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 2eb1_1_A DATA FIRST_RESID 2 DATA SEQUENCE NHLISGFENF EKKINYRFKN KAYLLQAFTH ASYHYNTITD CYQRLEFLGD DATA SEQUENCE AILDYLITKH LYEDPRQHSP GVLTDLRSAL VNNTIFASLA VKYDYHKYFK DATA SEQUENCE AVSPELFHVI DDFVQFQLEK XXXXXXXXXX XXXXXXXXXX EDIEVPKAMG DATA SEQUENCE DIFESLAGAI YMDSGMSLET VWQVYYPMMR PLIEKFSANV P 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.430 175.510 -0.133 0.000 1.280 2 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 H N 1.263 120.349 119.070 0.027 0.000 2.885 3 H HA 0.360 4.917 4.556 0.002 0.000 0.254 3 H C 1.025 176.382 175.328 0.048 0.000 1.185 3 H CA 0.038 56.099 56.048 0.021 0.000 1.029 3 H CB 0.535 30.292 29.762 -0.008 0.000 1.743 3 H HN 0.421 nan 8.280 nan 0.000 0.632 4 L N 0.599 121.932 121.223 0.183 0.000 2.042 4 L HA -0.157 4.184 4.340 0.002 0.000 0.210 4 L C 2.059 179.074 176.870 0.242 0.000 1.076 4 L CA 1.737 56.703 54.840 0.211 0.000 0.749 4 L CB -0.184 42.002 42.059 0.213 0.000 0.893 4 L HN 0.238 nan 8.230 nan 0.000 0.432 5 I N -4.345 116.377 120.570 0.253 0.000 3.793 5 I HA 0.113 4.284 4.170 0.002 0.000 0.315 5 I C 1.230 177.508 176.117 0.269 0.000 1.275 5 I CA -0.297 61.255 61.300 0.420 0.000 1.214 5 I CB 0.019 38.208 38.000 0.314 0.000 1.018 5 I HN -0.023 nan 8.210 nan 0.000 0.439 6 S N 1.839 117.615 115.700 0.126 0.000 2.546 6 S HA 0.331 4.802 4.470 0.002 0.000 0.290 6 S C 1.444 176.000 174.600 -0.072 0.000 1.290 6 S CA 0.947 59.186 58.200 0.065 0.000 1.069 6 S CB 0.099 63.359 63.200 0.099 0.000 0.846 6 S HN 0.981 nan 8.310 nan 0.000 0.495 7 G N 4.345 113.139 108.800 -0.010 0.000 2.217 7 G HA2 -0.267 3.693 3.960 0.002 0.000 0.246 7 G HA3 -0.267 3.693 3.960 0.002 0.000 0.246 7 G C 0.611 175.527 174.900 0.027 0.000 0.990 7 G CA 0.396 45.484 45.100 -0.019 0.000 0.627 7 G HN 0.683 nan 8.290 nan 0.000 0.522 8 F N 2.436 122.413 119.950 0.045 0.000 2.269 8 F HA -0.018 4.510 4.527 0.001 0.000 0.301 8 F C 2.770 178.556 175.800 -0.024 0.000 1.082 8 F CA 1.825 59.798 58.000 -0.046 0.000 1.360 8 F CB -0.087 38.882 39.000 -0.052 0.000 1.041 8 F HN 0.508 nan 8.300 nan 0.000 0.512 9 E N 0.060 120.372 120.200 0.186 0.000 2.171 9 E HA -0.257 4.094 4.350 0.002 0.000 0.197 9 E C 1.384 178.032 176.600 0.080 0.000 0.997 9 E CA 1.559 58.028 56.400 0.115 0.000 0.810 9 E CB -0.908 28.844 29.700 0.086 0.000 0.738 9 E HN 0.444 nan 8.360 nan 0.000 0.467 10 N N 0.335 119.091 118.700 0.093 0.000 2.216 10 N HA -0.077 4.664 4.740 0.002 0.000 0.183 10 N C 1.710 177.249 175.510 0.049 0.000 1.017 10 N CA 0.915 54.026 53.050 0.102 0.000 0.861 10 N CB -0.507 38.095 38.487 0.191 0.000 0.986 10 N HN 0.252 nan 8.380 nan 0.000 0.428 11 F N 2.395 122.144 119.950 -0.334 0.000 2.146 11 F HA -0.075 4.453 4.527 0.002 0.000 0.298 11 F C 2.172 177.884 175.800 -0.147 0.000 1.096 11 F CA 1.201 58.889 58.000 -0.519 0.000 1.275 11 F CB 0.060 38.371 39.000 -1.148 0.000 1.008 11 F HN -0.040 nan 8.300 nan 0.000 0.480 12 E N 0.280 120.431 120.200 -0.081 0.000 2.171 12 E HA -0.299 4.051 4.350 0.002 0.000 0.197 12 E C 2.041 178.569 176.600 -0.120 0.000 0.997 12 E CA 1.492 57.853 56.400 -0.067 0.000 0.810 12 E CB -0.193 29.554 29.700 0.080 0.000 0.738 12 E HN 0.428 nan 8.360 nan 0.000 0.467 13 K N 1.351 121.701 120.400 -0.084 0.000 2.116 13 K HA -0.152 4.169 4.320 0.002 0.000 0.203 13 K C 2.099 178.653 176.600 -0.077 0.000 1.052 13 K CA 1.100 57.353 56.287 -0.057 0.000 0.952 13 K CB 0.089 32.581 32.500 -0.012 0.000 0.729 13 K HN -0.144 nan 8.250 nan 0.000 0.446 14 K N 1.101 121.437 120.400 -0.107 0.000 2.097 14 K HA -0.105 4.216 4.320 0.002 0.000 0.206 14 K C 1.828 178.370 176.600 -0.097 0.000 1.049 14 K CA 1.702 57.954 56.287 -0.059 0.000 0.933 14 K CB -0.087 32.427 32.500 0.022 0.000 0.717 14 K HN 0.432 nan 8.250 nan 0.000 0.442 15 I N -3.125 117.261 120.570 -0.306 0.000 3.883 15 I HA 0.116 4.287 4.170 0.002 0.000 0.326 15 I C 0.039 176.062 176.117 -0.156 0.000 1.283 15 I CA -0.120 61.008 61.300 -0.287 0.000 1.161 15 I CB -0.045 37.658 38.000 -0.495 0.000 1.012 15 I HN 0.175 nan 8.210 nan 0.000 0.421 16 N N 1.589 120.223 118.700 -0.111 0.000 2.756 16 N HA -0.284 4.457 4.740 0.002 0.000 0.248 16 N C -1.115 174.408 175.510 0.022 0.000 1.062 16 N CA 0.533 53.554 53.050 -0.047 0.000 0.696 16 N CB -0.793 37.671 38.487 -0.038 0.000 0.946 16 N HN 0.734 nan 8.380 nan 0.000 0.548 17 Y N 0.286 120.510 120.300 -0.126 0.000 2.441 17 Y HA 0.432 4.983 4.550 0.002 0.000 0.334 17 Y C -0.834 175.029 175.900 -0.062 0.000 1.061 17 Y CA -0.922 57.108 58.100 -0.117 0.000 1.032 17 Y CB 1.057 39.422 38.460 -0.158 0.000 1.266 17 Y HN 0.131 nan 8.280 nan 0.000 0.441 18 R N 6.356 126.386 120.500 -0.783 0.000 2.295 18 R HA 0.430 4.771 4.340 0.002 0.000 0.324 18 R C -1.520 174.392 176.300 -0.646 0.000 0.968 18 R CA -0.494 55.333 56.100 -0.455 0.000 0.837 18 R CB 0.513 30.646 30.300 -0.277 0.000 1.133 18 R HN 0.673 nan 8.270 nan 0.000 0.450 19 F N 3.650 123.468 119.950 -0.221 0.000 2.484 19 F HA 0.096 4.624 4.527 0.002 0.000 0.360 19 F C 1.560 177.345 175.800 -0.025 0.000 1.101 19 F CA -0.001 57.990 58.000 -0.014 0.000 1.251 19 F CB 1.030 40.112 39.000 0.137 0.000 1.132 19 F HN 0.430 nan 8.300 nan 0.000 0.570 20 K N 1.103 121.593 120.400 0.150 0.000 2.137 20 K HA -0.046 4.275 4.320 0.002 0.000 0.202 20 K C 0.270 176.975 176.600 0.175 0.000 1.052 20 K CA 0.756 57.115 56.287 0.120 0.000 0.961 20 K CB -0.193 32.358 32.500 0.085 0.000 0.741 20 K HN 0.375 nan 8.250 nan 0.000 0.452 21 N N 1.445 120.321 118.700 0.292 0.000 2.524 21 N HA 0.078 4.818 4.740 0.002 0.000 0.261 21 N C 0.258 175.894 175.510 0.210 0.000 0.998 21 N CA -0.089 53.083 53.050 0.203 0.000 0.915 21 N CB 0.984 39.571 38.487 0.167 0.000 1.187 21 N HN -0.205 nan 8.380 nan 0.000 0.507 22 K N 1.918 122.362 120.400 0.074 0.000 2.439 22 K HA 0.017 4.338 4.320 0.002 0.000 0.197 22 K C 1.353 177.854 176.600 -0.166 0.000 