1.100 30 I CA 1.120 62.311 61.300 -0.181 0.000 1.374 30 I CB -0.354 37.578 38.000 -0.114 0.000 1.057 30 I HN 0.244 nan 8.210 nan 0.000 0.413 31 R N 0.338 120.738 120.500 -0.167 0.000 2.083 31 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 31 R C 2.323 178.567 176.300 -0.094 0.000 1.137 31 R CA 1.467 57.502 56.100 -0.108 0.000 0.951 31 R CB -0.767 29.484 30.300 -0.083 0.000 0.851 31 R HN 0.267 nan 8.270 nan 0.000 0.434 32 L N 0.319 121.435 121.223 -0.178 0.000 2.017 32 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 32 L C 2.012 178.882 176.870 0.000 0.000 1.073 32 L CA 1.809 56.580 54.840 -0.116 0.000 0.745 32 L CB -0.512 41.375 42.059 -0.286 0.000 0.894 32 L HN -0.028 nan 8.230 nan 0.000 0.432 33 F N -0.214 119.717 119.950 -0.032 0.000 2.259 33 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 33 F C 2.391 178.150 175.800 -0.068 0.000 1.088 33 F CA 0.889 58.859 58.000 -0.050 0.000 1.358 33 F CB -0.983 37.961 39.000 -0.093 0.000 1.040 33 F HN 0.081 nan 8.300 nan 0.000 0.505 34 K N 0.201 120.667 120.400 0.109 0.000 2.031 34 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 34 K C 2.421 178.974 176.600 -0.078 0.000 1.049 34 K CA 1.193 57.483 56.287 0.005 0.000 0.939 34 K CB -1.168 31.314 32.500 -0.030 0.000 0.717 34 K HN 0.218 nan 8.250 nan 0.000 0.438 35 G N -0.543 108.189 108.800 -0.113 0.000 2.394 35 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.215 35 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.215 35 G C 0.151 174.634 174.900 -0.696 0.000 1.165 35 G CA 0.530 45.440 45.100 -0.317 0.000 0.784 35 G HN 0.359 nan 8.290 nan 0.000 0.535 36 H N -0.347 118.614 119.070 -0.181 0.000 2.651 36 H HA 0.200 4.756 4.556 -0.001 0.000 0.252 36 H C -2.129 173.154 175.328 -0.075 0.000 1.365 36 H CA -1.303 54.588 56.048 -0.262 0.000 1.539 36 H CB 2.085 31.502 29.762 -0.575 0.000 1.621 36 H HN 0.107 nan 8.280 nan 0.000 0.526 37 P HA -0.195 nan 4.420 nan 0.000 0.221 37 P C 1.776 179.110 177.300 0.056 0.000 1.145 37 P CA 1.085 64.208 63.100 0.039 0.000 0.795 37 P CB 0.414 32.108 31.700 -0.009 0.000 0.775 38 E N -0.178 120.066 120.200 0.074 0.000 2.204 38 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 38 E C 1.382 178.061 176.600 0.131 0.000 0.989 38 E CA 1.884 58.354 56.400 0.117 0.000 0.824 38 E CB -1.486 28.323 29.700 0.181 0.000 0.756 38 E HN 0.294 nan 8.360 nan 0.000 0.477 39 T N -0.439 114.153 114.554 0.063 0.000 2.995 39 T HA -0.064 4.285 4.350 -0.001 0.000 0.269 39 T C 1.950 176.863 174.700 0.353 0.000 1.091 39 T CA 0.746 62.892 62.100 0.077 0.000 1.128 39 T CB -0.304 68.577 68.868 0.021 0.000 0.891 39 T HN 0.120 nan 8.240 nan 0.000 0.492 40 L N 1.164 122.493 121.223 0.178 0.000 2.201 40 L HA 0.074 4.413 4.340 -0.001 0.000 0.212 40 L C 2.253 179.173 176.870 0.083 0.000 1.105 40 L CA 1.537 56.317 54.840 -0.101 0.000 0.775 40 L CB -0.611 41.203 42.059 -0.408 0.000 0.913 40 L HN 0.048 nan 8.230 nan 0.000 0.440 41 E N 0.307 120.565 120.200 0.096 0.000 2.265 41 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 41 E C 1.787 178.436 176.600 0.081 0.000 0.996 41 E CA 0.783 57.227 56.400 0.073 0.000 0.832 41 E CB -0.198 29.549 29.700 0.078 0.000 0.756 41 E HN 0.587 nan 8.360 nan 0.000 0.491 42 K N -0.135 120.336 120.400 0.119 0.000 2.418 42 K HA 0.032 4.351 4.320 -0.001 0.000 0.195 42 K C 0.144 176.585 176.600 -0.264 0.000 1.035 42 K CA 0.130 56.375 56.287 -0.070 0.000 1.003 42 K CB 0.071 32.494 32.500 -0.127 0.000 0.793 42 K HN 0.062 nan 8.250 nan 0.000 0.494 43 F N 2.226 122.171 119.950 -0.010 0.000 2.334 43 F HA 0.155 4.681 4.527 -0.001 0.000 0.367 43 F C 1.082 176.780 175.800 -0.169 0.000 1.115 43 F CA -0.855 57.080 58.000 -0.109 0.000 1.116 43 F CB 1.075 40.072 39.000 -0.006 0.000 1.230 43 F HN -0.169 nan 8.300 nan 0.000 0.484 44 D N 0.831 121.194 120.400 -0.062 0.000 2.104 44 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 44 D C 2.194 178.455 176.300 -0.065 0.000 0.994 44 D CA 1.962 55.933 54.000 -0.049 0.000 0.830 44 D CB -0.231 40.539 40.800 -0.050 0.000 0.959 44 D HN 0.468 nan 8.370 nan 0.000 0.452 45 S N -0.469 115.107 115.700 -0.206 0.000 2.462 45 S HA -0.176 4.294 4.470 -0.001 0.000 0.243 45 S C 1.176 175.600 174.600 -0.293 0.000 1.003 45 S CA 0.874 58.862 58.200 -0.352 0.000 0.970 45 S CB -0.313 62.491 63.200 -0.660 0.000 0.762 45 S HN 0.189 nan 8.310 nan 0.000 0.510 46 F N 1.072 121.046 119.950 0.040 