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 3fnc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DFHIRKATNS DAEAIQHVAT TSWHHTYQDL IPSDVQDDFL KRFYNVETLH DATA SEQUENCE NRISATPFAV LEQADKVIGF ANFIELEKGK SELAAFYLLP EVTQRGLGTE DATA SEQUENCE LLEVGXTLFH VPLPXFVNVE KGNETAIHFY KAKGFVQVEE FTEDFYGYPL DATA SEQUENCE ETIRFNLNH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.208 176.300 -0.153 0.000 2.045 2 D CA 0.000 53.919 54.000 -0.136 0.000 0.868 2 D CB 0.000 40.669 40.800 -0.218 0.000 0.688 3 F N -0.864 118.883 119.950 -0.338 0.000 2.620 3 F HA 0.739 5.266 4.527 -0.000 0.000 0.320 3 F C -0.940 174.542 175.800 -0.530 0.000 1.069 3 F CA -0.622 57.197 58.000 -0.302 0.000 0.953 3 F CB 1.808 40.744 39.000 -0.107 0.000 1.322 3 F HN 0.120 nan 8.300 nan 0.000 0.479 4 H N 1.678 120.865 119.070 0.195 0.000 2.806 4 H HA 0.596 5.152 4.556 0.000 0.000 0.367 4 H C -1.267 174.204 175.328 0.237 0.000 1.136 4 H CA -0.759 55.351 56.048 0.105 0.000 1.178 4 H CB 2.691 32.480 29.762 0.044 0.000 1.718 4 H HN 0.641 nan 8.280 nan 0.000 0.540 5 I N 2.822 123.592 120.570 0.335 0.000 2.441 5 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 5 I C 0.004 176.248 176.117 0.212 0.000 0.994 5 I CA -0.545 60.927 61.300 0.286 0.000 1.144 5 I CB 1.581 39.757 38.000 0.292 0.000 1.314 5 I HN 0.540 nan 8.210 nan 0.000 0.445 6 R N 3.655 124.280 120.500 0.207 0.000 2.734 6 R HA 0.541 4.880 4.340 -0.000 0.000 0.271 6 R C -1.470 174.952 176.300 0.203 0.000 1.021 6 R CA -1.216 54.976 56.100 0.152 0.000 0.893 6 R CB 1.155 31.528 30.300 0.120 0.000 1.244 6 R HN 0.265 nan 8.270 nan 0.000 0.464 7 K N 0.916 121.412 120.400 0.160 0.000 2.436 7 K HA 0.240 4.560 4.320 -0.000 0.000 0.275 7 K C 0.102 176.875 176.600 0.287 0.000 0.999 7 K CA 0.325 56.791 56.287 0.298 0.000 0.980 7 K CB 0.826 33.468 32.500 0.236 0.000 0.919 7 K HN 0.634 nan 8.250 nan 0.000 0.484 8 A N 2.198 125.236 122.820 0.364 0.000 2.332 8 A HA 0.305 4.625 4.320 -0.000 0.000 0.258 8 A C 0.352 178.025 177.584 0.149 0.000 1.087 8 A CA -0.258 51.920 52.037 0.236 0.000 0.802 8 A CB 0.380 19.528 19.000 0.248 0.000 1.042 8 A HN 0.789 nan 8.150 nan 0.000 0.489 9 T N -1.556 113.039 114.554 0.068 0.000 2.926 9 T HA 0.361 4.711 4.350 -0.000 0.000 0.289 9 T C 0.700 175.379 174.700 -0.034 0.000 1.054 9 T CA -0.768 61.344 62.100 0.020 0.000 1.015 9 T CB 0.971 69.849 68.868 0.015 0.000 1.167 9 T HN 0.423 nan 8.240 nan 0.000 0.526 10 N N 1.134 119.793 118.700 -0.068 0.000 2.192 10 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 10 N C 1.994 177.494 175.510 -0.017 0.000 1.013 10 N CA 1.790 54.786 53.050 -0.091 0.000 0.863 10 N CB -0.565 37.747 38.487 -0.291 0.000 0.990 10 N HN 0.827 nan 8.380 nan 0.000 0.430 11 S N -0.228 115.453 115.700 -0.032 0.000 2.603 11 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 11 S C 0.878 175.481 174.600 0.005 0.000 0.972 11 S CA 0.425 58.627 58.200 0.003 0.000 0.935 11 S CB 0.078 63.271 63.200 -0.012 0.000 0.769 11 S HN 0.078 nan 8.310 nan 0.000 0.536 12 D N 1.618 122.012 120.400 -0.011 0.000 2.349 12 D HA 0.284 4.924 4.640 -0.000 0.000 0.224 12 D C 1.968 178.221 176.300 -0.079 0.000 1.029 12 D CA 0.725 54.710 54.000 -0.026 0.000 0.879 12 D CB -0.025 40.768 40.800 -0.012 0.000 0.906 12 D HN 0.558 nan 8.370 nan 0.000 0.528 13 A N 1.356 124.129 122.820 -0.078 0.000 1.883 13 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 13 A C 2.072 179.567 177.584 -0.148 0.000 1.186 13 A CA 1.394 53.331 52.037 -0.167 0.000 0.624 13 A CB -0.444 18.429 19.000 -0.213 0.000 0.822 13 A HN 0.193 nan 8.150 nan 0.000 0.444 14 E N -0.442 119.704 120.200 -0.091 0.000 2.085 14 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 14 E C 2.318 178.897 176.600 -0.035 0.000 0.994 14 E CA 0.990 57.350 56.400 -0.067 0.000 0.801 14 E CB -0.298 29.373 29.700 -0.048 0.000 0.743 14 E HN 0.637 nan 8.360 nan 0.000 0.453 15 A N 1.062 123.866 122.820 -0.026 0.000 1.898 15 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 15 A C 2.164 179.759 177.584 0.018 0.000 1.181 15 A CA 1.008 53.059 52.037 0.024 0.000 0.620 15 A CB -0.514 18.505 19.000 0.032 0.000 0.819 15 A HN 0.130 nan 8.150 nan 0.000 0.442 16 I N -0.593 119.911 120.570 -0.111 0.000 2.226 16 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 16 I C 2.793 178.760 176.117 -0.250 0.000 1.100 16 I CA 1.759 62.860 61.300 -0.331 0.000 1.374 16 I CB -0.353 37.288 38.000 -0.599 0.000 1.057 16 I HN 0.539 nan 8.210 nan 0.000 0.413 17 Q N 0.484 120.202 119.800 -0.136 0.000 2.077 17 Q HA -0.340 4.000 4.340 -0.000 0.000 0.206 17 Q C 2.251 178.196 176.000 -0.092 0.000 0.989 17 Q CA 2.331 58.081 55.803 -0.087 0.000 0.853 17 Q CB -0.212 28.488 28.738 -0.064 0.000 0.907 17 Q HN 0.582 nan 8.270 nan 0.000 0.418 18 H N -0.501 118.508 119.070 -0.103 0.000 2.353 18 H HA -0.079 4.476 4.556 -0.000 0.000 0.300 18 H C 1.839 177.135 175.328 -0.054 0.000 1.090 18 H CA 1.896 57.901 56.048 -0.070 0.000 1.327 18 H CB -0.195 29.546 29.762 -0.036 0.000 1.383 18 H HN 0.124 nan 8.280 nan 0.000 0.508 19 V N 0.784 120.653 119.914 -0.076 0.000 2.295 19 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 19 V C 2.767 178.796 176.094 -0.108 0.000 1.049 19 V CA 1.772 64.046 62.300 -0.044 0.000 1.024 19 V CB -1.327 30.642 31.823 0.242 0.000 0.648 19 V HN 0.702 nan 8.190 nan 0.000 0.447 20 A N -0.383 122.343 122.820 -0.158 0.000 1.902 20 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 20 A C 2.395 179.739 177.584 -0.401 