1.041 22 K CA 0.542 56.792 56.287 -0.062 0.000 0.970 22 K CB 0.045 32.518 32.500 -0.045 0.000 0.773 22 K HN 0.569 nan 8.250 nan 0.000 0.479 23 A N 0.683 123.425 122.820 -0.131 0.000 1.978 23 A HA -0.171 4.150 4.320 0.002 0.000 0.220 23 A C 1.909 179.386 177.584 -0.179 0.000 1.170 23 A CA 1.112 53.046 52.037 -0.172 0.000 0.636 23 A CB -0.639 18.227 19.000 -0.223 0.000 0.810 23 A HN 0.314 nan 8.150 nan 0.000 0.448 24 Y N -1.303 118.974 120.300 -0.039 0.000 2.200 24 Y HA -0.147 4.404 4.550 0.001 0.000 0.290 24 Y C 2.294 178.064 175.900 -0.216 0.000 1.137 24 Y CA 1.006 59.103 58.100 -0.007 0.000 1.163 24 Y CB -0.129 38.460 38.460 0.215 0.000 0.988 24 Y HN 0.383 nan 8.280 nan 0.000 0.518 25 L N -0.257 120.671 121.223 -0.492 0.000 2.056 25 L HA -0.152 4.189 4.340 0.002 0.000 0.207 25 L C 2.123 178.714 176.870 -0.465 0.000 1.078 25 L CA 1.335 55.693 54.840 -0.803 0.000 0.749 25 L CB -0.947 40.263 42.059 -1.416 0.000 0.901 25 L HN 0.242 nan 8.230 nan 0.000 0.433 26 L N -0.168 120.797 121.223 -0.431 0.000 2.017 26 L HA -0.246 4.095 4.340 0.002 0.000 0.208 26 L C 2.574 179.487 176.870 0.071 0.000 1.073 26 L CA 2.328 57.085 54.840 -0.139 0.000 0.745 26 L CB -1.069 40.966 42.059 -0.041 0.000 0.894 26 L HN 0.607 nan 8.230 nan 0.000 0.432 27 Q N -0.688 119.143 119.800 0.051 0.000 2.096 27 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 27 Q C 2.088 178.199 176.000 0.185 0.000 0.982 27 Q CA 1.961 57.839 55.803 0.124 0.000 0.850 27 Q CB -0.264 28.548 28.738 0.123 0.000 0.901 27 Q HN 0.661 nan 8.270 nan 0.000 0.422 28 A N -0.401 122.488 122.820 0.114 0.000 1.972 28 A HA -0.130 4.191 4.320 0.002 0.000 0.219 28 A C 1.375 178.940 177.584 -0.032 0.000 1.169 28 A CA 1.066 53.117 52.037 0.023 0.000 0.635 28 A CB -0.493 18.430 19.000 -0.127 0.000 0.810 28 A HN 0.512 nan 8.150 nan 0.000 0.446 29 F N -0.516 119.553 119.950 0.198 0.000 2.695 29 F HA 0.144 4.672 4.527 0.001 0.000 0.303 29 F C 0.444 176.406 175.800 0.271 0.000 1.091 29 F CA 0.147 58.312 58.000 0.275 0.000 1.300 29 F CB 0.550 39.704 39.000 0.256 0.000 1.071 29 F HN -0.117 nan 8.300 nan 0.000 0.578 30 T N 0.834 115.632 114.554 0.405 0.000 2.727 30 T HA 0.059 4.410 4.350 0.002 0.000 0.298 30 T C -0.171 174.657 174.700 0.212 0.000 0.942 30 T CA -0.209 62.032 62.100 0.236 0.000 0.997 30 T CB -0.006 68.981 68.868 0.199 0.000 0.917 30 T HN 0.152 nan 8.240 nan 0.000 0.487 31 H N 2.475 121.549 119.070 0.005 0.000 2.679 31 H HA 0.284 4.841 4.556 0.001 0.000 0.369 31 H C 1.322 176.596 175.328 -0.090 0.000 1.178 31 H CA -0.129 55.875 56.048 -0.073 0.000 1.419 31 H CB 1.062 30.791 29.762 -0.055 0.000 1.458 31 H HN 0.697 nan 8.280 nan 0.000 0.605 32 A N 2.791 125.155 122.820 -0.760 0.000 2.076 32 A HA -0.190 4.131 4.320 0.002 0.000 0.220 32 A C 2.275 179.783 177.584 -0.128 0.000 1.160 32 A CA 1.796 53.584 52.037 -0.415 0.000 0.653 32 A CB -0.629 18.100 19.000 -0.451 0.000 0.801 32 A HN 0.734 nan 8.150 nan 0.000 0.455 33 S N -2.645 113.099 115.700 0.074 0.000 2.562 33 S HA 0.028 4.499 4.470 0.002 0.000 0.221 33 S C 0.594 175.298 174.600 0.172 0.000 0.975 33 S CA -0.055 58.273 58.200 0.212 0.000 0.918 33 S CB -0.525 62.898 63.200 0.372 0.000 0.772 33 S HN 0.497 nan 8.310 nan 0.000 0.531 34 Y N 4.882 125.189 120.300 0.011 0.000 2.636 34 Y HA 0.197 4.747 4.550 0.001 0.000 0.334 34 Y C 1.721 177.535 175.900 -0.143 0.000 1.286 34 Y CA -0.880 57.174 58.100 -0.077 0.000 1.688 34 Y CB -0.289 38.160 38.460 -0.018 0.000 1.662 34 Y HN 0.416 nan 8.280 nan 0.000 0.465 35 H N 1.061 119.888 119.070 -0.404 0.000 2.546 35 H HA -0.137 4.420 4.556 0.001 0.000 0.277 35 H C 0.521 175.593 175.328 -0.428 0.000 1.004 35 H CA 0.841 56.665 56.048 -0.374 0.000 1.231 35 H CB -0.321 29.203 29.762 -0.397 0.000 1.382 35 H HN 0.581 nan 8.280 nan 0.000 0.580 36 Y N 1.678 121.503 120.300 -0.793 0.000 2.497 36 Y HA -0.076 4.475 4.550 0.001 0.000 0.292 36 Y C 1.171 176.926 175.900 -0.241 0.000 1.137 36 Y CA 0.452 58.223 58.100 -0.549 0.000 1.285 36 Y CB -0.315 37.656 38.460 -0.815 0.000 0.991 36 Y HN 0.240 nan 8.280 nan 0.000 0.556 37 N N 0.274 118.968 118.700 -0.011 0.000 2.439 37 N HA -0.009 4.732 4.740 0.002 0.000 0.243 37 N C 0.578 176.141 175.510 0.088 0.000 1.088 37 N CA 0.362 53.511 53.050 0.166 0.000 0.940 37 N CB 0.911 39.589 38.487 0.317 0.000 1.180 37 N HN 0.072 nan 8.380 nan 0.000 0.505 38 T N 2.897 117.496 114.554 0.075 0.000 3.054 38 T HA 0.143 4.494 4.350 0.002 0.000 0.255 38 T C 1.578 176.305 174.700 0.044 0.000 1.035 38 T CA -0.036 62.093 62.100 0.049 0.000 0.941 38 T CB -0.176 68.718 68.868 0.043 0.000 1.026 38 T HN 0.623 nan 8.240 nan 0.000 0.533 39 I N -0.115 120.488 120.570 0.055 0.000 3.265 39 I HA 0.330 4.501 4.170 0.002 0.000 0.282 39 I C 0.811 176.946 176.117 0.029 0.000 1.207 39 I CA 0.031 61.354 61.300 0.038 0.000 1.449 39 I CB -0.191 37.831 38.000 0.037 0.000 1.121 39 I HN 0.192 nan 8.210 nan 0.000 0.442 40 T N -1.366 113.215 114.554 0.046 0.000 2.907 40 T HA 0.409 4.760 4.350 0.002 0.000 0.290 40 T C -0.347 174.381 174.700 0.047 0.000 1.066 40 T CA -0.733 61.389 62.100 0.037 0.000 1.012 40 T CB 2.431 71.321 68.868 0.037 0.000 1.184 40 T HN -0.020 nan 8.240 nan 0.000 0.522 41 D N 0.375 120.798 120.400 0.040 0.000 2.369 41 D HA 0.278 4.919 4.640 0.002 0.000 0.241 41 D C 1.086 177.411 176.300 0.041 0.000 1.271 41 D CA -0.496 53.523 54.000 0.031 0.000 0.942 41 D CB 0.351 41.168 40.800 0.029 0.000 1.129 41 D HN 0.984 nan 8.370 nan 0.000 0.476 42 C N 0.057 119.354 119.300 -0.006 0.000 2.560 42 C HA 0.259 4.720 4.460 0.002 0.000 0.334 42 C C 1.843 176.832 174.990 -0.001 0.000 1.404 42 C CA -0.601 58.384 59.018 -0.055 0.000 2.410 42 C CB -0.901 26.710 27.740 -0.216 0.000 2.268 42 C HN 0.678 nan 8.230 nan 0.000 0.673 43 Y N -0.757 119.592 120.300 0.082 0.000 2.578 43 Y HA 0.176 4.727 4.550 0.001 0.000 0.297 43 Y C 2.144 178.099 175.900 0.091 0.000 1.176 43 Y CA 0.800 