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 1yie_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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.026 124.267 121.223 0.030 0.000 2.260 2 L HA 0.574 4.914 4.340 -0.001 0.000 0.289 2 L C 0.424 177.309 176.870 0.026 0.000 1.057 2 L CA 0.148 55.014 54.840 0.043 0.000 0.811 2 L CB 1.538 43.643 42.059 0.077 0.000 1.184 2 L HN 0.763 nan 8.230 nan 0.000 0.429 3 S N 3.884 119.595 115.700 0.018 0.000 2.632 3 S HA 0.357 4.826 4.470 -0.001 0.000 0.267 3 S C -1.853 172.751 174.600 0.005 0.000 1.276 3 S CA -1.168 57.037 58.200 0.009 0.000 0.998 3 S CB 1.294 64.497 63.200 0.005 0.000 0.953 3 S HN 0.384 nan 8.310 nan 0.000 0.547 4 P HA -0.046 nan 4.420 nan 0.000 0.216 4 P C 1.547 178.844 177.300 -0.006 0.000 1.150 4 P CA 1.952 65.051 63.100 -0.002 0.000 0.837 4 P CB -0.321 31.378 31.700 -0.002 0.000 0.786 5 A N 0.148 122.966 122.820 -0.005 0.000 1.877 5 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 5 A C 2.062 179.641 177.584 -0.008 0.000 1.186 5 A CA 2.069 54.102 52.037 -0.007 0.000 0.620 5 A CB -1.475 17.521 19.000 -0.006 0.000 0.822 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N -0.018 120.380 120.400 -0.003 0.000 2.133 6 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 6 D C 1.910 178.199 176.300 -0.019 0.000 0.997 6 D CA 1.628 55.628 54.000 0.001 0.000 0.840 6 D CB -0.307 40.506 40.800 0.022 0.000 0.947 6 D HN 0.540 nan 8.370 nan 0.000 0.452 7 K N 0.109 120.496 120.400 -0.023 0.000 2.097 7 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 7 K C 2.209 178.773 176.600 -0.059 0.000 1.049 7 K CA 1.232 57.488 56.287 -0.052 0.000 0.933 7 K CB -0.189 32.292 32.500 -0.032 0.000 0.717 7 K HN 0.085 nan 8.250 nan 0.000 0.442 8 T N 1.181 115.715 114.554 -0.034 0.000 2.708 8 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 8 T C 1.531 176.217 174.700 -0.024 0.000 1.037 8 T CA 1.542 63.627 62.100 -0.026 0.000 1.146 8 T CB -0.425 68.434 68.868 -0.014 0.000 0.865 8 T HN 0.334 nan 8.240 nan 0.000 0.435 9 N N 0.704 119.390 118.700 -0.022 0.000 2.013 9 N HA -0.120 4.619 4.740 -0.001 0.000 0.195 9 N C 1.934 177.436 175.510 -0.015 0.000 1.051 9 N CA 1.301 54.345 53.050 -0.010 0.000 0.851 9 N CB -0.427 38.056 38.487 -0.007 0.000 1.044 9 N HN 0.082 nan 8.380 nan 0.000 0.422 10 V N 2.059 121.931 119.914 -0.069 0.000 2.282 10 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 10 V C 2.272 178.305 176.094 -0.101 0.000 1.057 10 V CA 1.616 63.819 62.300 -0.163 0.000 1.032 10 V CB -0.474 31.091 31.823 -0.430 0.000 0.645 10 V HN 0.306 nan 8.190 nan 0.000 0.447 11 K N 0.181 120.525 120.400 -0.094 0.000 2.032 11 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 11 K C 2.331 178.950 176.600 0.032 0.000 1.048 11 K CA 1.734 58.001 56.287 -0.034 0.000 0.927 11 K CB -0.784 31.692 32.500 -0.039 0.000 0.712 11 K HN 0.502 nan 8.250 nan 0.000 0.441 12 A N 1.507 124.340 122.820 0.023 0.000 1.858 12 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 12 A C 2.458 180.083 177.584 0.067 0.000 1.190 12 A CA 2.247 54.306 52.037 0.037 0.000 0.617 12 A CB -0.721 18.294 19.000 0.025 0.000 0.827 12 A HN 0.331 nan 8.150 nan 0.000 0.443 13 A N -1.870 121.007 122.820 0.095 0.000 1.898 13 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 13 A C 2.134 179.827 177.584 0.182 0.000 1.181 13 A CA 1.309 53.432 52.037 0.142 0.000 0.620 13 A CB -0.835 18.273 19.000 0.181 0.000 0.819 13 A HN 0.833 nan 8.150 nan 0.000 0.442 14 W N 0.839 122.136 121.300 -0.005 0.000 2.519 14 W HA -0.062 4.598 4.660 -0.000 0.000 0.266 14 W C 1.962 178.478 176.519 -0.004 0.000 1.253 14 W CA 1.027 58.370 57.345 -0.003 0.000 1.274 14 W CB -0.221 29.208 29.460 -0.052 0.000 1.114 14 W HN 0.404 nan 8.180 nan 0.000 0.596 15 G N 1.116 109.979 108.800 0.106 0.000 2.421 15 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 15 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 15 G C 1.587 176.468 174.900 -0.032 0.000 1.171 15 G CA 0.759 45.876 45.100 0.028 0.000 0.775 15 G HN 0.026 nan 8.290 nan 0.000 0.543 16 K N 0.366 120.759 120.400 -0.012 0.000 2.211 16 K HA 0.046 4.365 4.320 -0.001 0.000 0.203 16 K C 2.599 179.160 176.600 -0.065 0.000 1.050 16 K CA 0.410 56.688 56.287 -0.016 0.000 0.945 16 K CB -0.505 32.011 32.500 0.026 0.000 0.732 16 K HN 0.300 nan 8.250 nan 0.000 0.451 17 V N 0.603 120.413 119.914 -0.173 0.000 2.261 17 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 17 V C 2.018 177.902 176.094 -0.350 0.000 1.047 17 V CA 1.966 64.055 62.300 -0.351 0.000 1.015 17 V CB -1.213 30.142 31.823 -0.779 0.000 0.642 17 V HN 0.564 nan 8.190 nan 0.000 0.446 18 G N 0.402 108.993 108.800 -0.348 0.000 2.704 18 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.344 18 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.344 18 G C 1.245 175.966 174.900 -0.299 0.000 1.200 18 G CA 1.241 46.191 45.100 -0.250 0.000 0.962 18 G HN 1.207 nan 8.290 nan 0.000 0.552 19 A N -0.807 121.830 