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 1j40_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.438 124.673 121.223 0.021 0.000 2.315 2 L HA 0.472 4.812 4.340 0.000 0.000 0.283 2 L C 0.930 177.811 176.870 0.020 0.000 1.089 2 L CA 0.114 54.975 54.840 0.034 0.000 0.833 2 L CB 1.364 43.462 42.059 0.065 0.000 1.170 2 L HN 0.909 nan 8.230 nan 0.000 0.442 3 S N 3.107 118.815 115.700 0.013 0.000 2.614 3 S HA 0.294 4.764 4.470 0.000 0.000 0.265 3 S C -1.791 172.811 174.600 0.004 0.000 1.303 3 S CA -1.152 57.051 58.200 0.006 0.000 1.000 3 S CB 1.006 64.207 63.200 0.001 0.000 0.935 3 S HN 0.379 nan 8.310 nan 0.000 0.551 4 P HA -0.124 nan 4.420 nan 0.000 0.216 4 P C 1.581 178.878 177.300 -0.005 0.000 1.154 4 P CA 2.112 65.210 63.100 -0.003 0.000 0.865 4 P CB -0.273 31.425 31.700 -0.003 0.000 0.789 5 A N -0.328 122.489 122.820 -0.005 0.000 1.902 5 A HA -0.222 4.098 4.320 0.000 0.000 0.217 5 A C 2.030 179.609 177.584 -0.007 0.000 1.181 5 A CA 2.008 54.041 52.037 -0.007 0.000 0.623 5 A CB -1.351 17.644 19.000 -0.007 0.000 0.818 5 A HN 0.105 nan 8.150 nan 0.000 0.443 6 D N -0.044 120.355 120.400 -0.002 0.000 2.097 6 D HA -0.136 4.504 4.640 0.000 0.000 0.195 6 D C 1.931 178.222 176.300 -0.015 0.000 0.989 6 D CA 1.479 55.480 54.000 0.002 0.000 0.827 6 D CB -0.283 40.531 40.800 0.023 0.000 0.966 6 D HN 0.504 nan 8.370 nan 0.000 0.456 7 K N 0.150 120.541 120.400 -0.015 0.000 2.057 7 K HA -0.083 4.238 4.320 0.000 0.000 0.207 7 K C 2.241 178.814 176.600 -0.045 0.000 1.049 7 K CA 1.230 57.495 56.287 -0.036 0.000 0.931 7 K CB -0.268 32.221 32.500 -0.018 0.000 0.714 7 K HN 0.038 nan 8.250 nan 0.000 0.440 8 T N 1.617 116.156 114.554 -0.026 0.000 2.684 8 T HA -0.134 4.216 4.350 0.000 0.000 0.267 8 T C 1.607 176.296 174.700 -0.019 0.000 1.036 8 T CA 1.578 63.666 62.100 -0.020 0.000 1.148 8 T CB -0.297 68.564 68.868 -0.011 0.000 0.863 8 T HN 0.208 nan 8.240 nan 0.000 0.436 9 N N 0.752 119.442 118.700 -0.018 0.000 2.120 9 N HA -0.054 4.686 4.740 0.000 0.000 0.188 9 N C 1.983 177.485 175.510 -0.014 0.000 1.024 9 N CA 0.753 53.798 53.050 -0.009 0.000 0.852 9 N CB -0.785 37.697 38.487 -0.007 0.000 1.003 9 N HN 0.209 nan 8.380 nan 0.000 0.424 10 V N 1.497 121.371 119.914 -0.067 0.000 2.358 10 V HA -0.180 3.940 4.120 0.000 0.000 0.246 10 V C 2.203 178.238 176.094 -0.099 0.000 1.047 10 V CA 1.475 63.681 62.300 -0.156 0.000 1.035 10 V CB -0.351 31.224 31.823 -0.413 0.000 0.658 10 V HN 0.283 nan 8.190 nan 0.000 0.452 11 K N 0.094 120.445 120.400 -0.081 0.000 2.057 11 K HA -0.118 4.202 4.320 0.000 0.000 0.207 11 K C 2.307 178.930 176.600 0.038 0.000 1.049 11 K CA 1.460 57.735 56.287 -0.020 0.000 0.931 11 K CB -0.404 32.078 32.500 -0.030 0.000 0.714 11 K HN 0.473 nan 8.250 nan 0.000 0.440 12 A N 1.404 124.240 122.820 0.026 0.000 1.877 12 A HA -0.118 4.202 4.320 0.000 0.000 0.216 12 A C 2.361 179.985 177.584 0.067 0.000 1.186 12 A CA 1.869 53.929 52.037 0.039 0.000 0.620 12 A CB -0.746 18.270 19.000 0.026 0.000 0.822 12 A HN 0.336 nan 8.150 nan 0.000 0.443 13 A N -1.690 121.186 122.820 0.093 0.000 1.877 13 A HA -0.189 4.131 4.320 0.000 0.000 0.216 13 A C 2.166 179.856 177.584 0.177 0.000 1.186 13 A CA 1.337 53.458 52.037 0.141 0.000 0.620 13 A CB -0.877 18.231 19.000 0.181 0.000 0.822 13 A HN 0.820 nan 8.150 nan 0.000 0.443 14 W N 0.563 121.852 121.300 -0.018 0.000 2.436 14 W HA -0.079 4.581 4.660 0.000 0.000 0.284 14 W C 2.122 178.638 176.519 -0.006 0.000 1.225 14 W CA 1.101 58.439 57.345 -0.012 0.000 1.271 14 W CB -0.214 29.205 29.460 -0.069 0.000 1.114 14 W HN 0.425 nan 8.180 nan 0.000 0.559 15 G N 0.978 109.842 108.800 0.105 0.000 2.418 15 G HA2 -0.361 3.599 3.960 0.000 0.000 0.217 15 G HA3 -0.361 3.599 3.960 0.000 0.000 0.217 15 G C 1.407 176.288 174.900 -0.031 0.000 1.158 15 G CA 1.458 46.574 45.100 0.026 0.000 0.771 15 G HN 0.160 nan 8.290 nan 0.000 0.545 16 K N 0.441 120.835 120.400 -0.011 0.000 2.032 16 K HA -0.042 4.278 4.320 0.000 0.000 0.209 16 K C 2.474 179.038 176.600 -0.060 0.000 1.048 16 K CA 1.445 57.724 56.287 -0.013 0.000 0.927 16 K CB -0.759 31.756 32.500 0.024 0.000 0.712 16 K HN 0.149 nan 8.250 nan 0.000 0.441 17 V N 0.285 120.109 119.914 -0.151 0.000 2.282 17 V HA -0.186 3.934 4.120 0.000 0.000 0.249 17 V C 1.832 177.725 176.094 -0.334 0.000 1.057 17 V CA 1.804 63.921 62.300 -0.305 0.000 1.032 17 V CB -1.552 29.862 31.823 -0.682 0.000 0.645 17 V HN 0.765 nan 8.190 nan 0.000 0.447 18 G N 0.047 108.646 108.800 -0.335 0.000 2.634 18 G HA2 -0.358 3.602 3.960 0.000 0.000 0.309 18 G HA3 -0.358 3.602 3.960 0.000 0.000 0.309 18 G C 1.092 175.810 174.900 -0.305 0.000 1.265 18 G CA 0.805 45.759 45.100 -0.243 0.000 0.998 18 G HN 1.233 nan 8.290 nan 0.000 0.551 19 A N -1.169 121.476 122.820 -0.292 0.000 2.172 19 A HA 0.117 4.437 4.320 0.000 0.000 0.216 19 A C 1.774 179.075 