58.955 58.100 0.092 0.000 1.315 43 Y CB -1.479 37.047 38.460 0.110 0.000 1.031 43 Y HN 0.725 nan 8.280 nan 0.000 0.524 44 Q N 0.780 120.640 119.800 0.100 0.000 2.124 44 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 44 Q C 2.170 178.281 176.000 0.186 0.000 0.977 44 Q CA 1.691 57.592 55.803 0.163 0.000 0.850 44 Q CB -0.140 28.599 28.738 0.002 0.000 0.901 44 Q HN 0.557 nan 8.270 nan 0.000 0.429 45 R N 0.178 120.759 120.500 0.135 0.000 2.075 45 R HA -0.073 4.268 4.340 0.002 0.000 0.232 45 R C 2.252 178.685 176.300 0.221 0.000 1.126 45 R CA 1.002 57.186 56.100 0.139 0.000 0.963 45 R CB -0.185 30.169 30.300 0.090 0.000 0.858 45 R HN 0.253 nan 8.270 nan 0.000 0.435 46 L N 0.379 121.726 121.223 0.207 0.000 2.141 46 L HA -0.142 4.199 4.340 0.002 0.000 0.209 46 L C 2.562 179.522 176.870 0.150 0.000 1.094 46 L CA 1.102 56.048 54.840 0.177 0.000 0.763 46 L CB -0.424 41.738 42.059 0.171 0.000 0.908 46 L HN 0.324 nan 8.230 nan 0.000 0.437 47 E N 0.568 120.893 120.200 0.209 0.000 2.077 47 E HA -0.292 4.059 4.350 0.002 0.000 0.193 47 E C 2.203 178.903 176.600 0.168 0.000 0.989 47 E CA 1.404 57.909 56.400 0.174 0.000 0.800 47 E CB -0.176 29.688 29.700 0.274 0.000 0.746 47 E HN 0.413 nan 8.360 nan 0.000 0.452 48 F N 0.971 120.961 119.950 0.068 0.000 2.120 48 F HA -0.252 4.276 4.527 0.001 0.000 0.300 48 F C 2.087 177.884 175.800 -0.004 0.000 1.095 48 F CA 1.405 59.428 58.000 0.038 0.000 1.249 48 F CB -0.176 38.847 39.000 0.038 0.000 0.995 48 F HN 0.154 nan 8.300 nan 0.000 0.480 49 L N 0.715 121.964 121.223 0.044 0.000 2.044 49 L HA 0.094 4.435 4.340 0.002 0.000 0.205 49 L C 2.525 179.253 176.870 -0.237 0.000 1.075 49 L CA 2.213 56.971 54.840 -0.136 0.000 0.747 49 L CB -1.583 40.471 42.059 -0.008 0.000 0.903 49 L HN 0.194 nan 8.230 nan 0.000 0.435 50 G N -1.096 107.606 108.800 -0.162 0.000 2.432 50 G HA2 -0.318 3.643 3.960 0.002 0.000 0.219 50 G HA3 -0.318 3.643 3.960 0.002 0.000 0.219 50 G C 1.386 176.164 174.900 -0.203 0.000 1.135 50 G CA 0.823 45.787 45.100 -0.226 0.000 0.767 50 G HN 0.488 nan 8.290 nan 0.000 0.550 51 D N 1.429 121.753 120.400 -0.127 0.000 2.092 51 D HA -0.106 4.535 4.640 0.002 0.000 0.193 51 D C 2.725 178.970 176.300 -0.092 0.000 0.994 51 D CA 1.578 55.550 54.000 -0.045 0.000 0.828 51 D CB -0.465 40.309 40.800 -0.045 0.000 0.963 51 D HN 0.239 nan 8.370 nan 0.000 0.450 52 A N 0.353 123.049 122.820 -0.206 0.000 1.930 52 A HA -0.052 4.269 4.320 0.002 0.000 0.217 52 A C 2.670 180.156 177.584 -0.164 0.000 1.175 52 A CA 0.939 52.859 52.037 -0.195 0.000 0.627 52 A CB -0.673 18.154 19.000 -0.289 0.000 0.815 52 A HN 0.376 nan 8.150 nan 0.000 0.443 53 I N -0.249 120.175 120.570 -0.243 0.000 2.163 53 I HA -0.295 3.876 4.170 0.002 0.000 0.243 53 I C 2.368 178.394 176.117 -0.152 0.000 1.085 53 I CA 1.360 62.513 61.300 -0.244 0.000 1.347 53 I CB -0.325 37.440 38.000 -0.391 0.000 1.044 53 I HN 0.302 nan 8.210 nan 0.000 0.408 54 L N -0.010 121.116 121.223 -0.160 0.000 2.093 54 L HA -0.219 4.122 4.340 0.002 0.000 0.208 54 L C 2.276 179.148 176.870 0.003 0.000 1.085 54 L CA 1.196 55.980 54.840 -0.092 0.000 0.755 54 L CB -0.663 41.346 42.059 -0.083 0.000 0.904 54 L HN 0.288 nan 8.230 nan 0.000 0.435 55 D N -0.332 120.087 120.400 0.032 0.000 2.117 55 D HA -0.280 4.361 4.640 0.002 0.000 0.197 55 D C 2.038 178.330 176.300 -0.014 0.000 0.987 55 D CA 1.397 55.419 54.000 0.036 0.000 0.829 55 D CB -0.058 40.756 40.800 0.024 0.000 0.961 55 D HN 0.337 nan 8.370 nan 0.000 0.460 56 Y N 0.726 120.939 120.300 -0.146 0.000 2.163 56 Y HA -0.051 4.500 4.550 0.001 0.000 0.288 56 Y C 2.115 177.864 175.900 -0.252 0.000 1.136 56 Y CA 1.421 59.414 58.100 -0.179 0.000 1.147 56 Y CB -0.445 37.900 38.460 -0.192 0.000 0.987 56 Y HN -0.014 nan 8.280 nan 0.000 0.509 57 L N -0.337 120.572 121.223 -0.523 0.000 2.046 57 L HA -0.208 4.133 4.340 0.002 0.000 0.208 57 L C 2.418 178.751 176.870 -0.895 0.000 1.077 57 L CA 1.468 55.742 54.840 -0.943 0.000 0.747 57 L CB -0.515 40.947 42.059 -0.995 0.000 0.896 57 L HN 0.272 nan 8.230 nan 0.000 0.432 58 I N -0.827 119.474 120.570 -0.450 0.000 2.252 58 I HA -0.246 3.925 4.170 0.002 0.000 0.245 58 I C 2.518 178.602 176.117 -0.055 0.000 1.102 58 I CA 1.282 62.511 61.300 -0.119 0.000 1.385 58 I CB -0.406 37.657 38.000 0.105 0.000 1.064 58 I HN 0.202 nan 8.210 nan 0.000 0.414 59 T N 0.525 115.003 114.554 -0.126 0.000 2.652 59 T HA -0.261 4.090 4.350 0.002 0.000 0.267 59 T C 1.961 176.594 174.700 -0.112 0.000 1.039 59 T CA 1.625 63.678 62.100 -0.078 0.000 1.153 59 T CB -0.197 68.617 68.868 -0.090 0.000 0.863 59 T HN 0.275 nan 8.240 nan 0.000 0.428 60 K N -0.190 120.005 120.400 -0.341 0.000 2.032 60 K HA -0.233 4.087 4.320 0.002 0.000 0.209 60 K C 2.265 178.795 176.600 -0.117 0.000 1.048 60 K CA 1.843 57.933 56.287 -0.327 0.000 0.927 60 K CB -0.234 31.857 32.500 -0.682 0.000 0.712 60 K HN 0.433 nan 8.250 nan 0.000 0.441 61 H N 0.405 119.350 119.070 -0.208 0.000 2.352 61 H HA -0.072 4.485 4.556 0.001 0.000 0.299 61 H C 1.887 177.257 175.328 0.071 0.000 1.097 61 H CA 2.038 58.066 56.048 -0.033 0.000 1.311 61 H CB -0.075 29.746 29.762 0.098 0.000 1.377 61 H HN 0.149 nan 8.280 nan 0.000 0.504 62 L N -1.013 120.293 121.223 0.138 0.000 2.056 62 L HA -0.179 4.162 4.340 0.002 0.000 0.207 62 L C 2.198 179.127 176.870 0.098 0.000 1.078 62 L CA 1.437 56.381 54.840 0.173 0.000 0.749 62 L CB -0.595 41.598 42.059 0.223 0.000 0.901 62 L HN 0.350 nan 8.230 nan 0.000 0.433 63 Y N 1.180 121.460 120.300 -0.032 0.000 2.181 63 Y HA -0.255 4.296 4.550 0.001 0.000 0.288 63 Y C 2.312 178.152 175.900 -0.100 0.000 1.146 63 Y CA 1.737 59.805 58.100 -0.053 0.000 1.164 63 Y CB 0.006 38.429 38.460 -0.063 0.000 0.982 63 Y HN 0.192 nan 8.280 nan 0.000 0.515 64 E N -0.047 120.156 120.200 0.004 0.000 2.481 64 E HA -0.100 4.251 4.350 0.002 0.000 0.195 64 E C 0.208 176.681 176.600 -0.211 0.000 1.047 64 E CA 0.152 56.496 