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 2eug_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPHFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APHPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQHG ETPIDWMPVL PAESE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.791 176.870 -0.132 0.000 1.165 5 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 5 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 6 T N -0.720 113.769 114.554 -0.107 0.000 2.927 6 T HA 0.464 4.812 4.350 -0.004 0.000 0.286 6 T C 0.837 175.492 174.700 -0.075 0.000 1.040 6 T CA -0.236 61.808 62.100 -0.093 0.000 1.010 6 T CB 0.857 69.752 68.868 0.045 0.000 1.177 6 T HN 0.647 nan 8.240 nan 0.000 0.546 7 W N -0.474 120.863 121.300 0.063 0.000 2.335 7 W HA -0.089 4.570 4.660 -0.002 0.000 0.311 7 W C 2.685 179.198 176.519 -0.010 0.000 1.213 7 W CA 1.485 58.860 57.345 0.051 0.000 1.274 7 W CB -0.482 29.056 29.460 0.130 0.000 1.148 7 W HN 0.938 nan 8.180 nan 0.000 0.498 8 H N 0.576 119.757 119.070 0.185 0.000 2.353 8 H HA -0.170 4.384 4.556 -0.004 0.000 0.300 8 H C 1.737 177.072 175.328 0.012 0.000 1.090 8 H CA 2.319 58.401 56.048 0.057 0.000 1.327 8 H CB -0.515 29.264 29.762 0.029 0.000 1.383 8 H HN -0.097 nan 8.280 nan 0.000 0.508 9 D N -0.353 120.030 120.400 -0.029 0.000 2.127 9 D HA -0.179 4.459 4.640 -0.004 0.000 0.190 9 D C 2.305 178.503 176.300 -0.171 0.000 1.000 9 D CA 2.389 56.322 54.000 -0.112 0.000 0.839 9 D CB -0.621 40.133 40.800 -0.076 0.000 0.955 9 D HN 0.465 nan 8.370 nan 0.000 0.446 10 V N -1.705 118.125 119.914 -0.141 0.000 3.129 10 V HA 0.076 4.194 4.120 -0.004 0.000 0.259 10 V C 2.011 178.060 176.094 -0.075 0.000 1.116 10 V CA 0.759 62.974 62.300 -0.141 0.000 1.127 10 V CB -0.444 31.252 31.823 -0.212 0.000 0.742 10 V HN 0.082 nan 8.190 nan 0.000 0.474 11 L N 0.198 121.370 121.223 -0.084 0.000 2.640 11 L HA 0.475 4.812 4.340 -0.004 0.000 0.230 11 L C 2.644 179.368 176.870 -0.242 0.000 1.123 11 L CA 0.626 55.404 54.840 -0.104 0.000 0.900 11 L CB -0.207 41.829 42.059 -0.039 0.000 1.146 11 L HN 0.299 nan 8.230 nan 0.000 0.484 12 A N 1.144 123.724 122.820 -0.399 0.000 1.892 12 A HA -0.287 4.031 4.320 -0.004 0.000 0.218 12 A C 2.220 179.666 177.584 -0.229 0.000 1.188 12 A CA 2.322 54.093 52.037 -0.444 0.000 0.631 12 A CB -0.383 18.280 19.000 -0.561 0.000 0.822 12 A HN 0.575 nan 8.150 nan 0.000 0.447 13 E N -0.174 119.927 120.200 -0.164 0.000 2.107 13 E HA -0.232 4.116 4.350 -0.004 0.000 0.191 13 E C 1.853 178.386 176.600 -0.112 0.000 0.982 13 E CA 1.431 57.768 56.400 -0.106 0.000 0.809 13 E CB -0.270 29.392 29.700 -0.063 0.000 0.756 13 E HN 0.594 nan 8.360 nan 0.000 0.459 14 E N 1.336 121.467 120.200 -0.115 0.000 2.118 14 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 14 E C 1.598 178.021 176.600 -0.296 0.000 0.992 14 E CA 1.623 57.958 56.400 -0.109 0.000 0.804 14 E CB -0.062 29.627 29.700 -0.018 0.000 0.741 14 E HN 0.248 nan 8.360 nan 0.000 0.458 15 K N -0.398 119.738 120.400 -0.439 0.000 2.555 15 K HA -0.010 4.308 4.320 -0.004 0.000 0.193 15 K C 1.088 177.565 176.600 -0.204 0.000 1.032 15 K CA 0.475 56.339 56.287 -0.705 0.000 1.004 15 K CB 0.218 32.342 32.500 -0.627 0.000 0.804 15 K HN 0.189 nan 8.250 nan 0.000 0.496 16 Q N 0.274 119.989 119.800 -0.141 0.000 2.219 16 Q HA 0.083 4.421 4.340 -0.004 0.000 0.209 16 Q C -0.253 175.704 176.000 -0.072 0.000 0.854 16 Q CA 0.245 56.013 55.803 -0.059 0.000 0.960 16 Q CB 0.842 29.549 28.738 -0.050 0.000 1.116 16 Q HN 0.231 nan 8.270 nan 0.000 0.500 17 Q N 0.823 120.540 119.800 -0.139 0.000 2.288 17 Q HA 0.152 4.490 4.340 -0.004 0.000 0.254 17 Q C -1.678 174.192 176.000 -0.216 0.000 0.932 17 Q CA -1.797 53.874 55.803 -0.221 0.000 0.902 17 Q CB 0.804 29.285 28.738 -0.429 0.000 1.203 17 Q HN -0.076 nan 8.270 nan 0.000 0.415 18 P HA -0.261 nan 4.420 nan 0.000 0.217 18 P C 1.237 178.493 177.300 -0.073 0.000 1.158 18 P CA 1.845 64.900 63.100 -0.075 0.000 0.887 18 P CB -0.112 31.573 31.700 -0.025 0.000 0.792 19 H N -2.281 116.803 119.070 0.023 0.000 2.387 19 H HA -0.158 4.396 4.556 -0.004 0.000 0.299 19 H C 2.075 177.386 175.328 -0.028 0.000 1.099 19 H CA 1.173 57.220 56.048 -0.002 0.000 1.315 19 H CB -1.309 28.475 29.762 0.037 0.000 1.380 19 H HN 0.148 nan 8.280 nan 0.000 0.513 20 F N 1.946 121.699 119.950 -0.329 0.000 2.074 20 F HA -0.004 4.521 4.527 -0.002 0.000 0.293 20 F C 2.580 178.226 175.800 -0.257 0.000 1.116 20 F CA 0.856 58.719 58.000 -0.229 0.000 1.212 20 F CB -0.533 38.315 39.000 -0.254 0.000 0.998 20 F HN 0.006 nan 8.300 nan 0.000 0.471 21 L N 0.477 121.635 121.223 -0.108 0.000 2.127 21 L HA -0.283 4.055 4.340 -0.004 0.000 0.211 21 L C 2.331 179.043 176.870 -0.263 0.000 1.089 21 L CA 1.806 56.532 54.840 -0.190 0.000 0.757 21 L CB -0.892 41.136 42.059 -0.051 0.000 0.899 21 L HN 0.405 nan 8.230 nan 0.000 0.434 22 N N -0.852 117.716 118.700 -0.220 0.000 2.354 22 N HA -0.142 4.596 4.740 -0.004 0.000 0.179 22 N C 1.624 176.955 175.510 -0.297 0.000 1.021 22 N CA 1.299 54.229 53.050 -0.200 0.000 0.887 22 N CB 0.232 38.643 38.487 -0.126 0.000 0.974 22 N HN 0.219 nan 8.380 nan 0.000 0.437 23 T N 1.651 115.946 114.554 -0.431 0.000 2.684 23 T HA -0.075 4.273 4.350 -0.004 0.000 0.267 23 T C 1.959 176.283 174.700 -0.626 0.000 1.036 23 T CA 0.810 62.524 62.100 -0.644 0.000 1.148 23 T CB -0.157 68.115 68.868 -0.994 0.000 0.863 23 T HN 0.186 nan 8.240 nan 0.000 0.436 24 L N 0.786 121.635 121.223 -0.623 0.000 2.083 24 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 24 L C 2.833 179.559 176.870 -0.240 0.000 1.083 24 L CA 1.367 55.966 54.840 -0.401 0.000 0.752 24 L CB -0.546 41.279 42.059 -0.390 0.000 0.899 24 L HN 0.407 nan 8.230 nan 0.000 0.433 25 Q N -1.172 118.491 119.800 -0.228 0.000 2.167 25 Q HA -0.147 4.190 4.340 -0.004 0.000 0.202 25 Q C 2.054 177.966 176.000 -0.147 0.000 0.970 25 Q CA 1.756 57.469 55.803 -0.151 0.000 0.855 25 Q CB -0.370 28.292 28.738 -0.127 0.000 0.911 25 Q HN 0.393 nan 8.270 nan 0.000 0.438 26 T N 0.814 115.249 114.554 -0.199 0.000 2.777 26 T HA -0.097 4.250 4.350 -0.004 0.000 0.266 26 T C 2.064 176.655 174.700 -0.183 0.000 1.040 26 T CA 1.148 63.132 62.100 -0.194 0.000 1.141 26 T CB -0.141 68.576 68.868 -0.252 0.000 0.868 26 T HN 0.058 nan 8.240 nan 0.000 0.444 27 V N 1.709 121.505 119.914 -0.197 0.000 2.295 27 V HA -0.157 3.961 4.120 -0.004 0.000 0.246 27 V C 2.883 178.959 176.094 -0.031 0.000 1.049 27 V CA 1.699 63.946 62.300 -0.089 0.000 1.024 27 V CB -1.185 30.636 31.823 -0.003 0.000 0.648 27 V HN 0.514 nan 8.190 nan 0.000 0.447 28 A N -0.543 122.249 122.820 -0.047 0.000 1.940 28 A HA -0.250 4.068 4.320 -0.004 0.000 0.219 28 A C 2.566 180.133 177.584 -0.028 0.000 1.176 28 A CA 2.276 54.297 52.037 -0.026 0.000 0.631 28 A CB -0.761 18.219 19.000 -0.034 0.000 0.814 28 A HN 0.510 nan 8.150 nan 0.000 0.446 29 S N -0.436 115.237 115.700 -0.045 0.000 2.348 29 S HA -0.198 4.270 4.470 -0.004 0.000 0.221 29 S C 1.938 176.524 174.600 -0.023 0.000 1.033 29 S CA 1.572 59.750 58.200 -0.037 0.000 1.010 29 S CB -0.449 62.721 63.200 -0.050 0.000 0.891 29 S HN 0.614 nan 8.310 nan 0.000 0.442 30 E N 0.857 121.045 120.200 -0.019 0.000 2.085 30 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 30 E C 2.327 178.931 176.600 0.007 0.000 0.994 30 E CA 0.990 57.397 56.400 0.012 0.000 0.801 30 E CB -0.324 29.418 29.700 0.071 0.000 0.743 30 E HN 0.557 nan 8.360 nan 0.000 0.453 31 R N 0.299 120.802 120.500 0.005 0.000 2.241 31 R HA -0.101 4.237 4.340 -0.004 0.000 0.224 31 R C 1.646 177.938 176.300 -0.013 0.000 1.101 31 R CA 0.773 56.868 56.100 -0.008 0.000 0.995 31 R CB 0.076 30.377 30.300 0.001 0.000 0.870 31 R HN 0.108 nan 8.270 nan 0.000 0.463 32 Q N -0.878 118.916 119.800 -0.011 0.000 2.247 32 Q HA 0.074 4.412 4.340 -0.004 0.000 0.211 32 Q C 1.262 177.255 176.000 -0.012 0.000 0.861 32 Q CA 0.409 56.205 55.803 -0.011 0.000 