0.000 1.181 20 A CA 2.591 54.303 52.037 -0.542 0.000 0.623 20 A CB -0.977 17.310 19.000 -1.188 0.000 0.818 20 A HN 0.514 nan 8.150 nan 0.000 0.443 21 T N -0.370 113.948 114.554 -0.394 0.000 2.737 21 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 21 T C 2.048 176.503 174.700 -0.409 0.000 1.038 21 T CA 1.908 63.749 62.100 -0.432 0.000 1.144 21 T CB -0.547 68.119 68.868 -0.336 0.000 0.866 21 T HN 0.553 nan 8.240 nan 0.000 0.434 22 T N 1.457 115.826 114.554 -0.309 0.000 2.708 22 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 22 T C 2.327 177.022 174.700 -0.009 0.000 1.037 22 T CA 1.532 63.527 62.100 -0.175 0.000 1.146 22 T CB -0.500 68.183 68.868 -0.308 0.000 0.865 22 T HN 0.347 nan 8.240 nan 0.000 0.435 23 S N -0.530 115.171 115.700 0.003 0.000 2.356 23 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 23 S C 1.771 176.520 174.600 0.248 0.000 1.032 23 S CA 1.292 59.579 58.200 0.145 0.000 1.005 23 S CB -0.561 62.768 63.200 0.214 0.000 0.867 23 S HN 0.613 nan 8.310 nan 0.000 0.449 24 W N 1.528 122.855 121.300 0.045 0.000 2.317 24 W HA -0.120 4.540 4.660 -0.000 0.000 0.318 24 W C 2.471 179.151 176.519 0.269 0.000 1.227 24 W CA 1.864 59.329 57.345 0.201 0.000 1.269 24 W CB -1.073 28.374 29.460 -0.022 0.000 1.155 24 W HN 0.578 nan 8.180 nan 0.000 0.484 25 H N -3.430 115.846 119.070 0.344 0.000 2.421 25 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 25 H C 1.883 177.330 175.328 0.197 0.000 1.087 25 H CA 1.451 57.637 56.048 0.231 0.000 1.330 25 H CB -0.123 29.732 29.762 0.154 0.000 1.388 25 H HN 0.184 nan 8.280 nan 0.000 0.526 26 H N 0.310 119.502 119.070 0.205 0.000 2.317 26 H HA -0.093 4.463 4.556 -0.000 0.000 0.304 26 H C 2.541 177.891 175.328 0.036 0.000 1.067 26 H CA 2.195 58.298 56.048 0.092 0.000 1.352 26 H CB -0.285 29.504 29.762 0.045 0.000 1.398 26 H HN 0.303 nan 8.280 nan 0.000 0.510 27 T N -2.081 112.409 114.554 -0.107 0.000 2.857 27 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 27 T C 1.442 175.930 174.700 -0.353 0.000 1.048 27 T CA 1.156 63.055 62.100 -0.334 0.000 1.139 27 T CB -0.690 67.966 68.868 -0.353 0.000 0.874 27 T HN 0.388 nan 8.240 nan 0.000 0.455 28 Y N 2.509 122.701 120.300 -0.181 0.000 2.461 28 Y HA 0.220 4.770 4.550 -0.000 0.000 0.277 28 Y C 2.631 178.487 175.900 -0.072 0.000 1.182 28 Y CA -0.268 57.736 58.100 -0.161 0.000 1.276 28 Y CB -0.355 37.999 38.460 -0.177 0.000 1.087 28 Y HN 0.473 nan 8.280 nan 0.000 0.519 29 Q N -0.333 119.495 119.800 0.047 0.000 2.248 29 Q HA -0.208 4.131 4.340 -0.000 0.000 0.208 29 Q C 0.353 176.359 176.000 0.009 0.000 0.984 29 Q CA 2.053 57.879 55.803 0.037 0.000 0.875 29 Q CB -0.085 28.658 28.738 0.007 0.000 0.910 29 Q HN 0.308 nan 8.270 nan 0.000 0.433 30 D N -0.247 120.139 120.400 -0.024 0.000 2.441 30 D HA 0.198 4.838 4.640 -0.000 0.000 0.210 30 D C 1.613 177.907 176.300 -0.011 0.000 1.102 30 D CA 0.091 54.078 54.000 -0.022 0.000 0.840 30 D CB 0.514 41.289 40.800 -0.042 0.000 0.990 30 D HN 0.259 nan 8.370 nan 0.000 0.505 31 L N 0.264 121.485 121.223 -0.003 0.000 2.298 31 L HA 0.304 4.644 4.340 -0.000 0.000 0.209 31 L C 0.981 177.879 176.870 0.047 0.000 1.084 31 L CA 0.474 55.323 54.840 0.015 0.000 0.816 31 L CB 0.671 42.717 42.059 -0.022 0.000 0.967 31 L HN -0.035 nan 8.230 nan 0.000 0.460 32 I N -1.472 119.130 120.570 0.053 0.000 2.722 32 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 32 I C -2.842 173.233 176.117 -0.069 0.000 1.267 32 I CA -2.010 59.260 61.300 -0.049 0.000 1.036 32 I CB 2.679 40.711 38.000 0.052 0.000 1.281 32 I HN -0.242 nan 8.210 nan 0.000 0.423 33 P HA 0.152 nan 4.420 nan 0.000 0.266 33 P C 0.372 177.643 177.300 -0.049 0.000 1.193 33 P CA 0.119 63.152 63.100 -0.111 0.000 0.770 33 P CB 0.839 32.452 31.700 -0.146 0.000 0.836 34 S N 1.263 116.955 115.700 -0.013 0.000 2.374 34 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 34 S C 1.262 175.859 174.600 -0.005 0.000 1.037 34 S CA 1.661 59.865 58.200 0.005 0.000 1.024 34 S CB -0.700 62.477 63.200 -0.039 0.000 0.861 34 S HN 0.576 nan 8.310 nan 0.000 0.456 35 D N 0.796 121.175 120.400 -0.034 0.000 2.178 35 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 35 D C 1.969 178.201 176.300 -0.115 0.000 0.974 35 D CA 0.612 54.583 54.000 -0.049 0.000 0.841 35 D CB -0.420 40.361 40.800 -0.032 0.000 0.953 35 D HN 0.236 nan 8.370 nan 0.000 0.478 36 V N 0.887 120.699 119.914 -0.169 0.000 2.358 36 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 36 V C 2.431 178.375 176.094 -0.250 0.000 1.047 36 V CA 1.490 63.569 62.300 -0.369 0.000 1.035 36 V CB -0.558 31.036 31.823 -0.382 0.000 0.658 36 V HN 0.181 nan 8.190 nan 0.000 0.452 37 Q N -0.235 119.566 119.800 0.002 0.000 2.096 37 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 37 Q C 2.037 178.063 176.000 0.043 0.000 0.982 37 Q CA 1.910 57.814 55.803 0.169 0.000 0.850 37 Q CB -0.265 28.699 28.738 0.376 0.000 0.901 37 Q HN 0.596 nan 8.270 nan 0.000 0.422 38 D N 0.313 120.740 120.400 0.045 0.000 2.183 38 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 38 D C 1.478 177.754 176.300 -0.040 0.000 0.969 38 D CA 0.741 54.762 54.000 0.035 0.000 0.842 38 D CB -0.237 40.600 40.800 0.062 0.000 0.957 38 D HN 0.187 nan 8.370 nan 0.000 0.484 39 D N -0.154 120.187 120.400 -0.099 0.000 2.084 39 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 39 D C 1.979 178.269 176.300 -0.017 0.000 0.990 39 D CA 0.575 54.515 54.000 -0.100 0.000 0.826 39 D CB -0.140 40.508 40.800 -0.253 