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 3ip2_1_A DATA FIRST_RESID 2 DATA SEQUENCE EELIKEDMHM KLYMEGTVNN HHFKCTSEGE GKPYEGTQTG RIKVVEGGPL DATA SEQUENCE PFAFDILATC FXXXSKTFIN HTQGIPDFFK QSFPEGFTWE RVTTYEDGGV DATA SEQUENCE LTATQDTSLQ DGCLIYNVKI RGVNFPSNGP VMQKKTLGWE ASTEMLYPAD DATA SEQUENCE GGLEGRCDMA LKLVGGGHLI CNLKTTYRSK KPAKNLKMPG VYFVDRRLER DATA SEQUENCE IKEADNETYV EQHEVAVARY CDLPSKLGHK L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.675 176.600 0.125 0.000 1.382 2 E CA 0.000 56.490 56.400 0.150 0.000 0.976 2 E CB 0.000 29.784 29.700 0.140 0.000 0.812 3 E N 2.138 122.386 120.200 0.080 0.000 2.338 3 E HA -0.077 4.272 4.350 -0.002 0.000 0.197 3 E C 1.548 178.172 176.600 0.041 0.000 1.007 3 E CA 0.985 57.415 56.400 0.050 0.000 0.849 3 E CB -0.166 29.554 29.700 0.032 0.000 0.774 3 E HN 0.285 nan 8.360 nan 0.000 0.506 4 L N 0.471 121.718 121.223 0.040 0.000 2.341 4 L HA 0.097 4.436 4.340 -0.002 0.000 0.214 4 L C 0.565 177.395 176.870 -0.066 0.000 1.115 4 L CA -0.005 54.831 54.840 -0.007 0.000 0.820 4 L CB 0.021 42.083 42.059 0.006 0.000 0.944 4 L HN 0.212 nan 8.230 nan 0.000 0.452 5 I N 1.716 122.267 120.570 -0.032 0.000 2.291 5 I HA 0.164 4.332 4.170 -0.002 0.000 0.290 5 I C 0.282 176.483 176.117 0.140 0.000 1.050 5 I CA -0.102 61.163 61.300 -0.059 0.000 1.245 5 I CB 0.568 38.488 38.000 -0.134 0.000 1.405 5 I HN 0.088 nan 8.210 nan 0.000 0.478 6 K N 4.801 125.254 120.400 0.087 0.000 2.127 6 K HA 0.198 4.517 4.320 -0.002 0.000 0.240 6 K C 1.053 177.784 176.600 0.219 0.000 1.024 6 K CA -0.627 55.738 56.287 0.130 0.000 0.918 6 K CB 1.558 34.099 32.500 0.068 0.000 1.108 6 K HN 0.460 nan 8.250 nan 0.000 0.485 7 E N 0.701 120.997 120.200 0.161 0.000 2.153 7 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 7 E C -0.580 176.123 176.600 0.173 0.000 0.988 7 E CA 1.161 57.677 56.400 0.193 0.000 0.811 7 E CB 0.348 30.096 29.700 0.080 0.000 0.746 7 E HN 0.352 nan 8.360 nan 0.000 0.466 8 D N 0.243 120.719 120.400 0.127 0.000 2.375 8 D HA 0.350 4.989 4.640 -0.002 0.000 0.247 8 D C -0.489 175.879 176.300 0.113 0.000 1.061 8 D CA -0.234 53.834 54.000 0.114 0.000 0.834 8 D CB 1.807 42.658 40.800 0.085 0.000 1.247 8 D HN 0.052 nan 8.370 nan 0.000 0.489 9 M N 1.145 120.826 119.600 0.135 0.000 2.484 9 M HA 0.223 4.702 4.480 -0.002 0.000 0.289 9 M C -0.866 175.529 176.300 0.159 0.000 1.206 9 M CA -0.631 54.761 55.300 0.152 0.000 0.892 9 M CB 3.372 35.999 32.600 0.044 0.000 1.712 9 M HN 0.287 nan 8.290 nan 0.000 0.462 10 H N 2.730 121.885 119.070 0.140 0.000 2.508 10 H HA 0.737 5.291 4.556 -0.002 0.000 0.344 10 H C -0.781 174.593 175.328 0.078 0.000 1.192 10 H CA -0.454 55.655 56.048 0.102 0.000 1.290 10 H CB 1.786 31.575 29.762 0.045 0.000 1.571 10 H HN 0.637 nan 8.280 nan 0.000 0.555 11 M N 0.321 119.995 119.600 0.124 0.000 2.550 11 M HA 0.572 5.050 4.480 -0.002 0.000 0.292 11 M C -1.783 174.481 176.300 -0.060 0.000 1.221 11 M CA -0.967 54.293 55.300 -0.067 0.000 0.873 11 M CB 3.184 35.680 32.600 -0.173 0.000 1.727 11 M HN 0.283 nan 8.290 nan 0.000 0.459 12 K N 2.329 122.646 120.400 -0.137 0.000 2.427 12 K HA 0.784 5.103 4.320 -0.002 0.000 0.252 12 K C -1.898 174.688 176.600 -0.024 0.000 0.931 12 K CA -0.764 55.506 56.287 -0.029 0.000 0.793 12 K CB 3.449 35.956 32.500 0.012 0.000 1.211 12 K HN 0.829 nan 8.250 nan 0.000 0.426 13 L N 2.463 123.761 121.223 0.125 0.000 2.401 13 L HA 0.540 4.879 4.340 -0.002 0.000 0.266 13 L C -1.801 175.238 176.870 0.283 0.000 0.991 13 L CA -0.840 54.146 54.840 0.244 0.000 0.818 13 L CB 1.521 43.812 42.059 0.386 0.000 1.321 13 L HN 0.712 nan 8.230 nan 0.000 0.413 14 Y N 5.495 125.880 120.300 0.142 0.000 2.409 14 Y HA 0.678 5.228 4.550 -0.001 0.000 0.343 14 Y C -0.982 174.966 175.900 0.080 0.000 0.973 14 Y CA -0.860 57.306 58.100 0.110 0.000 1.064 14 Y CB 1.814 40.312 38.460 0.062 0.000 1.207 14 Y HN 0.706 nan 8.280 nan 0.000 0.452 15 M N 5.990 125.128 119.600 -0.770 0.000 2.386 15 M HA 0.482 4.961 4.480 -0.002 0.000 0.293 15 M C -2.059 173.763 176.300 -0.797 0.000 1.120 15 M CA -0.374 54.590 55.300 -0.560 0.000 0.909 15 M CB 2.064 34.525 32.600 -0.232 0.000 1.661 15 M HN 0.878 nan 8.290 nan 0.000 0.452 16 E N 2.884 122.758 120.200 -0.544 0.000 2.340 16 E HA 0.842 5.191 4.350 -0.002 0.000 0.273 16 E C -1.262 175.028 176.600 -0.517 0.000 0.891 16 E CA -0.696 55.416 56.400 -0.480 0.000 0.757 16 E CB 2.619 32.201 29.700 -0.197 0.000 1.231 16 E HN 0.964 nan 8.360 nan 0.000 0.439 17 G N 2.131 110.459 108.800 -0.786 0.000 2.428 17 G HA2 0.367 4.326 3.960 -0.002 0.000 0.304 17 G HA3 0.367 4.326 3.960 -0.002 0.000 0.304 17 G C -1.421 173.194 174.900 -0.475 0.000 1.303 17 G CA -0.689 44.054 45.100 -0.596 0.000 0.825 17 G HN 0.530 nan 8.290 nan 0.000 0.484 18 T N 0.374 114.897 114.554 -0.051 0.000 2.912 18 T HA 0.513 4.862 4.350 -0.002 0.000 0.299 18 T C -1.362 173.445 174.700 0.178 0.000 1.052 18 T CA -0.325 61.858 62.100 0.139 0.000 0.996 18 T CB 2.332 71.246 68.868 0.078 0.000 1.070 18 T HN 0.081 nan 8.240 nan 0.000 0.465 19 V N 3.957 123.945 119.914 0.124 0.000 2.525 19 V HA 0.149 4.267 4.120 -0.002 0.000 0.299 19 V C -0.799 175.237 176.094 -0.096 0.000 1.034 19 V CA -0.903 61.284 62.300 -0.189 0.000 0.863 19 V CB 1.617 32.855 31.823 -0.975 0.000 0.999 19 V HN 0.643 nan 8.190 nan 0.000 0.423 20 N N 5.965 124.656 