177.584 -0.471 0.000 1.154 19 A CA 1.876 53.712 52.037 -0.335 0.000 0.701 19 A CB -0.517 18.295 19.000 -0.313 0.000 0.789 19 A HN 0.711 nan 8.150 nan 0.000 0.465 20 H N -0.658 118.114 119.070 -0.496 0.000 2.556 20 H HA 0.150 4.706 4.556 0.000 0.000 0.268 20 H C 2.306 177.079 175.328 -0.926 0.000 0.996 20 H CA 0.708 56.281 56.048 -0.790 0.000 1.157 20 H CB -0.116 28.913 29.762 -1.222 0.000 1.355 20 H HN 0.576 nan 8.280 nan 0.000 0.597 21 A N 0.946 123.423 122.820 -0.571 0.000 1.883 21 A HA -0.153 4.167 4.320 0.000 0.000 0.217 21 A C 2.809 180.287 177.584 -0.177 0.000 1.186 21 A CA 1.687 53.453 52.037 -0.450 0.000 0.624 21 A CB -1.117 17.704 19.000 -0.297 0.000 0.822 21 A HN 0.456 nan 8.150 nan 0.000 0.444 22 G N -0.586 108.134 108.800 -0.134 0.000 2.421 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 22 G C 1.490 176.370 174.900 -0.032 0.000 1.171 22 G CA 1.159 46.231 45.100 -0.046 0.000 0.775 22 G HN 0.701 nan 8.290 nan 0.000 0.543 23 E N -0.579 119.571 120.200 -0.083 0.000 2.058 23 E HA -0.214 4.136 4.350 0.000 0.000 0.194 23 E C 2.190 178.862 176.600 0.120 0.000 0.997 23 E CA 1.127 57.525 56.400 -0.004 0.000 0.801 23 E CB -0.253 29.436 29.700 -0.017 0.000 0.746 23 E HN 0.489 nan 8.360 nan 0.000 0.450 24 Y N 0.131 120.364 120.300 -0.112 0.000 2.242 24 Y HA 0.022 4.572 4.550 0.000 0.000 0.291 24 Y C 2.531 178.417 175.900 -0.023 0.000 1.137 24 Y CA 0.932 58.962 58.100 -0.115 0.000 1.181 24 Y CB -1.288 37.058 38.460 -0.191 0.000 0.989 24 Y HN 0.184 nan 8.280 nan 0.000 0.527 25 G N -0.170 108.729 108.800 0.164 0.000 2.440 25 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 25 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 25 G C 1.978 176.911 174.900 0.054 0.000 1.154 25 G CA 1.296 46.467 45.100 0.119 0.000 0.767 25 G HN 0.450 nan 8.290 nan 0.000 0.552 26 A N 0.604 123.455 122.820 0.052 0.000 1.902 26 A HA -0.018 4.302 4.320 0.000 0.000 0.217 26 A C 2.157 179.744 177.584 0.004 0.000 1.181 26 A CA 2.007 54.062 52.037 0.031 0.000 0.623 26 A CB -0.471 18.552 19.000 0.038 0.000 0.818 26 A HN 0.489 nan 8.150 nan 0.000 0.443 27 E N -0.091 120.129 120.200 0.033 0.000 2.077 27 E HA -0.136 4.214 4.350 0.000 0.000 0.193 27 E C 2.108 178.689 176.600 -0.031 0.000 0.989 27 E CA 1.057 57.466 56.400 0.015 0.000 0.800 27 E CB -0.253 29.481 29.700 0.056 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 0.949 123.756 122.820 -0.022 0.000 1.902 28 A HA -0.137 4.183 4.320 0.000 0.000 0.217 28 A C 2.190 179.687 177.584 -0.145 0.000 1.181 28 A CA 1.071 53.077 52.037 -0.052 0.000 0.623 28 A CB -0.603 18.398 19.000 0.001 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -0.768 120.329 121.223 -0.210 0.000 2.017 29 L HA -0.211 4.129 4.340 0.000 0.000 0.208 29 L C 2.704 179.162 176.870 -0.687 0.000 1.073 29 L CA 1.866 56.387 54.840 -0.531 0.000 0.745 29 L CB -0.528 41.261 42.059 -0.450 0.000 0.894 29 L HN 0.601 nan 8.230 nan 0.000 0.432 30 E N 0.572 120.608 120.200 -0.273 0.000 2.058 30 E HA -0.260 4.090 4.350 0.000 0.000 0.194 30 E C 2.348 178.908 176.600 -0.067 0.000 0.997 30 E CA 1.311 57.663 56.400 -0.080 0.000 0.801 30 E CB 0.068 29.766 29.700 -0.004 0.000 0.746 30 E HN 0.389 nan 8.360 nan 0.000 0.450 31 R N -0.020 120.427 120.500 -0.087 0.000 2.081 31 R HA -0.130 4.210 4.340 0.000 0.000 0.235 31 R C 2.574 178.853 176.300 -0.035 0.000 1.131 31 R CA 1.773 57.839 56.100 -0.057 0.000 0.960 31 R CB -0.354 29.910 30.300 -0.060 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.436 32 M N 0.013 119.575 119.600 -0.064 0.000 2.086 32 M HA -0.168 4.312 4.480 0.000 0.000 0.261 32 M C 1.364 177.747 176.300 0.138 0.000 1.067 32 M CA 1.756 57.101 55.300 0.074 0.000 1.116 32 M CB -0.016 32.534 32.600 -0.083 0.000 1.348 32 M HN 0.023 nan 8.290 nan 0.000 0.407 33 F N 0.676 120.662 119.950 0.059 0.000 2.171 33 F HA -0.154 4.373 4.527 0.000 0.000 0.300 33 F C 2.111 177.925 175.800 0.022 0.000 1.090 33 F CA 1.171 59.193 58.000 0.035 0.000 1.293 33 F CB -1.169 37.816 39.000 -0.025 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.464 119.860 121.223 0.170 0.000 2.044 34 L HA -0.148 4.192 4.340 0.000 0.000 0.205 34 L C 2.447 179.289 176.870 -0.047 0.000 1.075 34 L CA 1.180 56.055 54.840 0.059 0.000 0.747 34 L CB -0.764 41.312 42.059 0.029 0.000 0.903 34 L HN 0.004 nan 8.230 nan 0.000 0.435 35 S N -0.831 114.769 115.700 -0.168 0.000 2.395 35 S HA 0.024 4.494 4.470 0.000 0.000 0.225 35 S C 0.315 174.495 174.600 -0.699 0.000 1.027 35 S CA 0.871 58.757 58.200 -0.523 0.000 0.965 35 S CB 0.043 62.748 63.200 -0.825 0.000 0.812 35 S HN 0.182 nan 8.310 nan 0.000 0.482 36 F N 0.671 120.683 119.950 0.103 0.000 2.550 36 F HA 0.403 4.930 4.527 0.000 0.000 0.348 36 F C -2.326 173.559 175.800 0.142 0.000 1.219 36 F CA -2.460 55.606 58.000 0.110 0.000 1.203 36 F CB 1.041 40.106 39.000 