0.000 0.971 39 D HN 0.137 nan 8.370 nan 0.000 0.453 40 F N 1.387 121.225 119.950 -0.187 0.000 2.095 40 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 40 F C 2.294 178.048 175.800 -0.076 0.000 1.104 40 F CA 1.170 59.146 58.000 -0.041 0.000 1.232 40 F CB -0.522 38.426 39.000 -0.087 0.000 0.987 40 F HN -0.071 nan 8.300 nan 0.000 0.475 41 L N 0.198 121.259 121.223 -0.269 0.000 2.083 41 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 41 L C 2.500 179.259 176.870 -0.185 0.000 1.083 41 L CA 1.585 56.237 54.840 -0.314 0.000 0.752 41 L CB -0.695 41.199 42.059 -0.275 0.000 0.899 41 L HN 0.080 nan 8.230 nan 0.000 0.433 42 K N -0.335 119.990 120.400 -0.125 0.000 2.057 42 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 42 K C 2.276 178.818 176.600 -0.096 0.000 1.049 42 K CA 1.271 57.506 56.287 -0.087 0.000 0.931 42 K CB -0.170 32.300 32.500 -0.049 0.000 0.714 42 K HN 0.199 nan 8.250 nan 0.000 0.440 43 R N -0.226 120.218 120.500 -0.092 0.000 2.075 43 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 43 R C 1.728 177.998 176.300 -0.049 0.000 1.126 43 R CA 1.458 57.531 56.100 -0.045 0.000 0.963 43 R CB -0.069 30.243 30.300 0.020 0.000 0.858 43 R HN 0.128 nan 8.270 nan 0.000 0.435 44 F N -1.193 118.477 119.950 -0.467 0.000 2.694 44 F HA 0.217 4.744 4.527 -0.000 0.000 0.292 44 F C 0.363 175.747 175.800 -0.693 0.000 1.121 44 F CA -0.022 57.631 58.000 -0.579 0.000 1.352 44 F CB 0.643 39.143 39.000 -0.834 0.000 1.107 44 F HN -0.052 nan 8.300 nan 0.000 0.597 45 Y N -0.148 119.937 120.300 -0.359 0.000 2.612 45 Y HA 0.192 4.742 4.550 0.000 0.000 0.250 45 Y C 0.393 176.118 175.900 -0.292 0.000 1.175 45 Y CA -0.973 56.919 58.100 -0.347 0.000 1.205 45 Y CB -0.771 37.493 38.460 -0.326 0.000 1.201 45 Y HN -0.002 nan 8.280 nan 0.000 0.532 46 N N -1.520 117.069 118.700 -0.184 0.000 2.415 46 N HA 0.005 4.745 4.740 -0.000 0.000 0.248 46 N C 0.920 176.273 175.510 -0.261 0.000 1.271 46 N CA -0.034 52.909 53.050 -0.178 0.000 0.913 46 N CB 0.865 39.264 38.487 -0.147 0.000 1.129 46 N HN -0.084 nan 8.380 nan 0.000 0.444 47 V N 0.348 120.101 119.914 -0.268 0.000 2.343 47 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 47 V C 2.299 178.026 176.094 -0.612 0.000 1.051 47 V CA 2.013 64.059 62.300 -0.424 0.000 1.036 47 V CB -1.082 30.532 31.823 -0.348 0.000 0.654 47 V HN 0.788 nan 8.190 nan 0.000 0.451 48 E N 0.060 120.031 120.200 -0.382 0.000 2.051 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 48 E C 2.314 178.771 176.600 -0.237 0.000 0.991 48 E CA 1.945 58.184 56.400 -0.270 0.000 0.799 48 E CB -0.387 29.232 29.700 -0.134 0.000 0.748 48 E HN 0.578 nan 8.360 nan 0.000 0.449 49 T N 0.530 114.933 114.554 -0.253 0.000 2.788 49 T HA -0.101 4.248 4.350 -0.000 0.000 0.268 49 T C 1.806 176.284 174.700 -0.369 0.000 1.044 49 T CA 0.936 62.872 62.100 -0.273 0.000 1.139 49 T CB -0.202 68.491 68.868 -0.293 0.000 0.867 49 T HN 0.095 nan 8.240 nan 0.000 0.454 50 L N -0.056 120.903 121.223 -0.440 0.000 2.083 50 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 50 L C 2.481 179.146 176.870 -0.343 0.000 1.083 50 L CA 1.496 56.049 54.840 -0.478 0.000 0.752 50 L CB -0.563 41.211 42.059 -0.476 0.000 0.899 50 L HN 0.466 nan 8.230 nan 0.000 0.433 51 H N -0.694 118.216 119.070 -0.266 0.000 2.352 51 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 51 H C 2.050 177.267 175.328 -0.185 0.000 1.097 51 H CA 1.259 57.181 56.048 -0.210 0.000 1.311 51 H CB 0.104 29.778 29.762 -0.146 0.000 1.377 51 H HN 0.367 nan 8.280 nan 0.000 0.504 52 N N 0.719 119.393 118.700 -0.044 0.000 2.120 52 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 52 N C 1.907 177.375 175.510 -0.070 0.000 1.024 52 N CA 0.961 53.979 53.050 -0.053 0.000 0.852 52 N CB -0.221 38.233 38.487 -0.055 0.000 1.003 52 N HN 0.364 nan 8.380 nan 0.000 0.424 53 R N 0.479 120.891 120.500 -0.147 0.000 2.073 53 R HA 0.063 4.402 4.340 -0.000 0.000 0.234 53 R C 2.279 178.565 176.300 -0.022 0.000 1.134 53 R CA 0.908 56.965 56.100 -0.071 0.000 0.952 53 R CB -0.339 29.860 30.300 -0.168 0.000 0.850 53 R HN 0.222 nan 8.270 nan 0.000 0.433 54 I N 0.303 120.673 120.570 -0.333 0.000 2.315 54 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 54 I C 2.023 178.106 176.117 -0.058 0.000 1.117 54 I CA 1.137 62.211 61.300 -0.377 0.000 1.404 54 I CB -0.113 37.573 38.000 -0.524 0.000 1.071 54 I HN 0.081 nan 8.210 nan 0.000 0.419 55 S N 0.490 116.160 115.700 -0.049 0.000 2.402 55 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 55 S C 2.119 176.739 174.600 0.033 0.000 1.021 55 S CA 1.199 59.396 58.200 -0.004 0.000 0.974 55 S CB -0.138 63.051 63.200 -0.019 0.000 0.800 55 S HN 0.543 nan 8.310 nan 0.000 0.484 56 A N 0.952 123.802 122.820 0.050 0.000 1.984 56 A HA 0.231 4.550 4.320 -0.000 0.000 0.214 56 A C 1.274 178.911 177.584 0.088 0.000 1.173 56 A CA 1.104 53.181 52.037 0.066 0.000 0.673 56 A CB -0.091 18.951 19.000 0.069 0.000 0.830 56 A HN 0.533 nan 8.150 nan 0.000 0.453 57 T N -4.238 110.396 114.554 0.134 0.000 2.868 57 T HA 0.575 4.925 4.350 -0.000 0.000 0.306 57 T C -3.510 171.263 174.700 0.122 0.000 1.224 57 T CA -2.001 60.166 62.100 0.111 0.000 1.012 57 T CB 1.710 70.646 68.868 0.112 0.000 1.221 57 T HN -0.140 nan 8.240 nan 0.000 0.499 58 P HA 0.447 nan 4.420 nan 0.000 0.271 58 P C -1.280 175.928 177.300 -0.155 0.000 1.233 58 P CA -0.099 62.688 63.100 -0.521 0.000 0.764 58 P CB -0.131 30.815 31.700 -1.257 0.000 0.825 59 F N 2.215 122.120 119.950 -0.076 