118.700 -0.016 0.000 2.669 20 N HA -0.247 4.491 4.740 -0.002 0.000 0.266 20 N C 0.748 176.265 175.510 0.012 0.000 1.024 20 N CA 1.308 54.376 53.050 0.030 0.000 0.766 20 N CB -0.835 37.679 38.487 0.045 0.000 0.898 20 N HN 1.037 nan 8.380 nan 0.000 0.548 21 N N -1.661 117.011 118.700 -0.046 0.000 2.815 21 N HA -0.331 4.408 4.740 -0.002 0.000 0.247 21 N C -0.962 174.410 175.510 -0.230 0.000 1.030 21 N CA 1.669 54.637 53.050 -0.137 0.000 0.881 21 N CB -1.778 36.700 38.487 -0.015 0.000 1.134 21 N HN 0.814 nan 8.380 nan 0.000 0.582 22 H N 1.059 120.011 119.070 -0.195 0.000 2.541 22 H HA 0.270 4.826 4.556 -0.000 0.000 0.316 22 H C -0.436 174.895 175.328 0.004 0.000 1.043 22 H CA -0.311 55.696 56.048 -0.068 0.000 1.232 22 H CB 0.468 30.318 29.762 0.146 0.000 1.406 22 H HN 0.292 nan 8.280 nan 0.000 0.469 23 H N 6.529 125.537 119.070 -0.104 0.000 2.467 23 H HA 0.185 4.740 4.556 -0.001 0.000 0.331 23 H C -0.216 175.185 175.328 0.122 0.000 1.120 23 H CA -0.246 55.818 56.048 0.027 0.000 1.270 23 H CB 1.067 30.794 29.762 -0.059 0.000 1.466 23 H HN 0.523 nan 8.280 nan 0.000 0.504 24 F N -0.833 119.201 119.950 0.140 0.000 2.686 24 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 24 F C -1.516 174.339 175.800 0.091 0.000 1.128 24 F CA -1.191 56.891 58.000 0.136 0.000 0.946 24 F CB 1.701 40.842 39.000 0.234 0.000 1.336 24 F HN 0.186 nan 8.300 nan 0.000 0.457 25 K N 1.244 121.741 120.400 0.162 0.000 2.435 25 K HA 0.785 5.104 4.320 -0.002 0.000 0.251 25 K C -1.819 174.894 176.600 0.189 0.000 0.954 25 K CA -0.754 55.533 56.287 -0.000 0.000 0.820 25 K CB 2.409 34.917 32.500 0.014 0.000 1.292 25 K HN 0.828 nan 8.250 nan 0.000 0.436 26 C N 1.009 120.366 119.300 0.095 0.000 2.889 26 C HA 0.604 5.062 4.460 -0.002 0.000 0.307 26 C C -0.488 174.597 174.990 0.160 0.000 1.251 26 C CA -0.662 58.502 59.018 0.243 0.000 1.593 26 C CB 1.672 29.705 27.740 0.488 0.000 2.104 26 C HN 0.999 nan 8.230 nan 0.000 0.476 27 T N -0.376 114.323 114.554 0.240 0.000 2.906 27 T HA 0.752 5.100 4.350 -0.002 0.000 0.295 27 T C -0.804 174.044 174.700 0.246 0.000 1.075 27 T CA -0.192 62.056 62.100 0.248 0.000 1.005 27 T CB 1.568 70.574 68.868 0.231 0.000 1.136 27 T HN 0.644 nan 8.240 nan 0.000 0.498 28 S N 1.556 117.399 115.700 0.239 0.000 2.607 28 S HA 0.693 5.161 4.470 -0.002 0.000 0.273 28 S C -1.875 172.807 174.600 0.137 0.000 1.148 28 S CA -0.916 57.385 58.200 0.168 0.000 0.833 28 S CB 2.319 65.633 63.200 0.190 0.000 1.130 28 S HN 0.923 nan 8.310 nan 0.000 0.470 29 E N 0.075 120.332 120.200 0.095 0.000 2.366 29 E HA 0.841 5.189 4.350 -0.002 0.000 0.278 29 E C -0.128 176.508 176.600 0.060 0.000 0.923 29 E CA -0.913 55.536 56.400 0.082 0.000 0.761 29 E CB 1.291 31.047 29.700 0.092 0.000 1.231 29 E HN 1.119 nan 8.360 nan 0.000 0.443 30 G N 0.573 109.400 108.800 0.046 0.000 2.561 30 G HA2 0.612 4.571 3.960 -0.002 0.000 0.310 30 G HA3 0.612 4.571 3.960 -0.002 0.000 0.310 30 G C -1.602 173.266 174.900 -0.054 0.000 1.292 30 G CA -0.437 44.660 45.100 -0.006 0.000 0.811 30 G HN 0.811 nan 8.290 nan 0.000 0.482 31 E N -1.257 118.849 120.200 -0.158 0.000 2.429 31 E HA 0.701 5.049 4.350 -0.002 0.000 0.280 31 E C -0.380 176.080 176.600 -0.233 0.000 1.068 31 E CA -0.312 55.945 56.400 -0.239 0.000 0.837 31 E CB 1.375 30.802 29.700 -0.455 0.000 1.357 31 E HN 1.881 nan 8.360 nan 0.000 0.455 32 G N 0.083 108.847 108.800 -0.060 0.000 2.554 32 G HA2 0.501 4.460 3.960 -0.002 0.000 0.306 32 G HA3 0.501 4.460 3.960 -0.002 0.000 0.306 32 G C -1.608 173.490 174.900 0.330 0.000 1.320 32 G CA -0.933 44.187 45.100 0.035 0.000 0.800 32 G HN 0.288 nan 8.290 nan 0.000 0.481 33 K N 1.277 121.877 120.400 0.332 0.000 2.473 33 K HA 0.326 4.644 4.320 -0.002 0.000 0.246 33 K C -2.046 174.713 176.600 0.265 0.000 1.011 33 K CA -1.635 54.814 56.287 0.269 0.000 0.984 33 K CB 2.885 35.497 32.500 0.187 0.000 1.250 33 K HN 0.042 nan 8.250 nan 0.000 0.454 34 P HA -0.166 nan 4.420 nan 0.000 0.218 34 P C 0.341 177.472 177.300 -0.282 0.000 1.148 34 P CA 1.268 64.192 63.100 -0.294 0.000 0.822 34 P CB 0.105 31.367 31.700 -0.729 0.000 0.784 35 Y N -0.836 119.491 120.300 0.044 0.000 2.517 35 Y HA 0.017 4.566 4.550 -0.002 0.000 0.281 35 Y C 2.106 178.046 175.900 0.066 0.000 1.125 35 Y CA 0.525 58.657 58.100 0.053 0.000 1.283 35 Y CB -0.403 38.078 38.460 0.035 0.000 1.042 35 Y HN -0.064 nan 8.280 nan 0.000 0.547 36 E N -0.616 119.698 120.200 0.189 0.000 2.385 36 E HA 0.123 4.471 4.350 -0.002 0.000 0.194 36 E C 1.794 178.458 176.600 0.108 0.000 1.013 36 E CA 0.758 57.242 56.400 0.140 0.000 0.866 36 E CB -0.039 29.743 29.700 0.137 0.000 0.832 36 E HN 0.419 nan 8.360 nan 0.000 0.500 37 G N 2.528 111.394 108.800 0.109 0.000 2.136 37 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.242 37 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.242 37 G C 0.276 175.219 174.900 0.072 0.000 0.989 37 G CA 0.858 46.009 45.100 0.085 0.000 0.682 37 G HN 0.442 nan 8.290 nan 0.000 0.522 38 T N -2.005 112.610 114.554 0.102 0.000 2.856 38 T HA 0.681 5.029 4.350 -0.002 0.000 0.283 38 T C -0.365 174.284 174.700 -0.085 0.000 1.008 38 T CA -0.783 61.315 62.100 -0.002 0.000 0.997 38 T CB 1.856 70.803 68.868 0.131 0.000 0.992 38 T HN 0.410 nan 8.240 nan 0.000 0.454 39 Q N 3.268 122.853 119.800 -0.358 0.000 2.522 39 Q HA 0.433 4.771 4.340 -0.002 0.000 0.285 39 