0.000 2.856 46 F HA 0.346 4.873 4.527 -0.001 0.000 0.338 46 F C 1.544 177.265 175.800 -0.133 0.000 1.100 46 F CA -1.286 56.677 58.000 -0.061 0.000 1.150 46 F CB -0.027 38.845 39.000 -0.213 0.000 1.101 46 F HN 0.179 nan 8.300 nan 0.000 0.548 47 K N -0.759 119.656 120.400 0.025 0.000 2.362 47 K HA -0.119 4.201 4.320 -0.001 0.000 0.200 47 K C 1.122 177.502 176.600 -0.366 0.000 1.046 47 K CA 1.429 57.620 56.287 -0.160 0.000 0.952 47 K CB -0.433 31.978 32.500 -0.147 0.000 0.753 47 K HN 0.256 nan 8.250 nan 0.000 0.466 48 H N 0.922 120.002 119.070 0.016 0.000 2.559 48 H HA 0.135 4.691 4.556 -0.001 0.000 0.273 48 H C 0.232 175.564 175.328 0.007 0.000 1.000 48 H CA 0.399 56.454 56.048 0.012 0.000 1.195 48 H CB -0.026 29.749 29.762 0.021 0.000 1.368 48 H HN 0.143 nan 8.280 nan 0.000 0.592 49 L N 2.534 123.773 121.223 0.027 0.000 2.313 49 L HA 0.082 4.422 4.340 -0.001 0.000 0.282 49 L C 1.128 177.984 176.870 -0.024 0.000 1.092 49 L CA -0.192 54.658 54.840 0.017 0.000 0.831 49 L CB 0.788 42.843 42.059 -0.006 0.000 1.159 49 L HN -0.004 nan 8.230 nan 0.000 0.442 50 K N 1.022 121.424 120.400 0.003 0.000 2.399 50 K HA 0.238 4.558 4.320 -0.001 0.000 0.204 50 K C 0.010 176.602 176.600 -0.013 0.000 1.023 50 K CA -0.020 56.259 56.287 -0.013 0.000 1.127 50 K CB 0.599 33.099 32.500 -0.000 0.000 0.856 50 K HN 0.587 nan 8.250 nan 0.000 0.514 51 S N -1.112 114.580 115.700 -0.012 0.000 2.615 51 S HA 0.200 4.669 4.470 -0.001 0.000 0.268 51 S C 0.507 175.100 174.600 -0.011 0.000 1.146 51 S CA -0.777 57.416 58.200 -0.012 0.000 0.818 51 S CB 1.650 64.845 63.200 -0.009 0.000 1.111 51 S HN 0.036 nan 8.310 nan 0.000 0.465 52 E N 0.434 120.626 120.200 -0.013 0.000 2.118 52 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 52 E C 0.861 177.450 176.600 -0.020 0.000 0.992 52 E CA 1.916 58.306 56.400 -0.017 0.000 0.804 52 E CB -0.145 29.541 29.700 -0.023 0.000 0.741 52 E HN 0.641 nan 8.360 nan 0.000 0.458 53 D N 0.099 120.489 120.400 -0.017 0.000 2.178 53 D HA -0.138 4.502 4.640 -0.001 0.000 0.202 53 D C 1.633 177.926 176.300 -0.012 0.000 0.974 53 D CA 0.866 54.856 54.000 -0.016 0.000 0.841 53 D CB -0.013 40.779 40.800 -0.013 0.000 0.953 53 D HN 0.345 nan 8.370 nan 0.000 0.478 54 E N 0.243 120.439 120.200 -0.007 0.000 2.107 54 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 54 E C 2.226 178.821 176.600 -0.007 0.000 0.982 54 E CA 0.521 56.921 56.400 0.000 0.000 0.809 54 E CB 0.024 29.730 29.700 0.010 0.000 0.756 54 E HN 0.246 nan 8.360 nan 0.000 0.459 55 M N 0.405 119.993 119.600 -0.019 0.000 2.117 55 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 55 M C 2.206 178.478 176.300 -0.048 0.000 1.065 55 M CA 1.281 56.557 55.300 -0.040 0.000 1.114 55 M CB -0.055 32.533 32.600 -0.020 0.000 1.361 55 M HN -0.155 nan 8.290 nan 0.000 0.408 56 K N 0.373 120.749 120.400 -0.039 0.000 2.209 56 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 56 K C 1.751 178.332 176.600 -0.031 0.000 1.048 56 K CA 1.341 57.603 56.287 -0.042 0.000 0.940 56 K CB -0.156 32.322 32.500 -0.036 0.000 0.729 56 K HN 0.323 nan 8.250 nan 0.000 0.451 57 A N -0.365 122.443 122.820 -0.019 0.000 2.072 57 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 57 A C 0.991 178.576 177.584 0.002 0.000 1.156 57 A CA 0.284 52.317 52.037 -0.007 0.000 0.701 57 A CB -0.102 18.898 19.000 0.001 0.000 0.816 57 A HN 0.189 nan 8.150 nan 0.000 0.458 58 S N 0.812 116.514 115.700 0.004 0.000 2.466 58 S HA 0.070 4.539 4.470 -0.001 0.000 0.286 58 S C 1.208 175.825 174.600 0.029 0.000 1.221 58 S CA 0.347 58.564 58.200 0.027 0.000 1.091 58 S CB 0.168 63.377 63.200 0.015 0.000 0.956 58 S HN 0.641 nan 8.310 nan 0.000 0.501 59 E N 3.337 123.569 120.200 0.052 0.000 2.158 59 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 59 E C 0.514 177.169 176.600 0.091 0.000 0.982 59 E CA 0.819 57.250 56.400 0.053 0.000 0.823 59 E CB -0.125 29.603 29.700 0.047 0.000 0.766 59 E HN 0.577 nan 8.360 nan 0.000 0.468 60 D N 1.177 121.662 120.400 0.142 0.000 2.183 60 D HA -0.085 4.554 4.640 -0.001 0.000 0.203 60 D C 2.053 178.538 176.300 0.308 0.000 0.969 60 D CA 0.510 54.653 54.000 0.237 0.000 0.842 60 D CB -0.096 40.877 40.800 0.288 0.000 0.957 60 D HN 0.215 nan 8.370 nan 0.000 0.484 61 L N 0.873 122.180 121.223 0.139 0.000 2.046 61 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 61 L C 2.286 179.124 176.870 -0.052 0.000 1.077 61 L CA 1.481 56.167 