0.000 2.495 59 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 59 F C 0.463 176.543 175.800 0.468 0.000 1.103 59 F CA -0.696 57.424 58.000 0.200 0.000 0.949 59 F CB 1.624 40.728 39.000 0.174 0.000 1.142 59 F HN 0.205 nan 8.300 nan 0.000 0.457 60 A N 2.354 125.610 122.820 0.726 0.000 2.340 60 A HA 0.870 5.190 4.320 -0.000 0.000 0.331 60 A C -1.036 176.850 177.584 0.505 0.000 1.140 60 A CA -0.698 51.739 52.037 0.666 0.000 0.801 60 A CB 1.250 20.688 19.000 0.730 0.000 1.234 60 A HN 0.789 nan 8.150 nan 0.000 0.469 61 V N 0.093 120.245 119.914 0.397 0.000 2.715 61 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 61 V C -0.575 175.679 176.094 0.267 0.000 1.054 61 V CA -0.933 61.564 62.300 0.328 0.000 0.928 61 V CB 1.341 33.327 31.823 0.272 0.000 1.007 61 V HN 1.013 nan 8.190 nan 0.000 0.437 62 L N 3.841 125.194 121.223 0.218 0.000 2.282 62 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 62 L C -0.080 176.897 176.870 0.178 0.000 1.033 62 L CA 0.133 55.086 54.840 0.189 0.000 0.807 62 L CB 1.128 43.243 42.059 0.094 0.000 1.209 62 L HN 1.034 nan 8.230 nan 0.000 0.423 63 E N 3.997 124.323 120.200 0.210 0.000 2.288 63 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 63 E C -1.433 175.281 176.600 0.190 0.000 0.885 63 E CA -0.979 55.531 56.400 0.184 0.000 0.767 63 E CB 2.074 31.884 29.700 0.184 0.000 1.220 63 E HN 0.621 nan 8.360 nan 0.000 0.427 64 Q N 1.261 121.147 119.800 0.144 0.000 2.352 64 Q HA 0.454 4.793 4.340 -0.000 0.000 0.270 64 Q C -1.238 174.819 176.000 0.094 0.000 1.006 64 Q CA 0.055 55.933 55.803 0.124 0.000 0.880 64 Q CB 1.875 30.682 28.738 0.114 0.000 1.392 64 Q HN 1.148 nan 8.270 nan 0.000 0.401 65 A N 3.352 126.223 122.820 0.084 0.000 2.822 65 A HA -0.201 4.119 4.320 -0.000 0.000 0.287 65 A C 0.368 177.992 177.584 0.066 0.000 1.479 65 A CA 1.414 53.491 52.037 0.065 0.000 0.779 65 A CB -1.804 17.226 19.000 0.050 0.000 1.022 65 A HN 1.061 nan 8.150 nan 0.000 0.532 66 D N -2.035 118.416 120.400 0.085 0.000 2.870 66 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 66 D C -0.036 176.302 176.300 0.063 0.000 1.147 66 D CA 2.257 56.301 54.000 0.074 0.000 0.757 66 D CB -0.915 39.916 40.800 0.052 0.000 1.091 66 D HN 1.200 nan 8.370 nan 0.000 0.429 67 K N -0.426 120.019 120.400 0.075 0.000 2.468 67 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 67 K C -0.725 175.930 176.600 0.092 0.000 0.932 67 K CA -0.853 55.474 56.287 0.067 0.000 0.794 67 K CB 1.828 34.361 32.500 0.055 0.000 1.241 67 K HN -0.139 nan 8.250 nan 0.000 0.428 68 V N 6.435 126.408 119.914 0.097 0.000 2.470 68 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 68 V C 1.016 177.190 176.094 0.133 0.000 1.040 68 V CA 0.147 62.522 62.300 0.126 0.000 1.008 68 V CB 0.529 32.429 31.823 0.128 0.000 0.990 68 V HN 0.765 nan 8.190 nan 0.000 0.477 69 I N 2.005 122.647 120.570 0.120 0.000 4.154 69 I HA 0.723 4.892 4.170 -0.000 0.000 0.334 69 I C 0.649 176.801 176.117 0.058 0.000 1.371 69 I CA 0.010 61.362 61.300 0.086 0.000 1.110 69 I CB 0.703 38.732 38.000 0.049 0.000 1.085 69 I HN 0.603 nan 8.210 nan 0.000 0.398 70 G N 1.644 110.505 108.800 0.101 0.000 2.579 70 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 70 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 70 G C -1.642 173.363 174.900 0.174 0.000 1.484 70 G CA -0.552 44.560 45.100 0.020 0.000 0.813 70 G HN 0.291 nan 8.290 nan 0.000 0.515 71 F N -1.102 118.815 119.950 -0.055 0.000 2.668 71 F HA 0.931 5.458 4.527 -0.000 0.000 0.309 71 F C -0.558 175.214 175.800 -0.047 0.000 1.117 71 F CA -1.289 56.748 58.000 0.061 0.000 0.951 71 F CB 1.541 40.681 39.000 0.233 0.000 1.323 71 F HN 1.197 nan 8.300 nan 0.000 0.451 72 A N 1.826 124.712 122.820 0.111 0.000 2.486 72 A HA 0.652 4.971 4.320 -0.000 0.000 0.300 72 A C -1.974 175.418 177.584 -0.318 0.000 1.048 72 A CA -0.793 51.145 52.037 -0.164 0.000 0.696 72 A CB 1.603 20.541 19.000 -0.102 0.000 1.278 72 A HN 1.029 nan 8.150 nan 0.000 0.405 73 N N 1.856 120.202 118.700 -0.591 0.000 2.442 73 N HA 0.621 5.361 4.740 -0.000 0.000 0.274 73 N C -1.749 173.395 175.510 -0.610 0.000 1.002 73 N CA -0.274 52.281 53.050 -0.824 0.000 0.910 73 N CB 0.739 38.616 38.487 -1.016 0.000 1.244 73 N HN 0.395 nan 8.380 nan 0.000 0.492 74 F N 3.771 123.644 119.950 -0.129 0.000 2.420 74 F HA 0.552 5.078 4.527 -0.000 0.000 0.342 74 F C 0.346 176.121 175.800 -0.041 0.000 1.113 74 F CA -0.625 57.363 58.000 -0.019 0.000 1.059 74 F CB 1.282 40.305 39.000 0.039 0.000 1.128 74 F HN 0.175 nan 8.300 nan 0.000 0.475 75 I N 2.327 123.009 120.570 0.186 0.000 2.466 75 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 75 I C -0.811 175.395 176.117 0.149 0.000 1.026 75 I CA -0.992 60.388 61.300 0.133 0.000 1.078 75 I CB 2.038 40.103 38.000 0.108 0.000 1.249 75 I HN 0.500 nan 8.210 nan 0.000 0.429 76 E N 5.268 125.542 120.200 0.122 0.000 2.344 76 E HA 0.183 4.533 4.350 -0.000 0.000 0.270 76 E C 0.411 177.069 176.600 0.097 0.000 1.021 76 E CA 0.019 56.487 56.400 0.114 0.000 0.887 76 E CB 1.153 30.910 29.700 0.095 0.000 0.997 76 E HN 0.515 nan 8.360 nan 0.000 0.429 77 L N 2.185 123.467 121.223 0.097 0.000 2.286 77 L HA 0.193 4.533 4.340 -0.000 0.000 0.203 77 L C 0.608 177.506 176.870 0.047 0.000 1.068 77 L CA 0.509 55.389 54.840 0.067 0.000 0.811 77 L CB 0.041 42.135 42.059 0.059 0.000 0.989 77 L HN 0.672 nan 8.230 nan 0.000 0.467 78 E N -1.406 118.828 120.200 0.057 0.000 2.427 78 E HA 0.120 4.469 4.350 -0.000 0.000 0.279 