0.109 0.000 1.436 36 F HN -0.047 nan 8.300 nan 0.000 0.541 37 P HA -0.157 nan 4.420 nan 0.000 0.221 37 P C 1.803 179.214 177.300 0.185 0.000 1.145 37 P CA 1.568 64.775 63.100 0.178 0.000 0.795 37 P CB -0.149 31.612 31.700 0.101 0.000 0.775 38 T N -3.366 111.307 114.554 0.197 0.000 2.897 38 T HA -0.181 4.169 4.350 0.000 0.000 0.271 38 T C 1.688 176.523 174.700 0.225 0.000 1.084 38 T CA 1.973 64.172 62.100 0.164 0.000 1.123 38 T CB -1.844 67.117 68.868 0.153 0.000 0.865 38 T HN 0.255 nan 8.240 nan 0.000 0.496 39 T N 0.071 114.830 114.554 0.341 0.000 2.962 39 T HA 0.020 4.370 4.350 0.000 0.000 0.270 39 T C 1.778 176.807 174.700 0.549 0.000 1.088 39 T CA 0.753 63.150 62.100 0.494 0.000 1.127 39 T CB -0.487 68.674 68.868 0.488 0.000 0.883 39 T HN 0.464 nan 8.240 nan 0.000 0.493 40 K N 1.311 121.897 120.400 0.309 0.000 2.362 40 K HA -0.042 4.278 4.320 0.000 0.000 0.200 40 K C 2.549 179.191 176.600 0.070 0.000 1.046 40 K CA 1.433 57.761 56.287 0.068 0.000 0.952 40 K CB -0.407 32.031 32.500 -0.102 0.000 0.753 40 K HN 0.690 nan 8.250 nan 0.000 0.466 41 T N -1.757 112.802 114.554 0.008 0.000 2.977 41 T HA -0.162 4.188 4.350 0.000 0.000 0.271 41 T C 1.413 175.910 174.700 -0.338 0.000 1.105 41 T CA 0.929 62.912 62.100 -0.195 0.000 1.116 41 T CB -0.298 68.375 68.868 -0.325 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N -0.114 120.184 120.300 -0.004 0.000 2.511 42 Y HA 0.421 4.971 4.550 0.000 0.000 0.279 42 Y C 0.573 176.134 175.900 -0.564 0.000 1.157 42 Y CA -0.849 57.090 58.100 -0.267 0.000 1.300 42 Y CB 0.050 38.300 38.460 -0.349 0.000 1.052 42 Y HN 0.262 nan 8.280 nan 0.000 0.529 43 F N -0.029 119.864 119.950 -0.095 0.000 2.841 43 F HA 0.329 4.856 4.527 0.000 0.000 0.358 43 F C -1.691 173.996 175.800 -0.188 0.000 1.261 43 F CA -1.895 55.894 58.000 -0.351 0.000 1.233 43 F CB 0.449 39.027 39.000 -0.703 0.000 1.008 43 F HN -0.107 nan 8.300 nan 0.000 0.507 44 P HA -0.176 nan 4.420 nan 0.000 0.223 44 P C 1.259 178.657 177.300 0.163 0.000 1.151 44 P CA 1.538 64.695 63.100 0.095 0.000 0.787 44 P CB -0.153 31.580 31.700 0.055 0.000 0.788 45 H N -2.636 116.489 119.070 0.091 0.000 2.551 45 H HA 0.141 4.697 4.556 0.000 0.000 0.266 45 H C 0.267 175.780 175.328 0.309 0.000 0.977 45 H CA -0.396 55.745 56.048 0.155 0.000 1.163 45 H CB -0.913 28.929 29.762 0.132 0.000 1.381 45 H HN -0.002 nan 8.280 nan 0.000 0.581 46 F N 2.426 122.173 119.950 -0.338 0.000 2.371 46 F HA 0.181 4.708 4.527 0.000 0.000 0.329 46 F C 0.566 176.299 175.800 -0.112 0.000 1.107 46 F CA -1.451 56.411 58.000 -0.231 0.000 1.137 46 F CB 0.936 39.822 39.000 -0.189 0.000 1.214 46 F HN 0.037 nan 8.300 nan 0.000 0.536 47 D N 2.563 122.967 120.400 0.007 0.000 2.339 47 D HA 0.151 4.791 4.640 0.000 0.000 0.256 47 D C 0.105 176.421 176.300 0.026 0.000 1.214 47 D CA 0.321 54.319 54.000 -0.003 0.000 0.877 47 D CB 0.330 41.100 40.800 -0.049 0.000 1.111 47 D HN 0.476 nan 8.370 nan 0.000 0.478 48 L N 2.894 124.125 121.223 0.014 0.000 2.818 48 L HA 0.136 4.476 4.340 0.000 0.000 0.243 48 L C 0.897 177.776 176.870 0.015 0.000 1.185 48 L CA -0.406 54.427 54.840 -0.012 0.000 0.988 48 L CB -0.297 41.689 42.059 -0.121 0.000 1.292 48 L HN 0.369 nan 8.230 nan 0.000 0.519 49 S N -1.818 113.898 115.700 0.026 0.000 2.580 49 S HA -0.030 4.440 4.470 0.000 0.000 0.266 49 S C 0.127 174.774 174.600 0.079 0.000 1.354 49 S CA -0.362 57.870 58.200 0.054 0.000 1.008 49 S CB 0.384 63.612 63.200 0.046 0.000 0.898 49 S HN 0.351 nan 8.310 nan 0.000 0.555 50 H N 0.468 119.552 119.070 0.022 0.000 3.034 50 H HA 0.378 4.934 4.556 0.000 0.000 0.324 50 H C 1.614 176.958 175.328 0.028 0.000 1.015 50 H CA 1.492 57.557 56.048 0.028 0.000 1.429 50 H CB -0.343 29.431 29.762 0.021 0.000 1.429 50 H HN 1.208 nan 8.280 nan 0.000 0.585 51 G N 3.416 111.946 108.800 -0.451 0.000 2.168 51 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 51 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 51 G C 0.432 175.279 174.900 -0.089 0.000 0.997 51 G CA 0.529 45.468 45.100 -0.268 0.000 0.708 51 G HN 0.929 nan 8.290 nan 0.000 0.520 52 S N -0.014 115.656 115.700 -0.050 0.000 2.784 52 S HA 0.363 4.833 4.470 0.000 0.000 0.322 52 S C 1.965 176.550 174.600 -0.025 0.000 1.234 52 S CA 0.757 58.945 58.200 -0.020 0.000 1.064 52 S CB 0.540 63.742 63.200 0.004 0.000 0.787 52 S HN 1.754 nan 8.310 nan 0.000 0.506 53 A N 4.424 127.222 122.820 -0.036 0.000 1.972 53 A HA -0.138 4.182 4.320 0.000 0.000 0.219 53 A C 2.151 179.699 177.584 -0.059 0.000 1.169 53 A CA 1.767 53.781 52.037 -0.037 0.000 0.635 53 A CB -0.671 18.306 19.000 -0.038 0.000 0.810 53 A HN 0.959 nan 8.150 nan 0.000 0.446 54 Q N -0.458 119.267 119.800 -0.126 0.000 2.083 54 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 54 Q C 1.934 177.842 176.000 -0.153 0.000 0.969 54 Q CA 1.633 57.267 55.803 -0.282 0.000 0.838 