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 3kmf_1_A 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 4.119 4.120 -0.001 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 2 L N 0.822 122.056 121.223 0.018 0.000 2.440 2 L HA 0.404 4.759 4.340 0.025 0.000 0.262 2 L C 0.124 177.001 176.870 0.013 0.000 1.072 2 L CA -0.356 54.499 54.840 0.024 0.000 0.798 2 L CB 0.617 42.701 42.059 0.043 0.000 1.307 2 L HN 0.013 nan 8.230 nan 0.000 0.475 3 S N -1.484 114.222 115.700 0.009 0.000 2.634 3 S HA 0.622 5.093 4.470 0.002 0.000 0.296 3 S C -2.369 172.230 174.600 -0.001 0.000 1.104 3 S CA -1.272 56.929 58.200 0.003 0.000 0.920 3 S CB 1.854 65.053 63.200 -0.000 0.000 1.111 3 S HN 0.364 nan 8.310 nan 0.000 0.493 4 P HA -0.177 4.239 4.420 -0.006 0.000 0.218 4 P C 1.310 178.604 177.300 -0.009 0.000 1.148 4 P CA 0.873 63.969 63.100 -0.006 0.000 0.822 4 P CB -0.071 31.627 31.700 -0.004 0.000 0.784 5 A N 0.265 123.080 122.820 -0.008 0.000 1.854 5 A HA -0.242 4.072 4.320 -0.011 0.000 0.214 5 A C 1.928 179.504 177.584 -0.014 0.000 1.192 5 A CA 0.973 53.004 52.037 -0.011 0.000 0.611 5 A CB -1.057 17.937 19.000 -0.010 0.000 0.832 5 A HN -0.041 nan 8.150 nan 0.000 0.442 6 D N -1.277 119.118 120.400 -0.010 0.000 2.158 6 D HA -0.168 4.468 4.640 -0.007 0.000 0.197 6 D C 1.432 177.713 176.300 -0.032 0.000 0.995 6 D CA 0.393 54.388 54.000 -0.008 0.000 0.846 6 D CB 0.122 40.928 40.800 0.011 0.000 0.941 6 D HN 0.206 nan 8.370 nan 0.000 0.456 7 K N 0.222 120.600 120.400 -0.037 0.000 2.026 7 K HA -0.013 4.241 4.320 -0.110 0.000 0.208 7 K C 1.741 178.300 176.600 -0.069 0.000 1.048 7 K CA 0.503 56.749 56.287 -0.068 0.000 0.929 7 K CB -0.093 32.380 32.500 -0.045 0.000 0.713 7 K HN 0.250 nan 8.250 nan 0.000 0.439 8 T N 1.439 115.970 114.554 -0.039 0.000 2.759 8 T HA -0.138 4.196 4.350 -0.028 0.000 0.269 8 T C 1.484 176.170 174.700 -0.023 0.000 1.042 8 T CA 0.968 63.051 62.100 -0.027 0.000 1.140 8 T CB -0.019 68.840 68.868 -0.016 0.000 0.864 8 T HN 0.042 nan 8.240 nan 0.000 0.455 9 N N 1.313 119.999 118.700 -0.024 0.000 2.270 9 N HA -0.030 4.711 4.740 0.001 0.000 0.181 9 N C 1.772 177.275 175.510 -0.012 0.000 1.016 9 N CA 0.692 53.736 53.050 -0.010 0.000 0.870 9 N CB -0.037 38.445 38.487 -0.008 0.000 0.979 9 N HN 0.137 nan 8.380 nan 0.000 0.431 10 V N 2.667 122.539 119.914 -0.071 0.000 2.270 10 V HA -0.270 3.801 4.120 -0.082 0.000 0.245 10 V C 1.366 177.405 176.094 -0.092 0.000 1.043 10 V CA 1.012 63.218 62.300 -0.156 0.000 1.014 10 V CB -0.079 31.485 31.823 -0.433 0.000 0.645 10 V HN -0.090 nan 8.190 nan 0.000 0.447 11 K N 0.709 121.053 120.400 -0.092 0.000 2.360 11 K HA -0.120 4.191 4.320 -0.015 0.000 0.201 11 K C 2.254 178.880 176.600 0.043 0.000 1.046 11 K CA 0.353 56.626 56.287 -0.024 0.000 0.940 11 K CB 0.134 32.611 32.500 -0.039 0.000 0.748 11 K HN 0.277 nan 8.250 nan 0.000 0.465 12 A N 1.078 123.922 122.820 0.039 0.000 1.859 12 A HA -0.034 4.312 4.320 0.044 0.000 0.212 12 A C 2.264 179.902 177.584 0.091 0.000 1.238 12 A CA 0.294 52.363 52.037 0.053 0.000 0.613 12 A CB -0.383 18.638 19.000 0.035 0.000 0.904 12 A HN -0.073 nan 8.150 nan 0.000 0.457 13 A N -1.373 121.518 122.820 0.117 0.000 1.917 13 A HA -0.247 4.157 4.320 0.139 0.000 0.219 13 A C 2.166 179.875 177.584 0.209 0.000 1.182 13 A CA 1.599 53.737 52.037 0.169 0.000 0.633 13 A CB -0.986 18.142 19.000 0.213 0.000 0.819 13 A HN 0.815 nan 8.150 nan 0.000 0.448 14 W N 0.217 121.521 121.300 0.007 0.000 2.407 14 W HA -0.095 4.595 4.660 0.051 0.000 0.305 14 W C 2.305 178.828 176.519 0.007 0.000 1.196 14 W CA 1.268 58.617 57.345 0.008 0.000 1.311 14 W CB -0.526 28.904 29.460 -0.049 0.000 1.135 14 W HN 0.433 nan 8.180 nan 0.000 0.514 15 G N 0.766 109.644 108.800 0.131 0.000 2.517 15 G HA2 -0.328 3.653 3.960 0.035 0.000 0.222 15 G HA3 -0.328 3.659 3.960 0.045 0.000 0.222 15 G C 1.243 176.122 174.900 -0.034 0.000 1.109 15 G CA 0.257 45.378 45.100 0.034 0.000 0.746 15 G HN -0.152 nan 8.290 nan 0.000 0.576 16 K N 0.644 121.028 120.400 -0.027 0.000 2.314 16 K HA 0.113 4.422 4.320 -0.019 0.000 0.198 16 K C 2.446 179.004 176.600 -0.070 0.000 1.045 16 K CA -0.386 55.888 56.287 -0.023 0.000 0.988 16 K CB -0.088 32.429 32.500 0.028 0.000 0.783 16 K HN 0.047 nan 8.250 nan 0.000 0.484 17 V N 1.402 121.190 119.914 -0.211 0.000 2.295 17 V HA -0.248 3.802 4.120 -0.116 0.000 0.246 17 V C 1.442 177.318 176.094 -0.363 0.000 1.049 17 V CA 0.919 63.009 62.300 -0.350 0.000 1.024 17 V CB -0.089 31.198 31.823 -0.894 0.000 0.648 17 V HN 0.050 nan 8.190 nan 0.000 0.447 18 G N 0.353 108.941 108.800 -0.353 0.000 2.672 18 G HA2 -0.414 3.417 3.960 -0.216 0.000 0.332 18 G HA3 -0.414 3.406 3.960 -0.234 0.000 0.332 18 G C 0.832 175.529 174.900 -0.338 0.000 1.213 18 G CA 0.869 45.801 45.100 -0.280 0.000 0.980 18 G HN 0.755 nan 8.290 nan 0.000 0.548 19 A N 1.395 123.960 122.820 -0.425 0.000 2.577 19 A HA 0.129 4.252 4.320 -0.328 0.000 0.280 19 A C 0.021 177.211 177.584 -0.657 0.000 1.331 19 A CA -0.370 51.390 52.037 -0.461 0.000 0.935 19 A CB 0.197 18.956 19.000 -0.401 0.000 1.082 19 A HN -0.007 nan 8.150 nan 0.000 0.525 20 H N -0.658 118.101 119.070 -0.518 0.000 2.784 20 H HA 0.173 4.374 4.556 -0.592 0.000 0.273 20 H C 1.722 176.488 175.328 -0.936 0.000 1.112 20 H CA -1.314 54.234 56.048 -0.834 0.000 1.162 20 H CB -0.063 28.925 29.762 -1.289 0.000 1.586 20 H HN 0.127 nan 8.280 nan 0.000 0.548 21 A N 0.879 123.399 122.820 -0.499 0.000 1.828 21 A HA -0.098 4.009 4.320 -0.355 0.000 0.215 21 A C 2.670 180.181 177.584 -0.122 0.000 1.203 21 A CA 1.785 53.639 52.037 -0.305 0.000 0.614 21 A CB -1.221 17.666 19.000 -0.189 0.000 0.844 21 A HN 0.419 nan 8.150 nan 0.000 0.445 22 G N -0.695 108.045 108.800 -0.100 0.000 2.462 22 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.220 22 G HA3 -0.247 3.684 3.960 -0.048 0.000 0.220 22 G C 1.708 176.583 174.900 -0.042 0.000 1.121 22 G CA -0.131 44.943 45.100 -0.044 0.000 0.758 22 G HN 0.393 nan 8.290 nan 0.000 0.559 23 E N -0.957 119.187 120.200 -0.093 0.000 2.190 23 E HA 0.024 4.364 4.350 -0.017 0.000 0.191 23 E C 2.040 178.674 176.600 0.057 0.000 0.978 23 E CA -0.039 56.335 56.400 -0.043 0.000 0.839 23 E CB -0.095 29.564 29.700 -0.068 0.000 0.787 23 E HN 0.402 nan 8.360 nan 0.000 0.473 24 Y N 0.309 120.539 120.300 -0.116 0.000 2.314 24 Y HA -0.147 4.288 4.550 -0.192 0.000 0.293 24 Y C 2.182 178.053 175.900 -0.049 0.000 1.129 24 Y CA -0.434 57.579 58.100 -0.144 0.000 1.201 24 Y CB 0.295 38.636 38.460 -0.198 0.000 0.999 24 Y HN -0.423 nan 8.280 nan 0.000 0.541 25 G N 0.104 108.987 108.800 0.139 0.000 2.443 25 G HA2 -0.129 3.895 3.960 0.107 0.000 0.219 25 G HA3 -0.129 3.879 3.960 0.079 0.000 0.219 25 G C 1.695 176.622 174.900 0.046 0.000 1.131 25 G CA -0.180 44.974 45.100 0.091 0.000 0.775 25 G HN 0.169 nan 8.290 nan 0.000 0.547 26 A N 1.715 124.564 122.820 0.048 0.000 1.898 26 A HA -0.119 4.227 4.320 0.044 0.000 0.216 26 A C 1.992 179.603 177.584 0.046 0.000 1.181 26 A CA 0.001 52.062 52.037 0.040 0.000 0.620 26 A CB -0.379 18.635 19.000 0.024 0.000 0.819 26 A HN 0.279 nan 8.150 nan 0.000 0.442 27 E N 0.082 120.318 120.200 0.061 0.000 2.072 27 E HA -0.274 4.122 4.350 0.076 0.000 0.191 27 E C 2.070 178.688 176.600 0.031 0.000 0.985 27 E CA -0.017 56.421 56.400 0.065 0.000 0.801 27 E CB -0.050 29.703 29.700 0.088 0.000 0.750 27 E HN 0.463 nan 8.360 nan 0.000 0.452 28 A N 1.004 123.833 122.820 0.015 0.000 1.978 28 A HA -0.183 4.127 4.320 -0.016 0.000 0.220 28 A C 1.653 179.188 177.584 -0.081 0.000 1.170 28 A CA 0.824 52.850 52.037 -0.018 0.000 0.636 28 A CB -0.345 18.654 19.000 -0.002 0.000 0.810 28 A HN -0.015 nan 8.150 nan 0.000 0.448 29 L N -0.701 120.459 121.223 -0.105 0.000 2.044 29 L HA -0.128 3.933 4.340 -0.466 0.000 0.205 29 L C 2.331 179.018 176.870 -0.305 0.000 1.075 29 L CA 0.095 54.753 54.840 -0.303 0.000 0.747 29 L CB -0.657 41.304 42.059 -0.164 0.000 0.903 29 L HN 0.104 nan 8.230 nan 0.000 0.435 30 E N 0.539 120.745 120.200 0.010 0.000 2.070 30 E HA -0.250 4.309 4.350 0.347 0.000 0.197 30 E C 2.368 179.031 176.600 0.104 0.000 1.004 30 E CA 1.335 57.831 56.400 0.161 0.000 0.805 30 E CB 0.111 29.912 29.700 0.169 0.000 0.744 30 E HN 0.330 nan 8.360 nan 0.000 0.451 31 R N -0.515 120.010 120.500 0.042 0.000 2.083 31 R HA -0.228 4.150 4.340 0.062 0.000 0.237 31 R C 2.254 178.610 176.300 0.094 0.000 1.137 31 R CA 1.020 57.153 56.100 0.055 0.000 0.951 31 R CB -0.380 29.944 30.300 0.040 0.000 0.851 31 R HN 0.216 nan 8.270 nan 0.000 0.434 32 M N 0.221 119.836 119.600 0.026 0.000 2.117 32 M HA -0.179 4.573 4.480 0.454 0.000 0.262 32 M C 1.609 178.009 176.300 0.167 0.000 1.065 32 M CA 1.719 57.086 55.300 0.111 0.000 1.114 32 M CB 0.044 32.537 32.600 -0.178 0.000 1.361 32 M HN 0.202 nan 8.290 nan 0.000 0.408 33 F N 1.022 121.064 119.950 0.154 0.000 2.365 33 F HA -0.027 4.591 4.527 0.151 0.000 0.300 33 F C 2.882 178.743 175.800 0.100 0.000 1.090 33 F CA 0.035 58.108 58.000 0.121 0.000 1.408 33 F CB -1.396 37.642 39.000 0.064 0.000 1.060 33 F HN 0.039 nan 8.300 nan 0.000 0.534 34 L N -1.376 119.984 121.223 0.228 0.000 2.200 34 L HA -0.021 4.387 4.340 0.113 0.000 0.200 34 L C 2.163 179.034 176.870 0.002 0.000 1.072 34 L CA 0.552 55.457 54.840 0.108 0.000 0.787 34 L CB -0.274 41.829 42.059 0.072 0.000 0.957 34 L HN -0.248 nan 8.230 nan 0.000 0.459 35 S N -0.685 114.962 115.700 -0.088 0.000 2.561 35 S HA 0.110 4.371 4.470 -0.348 0.000 0.225 35 S C -0.174 173.935 174.600 -0.818 0.000 0.977 35 S CA 0.549 58.468 58.200 -0.467 0.000 0.926 35 S CB -0.031 62.798 63.200 -0.620 0.000 0.769 35 S HN 0.176 nan 8.310 nan 0.000 0.533 36 F N 0.190 120.191 119.950 0.086 0.000 3.228 36 F HA 0.251 4.823 4.527 0.075 0.000 0.390 36 F C -2.616 