78 E C -1.112 175.521 176.600 0.056 0.000 1.120 78 E CA -0.943 55.483 56.400 0.044 0.000 0.869 78 E CB 0.880 30.596 29.700 0.027 0.000 1.393 78 E HN -0.163 nan 8.360 nan 0.000 0.443 79 K N 0.299 120.727 120.400 0.047 0.000 2.473 79 K HA 0.051 4.371 4.320 -0.000 0.000 0.277 79 K C 0.810 177.446 176.600 0.061 0.000 1.052 79 K CA 1.747 58.063 56.287 0.049 0.000 1.114 79 K CB -0.493 32.030 32.500 0.039 0.000 0.869 79 K HN 0.870 nan 8.250 nan 0.000 0.481 80 G N 3.412 112.251 108.800 0.065 0.000 2.168 80 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 80 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 80 G C -0.506 174.452 174.900 0.096 0.000 0.997 80 G CA 0.831 45.973 45.100 0.071 0.000 0.708 80 G HN 0.617 nan 8.290 nan 0.000 0.520 81 K N -0.357 120.116 120.400 0.121 0.000 2.469 81 K HA 0.704 5.024 4.320 -0.000 0.000 0.254 81 K C -0.255 176.461 176.600 0.193 0.000 0.939 81 K CA -0.174 56.227 56.287 0.190 0.000 0.812 81 K CB 2.347 34.995 32.500 0.246 0.000 1.301 81 K HN 0.521 nan 8.250 nan 0.000 0.433 82 S N 0.197 116.050 115.700 0.255 0.000 2.651 82 S HA 0.536 5.006 4.470 -0.000 0.000 0.279 82 S C -1.365 173.423 174.600 0.313 0.000 1.148 82 S CA -0.882 57.461 58.200 0.237 0.000 0.837 82 S CB 2.207 65.529 63.200 0.205 0.000 1.138 82 S HN 0.625 nan 8.310 nan 0.000 0.478 83 E N 0.092 120.450 120.200 0.263 0.000 2.234 83 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 83 E C -1.560 175.175 176.600 0.225 0.000 0.877 83 E CA -0.824 55.731 56.400 0.260 0.000 0.758 83 E CB 1.511 31.326 29.700 0.192 0.000 1.170 83 E HN 0.612 nan 8.360 nan 0.000 0.415 84 L N 5.106 126.450 121.223 0.202 0.000 2.401 84 L HA 0.403 4.743 4.340 -0.000 0.000 0.283 84 L C 0.642 177.538 176.870 0.044 0.000 1.151 84 L CA 0.512 55.404 54.840 0.086 0.000 0.942 84 L CB 0.097 42.205 42.059 0.081 0.000 1.283 84 L HN 0.800 nan 8.230 nan 0.000 0.442 85 A N 4.123 126.962 122.820 0.032 0.000 1.968 85 A HA 0.543 4.863 4.320 -0.000 0.000 0.217 85 A C 1.023 178.705 177.584 0.163 0.000 1.169 85 A CA 0.989 53.088 52.037 0.104 0.000 0.638 85 A CB -0.228 18.838 19.000 0.110 0.000 0.812 85 A HN 0.835 nan 8.150 nan 0.000 0.446 86 A N -1.814 121.058 122.820 0.086 0.000 2.547 86 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 86 A C -1.453 176.109 177.584 -0.037 0.000 1.056 86 A CA -0.320 51.831 52.037 0.190 0.000 0.688 86 A CB 0.860 20.214 19.000 0.590 0.000 1.282 86 A HN 0.834 nan 8.150 nan 0.000 0.400 87 F N 2.171 121.824 119.950 -0.495 0.000 2.787 87 F HA 0.678 5.205 4.527 -0.001 0.000 0.340 87 F C -2.108 173.184 175.800 -0.846 0.000 1.232 87 F CA -0.287 57.389 58.000 -0.540 0.000 1.051 87 F CB 1.193 40.033 39.000 -0.267 0.000 1.330 87 F HN 0.557 nan 8.300 nan 0.000 0.522 88 Y N 5.852 125.555 120.300 -0.996 0.000 2.504 88 Y HA 0.705 5.255 4.550 -0.001 0.000 0.344 88 Y C -1.071 174.421 175.900 -0.681 0.000 1.023 88 Y CA -1.036 56.652 58.100 -0.686 0.000 1.020 88 Y CB 2.166 40.305 38.460 -0.534 0.000 1.282 88 Y HN 0.403 nan 8.280 nan 0.000 0.454 89 L N 3.431 124.473 121.223 -0.302 0.000 2.342 89 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 89 L C -0.591 176.221 176.870 -0.097 0.000 1.008 89 L CA -1.080 53.623 54.840 -0.229 0.000 0.818 89 L CB 1.845 43.737 42.059 -0.277 0.000 1.296 89 L HN 0.482 nan 8.230 nan 0.000 0.427 90 L N 2.811 123.993 121.223 -0.067 0.000 2.485 90 L HA 0.033 4.372 4.340 -0.000 0.000 0.275 90 L C -1.330 175.490 176.870 -0.084 0.000 1.207 90 L CA -1.182 53.623 54.840 -0.059 0.000 0.855 90 L CB 0.368 42.407 42.059 -0.032 0.000 1.114 90 L HN 0.413 nan 8.230 nan 0.000 0.485 91 P HA -0.169 nan 4.420 nan 0.000 0.218 91 P C 0.776 178.000 177.300 -0.127 0.000 1.146 91 P CA 1.033 64.044 63.100 -0.148 0.000 0.813 91 P CB 0.250 31.741 31.700 -0.349 0.000 0.778 92 E N -1.054 119.085 120.200 -0.102 0.000 2.418 92 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 92 E C 1.416 177.978 176.600 -0.063 0.000 1.026 92 E CA 0.659 57.014 56.400 -0.074 0.000 0.862 92 E CB -0.521 29.150 29.700 -0.048 0.000 0.799 92 E HN 0.246 nan 8.360 nan 0.000 0.518 93 V N -2.244 117.625 119.914 -0.075 0.000 3.276 93 V HA 0.269 4.389 4.120 -0.000 0.000 0.319 93 V C 0.624 176.654 176.094 -0.106 0.000 1.427 93 V CA -0.030 62.222 62.300 -0.080 0.000 1.102 93 V CB -0.451 31.328 31.823 -0.073 0.000 1.020 93 V HN 0.087 nan 8.190 nan 0.000 0.456 94 T N -1.787 112.703 114.554 -0.107 0.000 2.788 94 T HA 0.367 4.717 4.350 -0.000 0.000 0.287 94 T C 0.426 175.075 174.700 -0.085 0.000 1.007 94 T CA 0.305 62.333 62.100 -0.119 0.000 1.005 94 T CB 1.061 69.858 68.868 -0.118 0.000 1.012 94 T HN 0.530 nan 8.240 nan 0.000 0.530 95 Q N -1.190 118.566 119.800 -0.073 0.000 2.494 95 Q HA -0.192 4.148 4.340 -0.000 0.000 0.266 95 Q C 0.430 176.411 176.000 -0.032 0.000 1.053 95 Q CA 0.938 56.720 55.803 -0.035 0.000 1.029 95 Q CB -1.696 27.022 28.738 -0.033 0.000 1.423 95 Q HN 0.869 nan 8.270 nan 0.000 0.516 96 R N -0.958 119.512 120.500 -0.050 0.000 2.572 96 R HA 0.317 4.657 4.340 -0.000 0.000 0.370 96 R C 1.228 177.487 176.300 -0.068 0.000 1.005 96 R CA 0.761 56.829 56.100 -0.054 0.000 1.146 96 R CB 0.731 30.988 30.300 -0.072 0.000 1.390 96 R HN 0.418 nan 8.270 nan 0.000 0.553 97 G N 0.483 109.256 108.800 -0.045 0.000 2.179 97 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 97 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 97 G C 0.717 175.554 174.900 -0.105 0.000 0.977 97 G CA 0.468 45.548 45.100 -0.032 0.000 0.641 97 G