122.820 -0.305 0.000 2.206 19 A HA 0.268 4.587 4.320 -0.001 0.000 0.211 19 A C 1.778 178.988 177.584 -0.622 0.000 1.158 19 A CA 1.742 53.526 52.037 -0.422 0.000 0.761 19 A CB -0.357 18.372 19.000 -0.453 0.000 0.801 19 A HN 0.752 nan 8.150 nan 0.000 0.473 20 H N -1.253 117.512 119.070 -0.508 0.000 2.595 20 H HA 0.240 4.795 4.556 -0.001 0.000 0.265 20 H C 2.420 177.220 175.328 -0.880 0.000 0.953 20 H CA 0.621 56.223 56.048 -0.744 0.000 1.197 20 H CB -0.071 29.010 29.762 -1.135 0.000 1.438 20 H HN 0.515 nan 8.280 nan 0.000 0.531 21 A N 1.604 124.022 122.820 -0.671 0.000 1.923 21 A HA -0.286 4.033 4.320 -0.001 0.000 0.222 21 A C 2.747 180.194 177.584 -0.228 0.000 1.258 21 A CA 2.286 54.008 52.037 -0.525 0.000 0.670 21 A CB -1.451 17.285 19.000 -0.440 0.000 0.834 21 A HN 0.490 nan 8.150 nan 0.000 0.470 22 G N 0.004 108.700 108.800 -0.174 0.000 2.446 22 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 22 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 22 G C 1.423 176.296 174.900 -0.045 0.000 1.168 22 G CA 1.321 46.379 45.100 -0.071 0.000 0.771 22 G HN 0.880 nan 8.290 nan 0.000 0.551 23 E N -0.639 119.507 120.200 -0.090 0.000 2.274 23 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 23 E C 1.933 178.601 176.600 0.113 0.000 0.996 23 E CA 0.622 57.022 56.400 -0.001 0.000 0.840 23 E CB -0.499 29.205 29.700 0.006 0.000 0.772 23 E HN 0.740 nan 8.360 nan 0.000 0.491 24 Y N 0.868 121.095 120.300 -0.122 0.000 2.365 24 Y HA 0.087 4.636 4.550 -0.002 0.000 0.293 24 Y C 2.713 178.590 175.900 -0.040 0.000 1.119 24 Y CA 0.002 58.013 58.100 -0.149 0.000 1.203 24 Y CB 0.096 38.423 38.460 -0.221 0.000 1.026 24 Y HN 0.203 nan 8.280 nan 0.000 0.549 25 G N 0.436 109.326 108.800 0.149 0.000 2.404 25 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.215 25 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.215 25 G C 1.848 176.796 174.900 0.079 0.000 1.174 25 G CA 0.946 46.121 45.100 0.124 0.000 0.780 25 G HN 0.409 nan 8.290 nan 0.000 0.537 26 A N 0.798 123.660 122.820 0.071 0.000 1.902 26 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 26 A C 2.169 179.774 177.584 0.035 0.000 1.181 26 A CA 2.059 54.133 52.037 0.061 0.000 0.623 26 A CB -0.502 18.529 19.000 0.052 0.000 0.818 26 A HN 0.509 nan 8.150 nan 0.000 0.443 27 E N -0.015 120.211 120.200 0.043 0.000 2.110 27 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 27 E C 2.067 178.666 176.600 -0.002 0.000 0.988 27 E CA 1.077 57.496 56.400 0.032 0.000 0.804 27 E CB -0.283 29.453 29.700 0.059 0.000 0.745 27 E HN 0.519 nan 8.360 nan 0.000 0.458 28 A N 1.202 124.020 122.820 -0.003 0.000 1.902 28 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 28 A C 2.227 179.741 177.584 -0.117 0.000 1.181 28 A CA 1.261 53.277 52.037 -0.035 0.000 0.623 28 A CB -0.683 18.321 19.000 0.007 0.000 0.818 28 A HN 0.330 nan 8.150 nan 0.000 0.443 29 L N -1.095 120.033 121.223 -0.158 0.000 2.046 29 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 29 L C 2.656 179.229 176.870 -0.496 0.000 1.077 29 L CA 1.830 56.415 54.840 -0.425 0.000 0.747 29 L CB -0.546 41.356 42.059 -0.262 0.000 0.896 29 L HN 0.518 nan 8.230 nan 0.000 0.432 30 E N 0.158 120.278 120.200 -0.134 0.000 2.051 30 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 30 E C 2.381 178.981 176.600 -0.002 0.000 0.991 30 E CA 1.122 57.536 56.400 0.024 0.000 0.799 30 E CB 0.115 29.847 29.700 0.055 0.000 0.748 30 E HN 0.337 nan 8.360 nan 0.000 0.449 31 R N -0.030 120.444 120.500 -0.042 0.000 2.091 31 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 31 R C 2.499 178.784 176.300 -0.024 0.000 1.136 31 R CA 1.569 57.650 56.100 -0.031 0.000 0.959 31 R CB -0.364 29.912 30.300 -0.040 0.000 0.856 31 R HN 0.315 nan 8.270 nan 0.000 0.437 32 M N 0.197 119.745 119.600 -0.086 0.000 2.065 32 M HA -0.199 4.280 4.480 -0.001 0.000 0.259 32 M C 1.565 177.891 176.300 0.043 0.000 1.069 32 M CA 1.868 57.147 55.300 -0.034 0.000 1.110 32 M CB -0.095 32.317 32.600 -0.314 0.000 1.328 32 M HN 0.013 nan 8.290 nan 0.000 0.405 33 F N 0.486 120.456 119.950 0.034 0.000 2.161 33 F HA -0.204 4.322 4.527 -0.001 0.000 0.300 33 F C 2.158 177.964 175.800 0.010 0.000 1.089 33 F CA 1.227 59.230 58.000 0.004 0.000 1.282 33 F CB -1.111 37.853 39.000 -0.060 0.000 1.010 33 F HN 0.178 nan 8.300 nan 0.000 0.485 34 L N -1.071 120.246 121.223 0.157 0.000 2.049 34 L HA -0.152 4.188 4.340 -0.001 0.000 0.203 34 L C 2.416 179.253 176.870 -0.054 0.000 1.074 34 L CA 1.436 56.306 54.840 0.051 0.000 0.749 34 L CB -0.789 41.286 42.059 0.026 0.000 0.907 34 L HN 0.044 nan 8.230 nan 0.000 0.439 35 S N -0.532 115.063 115.700 -0.174 0.000 2.406 35 S HA -0.025 4.444 4.470 -0.001 0.000 0.228 35 S C 0.204 174.403 174.600 -0.668 0.000 1.020 35 S CA 0.887 58.759 58.200 -0.547 0.000 0.965 35 S CB -0.087 62.606 63.200 -0.845 0.000 0.798 35 S HN 0.235 nan 8.310 nan 0.000 0.488 36 F N 0.124 120.116 119.950 0.071 0.000 2.824 36 F HA 0.411 4.938 4.527 -0.001 0.000 