54.840 -0.257 0.000 0.747 61 L CB -0.065 41.707 42.059 -0.479 0.000 0.896 61 L HN -0.107 nan 8.230 nan 0.000 0.432 62 K N -0.067 120.327 120.400 -0.010 0.000 2.057 62 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 62 K C 2.113 178.741 176.600 0.047 0.000 1.049 62 K CA 1.623 57.911 56.287 0.001 0.000 0.931 62 K CB -0.002 32.494 32.500 -0.006 0.000 0.714 62 K HN 0.312 nan 8.250 nan 0.000 0.440 63 K N -0.724 119.733 120.400 0.095 0.000 2.057 63 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 63 K C 2.216 178.905 176.600 0.148 0.000 1.049 63 K CA 1.634 57.987 56.287 0.111 0.000 0.931 63 K CB -0.298 32.286 32.500 0.140 0.000 0.714 63 K HN 0.278 nan 8.250 nan 0.000 0.440 64 H N 0.338 119.496 119.070 0.147 0.000 2.357 64 H HA -0.046 4.510 4.556 -0.001 0.000 0.301 64 H C 2.038 177.430 175.328 0.106 0.000 1.082 64 H CA 1.865 58.026 56.048 0.188 0.000 1.342 64 H CB -0.550 29.432 29.762 0.366 0.000 1.389 64 H HN 0.251 nan 8.280 nan 0.000 0.511 65 G N 0.507 109.311 108.800 0.006 0.000 2.529 65 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.219 65 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.219 65 G C 1.791 176.658 174.900 -0.055 0.000 1.177 65 G CA 0.961 46.027 45.100 -0.057 0.000 0.773 65 G HN 0.546 nan 8.290 nan 0.000 0.573 66 N N 0.000 118.687 118.700 -0.021 0.000 2.069 66 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 66 N C 2.206 177.709 175.510 -0.011 0.000 1.031 66 N CA 1.993 55.041 53.050 -0.004 0.000 0.852 66 N CB -0.282 38.215 38.487 0.016 0.000 1.018 66 N HN 0.278 nan 8.380 nan 0.000 0.423 67 T N 0.754 115.284 114.554 -0.041 0.000 2.746 67 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 67 T C 2.082 176.734 174.700 -0.079 0.000 1.039 67 T CA 1.029 63.100 62.100 -0.047 0.000 1.142 67 T CB -0.224 68.607 68.868 -0.062 0.000 0.866 67 T HN 0.043 nan 8.240 nan 0.000 0.444 68 V N 1.574 121.390 119.914 -0.163 0.000 2.261 68 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 68 V C 2.481 178.562 176.094 -0.023 0.000 1.047 68 V CA 1.524 63.763 62.300 -0.102 0.000 1.015 68 V CB -0.629 31.122 31.823 -0.121 0.000 0.642 68 V HN 0.440 nan 8.190 nan 0.000 0.446 69 L N -0.623 120.615 121.223 0.025 0.000 2.156 69 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 69 L C 2.585 179.562 176.870 0.179 0.000 1.095 69 L CA 1.499 56.431 54.840 0.154 0.000 0.770 69 L CB -0.956 41.202 42.059 0.165 0.000 0.914 69 L HN 0.357 nan 8.230 nan 0.000 0.439 70 T N 0.195 114.804 114.554 0.091 0.000 2.737 70 T HA -0.136 4.214 4.350 -0.001 0.000 0.265 70 T C 2.060 176.792 174.700 0.053 0.000 1.038 70 T CA 1.396 63.551 62.100 0.091 0.000 1.144 70 T CB -0.113 68.789 68.868 0.055 0.000 0.866 70 T HN 0.433 nan 8.240 nan 0.000 0.434 71 A N 1.180 124.009 122.820 0.016 0.000 1.877 71 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 71 A C 2.238 179.769 177.584 -0.088 0.000 1.186 71 A CA 1.302 53.331 52.037 -0.013 0.000 0.620 71 A CB -0.886 18.113 19.000 -0.002 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N 0.170 121.306 121.223 -0.145 0.000 2.046 72 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 72 L C 2.430 179.034 176.870 -0.443 0.000 1.077 72 L CA 2.197 56.835 54.840 -0.336 0.000 0.747 72 L CB -0.949 40.891 42.059 -0.365 0.000 0.896 72 L HN 0.329 nan 8.230 nan 0.000 0.432 73 G N -1.194 107.397 108.800 -0.349 0.000 2.442 73 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 73 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 73 G C 1.516 176.250 174.900 -0.277 0.000 1.141 73 G CA 0.621 45.437 45.100 -0.473 0.000 0.763 73 G HN 0.585 nan 8.290 nan 0.000 0.554 74 G N 0.797 109.517 108.800 -0.133 0.000 2.408 74 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.217 74 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.217 74 G C 1.757 176.596 174.900 -0.101 0.000 1.150 74 G CA 0.697 45.749 45.100 -0.080 0.000 0.776 74 G HN 0.446 nan 8.290 nan 0.000 0.542 75 I N 0.307 120.798 120.570 -0.132 0.000 2.202 75 I HA -0.093 4.077 4.170 -0.001 0.000 0.242 75 I C 2.690 178.750 176.117 -0.096 0.000 1.091 75 I CA 0.649 61.899 61.300 -0.085 0.000 1.368 75 I CB -0.193 37.733 38.000 -0.124 0.000 1.058 75 I HN 0.114 nan 8.210 nan 0.000 0.410 76 L N 0.526 121.605 121.223 -0.239 0.000 2.083 76 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 76 L C 2.393 179.124 176.870 -0.231 0.000 1.083 76 L CA 1.467 56.186 54.840 -0.202 