56.400 -0.094 0.000 0.867 64 E CB -0.086 29.589 29.700 -0.041 0.000 0.858 64 E HN 0.335 nan 8.360 nan 0.000 0.513 65 D N 1.297 121.535 120.400 -0.270 0.000 2.458 65 D HA -0.035 4.606 4.640 0.002 0.000 0.243 65 D C -1.673 174.461 176.300 -0.277 0.000 1.146 65 D CA -1.587 52.243 54.000 -0.283 0.000 0.877 65 D CB 1.252 41.900 40.800 -0.252 0.000 1.176 65 D HN -0.120 nan 8.370 nan 0.000 0.461 66 P HA -0.031 nan 4.420 nan 0.000 0.222 66 P C 1.030 178.221 177.300 -0.182 0.000 1.147 66 P CA 0.647 63.653 63.100 -0.157 0.000 0.790 66 P CB 0.163 31.809 31.700 -0.090 0.000 0.780 67 R N -0.500 119.869 120.500 -0.219 0.000 2.417 67 R HA -0.126 4.215 4.340 0.002 0.000 0.220 67 R C 0.460 176.586 176.300 -0.291 0.000 1.128 67 R CA 0.304 56.275 56.100 -0.216 0.000 1.048 67 R CB -0.959 29.252 30.300 -0.148 0.000 0.835 67 R HN 0.150 nan 8.270 nan 0.000 0.483 68 Q N 1.396 120.985 119.800 -0.351 0.000 2.410 68 Q HA -0.216 4.125 4.340 0.002 0.000 0.369 68 Q C -1.070 174.804 176.000 -0.211 0.000 1.342 68 Q CA 0.469 56.095 55.803 -0.294 0.000 1.133 68 Q CB -0.717 27.912 28.738 -0.182 0.000 1.288 68 Q HN 0.332 nan 8.270 nan 0.000 0.320 69 H N 0.160 119.187 119.070 -0.070 0.000 2.897 69 H HA 0.176 4.733 4.556 0.002 0.000 0.347 69 H C 0.923 176.222 175.328 -0.049 0.000 1.068 69 H CA 0.542 56.565 56.048 -0.041 0.000 1.426 69 H CB 0.474 30.226 29.762 -0.018 0.000 1.410 69 H HN 0.654 nan 8.280 nan 0.000 0.597 70 S N 2.996 118.752 115.700 0.094 0.000 2.593 70 S HA 0.065 4.536 4.470 0.002 0.000 0.269 70 S C -1.603 173.027 174.600 0.050 0.000 1.334 70 S CA -1.190 57.036 58.200 0.043 0.000 1.015 70 S CB 1.141 64.358 63.200 0.028 0.000 0.912 70 S HN 0.319 nan 8.310 nan 0.000 0.541 71 P HA -0.050 nan 4.420 nan 0.000 0.216 71 P C 1.730 179.047 177.300 0.028 0.000 1.153 71 P CA 1.778 64.901 63.100 0.039 0.000 0.858 71 P CB -0.524 31.195 31.700 0.032 0.000 0.789 72 G N -0.567 108.242 108.800 0.016 0.000 2.422 72 G HA2 -0.212 3.748 3.960 0.002 0.000 0.218 72 G HA3 -0.212 3.748 3.960 0.002 0.000 0.218 72 G C 1.643 176.538 174.900 -0.007 0.000 1.146 72 G CA 0.634 45.736 45.100 0.003 0.000 0.769 72 G HN 0.172 nan 8.290 nan 0.000 0.547 73 V N 0.863 120.774 119.914 -0.005 0.000 2.358 73 V HA -0.097 4.024 4.120 0.002 0.000 0.246 73 V C 2.911 178.977 176.094 -0.047 0.000 1.047 73 V CA 1.284 63.560 62.300 -0.039 0.000 1.035 73 V CB -0.410 31.392 31.823 -0.034 0.000 0.658 73 V HN 0.341 nan 8.190 nan 0.000 0.452 74 L N -0.324 120.913 121.223 0.022 0.000 2.013 74 L HA -0.247 4.094 4.340 0.002 0.000 0.212 74 L C 2.651 179.540 176.870 0.031 0.000 1.073 74 L CA 2.239 57.113 54.840 0.057 0.000 0.753 74 L CB -1.008 41.108 42.059 0.096 0.000 0.890 74 L HN 0.346 nan 8.230 nan 0.000 0.432 75 T N -1.047 113.519 114.554 0.019 0.000 2.746 75 T HA -0.179 4.172 4.350 0.002 0.000 0.267 75 T C 1.457 176.148 174.700 -0.014 0.000 1.039 75 T CA 1.541 63.645 62.100 0.007 0.000 1.142 75 T CB -0.213 68.657 68.868 0.004 0.000 0.866 75 T HN 0.318 nan 8.240 nan 0.000 0.444 76 D N 0.937 121.317 120.400 -0.033 0.000 2.117 76 D HA 0.022 4.663 4.640 0.002 0.000 0.198 76 D C 2.190 178.449 176.300 -0.069 0.000 0.982 76 D CA 0.657 54.620 54.000 -0.061 0.000 0.828 76 D CB -0.421 40.332 40.800 -0.079 0.000 0.967 76 D HN 0.292 nan 8.370 nan 0.000 0.464 77 L N 0.395 121.585 121.223 -0.055 0.000 2.012 77 L HA -0.169 4.171 4.340 0.002 0.000 0.210 77 L C 2.652 179.552 176.870 0.050 0.000 1.073 77 L CA 1.136 55.969 54.840 -0.011 0.000 0.748 77 L CB -0.294 41.753 42.059 -0.021 0.000 0.891 77 L HN -0.007 nan 8.230 nan 0.000 0.431 78 R N -0.251 120.274 120.500 0.043 0.000 2.073 78 R HA -0.170 4.171 4.340 0.002 0.000 0.234 78 R C 2.446 178.760 176.300 0.023 0.000 1.134 78 R CA 1.893 58.026 56.100 0.055 0.000 0.952 78 R CB -0.207 30.119 30.300 0.045 0.000 0.850 78 R HN 0.160 nan 8.270 nan 0.000 0.433 79 S N 0.045 115.740 115.700 -0.010 0.000 2.387 79 S HA -0.185 4.286 4.470 0.002 0.000 0.230 79 S C 1.825 176.396 174.600 -0.049 0.000 1.035 79 S CA 1.398 59.575 58.200 -0.038 0.000 1.014 79 S CB -0.203 62.967 63.200 -0.050 0.000 0.836 79 S HN 0.608 nan 8.310 nan 0.000 0.466 80 A N 0.127 122.921 122.820 -0.044 0.000 2.067 80 A HA 0.244 4.565 4.320 0.002 0.000 0.217 80 A C 1.848 179.523 177.584 0.151 0.000 1.156 80 A CA 0.662 52.671 52.037 -0.047 0.000 0.683 80 A CB -0.220 18.615 19.000 -0.276 0.000 0.808 80 A HN 0.471 nan 8.150 nan 0.000 0.455 81 L N -0.874 120.451 121.223 0.170 0.000 2.590 81 L HA 0.155 4.496 4.340 0.002 0.000 0.227 81 L C -0.332 176.583 176.870 0.075 0.000 1.099 81 L CA 0.121 55.094 54.840 0.221 0.000 0.872 81 L CB 0.850 43.080 42.059 0.284 0.000 1.088 81 L HN 0.066 nan 8.230 nan 0.000 0.479 82 V N 1.673 121.537 119.914 -0.084 0.000 2.315 82 V HA 0.343 4.464 4.120 0.002 0.000 0.265 82 V C -1.092 174.748 176.094 -0.424 0.000 1.019 82 V CA -0.569 61.547 62.300 -0.308 0.000 0.824 82 V CB 0.448 32.248 31.823 -0.039 0.000 1.072 82 V HN 0.534 nan 8.190 nan 0.000 0.448 83 N N 0.812 119.093 118.700 -0.698 0.000 2.598 83 N HA 0.234 4.975 4.740 0.002 0.000 0.263 83 N C 0.281 175.506 175.510 -0.475 0.000 1.254 83 N CA -0.815 51.980 53.050 -0.425 0.000 0.863 83 N CB 1.062 39.427 38.487 -0.203 0.000 1.586 83 N HN -0.012 nan 8.380 nan 0.000 0.491 84 N N -0.157 118.406 118.700 -0.229 0.000 2.149 84 N HA -0.160 4.581 4.740 0.002 0.000 0.188 84 N C 0.790 176.256 175.510 -0.073 0.000 1.019 84 N CA 2.331 55.327 53.050 -0.090 0.000 0.857 84 N CB -0.005 38.460 38.487 -0.036 0.000 0.997 84 N HN 0.655 nan 8.380 nan 0.000 0.426 85 T N 0.783 115.288 114.554 -0.080 0.000 2.708 85 T HA -0.093 4.258 4.350 0.002 0.000 0.266 85 T C 1.750 176.472 174.700 0.037 0.000 1.037 85 T CA 0.910 62.998 62.100 -0.022 0.000 1.146 85 T CB -0.254 68.618 68.868 0.008 0.000 0.865 85 T HN 0.281 nan 8.240 nan 0.000 0.435 86 I N 0.536 121.108 120.570 0.004 0.000 2.315 86 I HA -0.096 4.075 4.170 0.002 0.000 