0.949 32 Q CB 1.260 29.992 28.738 -0.010 0.000 1.115 32 Q HN 0.244 nan 8.270 nan 0.000 0.507 33 S N -1.692 114.001 115.700 -0.012 0.000 2.575 33 S HA 0.317 4.785 4.470 -0.004 0.000 0.215 33 S C 1.344 175.937 174.600 -0.012 0.000 0.966 33 S CA 0.556 58.749 58.200 -0.011 0.000 0.911 33 S CB 0.495 63.690 63.200 -0.008 0.000 0.780 33 S HN 0.363 nan 8.310 nan 0.000 0.514 34 G N -0.186 108.605 108.800 -0.015 0.000 2.231 34 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.206 34 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.206 34 G C -0.071 174.814 174.900 -0.024 0.000 0.996 34 G CA -0.092 44.998 45.100 -0.016 0.000 0.645 34 G HN 0.588 nan 8.290 nan 0.000 0.498 35 V N 1.458 121.353 119.914 -0.031 0.000 2.667 35 V HA 0.728 4.846 4.120 -0.004 0.000 0.308 35 V C 0.491 176.530 176.094 -0.091 0.000 1.048 35 V CA -0.053 62.216 62.300 -0.052 0.000 0.928 35 V CB 1.905 33.705 31.823 -0.038 0.000 1.004 35 V HN 0.245 nan 8.190 nan 0.000 0.444 36 T N 5.961 120.422 114.554 -0.155 0.000 2.845 36 T HA 0.537 4.885 4.350 -0.004 0.000 0.288 36 T C -0.401 174.053 174.700 -0.411 0.000 0.980 36 T CA -0.195 61.740 62.100 -0.276 0.000 1.071 36 T CB 0.600 69.258 68.868 -0.351 0.000 0.941 36 T HN 0.268 nan 8.240 nan 0.000 0.487 37 I N 3.243 123.591 120.570 -0.369 0.000 2.441 37 I HA 0.410 4.577 4.170 -0.004 0.000 0.295 37 I C -0.753 175.163 176.117 -0.335 0.000 0.994 37 I CA -1.014 60.111 61.300 -0.292 0.000 1.144 37 I CB 1.202 39.181 38.000 -0.036 0.000 1.314 37 I HN 0.567 nan 8.210 nan 0.000 0.445 38 Y N 6.200 126.494 120.300 -0.010 0.000 2.468 38 Y HA 0.530 5.075 4.550 -0.008 0.000 0.342 38 Y C -2.065 173.808 175.900 -0.044 0.000 1.021 38 Y CA -2.691 55.404 58.100 -0.008 0.000 1.079 38 Y CB 1.359 39.823 38.460 0.006 0.000 1.226 38 Y HN 0.376 nan 8.280 nan 0.000 0.460 39 P HA 0.244 nan 4.420 nan 0.000 0.279 39 P C -2.723 174.666 177.300 0.147 0.000 1.282 39 P CA -1.803 61.402 63.100 0.174 0.000 0.788 39 P CB 0.466 32.202 31.700 0.060 0.000 1.139 40 P HA -0.020 nan 4.420 nan 0.000 0.268 40 P C 1.201 178.549 177.300 0.081 0.000 1.208 40 P CA 0.234 63.404 63.100 0.116 0.000 0.777 40 P CB 0.074 31.847 31.700 0.122 0.000 0.875 41 Q N 3.963 123.809 119.800 0.075 0.000 2.197 41 Q HA -0.262 4.076 4.340 -0.004 0.000 0.207 41 Q C 1.513 177.573 176.000 0.101 0.000 0.984 41 Q CA 1.738 57.589 55.803 0.080 0.000 0.869 41 Q CB -0.227 28.561 28.738 0.083 0.000 0.906 41 Q HN 0.404 nan 8.270 nan 0.000 0.426 42 K N -0.758 119.703 120.400 0.102 0.000 2.439 42 K HA -0.114 4.204 4.320 -0.004 0.000 0.197 42 K C 0.291 176.963 176.600 0.120 0.000 1.041 42 K CA 1.310 57.669 56.287 0.119 0.000 0.970 42 K CB 0.273 32.838 32.500 0.109 0.000 0.773 42 K HN 0.238 nan 8.250 nan 0.000 0.479 43 D N 0.979 121.431 120.400 0.088 0.000 2.379 43 D HA 0.019 4.657 4.640 -0.004 0.000 0.208 43 D C 1.803 178.074 176.300 -0.048 0.000 1.065 43 D CA 0.143 54.177 54.000 0.057 0.000 0.848 43 D CB 0.520 41.378 40.800 0.096 0.000 0.949 43 D HN -0.026 nan 8.370 nan 0.000 0.509 44 V N 0.518 120.366 119.914 -0.110 0.000 2.392 44 V HA -0.222 3.895 4.120 -0.004 0.000 0.249 44 V C 1.349 177.120 176.094 -0.539 0.000 1.059 44 V CA 1.448 63.506 62.300 -0.403 0.000 1.051 44 V CB -0.419 31.072 31.823 -0.555 0.000 0.658 44 V HN 0.132 nan 8.190 nan 0.000 0.455 45 F N -0.271 119.687 119.950 0.014 0.000 2.647 45 F HA 0.297 4.823 4.527 -0.001 0.000 0.300 45 F C 1.641 177.467 175.800 0.043 0.000 1.106 45 F CA -0.377 57.718 58.000 0.157 0.000 1.313 45 F CB -0.559 38.516 39.000 0.125 0.000 1.007 45 F HN 0.073 nan 8.300 nan 0.000 0.536 46 N N 1.001 119.645 118.700 -0.094 0.000 2.272 46 N HA -0.160 4.578 4.740 -0.004 0.000 0.185 46 N C 2.149 177.271 175.510 -0.647 0.000 1.014 46 N CA 1.117 53.882 53.050 -0.475 0.000 0.870 46 N CB -0.196 37.966 38.487 -0.543 0.000 0.975 46 N HN 0.322 nan 8.380 nan 0.000 0.433 47 A N -0.105 122.454 122.820 -0.435 0.000 1.933 47 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 47 A C 1.829 179.149 177.584 -0.441 0.000 1.175 47 A CA 0.996 52.746 52.037 -0.479 0.000 0.628 47 A CB -0.754 17.889 19.000 -0.594 0.000 0.814 47 A HN 0.227 nan 8.150 nan 0.000 0.444 48 F N -0.341 119.492 119.950 -0.195 0.000 2.206 48 F HA -0.019 4.506 4.527 -0.005 0.000 0.298 48 F C 2.522 178.364 175.800 0.069 0.000 1.090 48 F CA 1.257 59.133 58.000 -0.207 0.000 1.323 48 F CB -0.356 38.413 39.000 -0.384 0.000 1.028 48 F HN 0.068 nan 8.300 nan 0.000 0.492 49 R N -0.441 120.132 120.500 0.123 0.000 2.073 49 R HA -0.142 4.196 4.340 -0.004 0.000 0.234 49 R C 1.859 178.342 176.300 0.305 0.000 1.134 49 R CA 1.557 57.744 56.100 0.146 0.000 0.952 49 R CB -0.557 29.742 30.300 -0.003 0.000 0.850 49 R HN 0.219 nan 8.270 nan 0.000 0.433 50 F N -0.116 119.933 119.950 0.166 0.000 2.569 50 F HA 0.071 4.596 4.527 -0.004 0.000 0.295 50 F C 1.198 177.086 175.800 0.146 0.000 1.115 50 F CA 0.330 58.411 58.000 0.135 0.000 1.450 50 F CB -0.235 38.823 39.000 0.097 0.000 1.107 50 F HN -0.097 nan 8.300 nan 0.000 0.563 51 T N -1.379 113.375 114.554 0.334 0.000 3.008 51 T HA 0.299 4.647 4.350 -0.004 0.000 0.328 51 T C -0.408 174.554 174.700 0.437 0.000 1.020 51 T CA -0.714 61.565 62.100 0.299 0.000 1.043 51 T CB 1.387 70.389 68.868 0.222 0.000 1.010 51 T HN -0.211 nan 8.240 nan 0.000 0.466 52 E N 2.017 122.399 120.200 0.304 0.000 2.422 52 E HA 0.126 4.474 4.350 -0.004 0.000 0.260 52 E C 1.314 177.830 176.600 -0.140 0.000 1.108 52 E CA -0.711 55.796 56.400 0.178 0.000 0.943 52 E CB 0.902 30.647 29.700 0.076 0.000 0.961 52 E HN 0.668 nan 8.360 nan 0.000 0.443 53 L N 3.182 123.904 121.223 -0.835 0.000 2.021 53 L HA -0.161 4.177 4.340 -0.004 0.000 0.215 53 L C 1.790 178.411 176.870 -0.416 0.000 1.074 53 L CA 2.833 57.035 54.840 -1.064 0.000 0.760 53 L CB -0.975 40.334 42.059 -1.249 0.000 0.889 53 L HN 0.654 nan 8.230 nan 0.000 0.433 54 G N -2.128 106.515 108.800 -0.261 0.000 2.744 54 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.211 54 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.211 54 G C 0.965 175.827 174.900 -0.064 0.000 1.143 54 G CA 0.615 45.640 45.100 -0.125 0.000 0.788 54 G HN 0.452 nan 8.290 nan 0.000 0.534 55 D N -0.125 120.245 120.400 -0.050 0.000 2.379 55 D HA 0.087 4.725 4.640 -0.004 0.000 0.208 55 D C 0.892 177.199 176.300 0.011 0.000 1.065 55 D CA -0.059 53.942 54.000 0.002 0.000 0.848 55 D CB 0.816 41.642 40.800 0.043 0.000 0.949 55 D HN 0.022 nan 8.370 nan 0.000 0.509 56 V N 1.700 121.611 119.914 -0.006 0.000 2.450 56 V HA -0.007 4.111 4.120 -0.004 0.000 0.281 56 V C 1.370 177.451 176.094 -0.022 0.000 1.019 56 V CA 0.658 62.959 62.300 0.001 0.000 1.062 56 V CB 1.181 33.005 31.823 0.001 0.000 0.979 56 V HN -0.047 nan 8.190 nan 0.000 0.477 57 K N 3.332 123.716 120.400 -0.027 0.000 2.306 57 K HA 0.303 4.620 4.320 -0.004 0.000 0.200 57 K C -0.215 176.351 176.600 -0.057 0.000 1.083 57 K CA 0.352 56.625 56.287 -0.022 0.000 0.959 57 K CB 0.975 33.466 32.500 -0.016 0.000 0.994 57 K HN 0.505 nan 8.250 nan 0.000 0.492 58 V N 1.968 121.833 119.914 -0.082 0.000 2.588 58 V HA 0.320 4.438 4.120 -0.004 0.000 0.304 58 V C -0.780 175.209 176.094 -0.176 0.000 1.042 58 V CA -1.024 61.209 62.300 -0.111 0.000 0.877 58 V CB 2.056 33.897 31.823 0.029 0.000 0.996 58 V HN -0.200 nan 8.190 nan 0.000 0.425 59 V N 5.879 125.580 119.914 -0.355 0.000 2.370 59 V HA 0.526 4.644 4.120 -0.004 0.000 0.283 59 V C -0.256 175.711 176.094 -0.211 0.000 1.023 59 V CA -0.326 61.782 62.300 -0.320 0.000 0.857 59 V CB 1.532 33.014 31.823 -0.569 0.000 0.985 59 V HN 0.692 nan 8.190 nan 0.000 0.443 60 I N 5.864 126.358 120.570 -0.127 0.000 2.382 60 I HA 0.404 4.572 4.170 -0.004 0.000 0.286 60 I C -0.379 175.685 176.117 -0.089 0.000 1.002 60 I CA -0.377 60.788 61.300 -0.224 0.000 1.135 60 I CB 1.559 39.427 38.000 -0.221 0.000 1.288 60 I HN 0.341 nan 8.210 nan 0.000 0.448 61 L N 5.651 126.819 121.223 -0.092 