173.266 175.800 0.136 0.000 1.235 36 F CA -2.407 55.649 58.000 0.092 0.000 1.236 36 F CB 0.650 39.699 39.000 0.082 0.000 1.855 36 F HN -0.606 nan 8.300 nan 0.000 0.647 37 P HA 0.053 4.747 4.420 0.237 -0.132 0.230 37 P C 1.264 178.691 177.300 0.212 0.000 1.158 37 P CA 0.634 63.858 63.100 0.207 0.000 0.769 37 P CB -0.013 31.760 31.700 0.122 0.000 0.807 38 T N -1.817 112.869 114.554 0.221 0.000 3.007 38 T HA -0.145 4.285 4.350 0.133 0.000 0.270 38 T C 1.418 176.260 174.700 0.237 0.000 1.107 38 T CA 1.418 63.629 62.100 0.186 0.000 1.118 38 T CB -0.468 68.504 68.868 0.174 0.000 0.889 38 T HN -0.049 nan 8.240 nan 0.000 0.506 39 T N 0.621 115.375 114.554 0.333 0.000 3.023 39 T HA -0.028 4.623 4.350 0.502 0.000 0.266 39 T C 1.054 176.092 174.700 0.563 0.000 1.093 39 T CA 0.623 63.002 62.100 0.464 0.000 1.129 39 T CB 0.055 69.176 68.868 0.422 0.000 0.899 39 T HN -0.031 nan 8.240 nan 0.000 0.491 40 K N 1.903 122.544 120.400 0.402 0.000 2.589 40 K HA 0.123 4.614 4.320 0.285 0.000 0.192 40 K C 0.985 177.659 176.600 0.123 0.000 1.029 40 K CA 0.003 56.430 56.287 0.234 0.000 1.031 40 K CB 0.136 32.672 32.500 0.060 0.000 0.821 40 K HN 0.127 nan 8.250 nan 0.000 0.502 41 T N -2.056 112.536 114.554 0.064 0.000 3.100 41 T HA 0.010 4.297 4.350 -0.106 0.000 0.253 41 T C 1.153 175.642 174.700 -0.351 0.000 1.118 41 T CA 0.580 62.578 62.100 -0.169 0.000 1.058 41 T CB 0.247 68.948 68.868 -0.277 0.000 0.953 41 T HN -0.054 nan 8.240 nan 0.000 0.515 42 Y N -0.233 120.051 120.300 -0.028 0.000 2.458 42 Y HA 0.101 4.509 4.550 -0.236 0.000 0.256 42 Y C 0.099 175.564 175.900 -0.725 0.000 1.159 42 Y CA -0.384 57.525 58.100 -0.317 0.000 1.261 42 Y CB 0.274 38.511 38.460 -0.372 0.000 1.119 42 Y HN -0.358 nan 8.280 nan 0.000 0.524 43 F N 0.512 120.400 119.950 -0.103 0.000 2.623 43 F HA 0.358 4.460 4.527 -0.708 0.000 0.361 43 F C -2.021 173.580 175.800 -0.332 0.000 1.469 43 F CA -2.010 55.716 58.000 -0.457 0.000 1.126 43 F CB 0.802 39.458 39.000 -0.575 0.000 1.221 43 F HN -0.136 nan 8.300 nan 0.000 0.536 44 P HA -0.033 4.388 4.420 0.002 0.000 0.245 44 P C 0.924 178.280 177.300 0.092 0.000 1.212 44 P CA 0.971 64.090 63.100 0.031 0.000 0.774 44 P CB 0.070 31.790 31.700 0.032 0.000 0.999 45 H N -3.095 115.984 119.070 0.015 0.000 2.586 45 H HA 0.276 4.881 4.556 0.082 0.000 0.273 45 H C 0.381 175.903 175.328 0.323 0.000 0.997 45 H CA -0.649 55.465 56.048 0.109 0.000 1.177 45 H CB -0.732 29.073 29.762 0.071 0.000 1.471 45 H HN 0.098 nan 8.280 nan 0.000 0.538 46 F N 1.854 121.643 119.950 -0.268 0.000 2.403 46 F HA -0.014 4.436 4.527 -0.129 0.000 0.326 46 F C 0.006 175.734 175.800 -0.119 0.000 1.081 46 F CA -1.334 56.556 58.000 -0.183 0.000 1.041 46 F CB 1.239 40.108 39.000 -0.219 0.000 1.234 46 F HN -0.715 nan 8.300 nan 0.000 0.503 47 D N 2.932 123.353 120.400 0.035 0.000 2.500 47 D HA 0.104 4.744 4.640 0.001 0.000 0.219 47 D C -0.005 176.268 176.300 -0.045 0.000 1.137 47 D CA -0.246 53.744 54.000 -0.016 0.000 0.946 47 D CB 0.285 41.063 40.800 -0.037 0.000 1.022 47 D HN -0.121 nan 8.370 nan 0.000 0.518 48 L N 3.027 124.213 121.223 -0.061 0.000 2.650 48 L HA 0.167 4.438 4.340 -0.114 0.000 0.239 48 L C 0.363 177.208 176.870 -0.042 0.000 1.412 48 L CA -0.320 54.450 54.840 -0.116 0.000 1.219 48 L CB -0.968 40.920 42.059 -0.285 0.000 1.534 48 L HN 0.314 nan 8.230 nan 0.000 0.430 49 S N -2.497 113.198 115.700 -0.009 0.000 2.513 49 S HA 0.311 4.814 4.470 0.055 0.000 0.299 49 S C -0.344 174.297 174.600 0.068 0.000 1.087 49 S CA -0.943 57.279 58.200 0.038 0.000 1.012 49 S CB 1.324 64.541 63.200 0.028 0.000 1.044 49 S HN 0.406 nan 8.310 nan 0.000 0.485 50 H N 1.654 120.733 119.070 0.016 0.000 3.232 50 H HA -0.209 4.368 4.556 0.036 0.000 0.276 50 H C 1.510 176.844 175.328 0.012 0.000 0.882 50 H CA 0.752 56.813 56.048 0.022 0.000 1.415 50 H CB 0.176 29.951 29.762 0.021 0.000 1.405 50 H HN 0.519 nan 8.280 nan 0.000 0.543 51 G N 2.728 111.322 108.800 -0.344 0.000 2.232 51 G HA2 -0.272 3.500 3.960 -0.314 0.000 0.226 51 G HA3 -0.272 3.579 3.960 -0.182 0.000 0.226 51 G C 0.077 174.902 174.900 -0.126 0.000 0.996 51 G CA -0.289 44.663 45.100 -0.246 0.000 0.626 51 G HN 0.335 nan 8.290 nan 0.000 0.509 52 S N 1.267 116.912 115.700 -0.093 0.000 2.817 52 S HA -0.188 4.234 4.470 -0.080 0.000 0.333 52 S C 1.980 176.515 174.600 -0.108 0.000 1.227 52 S CA -0.241 57.904 58.200 -0.092 0.000 1.027 52 S CB 0.651 63.792 63.200 -0.098 0.000 0.732 52 S HN -0.149 nan 8.310 nan 0.000 0.499 53 A N 6.439 129.194 122.820 -0.109 0.000 2.015 53 A HA -0.105 4.166 4.320 -0.082 0.000 0.219 53 A C 1.481 178.973 177.584 -0.154 0.000 1.163 53 A CA 1.175 53.150 52.037 -0.104 0.000 0.646 53 A CB -0.041 18.911 19.000 -0.081 0.000 0.806 53 A HN 0.450 nan 8.150 nan 0.000 0.448 54 Q N -1.231 118.409 119.800 -0.266 0.000 2.049 54 Q HA -0.149 3.938 4.340 -0.422 0.000 0.198 54 Q C 2.126 