Q C -1.841 173.965 176.000 -0.322 0.000 0.982 39 Q CA -1.148 54.400 55.803 -0.424 0.000 0.805 39 Q CB 2.183 30.445 28.738 -0.792 0.000 1.457 39 Q HN 0.688 nan 8.270 nan 0.000 0.394 40 T N 0.795 115.244 114.554 -0.175 0.000 2.861 40 T HA 0.608 4.956 4.350 -0.002 0.000 0.287 40 T C -0.971 173.674 174.700 -0.092 0.000 1.003 40 T CA -0.976 61.095 62.100 -0.048 0.000 0.977 40 T CB 1.261 70.158 68.868 0.048 0.000 0.996 40 T HN 0.681 nan 8.240 nan 0.000 0.448 41 G N 2.855 111.613 108.800 -0.070 0.000 2.530 41 G HA2 0.550 4.509 3.960 -0.002 0.000 0.316 41 G HA3 0.550 4.509 3.960 -0.002 0.000 0.316 41 G C -1.091 173.736 174.900 -0.121 0.000 1.298 41 G CA -0.740 44.321 45.100 -0.065 0.000 0.948 41 G HN 0.508 nan 8.290 nan 0.000 0.486 42 R N 1.681 122.125 120.500 -0.095 0.000 2.295 42 R HA 0.516 4.855 4.340 -0.002 0.000 0.324 42 R C -0.719 175.475 176.300 -0.178 0.000 0.968 42 R CA -0.495 55.503 56.100 -0.171 0.000 0.837 42 R CB 1.869 32.195 30.300 0.043 0.000 1.133 42 R HN 0.403 nan 8.270 nan 0.000 0.450 43 I N 2.559 122.886 120.570 -0.404 0.000 2.474 43 I HA 0.344 4.513 4.170 -0.002 0.000 0.294 43 I C -0.292 175.729 176.117 -0.161 0.000 1.005 43 I CA -0.727 60.407 61.300 -0.277 0.000 1.113 43 I CB 1.934 39.629 38.000 -0.509 0.000 1.289 43 I HN 0.308 nan 8.210 nan 0.000 0.436 44 K N 6.161 126.603 120.400 0.069 0.000 2.292 44 K HA 0.589 4.908 4.320 -0.002 0.000 0.257 44 K C -1.059 175.657 176.600 0.194 0.000 0.940 44 K CA -0.813 55.566 56.287 0.152 0.000 0.811 44 K CB 2.404 35.017 32.500 0.187 0.000 1.120 44 K HN 0.488 nan 8.250 nan 0.000 0.428 45 V N 5.938 125.968 119.914 0.192 0.000 2.405 45 V HA 0.008 4.127 4.120 -0.002 0.000 0.264 45 V C 1.029 177.233 176.094 0.184 0.000 1.048 45 V CA 0.153 62.588 62.300 0.226 0.000 0.966 45 V CB 0.582 32.520 31.823 0.192 0.000 1.015 45 V HN 0.658 nan 8.190 nan 0.000 0.477 46 V N 2.036 122.066 119.914 0.193 0.000 3.578 46 V HA 0.393 4.511 4.120 -0.002 0.000 0.290 46 V C 0.130 176.315 176.094 0.152 0.000 1.376 46 V CA 0.163 62.559 62.300 0.160 0.000 1.083 46 V CB 0.411 32.333 31.823 0.165 0.000 0.911 46 V HN 0.529 nan 8.190 nan 0.000 0.433 47 E N 0.950 121.255 120.200 0.176 0.000 2.335 47 E HA 0.426 4.774 4.350 -0.002 0.000 0.280 47 E C -0.294 176.433 176.600 0.211 0.000 0.918 47 E CA -0.128 56.368 56.400 0.160 0.000 0.765 47 E CB 2.093 31.875 29.700 0.137 0.000 1.218 47 E HN 0.184 nan 8.360 nan 0.000 0.425 48 G N 1.879 110.786 108.800 0.179 0.000 2.143 48 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.249 48 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.249 48 G C 0.403 175.483 174.900 0.299 0.000 0.981 48 G CA -0.053 45.185 45.100 0.229 0.000 0.665 48 G HN 0.679 nan 8.290 nan 0.000 0.528 49 G N 0.280 109.189 108.800 0.181 0.000 2.444 49 G HA2 0.652 4.611 3.960 -0.002 0.000 0.268 49 G HA3 0.652 4.611 3.960 -0.002 0.000 0.268 49 G C -1.449 173.494 174.900 0.072 0.000 1.203 49 G CA -0.515 44.647 45.100 0.103 0.000 0.835 49 G HN 0.294 nan 8.290 nan 0.000 0.543 50 P HA 0.307 nan 4.420 nan 0.000 0.279 50 P C 0.047 177.247 177.300 -0.167 0.000 1.239 50 P CA -0.603 62.459 63.100 -0.062 0.000 0.789 50 P CB 1.013 32.666 31.700 -0.079 0.000 0.933 51 L N 4.382 125.415 121.223 -0.316 0.000 2.485 51 L HA 0.114 4.452 4.340 -0.002 0.000 0.275 51 L C -1.088 175.360 176.870 -0.704 0.000 1.207 51 L CA -1.182 53.224 54.840 -0.724 0.000 0.855 51 L CB 0.049 41.405 42.059 -1.171 0.000 1.114 51 L HN 0.354 nan 8.230 nan 0.000 0.485 52 P HA 0.035 nan 4.420 nan 0.000 0.257 52 P C -0.532 176.629 177.300 -0.231 0.000 1.281 52 P CA 0.386 63.254 63.100 -0.387 0.000 0.826 52 P CB -0.030 31.488 31.700 -0.304 0.000 1.237 53 F N -1.645 118.134 119.950 -0.284 0.000 2.631 53 F HA 0.826 5.349 4.527 -0.006 0.000 0.328 53 F C -0.283 175.394 175.800 -0.204 0.000 1.067 53 F CA -2.400 55.444 58.000 -0.261 0.000 0.969 53 F CB 0.330 39.113 39.000 -0.363 0.000 1.332 53 F HN -0.231 nan 8.300 nan 0.000 0.490 54 A N 1.455 124.311 122.820 0.060 0.000 2.492 54 A HA 0.181 4.499 4.320 -0.002 0.000 0.254 54 A C 0.528 178.189 177.584 0.128 0.000 1.091 54 A CA -0.283 51.773 52.037 0.032 0.000 0.768 54 A CB -0.637 18.367 19.000 0.007 0.000 1.028 54 A HN 0.966 nan 8.150 nan 0.000 0.498 55 F N 1.838 121.753 119.950 -0.059 0.000 2.269 55 F HA -0.184 4.340 4.527 -0.004 0.000 0.301 55 F C 1.546 177.443 175.800 0.161 0.000 1.082 55 F CA 2.101 60.108 58.000 0.012 0.000 1.360 55 F CB 0.122 39.091 39.000 -0.051 0.000 1.041 55 F HN 0.718 nan 8.300 nan 0.000 0.512 56 D N 1.027 121.621 120.400 0.323 0.000 2.203 56 D HA -0.253 4.386 4.640 -0.002 0.000 0.199 56 D C 2.224 178.839 176.300 0.526 0.000 0.997 56 D CA 1.999 56.225 54.000 0.377 0.000 0.863 56 D CB -0.554 40.264 40.800 0.030 0.000 0.928 56 D HN 0.601 nan 8.370 nan 0.000 0.458 57 I N -2.218 118.545 120.570 0.321 0.000 3.001 57 I HA -0.085 4.084 4.170 -0.002 0.000 0.268 57 I C 1.692 177.937 176.117 0.213 0.000 1.267 57 I CA 0.747 62.259 61.300 0.354 0.000 1.472 57 I CB -0.253 37.756 38.000 0.014 0.000 1.089 57 I HN -0.100 nan 8.210 nan 0.000 0.468 58 L N 0.861 122.130 121.223 0.075 0.000 2.585 58 L HA 0.305 4.644 4.340 -0.002 0.000 0.226 58 L C 2.847 179.808 176.870 0.152 0.000 1.113 58 L CA 0.461 55.292 54.840 -0.015 0.000 0.876 58 L CB -0.386 41.512 42.059 -0.269 0.000 1.072 58 L HN 0.266 nan 8.230 nan 0.000 