0.248 86 I C 1.742 177.894 176.117 0.059 0.000 1.117 86 I CA 1.487 62.817 61.300 0.050 0.000 1.404 86 I CB -0.605 37.439 38.000 0.073 0.000 1.071 86 I HN 0.129 nan 8.210 nan 0.000 0.419 87 F N 1.738 121.605 119.950 -0.139 0.000 2.171 87 F HA -0.086 4.442 4.527 0.002 0.000 0.300 87 F C 2.779 178.322 175.800 -0.428 0.000 1.090 87 F CA 0.967 58.764 58.000 -0.339 0.000 1.293 87 F CB -1.636 37.365 39.000 0.003 0.000 1.013 87 F HN 0.130 nan 8.300 nan 0.000 0.486 88 A N -0.071 122.735 122.820 -0.023 0.000 1.933 88 A HA -0.183 4.138 4.320 0.002 0.000 0.218 88 A C 2.426 180.058 177.584 0.079 0.000 1.175 88 A CA 2.096 54.083 52.037 -0.083 0.000 0.628 88 A CB -1.077 17.769 19.000 -0.257 0.000 0.814 88 A HN 0.406 nan 8.150 nan 0.000 0.444 89 S N -0.189 115.610 115.700 0.166 0.000 2.383 89 S HA -0.051 4.420 4.470 0.002 0.000 0.227 89 S C 1.899 176.497 174.600 -0.004 0.000 1.026 89 S CA 1.350 59.663 58.200 0.189 0.000 0.981 89 S CB -0.610 62.684 63.200 0.155 0.000 0.818 89 S HN 0.443 nan 8.310 nan 0.000 0.472 90 L N 1.204 122.315 121.223 -0.187 0.000 2.072 90 L HA 0.082 4.423 4.340 0.002 0.000 0.205 90 L C 3.248 179.998 176.870 -0.200 0.000 1.079 90 L CA 0.954 55.637 54.840 -0.262 0.000 0.752 90 L CB -0.898 40.777 42.059 -0.641 0.000 0.906 90 L HN 0.463 nan 8.230 nan 0.000 0.436 91 A N 0.426 122.982 122.820 -0.440 0.000 1.892 91 A HA -0.216 4.105 4.320 0.002 0.000 0.218 91 A C 2.325 180.011 177.584 0.171 0.000 1.188 91 A CA 2.368 54.172 52.037 -0.388 0.000 0.631 91 A CB -1.042 17.757 19.000 -0.336 0.000 0.822 91 A HN 0.332 nan 8.150 nan 0.000 0.447 92 V N -1.663 118.347 119.914 0.161 0.000 2.548 92 V HA -0.142 3.979 4.120 0.002 0.000 0.249 92 V C 2.186 178.414 176.094 0.222 0.000 1.055 92 V CA 2.420 64.855 62.300 0.224 0.000 1.065 92 V CB -0.884 30.933 31.823 -0.011 0.000 0.681 92 V HN 0.575 nan 8.190 nan 0.000 0.462 93 K N -0.260 120.213 120.400 0.122 0.000 2.097 93 K HA -0.141 4.180 4.320 0.002 0.000 0.206 93 K C 1.575 178.152 176.600 -0.038 0.000 1.049 93 K CA 1.932 58.223 56.287 0.008 0.000 0.933 93 K CB -0.312 32.163 32.500 -0.042 0.000 0.717 93 K HN 0.615 nan 8.250 nan 0.000 0.442 94 Y N 1.048 121.514 120.300 0.276 0.000 2.583 94 Y HA 0.096 4.646 4.550 0.001 0.000 0.294 94 Y C -0.377 175.868 175.900 0.574 0.000 1.170 94 Y CA -0.137 58.200 58.100 0.396 0.000 1.265 94 Y CB 0.598 39.341 38.460 0.472 0.000 1.119 94 Y HN 0.171 nan 8.280 nan 0.000 0.522 95 D N -2.406 118.340 120.400 0.577 0.000 3.068 95 D HA -0.265 4.376 4.640 0.002 0.000 0.218 95 D C 0.647 177.247 176.300 0.501 0.000 1.145 95 D CA 0.739 54.982 54.000 0.405 0.000 0.896 95 D CB -1.568 39.439 40.800 0.346 0.000 1.105 95 D HN 0.372 nan 8.370 nan 0.000 0.423 96 Y N 0.315 120.925 120.300 0.518 0.000 2.224 96 Y HA -0.193 4.358 4.550 0.002 0.000 0.289 96 Y C 2.572 178.698 175.900 0.376 0.000 1.146 96 Y CA 1.823 60.240 58.100 0.527 0.000 1.182 96 Y CB -0.471 38.310 38.460 0.534 0.000 0.983 96 Y HN 0.505 nan 8.280 nan 0.000 0.524 97 H N -0.391 118.891 119.070 0.353 0.000 2.518 97 H HA -0.077 4.480 4.556 0.002 0.000 0.292 97 H C 1.151 176.535 175.328 0.093 0.000 1.068 97 H CA 1.311 57.463 56.048 0.174 0.000 1.275 97 H CB -0.370 29.436 29.762 0.073 0.000 1.375 97 H HN 0.321 nan 8.280 nan 0.000 0.563 98 K N 0.016 120.141 120.400 -0.459 0.000 2.418 98 K HA -0.004 4.317 4.320 0.002 0.000 0.195 98 K C 0.492 176.577 176.600 -0.857 0.000 1.035 98 K CA 0.624 56.509 56.287 -0.670 0.000 1.003 98 K CB 0.251 32.210 32.500 -0.901 0.000 0.793 98 K HN 0.385 nan 8.250 nan 0.000 0.494 99 Y N -1.268 118.850 120.300 -0.304 0.000 2.453 99 Y HA 0.166 4.717 4.550 0.002 0.000 0.247 99 Y C 0.449 176.153 175.900 -0.328 0.000 1.124 99 Y CA -1.205 56.536 58.100 -0.598 0.000 1.243 99 Y CB 0.142 37.875 38.460 -1.211 0.000 1.213 99 Y HN -0.118 nan 8.280 nan 0.000 0.523 100 F N 3.497 123.475 119.950 0.047 0.000 2.607 100 F HA 0.166 4.694 4.527 0.001 0.000 0.374 100 F C 0.091 175.920 175.800 0.047 0.000 1.104 100 F CA -0.297 57.866 58.000 0.271 0.000 1.296 100 F CB 0.490 39.648 39.000 0.264 0.000 1.085 100 F HN -0.129 nan 8.300 nan 0.000 0.584 101 K N 5.703 125.821 120.400 -0.469 0.000 2.413 101 K HA 0.788 5.109 4.320 0.002 0.000 0.257 101 K C -1.009 175.098 176.600 -0.822 0.000 0.946 101 K CA -0.805 55.008 56.287 -0.790 0.000 0.823 101 K CB 1.628 33.441 32.500 -1.146 0.000 1.109 101 K HN 0.699 nan 8.250 nan 0.000 0.427 102 A N 1.686 124.240 122.820 -0.445 0.000 2.602 102 A HA 0.665 4.986 4.320 0.002 0.000 0.290 102 A C -1.434 176.295 177.584 0.241 0.000 1.114 102 A CA -0.689 51.311 52.037 -0.062 0.000 0.683 102 A CB 1.675 20.485 19.000 -0.317 0.000 1.281 102 A HN 0.311 nan 8.150 nan 0.000 0.416 103 V N 1.532 121.590 119.914 0.239 0.000 2.380 103 V HA 0.670 4.791 4.120 0.002 0.000 0.268 103 V C -0.190 176.008 176.094 0.173 0.000 1.008 103 V CA 0.075 62.499 62.300 0.208 0.000 0.823 103 V CB 0.536 32.460 31.823 0.168 0.000 1.053 103 V HN 1.041 nan 8.190 nan 0.000 0.446 104 S N 5.369 121.169 115.700 0.166 0.000 2.461 104 S HA 0.457 4.928 4.470 0.002 0.000 0.245 104 S C -2.281 172.431 174.600 0.187 0.000 1.039 104 S CA -0.588 57.707 58.200 0.159 0.000 1.077 104 S CB 2.167 65.450 63.200 0.138 0.000 1.171 104 S HN 0.368 nan 8.310 nan 0.000 0.433 105 P HA -0.032 nan 4.420 nan 0.000 0.218 105 P C 0.920 178.353 177.300 0.223 0.000 1.149 105 P CA 1.021 64.211 63.100 0.150 0.000 0.817 105 P CB 0.259 32.000 31.700 0.068 0.000 0.785 106 E N -0.766 119.546 120.200 0.186 0.000 2.047 106 E HA -0.134 4.217 4.350 0.002 0.000 0.191 106 E C 1.854 178.577 176.600 0.206 0.000 0.987 106 E CA 0.836 57.352 56.400 0.195 0.000 0.799 106 E CB -1.137 28.648 29.700 0.143 0.000 0.752 106 E HN 0.051 nan 8.360 nan 0.000 0.449 107 L N -0.004 121.328 121.223 0.182 0.000 2.042 107 L HA -0.127 4.214 4.340 0.002 0.000 0.210 107 L C 2.083 179.069 176.870 0.193 0.000 1.076 107 L CA 1.486 56.421 54.840 