177.868 176.000 -0.431 0.000 0.971 54 Q CA 0.638 56.127 55.803 -0.522 0.000 0.833 54 Q CB 0.029 28.183 28.738 -0.973 0.000 0.896 54 Q HN 0.366 nan 8.270 nan 0.000 0.434 55 V N 1.469 121.231 119.914 -0.253 0.000 2.515 55 V HA -0.304 3.861 4.120 0.075 0.000 0.250 55 V C 1.357 177.475 176.094 0.040 0.000 1.058 55 V CA 1.338 63.627 62.300 -0.018 0.000 1.064 55 V CB 0.328 32.179 31.823 0.047 0.000 0.675 55 V HN -0.021 nan 8.190 nan 0.000 0.461 56 K N -0.264 120.123 120.400 -0.021 0.000 2.007 56 K HA -0.073 4.250 4.320 0.005 0.000 0.206 56 K C 2.208 178.817 176.600 0.015 0.000 1.047 56 K CA 0.177 56.459 56.287 -0.008 0.000 0.937 56 K CB -0.218 32.259 32.500 -0.039 0.000 0.718 56 K HN -0.026 nan 8.250 nan 0.000 0.438 57 G N 0.150 108.953 108.800 0.004 0.000 2.469 57 G HA2 -0.194 3.779 3.960 0.023 0.000 0.219 57 G HA3 -0.194 3.778 3.960 0.021 0.000 0.219 57 G C 1.123 176.089 174.900 0.109 0.000 1.150 57 G CA 0.332 45.454 45.100 0.036 0.000 0.763 57 G HN 0.213 nan 8.290 nan 0.000 0.561 58 H N 2.052 121.154 119.070 0.054 0.000 2.321 58 H HA -0.066 4.598 4.556 0.180 0.000 0.300 58 H C 2.164 177.563 175.328 0.120 0.000 1.087 58 H CA 0.206 56.344 56.048 0.150 0.000 1.319 58 H CB 0.410 30.335 29.762 0.272 0.000 1.379 58 H HN -0.166 nan 8.280 nan 0.000 0.501 59 G N 0.729 109.542 108.800 0.022 0.000 2.462 59 G HA2 -0.174 3.731 3.960 -0.092 0.000 0.220 59 G HA3 -0.174 3.793 3.960 0.012 0.000 0.220 59 G C 1.768 176.653 174.900 -0.024 0.000 1.121 59 G CA 0.104 45.184 45.100 -0.033 0.000 0.758 59 G HN 0.392 nan 8.290 nan 0.000 0.559 60 K N 0.778 121.176 120.400 -0.003 0.000 2.062 60 K HA -0.090 4.236 4.320 0.009 0.000 0.205 60 K C 2.188 178.800 176.600 0.020 0.000 1.051 60 K CA 0.648 56.941 56.287 0.010 0.000 0.941 60 K CB -0.183 32.326 32.500 0.014 0.000 0.719 60 K HN 0.216 nan 8.250 nan 0.000 0.440 61 K N -0.534 119.872 120.400 0.009 0.000 1.984 61 K HA -0.161 4.192 4.320 0.055 0.000 0.209 61 K C 2.078 178.682 176.600 0.007 0.000 1.046 61 K CA 1.007 57.311 56.287 0.029 0.000 0.934 61 K CB -0.333 32.211 32.500 0.073 0.000 0.717 61 K HN -0.098 nan 8.250 nan 0.000 0.438 62 V N 2.111 121.970 119.914 -0.092 0.000 2.250 62 V HA -0.378 3.723 4.120 -0.031 0.000 0.250 62 V C 2.272 178.392 176.094 0.044 0.000 1.060 62 V CA 2.405 64.668 62.300 -0.062 0.000 1.030 62 V CB -0.357 31.370 31.823 -0.159 0.000 0.643 62 V HN 0.173 nan 8.190 nan 0.000 0.445 63 A N -0.043 122.835 122.820 0.096 0.000 1.877 63 A HA -0.233 4.282 4.320 0.325 0.000 0.216 63 A C 1.979 179.709 177.584 0.242 0.000 1.186 63 A CA 2.128 54.312 52.037 0.246 0.000 0.620 63 A CB -0.756 18.391 19.000 0.245 0.000 0.822 63 A HN 0.398 nan 8.150 nan 0.000 0.443 64 D N 0.151 120.642 120.400 0.152 0.000 2.190 64 D HA -0.236 4.501 4.640 0.161 0.000 0.200 64 D C 2.042 178.409 176.300 0.112 0.000 0.992 64 D CA 0.570 54.649 54.000 0.131 0.000 0.854 64 D CB -0.154 40.698 40.800 0.088 0.000 0.936 64 D HN 0.349 nan 8.370 nan 0.000 0.462 65 A N -0.824 122.050 122.820 0.090 0.000 2.014 65 A HA -0.191 4.176 4.320 0.078 0.000 0.218 65 A C 1.467 179.076 177.584 0.041 0.000 1.163 65 A CA 0.701 52.780 52.037 0.070 0.000 0.652 65 A CB -0.140 18.900 19.000 0.067 0.000 0.808 65 A HN 0.192 nan 8.150 nan 0.000 0.449 66 L N -1.289 119.950 121.223 0.027 0.000 2.095 66 L HA -0.072 4.228 4.340 -0.065 0.000 0.204 66 L C 2.311 179.077 176.870 -0.174 0.000 1.080 66 L CA 1.595 56.378 54.840 -0.095 0.000 0.759 66 L CB -0.717 41.218 42.059 -0.207 0.000 0.914 66 L HN 0.337 nan 8.230 nan 0.000 0.439 67 T N 0.067 114.648 114.554 0.045 0.000 2.803 67 T HA -0.215 4.192 4.350 0.096 0.000 0.269 67 T C 1.572 176.276 174.700 0.006 0.000 1.052 67 T CA 1.493 63.688 62.100 0.157 0.000 1.136 67 T CB -0.034 69.044 68.868 0.350 0.000 0.864 67 T HN 0.037 nan 8.240 nan 0.000 0.467 68 N N 1.347 120.061 118.700 0.023 0.000 2.300 68 N HA -0.087 4.626 4.740 -0.044 0.000 0.179 68 N C 1.633 177.150 175.510 0.012 0.000 1.016 68 N CA 0.455 53.517 53.050 0.019 0.000 0.876 68 N CB 0.071 38.620 38.487 0.104 0.000 0.979 68 N HN -0.030 nan 8.380 nan 0.000 0.432 69 A N 0.263 123.099 122.820 0.026 0.000 1.968 69 A HA -0.026 4.363 4.320 0.115 0.000 0.217 69 A C 1.217 178.835 177.584 0.057 0.000 1.169 69 A CA 0.454 52.543 52.037 0.086 0.000 0.638 69 A CB -0.313 18.754 19.000 0.112 0.000 0.812 69 A HN 0.010 nan 8.150 nan 0.000 0.446 70 V N 0.096 119.949 119.914 -0.101 0.000 2.379 70 V HA -0.249 3.674 4.120 -0.329 0.000 0.245 70 V C 2.895 178.864 176.094 -0.209 0.000 1.044 70 V CA 1.289 63.425 62.300 -0.272 0.000 1.036 70 V CB -0.727 30.820 31.823 -0.460 0.000 0.664 70 V HN 0.117 nan 8.190 nan 0.000 0.453 71 A N 0.413 123.075 122.820 -0.264 0.000 1.933 71 A HA -0.156 4.017 4.320 -0.244 0.000 0.218 71 A C 1.189 178.505 177.584 -0.447 0.000 1.175 71 A CA 1.298 53.092 52.037 -0.406 0.000 0.628 71 A CB -0.461 18.175 19.000 -0.608 0.000 0.814 71 A HN 0.500 nan 8.150 nan 0.000 0.444 72 H N -0.662 118.410 119.070 0.003 0.000 2.474 72 H HA 0.258 4.817 4.556 0.005 0.000 0.250 72 H C 1.033 176.372 175.328 0.018 0.000 1.307 72 H CA -1.350 54.704 56.048 0.010 0.000 1.058 72 H CB -0.180 29.591 29.762 0.015 0.000 1.693 72 H HN -0.118 nan 8.280 nan 0.000 0.552 73 V N 1.764 121.717 119.914 0.064 0.000 2.809 73 V HA -0.133 4.060 4.120 0.121 0.000 0.256 73 V C 1.033 177.166 176.094 0.065 0.000 1.080 73 V CA 1.103 63.447 62.300 0.074 0.000 1.102 73 V CB 0.601 32.434 31.823 0.015 0.000 0.705 73 V HN -0.045 nan 8.190 nan 0.000 0.475 74 D N 0.426 120.862 120.400 0.059 0.000 2.371 74 D HA -0.059 4.602 4.640 0.034 0.000 0.221 74 D C 0.009 176.338 176.300 0.049 0.000 0.986 74 D CA 0.794 54.822 54.000 0.046 0.000 0.899 74 D CB 0.238 41.063 40.800 0.041 0.000 0.902 74 D HN 0.351 nan 8.370 nan 0.000 0.530 75 D N -0.154 120.287 120.400 0.069 0.000 3.036 75 D HA 0.009 4.668 4.640 0.031 0.000 0.244 75 D C 0.468 176.805 176.300 0.061 0.000 1.337 75 D CA 0.027 54.056 54.000 0.048 0.000 0.829 75 D CB 0.136 40.953 40.800 0.027 0.000 1.478 75 D HN -0.588 nan 8.370 nan 0.000 0.570 76 M N 2.212 121.845 119.600 0.054 0.000 2.248 76 M HA 0.303 4.832 4.480 0.081 0.000 0.265 76 M C -1.071 175.239 176.300 0.017 0.000 1.079 76 M CA 0.660 55.990 55.300 0.050 0.000 1.150 76 M CB -0.702 31.921 32.600 0.040 0.000 1.366 76 M HN 0.107 nan 8.290 nan 0.000 0.433 77 P HA -0.246 4.161 4.420 -0.021 0.000 0.215 77 P C 0.880 178.177 177.300 -0.006 0.000 1.157 77 P CA 1.751 64.845 63.100 -0.011 0.000 0.874 77 P CB 0.191 31.883 31.700 -0.013 0.000 0.790 78 N N -1.088 117.609 118.700 -0.006 0.000 2.069 78 N HA -0.151 4.581 4.740 -0.013 0.000 0.191 78 N C 2.015 177.516 175.510 -0.015 0.000 1.031 78 N CA 0.519 53.559 53.050 -0.016 0.000 0.852 78 N CB -0.313 38.155 38.487 -0.031 0.000 1.018 78 N HN -0.039 nan 8.380 nan 0.000 0.423 79 A N -0.724 122.092 122.820 -0.007 0.000 2.015 79 A HA -0.088 4.220 4.320 -0.019 0.000 0.219 79 A C 0.919 178.526 177.584 0.039 0.000 1.163 79 A CA 0.891 52.937 52.037 0.015 0.000 0.646 79 A CB 0.081 19.130 19.000 0.081 0.000 0.806 79 A HN -0.227 nan 8.150 nan 0.000 0.448 80 L N 0.728 121.968 121.223 0.029 0.000 2.818 80 L HA 0.252 4.619 4.340 0.045 0.000 0.243 80 L C 1.519 178.404 176.870 0.025 0.000 1.185 80 L CA -0.625 54.232 54.840 0.029 0.000 0.988 80 L CB 0.054 42.117 42.059 0.006 0.000 1.292 80 L HN -0.221 nan 8.230 nan 0.000 0.519 81 S N 1.632 117.343 115.700 0.019 0.000 2.370 81 S HA -0.137 4.339 4.470 0.010 0.000 0.226 81 S C 2.215 176.835 174.600 0.032 0.000 1.033 81 S CA 0.801 59.012 58.200 0.018 0.000 1.011 81 S CB 0.059 63.266 63.200 0.012 0.000 0.852 81 S HN 0.250 nan 8.310 nan 0.000 0.457 82 A N 0.335 123.180 122.820 0.042 0.000 1.972 82 A HA -0.141 4.207 4.320 0.046 0.000 0.219 82 A C 1.964 179.595 177.584 0.079 0.000 1.169 82 A CA 0.703 52.773 52.037 0.054 0.000 0.635 82 A CB -0.417 18.615 19.000 0.054 0.000 0.810 82 A HN 0.408 nan 8.150 nan 0.000 0.446 83 L N -0.937 120.348 121.223 0.103 0.000 2.249 83 L HA -0.062 4.402 4.340 0.206 0.000 0.207 83 L C 2.755 179.756 176.870 0.219 0.000 1.090 83 L CA 0.921 55.876 54.840 0.191 0.000 0.802 83 L CB -0.273 41.904 42.059 0.197 0.000 0.947 83 L HN 0.329 nan 8.230 nan 0.000 0.453 84 S N 0.342 116.102 115.700 0.100 0.000 2.359 84 S HA -0.203 4.310 4.470 0.072 0.000 0.223 84 S C 1.351 175.961 174.600 0.016 0.000 1.039 84 S CA 0.877 59.111 58.200 0.057 0.000 1.042 84 S CB -0.276 62.926 63.200 0.003 0.000 0.915 84 S HN 0.098 nan 8.310 nan 0.000 0.439 85 D N 0.567 120.955 120.400 -0.019 0.000 2.144 85 D HA -0.134 4.325 4.640 -0.301 0.000 0.199 85 D C 1.875 178.129 176.300 -0.077 0.000 0.984 85 D CA 0.327 54.265 54.000 -0.104 0.000 0.834 85 D CB -0.013 40.791 40.800 0.005 0.000 0.955 85 D HN 0.258 nan 8.370 nan 0.000 0.465 86 L N 1.015 122.250 121.223 0.020 0.000 2.027 86 L HA -0.234 4.098 4.340 -0.014 0.000 0.206 86 L C 1.434 178.261 176.870 -0.071 0.000 1.074 86 L CA 1.751 56.586 54.840 -0.008 0.000 0.745 86 L CB -0.166 41.901 42.059 0.013 0.000 0.898 86 L HN -0.015 nan 8.230 nan 0.000 0.433 87 H N 0.235 119.323 119.070 0.029 0.000 2.395 87 H HA -0.124 4.482 4.556 0.084 0.000 0.299 87 H C 1.931 177.195 175.328 -0.107 0.000 1.070 87 H CA 0.267 56.368 56.048 0.089 0.000 1.356 87 H CB -0.027 29.910 29.762 0.292 0.000 1.401 87 H HN 0.018 nan 8.280 nan 0.000 0.524 88 A N -0.181 122.548 122.820 -0.151 0.000 1.929 88 A HA -0.141 3.376 4.320 -1.338 0.000 0.216 88 A C 2.047 179.355 177.584 -0.459 0.000 1.176 88 A CA 1.512 53.172 52.037 -0.628 0.000 0.628 88 A CB -0.175 18.496 19.000 -0.548 0.000 0.816 88 A HN 0.220 nan 8.150 nan 0.000 0.444 89 H N -2.143 116.831 119.070 -0.160 0.000 2.750 89 H HA 0.198 4.666 4.556 -0.147 0.000 0.263 89 H C 1.499 176.765 175.328 -0.103 0.000 0.964 89 