54 Q CB -0.151 28.253 28.738 -0.556 0.000 0.900 54 Q HN 0.406 nan 8.270 nan 0.000 0.436 55 V N 1.376 121.309 119.914 0.030 0.000 2.343 55 V HA -0.284 3.836 4.120 0.000 0.000 0.247 55 V C 2.142 178.346 176.094 0.185 0.000 1.051 55 V CA 1.997 64.448 62.300 0.252 0.000 1.036 55 V CB -0.460 31.509 31.823 0.244 0.000 0.654 55 V HN 0.333 nan 8.190 nan 0.000 0.451 56 K N 0.151 120.601 120.400 0.083 0.000 2.057 56 K HA -0.099 4.221 4.320 0.000 0.000 0.207 56 K C 2.295 178.940 176.600 0.075 0.000 1.049 56 K CA 1.399 57.722 56.287 0.060 0.000 0.931 56 K CB -0.661 31.851 32.500 0.019 0.000 0.714 56 K HN 0.558 nan 8.250 nan 0.000 0.440 57 G N 0.640 109.483 108.800 0.072 0.000 2.440 57 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 57 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 57 G C 1.326 176.326 174.900 0.167 0.000 1.154 57 G CA 1.263 46.415 45.100 0.086 0.000 0.767 57 G HN 0.335 nan 8.290 nan 0.000 0.552 58 H N 0.776 119.945 119.070 0.166 0.000 2.357 58 H HA 0.023 4.579 4.556 0.000 0.000 0.301 58 H C 2.719 178.161 175.328 0.191 0.000 1.082 58 H CA 1.711 57.920 56.048 0.268 0.000 1.342 58 H CB -0.602 29.466 29.762 0.510 0.000 1.389 58 H HN 0.230 nan 8.280 nan 0.000 0.511 59 G N 0.425 109.277 108.800 0.086 0.000 2.442 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 59 G C 1.728 176.637 174.900 0.015 0.000 1.141 59 G CA 0.907 46.021 45.100 0.022 0.000 0.763 59 G HN 0.449 nan 8.290 nan 0.000 0.554 60 K N 0.595 121.014 120.400 0.030 0.000 2.057 60 K HA -0.081 4.239 4.320 0.000 0.000 0.207 60 K C 2.492 179.112 176.600 0.034 0.000 1.049 60 K CA 1.339 57.645 56.287 0.033 0.000 0.931 60 K CB -0.178 32.342 32.500 0.032 0.000 0.714 60 K HN 0.239 nan 8.250 nan 0.000 0.440 61 K N 0.264 120.671 120.400 0.013 0.000 2.026 61 K HA -0.115 4.205 4.320 0.000 0.000 0.208 61 K C 2.078 178.675 176.600 -0.006 0.000 1.048 61 K CA 1.545 57.841 56.287 0.014 0.000 0.929 61 K CB -0.161 32.361 32.500 0.036 0.000 0.713 61 K HN -0.019 nan 8.250 nan 0.000 0.439 62 V N 1.621 121.477 119.914 -0.095 0.000 2.255 62 V HA -0.294 3.826 4.120 0.000 0.000 0.247 62 V C 2.430 178.571 176.094 0.078 0.000 1.051 62 V CA 2.145 64.426 62.300 -0.032 0.000 1.018 62 V CB -0.805 30.972 31.823 -0.077 0.000 0.641 62 V HN 0.394 nan 8.190 nan 0.000 0.445 63 A N -0.143 122.753 122.820 0.126 0.000 1.908 63 A HA -0.272 4.048 4.320 0.000 0.000 0.218 63 A C 1.985 179.730 177.584 0.268 0.000 1.181 63 A CA 2.170 54.372 52.037 0.274 0.000 0.627 63 A CB -0.693 18.442 19.000 0.224 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.445 64 D N -0.075 120.422 120.400 0.161 0.000 2.144 64 D HA -0.020 4.620 4.640 0.000 0.000 0.199 64 D C 2.220 178.598 176.300 0.130 0.000 0.984 64 D CA 1.444 55.531 54.000 0.145 0.000 0.834 64 D CB -0.411 40.447 40.800 0.097 0.000 0.955 64 D HN 0.423 nan 8.370 nan 0.000 0.465 65 A N 0.492 123.372 122.820 0.100 0.000 1.902 65 A HA -0.120 4.200 4.320 0.000 0.000 0.217 65 A C 2.352 179.966 177.584 0.051 0.000 1.181 65 A CA 0.905 52.985 52.037 0.072 0.000 0.623 65 A CB -0.730 18.308 19.000 0.063 0.000 0.818 65 A HN 0.213 nan 8.150 nan 0.000 0.443 66 L N -0.875 120.371 121.223 0.037 0.000 2.056 66 L HA -0.153 4.188 4.340 0.000 0.000 0.207 66 L C 2.793 179.574 176.870 -0.148 0.000 1.078 66 L CA 1.710 56.495 54.840 -0.090 0.000 0.749 66 L CB -0.962 40.947 42.059 -0.249 0.000 0.901 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 T N -0.556 114.052 114.554 0.090 0.000 2.720 67 T HA -0.228 4.122 4.350 0.000 0.000 0.268 67 T C 1.684 176.460 174.700 0.126 0.000 1.037 67 T CA 1.940 64.171 62.100 0.218 0.000 1.144 67 T CB -0.366 68.744 68.868 0.404 0.000 0.864 67 T HN 0.302 nan 8.240 nan 0.000 0.444 68 N N 1.183 119.966 118.700 0.138 0.000 2.120 68 N HA -0.047 4.693 4.740 0.000 0.000 0.188 68 N C 1.893 177.535 175.510 0.221 0.000 1.024 68 N CA 1.432 54.595 53.050 0.189 0.000 0.852 68 N CB -0.412 38.155 38.487 0.133 0.000 1.003 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N -0.144 122.757 122.820 0.135 0.000 1.933 69 A HA -0.058 4.262 4.320 0.000 0.000 0.218 69 A C 2.385 180.090 177.584 0.202 0.000 1.175 69 A CA 1.496 53.632 52.037 0.165 0.000 0.628 69 A CB -0.852 18.216 19.000 0.113 0.000 0.814 69 A HN 0.183 nan 8.150 nan 0.000 0.444 70 V N -0.129 119.829 119.914 0.072 0.000 2.343 70 V HA -0.257 3.863 4.120 0.000 0.000 0.247 70 V C 2.995 179.065 176.094 -0.040 0.000 1.051 70 V CA 1.944 64.176 62.300 -0.113 0.000 1.036 70 V CB -1.157 30.485 31.823 -0.302 0.000 0.654 70 V HN 0.603 nan 8.190 nan 0.000 0.451 71 A N -1.111 121.707 122.820 -0.003 0.000 2.067 71 A HA -0.164 4.156 4.320 0.000 0.000 0.219 71 A C 1.508 178.899 177.584 -0.322 0.000 1.158 71 A CA 1.452 53.412 52.037 -0.127 0.000 0.661 71 A CB -0.553 18.382 19.000 -0.108 0.000 0.801 71 A HN 0.759 nan 8.150 nan 0.000 0.452 72 H