0.158 0.000 0.749 107 L CB -0.885 41.274 42.059 0.167 0.000 0.893 107 L HN 0.169 nan 8.230 nan 0.000 0.432 108 F N -0.370 119.671 119.950 0.151 0.000 2.095 108 F HA -0.298 4.230 4.527 0.001 0.000 0.298 108 F C 2.745 178.655 175.800 0.185 0.000 1.104 108 F CA 2.175 60.270 58.000 0.158 0.000 1.232 108 F CB -0.471 38.608 39.000 0.132 0.000 0.987 108 F HN 0.306 nan 8.300 nan 0.000 0.475 109 H N -0.897 118.321 119.070 0.248 0.000 2.293 109 H HA -0.139 4.418 4.556 0.001 0.000 0.300 109 H C 2.259 177.594 175.328 0.011 0.000 1.082 109 H CA 1.730 57.873 56.048 0.157 0.000 1.308 109 H CB -0.132 29.731 29.762 0.169 0.000 1.375 109 H HN 0.206 nan 8.280 nan 0.000 0.495 110 V N 1.150 121.070 119.914 0.010 0.000 2.343 110 V HA -0.263 3.858 4.120 0.002 0.000 0.247 110 V C 2.591 178.636 176.094 -0.082 0.000 1.051 110 V CA 1.771 64.012 62.300 -0.098 0.000 1.036 110 V CB -0.417 31.364 31.823 -0.070 0.000 0.654 110 V HN 0.409 nan 8.190 nan 0.000 0.451 111 I N 0.340 120.853 120.570 -0.095 0.000 2.202 111 I HA -0.246 3.925 4.170 0.002 0.000 0.242 111 I C 2.359 178.399 176.117 -0.128 0.000 1.091 111 I CA 2.110 63.341 61.300 -0.113 0.000 1.368 111 I CB -0.439 37.479 38.000 -0.137 0.000 1.058 111 I HN 0.372 nan 8.210 nan 0.000 0.410 112 D N 1.039 121.282 120.400 -0.262 0.000 2.104 112 D HA -0.237 4.404 4.640 0.002 0.000 0.194 112 D C 1.739 177.992 176.300 -0.080 0.000 0.994 112 D CA 1.632 55.481 54.000 -0.252 0.000 0.830 112 D CB 0.027 40.602 40.800 -0.375 0.000 0.959 112 D HN 0.182 nan 8.370 nan 0.000 0.452 113 D N -0.838 119.538 120.400 -0.041 0.000 2.104 113 D HA -0.175 4.466 4.640 0.002 0.000 0.194 113 D C 1.717 178.043 176.300 0.044 0.000 0.994 113 D CA 0.664 54.657 54.000 -0.012 0.000 0.830 113 D CB -0.518 40.226 40.800 -0.092 0.000 0.959 113 D HN 0.300 nan 8.370 nan 0.000 0.452 114 F N 0.919 120.807 119.950 -0.102 0.000 2.186 114 F HA -0.154 4.374 4.527 0.001 0.000 0.299 114 F C 2.135 177.910 175.800 -0.041 0.000 1.090 114 F CA 0.835 58.801 58.000 -0.057 0.000 1.307 114 F CB -0.127 38.811 39.000 -0.104 0.000 1.019 114 F HN -0.210 nan 8.300 nan 0.000 0.489 115 V N 0.181 120.063 119.914 -0.053 0.000 2.407 115 V HA -0.278 3.843 4.120 0.002 0.000 0.248 115 V C 2.410 178.398 176.094 -0.177 0.000 1.055 115 V CA 1.742 63.915 62.300 -0.211 0.000 1.049 115 V CB -0.658 30.994 31.823 -0.286 0.000 0.662 115 V HN 0.301 nan 8.190 nan 0.000 0.455 116 Q N -0.803 118.944 119.800 -0.089 0.000 2.016 116 Q HA -0.148 4.193 4.340 0.002 0.000 0.200 116 Q C 2.044 178.007 176.000 -0.061 0.000 0.978 116 Q CA 1.834 57.606 55.803 -0.052 0.000 0.833 116 Q CB -0.758 27.982 28.738 0.003 0.000 0.895 116 Q HN 0.658 nan 8.270 nan 0.000 0.427 117 F N 1.482 121.317 119.950 -0.192 0.000 2.161 117 F HA -0.256 4.272 4.527 0.002 0.000 0.300 117 F C 2.068 177.706 175.800 -0.270 0.000 1.089 117 F CA 1.365 59.242 58.000 -0.205 0.000 1.282 117 F CB 0.186 39.066 39.000 -0.201 0.000 1.010 117 F HN 0.091 nan 8.300 nan 0.000 0.485 118 Q N 0.470 120.040 119.800 -0.383 0.000 2.119 118 Q HA -0.132 4.209 4.340 0.002 0.000 0.201 118 Q C 2.463 178.252 176.000 -0.352 0.000 0.972 118 Q CA 1.547 57.073 55.803 -0.462 0.000 0.847 118 Q CB -0.592 27.841 28.738 -0.509 0.000 0.903 118 Q HN 0.503 nan 8.270 nan 0.000 0.433 119 L N 0.432 121.496 121.223 -0.264 0.000 2.093 119 L HA -0.181 4.160 4.340 0.002 0.000 0.208 119 L C 2.057 178.805 176.870 -0.202 0.000 1.085 119 L CA 1.118 55.843 54.840 -0.192 0.000 0.755 119 L CB -0.308 41.674 42.059 -0.128 0.000 0.904 119 L HN 0.203 nan 8.230 nan 0.000 0.435 120 E N -0.274 119.780 120.200 -0.244 0.000 2.268 120 E HA -0.093 4.258 4.350 0.002 0.000 0.195 120 E C 0.714 177.135 176.600 -0.298 0.000 0.995 120 E CA 0.690 56.944 56.400 -0.242 0.000 0.836 120 E CB 0.180 29.742 29.700 -0.229 0.000 0.763 120 E HN 0.385 nan 8.360 nan 0.000 0.491 143 D N -0.086 120.245 120.400 -0.116 0.000 2.407 143 D HA 0.237 4.878 4.640 0.002 0.000 0.208 143 D C 0.744 176.943 176.300 -0.168 0.000 1.083 143 D CA -0.166 53.767 54.000 -0.113 0.000 0.844 143 D CB -0.004 40.746 40.800 -0.083 0.000 0.967 143 D HN 0.444 nan 8.370 nan 0.000 0.506 144 I N 2.169 122.560 120.570 -0.298 0.000 2.741 144 I HA -0.074 4.096 4.170 0.002 0.000 0.288 144 I C 0.486 176.511 176.117 -0.153 0.000 1.192 144 I CA 0.129 61.232 61.300 -0.329 0.000 1.426 144 I CB 0.419 37.993 38.000 -0.711 0.000 1.367 144 I HN -0.053 nan 8.210 nan 0.000 0.563 145 E N 6.227 126.358 120.200 -0.116 0.000 2.290 145 E HA 0.203 4.554 4.350 0.002 0.000 0.277 145 E C -1.082 175.457 176.600 -0.101 0.000 1.035 145 E CA -0.596 55.748 56.400 -0.095 0.000 0.873 145 E CB 0.771 30.411 29.700 -0.099 0.000 1.029 145 E HN 0.465 nan 8.360 nan 0.000 0.419 146 V N 7.651 127.471 119.914 -0.156 0.000 2.461 146 V HA 0.201 4.322 4.120 0.002 0.000 0.275 146 V C -1.932 173.924 176.094 -0.397 0.000 1.047 146 V CA -1.496 60.573 62.300 -0.386 0.000 0.955 146 V CB 1.016 32.668 31.823 -0.285 0.000 0.988 146 V HN 0.722 nan 8.190 nan 0.000 0.471 147 P HA 0.245 nan 4.420 nan 0.000 0.277 147 P C 0.331 177.459 177.300 -0.286 0.000 1.354 147 P CA -0.312 62.578 63.100 -0.349 0.000 0.891 147 P CB 0.606 32.088 31.700 -0.364 0.000 1.058 148 K N 2.578 122.890 120.400 -0.146 0.000 2.211 148 K HA -0.160 4.161 4.320 0.002 0.000 0.204 148 K C 1.943 178.530 176.600 -0.021 0.000 1.047 148 K CA 1.694 57.941 56.287 -0.067 0.000 0.935 148 K CB -0.300 32.204 32.500 0.006 0.000 0.728 148 K HN 0.426 nan 8.250 nan 0.000 0.452 149 A N 0.791 123.605 122.820 -0.010 0.000 2.019 149 A HA -0.139 4.182 4.320 0.002 0.000 0.219 149 A C 1.981 179.475 177.584 -0.149 0.000 1.164 149 A CA 1.200 53.266 52.037 0.048 0.000 0.644 149 A CB -0.246 18.829 19.000 0.125 0.000 0.805 149 A HN 0.126 nan 8.150 nan 0.000 0.449 150 M N -0.704 118.761 119.600 -0.226 0.000 2.254 150 M HA -0.028 4.453 4.480 0.002 0.000 0.265 150 M C 2.263 178.502 176.300 -0.101 0.000 1.066 