H CA -0.270 55.705 56.048 -0.123 0.000 1.205 89 H CB 0.534 30.252 29.762 -0.073 0.000 1.454 89 H HN 0.213 nan 8.280 nan 0.000 0.503 90 K N 0.534 120.930 120.400 -0.006 0.000 2.378 90 K HA 0.174 4.481 4.320 -0.021 0.000 0.222 90 K C 1.942 178.502 176.600 -0.067 0.000 1.178 90 K CA 0.106 56.371 56.287 -0.036 0.000 0.827 90 K CB -0.134 32.342 32.500 -0.041 0.000 1.412 90 K HN 0.090 nan 8.250 nan 0.000 0.443 91 L N 0.404 121.563 121.223 -0.106 0.000 1.994 91 L HA 0.008 4.291 4.340 -0.095 0.000 0.208 91 L C 0.120 176.979 176.870 -0.019 0.000 1.071 91 L CA 0.426 55.203 54.840 -0.104 0.000 0.745 91 L CB 0.050 41.973 42.059 -0.227 0.000 0.892 91 L HN -0.324 nan 8.230 nan 0.000 0.431 92 R N 0.399 120.885 120.500 -0.023 0.000 2.994 92 R HA -0.195 4.054 4.340 -0.152 0.000 0.267 92 R C -0.751 175.664 176.300 0.191 0.000 0.914 92 R CA -0.194 55.909 56.100 0.006 0.000 0.668 92 R CB -1.645 28.638 30.300 -0.029 0.000 1.524 92 R HN 0.133 nan 8.270 nan 0.000 0.478 93 V N 1.868 121.944 119.914 0.270 0.000 2.481 93 V HA 0.111 4.145 4.120 -0.144 0.000 0.286 93 V C 0.155 176.419 176.094 0.284 0.000 1.042 93 V CA -0.512 61.814 62.300 0.043 0.000 0.928 93 V CB 0.841 32.549 31.823 -0.191 0.000 0.986 93 V HN -0.286 nan 8.190 nan 0.000 0.462 94 D N 7.547 128.075 120.400 0.213 0.000 2.450 94 D HA 0.053 4.846 4.640 0.254 0.000 0.247 94 D C -1.221 175.177 176.300 0.162 0.000 1.162 94 D CA -0.928 53.203 54.000 0.218 0.000 0.879 94 D CB 0.969 41.898 40.800 0.215 0.000 1.163 94 D HN -0.053 nan 8.370 nan 0.000 0.472 95 P HA -0.164 4.182 4.420 -0.124 0.000 0.227 95 P C 0.731 178.058 177.300 0.044 0.000 1.145 95 P CA 0.576 63.637 63.100 -0.066 0.000 0.769 95 P CB 0.240 31.793 31.700 -0.246 0.000 0.769 96 V N -0.154 119.800 119.914 0.066 0.000 2.649 96 V HA -0.100 4.028 4.120 0.012 0.000 0.248 96 V C 1.554 177.661 176.094 0.023 0.000 1.054 96 V CA 1.717 64.039 62.300 0.036 0.000 1.073 96 V CB -0.169 31.673 31.823 0.032 0.000 0.699 96 V HN -0.095 nan 8.190 nan 0.000 0.463 97 N N -0.338 118.383 118.700 0.036 0.000 2.459 97 N HA -0.137 4.538 4.740 -0.108 0.000 0.181 97 N C 1.524 176.952 175.510 -0.137 0.000 1.046 97 N CA 0.728 53.735 53.050 -0.072 0.000 0.904 97 N CB -0.167 38.262 38.487 -0.096 0.000 0.964 97 N HN 0.397 nan 8.380 nan 0.000 0.444 98 F N 2.294 122.161 119.950 -0.138 0.000 2.234 98 F HA -0.180 4.269 4.527 -0.130 0.000 0.299 98 F C 1.751 177.472 175.800 -0.132 0.000 1.087 98 F CA 0.727 58.641 58.000 -0.143 0.000 1.340 98 F CB 0.088 38.984 39.000 -0.174 0.000 1.031 98 F HN -0.124 nan 8.300 nan 0.000 0.500 99 K N -0.306 120.117 120.400 0.039 0.000 2.155 99 K HA -0.158 4.168 4.320 0.010 0.000 0.203 99 K C 2.017 178.564 176.600 -0.088 0.000 1.052 99 K CA 0.676 56.952 56.287 -0.018 0.000 0.948 99 K CB -0.354 32.128 32.500 -0.030 0.000 0.728 99 K HN 0.267 nan 8.250 nan 0.000 0.448 100 L N -0.299 120.797 121.223 -0.212 0.000 2.109 100 L HA -0.077 3.985 4.340 -0.463 0.000 0.207 100 L C 1.940 178.663 176.870 -0.246 0.000 1.086 100 L CA 0.382 54.959 54.840 -0.437 0.000 0.760 100 L CB -0.471 41.114 42.059 -0.790 0.000 0.910 100 L HN -0.259 nan 8.230 nan 0.000 0.437 101 L N 0.063 121.174 121.223 -0.187 0.000 2.201 101 L HA -0.043 4.219 4.340 -0.130 0.000 0.212 101 L C 1.176 178.014 176.870 -0.054 0.000 1.105 101 L CA 0.681 55.440 54.840 -0.134 0.000 0.775 101 L CB 0.193 42.139 42.059 -0.189 0.000 0.913 101 L HN -0.064 nan 8.230 nan 0.000 0.440 102 S N -0.348 115.338 115.700 -0.023 0.000 2.371 102 S HA -0.015 4.463 4.470 0.014 0.000 0.224 102 S C 1.449 176.097 174.600 0.080 0.000 1.029 102 S CA 0.533 58.750 58.200 0.027 0.000 0.978 102 S CB -0.125 63.094 63.200 0.032 0.000 0.833 102 S HN 0.056 nan 8.310 nan 0.000 0.466 103 H N 0.993 120.065 119.070 0.003 0.000 2.353 103 H HA -0.168 4.436 4.556 0.080 0.000 0.300 103 H C 1.598 176.963 175.328 0.062 0.000 1.090 103 H CA 0.078 56.159 56.048 0.056 0.000 1.327 103 H CB 0.111 29.919 29.762 0.078 0.000 1.383 103 H HN 0.187 nan 8.280 nan 0.000 0.508 104 C N 0.310 119.649 119.300 0.065 0.000 2.456 104 C HA 0.001 4.441 4.460 -0.034 0.000 0.279 104 C C 2.939 177.901 174.990 -0.047 0.000 1.427 104 C CA -0.298 58.724 59.018 0.006 0.000 1.778 104 C CB -0.905 26.877 27.740 0.069 0.000 1.842 104 C HN 0.500 nan 8.230 nan 0.000 0.531 105 L N 0.439 121.650 121.223 -0.021 0.000 2.270 105 L HA 0.049 4.398 4.340 0.013 0.000 0.210 105 L C 1.671 178.539 176.870 -0.004 0.000 1.104 105 L CA 0.802 55.650 54.840 0.013 0.000 0.804 105 L CB -0.658 41.436 42.059 0.058 0.000 0.937 105 L HN 0.294 nan 8.230 nan 0.000 0.450 106 L N -2.012 119.185 121.223 -0.044 0.000 2.162 106 L HA -0.083 4.265 4.340 0.014 0.000 0.205 106 L C 2.143 178.846 176.870 -0.279 0.000 1.086 106 L CA 0.314 55.112 54.840 -0.070 0.000 0.778 106 L CB -0.191 41.880 42.059 0.019 0.000 0.928 106 L HN 0.124 nan 8.230 nan 0.000 0.446 107 V