0.000 0.752 76 L CB -0.589 41.194 42.059 -0.459 0.000 0.899 76 L HN 0.216 nan 8.230 nan 0.000 0.433 77 K N 0.040 120.300 120.400 -0.234 0.000 2.360 77 K HA -0.115 4.205 4.320 -0.001 0.000 0.201 77 K C 1.702 178.161 176.600 -0.235 0.000 1.046 77 K CA 0.702 56.874 56.287 -0.191 0.000 0.945 77 K CB 0.069 32.501 32.500 -0.113 0.000 0.750 77 K HN 0.292 nan 8.250 nan 0.000 0.464 78 K N 0.670 120.926 120.400 -0.240 0.000 2.400 78 K HA 0.017 4.337 4.320 -0.001 0.000 0.194 78 K C 0.145 176.434 176.600 -0.518 0.000 1.033 78 K CA 0.178 56.326 56.287 -0.232 0.000 1.021 78 K CB 0.202 32.649 32.500 -0.089 0.000 0.808 78 K HN -0.028 nan 8.250 nan 0.000 0.505 79 K N 0.121 119.996 120.400 -0.875 0.000 3.156 79 K HA -0.259 4.061 4.320 -0.001 0.000 0.266 79 K C 0.691 176.547 176.600 -1.241 0.000 0.966 79 K CA 0.381 55.540 56.287 -1.880 0.000 0.719 79 K CB -1.703 29.804 32.500 -1.654 0.000 1.333 79 K HN 0.602 nan 8.250 nan 0.000 0.468 80 G N -0.887 107.546 108.800 -0.612 0.000 2.258 80 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.233 80 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.233 80 G C -0.079 174.386 174.900 -0.725 0.000 1.006 80 G CA 0.275 45.087 45.100 -0.479 0.000 0.620 80 G HN 0.622 nan 8.290 nan 0.000 0.511 81 H N 1.287 120.131 119.070 -0.377 0.000 2.588 81 H HA 0.419 4.975 4.556 -0.001 0.000 0.223 81 H C 1.276 176.498 175.328 -0.178 0.000 1.804 81 H CA 0.157 56.042 56.048 -0.270 0.000 1.269 81 H CB -0.311 29.344 29.762 -0.178 0.000 1.670 81 H HN 0.750 nan 8.280 nan 0.000 0.539 82 H N -0.686 118.421 119.070 0.062 0.000 2.674 82 H HA 0.185 4.741 4.556 -0.001 0.000 0.274 82 H C 0.894 176.252 175.328 0.049 0.000 1.121 82 H CA -0.271 55.800 56.048 0.039 0.000 1.132 82 H CB 0.579 30.362 29.762 0.035 0.000 1.606 82 H HN 0.369 nan 8.280 nan 0.000 0.558 83 E N 2.052 122.383 120.200 0.218 0.000 2.113 83 E HA -0.240 4.109 4.350 -0.001 0.000 0.210 83 E C 2.242 178.915 176.600 0.122 0.000 1.040 83 E CA 1.997 58.496 56.400 0.165 0.000 0.847 83 E CB -0.048 29.703 29.700 0.085 0.000 0.755 83 E HN 0.653 nan 8.360 nan 0.000 0.459 84 A N 0.660 123.537 122.820 0.095 0.000 1.969 84 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 84 A C 1.939 179.567 177.584 0.074 0.000 1.169 84 A CA 1.572 53.652 52.037 0.072 0.000 0.635 84 A CB -0.252 18.779 19.000 0.051 0.000 0.810 84 A HN 0.118 nan 8.150 nan 0.000 0.445 85 E N -0.748 119.505 120.200 0.089 0.000 2.216 85 E HA 0.026 4.376 4.350 -0.001 0.000 0.192 85 E C 1.780 178.428 176.600 0.079 0.000 0.988 85 E CA 0.509 56.955 56.400 0.075 0.000 0.834 85 E CB -0.172 29.567 29.700 0.066 0.000 0.772 85 E HN 0.549 nan 8.360 nan 0.000 0.479 86 L N 0.025 121.302 121.223 0.089 0.000 2.209 86 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 86 L C 1.984 178.898 176.870 0.073 0.000 1.094 86 L CA 1.158 56.038 54.840 0.067 0.000 0.790 86 L CB -0.216 41.865 42.059 0.036 0.000 0.932 86 L HN 0.091 nan 8.230 nan 0.000 0.447 87 T N 0.688 115.291 114.554 0.081 0.000 2.684 87 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 87 T C -0.664 174.089 174.700 0.088 0.000 1.036 87 T CA 1.955 64.103 62.100 0.081 0.000 1.148 87 T CB -1.064 67.847 68.868 0.071 0.000 0.863 87 T HN 0.294 nan 8.240 nan 0.000 0.436 88 P HA -0.011 nan 4.420 nan 0.000 0.218 88 P C 1.519 178.903 177.300 0.139 0.000 1.148 88 P CA 0.671 63.828 63.100 0.096 0.000 0.822 88 P CB -0.114 31.640 31.700 0.089 0.000 0.784 89 L N -0.872 120.440 121.223 0.148 0.000 2.131 89 L HA 0.055 4.395 4.340 -0.001 0.000 0.206 89 L C 2.342 179.357 176.870 0.241 0.000 1.087 89 L CA 1.506 56.466 54.840 0.199 0.000 0.767 89 L CB -1.250 40.873 42.059 0.106 0.000 0.917 89 L HN -0.133 nan 8.230 nan 0.000 0.441 90 A N -1.187 121.740 122.820 0.177 0.000 1.873 90 A HA -0.219 4.101 4.320 -0.001 0.000 0.215 90 A C 2.161 179.840 177.584 0.157 0.000 1.186 90 A CA 1.589 53.777 52.037 0.252 0.000 0.616 90 A CB -0.502 18.627 19.000 0.215 0.000 0.823 90 A HN 0.556 nan 8.150 nan 0.000 0.442 91 Q N 0.137 119.998 119.800 0.101 0.000 2.002 91 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 91 Q C 2.556 178.537 176.000 -0.032 0.000 0.988 91 Q CA 2.323 58.139 55.803 0.022 0.000 0.843 91 Q CB -0.361 28.400 28.738 0.038 0.000 0.908 91 Q HN 0.837 nan 8.270 nan 0.000 0.420 92 S N -0.055 115.668 115.700 0.039 0.000 2.382 92 S HA -0.217 4.253 4.470 -0.001 0.000 0.228 92 S C 1.602 176.070 174.600 -0.221 