150 M CA 1.295 56.469 55.300 -0.210 0.000 1.123 150 M CB -1.785 30.679 32.600 -0.226 0.000 1.388 150 M HN 0.450 nan 8.290 nan 0.000 0.425 151 G N 0.307 109.072 108.800 -0.057 0.000 2.408 151 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 151 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 151 G C 1.147 176.133 174.900 0.144 0.000 1.150 151 G CA 0.655 45.816 45.100 0.102 0.000 0.776 151 G HN 0.352 nan 8.290 nan 0.000 0.542 152 D N 0.794 121.222 120.400 0.047 0.000 2.178 152 D HA -0.114 4.527 4.640 0.002 0.000 0.201 152 D C 2.587 178.772 176.300 -0.191 0.000 0.980 152 D CA 0.979 54.980 54.000 0.002 0.000 0.842 152 D CB -0.176 40.676 40.800 0.087 0.000 0.948 152 D HN 0.614 nan 8.370 nan 0.000 0.472 153 I N -3.051 117.370 120.570 -0.249 0.000 3.059 153 I HA 0.039 4.210 4.170 0.002 0.000 0.270 153 I C 2.135 178.281 176.117 0.047 0.000 1.238 153 I CA 0.217 61.364 61.300 -0.254 0.000 1.478 153 I CB -0.430 37.428 38.000 -0.237 0.000 1.097 153 I HN -0.217 nan 8.210 nan 0.000 0.455 154 F N 2.530 122.404 119.950 -0.126 0.000 2.171 154 F HA -0.177 4.351 4.527 0.002 0.000 0.300 154 F C 2.407 178.157 175.800 -0.083 0.000 1.090 154 F CA 1.842 59.768 58.000 -0.123 0.000 1.293 154 F CB 0.147 38.974 39.000 -0.288 0.000 1.013 154 F HN 0.074 nan 8.300 nan 0.000 0.486 155 E N -0.409 119.759 120.200 -0.053 0.000 2.046 155 E HA -0.191 4.160 4.350 0.002 0.000 0.190 155 E C 2.318 178.839 176.600 -0.131 0.000 0.982 155 E CA 1.497 57.810 56.400 -0.146 0.000 0.800 155 E CB -0.252 29.455 29.700 0.011 0.000 0.756 155 E HN 0.430 nan 8.360 nan 0.000 0.449 156 S N 1.249 116.901 115.700 -0.081 0.000 2.382 156 S HA -0.115 4.355 4.470 0.002 0.000 0.228 156 S C 2.049 176.625 174.600 -0.040 0.000 1.027 156 S CA 0.561 58.736 58.200 -0.042 0.000 0.991 156 S CB -0.295 62.869 63.200 -0.059 0.000 0.823 156 S HN 0.183 nan 8.310 nan 0.000 0.469 157 L N 1.425 122.623 121.223 -0.041 0.000 2.093 157 L HA 0.020 4.361 4.340 0.002 0.000 0.208 157 L C 2.884 179.789 176.870 0.058 0.000 1.085 157 L CA 1.714 56.596 54.840 0.070 0.000 0.755 157 L CB -1.465 40.731 42.059 0.228 0.000 0.904 157 L HN 0.496 nan 8.230 nan 0.000 0.435 158 A N -0.089 122.622 122.820 -0.182 0.000 1.908 158 A HA -0.158 4.163 4.320 0.002 0.000 0.218 158 A C 2.322 179.780 177.584 -0.211 0.000 1.181 158 A CA 1.673 53.443 52.037 -0.445 0.000 0.627 158 A CB -1.203 17.266 19.000 -0.886 0.000 0.818 158 A HN 0.494 nan 8.150 nan 0.000 0.445 159 G N -0.613 108.103 108.800 -0.140 0.000 2.418 159 G HA2 0.004 3.965 3.960 0.002 0.000 0.217 159 G HA3 0.004 3.965 3.960 0.002 0.000 0.217 159 G C 1.745 176.666 174.900 0.035 0.000 1.158 159 G CA 1.494 46.565 45.100 -0.047 0.000 0.771 159 G HN 0.800 nan 8.290 nan 0.000 0.545 160 A N 0.863 123.728 122.820 0.075 0.000 1.877 160 A HA 0.033 4.353 4.320 0.002 0.000 0.216 160 A C 2.407 180.071 177.584 0.134 0.000 1.186 160 A CA 1.343 53.480 52.037 0.167 0.000 0.620 160 A CB -0.403 18.790 19.000 0.322 0.000 0.822 160 A HN 0.365 nan 8.150 nan 0.000 0.443 161 I N -1.956 118.647 120.570 0.056 0.000 2.208 161 I HA -0.292 3.879 4.170 0.002 0.000 0.245 161 I C 2.466 178.441 176.117 -0.236 0.000 1.097 161 I CA 1.904 63.016 61.300 -0.314 0.000 1.363 161 I CB -0.445 37.272 38.000 -0.473 0.000 1.051 161 I HN 0.579 nan 8.210 nan 0.000 0.413 162 Y N 1.019 121.170 120.300 -0.248 0.000 2.097 162 Y HA -0.336 4.215 4.550 0.002 0.000 0.282 162 Y C 2.668 178.436 175.900 -0.220 0.000 1.152 162 Y CA 1.763 59.740 58.100 -0.205 0.000 1.136 162 Y CB 0.002 38.359 38.460 -0.171 0.000 0.975 162 Y HN 0.009 nan 8.280 nan 0.000 0.498 163 M N -0.065 119.394 119.600 -0.235 0.000 2.132 163 M HA -0.172 4.309 4.480 0.002 0.000 0.263 163 M C 1.839 177.810 176.300 -0.547 0.000 1.065 163 M CA 1.742 56.751 55.300 -0.486 0.000 1.122 163 M CB -1.265 30.902 32.600 -0.722 0.000 1.365 163 M HN 0.336 nan 8.290 nan 0.000 0.411 164 D N 0.406 120.521 120.400 -0.475 0.000 2.178 164 D HA -0.093 4.547 4.640 0.002 0.000 0.201 164 D C 1.548 177.823 176.300 -0.043 0.000 0.980 164 D CA 1.403 55.344 54.000 -0.099 0.000 0.842 164 D CB 0.171 41.025 40.800 0.089 0.000 0.948 164 D HN 0.359 nan 8.370 nan 0.000 0.472 165 S N -1.454 114.171 115.700 -0.126 0.000 2.660 165 S HA 0.341 4.812 4.470 0.002 0.000 0.227 165 S C 1.397 175.920 174.600 -0.129 0.000 0.948 165 S CA 0.211 58.364 58.200 -0.077 0.000 0.948 165 S CB 0.050 63.201 63.200 -0.082 0.000 0.779 165 S HN 0.385 nan 8.310 nan 0.000 0.487 166 G N 2.024 110.723 108.800 -0.169 0.000 2.212 166 G HA2 -0.281 3.680 3.960 0.002 0.000 0.255 166 G HA3 -0.281 3.680 3.960 0.002 0.000 0.255 166 G C 0.287 175.000 174.900 -0.311 0.000 1.062 166 G CA -0.185 44.808 45.100 -0.178 0.000 0.815 166 G HN 0.837 nan 8.290 nan 0.000 0.497 167 M N -1.185 118.059 119.600 -0.594 0.000 2.347 167 M HA -0.164 4.317 4.480 0.002 0.000 0.198 167 M C 0.497 176.394 176.300 -0.672 0.000 0.549 167 M CA 1.172 55.762 55.300 -1.184 0.000 0.481 167 M CB -1.895 30.218 32.600 -0.812 0.000 1.393 167 M HN 0.992 nan 8.290 nan 0.000 0.905 168 S N 0.362 115.823 115.700 -0.398 0.000 2.423 168 S HA 0.559 5.030 4.470 0.002 0.000 0.317 168 S C 0.875 175.520 174.600 0.075 0.000 1.065 168 S CA -0.867 57.273 58.200 -0.099 0.000 1.111 168 S CB 0.800 63.958 63.200 -0.071 0.000 0.968 168 S HN 0.539 nan 8.310 nan 0.000 0.474 169 L N 3.573 124.893 121.223 0.161 0.000 2.083 169 L HA -0.052 4.289 4.340 0.002 0.000 0.209 169 L C 2.641 179.599 176.870 0.147 0.000 1.083 169 L CA 1.574 56.522 54.840 0.180 0.000 0.752 169 L CB -0.363 41.790 42.059 0.158 0.000 0.899 169 L HN 0.702 nan 8.230 nan 0.000 0.433 170 E N 0.082 120.354 120.200 0.120 0.000 2.110 170 E HA -0.186 4.164 4.350 0.002 0.000 0.193 170 E C 1.908 178.588 176.600 0.133 0.000 0.988 170 E CA 1.972 58.456 56.400 0.140 0.000 0.804 170 E CB -0.145 29.613 29.700 0.097 0.000 0.745 170 E HN 0.267 nan 8.360 nan 0.000 0.458 171 T N 0.091 114.688 