0.000 2.326 61 L HA 0.582 4.920 4.340 -0.004 0.000 0.278 61 L C 0.754 177.687 176.870 0.104 0.000 1.092 61 L CA -0.133 54.717 54.840 0.017 0.000 0.810 61 L CB 1.346 43.437 42.059 0.052 0.000 1.153 61 L HN 0.706 nan 8.230 nan 0.000 0.439 62 G N 1.194 109.984 108.800 -0.017 0.000 2.932 62 G HA2 0.372 4.330 3.960 -0.004 0.000 0.283 62 G HA3 0.372 4.330 3.960 -0.004 0.000 0.283 62 G C -0.223 174.633 174.900 -0.075 0.000 1.336 62 G CA -0.219 44.788 45.100 -0.155 0.000 1.056 62 G HN 0.631 nan 8.290 nan 0.000 0.522 63 Q N -1.469 118.254 119.800 -0.128 0.000 2.627 63 Q HA 0.185 4.523 4.340 -0.004 0.000 0.201 63 Q C -0.545 175.344 176.000 -0.186 0.000 0.912 63 Q CA 0.081 55.819 55.803 -0.107 0.000 0.877 63 Q CB 0.478 29.125 28.738 -0.151 0.000 1.125 63 Q HN 0.419 nan 8.270 nan 0.000 0.637 64 D N 1.290 121.530 120.400 -0.266 0.000 2.185 64 D HA 0.381 5.019 4.640 -0.004 0.000 0.247 64 D C -2.561 173.516 176.300 -0.372 0.000 1.027 64 D CA -2.049 51.765 54.000 -0.309 0.000 0.861 64 D CB 1.751 42.289 40.800 -0.437 0.000 1.202 64 D HN 0.059 nan 8.370 nan 0.000 0.453 65 P HA 0.085 nan 4.420 nan 0.000 0.271 65 P C -0.619 176.531 177.300 -0.250 0.000 1.218 65 P CA -0.174 62.730 63.100 -0.326 0.000 0.780 65 P CB 0.190 31.768 31.700 -0.203 0.000 0.901 66 Y N 1.417 121.606 120.300 -0.184 0.000 2.903 66 Y HA -0.049 4.497 4.550 -0.007 0.000 0.338 66 Y C 1.849 177.649 175.900 -0.168 0.000 1.265 66 Y CA 0.988 58.956 58.100 -0.219 0.000 1.532 66 Y CB -0.208 38.125 38.460 -0.212 0.000 1.293 66 Y HN 0.552 nan 8.280 nan 0.000 0.609 67 H N -0.851 118.278 119.070 0.098 0.000 2.528 67 H HA 0.469 5.031 4.556 0.009 0.000 0.282 67 H C 0.474 175.874 175.328 0.121 0.000 1.097 67 H CA -0.404 55.719 56.048 0.127 0.000 1.121 67 H CB -0.124 29.680 29.762 0.070 0.000 1.590 67 H HN 0.589 nan 8.280 nan 0.000 0.553 68 G N 1.050 109.775 108.800 -0.125 0.000 2.461 68 G HA2 0.432 4.390 3.960 -0.004 0.000 0.329 68 G HA3 0.432 4.390 3.960 -0.004 0.000 0.329 68 G C -2.646 171.946 174.900 -0.514 0.000 1.170 68 G CA -2.333 42.681 45.100 -0.143 0.000 0.935 68 G HN 0.081 nan 8.290 nan 0.000 0.492 69 P HA 0.138 nan 4.420 nan 0.000 0.267 69 P C 0.902 178.034 177.300 -0.279 0.000 1.205 69 P CA 1.273 64.187 63.100 -0.310 0.000 0.765 69 P CB 1.084 32.779 31.700 -0.009 0.000 0.828 70 G N 2.816 111.445 108.800 -0.284 0.000 2.179 70 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.260 70 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.260 70 G C 0.847 175.662 174.900 -0.142 0.000 0.977 70 G CA 0.440 45.448 45.100 -0.154 0.000 0.641 70 G HN 0.544 nan 8.290 nan 0.000 0.533 71 Q N 0.120 119.792 119.800 -0.214 0.000 2.019 71 Q HA 0.508 4.845 4.340 -0.004 0.000 0.195 71 Q C 1.880 177.927 176.000 0.078 0.000 0.981 71 Q CA 0.592 56.315 55.803 -0.134 0.000 0.832 71 Q CB -0.020 28.565 28.738 -0.255 0.000 0.902 71 Q HN 0.878 nan 8.270 nan 0.000 0.461 72 A N 1.701 124.556 122.820 0.060 0.000 2.511 72 A HA 0.096 4.414 4.320 -0.004 0.000 0.242 72 A C -0.296 177.392 177.584 0.173 0.000 1.069 72 A CA 0.342 52.451 52.037 0.120 0.000 0.763 72 A CB -0.374 18.645 19.000 0.032 0.000 1.001 72 A HN 0.678 nan 8.150 nan 0.000 0.498 73 H N -0.289 118.814 119.070 0.056 0.000 3.038 73 H HA 0.478 5.031 4.556 -0.004 0.000 0.238 73 H C 0.664 176.012 175.328 0.033 0.000 1.246 73 H CA 0.128 56.221 56.048 0.076 0.000 0.966 73 H CB -0.249 29.609 29.762 0.159 0.000 2.394 73 H HN 1.496 nan 8.280 nan 0.000 0.633 74 G N 0.645 109.284 108.800 -0.268 0.000 2.157 74 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.248 74 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.248 74 G C -0.287 174.383 174.900 -0.383 0.000 0.979 74 G CA 0.198 45.114 45.100 -0.306 0.000 0.650 74 G HN 0.415 nan 8.290 nan 0.000 0.529 75 L N 0.550 121.488 121.223 -0.475 0.000 2.356 75 L HA 0.767 5.105 4.340 -0.004 0.000 0.277 75 L C 0.870 177.576 176.870 -0.273 0.000 0.996 75 L CA -0.772 53.870 54.840 -0.330 0.000 0.822 75 L CB 1.905 43.808 42.059 -0.259 0.000 1.256 75 L HN 0.290 nan 8.230 nan 0.000 0.413 76 A N 2.481 125.163 122.820 -0.230 0.000 2.565 76 A HA 0.278 4.596 4.320 -0.004 0.000 0.237 76 A C 0.512 178.036 177.584 -0.100 0.000 1.053 76 A CA 0.438 52.275 52.037 -0.332 0.000 0.755 76 A CB -0.502 18.313 19.000 -0.308 0.000 0.980 76 A HN 0.808 nan 8.150 nan 0.000 0.506 77 F N 0.212 120.053 119.950 -0.182 0.000 2.666 77 F HA -0.224 4.301 4.527 -0.004 0.000 0.458 77 F C 1.293 177.204 175.800 0.186 0.000 0.561 77 F CA 1.488 59.464 58.000 -0.041 0.000 1.129 77 F CB -1.759 37.281 39.000 0.067 0.000 1.751 77 F HN 0.675 nan 8.300 nan 0.000 0.275 78 S N 0.172 116.026 115.700 0.258 0.000 2.610 78 S HA 0.712 5.180 4.470 -0.004 0.000 0.273 78 S C -0.097 174.769 174.600 0.444 0.000 1.274 78 S CA 0.098 58.461 58.200 0.273 0.000 1.023 78 S CB 1.244 64.553 63.200 0.181 0.000 0.962 78 S HN 0.647 nan 8.310 nan 0.000 0.523 79 V N 2.265 122.395 119.914 0.360 0.000 3.074 79 V HA 0.699 4.817 4.120 -0.004 0.000 0.314 79 V C -0.177 176.064 176.094 0.246 0.000 1.117 79 V CA -1.393 61.076 62.300 0.282 0.000 1.014 79 V CB 1.247 33.070 31.823 0.001 0.000 1.057 79 V HN 0.943 nan 8.190 nan 0.000 0.438 80 R N 0.934 121.469 120.500 0.059 0.000 2.707 80 R HA 0.387 4.725 4.340 -0.004 0.000 0.270 80 R C -2.464 173.763 176.300 -0.122 0.000 1.083 80 R CA -1.417 54.604 56.100 -0.132 0.000 1.182 80 R CB -0.040 30.154 30.300 -0.176 0.000 1.084 80 R HN 0.523 nan 8.270 nan 0.000 0.528 81 P HA -0.057 nan 4.420 nan 0.000 0.264 81 P C 0.466 177.681 177.300 -0.142 0.000 1.183 81 P CA 1.094 64.042 63.100 -0.253 0.000 0.763 81 P CB 0.537 31.989 31.700 -0.415 0.000 0.807 82 G N 2.267 111.022 108.800 -0.074 0.000 2.217 82 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.246 82 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.246 82 G C 0.139 175.013 174.900 -0.043 0.000 0.990 82 G CA -0.437 44.629 45.100 -0.056 0.000 0.627 82 G HN 0.448 nan 8.290 nan 0.000 0.522 83 I N 1.857 122.402 120.570 -0.042 0.000 2.440 83 I HA 0.639 4.807 4.170 -0.004 0.000 0.294 83 I C 1.205 177.296 176.117 -0.042 0.000 0.995 83 I CA -0.642 60.625 61.300 -0.055 0.000 1.306 83 I CB 1.009 38.962 38.000 -0.078 0.000 1.407 83 I HN 0.373 nan 8.210 nan 0.000 0.501 84 A N 6.712 129.494 122.820 -0.063 0.000 2.498 84 A HA 0.293 4.611 4.320 -0.004 0.000 0.239 84 A C 0.237 177.775 177.584 -0.077 0.000 1.068 84 A CA -0.231 51.775 52.037 -0.052 0.000 0.766 84 A CB -0.231 18.734 19.000 -0.057 0.000 1.003 84 A HN 0.604 nan 8.150 nan 0.000 0.497 85 I N 3.821 124.369 120.570 -0.037 0.000 2.581 85 I HA 0.120 4.287 4.170 -0.004 0.000 0.285 85 I C -1.905 174.145 176.117 -0.111 0.000 1.129 85 I CA -1.154 60.108 61.300 -0.064 0.000 1.397 85 I CB 0.351 38.350 38.000 -0.002 0.000 1.399 85 I HN 0.426 nan 8.210 nan 0.000 0.537 86 P HA 0.130 nan 4.420 nan 0.000 0.272 86 P C -2.019 175.248 177.300 -0.053 0.000 1.223 86 P CA -1.238 61.761 63.100 -0.169 0.000 0.784 86 P CB 0.122 31.589 31.700 -0.388 0.000 0.923 87 P HA -0.206 nan 4.420 nan 0.000 0.216 87 P C 1.423 178.723 177.300 -0.000 0.000 1.154 87 P CA 1.828 64.934 63.100 0.009 0.000 0.865 87 P CB -0.159 31.559 31.700 0.030 0.000 0.789 88 S N -1.031 114.705 115.700 0.060 0.000 2.368 88 S HA -0.124 4.344 4.470 -0.004 0.000 0.225 88 S C 1.798 176.311 174.600 -0.145 0.000 1.030 88 S CA 0.897 59.096 58.200 -0.002 0.000 0.999 88 S CB -1.047 62.312 63.200 0.265 0.000 0.844 88 S HN 0.123 nan 8.310 nan 0.000 0.459 89 L N 0.984 122.165 121.223 -0.071 0.000 2.093 89 L HA -0.051 4.286 4.340 -0.004 0.000 0.208 89 L C 2.058 178.666 176.870 -0.437 0.000 1.085 89 L CA 1.028 55.698 54.840 -0.283 0.000 0.755 89 L CB -0.320 41.559 42.059 -0.300 0.000 0.904 89 L HN 0.331 nan 8.230 nan 0.000 0.435 90 L N -0.125 120.959 121.223 -0.231 0.000 2.013 90 L HA -0.306 4.032 4.340 -0.004 0.000 0.212 90 L C 2.309 179.196 176.870 0.028 0.000 1.073 90 L CA 1.470 