N -2.275 116.811 119.070 0.026 0.000 2.492 72 H HA 0.290 4.846 4.556 -0.000 0.000 0.264 72 H C 1.068 176.417 175.328 0.035 0.000 1.150 72 H CA 0.019 56.083 56.048 0.026 0.000 0.962 72 H CB 0.564 30.341 29.762 0.025 0.000 1.766 72 H HN 0.125 nan 8.280 nan 0.000 0.589 73 V N 0.230 120.196 119.914 0.087 0.000 2.688 73 V HA -0.222 3.898 4.120 0.000 0.000 0.256 73 V C 1.132 177.270 176.094 0.074 0.000 1.084 73 V CA 2.026 64.383 62.300 0.096 0.000 1.103 73 V CB 0.021 31.869 31.823 0.041 0.000 0.688 73 V HN 0.536 nan 8.190 nan 0.000 0.480 74 D N -0.362 120.070 120.400 0.054 0.000 2.277 74 D HA 0.006 4.646 4.640 0.000 0.000 0.208 74 D C 0.758 177.087 176.300 0.048 0.000 0.962 74 D CA 0.949 54.974 54.000 0.041 0.000 0.865 74 D CB 0.084 40.901 40.800 0.027 0.000 0.939 74 D HN 0.492 nan 8.370 nan 0.000 0.510 75 D N -0.276 120.167 120.400 0.072 0.000 2.621 75 D HA 0.140 4.780 4.640 0.000 0.000 0.274 75 D C 1.077 177.410 176.300 0.055 0.000 1.215 75 D CA -0.130 53.903 54.000 0.056 0.000 0.810 75 D CB 0.131 40.964 40.800 0.055 0.000 1.248 75 D HN -0.159 nan 8.370 nan 0.000 0.517 76 M N 0.349 119.973 119.600 0.039 0.000 2.132 76 M HA 0.012 4.492 4.480 0.000 0.000 0.263 76 M C -0.820 175.466 176.300 -0.023 0.000 1.065 76 M CA 1.247 56.557 55.300 0.016 0.000 1.122 76 M CB -1.131 31.467 32.600 -0.003 0.000 1.365 76 M HN 0.134 nan 8.290 nan 0.000 0.411 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.826 178.107 177.300 -0.031 0.000 1.153 77 P CA 1.418 64.494 63.100 -0.039 0.000 0.858 77 P CB -0.139 31.541 31.700 -0.034 0.000 0.789 78 N N -0.957 117.729 118.700 -0.023 0.000 2.171 78 N HA -0.067 4.673 4.740 0.000 0.000 0.184 78 N C 1.704 177.179 175.510 -0.060 0.000 1.021 78 N CA 1.410 54.442 53.050 -0.030 0.000 0.854 78 N CB -1.039 37.437 38.487 -0.017 0.000 0.994 78 N HN -0.014 nan 8.380 nan 0.000 0.426 79 A N 0.014 122.784 122.820 -0.083 0.000 1.972 79 A HA 0.003 4.323 4.320 0.000 0.000 0.219 79 A C 1.757 179.283 177.584 -0.097 0.000 1.169 79 A CA 0.973 52.911 52.037 -0.165 0.000 0.635 79 A CB -0.388 18.495 19.000 -0.195 0.000 0.810 79 A HN 0.272 nan 8.150 nan 0.000 0.446 80 L N 0.128 121.316 121.223 -0.057 0.000 2.667 80 L HA 0.034 4.374 4.340 0.000 0.000 0.232 80 L C 2.422 179.280 176.870 -0.019 0.000 1.138 80 L CA 0.586 55.404 54.840 -0.037 0.000 0.921 80 L CB 0.053 42.078 42.059 -0.056 0.000 1.180 80 L HN 0.547 nan 8.230 nan 0.000 0.487 81 S N 0.941 116.628 115.700 -0.020 0.000 2.359 81 S HA -0.263 4.207 4.470 0.000 0.000 0.224 81 S C 2.159 176.773 174.600 0.023 0.000 1.035 81 S CA 1.342 59.540 58.200 -0.003 0.000 1.018 81 S CB -0.210 62.986 63.200 -0.005 0.000 0.876 81 S HN 0.374 nan 8.310 nan 0.000 0.448 82 A N 1.347 124.182 122.820 0.026 0.000 1.930 82 A HA 0.140 4.460 4.320 0.000 0.000 0.217 82 A C 2.271 179.900 177.584 0.074 0.000 1.175 82 A CA 1.502 53.568 52.037 0.047 0.000 0.627 82 A CB -0.863 18.159 19.000 0.037 0.000 0.815 82 A HN 0.575 nan 8.150 nan 0.000 0.443 83 L N -0.350 120.921 121.223 0.080 0.000 2.056 83 L HA -0.049 4.291 4.340 0.000 0.000 0.207 83 L C 2.574 179.567 176.870 0.205 0.000 1.078 83 L CA 2.414 57.345 54.840 0.151 0.000 0.749 83 L CB -0.714 41.427 42.059 0.137 0.000 0.901 83 L HN 0.335 nan 8.230 nan 0.000 0.433 84 S N -0.952 114.806 115.700 0.096 0.000 2.399 84 S HA -0.179 4.291 4.470 0.000 0.000 0.231 84 S C 1.682 176.323 174.600 0.067 0.000 1.022 84 S CA 1.363 59.603 58.200 0.065 0.000 0.983 84 S CB -0.404 62.786 63.200 -0.016 0.000 0.803 84 S HN 0.559 nan 8.310 nan 0.000 0.480 85 D N 1.092 121.529 120.400 0.061 0.000 2.097 85 D HA -0.078 4.562 4.640 0.000 0.000 0.195 85 D C 1.881 178.212 176.300 0.052 0.000 0.989 85 D CA 0.910 54.947 54.000 0.062 0.000 0.827 85 D CB -0.530 40.359 40.800 0.149 0.000 0.966 85 D HN 0.362 nan 8.370 nan 0.000 0.456 86 L N 0.553 121.831 121.223 0.091 0.000 2.046 86 L HA -0.149 4.191 4.340 0.000 0.000 0.208 86 L C 2.238 179.103 176.870 -0.010 0.000 1.077 86 L CA 1.715 56.586 54.840 0.052 0.000 0.747 86 L CB -0.424 41.662 42.059 0.045 0.000 0.896 86 L HN 0.140 nan 8.230 nan 0.000 0.432 87 H N -0.829 118.258 119.070 0.028 0.000 2.321 87 H HA -0.086 4.470 4.556 0.000 0.000 0.300 87 H C 2.081 177.349 175.328 -0.099 0.000 1.087 87 H CA 1.495 57.586 56.048 0.072 0.000 1.319 87 H CB -0.070 29.830 29.762 0.230 0.000 1.379 87 H HN 0.519 nan 8.280 nan 0.000 0.501 88 A N 0.796 123.558 122.820 -0.096 0.000 1.930 88 A HA -0.167 4.153 4.320 0.000 0.000 0.217 88 A C 1.807 179.082 177.584 -0.515 0.000 1.175 88 A CA 1.478 53.230 52.037 -0.475 0.000 0.627 88 A CB -0.288 18.381 19.000 -0.551 0.000 0.815 88 A HN 0.444 nan 8.150 nan 0.000 0.443 89 H N -2.163 116.855 119.070 -0.087 0.000 2.639 89 H HA 0.203 4.759 4.556 0.000 0.000 0.267 89 H C 1.758 177.034 175.328 -0.087 0.000 0.958 89 H CA 1.381 57.380 56.048 -0.080 0.000 1.221 89 