0.000 1.027 92 S CA 1.517 59.647 58.200 -0.117 0.000 0.991 92 S CB -0.452 62.749 63.200 0.002 0.000 0.823 92 S HN 0.408 nan 8.310 nan 0.000 0.469 93 H N 1.662 120.751 119.070 0.031 0.000 2.428 93 H HA 0.389 4.944 4.556 -0.001 0.000 0.296 93 H C 2.472 177.712 175.328 -0.147 0.000 1.062 93 H CA 1.232 57.348 56.048 0.113 0.000 1.350 93 H CB -0.556 29.370 29.762 0.273 0.000 1.403 93 H HN 0.588 nan 8.280 nan 0.000 0.533 94 A N -0.138 122.458 122.820 -0.374 0.000 1.855 94 A HA -0.122 4.198 4.320 -0.001 0.000 0.213 94 A C 2.416 179.422 177.584 -0.962 0.000 1.195 94 A CA 1.960 53.417 52.037 -0.967 0.000 0.610 94 A CB -0.753 17.498 19.000 -1.248 0.000 0.837 94 A HN 0.533 nan 8.150 nan 0.000 0.444 95 T N -3.034 111.082 114.554 -0.729 0.000 3.037 95 T HA 0.120 4.469 4.350 -0.001 0.000 0.252 95 T C 1.590 176.067 174.700 -0.372 0.000 1.073 95 T CA 1.319 63.077 62.100 -0.570 0.000 1.091 95 T CB 0.093 68.786 68.868 -0.292 0.000 0.935 95 T HN 0.495 nan 8.240 nan 0.000 0.488 96 K N -0.596 119.554 120.400 -0.416 0.000 2.380 96 K HA 0.177 4.496 4.320 -0.001 0.000 0.200 96 K C 2.003 178.371 176.600 -0.387 0.000 1.201 96 K CA -0.013 56.018 56.287 -0.426 0.000 0.916 96 K CB 0.162 32.315 32.500 -0.578 0.000 1.187 96 K HN 0.255 nan 8.250 nan 0.000 0.498 97 H N 1.162 120.077 119.070 -0.258 0.000 2.525 97 H HA 0.212 4.767 4.556 -0.001 0.000 0.275 97 H C -0.170 175.036 175.328 -0.203 0.000 0.984 97 H CA 0.606 56.496 56.048 -0.264 0.000 1.264 97 H CB 0.257 29.783 29.762 -0.393 0.000 1.432 97 H HN 0.095 nan 8.280 nan 0.000 0.549 98 K N 0.886 121.200 120.400 -0.145 0.000 3.653 98 K HA -0.125 4.195 4.320 -0.001 0.000 0.275 98 K C -0.967 175.593 176.600 -0.068 0.000 0.962 98 K CA 0.082 56.273 56.287 -0.160 0.000 0.773 98 K CB -1.049 31.366 32.500 -0.142 0.000 1.463 98 K HN 0.157 nan 8.250 nan 0.000 0.450 99 I N 1.854 122.439 120.570 0.025 0.000 2.297 99 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 99 I C -1.619 174.550 176.117 0.085 0.000 1.033 99 I CA -2.845 58.524 61.300 0.115 0.000 1.253 99 I CB 0.246 38.444 38.000 0.330 0.000 1.396 99 I HN 0.036 nan 8.210 nan 0.000 0.476 100 P HA 0.003 nan 4.420 nan 0.000 0.270 100 P C 1.153 178.399 177.300 -0.091 0.000 1.223 100 P CA -0.124 62.890 63.100 -0.144 0.000 0.785 100 P CB 1.169 32.619 31.700 -0.416 0.000 0.923 101 V N 1.468 121.324 119.914 -0.096 0.000 2.667 101 V HA -0.243 3.877 4.120 -0.001 0.000 0.252 101 V C 1.763 177.738 176.094 -0.197 0.000 1.065 101 V CA 1.982 64.166 62.300 -0.194 0.000 1.083 101 V CB -1.275 30.375 31.823 -0.288 0.000 0.692 101 V HN 0.546 nan 8.190 nan 0.000 0.468 102 K N -1.010 119.250 120.400 -0.233 0.000 2.283 102 K HA -0.093 4.227 4.320 -0.001 0.000 0.202 102 K C 1.955 178.201 176.600 -0.590 0.000 1.048 102 K CA 1.798 57.842 56.287 -0.405 0.000 0.948 102 K CB -0.731 31.499 32.500 -0.449 0.000 0.742 102 K HN 0.472 nan 8.250 nan 0.000 0.458 103 Y N 1.468 121.482 120.300 -0.477 0.000 2.293 103 Y HA 0.022 4.571 4.550 -0.001 0.000 0.291 103 Y C 1.818 177.610 175.900 -0.180 0.000 1.137 103 Y CA 0.092 58.014 58.100 -0.297 0.000 1.202 103 Y CB -0.480 38.003 38.460 0.038 0.000 0.990 103 Y HN -0.029 nan 8.280 nan 0.000 0.537 104 L N -0.619 120.616 121.223 0.021 0.000 2.201 104 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 104 L C 2.306 179.182 176.870 0.010 0.000 1.105 104 L CA 1.290 56.158 54.840 0.047 0.000 0.775 104 L CB -0.389 41.666 42.059 -0.008 0.000 0.913 104 L HN 0.146 nan 8.230 nan 0.000 0.440 105 E N -0.158 119.963 120.200 -0.132 0.000 2.107 105 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 105 E C 2.091 178.688 176.600 -0.006 0.000 0.982 105 E CA 1.001 57.339 56.400 -0.102 0.000 0.809 105 E CB 0.080 29.639 29.700 -0.237 0.000 0.756 105 E HN 0.315 nan 8.360 nan 0.000 0.459 106 F N 0.412 120.322 119.950 -0.066 0.000 2.234 106 F HA -0.090 4.437 4.527 -0.001 0.000 0.299 106 F C 2.192 177.941 175.800 -0.084 0.000 1.087 106 F CA 0.548 58.416 58.000 -0.220 0.000 1.340 106 F CB -0.578 38.065 39.000 -0.595 0.000 1.031 106 F HN 0.092 nan 8.300 nan 0.000 0.500 107 I N -0.897 119.764 120.570 0.151 0.000 2.439 107 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 107 I C 2.250 178.417 176.117 0.083 0.000 1.139 107 I CA 0.821 62.182 61.300 0.102 0.000 1.438 107 I CB -0.204 37.860 38.000 0.106 0.000 1.085 107 I HN -0.018 nan 8.210 nan 0.000 0.427 108 S N 1.109 116.866 115.700 0.096 0.000 