0.468 59 A N 1.382 124.379 122.820 0.295 0.000 1.908 59 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 59 A C 2.166 179.905 177.584 0.258 0.000 1.181 59 A CA 2.362 54.652 52.037 0.421 0.000 0.627 59 A CB -0.919 18.361 19.000 0.466 0.000 0.818 59 A HN 0.661 nan 8.150 nan 0.000 0.445 60 T N -3.351 111.216 114.554 0.023 0.000 3.160 60 T HA -0.001 4.348 4.350 -0.002 0.000 0.257 60 T C 1.092 175.738 174.700 -0.089 0.000 1.147 60 T CA 0.776 62.807 62.100 -0.114 0.000 1.064 60 T CB -0.195 68.504 68.868 -0.282 0.000 0.949 60 T HN 0.205 nan 8.240 nan 0.000 0.526 61 C N 0.607 119.902 119.300 -0.009 0.000 2.594 61 C HA 0.272 4.730 4.460 -0.002 0.000 0.265 61 C C 0.648 175.601 174.990 -0.062 0.000 1.351 61 C CA -0.627 58.406 59.018 0.025 0.000 1.744 61 C CB -1.008 26.621 27.740 -0.184 0.000 1.890 61 C HN 0.390 nan 8.230 nan 0.000 0.551 67 K N 1.246 121.670 120.400 0.040 0.000 2.439 67 K HA 0.078 4.397 4.320 -0.002 0.000 0.197 67 K C 1.342 177.830 176.600 -0.186 0.000 1.041 67 K CA 1.019 57.085 56.287 -0.369 0.000 0.970 67 K CB -0.253 31.517 32.500 -1.217 0.000 0.773 67 K HN 0.693 nan 8.250 nan 0.000 0.479 68 T N 0.279 114.961 114.554 0.215 0.000 2.962 68 T HA -0.059 4.289 4.350 -0.002 0.000 0.270 68 T C -0.072 174.528 174.700 -0.167 0.000 1.088 68 T CA 0.819 62.984 62.100 0.108 0.000 1.127 68 T CB 0.009 68.964 68.868 0.144 0.000 0.883 68 T HN -0.061 nan 8.240 nan 0.000 0.493 69 F N 2.488 122.455 119.950 0.028 0.000 2.759 69 F HA 0.335 4.861 4.527 -0.002 0.000 0.322 69 F C -0.107 175.663 175.800 -0.051 0.000 1.199 69 F CA -0.457 57.529 58.000 -0.022 0.000 1.272 69 F CB -0.161 38.834 39.000 -0.007 0.000 1.467 69 F HN -0.144 nan 8.300 nan 0.000 0.561 70 I N 0.765 121.379 120.570 0.072 0.000 2.465 70 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 70 I C -0.074 176.066 176.117 0.038 0.000 1.014 70 I CA -1.048 60.262 61.300 0.016 0.000 1.093 70 I CB 1.529 39.504 38.000 -0.043 0.000 1.267 70 I HN 0.028 nan 8.210 nan 0.000 0.431 71 N N 4.677 123.368 118.700 -0.015 0.000 2.402 71 N HA 0.045 4.784 4.740 -0.002 0.000 0.259 71 N C 0.253 175.737 175.510 -0.044 0.000 1.167 71 N CA 0.335 53.399 53.050 0.023 0.000 0.949 71 N CB 0.171 38.678 38.487 0.034 0.000 1.212 71 N HN 0.464 nan 8.380 nan 0.000 0.493 72 H N 2.396 121.471 119.070 0.008 0.000 2.526 72 H HA 0.149 4.704 4.556 -0.002 0.000 0.274 72 H C 0.706 176.012 175.328 -0.037 0.000 0.999 72 H CA 0.631 56.656 56.048 -0.039 0.000 1.157 72 H CB -0.071 29.650 29.762 -0.067 0.000 1.407 72 H HN 0.873 nan 8.280 nan 0.000 0.568 73 T N -2.011 112.600 114.554 0.096 0.000 0.541 73 T HA -0.296 4.053 4.350 -0.002 0.000 0.774 73 T C 0.471 175.224 174.700 0.089 0.000 0.992 73 T CA 0.061 62.207 62.100 0.076 0.000 4.077 73 T CB 0.102 68.990 68.868 0.033 0.000 2.303 73 T HN 0.067 nan 8.240 nan 0.000 0.398 74 Q N 0.110 119.949 119.800 0.064 0.000 2.360 74 Q HA 0.165 4.503 4.340 -0.002 0.000 0.202 74 Q C 1.884 177.912 176.000 0.047 0.000 0.915 74 Q CA 1.273 57.110 55.803 0.057 0.000 0.943 74 Q CB 0.512 29.275 28.738 0.041 0.000 1.064 74 Q HN 0.707 nan 8.270 nan 0.000 0.511 75 G N 0.061 108.887 108.800 0.043 0.000 2.796 75 G HA2 0.194 4.152 3.960 -0.002 0.000 0.210 75 G HA3 0.194 4.152 3.960 -0.002 0.000 0.210 75 G C 0.589 175.524 174.900 0.057 0.000 1.146 75 G CA -0.134 45.004 45.100 0.063 0.000 0.779 75 G HN 0.181 nan 8.290 nan 0.000 0.535 76 I N 1.770 122.305 120.570 -0.059 0.000 2.362 76 I HA 0.289 4.458 4.170 -0.002 0.000 0.289 76 I C -2.451 173.576 176.117 -0.150 0.000 0.994 76 I CA -2.319 58.850 61.300 -0.219 0.000 1.158 76 I CB 2.356 40.033 38.000 -0.539 0.000 1.315 76 I HN -0.181 nan 8.210 nan 0.000 0.451 77 P HA -0.036 nan 4.420 nan 0.000 0.265 77 P C -0.787 176.364 177.300 -0.250 0.000 1.193 77 P CA 0.057 63.086 63.100 -0.119 0.000 0.765 77 P CB 0.483 32.147 31.700 -0.060 0.000 0.823 78 D N 2.879 123.112 120.400 -0.279 0.000 2.473 78 D HA 0.075 4.714 4.640 -0.002 0.000 0.226 78 D C 0.560 176.653 176.300 -0.346 0.000 1.089 78 D CA -0.556 53.131 54.000 -0.523 0.000 0.883 78 D CB -0.000 40.541 40.800 -0.432 0.000 1.029 78 D HN 0.169 nan 8.370 nan 0.000 0.517 79 F N 3.563 123.155 119.950 -0.596 0.000 2.202 79 F HA -0.145 4.381 4.527 -0.002 0.000 0.301 79 F C 1.034 176.381 175.800 -0.755 0.000 1.082 79 F CA 1.493 59.080 58.000 -0.688 0.000 1.313 79 F CB -0.064 38.357 39.000 -0.965 0.000 1.024 79 F HN 0.312 nan 8.300 nan 0.000 0.495 80 F N 0.289 120.024 119.950 -0.358 0.000 2.147 80 F HA 0.003 4.529 4.527 -0.002 0.000 0.291 80 F C 2.336 178.037 175.800 -0.166 0.000 1.093 80 F CA 1.077 58.757 58.000 -0.534 0.000 1.263 80 F CB -0.757 37.933 39.000 -0.517 0.000 1.036 80 F HN -0.303 nan 8.300 nan 0.000 0.481 81 K N 0.263 120.723 120.400 0.100 0.000 2.148 81 K HA -0.171 4.148 4.320 -0.002 0.000 0.204 81 K C 1.916 178.618 176.600 0.170 0.000 1.050 81 K CA 1.194 57.610 56.287 0.215 0.000 0.942 81 K CB -0.329 32.201 32.500 0.049 0.000 0.724 81 K HN 0.380 nan 8.250 nan 0.000 0.446 82 Q N 0.107 119.881 119.800 -0.042 0.000 2.291 82 Q HA -0.059 4.280 4.340 -0.002 0.000 0.206 82 Q C 1.702 177.621 176.000 -0.135 0.000 0.976 82 Q CA 0.901 56.654 55.803 -0.084 0.000 0.875 82 Q CB 0.134 28.773 28.738 -0.166 0.000 0.927 82 Q HN 0.153 nan 8.270 nan 0.000 0.450 83 S N -0.094 115.450 115.700 -0.260 0.000 2.522 83 S HA 0.032 4.501 4.470 -0.002 0.000 0.227 83 S C 0.177 174.583 174.600 -0.324 0.000 0.986 83 S CA 0.219 58.196 58.200 -0.372 0.000 0.929 83 S CB 0.054 62.966 63.200 -0.481 0.000 0.769 83 S HN 0.169 nan 8.310 nan 0.000 0.529 84 F N 2.137 122.103 119.950 0.027 0.000 2.382 84 F HA 0.262 4.787 4.527 -0.003 0.000 0.331 84 F C -1.032 174.776 175.800 0.012 0.000 1.121 84 F CA -2.094 55.929 58.000 0.038 0.000 1.183 84 F CB 0.370 39.403 39.000 0.055 0.000 1.207 84 F HN -0.080 nan 8.300 nan 0.000 0.555 85 P HA -0.058 nan 4.420 nan 0.000 0.236 85 P C 0.530 177.942 177.300 0.187 0.000 1.177 85 P CA 1.029 64.291 63.100 0.269 0.000 0.773 85 P CB 0.231 32.017 31.700 0.144 0.000 0.878 86 E N 0.353 120.576 120.200 0.037 0.000 2.077 86 E HA 0.121 4.470 4.350 -0.002 0.000 0.193 86 E C 1.408 177.951 176.600 -0.096 0.000 0.989 86 E CA 1.353 57.738 56.400 -0.024 0.000 0.800 86 E CB -0.657 29.011 29.700 -0.055 0.000 0.746 86 E HN 0.332 nan 8.360 nan 0.000 0.452 87 G N -0.578 108.032 108.800 -0.318 0.000 2.548 87 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.208 87 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.208 87 G C -0.541 174.214 174.900 -0.241 0.000 1.308 87 G CA -0.489 44.294 45.100 -0.528 0.000 0.924 87 G HN 0.376 nan 8.290 nan 0.000 0.540 88 F N -1.778 118.052 119.950 -0.200 0.000 2.779 88 F HA 0.888 5.414 4.527 -0.003 0.000 0.316 88 F C -0.173 175.665 175.800 0.064 0.000 1.164 88 F CA -0.612 57.350 58.000 -0.062 0.000 0.924 88 F CB 1.560 40.546 39.000 -0.024 0.000 1.348 88 F HN 1.090 nan 8.300 nan 0.000 0.467 89 T N -0.994 113.792 114.554 0.385 0.000 2.901 89 T HA 0.621 4.970 4.350 -0.002 0.000 0.293 89 T C -1.695 173.291 174.700 0.477 0.000 1.084 89 T CA -0.756 61.466 62.100 0.204 0.000 1.008 89 T CB 2.480 71.381 68.868 0.055 0.000 1.170 89 T HN 0.885 nan 8.240 nan 0.000 0.509 90 W N 1.058 122.477 121.300 0.199 0.000 3.031 90 W HA 0.665 5.324 4.660 -0.003 0.000 0.337 90 W C -1.982 174.508 176.519 -0.048 0.000 1.187 90 W CA -0.852 56.539 57.345 0.077 0.000 1.166 90 W CB 1.384 30.923 29.460 0.132 0.000 1.437 90 W HN 0.648 nan 8.180 nan 0.000 0.551 91 E N 1.958 122.299 120.200 0.236 0.000 2.290 91 E HA 0.480 4.828 4.350 -0.002 0.000 0.274 91 E C -1.227 175.458 176.600 0.141 0.000 0.889 91 E CA -0.820 55.651 56.400 0.117 0.000 0.760 91 E CB 3.493 33.200 29.700 0.011 0.000 1.206 91 E HN 0.414 nan 8.360 nan 0.000 0.419 92 R N 2.901 123.517 120.500 0.193 0.000 2.725 92 R HA 0.630 4.968 4.340 -0.002 0.000 0.277 92 R C -1.787 174.553 176.300 0.067 0.000 0.987 92 R CA -0.923 55.236 56.100 0.099 0.000 0.901 92 R CB 1.701 32.078 30.300 0.129 0.000 1.207 92 R HN 0.589 nan 8.270 nan 0.000 0.463 93 V N 3.820 123.744 119.914 0.015 0.000 2.444 93 V HA 0.418 4.536 4.120 -0.002 0.000 0.294 93 V C -1.351 174.742 176.094 -0.002 0.000 1.022 93 V CA -0.328 61.985 62.300 0.022 0.000 0.850 93 V CB 1.959 33.788 31.823 0.011 0.000 0.992 93 V HN 0.746 nan 8.190 nan 0.000 0.426 94 T N 7.738 122.309 114.554 0.028 0.000 2.758 94 T HA 0.413 4.762 4.350 -0.002 0.000 0.285 94 T C -1.007 173.698 174.700 0.007 0.000 0.981 94 T CA -0.305 61.783 62.100 -0.019 0.000 0.965 94 T CB 0.513 69.391 68.868 0.016 0.000 0.927 94 T HN 0.467 nan 8.240 nan 0.000 0.448 95 T N 4.406 118.912 114.554 -0.081 0.000 2.772 95 T HA 0.263 4.612 4.350 -0.002 0.000 0.288 95 T C -0.902 173.735 174.700 -0.105 0.000 0.994 95 T CA -0.513 61.564 62.100 -0.039 0.000 0.951 95 T CB 0.867 69.713 68.868 -0.038 0.000 0.933 95 T HN 0.187 nan 8.240 nan 0.000 0.447 96 Y N 1.922 122.194 120.300 -0.048 0.000 2.301 96 Y HA 0.052 4.601 4.550 -0.002 0.000 0.325 96 Y C 1.552 177.436 175.900 -0.027 0.000 1.203 96 Y CA -0.307 57.790 58.100 -0.005 0.000 1.255 96 Y CB 0.878 39.333 38.460 -0.009 0.000 1.232 96 Y HN 0.636 nan 8.280 nan 0.000 0.501 97 E N 0.670 120.948 120.200 0.131 0.000 2.409 97 E HA -0.155 4.193 4.350 -0.002 0.000 0.198 97 E C 0.422 177.061 176.600 0.065 0.000 1.024 97 E CA 1.037 57.480 56.400 0.072 0.000 0.861 97 E CB 0.090 29.828 29.700 0.063 0.000 0.788 97 E HN 0.686 nan 8.360 nan 0.000 0.521 98 D N -1.354 119.098 120.400 0.088 0.000 2.363 98 D HA 0.067 4.705 4.640 -0.002 0.000 0.214 98 D C 1.217 177.508 176.300 -0.014 0.000 1.093 98 D CA 0.565 54.588 54.000 0.038 0.000 0.837 98 D CB 0.654 41.483 40.800 0.047 0.000 0.948 98 D HN 0.151 nan 8.370 nan 0.000 0.507 99 G N -0.677 108.103 108.800 -0.034 0.000 2.253 99 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.209 99 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.209 99 G C 0.711 175.459 174.900 -0.254 0.000 0.997 99 G CA -0.174 44.865 45.100 -0.101 0.000 0.640 99 G HN 0.714 nan 8.290 nan 0.000 0.496 100 G N 0.072 108.589 108.800 -0.472 0.000 2.432 100 G HA2 0.487 4.446 3.960 -0.002 0.000 0.239 100 G HA3 0.487 4.446 3.960 -0.002 0.000 0.239 100 G C -0.145 174.335 174.900 -0.699 0.000 1.291 100 G CA 0.162 44.482 45.100 -1.300 0.000 0.863 100 G HN 0.767 nan 8.290 nan 0.000 0.560 101 V N 2.120 121.690 119.914 -0.574 0.000 2.525 101 V HA 0.336 4.454 4.120 -0.002 0.000 0.299 101 V C -0.819 175.341 176.094 0.109 0.000 1.034 101 V CA -0.537 61.705 62.300 -0.097 0.000 0.863 101 V CB 2.240 34.027 31.823 -0.060 0.000 0.999 101 V HN 0.345 nan 8.190 nan 0.000 0.423 102 L N 7.412 128.779 121.223 0.240 0.000 2.343 102 L HA 0.562 4.901 4.340 -0.002 0.000 0.278 102 L C -0.304 