0.375 36 F C -2.680 173.189 175.800 0.115 0.000 1.190 36 F CA -2.234 55.812 58.000 0.076 0.000 1.180 36 F CB 1.177 40.214 39.000 0.062 0.000 1.477 36 F HN -0.132 nan 8.300 nan 0.000 0.542 37 P HA -0.108 nan 4.420 nan 0.000 0.230 37 P C 1.676 179.088 177.300 0.186 0.000 1.158 37 P CA 1.247 64.462 63.100 0.191 0.000 0.769 37 P CB 0.024 31.790 31.700 0.109 0.000 0.807 38 T N -4.105 110.566 114.554 0.195 0.000 2.962 38 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 38 T C 1.749 176.575 174.700 0.211 0.000 1.088 38 T CA 1.761 63.955 62.100 0.157 0.000 1.127 38 T CB -1.721 67.231 68.868 0.139 0.000 0.883 38 T HN 0.196 nan 8.240 nan 0.000 0.493 39 T N 0.580 115.320 114.554 0.310 0.000 2.929 39 T HA -0.016 4.333 4.350 -0.001 0.000 0.271 39 T C 1.721 176.782 174.700 0.602 0.000 1.085 39 T CA 0.701 63.075 62.100 0.456 0.000 1.125 39 T CB -0.505 68.580 68.868 0.361 0.000 0.874 39 T HN 0.504 nan 8.240 nan 0.000 0.494 40 K N 1.369 121.998 120.400 0.381 0.000 2.432 40 K HA 0.006 4.325 4.320 -0.001 0.000 0.196 40 K C 2.455 179.130 176.600 0.125 0.000 1.038 40 K CA 1.281 57.654 56.287 0.144 0.000 0.986 40 K CB -0.374 32.069 32.500 -0.095 0.000 0.782 40 K HN 0.667 nan 8.250 nan 0.000 0.485 41 T N -1.735 112.859 114.554 0.066 0.000 3.007 41 T HA -0.123 4.227 4.350 -0.001 0.000 0.270 41 T C 1.504 176.072 174.700 -0.220 0.000 1.107 41 T CA 0.761 62.785 62.100 -0.127 0.000 1.118 41 T CB -0.293 68.440 68.868 -0.224 0.000 0.889 41 T HN 0.167 nan 8.240 nan 0.000 0.506 42 Y N 0.260 120.596 120.300 0.060 0.000 2.517 42 Y HA 0.378 4.927 4.550 -0.001 0.000 0.281 42 Y C 0.564 176.260 175.900 -0.340 0.000 1.125 42 Y CA -0.578 57.432 58.100 -0.150 0.000 1.283 42 Y CB 0.097 38.419 38.460 -0.231 0.000 1.042 42 Y HN 0.248 nan 8.280 nan 0.000 0.547 43 F N 0.168 120.083 119.950 -0.058 0.000 2.831 43 F HA 0.364 4.890 4.527 -0.002 0.000 0.355 43 F C -1.828 173.831 175.800 -0.235 0.000 1.341 43 F CA -2.650 55.144 58.000 -0.343 0.000 1.201 43 F CB 0.290 38.847 39.000 -0.737 0.000 1.058 43 F HN -0.114 nan 8.300 nan 0.000 0.514 44 P HA -0.170 nan 4.420 nan 0.000 0.223 44 P C 1.138 178.527 177.300 0.149 0.000 1.151 44 P CA 1.556 64.717 63.100 0.102 0.000 0.787 44 P CB -0.148 31.603 31.700 0.084 0.000 0.788 45 H N -2.923 116.220 119.070 0.122 0.000 2.533 45 H HA 0.231 4.786 4.556 -0.001 0.000 0.271 45 H C -0.109 175.400 175.328 0.302 0.000 1.000 45 H CA -0.500 55.650 56.048 0.170 0.000 1.149 45 H CB -0.765 29.091 29.762 0.157 0.000 1.375 45 H HN 0.019 nan 8.280 nan 0.000 0.582 46 F N 1.796 121.542 119.950 -0.341 0.000 2.483 46 F HA 0.258 4.785 4.527 -0.001 0.000 0.329 46 F C 0.124 175.832 175.800 -0.153 0.000 1.064 46 F CA -1.769 56.079 58.000 -0.253 0.000 0.986 46 F CB 1.659 40.501 39.000 -0.264 0.000 1.218 46 F HN 0.000 nan 8.300 nan 0.000 0.484 47 D N 2.174 122.579 120.400 0.008 0.000 2.359 47 D HA 0.266 4.905 4.640 -0.001 0.000 0.230 47 D C -0.164 176.127 176.300 -0.014 0.000 1.118 47 D CA 0.054 54.040 54.000 -0.024 0.000 0.844 47 D CB 0.437 41.205 40.800 -0.053 0.000 1.059 47 D HN 0.474 nan 8.370 nan 0.000 0.493 48 L N 2.786 123.979 121.223 -0.050 0.000 2.791 48 L HA 0.172 4.511 4.340 -0.001 0.000 0.239 48 L C 0.871 177.727 176.870 -0.023 0.000 1.203 48 L CA -0.440 54.345 54.840 -0.092 0.000 1.002 48 L CB -0.386 41.499 42.059 -0.291 0.000 1.295 48 L HN 0.327 nan 8.230 nan 0.000 0.504 49 S N -2.147 113.552 115.700 -0.001 0.000 2.600 49 S HA 0.056 4.525 4.470 -0.001 0.000 0.265 49 S C 0.025 174.661 174.600 0.059 0.000 1.325 49 S CA -0.483 57.739 58.200 0.037 0.000 1.002 49 S CB 0.508 63.727 63.200 0.031 0.000 0.921 49 S HN 0.327 nan 8.310 nan 0.000 0.554 50 H N 0.188 119.270 119.070 0.020 0.000 3.082 50 H HA 0.417 4.973 4.556 -0.001 0.000 0.275 50 H C 1.454 176.796 175.328 0.024 0.000 1.032 50 H CA 1.381 57.446 56.048 0.027 0.000 1.477 50 H CB -0.509 29.265 29.762 0.021 0.000 1.520 50 H HN 1.097 nan 8.280 nan 0.000 0.521 51 G N 3.018 111.608 108.800 -0.350 0.000 2.179 51 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.220 51 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.220 51 G C 0.465 175.317 174.900 -0.080 0.000 0.990 51 G CA 0.133 45.118 45.100 -0.192 0.000 0.646 51 G HN 0.849 nan 8.290 nan 0.000 0.517 52 S N 0.661 116.326 115.700 -0.058 0.000 2.626 52 S HA 0.386 4.855 4.470 -0.001 0.000 0.303 52 S C 1.931 176.508 174.600 -0.038 0.000 1.256 52 S CA 0.885 59.064 58.200 -0.035 0.000 1.069 52 S CB 0.649 63.836 63.200 -0.021 0.000 0.807 52 S HN 1.707 nan 8.310 nan 0.000 0.500 53 A N 4.580 127.372 122.820 -0.047 0.000 1.972 53 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 53 A C 2.129 179.675 177.584 -0.062 0.000 1.169 53 A CA 1.622 53.633 52.037 -0.045 0.000 0.635 53 A CB -0.582 18.391 19.000 -0.045 0.000 0.810 53 A HN 0.935 nan 8.150 nan 0.000 0.446 54 Q N -0.469 119.250 119.800 -0.134 0.000 2.046 54 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 54 Q C 2.095 178.068 176.000 -0.046 0.000 0.975 