HN 0.277 nan 8.290 nan 0.000 0.533 98 L N 0.445 121.554 121.223 -0.191 0.000 2.179 98 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 98 L C 3.004 179.798 176.870 -0.126 0.000 1.096 98 L CA 1.354 56.006 54.840 -0.313 0.000 0.779 98 L CB -0.613 41.234 42.059 -0.354 0.000 0.922 98 L HN 0.313 nan 8.230 nan 0.000 0.443 99 G N -0.412 108.361 108.800 -0.045 0.000 2.402 99 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 99 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 99 G C 1.581 176.721 174.900 0.400 0.000 1.162 99 G CA 1.167 46.335 45.100 0.114 0.000 0.777 99 G HN 0.234 nan 8.290 nan 0.000 0.539 100 T N 1.115 115.871 114.554 0.337 0.000 2.720 100 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 100 T C 2.259 177.081 174.700 0.204 0.000 1.037 100 T CA 1.465 63.729 62.100 0.273 0.000 1.144 100 T CB -0.125 68.839 68.868 0.160 0.000 0.864 100 T HN 0.229 nan 8.240 nan 0.000 0.444 101 E N 0.835 121.116 120.200 0.133 0.000 2.077 101 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 101 E C 2.253 178.991 176.600 0.230 0.000 0.989 101 E CA 0.630 57.124 56.400 0.157 0.000 0.800 101 E CB -0.616 29.137 29.700 0.090 0.000 0.746 101 E HN 0.307 nan 8.360 nan 0.000 0.452 102 L N 0.986 122.354 121.223 0.241 0.000 2.012 102 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 102 L C 2.314 179.486 176.870 0.504 0.000 1.073 102 L CA 1.329 56.372 54.840 0.338 0.000 0.748 102 L CB -0.742 41.463 42.059 0.244 0.000 0.891 102 L HN 0.105 nan 8.230 nan 0.000 0.431 103 L N -0.367 121.188 121.223 0.552 0.000 1.976 103 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 103 L C 2.439 179.514 176.870 0.341 0.000 1.071 103 L CA 1.933 57.081 54.840 0.512 0.000 0.746 103 L CB -0.725 41.518 42.059 0.308 0.000 0.890 103 L HN 0.389 nan 8.230 nan 0.000 0.432 104 E N -1.210 119.121 120.200 0.219 0.000 2.047 104 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 104 E C 2.109 178.763 176.600 0.090 0.000 0.987 104 E CA 1.451 57.917 56.400 0.110 0.000 0.799 104 E CB -0.131 29.616 29.700 0.077 0.000 0.752 104 E HN 0.381 nan 8.360 nan 0.000 0.449 105 V N 1.216 121.217 119.914 0.144 0.000 2.427 105 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 105 V C 1.539 177.688 176.094 0.093 0.000 1.051 105 V CA 1.226 63.594 62.300 0.113 0.000 1.048 105 V CB -0.904 31.018 31.823 0.164 0.000 0.666 105 V HN 0.245 nan 8.190 nan 0.000 0.456 109 L N 0.596 121.698 121.223 -0.202 0.000 2.083 109 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 109 L C 1.364 178.037 176.870 -0.329 0.000 1.083 109 L CA 1.728 56.369 54.840 -0.332 0.000 0.752 109 L CB -0.311 41.402 42.059 -0.576 0.000 0.899 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 F N -1.943 118.044 119.950 0.061 0.000 2.641 110 F HA 0.199 4.726 4.527 -0.000 0.000 0.302 110 F C 0.686 176.589 175.800 0.172 0.000 1.098 110 F CA -0.709 57.354 58.000 0.104 0.000 1.318 110 F CB -0.673 38.343 39.000 0.027 0.000 1.035 110 F HN 0.072 nan 8.300 nan 0.000 0.551 111 H N -0.635 118.455 119.070 0.033 0.000 2.604 111 H HA -0.133 4.423 4.556 -0.000 0.000 0.321 111 H C 0.043 175.381 175.328 0.016 0.000 1.132 111 H CA -0.158 55.898 56.048 0.014 0.000 1.129 111 H CB -1.447 28.335 29.762 0.034 0.000 1.526 111 H HN -0.039 nan 8.280 nan 0.000 0.415 112 V N 2.823 122.762 119.914 0.042 0.000 2.529 112 V HA 0.066 4.186 4.120 -0.000 0.000 0.292 112 V C -1.044 175.066 176.094 0.026 0.000 1.028 112 V CA -0.758 61.550 62.300 0.013 0.000 1.074 112 V CB 0.878 32.617 31.823 -0.140 0.000 0.958 112 V HN 0.268 nan 8.190 nan 0.000 0.481 113 P HA 0.411 nan 4.420 nan 0.000 0.277 113 P C -0.893 176.427 177.300 0.033 0.000 1.240 113 P CA -0.413 62.717 63.100 0.050 0.000 0.798 113 P CB 0.962 32.705 31.700 0.072 0.000 0.979 114 L N 3.464 124.688 121.223 0.002 0.000 2.334 114 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 114 L C -1.841 175.022 176.870 -0.012 0.000 1.014 114 L CA -2.188 52.628 54.840 -0.040 0.000 0.815 114 L CB 1.937 43.945 42.059 -0.085 0.000 1.268 114 L HN 0.282 nan 8.230 nan 0.000 0.428 118 V N 2.832 122.906 119.914 0.268 0.000 2.808 118 V HA 0.604 4.723 4.120 -0.000 0.000 0.308 118 V C -1.577 174.539 176.094 0.037 0.000 1.099 118 V CA -0.533 61.781 62.300 0.022 0.000 0.920 118 V CB 2.132 33.711 31.823 -0.406 0.000 1.014 118 V HN 0.707 nan 8.190 nan 0.000 0.425 119 N N 4.064 122.777 118.700 0.022 0.000 2.438 119 N HA 0.651 5.391 4.740 -0.000 0.000 0.282 119 N C -0.959 174.519 175.510 -0.054 0.000 1.037 119 N CA -0.141 52.921 53.050 0.019 0.000 0.942 119 N CB 1.904 40.443 38.487 0.086 0.000 1.136 119 N HN 0.490 nan 8.380 nan 0.000 0.481 120 V N 1.884 121.769 119.914 -0.047 0.000 2.588 120 V HA 0.205 4.325 4.120 -0.000 0.000 0.304 120 V C 0.058 176.105 176.094 -0.079 0.000 1.042 120 V CA -1.065 61.208 62.300 -0.045 0.000 0.877 120 V CB 1.987 33.840 31.823 0.050 0.000 0.996 120 V HN 0.594 nan 8.190 nan 0.000 0.425 121 E N 4.705 124.827 120.200 -0.130 0.000 2.366 121 E HA 0.017 4.366 4.350 -0.000 0.000 0.266 121 E C 0.579 177.096 176.600 -0.139 0.000 1.015 121 E CA -0.213 56.087 56.400 -0.167 0.000 0.906 121 E CB 1.140 30.687 29.700 -0.255 0.000 0.979 121 E HN 0.690 nan 8.360 nan 0.000 0.443 122 K N 2.809 123.137 120.400 -0.119 0.000 2.211 122 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 122 K C 1.605 178.155 176.600 -0.083 0.000 1.047 122 K CA 1.383 57.620 56.287 -0.082 0.000 0.935 122 K CB -0.389 32.056 32.500 -0.092 0.000 0.728 122 K HN 