56.270 54.840 -0.065 0.000 0.753 90 L CB -0.691 41.379 42.059 0.019 0.000 0.890 90 L HN 0.377 nan 8.230 nan 0.000 0.432 91 N N -0.454 118.240 118.700 -0.009 0.000 2.188 91 N HA -0.142 4.596 4.740 -0.004 0.000 0.184 91 N C 1.869 177.476 175.510 0.161 0.000 1.018 91 N CA 1.297 54.415 53.050 0.114 0.000 0.858 91 N CB -0.214 38.172 38.487 -0.169 0.000 0.989 91 N HN 0.328 nan 8.380 nan 0.000 0.426 92 M N -0.344 119.191 119.600 -0.108 0.000 2.080 92 M HA -0.192 4.286 4.480 -0.004 0.000 0.260 92 M C 1.577 177.952 176.300 0.125 0.000 1.068 92 M CA 1.394 56.728 55.300 0.057 0.000 1.109 92 M CB -0.365 32.204 32.600 -0.052 0.000 1.342 92 M HN 0.084 nan 8.290 nan 0.000 0.405 93 Y N 0.819 121.145 120.300 0.044 0.000 2.274 93 Y HA -0.154 4.395 4.550 -0.002 0.000 0.290 93 Y C 2.268 178.178 175.900 0.017 0.000 1.145 93 Y CA 0.962 59.099 58.100 0.061 0.000 1.203 93 Y CB -0.916 37.661 38.460 0.196 0.000 0.984 93 Y HN 0.236 nan 8.280 nan 0.000 0.533 94 K N -0.125 120.419 120.400 0.240 0.000 2.026 94 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 94 K C 2.046 178.662 176.600 0.026 0.000 1.048 94 K CA 1.655 58.010 56.287 0.112 0.000 0.929 94 K CB -0.143 32.390 32.500 0.055 0.000 0.713 94 K HN 0.125 nan 8.250 nan 0.000 0.439 95 E N 1.514 121.799 120.200 0.142 0.000 2.077 95 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 95 E C 1.859 178.370 176.600 -0.148 0.000 0.989 95 E CA 1.089 57.516 56.400 0.044 0.000 0.800 95 E CB -0.237 29.502 29.700 0.066 0.000 0.746 95 E HN 0.184 nan 8.360 nan 0.000 0.452 96 L N 0.287 121.279 121.223 -0.384 0.000 2.042 96 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 96 L C 2.632 179.135 176.870 -0.613 0.000 1.076 96 L CA 1.897 56.242 54.840 -0.825 0.000 0.749 96 L CB -0.423 40.657 42.059 -1.632 0.000 0.893 96 L HN 0.264 nan 8.230 nan 0.000 0.432 97 E N 0.090 120.109 120.200 -0.303 0.000 2.204 97 E HA -0.194 4.154 4.350 -0.004 0.000 0.194 97 E C 1.658 178.256 176.600 -0.003 0.000 0.989 97 E CA 1.141 57.571 56.400 0.051 0.000 0.824 97 E CB 0.100 29.907 29.700 0.177 0.000 0.756 97 E HN 0.383 nan 8.360 nan 0.000 0.477 98 N N -0.794 117.866 118.700 -0.066 0.000 2.412 98 N HA -0.012 4.726 4.740 -0.004 0.000 0.184 98 N C 0.922 176.404 175.510 -0.047 0.000 1.101 98 N CA 1.306 54.324 53.050 -0.053 0.000 0.881 98 N CB 0.757 39.195 38.487 -0.082 0.000 0.969 98 N HN 0.421 nan 8.380 nan 0.000 0.459 99 T N -3.255 111.258 114.554 -0.067 0.000 2.989 99 T HA 0.279 4.627 4.350 -0.004 0.000 0.250 99 T C 0.583 175.276 174.700 -0.013 0.000 0.981 99 T CA -0.114 61.963 62.100 -0.039 0.000 0.980 99 T CB 0.583 69.427 68.868 -0.040 0.000 1.133 99 T HN -0.212 nan 8.240 nan 0.000 0.489 100 I N 3.998 124.545 120.570 -0.039 0.000 2.325 100 I HA 0.434 4.602 4.170 -0.004 0.000 0.291 100 I C -2.599 173.583 176.117 0.109 0.000 1.019 100 I CA -3.086 58.242 61.300 0.046 0.000 1.302 100 I CB 0.871 38.896 38.000 0.043 0.000 1.401 100 I HN 0.026 nan 8.210 nan 0.000 0.485 101 P HA 0.161 nan 4.420 nan 0.000 0.264 101 P C 0.856 178.227 177.300 0.120 0.000 1.193 101 P CA 0.534 63.691 63.100 0.095 0.000 0.763 101 P CB 0.553 32.299 31.700 0.078 0.000 0.810 102 G N 2.309 111.171 108.800 0.104 0.000 2.179 102 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.260 102 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.260 102 G C 0.047 175.021 174.900 0.122 0.000 0.977 102 G CA -0.371 44.784 45.100 0.092 0.000 0.641 102 G HN 0.535 nan 8.290 nan 0.000 0.533 103 F N 3.289 123.247 119.950 0.013 0.000 2.443 103 F HA 0.573 5.097 4.527 -0.004 0.000 0.353 103 F C 0.945 176.731 175.800 -0.024 0.000 1.101 103 F CA 0.622 58.623 58.000 0.001 0.000 1.226 103 F CB 1.085 40.086 39.000 0.001 0.000 1.140 103 F HN 0.326 nan 8.300 nan 0.000 0.557 104 T N 2.904 117.256 114.554 -0.336 0.000 2.916 104 T HA 0.418 4.766 4.350 -0.004 0.000 0.292 104 T C -0.551 173.890 174.700 -0.431 0.000 1.064 104 T CA -1.244 60.733 62.100 -0.206 0.000 1.011 104 T CB 1.326 70.107 68.868 -0.145 0.000 1.152 104 T HN 0.731 nan 8.240 nan 0.000 0.510 105 R N 1.879 122.276 120.500 -0.171 0.000 2.473 105 R HA 0.307 4.645 4.340 -0.004 0.000 0.315 105 R C -2.486 173.619 176.300 -0.324 0.000 0.972 105 R CA -0.913 55.084 56.100 -0.172 0.000 1.047 105 R CB -0.881 29.409 30.300 -0.016 0.000 0.932 105 R HN 0.426 nan 8.270 nan 0.000 0.411 106 P HA 0.033 nan 4.420 nan 0.000 0.270 106 P C -0.535 176.650 177.300 -0.192 0.000 1.223 106 P CA -0.059 62.764 63.100 -0.461 0.000 0.785 106 P CB 0.543 31.767 31.700 -0.794 0.000 0.923 107 N N 0.648 119.312 118.700 -0.061 0.000 2.268 107 N HA -0.025 4.713 4.740 -0.004 0.000 0.204 107 N C 0.062 175.652 175.510 0.133 0.000 1.124 107 N CA 0.143 53.219 53.050 0.043 0.000 0.838 107 N CB -0.386 38.132 38.487 0.052 0.000 0.994 107 N HN 0.564 nan 8.380 nan 0.000 0.489 108 H N -4.116 114.996 119.070 0.070 0.000 2.966 108 H HA 0.560 5.114 4.556 -0.004 0.000 0.330 108 H C -0.706 174.748 175.328 0.209 0.000 1.292 108 H CA -0.748 55.360 56.048 0.099 0.000 1.127 108 H CB 1.126 30.924 29.762 0.060 0.000 1.863 108 H HN -0.059 nan 8.280 nan 0.000 0.543 109 G N 0.400 109.326 108.800 0.210 0.000 3.993 109 G HA2 0.100 4.058 3.960 -0.004 0.000 0.294 109 G HA3 0.100 4.058 3.960 -0.004 0.000 0.294 109 G C -1.124 173.930 174.900 0.257 0.000 1.043 109 G CA -0.151 45.041 45.100 0.152 0.000 0.839 109 G HN 0.452 nan 8.290 nan 0.000 0.516 110 Y N 1.372 121.874 120.300 0.337 0.000 2.383 110 Y HA 0.485 5.032 4.550 -0.005 0.000 0.344 110 Y C 0.725 176.712 175.900 0.144 0.000 0.986 110 Y CA -1.023 57.220 58.100 0.238 0.000 1.175 110 Y CB 1.016 39.571 38.460 0.159 0.000 1.152 110 Y HN -0.013 nan 8.280 nan 0.000 0.511 111 L N 5.343 126.374 121.223 -0.318 0.000 2.769 111 L HA 0.174 4.512 4.340 -0.004 0.000 0.240 111 L C 1.819 178.523 176.870 -0.276 0.000 1.163 111 L CA 0.108 54.689 54.840 -0.431 0.000 0.962 111 L CB 0.066 41.816 42.059 -0.516 0.000 1.258 111 L HN 0.674 nan 8.230 nan 0.000 0.513 112 E N 1.450 121.344 120.200 -0.511 0.000 2.130 112 E HA -0.276 4.072 4.350 -0.004 0.000 0.196 112 E C 2.136 178.689 176.600 -0.078 0.000 0.998 112 E CA 1.916 58.132 56.400 -0.307 0.000 0.806 112 E CB 0.212 29.598 29.700 -0.522 0.000 0.738 112 E HN 0.535 nan 8.360 nan 0.000 0.459 113 S N -0.754 114.944 115.700 -0.004 0.000 2.453 113 S HA -0.116 4.352 4.470 -0.004 0.000 0.231 113 S C 1.512 176.275 174.600 0.272 0.000 1.005 113 S CA 0.485 58.758 58.200 0.121 0.000 0.949 113 S CB -0.492 62.801 63.200 0.154 0.000 0.774 113 S HN 0.379 nan 8.310 nan 0.000 0.510 114 W N 2.325 123.659 121.300 0.056 0.000 2.354 114 W HA 0.242 4.900 4.660 -0.003 0.000 0.315 114 W C 3.063 179.601 176.519 0.032 0.000 1.206 114 W CA -0.005 57.368 57.345 0.046 0.000 1.290 114 W CB -1.474 28.085 29.460 0.165 0.000 1.152 114 W HN 0.432 nan 8.180 nan 0.000 0.489 115 A N 0.490 123.504 122.820 0.323 0.000 1.940 115 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 115 A C 2.070 179.769 177.584 0.191 0.000 1.176 115 A CA 1.553 53.743 52.037 0.255 0.000 0.631 115 A CB -0.590 18.614 19.000 0.339 0.000 0.814 115 A HN 0.105 nan 8.150 nan 0.000 0.446 116 R N -0.120 120.461 120.500 0.135 0.000 2.237 116 R HA -0.049 4.289 4.340 -0.004 0.000 0.219 116 R C 1.350 177.690 176.300 0.066 0.000 1.080 116 R CA 1.052 57.204 56.100 0.087 0.000 0.995 116 R CB -0.461 29.858 30.300 0.032 0.000 0.875 116 R HN 0.745 nan 8.270 nan 0.000 0.462 117 Q N -0.693 119.140 119.800 0.055 0.000 2.360 117 Q HA 0.167 4.505 4.340 -0.004 0.000 0.202 117 Q C 0.401 176.391 176.000 -0.017 0.000 0.915 117 Q CA 0.430 56.229 55.803 -0.007 0.000 0.943 117 Q CB 0.872 29.563 28.738 -0.077 0.000 1.064 117 Q HN 0.475 nan 8.270 nan 0.000 0.511 118 G N 0.302 109.123 108.800 0.035 0.000 2.148 118 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.203 118 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.203 118 G C -0.048 174.865 174.900 