176.662 176.870 0.159 0.000 0.996 102 L CA -0.182 54.820 54.840 0.270 0.000 0.831 102 L CB 1.639 43.932 42.059 0.391 0.000 1.232 102 L HN 0.676 nan 8.230 nan 0.000 0.413 103 T N 2.619 117.240 114.554 0.112 0.000 2.907 103 T HA 0.777 5.125 4.350 -0.002 0.000 0.284 103 T C -0.654 174.091 174.700 0.075 0.000 1.004 103 T CA -0.817 61.331 62.100 0.080 0.000 1.063 103 T CB 1.574 70.470 68.868 0.046 0.000 0.992 103 T HN 0.514 nan 8.240 nan 0.000 0.483 104 A N 3.721 126.593 122.820 0.086 0.000 2.520 104 A HA 0.637 4.956 4.320 -0.002 0.000 0.298 104 A C -0.904 176.637 177.584 -0.072 0.000 1.051 104 A CA -1.029 51.033 52.037 0.041 0.000 0.690 104 A CB 1.847 20.960 19.000 0.188 0.000 1.281 104 A HN 0.994 nan 8.150 nan 0.000 0.402 105 T N -0.524 113.874 114.554 -0.261 0.000 2.893 105 T HA 0.644 4.993 4.350 -0.002 0.000 0.293 105 T C -1.006 173.310 174.700 -0.639 0.000 1.027 105 T CA -0.593 61.278 62.100 -0.382 0.000 0.988 105 T CB 1.560 70.306 68.868 -0.203 0.000 1.043 105 T HN 0.362 nan 8.240 nan 0.000 0.461 106 Q N 2.755 122.025 119.800 -0.883 0.000 2.359 106 Q HA 0.252 4.591 4.340 -0.002 0.000 0.274 106 Q C -2.135 173.528 176.000 -0.562 0.000 1.074 106 Q CA -0.594 54.631 55.803 -0.962 0.000 0.810 106 Q CB 2.965 30.464 28.738 -2.065 0.000 1.342 106 Q HN 0.898 nan 8.270 nan 0.000 0.427 107 D N 2.128 122.328 120.400 -0.333 0.000 2.278 107 D HA 0.431 5.070 4.640 -0.002 0.000 0.245 107 D C -1.054 175.154 176.300 -0.153 0.000 1.052 107 D CA -0.111 53.768 54.000 -0.202 0.000 0.834 107 D CB 1.167 41.902 40.800 -0.109 0.000 1.194 107 D HN 0.414 nan 8.370 nan 0.000 0.481 108 T N 2.757 117.160 114.554 -0.252 0.000 2.779 108 T HA 0.473 4.821 4.350 -0.002 0.000 0.280 108 T C -0.962 173.684 174.700 -0.090 0.000 0.987 108 T CA -0.642 61.352 62.100 -0.177 0.000 0.966 108 T CB 0.678 69.112 68.868 -0.722 0.000 0.933 108 T HN 0.301 nan 8.240 nan 0.000 0.442 109 S N 3.557 119.326 115.700 0.116 0.000 2.704 109 S HA 0.734 5.203 4.470 -0.002 0.000 0.296 109 S C -1.509 173.238 174.600 0.244 0.000 1.138 109 S CA -1.015 57.279 58.200 0.157 0.000 0.875 109 S CB 1.780 65.026 63.200 0.076 0.000 1.151 109 S HN 0.377 nan 8.310 nan 0.000 0.500 110 L N 1.648 123.006 121.223 0.225 0.000 2.372 110 L HA 0.741 5.080 4.340 -0.002 0.000 0.274 110 L C -1.132 175.782 176.870 0.073 0.000 0.988 110 L CA -0.210 54.707 54.840 0.127 0.000 0.833 110 L CB 1.646 43.784 42.059 0.131 0.000 1.236 110 L HN 0.951 nan 8.230 nan 0.000 0.410 111 Q N 3.882 123.701 119.800 0.033 0.000 2.290 111 Q HA 0.421 4.760 4.340 -0.002 0.000 0.269 111 Q C -0.703 175.300 176.000 0.005 0.000 1.016 111 Q CA -0.095 55.721 55.803 0.021 0.000 0.754 111 Q CB 1.125 29.873 28.738 0.018 0.000 1.247 111 Q HN 0.635 nan 8.270 nan 0.000 0.451 112 D N 3.863 124.265 120.400 0.004 0.000 2.772 112 D HA -0.197 4.442 4.640 -0.002 0.000 0.233 112 D C 0.545 176.839 176.300 -0.009 0.000 1.143 112 D CA 1.989 55.987 54.000 -0.004 0.000 0.700 112 D CB -0.997 39.797 40.800 -0.009 0.000 1.076 112 D HN 1.224 nan 8.370 nan 0.000 0.430 113 G N -0.977 107.817 108.800 -0.010 0.000 2.184 113 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.264 113 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.264 113 G C 0.555 175.449 174.900 -0.011 0.000 0.975 113 G CA 0.593 45.684 45.100 -0.015 0.000 0.642 113 G HN 0.788 nan 8.290 nan 0.000 0.536 114 C N 1.125 120.419 119.300 -0.011 0.000 2.382 114 C HA 0.760 5.219 4.460 -0.002 0.000 0.327 114 C C 0.981 175.957 174.990 -0.023 0.000 1.250 114 C CA -1.280 57.740 59.018 0.003 0.000 1.707 114 C CB 0.077 27.816 27.740 -0.002 0.000 2.272 114 C HN 0.430 nan 8.230 nan 0.000 0.506 115 L N 6.516 127.718 121.223 -0.035 0.000 2.416 115 L HA 0.411 4.749 4.340 -0.002 0.000 0.272 115 L C -0.030 176.734 176.870 -0.178 0.000 1.161 115 L CA 0.152 54.952 54.840 -0.067 0.000 0.845 115 L CB 0.360 42.408 42.059 -0.017 0.000 1.119 115 L HN 0.475 nan 8.230 nan 0.000 0.464 116 I N 3.483 124.009 120.570 -0.074 0.000 2.436 116 I HA 0.321 4.490 4.170 -0.002 0.000 0.289 116 I C -0.664 175.520 176.117 0.112 0.000 1.010 116 I CA -0.591 60.675 61.300 -0.055 0.000 1.098 116 I CB 1.350 39.364 38.000 0.023 0.000 1.266 116 I HN 0.310 nan 8.210 nan 0.000 0.434 117 Y N 4.282 124.640 120.300 0.096 0.000 2.377 117 Y HA 0.480 5.029 4.550 -0.002 0.000 0.339 117 Y C 0.382 176.318 175.900 0.060 0.000 1.011 117 Y CA -1.492 56.648 58.100 0.067 0.000 1.093 117 Y CB 1.319 39.851 38.460 0.120 0.000 1.201 117 Y HN 0.417 nan 8.280 nan 0.000 0.455 118 N N 3.834 122.629 118.700 0.158 0.000 2.399 118 N HA 0.512 5.250 4.740 -0.002 0.000 0.284 118 N C -1.492 173.992 175.510 -0.043 0.000 1.025 118 N CA -0.385 52.727 53.050 0.104 0.000 0.885 118 N CB 2.542 41.078 38.487 0.083 0.000 1.339 118 N HN 0.588 nan 8.380 nan 0.000 0.487 119 V N 1.690 121.561 119.914 -0.070 0.000 2.735 119 V HA 0.468 4.587 4.120 -0.002 0.000 0.310 119 V C -0.473 175.506 176.094 -0.192 0.000 1.061 119 V CA -0.684 61.487 62.300 -0.215 0.000 0.913 119 V CB 2.368 34.056 31.823 -0.225 0.000 1.005 119 V HN 0.145 nan 8.190 nan 0.000 0.428 120 K N 5.528 125.804 120.400 -0.206 0.000 2.443 120 K HA 0.640 4.959 4.320 -0.002 0.000 0.252 120 K C -1.574 174.944 176.600 -0.137 0.000 0.933 120 K CA -0.812 55.378 56.287 -0.161 0.000 0.792 120 K CB 2.617 35.048 32.500 -0.115 0.000 1.185 120 K HN 0.254 nan 