0.684 nan 8.250 nan 0.000 0.452 123 G N 0.620 109.347 108.800 -0.121 0.000 2.572 123 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 123 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 123 G C 0.635 175.432 174.900 -0.171 0.000 1.133 123 G CA -0.148 44.873 45.100 -0.132 0.000 0.791 123 G HN 0.207 nan 8.290 nan 0.000 0.538 124 N N 1.286 119.863 118.700 -0.205 0.000 2.807 124 N HA 0.096 4.836 4.740 -0.000 0.000 0.259 124 N C 1.188 176.625 175.510 -0.122 0.000 1.149 124 N CA -0.108 52.810 53.050 -0.221 0.000 1.042 124 N CB 0.261 38.570 38.487 -0.295 0.000 1.367 124 N HN 0.364 nan 8.380 nan 0.000 0.516 125 E N 0.582 120.722 120.200 -0.101 0.000 2.110 125 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 125 E C 0.911 177.496 176.600 -0.026 0.000 0.988 125 E CA 1.305 57.676 56.400 -0.048 0.000 0.804 125 E CB 0.185 29.852 29.700 -0.056 0.000 0.745 125 E HN 0.541 nan 8.360 nan 0.000 0.458 126 T N 1.004 115.519 114.554 -0.066 0.000 2.708 126 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 126 T C 2.015 176.695 174.700 -0.034 0.000 1.037 126 T CA 1.337 63.406 62.100 -0.052 0.000 1.146 126 T CB -0.191 68.627 68.868 -0.084 0.000 0.865 126 T HN 0.257 nan 8.240 nan 0.000 0.435 127 A N 1.533 124.304 122.820 -0.081 0.000 1.898 127 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 127 A C 2.260 179.828 177.584 -0.025 0.000 1.181 127 A CA 0.991 52.972 52.037 -0.093 0.000 0.620 127 A CB -0.643 18.327 19.000 -0.050 0.000 0.819 127 A HN 0.394 nan 8.150 nan 0.000 0.442 128 I N -0.444 120.137 120.570 0.017 0.000 2.163 128 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 128 I C 2.373 178.465 176.117 -0.041 0.000 1.085 128 I CA 2.338 63.647 61.300 0.016 0.000 1.347 128 I CB -1.607 36.447 38.000 0.090 0.000 1.044 128 I HN 0.592 nan 8.210 nan 0.000 0.408 129 H N 0.595 119.623 119.070 -0.069 0.000 2.352 129 H HA -0.267 4.289 4.556 0.000 0.000 0.299 129 H C 2.123 177.385 175.328 -0.108 0.000 1.097 129 H CA 2.171 58.177 56.048 -0.069 0.000 1.311 129 H CB -0.348 29.389 29.762 -0.042 0.000 1.377 129 H HN 0.224 nan 8.280 nan 0.000 0.504 130 F N -0.041 119.768 119.950 -0.236 0.000 2.075 130 F HA -0.246 4.281 4.527 -0.001 0.000 0.297 130 F C 1.633 177.111 175.800 -0.536 0.000 1.113 130 F CA 1.504 59.263 58.000 -0.400 0.000 1.218 130 F CB -0.826 37.860 39.000 -0.523 0.000 0.984 130 F HN 0.168 nan 8.300 nan 0.000 0.472 131 Y N 0.966 120.924 120.300 -0.571 0.000 2.181 131 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 131 Y C 2.465 178.013 175.900 -0.586 0.000 1.146 131 Y CA 1.804 59.350 58.100 -0.923 0.000 1.164 131 Y CB -0.950 36.729 38.460 -1.303 0.000 0.982 131 Y HN 0.039 nan 8.280 nan 0.000 0.515 132 K N -0.223 119.952 120.400 -0.374 0.000 2.063 132 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 132 K C 2.370 178.831 176.600 -0.233 0.000 1.048 132 K CA 1.240 57.395 56.287 -0.221 0.000 0.928 132 K CB -0.444 31.959 32.500 -0.162 0.000 0.713 132 K HN 0.284 nan 8.250 nan 0.000 0.442 133 A N 1.627 124.220 122.820 -0.378 0.000 1.972 133 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 133 A C 1.649 179.071 177.584 -0.270 0.000 1.169 133 A CA 1.384 53.219 52.037 -0.336 0.000 0.635 133 A CB -0.112 18.662 19.000 -0.377 0.000 0.810 133 A HN 0.071 nan 8.150 nan 0.000 0.446 134 K N -1.177 119.013 120.400 -0.350 0.000 2.487 134 K HA 0.141 4.461 4.320 -0.000 0.000 0.192 134 K C 1.099 177.643 176.600 -0.093 0.000 1.027 134 K CA 0.746 56.882 56.287 -0.251 0.000 1.054 134 K CB -0.228 32.057 32.500 -0.359 0.000 0.824 134 K HN 0.825 nan 8.250 nan 0.000 0.510 135 G N 1.157 109.941 108.800 -0.027 0.000 2.144 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 135 G C -0.110 174.803 174.900 0.021 0.000 0.988 135 G CA -0.520 44.606 45.100 0.043 0.000 0.659 135 G HN 0.159 nan 8.290 nan 0.000 0.522 136 F N 0.124 119.993 119.950 -0.134 0.000 2.459 136 F HA 0.553 5.080 4.527 -0.000 0.000 0.346 136 F C 0.888 176.743 175.800 0.092 0.000 1.128 136 F CA -0.227 57.722 58.000 -0.086 0.000 1.268 136 F CB 1.479 40.329 39.000 -0.251 0.000 1.161 136 F HN -0.007 nan 8.300 nan 0.000 0.583 137 V N 2.723 122.856 119.914 0.365 0.000 2.656 137 V HA 0.253 4.373 4.120 -0.000 0.000 0.307 137 V C -0.301 175.968 176.094 0.292 0.000 1.051 137 V CA -1.220 61.269 62.300 0.315 0.000 0.893 137 V CB 1.696 33.589 31.823 0.117 0.000 0.999 137 V HN 0.697 nan 8.190 nan 0.000 0.426 138 Q N 1.860 121.711 119.800 0.086 0.000 2.330 138 Q HA 0.198 4.538 4.340 -0.000 0.000 0.279 138 Q C 0.595 176.526 176.000 -0.115 0.000 1.024 138 Q CA 0.385 56.005 55.803 -0.305 0.000 0.900 138 Q CB 1.381 29.879 28.738 -0.400 0.000 1.221 138 Q HN 0.827 nan 8.270 nan 0.000 0.396 139 V N -0.279 119.576 119.914 -0.098 0.000 3.151 139 V HA 0.432 4.552 4.120 -0.000 0.000 0.241 139 V C 0.094 176.194 176.094 0.011 0.000 1.173 139 V CA 0.203 62.519 62.300 0.028 0.000 1.154 139 V CB 0.916 32.852 31.823 0.187 0.000 0.898 139 V HN 0.615 nan 8.190 nan 0.000 0.473 140 E N 0.060 120.242 120.200 -0.031 0.000 2.430 140 E HA 0.619 4.968 4.350 -0.000 0.000 0.279 140 E C -1.553 174.996 176.600 -0.085 0.000 1.003 140 E CA -0.329 56.085 56.400 0.023 0.000 0.801 140 E CB 2.808 32.609 29.700 0.168 0.000 1.313 140 E HN 0.576 nan 8.360 nan 0.000 0.459 141 E N 1.452 121.633 120.200 -0.031 0.000 2.343 141 E HA 0.578 4.928 4.350 -0.000 0.000 0.278 141 E C -1.505 175.081 176.600 -0.024 0.000 0.910 141 E CA -0.552 55.732 56.400 -0.194 0.000 0.757 141 E CB 1.206 