54 Q CA 1.830 57.462 55.803 -0.285 0.000 0.836 54 Q CB -0.221 28.093 28.738 -0.707 0.000 0.896 54 Q HN 0.506 nan 8.270 nan 0.000 0.428 55 V N 1.272 121.230 119.914 0.074 0.000 2.261 55 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 55 V C 2.049 178.251 176.094 0.179 0.000 1.047 55 V CA 2.088 64.529 62.300 0.235 0.000 1.015 55 V CB -0.611 31.322 31.823 0.183 0.000 0.642 55 V HN 0.337 nan 8.190 nan 0.000 0.446 56 K N 0.644 121.092 120.400 0.079 0.000 2.044 56 K HA -0.156 4.164 4.320 -0.001 0.000 0.210 56 K C 2.301 178.942 176.600 0.069 0.000 1.049 56 K CA 1.707 58.025 56.287 0.051 0.000 0.927 56 K CB -0.793 31.714 32.500 0.011 0.000 0.713 56 K HN 0.558 nan 8.250 nan 0.000 0.443 57 G N 0.528 109.372 108.800 0.073 0.000 2.418 57 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 57 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 57 G C 1.322 176.312 174.900 0.150 0.000 1.158 57 G CA 1.138 46.286 45.100 0.080 0.000 0.771 57 G HN 0.338 nan 8.290 nan 0.000 0.545 58 H N 0.642 119.811 119.070 0.164 0.000 2.357 58 H HA 0.030 4.585 4.556 -0.001 0.000 0.301 58 H C 2.725 178.171 175.328 0.198 0.000 1.082 58 H CA 1.740 57.952 56.048 0.274 0.000 1.342 58 H CB -0.491 29.585 29.762 0.523 0.000 1.389 58 H HN 0.240 nan 8.280 nan 0.000 0.511 59 G N 0.536 109.426 108.800 0.149 0.000 2.442 59 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.219 59 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.219 59 G C 1.720 176.636 174.900 0.027 0.000 1.141 59 G CA 0.813 45.957 45.100 0.073 0.000 0.763 59 G HN 0.374 nan 8.290 nan 0.000 0.554 60 K N 0.594 121.008 120.400 0.023 0.000 2.026 60 K HA -0.075 4.245 4.320 -0.001 0.000 0.208 60 K C 2.542 179.147 176.600 0.009 0.000 1.048 60 K CA 1.185 57.481 56.287 0.015 0.000 0.929 60 K CB -0.198 32.309 32.500 0.013 0.000 0.713 60 K HN 0.216 nan 8.250 nan 0.000 0.439 61 K N 0.357 120.738 120.400 -0.033 0.000 2.063 61 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 61 K C 2.106 178.683 176.600 -0.040 0.000 1.048 61 K CA 1.568 57.827 56.287 -0.046 0.000 0.928 61 K CB -0.222 32.232 32.500 -0.078 0.000 0.713 61 K HN 0.015 nan 8.250 nan 0.000 0.442 62 V N 1.546 121.406 119.914 -0.089 0.000 2.295 62 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 62 V C 2.490 178.637 176.094 0.089 0.000 1.049 62 V CA 1.964 64.259 62.300 -0.009 0.000 1.024 62 V CB -0.838 30.979 31.823 -0.011 0.000 0.648 62 V HN 0.352 nan 8.190 nan 0.000 0.447 63 A N 0.273 123.175 122.820 0.137 0.000 1.873 63 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 63 A C 2.005 179.764 177.584 0.292 0.000 1.193 63 A CA 2.358 54.565 52.037 0.282 0.000 0.629 63 A CB -0.846 18.257 19.000 0.172 0.000 0.826 63 A HN 0.537 nan 8.150 nan 0.000 0.447 64 D N -0.094 120.404 120.400 0.163 0.000 2.104 64 D HA -0.095 4.544 4.640 -0.001 0.000 0.194 64 D C 2.240 178.616 176.300 0.127 0.000 0.994 64 D CA 1.704 55.787 54.000 0.139 0.000 0.830 64 D CB -0.569 40.281 40.800 0.084 0.000 0.959 64 D HN 0.440 nan 8.370 nan 0.000 0.452 65 A N 0.429 123.304 122.820 0.092 0.000 1.940 65 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 65 A C 2.387 179.994 177.584 0.039 0.000 1.176 65 A CA 1.054 53.128 52.037 0.061 0.000 0.631 65 A CB -0.727 18.300 19.000 0.045 0.000 0.814 65 A HN 0.237 nan 8.150 nan 0.000 0.446 66 L N -1.236 120.004 121.223 0.027 0.000 2.109 66 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 66 L C 2.733 179.499 176.870 -0.173 0.000 1.086 66 L CA 1.527 56.289 54.840 -0.129 0.000 0.760 66 L CB -0.741 41.124 42.059 -0.323 0.000 0.910 66 L HN 0.315 nan 8.230 nan 0.000 0.437 67 T N -0.557 114.047 114.554 0.083 0.000 2.788 67 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 67 T C 1.662 176.414 174.700 0.087 0.000 1.044 67 T CA 1.839 64.066 62.100 0.212 0.000 1.139 67 T CB -0.291 68.805 68.868 0.380 0.000 0.867 67 T HN 0.295 nan 8.240 nan 0.000 0.454 68 N N 0.961 119.721 118.700 0.101 0.000 2.188 68 N HA 0.006 4.745 4.740 -0.001 0.000 0.184 68 N C 1.860 177.458 175.510 0.148 0.000 1.018 68 N CA 1.209 54.340 53.050 0.135 0.000 0.858 68 N CB -0.292 38.279 38.487 0.140 0.000 0.989 68 N HN 0.344 nan 8.380 nan 0.000 0.426 69 A N -0.186 122.691 122.820 0.096 0.000 1.929 69 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 69 A C 2.333 179.997 177.584 0.133 0.000 1.176 69 A CA 1.221 53.336 52.037 0.130 0.000 0.628 69 A CB -0.783 18.273 19.000 0.093 0.000 0.816 69 A HN 0.164 nan 8.150 nan 0.000 0.444 70 V N 0.102 120.026 119.914 0.016 0.000 2.255 70 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 70 V C 3.048 179.086 176.094 -0.093 0.000 1.051 70 V CA 2.066 64.278 62.300 -0.148 0.000 1.018 70 V CB -1.278 30.369 31.823 -0.294 0.000 0.641 70 V HN 0.602 nan 8.190 nan 0.000 0.445 71 A N -1.542 121.222 122.820 -0.093 0.000 2.076 71 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 71 A C 1.594 178.908 177.584 -0.451 0.000 1.160 71 A CA 1.570 53.468 52.037 -0.232 0.000 0.653 71 A CB -0.482 