H CB 0.408 30.147 29.762 -0.039 0.000 1.446 89 H HN 0.607 nan 8.280 nan 0.000 0.512 90 K N 0.434 120.828 120.400 -0.010 0.000 2.363 90 K HA 0.184 4.504 4.320 0.000 0.000 0.215 90 K C 1.872 178.414 176.600 -0.096 0.000 1.179 90 K CA 0.081 56.342 56.287 -0.043 0.000 0.856 90 K CB 0.166 32.646 32.500 -0.033 0.000 1.371 90 K HN -0.066 nan 8.250 nan 0.000 0.455 91 L N 0.967 122.107 121.223 -0.139 0.000 1.994 91 L HA 0.016 4.356 4.340 0.000 0.000 0.208 91 L C 0.554 177.362 176.870 -0.104 0.000 1.071 91 L CA 1.228 55.969 54.840 -0.166 0.000 0.745 91 L CB -0.454 41.420 42.059 -0.309 0.000 0.892 91 L HN 0.301 nan 8.230 nan 0.000 0.431 92 R N -0.879 119.543 120.500 -0.130 0.000 3.531 92 R HA -0.128 4.212 4.340 0.000 0.000 0.280 92 R C -0.572 175.749 176.300 0.035 0.000 1.130 92 R CA -0.142 55.850 56.100 -0.180 0.000 0.757 92 R CB -2.206 28.000 30.300 -0.157 0.000 1.218 92 R HN 0.117 nan 8.270 nan 0.000 0.454 93 V N 1.368 121.328 119.914 0.077 0.000 2.572 93 V HA -0.014 4.106 4.120 0.000 0.000 0.291 93 V C 1.227 177.464 176.094 0.239 0.000 1.039 93 V CA -0.025 62.165 62.300 -0.182 0.000 1.055 93 V CB 1.127 32.678 31.823 -0.452 0.000 0.969 93 V HN 0.183 nan 8.190 nan 0.000 0.482 94 D N 6.499 127.037 120.400 0.230 0.000 2.488 94 D HA 0.023 4.663 4.640 0.000 0.000 0.238 94 D C -1.553 174.927 176.300 0.300 0.000 1.138 94 D CA -1.145 53.039 54.000 0.307 0.000 0.873 94 D CB 1.824 42.785 40.800 0.268 0.000 1.183 94 D HN 0.262 nan 8.370 nan 0.000 0.458 95 P HA -0.186 nan 4.420 nan 0.000 0.218 95 P C 1.523 178.942 177.300 0.197 0.000 1.146 95 P CA 1.056 64.241 63.100 0.142 0.000 0.820 95 P CB 0.013 31.651 31.700 -0.103 0.000 0.778 96 V N -2.584 117.405 119.914 0.125 0.000 2.568 96 V HA -0.264 3.856 4.120 0.000 0.000 0.253 96 V C 1.571 177.694 176.094 0.049 0.000 1.072 96 V CA 2.173 64.513 62.300 0.068 0.000 1.084 96 V CB -1.890 29.960 31.823 0.046 0.000 0.676 96 V HN 0.050 nan 8.190 nan 0.000 0.469 97 N N 0.304 119.041 118.700 0.061 0.000 2.331 97 N HA 0.061 4.801 4.740 0.000 0.000 0.180 97 N C 1.414 176.838 175.510 -0.143 0.000 1.019 97 N CA 1.443 54.452 53.050 -0.067 0.000 0.881 97 N CB -0.414 37.982 38.487 -0.152 0.000 0.972 97 N HN 0.551 nan 8.380 nan 0.000 0.435 98 F N 1.401 121.304 119.950 -0.078 0.000 2.171 98 F HA -0.060 4.467 4.527 0.000 0.000 0.300 98 F C 2.017 177.769 175.800 -0.081 0.000 1.090 98 F CA 1.011 58.959 58.000 -0.086 0.000 1.293 98 F CB -0.136 38.787 39.000 -0.128 0.000 1.013 98 F HN -0.043 nan 8.300 nan 0.000 0.486 99 K N 0.214 120.661 120.400 0.079 0.000 2.148 99 K HA -0.096 4.224 4.320 0.000 0.000 0.204 99 K C 1.980 178.550 176.600 -0.050 0.000 1.050 99 K CA 1.093 57.384 56.287 0.007 0.000 0.942 99 K CB -0.341 32.142 32.500 -0.028 0.000 0.724 99 K HN 0.293 nan 8.250 nan 0.000 0.446 100 L N 0.495 121.624 121.223 -0.156 0.000 2.027 100 L HA -0.178 4.162 4.340 0.000 0.000 0.206 100 L C 2.413 179.249 176.870 -0.056 0.000 1.074 100 L CA 0.630 55.286 54.840 -0.306 0.000 0.745 100 L CB -0.502 41.257 42.059 -0.501 0.000 0.898 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 L N -0.522 120.675 121.223 -0.044 0.000 2.056 101 L HA -0.140 4.200 4.340 0.000 0.000 0.207 101 L C 2.593 179.486 176.870 0.038 0.000 1.078 101 L CA 1.676 56.509 54.840 -0.011 0.000 0.749 101 L CB -0.484 41.536 42.059 -0.066 0.000 0.901 101 L HN 0.079 nan 8.230 nan 0.000 0.433 102 S N -1.227 114.506 115.700 0.055 0.000 2.359 102 S HA -0.289 4.181 4.470 0.000 0.000 0.224 102 S C 1.944 176.621 174.600 0.128 0.000 1.035 102 S CA 1.520 59.772 58.200 0.086 0.000 1.018 102 S CB -0.660 62.587 63.200 0.079 0.000 0.876 102 S HN 0.774 nan 8.310 nan 0.000 0.448 103 H N 0.580 119.682 119.070 0.054 0.000 2.319 103 H HA -0.077 4.479 4.556 0.000 0.000 0.299 103 H C 2.100 177.487 175.328 0.098 0.000 1.092 103 H CA 1.841 57.942 56.048 0.089 0.000 1.302 103 H CB -0.745 29.069 29.762 0.087 0.000 1.373 103 H HN 0.374 nan 8.280 nan 0.000 0.497 104 C N 0.140 119.439 119.300 -0.002 0.000 2.435 104 C HA -0.054 4.406 4.460 0.000 0.000 0.279 104 C C 2.729 177.674 174.990 -0.075 0.000 1.321 104 C CA 0.366 59.341 59.018 -0.071 0.000 1.752 104 C CB -1.068 26.701 27.740 0.048 0.000 1.959 104 C HN 0.541 nan 8.230 nan 0.000 0.500 105 L N 0.506 121.729 121.223 -0.000 0.000 2.017 105 L HA -0.077 4.263 4.340 0.000 0.000 0.208 105 L C 2.393 179.279 176.870 0.025 0.000 1.073 105 L CA 1.723 56.598 54.840 0.058 0.000 0.745 105 L CB -1.390 40.750 42.059 0.135 0.000 0.894 105 L HN 0.347 nan 8.230 nan 0.000 0.432 106 L N -1.668 119.559 121.223 0.007 0.000 2.046 106 L HA -0.221 4.119 4.340 0.000 0.000 0.208 106 L C 2.496 179.195 176.870 -0.284 0.000 1.077 106 L CA 0.744 55.568 54.840 -0.026 0.000 0.747 106 L CB -0.587 41.518 42.059 0.077 0.000 0.896 106 L HN 0.069 nan 8.230 nan 0.000 0.432 107 V N -0.498 119.222 119.914 -0.323 