8.250 nan 0.000 0.425 121 I N 2.046 122.542 120.570 -0.123 0.000 2.569 121 I HA 0.450 4.619 4.170 -0.002 0.000 0.296 121 I C -0.481 175.625 176.117 -0.019 0.000 1.028 121 I CA -1.002 60.274 61.300 -0.041 0.000 1.082 121 I CB 1.733 39.750 38.000 0.029 0.000 1.264 121 I HN 0.585 nan 8.210 nan 0.000 0.429 122 R N 2.525 123.042 120.500 0.029 0.000 2.531 122 R HA 0.660 4.999 4.340 -0.002 0.000 0.293 122 R C -0.842 175.508 176.300 0.084 0.000 1.124 122 R CA -0.368 55.759 56.100 0.046 0.000 0.945 122 R CB 1.575 31.893 30.300 0.030 0.000 1.195 122 R HN 0.899 nan 8.270 nan 0.000 0.433 123 G N 4.387 113.246 108.800 0.098 0.000 2.452 123 G HA2 0.607 4.566 3.960 -0.002 0.000 0.324 123 G HA3 0.607 4.566 3.960 -0.002 0.000 0.324 123 G C -0.891 174.134 174.900 0.209 0.000 1.214 123 G CA -0.708 44.520 45.100 0.212 0.000 0.947 123 G HN 0.582 nan 8.290 nan 0.000 0.478 124 V N -0.481 119.566 119.914 0.222 0.000 3.159 124 V HA 0.671 4.789 4.120 -0.002 0.000 0.308 124 V C 0.145 176.249 176.094 0.018 0.000 1.190 124 V CA -1.302 61.076 62.300 0.130 0.000 1.037 124 V CB 2.293 34.148 31.823 0.053 0.000 1.060 124 V HN 0.539 nan 8.190 nan 0.000 0.437 125 N N 0.797 119.506 118.700 0.014 0.000 2.741 125 N HA -0.214 4.525 4.740 -0.002 0.000 0.251 125 N C -0.954 174.453 175.510 -0.171 0.000 1.112 125 N CA 0.784 53.791 53.050 -0.072 0.000 0.750 125 N CB -1.364 37.058 38.487 -0.109 0.000 1.119 125 N HN 0.609 nan 8.380 nan 0.000 0.561 126 F N 1.451 121.357 119.950 -0.073 0.000 2.506 126 F HA 0.246 4.769 4.527 -0.007 0.000 0.371 126 F C -1.234 174.527 175.800 -0.065 0.000 1.078 126 F CA -1.309 56.630 58.000 -0.102 0.000 1.195 126 F CB 0.394 39.293 39.000 -0.169 0.000 1.099 126 F HN 0.002 nan 8.300 nan 0.000 0.548 127 P HA -0.004 nan 4.420 nan 0.000 0.267 127 P C 0.492 177.824 177.300 0.054 0.000 1.205 127 P CA 0.048 63.172 63.100 0.040 0.000 0.765 127 P CB 1.202 32.912 31.700 0.017 0.000 0.828 128 S N 2.726 118.450 115.700 0.040 0.000 2.400 128 S HA -0.207 4.261 4.470 -0.002 0.000 0.232 128 S C 1.079 175.694 174.600 0.024 0.000 1.025 128 S CA 1.434 59.655 58.200 0.035 0.000 0.993 128 S CB -1.051 62.165 63.200 0.027 0.000 0.808 128 S HN 0.520 nan 8.310 nan 0.000 0.478 129 N N 1.361 120.072 118.700 0.020 0.000 2.230 129 N HA 0.328 5.067 4.740 -0.002 0.000 0.202 129 N C 0.643 176.161 175.510 0.013 0.000 1.119 129 N CA 0.086 53.143 53.050 0.012 0.000 0.851 129 N CB 0.454 38.947 38.487 0.009 0.000 0.990 129 N HN 0.523 nan 8.380 nan 0.000 0.497 130 G N 1.276 110.089 108.800 0.022 0.000 2.634 130 G HA2 0.111 4.070 3.960 -0.002 0.000 0.255 130 G HA3 0.111 4.070 3.960 -0.002 0.000 0.255 130 G C -1.371 173.537 174.900 0.014 0.000 1.205 130 G CA -0.909 44.205 45.100 0.024 0.000 0.884 130 G HN -0.061 nan 8.290 nan 0.000 0.549 131 P HA -0.081 nan 4.420 nan 0.000 0.218 131 P C 1.788 179.075 177.300 -0.021 0.000 1.149 131 P CA 0.700 63.792 63.100 -0.012 0.000 0.817 131 P CB 0.322 32.011 31.700 -0.019 0.000 0.785 132 V N -0.389 119.516 119.914 -0.014 0.000 2.270 132 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 132 V C 2.357 178.437 176.094 -0.023 0.000 1.043 132 V CA 1.558 63.831 62.300 -0.044 0.000 1.014 132 V CB -0.352 31.410 31.823 -0.101 0.000 0.645 132 V HN -0.070 nan 8.190 nan 0.000 0.447 133 M N -0.408 119.192 119.600 0.001 0.000 2.419 133 M HA -0.074 4.405 4.480 -0.002 0.000 0.264 133 M C 1.712 178.008 176.300 -0.006 0.000 1.082 133 M CA 1.264 56.570 55.300 0.010 0.000 1.119 133 M CB -0.618 31.998 32.600 0.028 0.000 1.398 133 M HN 0.272 nan 8.290 nan 0.000 0.453 134 Q N 0.649 120.443 119.800 -0.011 0.000 2.360 134 Q HA 0.093 4.432 4.340 -0.002 0.000 0.202 134 Q C 0.023 176.003 176.000 -0.034 0.000 0.915 134 Q CA 0.074 55.865 55.803 -0.021 0.000 0.943 134 Q CB 0.227 28.956 28.738 -0.015 0.000 1.064 134 Q HN 0.460 nan 8.270 nan 0.000 0.511 135 K N 1.031 121.408 120.400 -0.038 0.000 3.150 135 K HA -0.135 4.183 4.320 -0.002 0.000 0.267 135 K C -0.260 176.310 176.600 -0.050 0.000 1.028 135 K CA 0.331 56.588 56.287 -0.049 0.000 0.753 135 K CB -0.567 31.895 32.500 -0.063 0.000 1.288 135 K HN -0.013 nan 8.250 nan 0.000 0.473 136 K N 1.195 121.566 120.400 -0.049 0.000 2.832 136 K HA 0.130 4.449 4.320 -0.002 0.000 0.211 136 K C 0.576 177.132 176.600 -0.074 0.000 1.112 136 K CA 0.291 56.545 56.287 -0.054 0.000 1.108 136 K CB 0.438 32.912 32.500 -0.044 0.000 0.899 136 K HN 0.583 nan 8.250 nan 0.000 0.464 137 T N -2.802 111.700 114.554 -0.088 0.000 2.940 137 T HA 0.527 4.876 4.350 -0.002 0.000 0.288 137 T C 0.081 174.703 174.700 -0.130 0.000 1.033 137 T CA -0.876 61.145 62.100 -0.132 0.000 1.033 137 T CB 1.404 70.170 68.868 -0.170 0.000 1.079 137 T HN -0.155 nan 8.240 nan 0.000 0.496 138 L N 1.963 123.088 121.223 -0.164 0.000 3.313 138 L HA 0.399 4.738 4.340 -0.002 0.000 0.320 138 L C 0.420 177.208 176.870 -0.136 0.000 1.304 138 L CA -0.482 54.283 54.840 -0.125 0.000 0.920 138 L CB 0.564 42.561 42.059 -0.104 0.000 1.357 138 L HN 1.146 nan 8.230 nan 0.000 0.602 139 G N -0.666 108.003 108.800 -0.219 0.000 2.756 139 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.678 139 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.678 139 G C -1.244 173.486 174.900 -0.283 0.000 1.349 139 G CA -0.834 44.148 45.100 -0.197 0.000 0.847 139 G HN 0.127 nan 8.290 nan 0.000 0.548 140 W N 0.674 122.030 