N 0.128 119.861 119.914 -0.301 0.000 2.392 107 V HA -0.301 3.597 4.120 -0.371 0.000 0.249 107 V C 2.148 178.063 176.094 -0.298 0.000 1.059 107 V CA 2.088 64.192 62.300 -0.326 0.000 1.051 107 V CB -0.369 31.288 31.823 -0.276 0.000 0.658 107 V HN 0.370 nan 8.190 nan 0.000 0.455 108 T N -0.126 114.298 114.554 -0.216 0.000 2.701 108 T HA -0.156 4.110 4.350 -0.141 0.000 0.263 108 T C 2.010 176.551 174.700 -0.264 0.000 1.040 108 T CA 1.104 63.098 62.100 -0.177 0.000 1.147 108 T CB 0.065 68.865 68.868 -0.112 0.000 0.865 108 T HN 0.111 nan 8.240 nan 0.000 0.426 109 L N 1.665 122.725 121.223 -0.271 0.000 2.127 109 L HA -0.261 3.901 4.340 -0.296 0.000 0.211 109 L C 2.512 179.118 176.870 -0.439 0.000 1.089 109 L CA 0.761 55.442 54.840 -0.264 0.000 0.757 109 L CB -0.520 41.518 42.059 -0.036 0.000 0.899 109 L HN 0.048 nan 8.230 nan 0.000 0.434 110 A N 0.317 122.648 122.820 -0.815 0.000 1.897 110 A HA -0.169 3.362 4.320 -1.314 0.000 0.215 110 A C 2.201 179.454 177.584 -0.552 0.000 1.181 110 A CA 0.414 51.762 52.037 -1.149 0.000 0.620 110 A CB -0.205 17.824 19.000 -1.618 0.000 0.821 110 A HN 0.136 nan 8.150 nan 0.000 0.443 111 A N -1.589 120.959 122.820 -0.453 0.000 2.168 111 A HA -0.072 4.049 4.320 -0.333 0.000 0.215 111 A C 1.546 178.829 177.584 -0.502 0.000 1.152 111 A CA 0.658 52.451 52.037 -0.406 0.000 0.716 111 A CB -0.613 18.154 19.000 -0.387 0.000 0.794 111 A HN 0.326 nan 8.150 nan 0.000 0.465 112 H N -2.018 116.842 119.070 -0.350 0.000 2.885 112 H HA 0.229 4.639 4.556 -0.244 0.000 0.260 112 H C -0.323 174.895 175.328 -0.184 0.000 0.985 112 H CA 0.014 55.869 56.048 -0.321 0.000 1.210 112 H CB 0.626 29.995 29.762 -0.654 0.000 1.466 112 H HN 0.024 nan 8.280 nan 0.000 0.493 113 L N 2.190 123.371 121.223 -0.071 0.000 2.581 113 L HA 0.513 4.874 4.340 0.034 0.000 0.241 113 L C -1.762 175.126 176.870 0.030 0.000 1.265 113 L CA -1.860 52.989 54.840 0.014 0.000 0.954 113 L CB -0.163 41.939 42.059 0.071 0.000 1.269 113 L HN -0.390 nan 8.230 nan 0.000 0.475 114 P HA -0.073 4.356 4.420 0.015 0.000 0.215 114 P C 1.000 178.337 177.300 0.062 0.000 1.157 114 P CA 1.164 64.275 63.100 0.018 0.000 0.868 114 P CB 0.307 32.000 31.700 -0.013 0.000 0.788 115 A N 0.275 123.125 122.820 0.051 0.000 1.873 115 A HA -0.078 4.269 4.320 0.044 0.000 0.215 115 A C 2.295 179.921 177.584 0.070 0.000 1.186 115 A CA 1.102 53.170 52.037 0.052 0.000 0.616 115 A CB -0.762 18.261 19.000 0.038 0.000 0.823 115 A HN 0.021 nan 8.150 nan 0.000 0.442 116 E N -0.944 119.311 120.200 0.092 0.000 2.076 116 E HA 0.032 4.423 4.350 0.069 0.000 0.190 116 E C 0.470 177.150 176.600 0.132 0.000 0.979 116 E CA 0.199 56.660 56.400 0.101 0.000 0.807 116 E CB -0.323 29.442 29.700 0.108 0.000 0.761 116 E HN 0.485 nan 8.360 nan 0.000 0.454 117 F N 3.323 123.281 119.950 0.013 0.000 2.636 117 F HA -0.069 4.474 4.527 0.027 0.000 0.338 117 F C -0.287 175.532 175.800 0.031 0.000 1.305 117 F CA -0.567 57.440 58.000 0.012 0.000 1.138 117 F CB -0.100 38.882 39.000 -0.031 0.000 1.579 117 F HN -0.478 nan 8.300 nan 0.000 0.679 118 T N 3.732 118.202 114.554 -0.141 0.000 2.927 118 T HA 0.370 4.697 4.350 -0.039 0.000 0.281 118 T C -1.110 173.479 174.700 -0.185 0.000 0.998 118 T CA -2.327 59.710 62.100 -0.105 0.000 1.019 118 T CB 0.613 69.453 68.868 -0.047 0.000 1.061 118 T HN -0.474 nan 8.240 nan 0.000 0.518 119 P HA -0.279 4.094 4.420 -0.079 0.000 0.216 119 P C 1.213 178.443 177.300 -0.117 0.000 1.157 119 P CA 1.116 64.160 63.100 -0.092 0.000 0.880 119 P CB -0.080 31.588 31.700 -0.053 0.000 0.791 120 A N -1.394 121.374 122.820 -0.087 0.000 1.972 120 A HA -0.132 4.144 4.320 -0.073 0.000 0.219 120 A C 2.094 179.634 177.584 -0.073 0.000 1.169 120 A CA 1.467 53.461 52.037 -0.071 0.000 0.635 120 A CB -0.839 18.134 19.000 -0.046 0.000 0.810 120 A HN -0.027 nan 8.150 nan 0.000 0.446 121 V N -0.683 119.172 119.914 -0.098 0.000 2.453 121 V HA -0.220 3.879 4.120 -0.036 0.000 0.247 121 V C 1.590 177.622 176.094 -0.103 0.000 1.048 121 V CA -0.079 62.170 62.300 -0.085 0.000 1.049 121 V CB 0.029 31.808 31.823 -0.074 0.000 0.672 121 V HN -0.081 nan 8.190 nan 0.000 0.457 122 H N 0.407 119.214 119.070 -0.440 0.000 2.319 122 H HA -0.104 4.128 4.556 -0.540 0.000 0.299 122 H C 1.865 177.104 175.328 -0.147 0.000 1.092 122 H CA 0.237 55.984 56.048 -0.501 0.000 1.302 122 H CB 0.410 29.748 29.762 -0.707 0.000 1.373 122 H HN 0.093 nan 8.280 nan 0.000 0.497 123 A N 0.107 122.875 122.820 -0.086 0.000 1.933 123 A HA -0.168 4.062 4.320 -0.149 0.000 0.218 123 A C 2.570 180.158 177.584 0.006 0.000 1.175 123 A CA 1.835 53.818 52.037 -0.091 0.000 0.628 123 A CB -0.648 18.288 19.000 -0.107 0.000 0.814 123 A HN 0.503 nan 8.150 nan 0.000 0.444 124 S N 0.260 115.974 115.700 0.023 0.000 2.371 124 S HA -0.079 4.419 4.470 0.047 0.000 0.224 124 S C 2.102 176.778 174.600 0.126 0.000 1.029 124 S CA 0.372 