30.808 29.700 -0.164 0.000 1.218 141 E HN 0.338 nan 8.360 nan 0.000 0.435 142 F N -0.959 118.968 119.950 -0.039 0.000 2.741 142 F HA 0.474 5.001 4.527 0.000 0.000 0.311 142 F C -1.191 174.605 175.800 -0.007 0.000 1.149 142 F CA -1.019 56.969 58.000 -0.020 0.000 0.930 142 F CB 1.254 40.244 39.000 -0.017 0.000 1.312 142 F HN 0.090 nan 8.300 nan 0.000 0.450 143 T N 1.276 115.986 114.554 0.260 0.000 2.733 143 T HA 0.336 4.685 4.350 -0.000 0.000 0.294 143 T C -0.566 174.303 174.700 0.282 0.000 0.956 143 T CA -0.550 61.664 62.100 0.191 0.000 0.987 143 T CB 0.704 69.645 68.868 0.121 0.000 0.920 143 T HN 0.550 nan 8.240 nan 0.000 0.470 144 E N 2.260 122.632 120.200 0.286 0.000 2.331 144 E HA 0.147 4.497 4.350 -0.000 0.000 0.272 144 E C -0.359 176.378 176.600 0.228 0.000 1.036 144 E CA -0.717 55.846 56.400 0.271 0.000 0.864 144 E CB 0.811 30.672 29.700 0.268 0.000 1.035 144 E HN 0.469 nan 8.360 nan 0.000 0.408 145 D N 2.734 123.248 120.400 0.189 0.000 2.339 145 D HA 0.056 4.696 4.640 -0.000 0.000 0.241 145 D C -1.572 174.893 176.300 0.274 0.000 1.183 145 D CA -0.285 53.826 54.000 0.186 0.000 0.859 145 D CB 0.036 40.894 40.800 0.097 0.000 1.067 145 D HN 0.199 nan 8.370 nan 0.000 0.484 146 F N 5.580 125.633 119.950 0.172 0.000 2.430 146 F HA 0.260 4.787 4.527 -0.000 0.000 0.362 146 F C -0.637 175.407 175.800 0.406 0.000 1.103 146 F CA -0.833 57.300 58.000 0.221 0.000 1.045 146 F CB 0.029 39.175 39.000 0.244 0.000 1.276 146 F HN 0.376 nan 8.300 nan 0.000 0.444 147 Y N 3.569 123.768 120.300 -0.169 0.000 3.825 147 Y HA -0.204 4.346 4.550 -0.000 0.000 0.221 147 Y C 1.529 177.455 175.900 0.045 0.000 1.195 147 Y CA 1.129 59.172 58.100 -0.095 0.000 1.699 147 Y CB -1.334 37.023 38.460 -0.172 0.000 1.531 147 Y HN 1.042 nan 8.280 nan 0.000 0.640 148 G N -2.851 106.016 108.800 0.112 0.000 2.176 148 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.253 148 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.253 148 G C -0.098 174.752 174.900 -0.084 0.000 0.979 148 G CA 0.067 45.156 45.100 -0.018 0.000 0.641 148 G HN 0.482 nan 8.290 nan 0.000 0.530 149 Y N 1.732 122.125 120.300 0.155 0.000 2.352 149 Y HA 0.540 5.089 4.550 -0.000 0.000 0.326 149 Y C -1.772 174.240 175.900 0.187 0.000 1.166 149 Y CA -2.196 56.005 58.100 0.170 0.000 1.182 149 Y CB 1.578 40.165 38.460 0.213 0.000 1.216 149 Y HN -0.033 nan 8.280 nan 0.000 0.474 150 P HA 0.153 nan 4.420 nan 0.000 0.281 150 P C -1.160 176.272 177.300 0.219 0.000 1.252 150 P CA -0.184 63.041 63.100 0.210 0.000 0.778 150 P CB 1.416 33.202 31.700 0.142 0.000 0.895 151 L N 3.392 124.727 121.223 0.186 0.000 2.372 151 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 151 L C -0.034 176.864 176.870 0.047 0.000 0.989 151 L CA -0.393 54.517 54.840 0.116 0.000 0.841 151 L CB 1.240 43.359 42.059 0.100 0.000 1.225 151 L HN 0.263 nan 8.230 nan 0.000 0.414 152 E N 3.047 123.245 120.200 -0.003 0.000 2.316 152 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 152 E C -0.720 175.783 176.600 -0.163 0.000 1.029 152 E CA -0.062 56.296 56.400 -0.070 0.000 0.871 152 E CB 0.872 30.537 29.700 -0.058 0.000 1.022 152 E HN 0.534 nan 8.360 nan 0.000 0.418 153 T N 3.608 117.966 114.554 -0.326 0.000 2.886 153 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 153 T C -0.471 173.873 174.700 -0.593 0.000 1.012 153 T CA -0.696 61.123 62.100 -0.468 0.000 0.982 153 T CB 0.849 69.331 68.868 -0.642 0.000 1.018 153 T HN 0.226 nan 8.240 nan 0.000 0.451 154 I N 2.613 122.946 120.570 -0.394 0.000 2.404 154 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 154 I C 0.277 176.157 176.117 -0.394 0.000 0.992 154 I CA -0.838 60.197 61.300 -0.442 0.000 1.149 154 I CB 1.663 39.414 38.000 -0.415 0.000 1.315 154 I HN 0.510 nan 8.210 nan 0.000 0.446 155 R N 5.392 125.667 120.500 -0.376 0.000 2.294 155 R HA 0.631 4.971 4.340 -0.000 0.000 0.319 155 R C -1.614 174.585 176.300 -0.169 0.000 0.984 155 R CA -0.248 55.793 56.100 -0.099 0.000 0.861 155 R CB 0.983 31.355 30.300 0.121 0.000 1.104 155 R HN 0.330 nan 8.270 nan 0.000 0.451 156 F N 2.600 122.584 119.950 0.058 0.000 2.556 156 F HA 0.439 4.966 4.527 -0.000 0.000 0.327 156 F C 0.389 176.249 175.800 0.100 0.000 1.059 156 F CA -0.728 57.322 58.000 0.083 0.000 0.953 156 F CB 1.707 40.744 39.000 0.062 0.000 1.227 156 F HN 0.561 nan 8.300 nan 0.000 0.478 157 N N 1.139 119.930 118.700 0.151 0.000 2.312 157 N HA 0.602 5.342 4.740 -0.000 0.000 0.296 157 N C -2.260 173.038 175.510 -0.353 0.000 1.193 157 N CA -0.591 52.279 53.050 -0.301 0.000 0.773 157 N CB 2.536 40.451 38.487 -0.954 0.000 1.435 157 N HN 0.630 nan 8.380 nan 0.000 0.484 158 L N 1.132 121.944 121.223 -0.685 0.000 2.362 158 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 158 L C -0.618 175.949 176.870 -0.507 0.000 0.998 158 L CA -0.226 54.101 54.840 -0.854 0.000 0.820 158 L CB 1.276 42.396 42.059 -1.566 0.000 1.270 158 L HN 0.828 nan 8.230 nan 0.000 0.415 159 N N 2.314 120.826 118.700 -0.313 0.000 2.387 159 N HA 0.200 4.940 4.740 -0.000 0.000 0.259 159 N C -1.123 174.360 175.510 -0.045 0.000 1.369 159 N CA -0.181 52.767 53.050 -0.170 0.000 0.867 159 N CB 0.168 38.586 38.487 -0.116 0.000 1.341 159 N HN 0.842 nan 8.380 nan 0.000 0.495 160 H N 0.000 118.954 119.070 -0.193 0.000 2.539 160 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 160 H CA 0.000 55.964 56.048 -0.140 0.000 1.023 160 H CB 0.000 29.690 29.762 -0.120 0.000 1.292 160 H HN 0.000 nan 8.280 nan 0.000 0.496