0.022 0.000 0.993 118 G CA -0.320 44.798 45.100 0.030 0.000 0.661 118 G HN 0.175 nan 8.290 nan 0.000 0.518 119 V N 1.639 121.583 119.914 0.050 0.000 2.372 119 V HA 0.513 4.631 4.120 -0.004 0.000 0.261 119 V C 0.668 176.835 176.094 0.121 0.000 1.055 119 V CA -0.554 61.798 62.300 0.087 0.000 0.930 119 V CB 1.283 33.208 31.823 0.169 0.000 1.031 119 V HN 0.406 nan 8.190 nan 0.000 0.479 120 L N 7.304 128.558 121.223 0.051 0.000 2.325 120 L HA 0.371 4.709 4.340 -0.004 0.000 0.284 120 L C -0.071 176.793 176.870 -0.009 0.000 1.089 120 L CA 0.472 55.318 54.840 0.011 0.000 0.836 120 L CB 0.368 42.423 42.059 -0.007 0.000 1.184 120 L HN 0.543 nan 8.230 nan 0.000 0.444 121 L N 6.817 128.034 121.223 -0.010 0.000 2.475 121 L HA 0.316 4.654 4.340 -0.004 0.000 0.253 121 L C -0.677 176.114 176.870 -0.133 0.000 1.137 121 L CA -0.344 54.502 54.840 0.010 0.000 1.058 121 L CB 0.577 42.691 42.059 0.091 0.000 1.382 121 L HN 0.487 nan 8.230 nan 0.000 0.416 122 L N 2.560 123.697 121.223 -0.145 0.000 2.276 122 L HA 0.445 4.783 4.340 -0.004 0.000 0.286 122 L C -0.037 176.737 176.870 -0.160 0.000 1.024 122 L CA -0.072 54.644 54.840 -0.208 0.000 0.826 122 L CB 0.684 42.628 42.059 -0.193 0.000 1.211 122 L HN 0.299 nan 8.230 nan 0.000 0.422 123 N N 2.021 120.591 118.700 -0.217 0.000 2.518 123 N HA 0.107 4.845 4.740 -0.004 0.000 0.266 123 N C 1.166 176.616 175.510 -0.101 0.000 1.196 123 N CA 0.644 53.573 53.050 -0.203 0.000 0.947 123 N CB 1.611 39.919 38.487 -0.299 0.000 1.098 123 N HN 0.763 nan 8.380 nan 0.000 0.450 124 T N -1.792 112.757 114.554 -0.008 0.000 2.951 124 T HA 0.003 4.351 4.350 -0.004 0.000 0.268 124 T C 0.864 175.630 174.700 0.111 0.000 1.073 124 T CA 0.645 62.807 62.100 0.103 0.000 1.134 124 T CB 0.079 69.103 68.868 0.259 0.000 0.884 124 T HN 0.152 nan 8.240 nan 0.000 0.479 125 V N 1.754 121.665 119.914 -0.006 0.000 2.448 125 V HA 0.434 4.552 4.120 -0.004 0.000 0.295 125 V C 0.610 176.450 176.094 -0.423 0.000 1.025 125 V CA -0.730 61.534 62.300 -0.060 0.000 0.859 125 V CB 1.767 33.627 31.823 0.063 0.000 0.988 125 V HN 0.359 nan 8.190 nan 0.000 0.431 126 L N 3.782 124.334 121.223 -1.118 0.000 2.640 126 L HA 0.241 4.579 4.340 -0.004 0.000 0.230 126 L C 0.767 177.170 176.870 -0.779 0.000 1.123 126 L CA 0.344 54.510 54.840 -1.125 0.000 0.900 126 L CB 0.427 41.480 42.059 -1.676 0.000 1.146 126 L HN 0.856 nan 8.230 nan 0.000 0.484 127 T N -3.263 111.037 114.554 -0.424 0.000 2.865 127 T HA 0.683 5.031 4.350 -0.004 0.000 0.294 127 T C -0.853 173.851 174.700 0.006 0.000 1.119 127 T CA -0.768 61.330 62.100 -0.005 0.000 1.007 127 T CB 2.852 71.948 68.868 0.380 0.000 1.225 127 T HN -0.225 nan 8.240 nan 0.000 0.515 128 V N 0.164 119.996 119.914 -0.138 0.000 3.000 128 V HA 0.530 4.648 4.120 -0.004 0.000 0.300 128 V C -1.147 174.721 176.094 -0.377 0.000 1.251 128 V CA -1.044 61.064 62.300 -0.319 0.000 0.972 128 V CB 2.274 34.032 31.823 -0.109 0.000 1.065 128 V HN 1.002 nan 8.190 nan 0.000 0.431 129 R N 3.568 123.780 120.500 -0.481 0.000 2.491 129 R HA 0.557 4.895 4.340 -0.004 0.000 0.283 129 R C 0.430 176.646 176.300 -0.141 0.000 1.072 129 R CA 0.353 56.281 56.100 -0.286 0.000 1.048 129 R CB 0.993 31.169 30.300 -0.207 0.000 0.983 129 R HN 0.984 nan 8.270 nan 0.000 0.450 130 A N 2.053 124.785 122.820 -0.147 0.000 2.584 130 A HA 0.245 4.563 4.320 -0.004 0.000 0.239 130 A C 1.429 179.029 177.584 0.028 0.000 1.043 130 A CA 0.824 52.885 52.037 0.040 0.000 0.756 130 A CB -0.445 18.553 19.000 -0.004 0.000 0.963 130 A HN 0.987 nan 8.150 nan 0.000 0.511 131 G N 1.238 110.109 108.800 0.119 0.000 2.196 131 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.268 131 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.268 131 G C 0.127 174.713 174.900 -0.523 0.000 0.975 131 G CA 0.749 45.782 45.100 -0.110 0.000 0.648 131 G HN 0.946 nan 8.290 nan 0.000 0.538 132 Q N 0.123 119.651 119.800 -0.454 0.000 2.607 132 Q HA 0.663 5.001 4.340 -0.004 0.000 0.247 132 Q C 0.398 176.209 176.000 -0.314 0.000 1.033 132 Q CA 0.191 55.793 55.803 -0.335 0.000 0.769 132 Q CB 1.093 29.732 28.738 -0.166 0.000 1.169 132 Q HN 0.836 nan 8.270 nan 0.000 0.508 133 A N 2.030 124.629 122.820 -0.369 0.000 2.531 133 A HA 0.122 4.440 4.320 -0.004 0.000 0.236 133 A C 0.401 177.922 177.584 -0.105 0.000 1.062 133 A CA 0.478 52.379 52.037 -0.227 0.000 0.760 133 A CB -0.124 18.791 19.000 -0.142 0.000 0.995 133 A HN 0.844 nan 8.150 nan 0.000 0.501 134 H N 0.633 119.676 119.070 -0.046 0.000 3.415 134 H HA -0.213 4.336 4.556 -0.012 0.000 0.213 134 H C 1.687 177.015 175.328 -0.000 0.000 1.091 134 H CA 1.250 57.280 56.048 -0.030 0.000 1.182 134 H CB -2.014 27.725 29.762 -0.039 0.000 1.160 134 H HN 0.969 nan 8.280 nan 0.000 0.319 135 S N -0.351 115.369 115.700 0.033 0.000 2.419 135 S HA -0.119 4.349 4.470 -0.004 0.000 0.233 135 S C 1.255 175.973 174.600 0.196 0.000 1.016 135 S CA 1.413 59.641 58.200 0.047 0.000 0.974 135 S CB -0.312 62.850 63.200 -0.064 0.000 0.786 135 S HN 0.749 nan 8.310 nan 0.000 0.492 136 H N 0.232 119.354 119.070 0.086 0.000 2.487 136 H HA 0.532 5.087 4.556 -0.002 0.000 0.290 136 H C 1.746 177.177 175.328 0.172 0.000 1.081 136 H CA -0.022 56.104 56.048 0.130 0.000 1.116 136 H CB 0.234 30.120 29.762 0.206 0.000 1.560 136 H HN 0.533 nan 8.280 nan 0.000 0.548 137 A N 0.771 123.742 122.820 0.252 0.000 2.168 137 A HA -0.098 4.220 4.320 -0.004 0.000 0.215 137 A C 1.959 179.644 177.584 0.168 0.000 1.152 137 A CA 1.250 53.417 52.037 0.216 0.000 0.716 137 A CB -0.094 19.013 19.000 0.179 0.000 0.794 137 A HN 0.379 nan 8.150 nan 0.000 0.465 138 S N -1.067 114.709 115.700 0.127 0.000 2.602 138 S HA 0.487 4.955 4.470 -0.004 0.000 0.240 138 S C 0.610 175.224 174.600 0.025 0.000 0.992 138 S CA -0.582 57.660 58.200 0.071 0.000 0.971 138 S CB -0.395 62.835 63.200 0.050 0.000 0.855 138 S HN 0.332 nan 8.310 nan 0.000 0.481 139 L N 0.548 121.775 121.223 0.007 0.000 2.636 139 L HA 0.411 4.749 4.340 -0.004 0.000 0.163 139 L C 1.715 178.522 176.870 -0.106 0.000 1.052 139 L CA 0.099 54.865 54.840 -0.125 0.000 1.170 139 L CB -0.403 41.484 42.059 -0.287 0.000 1.864 139 L HN 0.429 nan 8.230 nan 0.000 0.472 140 G N -2.351 106.318 108.800 -0.218 0.000 3.707 140 G HA2 0.065 4.023 3.960 -0.004 0.000 0.286 140 G HA3 0.065 4.023 3.960 -0.004 0.000 0.286 140 G C 0.591 175.537 174.900 0.077 0.000 1.112 140 G CA -0.389 44.677 45.100 -0.056 0.000 0.861 140 G HN 0.607 nan 8.290 nan 0.000 0.534 141 W N 0.466 121.850 121.300 0.140 0.000 2.381 141 W HA 0.009 4.664 4.660 -0.008 0.000 0.301 141 W C 2.229 178.900 176.519 0.253 0.000 1.205 141 W CA 0.435 57.915 57.345 0.226 0.000 1.285 141 W CB 0.400 29.956 29.460 0.160 0.000 1.133 141 W HN 0.182 nan 8.180 nan 0.000 0.521 142 E N -0.208 120.232 120.200 0.401 0.000 2.160 142 E HA -0.165 4.183 4.350 -0.004 0.000 0.195 142 E C 1.917 178.636 176.600 0.199 0.000 0.991 142 E CA 1.763 58.325 56.400 0.269 0.000 0.810 142 E CB -0.791 29.032 29.700 0.205 0.000 0.742 142 E HN 0.262 nan 8.360 nan 0.000 0.466 143 T N 1.099 115.749 114.554 0.160 0.000 2.777 143 T HA -0.117 4.230 4.350 -0.004 0.000 0.266 143 T C 1.536 176.345 174.700 0.181 0.000 1.040 143 T CA 0.938 63.062 62.100 0.041 0.000 1.141 143 T CB -0.364 68.361 68.868 -0.239 0.000 0.868 143 T HN 0.151 nan 8.240 nan 0.000 0.444 144 F N 2.781 122.885 119.950 0.256 0.000 2.075 144 F HA -0.166 4.358 4.527 -0.005 0.000 0.297 144 F C 2.608 178.581 175.800 0.289 0.000 1.113 144 F CA 1.889 60.112 58.000 0.371 0.000 1.218 144 F CB -0.959 38.424 39.000 0.639 0.000 0.984 144 F HN 0.217 nan 8.300 nan 0.000 0.472 145 T N -2.810 111.838 114.554 0.157 0.000 3.023 145 T HA -0.093 4.255 4.350 -0.004 0.000 0.266 145 T C 1.590 176.277 174.700 -0.021 0.000 1.093 145 T CA 1.070 63.150 62.100 -0.033 0.000 1.129 145 T CB -0.585 68.356 68.868 0.121 0.000 0.899 145 T HN 0.180 nan 8.240 nan 0.000 0.491 146 D N 1.754 122.170 