18.377 19.000 -0.234 0.000 0.801 71 A HN 0.744 nan 8.150 nan 0.000 0.455 72 H N -1.619 117.463 119.070 0.020 0.000 2.562 72 H HA 0.190 4.745 4.556 -0.002 0.000 0.249 72 H C 1.208 176.553 175.328 0.030 0.000 1.195 72 H CA 0.132 56.192 56.048 0.020 0.000 0.938 72 H CB 0.241 30.014 29.762 0.018 0.000 1.891 72 H HN 0.203 nan 8.280 nan 0.000 0.595 73 V N 0.602 120.559 119.914 0.071 0.000 2.660 73 V HA -0.209 3.911 4.120 -0.001 0.000 0.257 73 V C 1.246 177.387 176.094 0.078 0.000 1.088 73 V CA 2.057 64.408 62.300 0.085 0.000 1.106 73 V CB 0.067 31.904 31.823 0.022 0.000 0.686 73 V HN 0.427 nan 8.190 nan 0.000 0.481 74 D N -0.763 119.677 120.400 0.067 0.000 2.339 74 D HA 0.058 4.698 4.640 -0.001 0.000 0.217 74 D C 0.429 176.763 176.300 0.056 0.000 1.050 74 D CA 0.653 54.685 54.000 0.053 0.000 0.856 74 D CB 0.456 41.281 40.800 0.041 0.000 0.922 74 D HN 0.570 nan 8.370 nan 0.000 0.518 75 D N -0.225 120.222 120.400 0.078 0.000 3.216 75 D HA 0.139 4.778 4.640 -0.001 0.000 0.348 75 D C 1.355 177.680 176.300 0.042 0.000 1.407 75 D CA -0.094 53.937 54.000 0.052 0.000 0.744 75 D CB 0.078 40.910 40.800 0.053 0.000 1.264 75 D HN -0.204 nan 8.370 nan 0.000 0.543 76 M N 0.121 119.747 119.600 0.043 0.000 2.073 76 M HA -0.055 4.425 4.480 -0.001 0.000 0.258 76 M C -0.823 175.466 176.300 -0.018 0.000 1.070 76 M CA 1.956 57.268 55.300 0.020 0.000 1.103 76 M CB -0.971 31.633 32.600 0.007 0.000 1.321 76 M HN 0.121 nan 8.290 nan 0.000 0.405 77 P HA -0.171 nan 4.420 nan 0.000 0.217 77 P C 0.675 177.953 177.300 -0.038 0.000 1.151 77 P CA 1.370 64.445 63.100 -0.040 0.000 0.849 77 P CB -0.233 31.446 31.700 -0.034 0.000 0.787 78 N N -1.260 117.419 118.700 -0.033 0.000 2.336 78 N HA 0.032 4.772 4.740 -0.001 0.000 0.177 78 N C 1.705 177.178 175.510 -0.062 0.000 1.018 78 N CA 1.040 54.063 53.050 -0.044 0.000 0.878 78 N CB -0.634 37.828 38.487 -0.041 0.000 0.997 78 N HN 0.032 nan 8.380 nan 0.000 0.433 79 A N 1.069 123.847 122.820 -0.071 0.000 2.019 79 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 79 A C 1.922 179.480 177.584 -0.044 0.000 1.164 79 A CA 0.992 52.971 52.037 -0.097 0.000 0.644 79 A CB -0.370 18.601 19.000 -0.049 0.000 0.805 79 A HN 0.211 nan 8.150 nan 0.000 0.449 80 L N -1.484 119.719 121.223 -0.034 0.000 2.766 80 L HA 0.128 4.467 4.340 -0.001 0.000 0.242 80 L C 2.136 178.990 176.870 -0.027 0.000 1.136 80 L CA 0.080 54.904 54.840 -0.028 0.000 0.933 80 L CB 0.076 42.106 42.059 -0.048 0.000 1.241 80 L HN 0.208 nan 8.230 nan 0.000 0.522 81 S N 1.183 116.865 115.700 -0.029 0.000 2.390 81 S HA -0.357 4.112 4.470 -0.001 0.000 0.234 81 S C 2.270 176.866 174.600 -0.007 0.000 1.063 81 S CA 2.137 60.322 58.200 -0.024 0.000 1.108 81 S CB -0.134 63.054 63.200 -0.021 0.000 0.975 81 S HN 0.586 nan 8.310 nan 0.000 0.442 82 A N 0.681 123.505 122.820 0.007 0.000 1.873 82 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 82 A C 2.098 179.714 177.584 0.053 0.000 1.193 82 A CA 1.721 53.775 52.037 0.028 0.000 0.629 82 A CB -0.845 18.173 19.000 0.030 0.000 0.826 82 A HN 0.433 nan 8.150 nan 0.000 0.447 83 L N -0.336 120.928 121.223 0.069 0.000 2.141 83 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 83 L C 2.774 179.745 176.870 0.168 0.000 1.094 83 L CA 2.022 56.953 54.840 0.152 0.000 0.763 83 L CB -0.672 41.455 42.059 0.113 0.000 0.908 83 L HN 0.436 nan 8.230 nan 0.000 0.437 84 S N -0.896 114.827 115.700 0.039 0.000 2.356 84 S HA -0.196 4.273 4.470 -0.001 0.000 0.223 84 S C 1.721 176.298 174.600 -0.038 0.000 1.032 84 S CA 1.620 59.803 58.200 -0.029 0.000 1.005 84 S CB -0.200 62.954 63.200 -0.077 0.000 0.867 84 S HN 0.490 nan 8.310 nan 0.000 0.449 85 D N 0.944 121.325 120.400 -0.031 0.000 2.097 85 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 85 D C 1.990 178.300 176.300 0.017 0.000 0.984 85 D CA 0.964 54.934 54.000 -0.050 0.000 0.826 85 D CB -0.648 40.168 40.800 0.027 0.000 0.973 85 D HN 0.352 nan 8.370 nan 0.000 0.460 86 L N 0.824 122.078 121.223 0.052 0.000 1.990 86 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 86 L C 2.102 178.940 176.870 -0.055 0.000 1.072 86 L CA 2.022 56.867 54.840 0.007 0.000 0.755 86 L CB -0.707 41.353 42.059 0.002 0.000 0.889 86 L HN 0.048 nan 8.230 nan 0.000 0.432 87 H N -0.846 118.249 119.070 0.042 0.000 2.326 87 H HA 0.067 4.622 4.556 -0.001 0.000 0.301 87 H C 2.111 177.486 175.328 0.077 0.000 1.081 87 H CA 1.669 57.760 56.048 0.072 0.000 1.334 87 H CB -0.415 29.444 29.762 0.162 0.000 1.385 87 H HN 0.504 nan 8.280 nan 0.000 0.504 88 A N -0.293 122.604 122.820 0.128 0.000 1.930 88 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 88 A C 1.576 179.285 177.584 0.208 0.000 1.176 88 A CA 1.481 53.599 52.037 0.136 0.000 0.632 88 A CB -0.364 18.574 19.000 -0.103 0.000 0.819 88 A HN 0.558 nan 8.150 nan 0.000 0.445 89 H N -2.286 116.857 119.070 0.122 0.000 2.557 89 H HA 0.187 4.742 4.556 -0.001 0.000 0.281 89 H C 2.023 177.383 175.328 0.054 0.000 0.990 89 H CA 0.836 56.928 