0.000 2.343 107 V HA -0.298 3.823 4.120 0.000 0.000 0.247 107 V C 2.559 178.449 176.094 -0.340 0.000 1.051 107 V CA 2.387 64.468 62.300 -0.364 0.000 1.036 107 V CB -0.773 30.841 31.823 -0.348 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.468 114.876 114.554 -0.243 0.000 2.708 108 T HA -0.140 4.210 4.350 0.000 0.000 0.266 108 T C 1.887 176.419 174.700 -0.281 0.000 1.037 108 T CA 1.631 63.604 62.100 -0.211 0.000 1.146 108 T CB -0.316 68.481 68.868 -0.119 0.000 0.865 108 T HN 0.299 nan 8.240 nan 0.000 0.435 109 L N 0.800 121.871 121.223 -0.254 0.000 2.017 109 L HA -0.104 4.236 4.340 0.000 0.000 0.208 109 L C 3.095 179.673 176.870 -0.486 0.000 1.073 109 L CA 1.282 55.977 54.840 -0.242 0.000 0.745 109 L CB -0.765 41.291 42.059 -0.005 0.000 0.894 109 L HN 0.242 nan 8.230 nan 0.000 0.432 110 A N 0.167 122.422 122.820 -0.942 0.000 1.908 110 A HA -0.217 4.103 4.320 0.000 0.000 0.218 110 A C 2.484 179.736 177.584 -0.554 0.000 1.181 110 A CA 1.909 53.233 52.037 -1.188 0.000 0.627 110 A CB -0.748 17.468 19.000 -1.307 0.000 0.818 110 A HN 0.423 nan 8.150 nan 0.000 0.445 111 A N -2.173 120.359 122.820 -0.481 0.000 2.067 111 A HA -0.110 4.210 4.320 0.000 0.000 0.219 111 A C 1.887 179.142 177.584 -0.548 0.000 1.158 111 A CA 1.430 53.189 52.037 -0.463 0.000 0.661 111 A CB -0.581 18.123 19.000 -0.493 0.000 0.801 111 A HN 0.685 nan 8.150 nan 0.000 0.452 112 H N -1.864 116.977 119.070 -0.380 0.000 2.874 112 H HA 0.335 4.891 4.556 0.000 0.000 0.264 112 H C -0.167 175.047 175.328 -0.190 0.000 1.007 112 H CA 0.213 56.056 56.048 -0.342 0.000 1.207 112 H CB 0.503 29.870 29.762 -0.658 0.000 1.487 112 H HN 0.305 nan 8.280 nan 0.000 0.505 113 L N 3.064 124.246 121.223 -0.069 0.000 2.784 113 L HA 0.198 4.538 4.340 0.000 0.000 0.241 113 L C -1.585 175.304 176.870 0.031 0.000 1.352 113 L CA -1.313 53.535 54.840 0.013 0.000 0.911 113 L CB 1.352 43.459 42.059 0.079 0.000 1.227 113 L HN -0.060 nan 8.230 nan 0.000 0.501 114 P HA -0.231 nan 4.420 nan 0.000 0.215 114 P C 1.400 178.735 177.300 0.059 0.000 1.157 114 P CA 1.622 64.730 63.100 0.014 0.000 0.874 114 P CB 0.499 32.191 31.700 -0.014 0.000 0.790 115 A N -0.133 122.718 122.820 0.051 0.000 1.930 115 A HA -0.119 4.201 4.320 0.000 0.000 0.215 115 A C 2.072 179.703 177.584 0.077 0.000 1.176 115 A CA 1.394 53.464 52.037 0.055 0.000 0.632 115 A CB -0.935 18.087 19.000 0.037 0.000 0.819 115 A HN 0.114 nan 8.150 nan 0.000 0.445 116 E N -1.314 118.946 120.200 0.100 0.000 2.299 116 E HA 0.075 4.425 4.350 0.000 0.000 0.193 116 E C 0.258 176.953 176.600 0.158 0.000 0.998 116 E CA 0.118 56.585 56.400 0.112 0.000 0.851 116 E CB -0.135 29.633 29.700 0.114 0.000 0.795 116 E HN 0.519 nan 8.360 nan 0.000 0.492 117 F N 2.652 122.615 119.950 0.022 0.000 2.666 117 F HA 0.096 4.623 4.527 0.000 0.000 0.362 117 F C 0.380 176.211 175.800 0.051 0.000 1.190 117 F CA -0.465 57.552 58.000 0.028 0.000 1.328 117 F CB -0.670 38.322 39.000 -0.013 0.000 1.682 117 F HN -0.186 nan 8.300 nan 0.000 0.623 118 T N 0.376 114.895 114.554 -0.059 0.000 2.766 118 T HA 0.201 4.551 4.350 0.000 0.000 0.295 118 T C -1.493 173.114 174.700 -0.155 0.000 1.024 118 T CA -1.446 60.616 62.100 -0.063 0.000 1.018 118 T CB 1.044 69.893 68.868 -0.032 0.000 1.002 118 T HN 0.096 nan 8.240 nan 0.000 0.532 119 P HA -0.078 nan 4.420 nan 0.000 0.216 119 P C 1.686 178.908 177.300 -0.131 0.000 1.153 119 P CA 1.681 64.720 63.100 -0.102 0.000 0.858 119 P CB -0.346 31.318 31.700 -0.060 0.000 0.789 120 A N -0.842 121.923 122.820 -0.092 0.000 1.898 120 A HA -0.138 4.182 4.320 0.000 0.000 0.216 120 A C 2.342 179.880 177.584 -0.077 0.000 1.181 120 A CA 1.704 53.696 52.037 -0.075 0.000 0.620 120 A CB -1.619 17.353 19.000 -0.047 0.000 0.819 120 A HN 0.040 nan 8.150 nan 0.000 0.442 121 V N -0.514 119.343 119.914 -0.095 0.000 2.358 121 V HA -0.272 3.849 4.120 0.000 0.000 0.246 121 V C 2.388 178.411 176.094 -0.119 0.000 1.047 121 V CA 2.163 64.414 62.300 -0.081 0.000 1.035 121 V CB -1.039 30.749 31.823 -0.058 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.354 119.129 119.070 -0.492 0.000 2.319 122 H HA -0.233 4.324 4.556 0.000 0.000 0.297 122 H C 2.255 177.479 175.328 -0.173 0.000 1.097 122 H CA 1.617 57.321 56.048 -0.574 0.000 1.285 122 H CB 0.082 29.345 29.762 -0.831 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.130 122.897 122.820 -0.089 0.000 1.877 123 A HA -0.177 4.143 4.320 0.000 0.000 0.216 123 A C 2.620 180.214 177.584 0.017 0.000 1.186 123 A CA 1.847 53.839 52.037 -0.076 0.000 0.620 123 A CB -0.813 18.124 19.000 -0.104 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.200 115.512 115.700 0.019 0.000 2.368 124 S HA -0.078 4.392 4.470 0.000 0.000 0.225 124 S C 1.829 176.500 174.600 0.118 0.000 1.030 124 S CA 1.418 59.647 58.200 0.049 0.000 0.999 124 S CB -0.449 62.764 63.200 0.021 0.000 