120.400 0.027 0.000 2.104 146 D HA -0.073 4.565 4.640 -0.004 0.000 0.194 146 D C 2.059 178.350 176.300 -0.015 0.000 0.994 146 D CA 1.274 55.275 54.000 0.003 0.000 0.830 146 D CB -0.238 40.566 40.800 0.006 0.000 0.959 146 D HN 0.394 nan 8.370 nan 0.000 0.452 147 K N 0.653 121.038 120.400 -0.026 0.000 2.097 147 K HA -0.050 4.268 4.320 -0.004 0.000 0.205 147 K C 1.887 178.465 176.600 -0.037 0.000 1.050 147 K CA 0.618 56.894 56.287 -0.018 0.000 0.938 147 K CB -0.404 32.104 32.500 0.014 0.000 0.718 147 K HN -0.047 nan 8.250 nan 0.000 0.442 148 V N 1.028 120.853 119.914 -0.149 0.000 2.295 148 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 148 V C 2.254 178.417 176.094 0.115 0.000 1.049 148 V CA 2.039 64.313 62.300 -0.044 0.000 1.024 148 V CB -0.377 31.335 31.823 -0.184 0.000 0.648 148 V HN 0.303 nan 8.190 nan 0.000 0.447 149 I N -0.098 120.510 120.570 0.063 0.000 2.286 149 I HA -0.234 3.934 4.170 -0.004 0.000 0.248 149 I C 2.687 178.842 176.117 0.062 0.000 1.115 149 I CA 1.739 63.095 61.300 0.094 0.000 1.392 149 I CB -0.380 37.634 38.000 0.024 0.000 1.065 149 I HN 0.331 nan 8.210 nan 0.000 0.418 150 S N 0.906 116.629 115.700 0.038 0.000 2.383 150 S HA -0.108 4.360 4.470 -0.004 0.000 0.227 150 S C 2.041 176.696 174.600 0.092 0.000 1.026 150 S CA 1.183 59.403 58.200 0.034 0.000 0.981 150 S CB -0.214 63.001 63.200 0.025 0.000 0.818 150 S HN 0.333 nan 8.310 nan 0.000 0.472 151 L N 0.722 122.034 121.223 0.148 0.000 2.093 151 L HA -0.002 4.336 4.340 -0.004 0.000 0.208 151 L C 2.303 179.325 176.870 0.253 0.000 1.085 151 L CA 1.023 56.007 54.840 0.240 0.000 0.755 151 L CB -0.435 41.775 42.059 0.252 0.000 0.904 151 L HN 0.348 nan 8.230 nan 0.000 0.435 152 I N -0.104 120.607 120.570 0.235 0.000 2.226 152 I HA -0.297 3.871 4.170 -0.004 0.000 0.245 152 I C 2.325 178.536 176.117 0.157 0.000 1.100 152 I CA 1.220 62.645 61.300 0.209 0.000 1.374 152 I CB -0.365 37.796 38.000 0.269 0.000 1.057 152 I HN 0.336 nan 8.210 nan 0.000 0.413 153 N N 0.886 119.641 118.700 0.093 0.000 2.069 153 N HA -0.241 4.496 4.740 -0.004 0.000 0.191 153 N C 1.865 177.509 175.510 0.223 0.000 1.031 153 N CA 1.791 54.874 53.050 0.055 0.000 0.852 153 N CB -0.027 38.445 38.487 -0.025 0.000 1.018 153 N HN 0.382 nan 8.380 nan 0.000 0.423 154 Q N -1.667 118.201 119.800 0.115 0.000 2.096 154 Q HA -0.015 4.323 4.340 -0.004 0.000 0.197 154 Q C 1.334 177.292 176.000 -0.071 0.000 0.964 154 Q CA 0.875 56.677 55.803 -0.002 0.000 0.838 154 Q CB 0.015 28.697 28.738 -0.093 0.000 0.906 154 Q HN 0.601 nan 8.270 nan 0.000 0.444 155 H N -0.578 118.543 119.070 0.085 0.000 2.575 155 H HA 0.222 4.775 4.556 -0.004 0.000 0.267 155 H C 0.295 175.657 175.328 0.057 0.000 0.966 155 H CA 0.239 56.314 56.048 0.045 0.000 1.165 155 H CB 0.791 30.552 29.762 -0.001 0.000 1.433 155 H HN -0.047 nan 8.280 nan 0.000 0.544 156 R N 0.924 121.559 120.500 0.224 0.000 2.873 156 R HA 0.345 4.682 4.340 -0.004 0.000 0.264 156 R C -0.069 176.415 176.300 0.308 0.000 1.026 156 R CA -0.581 55.656 56.100 0.228 0.000 1.002 156 R CB 1.824 32.248 30.300 0.207 0.000 1.174 156 R HN 0.125 nan 8.270 nan 0.000 0.488 157 E N -0.422 119.880 120.200 0.171 0.000 2.238 157 E HA 0.321 4.669 4.350 -0.004 0.000 0.267 157 E C 0.164 176.802 176.600 0.064 0.000 0.887 157 E CA -0.515 55.878 56.400 -0.011 0.000 0.769 157 E CB 1.934 31.628 29.700 -0.011 0.000 1.187 157 E HN 0.758 nan 8.360 nan 0.000 0.416 158 G N 1.485 110.284 108.800 -0.002 0.000 2.283 158 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.280 158 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.280 158 G C 0.252 175.384 174.900 0.387 0.000 1.029 158 G CA 0.487 45.737 45.100 0.251 0.000 0.840 158 G HN 0.276 nan 8.290 nan 0.000 0.505 159 V N -0.204 120.018 119.914 0.514 0.000 2.649 159 V HA 0.412 4.530 4.120 -0.004 0.000 0.292 159 V C 1.052 177.173 176.094 0.045 0.000 1.055 159 V CA -0.576 61.845 62.300 0.202 0.000 1.023 159 V CB 1.822 33.654 31.823 0.015 0.000 0.992 159 V HN 0.241 nan 8.190 nan 0.000 0.480 160 V N 5.125 124.972 119.914 -0.112 0.000 2.465 160 V HA 0.377 4.495 4.120 -0.004 0.000 0.279 160 V C -0.404 175.519 176.094 -0.285 0.000 1.045 160 V CA -0.273 61.930 62.300 -0.162 0.000 0.938 160 V CB 0.966 32.742 31.823 -0.078 0.000 0.986 160 V HN 0.602 nan 8.190 nan 0.000 0.467 161 F N 4.978 124.811 119.950 -0.195 0.000 2.411 161 F HA 0.546 5.070 4.527 -0.004 0.000 0.352 161 F C 0.127 175.776 175.800 -0.252 0.000 1.123 161 F CA -0.530 57.351 58.000 -0.198 0.000 1.044 161 F CB 1.366 40.251 39.000 -0.193 0.000 1.135 161 F HN 0.216 nan 8.300 nan 0.000 0.461 162 L N 5.774 126.891 121.223 -0.176 0.000 2.262 162 L HA 0.419 4.757 4.340 -0.004 0.000 0.288 162 L C -0.740 175.894 176.870 -0.393 0.000 1.035 162 L CA -0.423 54.232 54.840 -0.308 0.000 0.820 162 L CB 0.779 42.550 42.059 -0.481 0.000 1.204 162 L HN 0.487 nan 8.230 nan 0.000 0.424 163 L N 3.374 124.538 121.223 -0.098 0.000 2.283 163 L HA 0.340 4.678 4.340 -0.004 0.000 0.281 163 L C -1.038 176.004 176.870 0.287 0.000 1.033 163 L CA -0.360 54.498 54.840 0.030 0.000 0.848 163 L CB 0.770 42.856 42.059 0.046 0.000 1.226 163 L HN 0.551 nan 8.230 nan 0.000 0.429 164 W N 3.497 124.873 121.300 0.126 0.000 2.283 164 W HA 0.625 5.281 4.660 -0.006 0.000 0.317 164 W C 0.743 177.367 176.519 0.175 0.000 1.042 164 W CA -0.788 56.614 57.345 0.095 0.000 1.348 164 W CB 1.029 30.472 29.460 -0.028 0.000 1.216 164 W HN 0.661 nan 8.180 nan 0.000 0.404 165 G N 1.440 110.451 108.800 0.351 0.000 2.690 165 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.686 165 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.686 165 G C 0.682 175.712 174.900 0.216 0.000 1.277 165 G CA -0.381 44.893 45.100 0.291 0.000 0.799 165 G HN 0.280 nan 8.290 nan 0.000 0.613 166 S N -0.352 115.444 115.700 0.160 0.000 2.368 166 S HA -0.149 4.319 4.470 -0.004 0.000 0.225 166 S C 1.807 176.478 174.600 0.119 0.000 1.030 166 S CA 2.098 60.366 58.200 0.114 0.000 0.999 166 S CB -0.386 62.864 63.200 0.083 0.000 0.844 166 S HN 0.945 nan 8.310 nan 0.000 0.459 167 H N 1.624 120.736 119.070 0.069 0.000 2.290 167 H HA -0.060 4.496 4.556 -0.001 0.000 0.298 167 H C 2.091 177.459 175.328 0.066 0.000 1.087 167 H CA 1.882 57.965 56.048 0.059 0.000 1.291 167 H CB -0.470 29.331 29.762 0.065 0.000 1.369 167 H HN 0.330 nan 8.280 nan 0.000 0.492 168 A N 0.125 123.064 122.820 0.199 0.000 1.930 168 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 168 A C 2.302 179.901 177.584 0.025 0.000 1.175 168 A CA 1.619 53.726 52.037 0.117 0.000 0.627 168 A CB -0.525 18.591 19.000 0.193 0.000 0.815 168 A HN 0.642 nan 8.150 nan 0.000 0.443 169 Q N -0.632 119.198 119.800 0.051 0.000 2.124 169 Q HA -0.162 4.176 4.340 -0.004 0.000 0.202 169 Q C 2.178 178.151 176.000 -0.047 0.000 0.977 169 Q CA 1.730 57.539 55.803 0.009 0.000 0.850 169 Q CB -0.136 28.627 28.738 0.040 0.000 0.901 169 Q HN 0.663 nan 8.270 nan 0.000 0.429 170 K N 0.722 121.082 120.400 -0.068 0.000 2.057 170 K HA -0.197 4.121 4.320 -0.004 0.000 0.206 170 K C 1.982 178.505 176.600 -0.129 0.000 1.050 170 K CA 1.152 57.380 56.287 -0.098 0.000 0.935 170 K CB 0.061 32.494 32.500 -0.111 0.000 0.715 170 K HN -0.127 nan 8.250 nan 0.000 0.439 171 K N -0.217 120.079 120.400 -0.174 0.000 2.160 171 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 171 K C 1.421 177.941 176.600 -0.133 0.000 1.047 171 K CA 1.644 57.835 56.287 -0.159 0.000 0.930 171 K CB -0.209 32.195 32.500 -0.159 0.000 0.720 171 K HN 0.285 nan 8.250 nan 0.000 0.450 172 G N -1.538 107.178 108.800 -0.139 0.000 3.337 172 G HA2 0.213 4.171 3.960 -0.004 0.000 0.246 172 G HA3 0.213 4.171 3.960 -0.004 0.000 0.246 172 G C 1.165 175.941 174.900 -0.205 0.000 1.131 172 G CA 0.301 45.275 45.100 -0.211 0.000 0.773 172 G HN 0.299 nan 8.290 nan 0.000 0.544 173 A N 1.541 124.276 122.820 -0.142 0.000 1.986 173 A HA -0.107 4.211 4.320 -0.004 