56.048 0.072 0.000 1.278 89 H CB 0.484 30.269 29.762 0.039 0.000 1.451 89 H HN 0.363 nan 8.280 nan 0.000 0.516 90 K N 0.935 121.426 120.400 0.150 0.000 2.172 90 K HA 0.070 4.389 4.320 -0.001 0.000 0.203 90 K C 1.785 178.411 176.600 0.043 0.000 1.040 90 K CA 0.228 56.557 56.287 0.070 0.000 0.974 90 K CB 0.379 32.895 32.500 0.028 0.000 0.857 90 K HN 0.121 nan 8.250 nan 0.000 0.464 91 L N 0.420 121.645 121.223 0.003 0.000 2.072 91 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 91 L C 0.669 177.609 176.870 0.117 0.000 1.079 91 L CA 0.505 55.334 54.840 -0.018 0.000 0.752 91 L CB -0.180 41.762 42.059 -0.195 0.000 0.906 91 L HN 0.241 nan 8.230 nan 0.000 0.436 92 R N -0.176 120.432 120.500 0.180 0.000 3.267 92 R HA -0.132 4.208 4.340 -0.001 0.000 0.254 92 R C -0.896 175.581 176.300 0.295 0.000 0.993 92 R CA -0.035 56.286 56.100 0.368 0.000 0.670 92 R CB -1.691 28.820 30.300 0.351 0.000 1.125 92 R HN 0.042 nan 8.270 nan 0.000 0.434 93 V N 1.156 121.084 119.914 0.023 0.000 2.508 93 V HA 0.038 4.157 4.120 -0.001 0.000 0.281 93 V C 1.092 176.947 176.094 -0.399 0.000 1.041 93 V CA -0.206 61.922 62.300 -0.286 0.000 1.016 93 V CB 1.277 32.851 31.823 -0.416 0.000 0.984 93 V HN 0.280 nan 8.190 nan 0.000 0.478 94 D N 6.558 126.802 120.400 -0.260 0.000 2.455 94 D HA 0.054 4.693 4.640 -0.001 0.000 0.241 94 D C -1.549 174.664 176.300 -0.145 0.000 1.138 94 D CA -1.244 52.576 54.000 -0.301 0.000 0.877 94 D CB 1.968 42.793 40.800 0.041 0.000 1.187 94 D HN 0.254 nan 8.370 nan 0.000 0.451 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.551 178.915 177.300 0.108 0.000 1.148 95 P CA 1.020 64.125 63.100 0.009 0.000 0.834 95 P CB 0.058 31.722 31.700 -0.060 0.000 0.783 96 V N -1.851 118.083 119.914 0.034 0.000 2.490 96 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 96 V C 1.583 177.656 176.094 -0.034 0.000 1.061 96 V CA 2.245 64.546 62.300 0.002 0.000 1.064 96 V CB -1.896 29.921 31.823 -0.010 0.000 0.670 96 V HN 0.044 nan 8.190 nan 0.000 0.461 97 N N 0.339 119.006 118.700 -0.055 0.000 2.289 97 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 97 N C 1.470 176.826 175.510 -0.257 0.000 1.016 97 N CA 1.818 54.759 53.050 -0.182 0.000 0.872 97 N CB -0.464 37.869 38.487 -0.256 0.000 0.973 97 N HN 0.591 nan 8.380 nan 0.000 0.433 98 F N 1.618 121.473 119.950 -0.158 0.000 2.146 98 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 98 F C 2.348 178.073 175.800 -0.126 0.000 1.096 98 F CA 0.950 58.860 58.000 -0.150 0.000 1.275 98 F CB -0.250 38.647 39.000 -0.171 0.000 1.008 98 F HN 0.069 nan 8.300 nan 0.000 0.480 99 K N 0.897 121.320 120.400 0.038 0.000 2.147 99 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 99 K C 1.825 178.373 176.600 -0.087 0.000 1.049 99 K CA 1.546 57.819 56.287 -0.022 0.000 0.936 99 K CB -0.647 31.826 32.500 -0.044 0.000 0.722 99 K HN 0.330 nan 8.250 nan 0.000 0.446 100 L N 0.583 121.684 121.223 -0.203 0.000 2.027 100 L HA -0.126 4.213 4.340 -0.001 0.000 0.206 100 L C 2.655 179.449 176.870 -0.126 0.000 1.074 100 L CA 0.539 55.159 54.840 -0.368 0.000 0.745 100 L CB -0.595 41.118 42.059 -0.577 0.000 0.898 100 L HN 0.186 nan 8.230 nan 0.000 0.433 101 L N -0.253 120.898 121.223 -0.119 0.000 2.046 101 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 101 L C 2.620 179.486 176.870 -0.007 0.000 1.077 101 L CA 1.711 56.503 54.840 -0.079 0.000 0.747 101 L CB -0.544 41.425 42.059 -0.149 0.000 0.896 101 L HN 0.079 nan 8.230 nan 0.000 0.432 102 S N -1.225 114.485 115.700 0.017 0.000 2.359 102 S HA -0.295 4.174 4.470 -0.001 0.000 0.224 102 S C 1.928 176.590 174.600 0.103 0.000 1.035 102 S CA 1.480 59.716 58.200 0.059 0.000 1.018 102 S CB -0.714 62.521 63.200 0.059 0.000 0.876 102 S HN 0.765 nan 8.310 nan 0.000 0.448 103 H N 0.914 120.001 119.070 0.029 0.000 2.289 103 H HA -0.127 4.428 4.556 -0.002 0.000 0.296 103 H C 2.072 177.449 175.328 0.080 0.000 1.091 103 H CA 1.931 58.022 56.048 0.071 0.000 1.274 103 H CB -0.869 28.938 29.762 0.074 0.000 1.364 103 H HN 0.394 nan 8.280 nan 0.000 0.490 104 C N 0.015 119.308 119.300 -0.012 0.000 2.432 104 C HA -0.033 4.426 4.460 -0.001 0.000 0.280 104 C C 2.769 177.705 174.990 -0.089 0.000 1.353 104 C CA 0.399 59.364 59.018 -0.088 0.000 1.766 104 C CB -1.154 26.603 27.740 0.030 0.000 1.924 104 C HN 0.524 nan 8.230 nan 0.000 0.509 105 L N 0.506 121.715 121.223 -0.023 0.000 2.005 105 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 105 L C 2.407 179.264 176.870 -0.022 0.000 1.072 105 L CA 1.650 56.509 54.840 0.031 0.000 0.744 105 L CB -1.228 40.891 42.059 0.101 0.000 0.895 105 L HN 0.287 nan 8.230 nan 0.000 0.433 106 L N -1.512 119.700 121.223 -0.019 0.000 2.081 106 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 106 L C 2.411 179.067 176.870 -0.357 0.000 1.080 106 L CA 0.972 55.763 54.840 -0.082 0.000 0.754 106 L CB -0.574 41.538 42.059 0.088 0.000 0.893 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 V N -0.790 118.926 119.914 -0.329 