2.359 108 S HA -0.254 4.215 4.470 -0.001 0.000 0.224 108 S C 1.638 176.296 174.600 0.097 0.000 1.035 108 S CA 2.015 60.269 58.200 0.089 0.000 1.018 108 S CB -0.419 62.840 63.200 0.097 0.000 0.876 108 S HN 0.647 nan 8.310 nan 0.000 0.448 109 E N 2.132 122.403 120.200 0.119 0.000 2.106 109 E HA 0.018 4.367 4.350 -0.001 0.000 0.192 109 E C 2.069 178.729 176.600 0.100 0.000 0.984 109 E CA 1.023 57.499 56.400 0.126 0.000 0.806 109 E CB -0.439 29.357 29.700 0.159 0.000 0.750 109 E HN 0.468 nan 8.360 nan 0.000 0.458 110 A N 1.386 124.257 122.820 0.084 0.000 1.898 110 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 110 A C 2.280 179.873 177.584 0.015 0.000 1.181 110 A CA 1.220 53.278 52.037 0.034 0.000 0.620 110 A CB -0.675 18.328 19.000 0.005 0.000 0.819 110 A HN 0.241 nan 8.150 nan 0.000 0.442 111 I N -0.318 120.271 120.570 0.032 0.000 2.163 111 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 111 I C 2.285 178.412 176.117 0.018 0.000 1.085 111 I CA 1.477 62.796 61.300 0.032 0.000 1.347 111 I CB -0.301 37.736 38.000 0.063 0.000 1.044 111 I HN 0.298 nan 8.210 nan 0.000 0.408 112 I N 0.077 120.688 120.570 0.068 0.000 2.286 112 I HA -0.316 3.853 4.170 -0.001 0.000 0.248 112 I C 2.555 178.711 176.117 0.065 0.000 1.115 112 I CA 1.405 62.769 61.300 0.106 0.000 1.392 112 I CB -0.358 37.771 38.000 0.214 0.000 1.065 112 I HN 0.304 nan 8.210 nan 0.000 0.418 113 Q N -0.066 119.765 119.800 0.052 0.000 2.124 113 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 113 Q C 2.401 178.383 176.000 -0.030 0.000 0.977 113 Q CA 1.471 57.291 55.803 0.028 0.000 0.850 113 Q CB -0.061 28.688 28.738 0.018 0.000 0.901 113 Q HN 0.389 nan 8.270 nan 0.000 0.429 114 V N 0.948 120.827 119.914 -0.057 0.000 2.307 114 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 114 V C 2.168 178.171 176.094 -0.152 0.000 1.045 114 V CA 1.481 63.720 62.300 -0.102 0.000 1.024 114 V CB -0.523 31.251 31.823 -0.081 0.000 0.651 114 V HN 0.373 nan 8.190 nan 0.000 0.449 115 L N -0.202 120.896 121.223 -0.209 0.000 2.042 115 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 115 L C 2.666 179.323 176.870 -0.356 0.000 1.076 115 L CA 2.028 56.633 54.840 -0.392 0.000 0.749 115 L CB -0.632 40.858 42.059 -0.950 0.000 0.893 115 L HN 0.401 nan 8.230 nan 0.000 0.432 116 Q N 0.188 119.872 119.800 -0.193 0.000 2.046 116 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 116 Q C 2.228 178.239 176.000 0.018 0.000 0.975 116 Q CA 2.310 58.195 55.803 0.137 0.000 0.836 116 Q CB -0.133 28.753 28.738 0.248 0.000 0.896 116 Q HN 0.357 nan 8.270 nan 0.000 0.428 117 S N 0.305 115.970 115.700 -0.059 0.000 2.356 117 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 117 S C 1.709 176.204 174.600 -0.176 0.000 1.032 117 S CA 1.599 59.742 58.200 -0.095 0.000 1.005 117 S CB -0.180 62.952 63.200 -0.114 0.000 0.867 117 S HN 0.401 nan 8.310 nan 0.000 0.449 118 K N -0.016 120.193 120.400 -0.318 0.000 2.262 118 K HA 0.092 4.412 4.320 -0.001 0.000 0.200 118 K C 0.118 176.310 176.600 -0.679 0.000 1.049 118 K CA 0.658 56.614 56.287 -0.553 0.000 0.979 118 K CB 0.174 32.165 32.500 -0.848 0.000 0.773 118 K HN 0.411 nan 8.250 nan 0.000 0.474 119 H N -0.114 118.943 119.070 -0.022 0.000 2.624 119 H HA 0.155 4.711 4.556 -0.001 0.000 0.233 119 H C -2.162 173.223 175.328 0.095 0.000 1.376 119 H CA -1.675 54.387 56.048 0.022 0.000 1.137 119 H CB 0.659 30.424 29.762 0.005 0.000 1.867 119 H HN 0.052 nan 8.280 nan 0.000 0.547 120 P HA -0.125 nan 4.420 nan 0.000 0.215 120 P C 1.863 179.251 177.300 0.147 0.000 1.153 120 P CA 1.351 64.542 63.100 0.152 0.000 0.853 120 P CB 0.004 31.750 31.700 0.078 0.000 0.788 121 G N 0.352 109.221 108.800 0.115 0.000 2.450 121 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 121 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 121 G C 1.129 176.094 174.900 0.108 0.000 1.130 121 G CA 0.905 46.058 45.100 0.089 0.000 0.760 121 G HN 0.266 nan 8.290 nan 0.000 0.557 122 D N -1.038 119.457 120.400 0.157 0.000 2.417 122 D HA 0.061 4.701 4.640 -0.001 0.000 0.207 122 D C -0.044 176.401 176.300 0.242 0.000 1.075 122 D CA -0.309 53.782 54.000 0.151 0.000 0.851 122 D CB 0.413 41.278 40.800 0.109 0.000 0.976 122 D HN 0.257 nan 8.370 nan 0.000 0.505 123 F N 2.731 122.720 119.950 0.065 0.000 2.508 123 F HA 0.432 4.959 4.527 -0.001 0.000 0.329 123 F C 0.884 176.706 175.800 0.038 0.000 1.198 123 F CA -0.980 57.055 