0.000 0.220 173 A C 2.259 179.770 177.584 -0.121 0.000 1.171 173 A CA 1.596 53.563 52.037 -0.116 0.000 0.640 173 A CB -0.359 18.590 19.000 -0.085 0.000 0.811 173 A HN 0.823 nan 8.150 nan 0.000 0.451 174 I N -2.621 117.871 120.570 -0.130 0.000 2.830 174 I HA 0.147 4.315 4.170 -0.004 0.000 0.263 174 I C 0.528 176.563 176.117 -0.137 0.000 1.230 174 I CA 0.189 61.422 61.300 -0.112 0.000 1.480 174 I CB -0.329 37.613 38.000 -0.096 0.000 1.095 174 I HN 0.096 nan 8.210 nan 0.000 0.455 175 I N 2.820 123.257 120.570 -0.223 0.000 2.556 175 I HA -0.024 4.143 4.170 -0.004 0.000 0.284 175 I C 0.426 176.463 176.117 -0.134 0.000 1.114 175 I CA 0.067 61.203 61.300 -0.272 0.000 1.418 175 I CB 0.070 37.709 38.000 -0.602 0.000 1.394 175 I HN 0.110 nan 8.210 nan 0.000 0.552 176 D N 6.694 127.082 120.400 -0.020 0.000 2.368 176 D HA -0.050 4.588 4.640 -0.004 0.000 0.268 176 D C 0.663 176.982 176.300 0.032 0.000 1.298 176 D CA 0.512 54.531 54.000 0.031 0.000 0.938 176 D CB 0.624 41.476 40.800 0.085 0.000 1.101 176 D HN 0.404 nan 8.370 nan 0.000 0.509 177 K N 2.319 122.710 120.400 -0.015 0.000 2.444 177 K HA -0.025 4.293 4.320 -0.004 0.000 0.193 177 K C 1.158 177.761 176.600 0.006 0.000 1.024 177 K CA 0.386 56.654 56.287 -0.032 0.000 1.077 177 K CB 0.470 32.933 32.500 -0.062 0.000 0.833 177 K HN 0.413 nan 8.250 nan 0.000 0.517 178 Q N -0.910 118.906 119.800 0.026 0.000 2.394 178 Q HA 0.132 4.470 4.340 -0.004 0.000 0.218 178 Q C 1.544 177.583 176.000 0.066 0.000 0.907 178 Q CA 0.401 56.238 55.803 0.056 0.000 0.919 178 Q CB 0.317 29.079 28.738 0.040 0.000 1.051 178 Q HN 0.032 nan 8.270 nan 0.000 0.538 179 R N -0.616 119.880 120.500 -0.006 0.000 2.173 179 R HA 0.148 4.486 4.340 -0.004 0.000 0.208 179 R C 0.034 176.161 176.300 -0.289 0.000 1.035 179 R CA 0.643 56.657 56.100 -0.142 0.000 1.004 179 R CB 0.337 30.506 30.300 -0.218 0.000 0.917 179 R HN 0.317 nan 8.270 nan 0.000 0.462 180 H N -2.463 116.657 119.070 0.084 0.000 2.812 180 H HA 0.277 4.832 4.556 -0.003 0.000 0.355 180 H C -1.142 174.105 175.328 -0.135 0.000 1.207 180 H CA -0.808 55.279 56.048 0.066 0.000 1.217 180 H CB 1.438 31.306 29.762 0.178 0.000 1.874 180 H HN -0.111 nan 8.280 nan 0.000 0.581 181 H N 0.481 119.349 119.070 -0.336 0.000 2.595 181 H HA 0.431 4.985 4.556 -0.003 0.000 0.313 181 H C -1.469 173.660 175.328 -0.330 0.000 1.023 181 H CA -0.576 55.033 56.048 -0.733 0.000 1.218 181 H CB 0.268 28.971 29.762 -1.764 0.000 1.403 181 H HN 0.244 nan 8.280 nan 0.000 0.477 182 V N 7.481 127.094 119.914 -0.503 0.000 2.370 182 V HA 0.290 4.408 4.120 -0.004 0.000 0.283 182 V C -0.189 175.647 176.094 -0.430 0.000 1.023 182 V CA -0.673 61.432 62.300 -0.325 0.000 0.857 182 V CB 1.154 32.843 31.823 -0.223 0.000 0.985 182 V HN 0.626 nan 8.190 nan 0.000 0.443 183 L N 5.519 126.518 121.223 -0.374 0.000 2.341 183 L HA 0.628 4.966 4.340 -0.004 0.000 0.278 183 L C -0.164 176.641 176.870 -0.109 0.000 1.005 183 L CA -0.628 53.958 54.840 -0.425 0.000 0.818 183 L CB 1.910 43.444 42.059 -0.875 0.000 1.259 183 L HN 0.536 nan 8.230 nan 0.000 0.418 184 K N 2.448 122.899 120.400 0.086 0.000 2.259 184 K HA 0.912 5.229 4.320 -0.004 0.000 0.252 184 K C -0.913 175.891 176.600 0.341 0.000 0.936 184 K CA -0.619 55.817 56.287 0.248 0.000 0.810 184 K CB 2.615 35.175 32.500 0.099 0.000 1.143 184 K HN 0.668 nan 8.250 nan 0.000 0.427 185 A N 2.874 125.870 122.820 0.294 0.000 2.606 185 A HA 0.614 4.932 4.320 -0.004 0.000 0.293 185 A C -2.929 174.709 177.584 0.089 0.000 1.082 185 A CA -1.615 50.449 52.037 0.044 0.000 0.685 185 A CB 1.274 20.063 19.000 -0.352 0.000 1.284 185 A HN 0.389 nan 8.150 nan 0.000 0.408 186 P HA 0.070 nan 4.420 nan 0.000 0.269 186 P C -0.464 176.862 177.300 0.043 0.000 1.217 186 P CA 0.127 63.259 63.100 0.055 0.000 0.783 186 P CB 0.226 31.931 31.700 0.007 0.000 0.898 187 H N 4.236 123.292 119.070 -0.025 0.000 2.790 187 H HA 0.034 4.590 4.556 -0.000 0.000 0.358 187 H C -1.414 173.656 175.328 -0.429 0.000 1.103 187 H CA -1.292 54.699 56.048 -0.096 0.000 1.426 187 H CB 0.709 30.487 29.762 0.027 0.000 1.424 187 H HN 0.288 nan 8.280 nan 0.000 0.599 188 P HA -0.070 nan 4.420 nan 0.000 0.242 188 P C 0.375 177.338 177.300 -0.562 0.000 1.197 188 P CA 0.145 62.388 63.100 -1.429 0.000 0.765 188 P CB 0.049 30.541 31.700 -2.014 0.000 0.936 189 S N 0.590 116.323 115.700 0.055 0.000 2.593 189 S HA 0.180 4.648 4.470 -0.004 0.000 0.269 189 S C -1.401 173.189 174.600 -0.016 0.000 1.334 189 S CA -0.901 57.353 58.200 0.089 0.000 1.015 189 S CB 0.491 63.795 63.200 0.173 0.000 0.912 189 S HN -0.169 nan 8.310 nan 0.000 0.541 190 P HA -0.107 nan 4.420 nan 0.000 0.217 190 P C 1.210 178.549 177.300 0.064 0.000 1.148 190 P CA 1.227 64.360 63.100 0.056 0.000 0.834 190 P CB -0.121 31.620 31.700 0.069 0.000 0.783 191 L N -1.365 119.882 121.223 0.039 0.000 2.201 191 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 191 L C 1.865 178.755 176.870 0.033 0.000 1.105 191 L CA 1.873 56.733 54.840 0.034 0.000 0.775 191 L CB -0.674 41.393 42.059 0.014 0.000 0.913 191 L HN 0.137 nan 8.230 nan 0.000 0.440 192 S N -2.666 113.044 115.700 0.017 0.000 2.728 192 S HA 0.293 4.761 4.470 -0.004 0.000 0.257 192 S C 1.723 176.287 174.600 -0.061 0.000 1.060 192 S CA 0.154 58.357 58.200 0.005 0.000 1.126 192 S CB 0.385 63.598 63.200 0.022 0.000 1.099 192 S HN 0.143 nan 8.310 nan 0.000 0.617 193 A N 2.213 124.935 122.820 -0.162 0.000 1.933 193 A HA -0.097 4.221 4.320 -0.004 0.000 0.218 193 A C 1.853 179.162 177.584 -0.459 0.000 1.175 193 A CA 1.378 53.129 52.037 -0.477 0.000 0.628 193 A CB -0.998 17.503 19.000 -0.832 0.000 0.814 193 A HN 0.685 nan 8.150 nan 0.000 0.444 194 H N -0.763 118.265 119.070 -0.069 0.000 2.547 194 H HA 0.112 4.665 4.556 -0.005 0.000 0.266 194 H C 0.442 175.809 175.328 0.065 0.000 0.988 194 H CA 0.509 56.639 56.048 0.136 0.000 1.147 194 H CB 0.135 30.006 29.762 0.182 0.000 1.365 194 H HN 0.484 nan 8.280 nan 0.000 0.589 195 R N -0.103 120.451 120.500 0.089 0.000 2.831 195 R HA 0.231 4.569 4.340 -0.004 0.000 0.337 195 R C 0.711 177.015 176.300 0.006 0.000 1.200 195 R CA 0.244 56.377 56.100 0.054 0.000 1.088 195 R CB 0.828 31.155 30.300 0.045 0.000 1.397 195 R HN 0.286 nan 8.270 nan 0.000 0.581 196 G N 0.200 108.985 108.800 -0.024 0.000 2.260 196 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.179 196 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.179 196 G C 0.400 175.192 174.900 -0.180 0.000 1.002 196 G CA -0.279 44.778 45.100 -0.072 0.000 0.677 196 G HN 0.374 nan 8.290 nan 0.000 0.486 197 F N 1.728 121.441 119.950 -0.394 0.000 2.084 197 F HA 0.429 4.956 4.527 -0.001 0.000 0.296 197 F C 1.040 176.544 175.800 -0.493 0.000 1.111 197 F CA 0.392 58.029 58.000 -0.605 0.000 1.224 197 F CB -0.116 38.385 39.000 -0.832 0.000 0.991 197 F HN -0.016 nan 8.300 nan 0.000 0.471 198 F N 1.488 121.272 119.950 -0.278 0.000 2.543 198 F HA 0.392 4.917 4.527 -0.003 0.000 0.375 198 F C 1.394 177.026 175.800 -0.280 0.000 1.075 198 F CA 0.011 57.824 58.000 -0.312 0.000 1.225 198 F CB 0.079 38.955 39.000 -0.207 0.000 1.099 198 F HN 0.317 nan 8.300 nan 0.000 0.561 199 G N 0.907 109.644 108.800 -0.106 0.000 2.195 199 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.224 199 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.224 199 G C 1.154 175.939 174.900 -0.192 0.000 0.990 199 G CA 0.046 45.078 45.100 -0.113 0.000 0.639 199 G HN 1.012 nan 8.290 nan 0.000 0.514 200 C N -0.331 118.737 119.300 -0.387 0.000 2.448 200 C HA 0.339 4.797 4.460 -0.004 0.000 0.280 200 C C 1.787 176.641 174.990 -0.225 0.000 1.398 200 C CA 1.090 59.856 59.018 -0.420 0.000 1.774 200 C CB -1.227 25.976 27.740 -0.896 0.000 1.888 200 C HN 1.075 nan 8.230 nan 0.000 0.519 201 N N -0.238 118.317 118.700 -0.242 0.000 2.714 201 N HA -0.268 4.470 4.740 -0.004 0.000 0.250 201 N C 0.366 175.855 175.510 -0.035 0.000 1.117 201 N CA 