0.000 2.307 107 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 107 V C 2.517 178.409 176.094 -0.335 0.000 1.045 107 V CA 2.265 64.347 62.300 -0.362 0.000 1.024 107 V CB -0.672 30.944 31.823 -0.344 0.000 0.651 107 V HN 0.475 nan 8.190 nan 0.000 0.449 108 T N 0.779 115.189 114.554 -0.239 0.000 2.652 108 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 108 T C 1.901 176.456 174.700 -0.241 0.000 1.039 108 T CA 1.753 63.748 62.100 -0.174 0.000 1.153 108 T CB -0.355 68.449 68.868 -0.106 0.000 0.863 108 T HN 0.276 nan 8.240 nan 0.000 0.428 109 L N 0.841 121.898 121.223 -0.278 0.000 1.989 109 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 109 L C 3.163 179.751 176.870 -0.470 0.000 1.071 109 L CA 1.407 56.078 54.840 -0.283 0.000 0.749 109 L CB -0.950 41.050 42.059 -0.098 0.000 0.890 109 L HN 0.263 nan 8.230 nan 0.000 0.431 110 A N 0.331 122.630 122.820 -0.869 0.000 1.903 110 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 110 A C 2.486 179.794 177.584 -0.460 0.000 1.191 110 A CA 2.266 53.715 52.037 -0.979 0.000 0.638 110 A CB -0.836 17.527 19.000 -1.062 0.000 0.823 110 A HN 0.456 nan 8.150 nan 0.000 0.451 111 A N -2.166 120.403 122.820 -0.418 0.000 2.015 111 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 111 A C 1.958 179.234 177.584 -0.513 0.000 1.163 111 A CA 1.461 53.249 52.037 -0.415 0.000 0.646 111 A CB -0.645 18.087 19.000 -0.447 0.000 0.806 111 A HN 0.727 nan 8.150 nan 0.000 0.448 112 H N -1.527 117.323 119.070 -0.367 0.000 2.604 112 H HA 0.292 4.847 4.556 -0.001 0.000 0.273 112 H C -0.026 175.186 175.328 -0.193 0.000 0.971 112 H CA 0.391 56.228 56.048 -0.352 0.000 1.249 112 H CB 0.360 29.689 29.762 -0.721 0.000 1.449 112 H HN 0.300 nan 8.280 nan 0.000 0.512 113 L N 3.091 124.283 121.223 -0.053 0.000 2.709 113 L HA 0.202 4.542 4.340 -0.001 0.000 0.236 113 L C -1.710 175.191 176.870 0.052 0.000 1.266 113 L CA -1.500 53.357 54.840 0.028 0.000 0.987 113 L CB 1.231 43.349 42.059 0.098 0.000 1.306 113 L HN -0.071 nan 8.230 nan 0.000 0.467 114 P HA -0.260 nan 4.420 nan 0.000 0.215 114 P C 1.551 178.893 177.300 0.070 0.000 1.163 114 P CA 1.758 64.875 63.100 0.027 0.000 0.894 114 P CB 0.435 32.131 31.700 -0.008 0.000 0.791 115 A N 0.486 123.339 122.820 0.054 0.000 1.877 115 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 115 A C 2.166 179.792 177.584 0.070 0.000 1.186 115 A CA 1.668 53.736 52.037 0.052 0.000 0.620 115 A CB -0.994 18.027 19.000 0.035 0.000 0.822 115 A HN 0.161 nan 8.150 nan 0.000 0.443 116 E N -1.026 119.231 120.200 0.095 0.000 2.216 116 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 116 E C 0.494 177.181 176.600 0.145 0.000 0.988 116 E CA 0.200 56.665 56.400 0.108 0.000 0.834 116 E CB -0.380 29.396 29.700 0.127 0.000 0.772 116 E HN 0.557 nan 8.360 nan 0.000 0.479 117 F N 3.880 123.841 119.950 0.018 0.000 2.665 117 F HA -0.015 4.511 4.527 -0.001 0.000 0.360 117 F C 0.769 176.592 175.800 0.038 0.000 1.168 117 F CA -0.160 57.851 58.000 0.017 0.000 1.366 117 F CB -0.711 38.272 39.000 -0.028 0.000 1.592 117 F HN -0.217 nan 8.300 nan 0.000 0.610 118 T N -0.615 113.871 114.554 -0.113 0.000 2.788 118 T HA 0.197 4.546 4.350 -0.001 0.000 0.287 118 T C -1.384 173.189 174.700 -0.211 0.000 1.007 118 T CA -1.522 60.513 62.100 -0.108 0.000 1.005 118 T CB 1.217 70.058 68.868 -0.046 0.000 1.012 118 T HN 0.026 nan 8.240 nan 0.000 0.530 119 P HA -0.118 nan 4.420 nan 0.000 0.216 119 P C 1.673 178.896 177.300 -0.128 0.000 1.157 119 P CA 1.922 64.963 63.100 -0.100 0.000 0.880 119 P CB -0.381 31.286 31.700 -0.055 0.000 0.791 120 A N -1.021 121.742 122.820 -0.096 0.000 1.930 120 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 120 A C 2.396 179.934 177.584 -0.077 0.000 1.175 120 A CA 1.589 53.581 52.037 -0.075 0.000 0.627 120 A CB -1.570 17.401 19.000 -0.047 0.000 0.815 120 A HN 0.066 nan 8.150 nan 0.000 0.443 121 V N -0.709 119.143 119.914 -0.103 0.000 2.453 121 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 121 V C 2.367 178.393 176.094 -0.113 0.000 1.048 121 V CA 2.077 64.329 62.300 -0.081 0.000 1.049 121 V CB -0.827 30.960 31.823 -0.059 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.146 118.930 119.070 -0.477 0.000 2.321 122 H HA -0.175 4.381 4.556 -0.001 0.000 0.300 122 H C 2.258 177.494 175.328 -0.153 0.000 1.087 122 H CA 1.463 57.168 56.048 -0.571 0.000 1.319 122 H CB 0.121 29.377 29.762 -0.844 0.000 1.379 122 H HN 0.420 nan 8.280 nan 0.000 0.501 123 A N 0.215 122.970 122.820 -0.109 0.000 1.908 123 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 123 A C 2.624 180.211 177.584 0.005 0.000 1.181 123 A CA 1.796 53.777 52.037 -0.094 0.000 0.627 123 A CB -0.852 18.085 19.000 -0.105 0.000 0.818 123 A HN 0.486 nan 8.150 nan 0.000 0.445 124 S N -0.365 115.346 115.700 0.018 0.000 2.343 124 S HA -0.104 4.365 4.470 -0.001 0.000 0.219 124 S C 1.874 176.552 174.600 0.131 0.000 1.033 124 S CA 1.469 59.702 58.200 0.055 0.000 1.014 124 S CB -0.486 