114.554 0.072 0.000 2.746 171 T HA -0.112 4.239 4.350 0.002 0.000 0.267 171 T C 1.875 176.575 174.700 0.001 0.000 1.039 171 T CA 1.363 63.477 62.100 0.025 0.000 1.142 171 T CB -0.340 68.511 68.868 -0.029 0.000 0.866 171 T HN 0.045 nan 8.240 nan 0.000 0.444 172 V N 0.306 120.237 119.914 0.027 0.000 2.287 172 V HA -0.187 3.934 4.120 0.002 0.000 0.248 172 V C 2.005 178.227 176.094 0.212 0.000 1.053 172 V CA 1.491 63.812 62.300 0.034 0.000 1.027 172 V CB -0.640 31.180 31.823 -0.006 0.000 0.646 172 V HN 0.671 nan 8.190 nan 0.000 0.447 173 W N 0.235 121.536 121.300 0.001 0.000 2.436 173 W HA -0.163 4.498 4.660 0.001 0.000 0.284 173 W C 2.525 179.095 176.519 0.086 0.000 1.225 173 W CA 1.117 58.489 57.345 0.046 0.000 1.271 173 W CB 0.036 29.502 29.460 0.010 0.000 1.114 173 W HN 0.339 nan 8.180 nan 0.000 0.559 174 Q N -0.199 119.670 119.800 0.114 0.000 2.112 174 Q HA -0.245 4.096 4.340 0.002 0.000 0.206 174 Q C 1.991 177.963 176.000 -0.047 0.000 0.987 174 Q CA 2.132 57.940 55.803 0.008 0.000 0.858 174 Q CB -0.444 28.321 28.738 0.044 0.000 0.905 174 Q HN 0.201 nan 8.270 nan 0.000 0.420 175 V N -0.918 118.984 119.914 -0.020 0.000 2.346 175 V HA -0.199 3.922 4.120 0.002 0.000 0.244 175 V C 1.537 177.522 176.094 -0.181 0.000 1.037 175 V CA 1.529 63.781 62.300 -0.080 0.000 1.029 175 V CB -0.484 31.304 31.823 -0.058 0.000 0.663 175 V HN 0.301 nan 8.190 nan 0.000 0.454 176 Y N -1.409 118.764 120.300 -0.212 0.000 2.365 176 Y HA -0.053 4.498 4.550 0.001 0.000 0.293 176 Y C 2.343 177.992 175.900 -0.417 0.000 1.119 176 Y CA 0.812 58.767 58.100 -0.242 0.000 1.203 176 Y CB -0.480 37.926 38.460 -0.090 0.000 1.026 176 Y HN 0.276 nan 8.280 nan 0.000 0.549 177 Y N 1.661 121.452 120.300 -0.848 0.000 2.114 177 Y HA -0.168 4.383 4.550 0.001 0.000 0.282 177 Y C -0.879 174.687 175.900 -0.557 0.000 1.165 177 Y CA 1.267 58.666 58.100 -1.167 0.000 1.148 177 Y CB -1.687 35.837 38.460 -1.561 0.000 0.972 177 Y HN 0.046 nan 8.280 nan 0.000 0.504 178 P HA -0.215 nan 4.420 nan 0.000 0.216 178 P C 1.766 178.830 177.300 -0.393 0.000 1.150 178 P CA 2.428 65.236 63.100 -0.488 0.000 0.843 178 P CB -0.250 31.274 31.700 -0.293 0.000 0.787 179 M N -2.584 116.759 119.600 -0.428 0.000 2.254 179 M HA -0.013 4.468 4.480 0.002 0.000 0.265 179 M C 1.975 178.189 176.300 -0.145 0.000 1.066 179 M CA 1.581 56.649 55.300 -0.388 0.000 1.123 179 M CB -0.486 31.713 32.600 -0.669 0.000 1.388 179 M HN -0.063 nan 8.290 nan 0.000 0.425 180 M N -1.162 118.344 119.600 -0.157 0.000 2.510 180 M HA 0.014 4.494 4.480 0.002 0.000 0.256 180 M C 2.081 178.295 176.300 -0.145 0.000 1.132 180 M CA 0.503 55.779 55.300 -0.039 0.000 1.105 180 M CB -0.325 32.364 32.600 0.149 0.000 1.375 180 M HN 0.229 nan 8.290 nan 0.000 0.477 181 R N 1.609 121.880 120.500 -0.381 0.000 2.113 181 R HA -0.175 4.166 4.340 0.002 0.000 0.244 181 R C -0.963 175.226 176.300 -0.186 0.000 1.142 181 R CA 1.995 57.850 56.100 -0.409 0.000 0.953 181 R CB -1.305 28.532 30.300 -0.771 0.000 0.860 181 R HN 0.167 nan 8.270 nan 0.000 0.438 182 P HA -0.138 nan 4.420 nan 0.000 0.215 182 P C 1.220 178.417 177.300 -0.171 0.000 1.153 182 P CA 1.296 64.319 63.100 -0.128 0.000 0.853 182 P CB -0.057 31.579 31.700 -0.106 0.000 0.788 183 L N -1.542 119.545 121.223 -0.226 0.000 2.109 183 L HA -0.115 4.226 4.340 0.002 0.000 0.207 183 L C 2.445 179.089 176.870 -0.377 0.000 1.086 183 L CA 1.121 55.683 54.840 -0.463 0.000 0.760 183 L CB -0.745 41.021 42.059 -0.488 0.000 0.910 183 L HN -0.086 nan 8.230 nan 0.000 0.437 184 I N -0.273 120.238 120.570 -0.098 0.000 2.163 184 I HA -0.289 3.882 4.170 0.002 0.000 0.243 184 I C 2.617 178.801 176.117 0.111 0.000 1.085 184 I CA 1.326 62.680 61.300 0.090 0.000 1.347 184 I CB -0.306 37.810 38.000 0.194 0.000 1.044 184 I HN 0.305 nan 8.210 nan 0.000 0.408 185 E N 0.775 121.010 120.200 0.058 0.000 2.072 185 E HA -0.256 4.095 4.350 0.002 0.000 0.191 185 E C 2.075 178.714 176.600 0.064 0.000 0.985 185 E CA 1.043 57.493 56.400 0.083 0.000 0.801 185 E CB -0.286 29.444 29.700 0.050 0.000 0.750 185 E HN 0.471 nan 8.360 nan 0.000 0.452 186 K N 0.548 120.939 120.400 -0.015 0.000 2.026 186 K HA -0.097 4.224 4.320 0.002 0.000 0.208 186 K C 2.096 178.814 176.600 0.197 0.000 1.048 186 K CA 1.155 57.453 56.287 0.019 0.000 0.929 186 K CB -0.195 32.246 32.500 -0.099 0.000 0.713 186 K HN 0.071 nan 8.250 nan 0.000 0.439 187 F N 0.301 120.273 119.950 0.037 0.000 2.259 187 F HA -0.099 4.429 4.527 0.002 0.000 0.298 187 F C 2.303 178.104 175.800 0.002 0.000 1.088 187 F CA 0.172 58.183 58.000 0.019 0.000 1.358 187 F CB 0.171 39.185 39.000 0.023 0.000 1.040 187 F HN 0.085 nan 8.300 nan 0.000 0.505 188 S N -0.082 115.753 115.700 0.224 0.000 2.489 188 S HA -0.001 4.470 4.470 0.002 0.000 0.228 188 S C 1.998 176.675 174.600 0.128 0.000 0.995 188 S CA 0.661 58.938 58.200 0.128 0.000 0.934 188 S CB -0.066 63.271 63.200 0.229 0.000 0.771 188 S HN 0.348 nan 8.310 nan 0.000 0.522 189 A N 1.668 124.566 122.820 0.130 0.000 1.878 189 A HA 0.192 4.513 4.320 0.002 0.000 0.213 189 A C 0.801 178.431 177.584 0.078 0.000 1.192 189 A CA 0.684 52.781 52.037 0.101 0.000 0.619 189 A CB -0.107 18.946 19.000 0.088 0.000 0.837 189 A HN 0.430 nan 8.150 nan 0.000 0.446 190 N N -0.239 118.516 118.700 0.092 0.000 2.746 190 N HA 0.411 5.152 4.740 0.002 0.000 0.250 190 N C -1.297 174.233 175.510 0.034 0.000 1.146 190 N CA -0.211 52.876 53.050 0.060 0.000 0.828 190 N CB 1.647 40.172 38.487 0.064 0.000 1.158 190 N HN 0.037 nan 8.380 nan 0.000 0.519 191 V N 3.147 123.048 119.914 -0.023 0.000 2.458 191 V HA 0.085 4.206 4.120 0.002 0.000 0.287 191 V C -1.157 174.832 176.094 -0.174 0.000 1.009 191 V CA -1.046 61.190 62.300 -0.107 0.000 1.091 191 V CB -0.586 31.172 31.823 -0.109 0.000 0.960 191 V HN 0.549 nan 8.190 nan 0.000 0.476 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 192 P CB 0.000 31.405 31.700 -0.491 0.000 0.726