0.676 53.670 53.050 -0.093 0.000 0.719 201 N CB -1.055 37.414 38.487 -0.030 0.000 1.081 201 N HN 0.749 nan 8.380 nan 0.000 0.557 202 H N -0.683 118.160 119.070 -0.379 0.000 2.421 202 H HA -0.054 4.500 4.556 -0.003 0.000 0.298 202 H C 1.396 176.452 175.328 -0.454 0.000 1.087 202 H CA 1.758 57.560 56.048 -0.410 0.000 1.330 202 H CB -0.292 29.186 29.762 -0.475 0.000 1.388 202 H HN 0.405 nan 8.280 nan 0.000 0.526 203 F N -0.771 119.070 119.950 -0.181 0.000 2.163 203 F HA -0.113 4.411 4.527 -0.005 0.000 0.297 203 F C 2.532 178.305 175.800 -0.044 0.000 1.094 203 F CA 0.604 58.334 58.000 -0.450 0.000 1.290 203 F CB -0.826 37.536 39.000 -1.062 0.000 1.017 203 F HN -0.067 nan 8.300 nan 0.000 0.483 204 V N 0.368 120.358 119.914 0.125 0.000 2.307 204 V HA -0.259 3.859 4.120 -0.004 0.000 0.245 204 V C 2.393 178.580 176.094 0.155 0.000 1.045 204 V CA 1.517 63.909 62.300 0.153 0.000 1.024 204 V CB -0.743 31.138 31.823 0.096 0.000 0.651 204 V HN 0.305 nan 8.190 nan 0.000 0.449 205 L N 0.223 121.510 121.223 0.107 0.000 2.079 205 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 205 L C 2.741 179.716 176.870 0.176 0.000 1.081 205 L CA 1.573 56.486 54.840 0.123 0.000 0.752 205 L CB -0.822 41.281 42.059 0.074 0.000 0.896 205 L HN 0.370 nan 8.230 nan 0.000 0.433 206 A N 0.123 123.044 122.820 0.169 0.000 1.902 206 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 206 A C 2.073 179.831 177.584 0.290 0.000 1.181 206 A CA 1.986 54.164 52.037 0.235 0.000 0.623 206 A CB -0.527 18.639 19.000 0.278 0.000 0.818 206 A HN 0.416 nan 8.150 nan 0.000 0.443 207 N N -0.254 118.625 118.700 0.299 0.000 2.142 207 N HA -0.124 4.614 4.740 -0.004 0.000 0.186 207 N C 1.953 177.570 175.510 0.178 0.000 1.023 207 N CA 1.514 54.706 53.050 0.236 0.000 0.852 207 N CB -0.444 38.201 38.487 0.263 0.000 0.998 207 N HN 0.662 nan 8.380 nan 0.000 0.424 208 Q N -0.529 119.378 119.800 0.178 0.000 2.050 208 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 208 Q C 1.928 178.017 176.000 0.148 0.000 0.980 208 Q CA 0.963 56.845 55.803 0.132 0.000 0.840 208 Q CB -0.274 28.536 28.738 0.120 0.000 0.898 208 Q HN 0.535 nan 8.270 nan 0.000 0.424 209 W N 1.655 122.958 121.300 0.005 0.000 2.318 209 W HA -0.233 4.425 4.660 -0.003 0.000 0.313 209 W C 1.501 178.080 176.519 0.101 0.000 1.221 209 W CA 1.337 58.670 57.345 -0.020 0.000 1.266 209 W CB -0.372 28.954 29.460 -0.222 0.000 1.150 209 W HN 0.172 nan 8.180 nan 0.000 0.496 210 L N 0.612 121.972 121.223 0.228 0.000 2.046 210 L HA -0.240 4.097 4.340 -0.004 0.000 0.208 210 L C 2.552 179.433 176.870 0.018 0.000 1.077 210 L CA 1.873 56.776 54.840 0.105 0.000 0.747 210 L CB -0.931 41.196 42.059 0.115 0.000 0.896 210 L HN -0.044 nan 8.230 nan 0.000 0.432 211 E N -0.126 120.087 120.200 0.022 0.000 2.051 211 E HA -0.256 4.092 4.350 -0.004 0.000 0.192 211 E C 2.114 178.665 176.600 -0.082 0.000 0.991 211 E CA 1.100 57.490 56.400 -0.016 0.000 0.799 211 E CB -0.042 29.660 29.700 0.003 0.000 0.748 211 E HN 0.488 nan 8.360 nan 0.000 0.449 212 Q N -0.539 119.182 119.800 -0.132 0.000 2.541 212 Q HA -0.119 4.219 4.340 -0.004 0.000 0.215 212 Q C 0.416 176.073 176.000 -0.571 0.000 0.977 212 Q CA 0.767 56.386 55.803 -0.307 0.000 0.934 212 Q CB 0.083 28.614 28.738 -0.346 0.000 0.988 212 Q HN 0.418 nan 8.270 nan 0.000 0.521 213 H N -2.167 116.697 119.070 -0.344 0.000 2.785 213 H HA 0.270 4.824 4.556 -0.003 0.000 0.268 213 H C 0.772 175.993 175.328 -0.178 0.000 1.153 213 H CA 0.322 56.185 56.048 -0.309 0.000 1.111 213 H CB 1.280 30.784 29.762 -0.430 0.000 1.633 213 H HN 0.250 nan 8.280 nan 0.000 0.576 214 G N 0.597 109.361 108.800 -0.061 0.000 2.143 214 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.249 214 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.249 214 G C -0.014 174.873 174.900 -0.021 0.000 0.981 214 G CA -0.100 44.975 45.100 -0.043 0.000 0.665 214 G HN 0.415 nan 8.290 nan 0.000 0.528 215 E N 0.417 120.610 120.200 -0.011 0.000 2.242 215 E HA 0.431 4.779 4.350 -0.004 0.000 0.275 215 E C 0.110 176.706 176.600 -0.007 0.000 1.002 215 E CA -0.476 55.921 56.400 -0.004 0.000 0.841 215 E CB 1.056 30.761 29.700 0.008 0.000 1.109 215 E HN 0.084 nan 8.360 nan 0.000 0.394 216 T N 4.305 118.851 114.554 -0.014 0.000 2.928 216 T HA 0.101 4.448 4.350 -0.004 0.000 0.305 216 T C -2.031 172.651 174.700 -0.030 0.000 1.035 216 T CA -0.912 61.175 62.100 -0.021 0.000 1.145 216 T CB 0.331 69.183 68.868 -0.028 0.000 0.963 216 T HN 0.291 nan 8.240 nan 0.000 0.545 217 P HA 0.252 nan 4.420 nan 0.000 0.274 217 P C -0.404 176.810 177.300 -0.143 0.000 1.256 217 P CA -0.632 62.444 63.100 -0.040 0.000 0.795 217 P CB 0.540 32.246 31.700 0.011 0.000 1.038 218 I N 1.271 121.663 120.570 -0.297 0.000 2.441 218 I HA 0.078 4.246 4.170 -0.004 0.000 0.287 218 I C 0.821 176.584 176.117 -0.591 0.000 1.049 218 I CA -0.105 60.816 61.300 -0.633 0.000 1.381 218 I CB -0.311 36.877 38.000 -1.353 0.000 1.409 218 I HN 0.344 nan 8.210 nan 0.000 0.523 219 D N 5.987 126.167 120.400 -0.366 0.000 2.402 219 D HA 0.034 4.672 4.640 -0.004 0.000 0.235 219 D C 0.521 176.748 176.300 -0.123 0.000 1.226 219 D CA -0.170 53.747 54.000 -0.139 0.000 0.918 219 D CB 0.192 40.979 40.800 -0.021 0.000 1.043 219 D HN 0.383 nan 8.370 nan 0.000 0.506 220 W N 2.776 124.100 121.300 0.040 0.000 3.077 220 W HA 0.101 4.759 4.660 -0.004 0.000 0.245 220 W C 1.014 177.870 176.519 0.561 0.000 1.316 220 W CA -0.736 56.601 57.345 -0.013 0.000 1.537 220 W CB -0.117 29.227 29.460 -0.193 0.000 1.131 220 W HN 0.310 nan 8.180 nan 0.000 0.695 221 M N 3.949 123.915 119.600 0.609 0.000 2.266 221 M HA 0.179 4.657 4.480 -0.004 0.000 0.340 221 M C -2.116 174.409 176.300 0.374 0.000 1.486 221 M CA -2.238 53.273 55.300 0.351 0.000 1.209 221 M CB 0.056 32.676 32.600 0.034 0.000 1.714 221 M HN -0.300 nan 8.290 nan 0.000 0.459 222 P HA 0.286 nan 4.420 nan 0.000 0.277 222 P C -1.325 176.186 177.300 0.351 0.000 1.240 222 P CA -0.415 62.894 63.100 0.350 0.000 0.798 222 P CB 0.858 32.625 31.700 0.113 0.000 0.979 223 V N 0.777 120.882 119.914 0.317 0.000 2.789 223 V HA 0.472 4.590 4.120 -0.004 0.000 0.311 223 V C -0.392 175.741 176.094 0.066 0.000 1.073 223 V CA -1.177 61.246 62.300 0.205 0.000 0.921 223 V CB 1.656 33.548 31.823 0.116 0.000 1.009 223 V HN 0.318 nan 8.190 nan 0.000 0.426 224 L N 5.341 126.450 121.223 -0.190 0.000 2.426 224 L HA 0.410 4.748 4.340 -0.004 0.000 0.271 224 L C -1.587 175.220 176.870 -0.105 0.000 1.169 224 L CA -1.457 53.221 54.840 -0.269 0.000 0.836 224 L CB 1.016 42.825 42.059 -0.416 0.000 1.112 224 L HN 0.594 nan 8.230 nan 0.000 0.465 225 P HA -0.020 nan 4.420 nan 0.000 0.263 225 P C -0.587 176.663 177.300 -0.083 0.000 1.168 225 P CA -0.081 62.978 63.100 -0.067 0.000 0.759 225 P CB 0.507 32.148 31.700 -0.098 0.000 0.782 226 A N 3.025 125.813 122.820 -0.053 0.000 2.257 226 A HA 0.259 4.577 4.320 -0.004 0.000 0.289 226 A C 0.374 177.928 177.584 -0.049 0.000 1.095 226 A CA -0.556 51.451 52.037 -0.049 0.000 0.836 226 A CB 0.225 19.207 19.000 -0.031 0.000 1.111 226 A HN 0.591 nan 8.150 nan 0.000 0.497 227 E N 0.045 120.219 120.200 -0.044 0.000 2.349 227 E HA 0.447 4.795 4.350 -0.004 0.000 0.265 227 E C -0.461 176.123 176.600 -0.027 0.000 1.064 227 E CA -0.082 56.296 56.400 -0.038 0.000 0.886 227 E CB 1.056 30.735 29.700 -0.036 0.000 1.036 227 E HN 0.522 nan 8.360 nan 0.000 0.413 228 S N 0.931 116.616 115.700 -0.024 0.000 2.715 228 S HA 0.255 4.723 4.470 -0.004 0.000 0.307 228 S C -0.355 174.235 174.600 -0.015 0.000 1.119 228 S CA -0.918 57.271 58.200 -0.017 0.000 0.937 228 S CB 1.441 64.632 63.200 -0.015 0.000 1.150 228 S HN 0.361 nan 8.310 nan 0.000 0.521 229 E N 0.000 120.193 120.200 -0.012 0.000 2.725 229 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 229 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 229 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440