62.730 63.200 0.025 0.000 0.915 124 S HN 0.494 nan 8.310 nan 0.000 0.435 125 L N 1.101 122.422 121.223 0.164 0.000 2.079 125 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 125 L C 2.326 179.370 176.870 0.289 0.000 1.081 125 L CA 1.615 56.617 54.840 0.271 0.000 0.752 125 L CB -0.513 41.741 42.059 0.325 0.000 0.896 125 L HN 0.328 nan 8.230 nan 0.000 0.433 126 D N -0.107 120.434 120.400 0.235 0.000 2.084 126 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 126 D C 2.176 178.548 176.300 0.120 0.000 0.990 126 D CA 1.486 55.599 54.000 0.187 0.000 0.826 126 D CB 0.133 41.024 40.800 0.152 0.000 0.971 126 D HN 0.080 nan 8.370 nan 0.000 0.453 127 K N -0.923 119.541 120.400 0.108 0.000 2.032 127 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 127 K C 2.063 178.715 176.600 0.086 0.000 1.048 127 K CA 1.181 57.512 56.287 0.074 0.000 0.927 127 K CB -0.399 32.141 32.500 0.066 0.000 0.712 127 K HN 0.189 nan 8.250 nan 0.000 0.441 128 F N 1.874 121.823 119.950 -0.002 0.000 2.046 128 F HA -0.220 4.306 4.527 -0.002 0.000 0.297 128 F C 1.731 177.510 175.800 -0.036 0.000 1.123 128 F CA 1.507 59.492 58.000 -0.026 0.000 1.199 128 F CB -0.485 38.496 39.000 -0.032 0.000 0.972 128 F HN -0.097 nan 8.300 nan 0.000 0.474 129 L N 0.125 121.227 121.223 -0.201 0.000 2.127 129 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 129 L C 2.780 179.520 176.870 -0.218 0.000 1.089 129 L CA 1.161 55.836 54.840 -0.275 0.000 0.757 129 L CB -1.258 40.789 42.059 -0.020 0.000 0.899 129 L HN 0.337 nan 8.230 nan 0.000 0.434 130 A N -0.862 121.886 122.820 -0.120 0.000 1.933 130 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 130 A C 2.521 180.011 177.584 -0.157 0.000 1.175 130 A CA 2.055 54.033 52.037 -0.098 0.000 0.628 130 A CB -0.494 18.479 19.000 -0.044 0.000 0.814 130 A HN 0.364 nan 8.150 nan 0.000 0.444 131 S N -0.545 115.035 115.700 -0.201 0.000 2.355 131 S HA -0.111 4.359 4.470 -0.001 0.000 0.222 131 S C 1.923 176.359 174.600 -0.273 0.000 1.031 131 S CA 1.377 59.454 58.200 -0.206 0.000 0.993 131 S CB -0.409 62.692 63.200 -0.165 0.000 0.859 131 S HN 0.351 nan 8.310 nan 0.000 0.453 132 V N 1.486 121.151 119.914 -0.415 0.000 2.343 132 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 132 V C 2.445 178.356 176.094 -0.305 0.000 1.051 132 V CA 1.843 63.913 62.300 -0.383 0.000 1.036 132 V CB -0.914 30.595 31.823 -0.523 0.000 0.654 132 V HN 0.404 nan 8.190 nan 0.000 0.451 133 S N -0.386 115.145 115.700 -0.282 0.000 2.356 133 S HA -0.219 4.250 4.470 -0.001 0.000 0.223 133 S C 2.119 176.456 174.600 -0.439 0.000 1.032 133 S CA 2.060 60.056 58.200 -0.340 0.000 1.005 133 S CB -0.443 62.653 63.200 -0.174 0.000 0.867 133 S HN 0.681 nan 8.310 nan 0.000 0.449 134 T N 1.796 116.179 114.554 -0.286 0.000 2.759 134 T HA -0.065 4.284 4.350 -0.001 0.000 0.269 134 T C 1.860 176.421 174.700 -0.233 0.000 1.042 134 T CA 1.165 63.126 62.100 -0.231 0.000 1.140 134 T CB -0.325 68.451 68.868 -0.153 0.000 0.864 134 T HN 0.165 nan 8.240 nan 0.000 0.455 135 V N 1.398 121.173 119.914 -0.232 0.000 2.323 135 V HA -0.042 4.077 4.120 -0.001 0.000 0.244 135 V C 2.413 178.365 176.094 -0.236 0.000 1.041 135 V CA 1.304 63.488 62.300 -0.193 0.000 1.025 135 V CB -0.543 31.184 31.823 -0.160 0.000 0.656 135 V HN 0.463 nan 8.190 nan 0.000 0.451 136 L N 0.716 121.735 121.223 -0.340 0.000 2.353 136 L HA -0.103 4.236 4.340 -0.001 0.000 0.220 136 L C 2.048 178.639 176.870 -0.466 0.000 1.133 136 L CA 1.898 56.492 54.840 -0.410 0.000 0.798 136 L CB -0.758 40.984 42.059 -0.528 0.000 0.922 136 L HN 0.627 nan 8.230 nan 0.000 0.445 137 T N -6.040 108.229 114.554 -0.475 0.000 3.091 137 T HA 0.066 4.415 4.350 -0.001 0.000 0.277 137 T C 1.675 176.288 174.700 -0.144 0.000 0.996 137 T CA 0.327 62.221 62.100 -0.345 0.000 0.897 137 T CB 0.270 68.829 68.868 -0.515 0.000 1.109 137 T HN 0.263 nan 8.240 nan 0.000 0.534 138 S N 3.020 118.632 115.700 -0.147 0.000 2.365 138 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 138 S C 1.453 176.029 174.600 -0.041 0.000 1.039 138 S CA 0.783 58.931 58.200 -0.086 0.000 1.033 138 S CB -0.669 62.477 63.200 -0.089 0.000 0.887 138 S HN 0.636 nan 8.310 nan 0.000 0.447 139 K N 0.567 120.927 120.400 -0.067 0.000 2.708 139 K HA 0.265 4.584 4.320 -0.001 0.000 0.219 139 K C -0.632 175.977 176.600 0.015 0.000 1.068 139 K CA -0.270 55.985 56.287 -0.053 0.000 1.212 139 K CB -0.123 32.253 32.500 -0.207 0.000 0.978 139 K HN 0.580 nan 8.250 nan 0.000 0.475 140 Y N 1.727 121.997 120.300 -0.051 0.000 2.446 140 Y HA 0.418 4.967 4.550 -0.002 0.000 0.338 140 Y C -0.191 175.729 175.900 0.033 0.000 1.055 140 Y CA -0.724 57.380 58.100 0.006 0.000 1.101 140 Y CB 1.082 39.533 38.460 -0.015 0.000 1.221 140 Y HN 0.236 nan 8.280 nan 0.000 0.460 141 R N 0.000 119.872 120.500 -1.046 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 55.603 56.100 -0.829 0.000 0.921 141 R CB 0.000 30.134 30.300 -0.277 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535