58.000 0.059 0.000 1.268 123 F CB 0.139 39.192 39.000 0.088 0.000 1.584 123 F HN -0.255 nan 8.300 nan 0.000 0.570 124 G N 0.887 109.640 108.800 -0.078 0.000 2.553 124 G HA2 0.362 4.321 3.960 -0.001 0.000 0.278 124 G HA3 0.362 4.321 3.960 -0.001 0.000 0.278 124 G C 1.056 175.818 174.900 -0.229 0.000 1.349 124 G CA -0.059 44.972 45.100 -0.116 0.000 1.037 124 G HN 0.578 nan 8.290 nan 0.000 0.508 125 A N -0.643 122.088 122.820 -0.149 0.000 1.892 125 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 125 A C 2.045 179.527 177.584 -0.170 0.000 1.188 125 A CA 2.476 54.423 52.037 -0.149 0.000 0.631 125 A CB -0.615 18.332 19.000 -0.088 0.000 0.822 125 A HN 0.528 nan 8.150 nan 0.000 0.447 126 D N -0.344 119.977 120.400 -0.132 0.000 2.097 126 D HA -0.002 4.638 4.640 -0.001 0.000 0.197 126 D C 2.310 178.527 176.300 -0.140 0.000 0.984 126 D CA 1.635 55.568 54.000 -0.113 0.000 0.826 126 D CB -0.470 40.289 40.800 -0.069 0.000 0.973 126 D HN 0.395 nan 8.370 nan 0.000 0.460 127 A N 0.577 123.299 122.820 -0.163 0.000 1.902 127 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 127 A C 2.113 179.471 177.584 -0.377 0.000 1.181 127 A CA 1.592 53.537 52.037 -0.153 0.000 0.623 127 A CB -0.666 18.312 19.000 -0.037 0.000 0.818 127 A HN 0.229 nan 8.150 nan 0.000 0.443 128 Q N -0.752 118.612 119.800 -0.726 0.000 2.061 128 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 128 Q C 2.221 178.068 176.000 -0.254 0.000 0.984 128 Q CA 1.486 56.856 55.803 -0.723 0.000 0.846 128 Q CB -0.520 27.886 28.738 -0.554 0.000 0.902 128 Q HN 0.682 nan 8.270 nan 0.000 0.421 129 G N 0.409 109.094 108.800 -0.193 0.000 2.422 129 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 129 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 129 G C 1.468 176.306 174.900 -0.104 0.000 1.146 129 G CA 0.827 45.858 45.100 -0.116 0.000 0.769 129 G HN 0.423 nan 8.290 nan 0.000 0.547 130 A N 0.372 123.125 122.820 -0.112 0.000 1.873 130 A HA 0.021 4.340 4.320 -0.001 0.000 0.215 130 A C 2.314 179.835 177.584 -0.105 0.000 1.186 130 A CA 2.185 54.141 52.037 -0.134 0.000 0.616 130 A CB -0.392 18.541 19.000 -0.111 0.000 0.823 130 A HN 0.372 nan 8.150 nan 0.000 0.442 131 M N 0.483 120.086 119.600 0.005 0.000 2.108 131 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 131 M C 2.284 178.617 176.300 0.054 0.000 1.066 131 M CA 2.312 57.672 55.300 0.101 0.000 1.107 131 M CB -0.521 32.286 32.600 0.347 0.000 1.356 131 M HN 0.479 nan 8.290 nan 0.000 0.406 132 S N -0.706 115.014 115.700 0.034 0.000 2.406 132 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 132 S C 1.976 176.566 174.600 -0.017 0.000 1.020 132 S CA 1.308 59.523 58.200 0.026 0.000 0.965 132 S CB -0.286 62.928 63.200 0.023 0.000 0.798 132 S HN 0.616 nan 8.310 nan 0.000 0.488 133 K N 0.736 121.094 120.400 -0.071 0.000 2.148 133 K HA 0.159 4.478 4.320 -0.001 0.000 0.204 133 K C 2.392 178.923 176.600 -0.116 0.000 1.050 133 K CA 0.944 57.172 56.287 -0.099 0.000 0.942 133 K CB -0.359 32.038 32.500 -0.171 0.000 0.724 133 K HN 0.483 nan 8.250 nan 0.000 0.446 134 A N 1.125 123.843 122.820 -0.170 0.000 1.877 134 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 134 A C 2.035 179.632 177.584 0.023 0.000 1.186 134 A CA 1.239 53.178 52.037 -0.163 0.000 0.620 134 A CB -0.537 18.336 19.000 -0.212 0.000 0.822 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 L N -0.249 120.996 121.223 0.036 0.000 2.109 135 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 135 L C 2.587 179.539 176.870 0.138 0.000 1.086 135 L CA 1.322 56.228 54.840 0.110 0.000 0.760 135 L CB -0.621 41.484 42.059 0.077 0.000 0.910 135 L HN 0.539 nan 8.230 nan 0.000 0.437 136 E N 0.268 120.503 120.200 0.059 0.000 2.110 136 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 136 E C 2.148 178.767 176.600 0.032 0.000 0.988 136 E CA 1.045 57.466 56.400 0.034 0.000 0.804 136 E CB -0.373 29.330 29.700 0.004 0.000 0.745 136 E HN 0.290 nan 8.360 nan 0.000 0.458 137 L N 1.352 122.611 121.223 0.060 0.000 1.989 137 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 137 L C 2.295 179.221 176.870 0.093 0.000 1.071 137 L CA 1.703 56.602 54.840 0.097 0.000 0.749 137 L CB -0.769 41.383 42.059 0.156 0.000 0.890 137 L HN 0.123 nan 8.230 nan 0.000 0.431 138 F N 0.566 120.511 119.950 -0.008 0.000 2.069 138 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 138 F C 2.568 178.297 175.800 -0.118 0.000 1.113 138 F CA 2.031 59.959 58.000 -0.120 0.000 1.214 138 F CB -0.471 38.447 39.000 -0.137 0.000 0.978 138 F HN 0.030 nan 8.300 nan 0.000 0.474 139 R N 0.521 120.789 120.500 -0.386 0.000 2.083 139 R HA -0.215 4.125 4.340 -0.001 0.000 0.237 139 R C 2.071 178.155 176.300 -0.360 0.000 1.137 139 R CA 2.102 57.950 56.100 -0.419 0.000 0.951 139 R CB -1.074 29.139 30.300 -0.145 0.000 0.851 139 R HN 0.519 nan 8.270 nan 0.000 0.434 140 N N 0.227 118.805 118.700 -0.204 0.000 2.069 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 140 N C 1.253 176.672 175.510 -0.151 0.000 1.031 140 N CA 1.290 54.257 53.050 -0.139 0.000 0.852 140 N CB -0.118 38.332 38.487 -0.062 0.000 1.018 140 N HN 0.157 nan 8.380 nan 0.000 0.423 141 D N 0.356 120.667 120.400 -0.148 0.000 2.144 141 D HA -0.082 4.558 4.640 -0.001 0.000 0.199 141 D C 1.965 178.145 176.300 -0.199 0.000 0.984 141 D CA 0.853 54.793 54.000 -0.100 0.000 0.834 141 D CB -0.038 40.780 40.800 0.031 0.000 0.955 141 D HN 0.220 nan 8.370 nan 0.000 0.465 142 M N 0.252 119.607 119.600 -0.408 0.000 2.099 142 M HA -0.006 4.473 4.480 -0.001 0.000 0.262 142 M C 2.287 178.313 176.300 -0.457 0.000 1.067 142 M CA 0.785 55.803 55.300 -0.470 0.000 1.124 142 M CB -0.952 31.196 32.600 -0.754 0.000 1.353 142 M HN -0.025 nan 8.290 nan 0.000 0.410 143 A N 0.214 122.764 122.820 -0.449 0.000 1.978 143 A HA -0.025 4.294 4.320 -0.001 0.000 0.220 143 A C 2.384 179.915 177.584 -0.089 0.000 1.170 143 A CA 2.017 53.850 52.037 -0.340 0.000 0.636 143 A CB -0.821 18.036 19.000 -0.239 0.000 0.810 143 A HN 0.492 nan 8.150 nan 0.000 0.448 144 A N -0.679 122.103 122.820 -0.064 0.000 1.930 144 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 144 A C 2.141 179.762 177.584 0.061 0.000 1.175 144 A CA 1.729 53.769 52.037 0.005 0.000 0.627 144 A CB -0.323 18.677 19.000 -0.001 0.000 0.815 144 A HN 0.306 nan 8.150 nan 0.000 0.443 145 K N -1.166 119.280 120.400 0.076 0.000 2.097 145 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 145 K C 1.812 178.568 176.600 0.261 0.000 1.050 145 K CA 1.140 57.512 56.287 0.141 0.000 0.938 145 K CB -0.530 32.047 32.500 0.129 0.000 0.718 145 K HN 0.564 nan 8.250 nan 0.000 0.442 146 Y N 1.884 122.204 120.300 0.034 0.000 2.070 146 Y HA -0.218 4.331 4.550 -0.001 0.000 0.280 146 Y C 2.236 178.214 175.900 0.129 0.000 1.148 146 Y CA 1.265 59.422 58.100 0.094 0.000 1.125 146 Y CB -0.420 38.067 38.460 0.045 0.000 0.975 146 Y HN -0.011 nan 8.280 nan 0.000 0.492 147 K N 0.290 120.835 120.400 0.242 0.000 2.113 147 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 147 K C 1.805 178.448 176.600 0.072 0.000 1.047 147 K CA 1.894 58.255 56.287 0.124 0.000 0.928 147 K CB -0.437 32.111 32.500 0.079 0.000 0.716 147 K HN 0.664 nan 8.250 nan 0.000 0.446 148 E N 0.587 120.836 120.200 0.082 0.000 2.442 148 E HA -0.033 4.316 4.350 -0.001 0.000 0.195 148 E C 1.728 178.349 176.600 0.035 0.000 1.030 148 E CA 0.165 56.591 56.400 0.044 0.000 0.869 148 E CB -0.003 29.726 29.700 0.049 0.000 0.857 148 E HN 0.159 nan 8.360 nan 0.000 0.505 149 L N 0.610 121.885 121.223 0.085 0.000 2.554 149 L HA 0.163 4.503 4.340 -0.001 0.000 0.226 149 L C 0.993 177.780 176.870 -0.139 0.000 1.137 149 L CA 0.734 55.632 54.840 0.096 0.000 0.863 149 L CB -0.194 42.030 42.059 0.275 0.000 0.985 149 L HN 0.520 nan 8.230 nan 0.000 0.451 150 G N 0.449 109.162 108.800 -0.145 0.000 2.291 150 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.271 150 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.271 150 G C -0.317 174.335 174.900 -0.412 0.000 1.099 150 G CA -0.115 44.830 45.100 -0.258 0.000 0.919 150 G HN 0.212 nan 8.290 nan 0.000 0.496 151 F N -1.336 118.588 119.950 -0.045 0.000 2.679 151 F HA 0.896 5.423 4.527 -0.000 0.000 0.341 151 F C 0.476 176.276 175.800 -0.001 0.000 1.095 151 F CA -0.742 57.218 58.000 -0.068 0.000 1.004 151 F CB 1.983 40.880 39.000 -0.173 0.000 1.388 151 F HN 0.315 nan 8.300 nan 0.000 0.505 152 Q N 0.130 120.089 119.800 0.265 0.000 3.603 152 Q HA 0.384 4.724 4.340 -0.001 0.000 0.124 152 Q C -1.468 174.605 176.000 0.121 0.000 0.957 152 Q CA -0.168 55.764 55.803 0.214 0.000 1.302 152 Q CB -0.074 28.785 28.738 0.202 0.000 1.323 152 Q HN 1.101 nan 8.270 nan 0.000 0.602 153 G N 0.000 108.869 108.800 0.115 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.125 45.100 0.041 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925