0.844 124 S HN 0.493 nan 8.310 nan 0.000 0.459 125 L N 1.086 122.394 121.223 0.142 0.000 2.046 125 L HA -0.156 4.184 4.340 0.000 0.000 0.208 125 L C 2.369 179.400 176.870 0.269 0.000 1.077 125 L CA 1.370 56.353 54.840 0.238 0.000 0.747 125 L CB -0.527 41.696 42.059 0.273 0.000 0.896 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 D N 0.129 120.665 120.400 0.227 0.000 2.117 126 D HA -0.186 4.454 4.640 0.000 0.000 0.197 126 D C 2.178 178.551 176.300 0.120 0.000 0.987 126 D CA 1.321 55.435 54.000 0.189 0.000 0.829 126 D CB 0.167 41.080 40.800 0.189 0.000 0.961 126 D HN 0.103 nan 8.370 nan 0.000 0.460 127 K N -0.845 119.619 120.400 0.107 0.000 2.057 127 K HA -0.126 4.194 4.320 0.000 0.000 0.207 127 K C 2.073 178.724 176.600 0.085 0.000 1.049 127 K CA 0.942 57.272 56.287 0.071 0.000 0.931 127 K CB -0.342 32.195 32.500 0.061 0.000 0.714 127 K HN 0.201 nan 8.250 nan 0.000 0.440 128 F N 1.886 121.832 119.950 -0.008 0.000 2.102 128 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 128 F C 1.708 177.482 175.800 -0.044 0.000 1.105 128 F CA 1.370 59.350 58.000 -0.033 0.000 1.239 128 F CB -0.265 38.710 39.000 -0.040 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N 0.030 121.162 121.223 -0.150 0.000 2.093 129 L HA -0.149 4.191 4.340 0.000 0.000 0.208 129 L C 2.796 179.542 176.870 -0.207 0.000 1.085 129 L CA 1.044 55.729 54.840 -0.257 0.000 0.755 129 L CB -1.189 40.865 42.059 -0.008 0.000 0.904 129 L HN 0.283 nan 8.230 nan 0.000 0.435 130 A N -1.004 121.748 122.820 -0.113 0.000 1.930 130 A HA -0.210 4.110 4.320 0.000 0.000 0.217 130 A C 2.548 180.029 177.584 -0.172 0.000 1.175 130 A CA 1.960 53.931 52.037 -0.109 0.000 0.627 130 A CB -0.551 18.415 19.000 -0.056 0.000 0.815 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.678 114.906 115.700 -0.195 0.000 2.368 131 S HA -0.106 4.364 4.470 0.000 0.000 0.224 131 S C 1.917 176.349 174.600 -0.280 0.000 1.029 131 S CA 1.447 59.526 58.200 -0.202 0.000 0.988 131 S CB -0.450 62.664 63.200 -0.143 0.000 0.838 131 S HN 0.288 nan 8.310 nan 0.000 0.462 132 V N 1.569 121.232 119.914 -0.419 0.000 2.287 132 V HA -0.150 3.970 4.120 0.000 0.000 0.248 132 V C 2.646 178.545 176.094 -0.324 0.000 1.053 132 V CA 2.248 64.305 62.300 -0.405 0.000 1.027 132 V CB -1.051 30.442 31.823 -0.550 0.000 0.646 132 V HN 0.485 nan 8.190 nan 0.000 0.447 133 S N -0.489 115.033 115.700 -0.298 0.000 2.368 133 S HA -0.220 4.250 4.470 0.000 0.000 0.225 133 S C 2.078 176.365 174.600 -0.522 0.000 1.030 133 S CA 1.972 59.941 58.200 -0.385 0.000 0.999 133 S CB -0.477 62.589 63.200 -0.222 0.000 0.844 133 S HN 0.686 nan 8.310 nan 0.000 0.459 134 T N 2.163 116.501 114.554 -0.361 0.000 2.684 134 T HA -0.080 4.270 4.350 0.000 0.000 0.267 134 T C 1.936 176.443 174.700 -0.320 0.000 1.036 134 T CA 1.347 63.252 62.100 -0.326 0.000 1.148 134 T CB -0.446 68.290 68.868 -0.220 0.000 0.863 134 T HN 0.193 nan 8.240 nan 0.000 0.436 135 V N 1.558 121.307 119.914 -0.275 0.000 2.343 135 V HA -0.100 4.020 4.120 0.000 0.000 0.247 135 V C 2.440 178.375 176.094 -0.265 0.000 1.051 135 V CA 1.425 63.592 62.300 -0.223 0.000 1.036 135 V CB -0.668 31.049 31.823 -0.177 0.000 0.654 135 V HN 0.466 nan 8.190 nan 0.000 0.451 136 L N 0.667 121.667 121.223 -0.373 0.000 2.275 136 L HA -0.100 4.240 4.340 0.000 0.000 0.215 136 L C 2.262 178.852 176.870 -0.467 0.000 1.119 136 L CA 1.818 56.401 54.840 -0.428 0.000 0.790 136 L CB -0.810 40.897 42.059 -0.588 0.000 0.919 136 L HN 0.590 nan 8.230 nan 0.000 0.443 137 T N -5.314 108.835 114.554 -0.676 0.000 3.069 137 T HA 0.034 4.384 4.350 0.000 0.000 0.252 137 T C 1.753 176.157 174.700 -0.493 0.000 1.053 137 T CA 0.390 61.931 62.100 -0.931 0.000 0.964 137 T CB 0.132 68.258 68.868 -1.236 0.000 1.005 137 T HN 0.305 nan 8.240 nan 0.000 0.532 138 S N 2.079 117.614 115.700 -0.275 0.000 2.447 138 S HA -0.008 4.462 4.470 0.000 0.000 0.233 138 S C 1.549 176.116 174.600 -0.056 0.000 1.006 138 S CA 0.372 58.479 58.200 -0.156 0.000 0.957 138 S CB -0.433 62.690 63.200 -0.128 0.000 0.773 138 S HN 0.600 nan 8.310 nan 0.000 0.507 139 K N -0.673 119.732 120.400 0.009 0.000 2.399 139 K HA 0.274 4.594 4.320 0.000 0.000 0.204 139 K C 0.430 177.085 176.600 0.092 0.000 1.023 139 K CA -0.270 56.039 56.287 0.036 0.000 1.127 139 K CB 0.034 32.526 32.500 -0.013 0.000 0.856 139 K HN 0.192 nan 8.250 nan 0.000 0.514 140 Y N 2.162 122.400 120.300 -0.104 0.000 2.256 140 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 140 Y C 1.092 176.976 175.900 -0.026 0.000 1.155 140 Y CA 0.937 58.990 58.100 -0.077 0.000 1.203 140 Y CB 0.012 38.434 38.460 -0.063 0.000 0.980 140 Y HN 0.143 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.583 120.500 0.139 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.152 56.100 0.087 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535