58.605 58.200 0.054 0.000 0.978 124 S CB -0.296 62.919 63.200 0.025 0.000 0.833 124 S HN 0.441 nan 8.310 nan 0.000 0.466 125 L N 1.780 123.098 121.223 0.158 0.000 2.046 125 L HA -0.245 4.268 4.340 0.289 0.000 0.208 125 L C 1.991 179.012 176.870 0.252 0.000 1.077 125 L CA 0.716 55.706 54.840 0.251 0.000 0.747 125 L CB -0.503 41.725 42.059 0.282 0.000 0.896 125 L HN 0.148 nan 8.230 nan 0.000 0.432 126 D N -0.555 119.972 120.400 0.212 0.000 2.178 126 D HA -0.165 4.579 4.640 0.172 0.000 0.201 126 D C 1.325 177.685 176.300 0.100 0.000 0.980 126 D CA 1.120 55.219 54.000 0.165 0.000 0.842 126 D CB 0.334 41.231 40.800 0.162 0.000 0.948 126 D HN 0.170 nan 8.370 nan 0.000 0.472 127 K N -0.388 120.071 120.400 0.099 0.000 1.991 127 K HA -0.057 4.282 4.320 0.033 0.000 0.207 127 K C 1.952 178.599 176.600 0.078 0.000 1.045 127 K CA -0.011 56.317 56.287 0.068 0.000 0.937 127 K CB -0.187 32.351 32.500 0.065 0.000 0.720 127 K HN 0.098 nan 8.250 nan 0.000 0.438 128 F N 2.631 122.575 119.950 -0.011 0.000 2.063 128 F HA -0.340 4.162 4.527 -0.043 0.000 0.298 128 F C 1.865 177.639 175.800 -0.042 0.000 1.109 128 F CA 1.658 59.637 58.000 -0.035 0.000 1.212 128 F CB -0.119 38.853 39.000 -0.045 0.000 0.973 128 F HN -0.071 nan 8.300 nan 0.000 0.480 129 L N -0.032 121.020 121.223 -0.285 0.000 2.042 129 L HA -0.243 3.713 4.340 -0.640 0.000 0.210 129 L C 2.804 179.521 176.870 -0.255 0.000 1.076 129 L CA 1.423 56.051 54.840 -0.353 0.000 0.749 129 L CB -1.183 40.826 42.059 -0.083 0.000 0.893 129 L HN 0.314 nan 8.230 nan 0.000 0.432 130 A N -1.338 121.399 122.820 -0.137 0.000 1.969 130 A HA -0.205 4.052 4.320 -0.104 0.000 0.218 130 A C 2.675 180.163 177.584 -0.160 0.000 1.169 130 A CA 0.680 52.649 52.037 -0.113 0.000 0.635 130 A CB -0.413 18.552 19.000 -0.058 0.000 0.810 130 A HN 0.293 nan 8.150 nan 0.000 0.445 131 S N -1.012 114.583 115.700 -0.174 0.000 2.423 131 S HA -0.015 4.380 4.470 -0.125 0.000 0.231 131 S C 1.502 175.962 174.600 -0.232 0.000 1.014 131 S CA 0.402 58.505 58.200 -0.162 0.000 0.965 131 S CB 0.088 63.237 63.200 -0.085 0.000 0.785 131 S HN -0.007 nan 8.310 nan 0.000 0.495 132 V N 0.916 120.613 119.914 -0.361 0.000 2.591 132 V HA 0.021 3.970 4.120 -0.285 0.000 0.249 132 V C 0.403 176.342 176.094 -0.258 0.000 1.053 132 V CA -0.077 62.013 62.300 -0.349 0.000 1.068 132 V CB 0.466 31.982 31.823 -0.512 0.000 0.689 132 V HN -0.145 nan 8.190 nan 0.000 0.462 133 S N 0.719 116.274 115.700 -0.241 0.000 2.383 133 S HA 0.079 4.362 4.470 -0.312 0.000 0.227 133 S C 1.510 175.839 174.600 -0.452 0.000 1.026 133 S CA 0.808 58.823 58.200 -0.309 0.000 0.981 133 S CB -0.143 62.949 63.200 -0.181 0.000 0.818 133 S HN 0.053 nan 8.310 nan 0.000 0.472 134 T N 1.579 115.951 114.554 -0.304 0.000 2.904 134 T HA 0.007 4.168 4.350 -0.315 0.000 0.267 134 T C 1.739 176.287 174.700 -0.253 0.000 1.059 134 T CA 0.637 62.575 62.100 -0.270 0.000 1.137 134 T CB 0.203 68.963 68.868 -0.179 0.000 0.879 134 T HN 0.282 nan 8.240 nan 0.000 0.467 135 V N 1.464 121.246 119.914 -0.219 0.000 2.379 135 V HA -0.159 3.884 4.120 -0.129 0.000 0.245 135 V C 1.937 177.922 176.094 -0.183 0.000 1.044 135 V CA 1.015 63.218 62.300 -0.162 0.000 1.036 135 V CB -0.111 31.641 31.823 -0.118 0.000 0.664 135 V HN -0.323 nan 8.190 nan 0.000 0.453 136 L N -0.732 120.330 121.223 -0.268 0.000 2.275 136 L HA -0.045 4.214 4.340 -0.136 0.000 0.215 136 L C 1.942 178.633 176.870 -0.300 0.000 1.119 136 L CA 0.418 55.091 54.840 -0.278 0.000 0.790 136 L CB -0.686 41.151 42.059 -0.369 0.000 0.919 136 L HN -0.013 nan 8.230 nan 0.000 0.443 137 T N -4.566 109.684 114.554 -0.506 0.000 3.054 137 T HA 0.177 4.089 4.350 -0.730 0.000 0.255 137 T C 1.247 175.780 174.700 -0.278 0.000 1.035 137 T CA -0.112 61.591 62.100 -0.662 0.000 0.941 137 T CB 0.023 68.269 68.868 -1.036 0.000 1.026 137 T HN -0.028 nan 8.240 nan 0.000 0.533 138 S N 2.133 117.736 115.700 -0.163 0.000 2.419 138 S HA -0.088 4.320 4.470 -0.103 0.000 0.233 138 S C 1.536 176.139 174.600 0.006 0.000 1.016 138 S CA 0.448 58.599 58.200 -0.082 0.000 0.974 138 S CB -0.280 62.873 63.200 -0.079 0.000 0.786 138 S HN 0.360 nan 8.310 nan 0.000 0.492 139 K N -0.085 120.350 120.400 0.059 0.000 2.446 139 K HA 0.148 4.497 4.320 0.048 0.000 0.203 139 K C 1.154 177.822 176.600 0.114 0.000 1.027 139 K CA -0.337 55.983 56.287 0.056 0.000 1.166 139 K CB 0.045 32.523 32.500 -0.037 0.000 0.869 139 K HN 0.065 nan 8.250 nan 0.000 0.504 140 Y N 1.940 122.204 120.300 -0.061 0.000 2.574 140 Y HA -0.188 4.350 4.550 -0.019 0.000 0.294 140 Y C 0.890 176.804 175.900 0.022 0.000 1.142 140 Y CA 0.097 58.183 58.100 -0.022 0.000 1.314 140 Y CB 0.377 38.814 38.460 -0.037 0.000 0.991 140 Y HN -0.197 nan 8.280 nan 0.000 0.555 141 R N 0.000 120.588 120.500 0.146 0.000 2.786 141 R HA 0.000 4.394 4.340 0.089 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535