121.300 0.094 0.000 2.512 140 W HA 0.620 5.282 4.660 0.004 0.000 0.335 140 W C 0.775 177.348 176.519 0.091 0.000 1.088 140 W CA -0.724 56.681 57.345 0.100 0.000 1.236 140 W CB 1.046 30.558 29.460 0.085 0.000 1.307 140 W HN 0.554 nan 8.180 nan 0.000 0.567 141 E N 1.159 121.581 120.200 0.370 0.000 2.391 141 E HA 0.356 4.705 4.350 -0.002 0.000 0.255 141 E C 0.301 177.019 176.600 0.196 0.000 1.187 141 E CA -0.228 56.312 56.400 0.234 0.000 0.941 141 E CB 0.413 30.215 29.700 0.170 0.000 1.010 141 E HN 0.501 nan 8.360 nan 0.000 0.458 142 A N 1.174 124.065 122.820 0.118 0.000 2.475 142 A HA 0.283 4.602 4.320 -0.002 0.000 0.239 142 A C 0.357 177.969 177.584 0.048 0.000 1.087 142 A CA 0.483 52.564 52.037 0.073 0.000 0.779 142 A CB 0.089 19.118 19.000 0.049 0.000 1.036 142 A HN 0.612 nan 8.150 nan 0.000 0.506 143 S N -0.361 115.347 115.700 0.013 0.000 2.625 143 S HA 0.729 5.198 4.470 -0.002 0.000 0.271 143 S C -0.869 173.722 174.600 -0.015 0.000 1.161 143 S CA -0.722 57.473 58.200 -0.009 0.000 0.820 143 S CB 1.493 64.666 63.200 -0.044 0.000 1.137 143 S HN 0.728 nan 8.310 nan 0.000 0.470 144 T N 1.418 115.967 114.554 -0.008 0.000 2.841 144 T HA 0.353 4.701 4.350 -0.002 0.000 0.285 144 T C -1.414 173.302 174.700 0.027 0.000 0.991 144 T CA -0.101 62.012 62.100 0.022 0.000 0.966 144 T CB 1.160 70.055 68.868 0.044 0.000 0.962 144 T HN 0.586 nan 8.240 nan 0.000 0.438 145 E N 5.257 125.457 120.200 0.001 0.000 2.166 145 E HA 0.354 4.703 4.350 -0.002 0.000 0.275 145 E C -1.209 175.355 176.600 -0.059 0.000 0.941 145 E CA -0.734 55.640 56.400 -0.043 0.000 0.784 145 E CB 1.424 31.052 29.700 -0.120 0.000 1.115 145 E HN 0.478 nan 8.360 nan 0.000 0.399 146 M N 5.580 125.144 119.600 -0.060 0.000 2.157 146 M HA 0.314 4.793 4.480 -0.002 0.000 0.354 146 M C -1.845 174.297 176.300 -0.262 0.000 1.170 146 M CA -0.604 54.540 55.300 -0.260 0.000 1.060 146 M CB 0.428 32.990 32.600 -0.063 0.000 1.615 146 M HN 0.466 nan 8.290 nan 0.000 0.460 147 L N 6.701 127.615 121.223 -0.515 0.000 2.346 147 L HA 0.662 5.000 4.340 -0.002 0.000 0.274 147 L C -1.239 175.479 176.870 -0.254 0.000 1.007 147 L CA -0.457 54.102 54.840 -0.467 0.000 0.818 147 L CB 1.862 43.462 42.059 -0.764 0.000 1.284 147 L HN 0.677 nan 8.230 nan 0.000 0.424 148 Y N 0.746 120.920 120.300 -0.211 0.000 2.544 148 Y HA 0.756 5.304 4.550 -0.003 0.000 0.342 148 Y C -3.022 172.810 175.900 -0.113 0.000 1.062 148 Y CA -3.373 54.650 58.100 -0.128 0.000 1.023 148 Y CB 0.768 39.160 38.460 -0.113 0.000 1.308 148 Y HN 0.323 nan 8.280 nan 0.000 0.457 149 P HA 0.453 nan 4.420 nan 0.000 0.271 149 P C -1.003 176.297 177.300 -0.002 0.000 1.216 149 P CA 0.182 63.236 63.100 -0.076 0.000 0.771 149 P CB 0.964 32.652 31.700 -0.019 0.000 0.864 150 A N 2.591 125.367 122.820 -0.075 0.000 2.466 150 A HA 0.503 4.821 4.320 -0.002 0.000 0.284 150 A C -0.436 177.131 177.584 -0.028 0.000 1.049 150 A CA -0.338 51.694 52.037 -0.008 0.000 0.760 150 A CB 0.465 19.467 19.000 0.003 0.000 1.274 150 A HN 0.507 nan 8.150 nan 0.000 0.412 151 D N 1.699 122.099 120.400 0.000 0.000 2.699 151 D HA -0.077 4.562 4.640 -0.002 0.000 0.239 151 D C 1.352 177.657 176.300 0.008 0.000 1.136 151 D CA 2.964 56.967 54.000 0.005 0.000 0.668 151 D CB -0.982 39.821 40.800 0.006 0.000 1.060 151 D HN 2.328 nan 8.370 nan 0.000 0.429 152 G N -2.045 106.760 108.800 0.009 0.000 2.234 152 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.260 152 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.260 152 G C 0.803 175.746 174.900 0.071 0.000 0.987 152 G CA 0.775 45.898 45.100 0.038 0.000 0.625 152 G HN 1.209 nan 8.290 nan 0.000 0.532 153 G N -1.313 107.480 108.800 -0.013 0.000 3.257 153 G HA2 0.751 4.709 3.960 -0.002 0.000 0.205 153 G HA3 0.751 4.709 3.960 -0.002 0.000 0.205 153 G C -1.444 173.193 174.900 -0.439 0.000 1.234 153 G CA -0.632 44.393 45.100 -0.125 0.000 0.918 153 G HN 0.644 nan 8.290 nan 0.000 0.602 154 L N 0.072 120.944 121.223 -0.585 0.000 2.354 154 L HA 0.575 4.914 4.340 -0.002 0.000 0.269 154 L C -0.234 176.460 176.870 -0.294 0.000 1.005 154 L CA -0.837 53.690 54.840 -0.521 0.000 0.819 154 L CB 1.951 43.602 42.059 -0.681 0.000 1.311 154 L HN 0.610 nan 8.230 nan 0.000 0.423 155 E N 0.358 120.231 120.200 -0.546 0.000 2.244 155 E HA 0.746 5.095 4.350 -0.002 0.000 0.266 155 E C -0.698 175.588 176.600 -0.523 0.000 0.914 155 E CA -0.839 55.231 56.400 -0.549 0.000 0.794 155 E CB 2.241 31.504 29.700 -0.729 0.000 1.210 155 E HN 0.738 nan 8.360 nan 0.000 0.414 156 G N 1.485 110.171 108.800 -0.189 0.000 2.542 156 G HA2 0.559 4.518 3.960 -0.002 0.000 0.311 156 G HA3 0.559 4.518 3.960 -0.002 0.000 0.311 156 G C -0.878 174.006 174.900 -0.027 0.000 1.298 156 G CA -0.572 44.500 45.100 -0.047 0.000 0.973 156 G HN 0.164 nan 8.290 nan 0.000 0.487 157 R N -0.092 120.421 120.500 0.021 0.000 2.575 157 R HA 0.635 4.974 4.340 -0.002 0.000 0.293 157 R C -1.604 174.691 176.300 -0.008 0.000 0.983 157 R CA -0.527 55.587 56.100 0.025 0.000 0.887 157 R CB 1.246 31.601 30.300 0.091 0.000 1.184 157 R HN 0.560 nan 8.270 nan 0.000 0.445 158 C N 2.439 121.713 119.300 -0.042 0.000 2.811 158 C HA 0.447 4.906 4.460 -0.002 0.000 0.352 158 C C -1.450 173.496 174.990 -0.074 0.000 1.098 158 C CA -0.562 58.421 59.018 -0.059 0.000 1.295 158 C CB 1.481 29.160 27.740 -0.102 0.000 1.758 158 C HN 0.781 nan 8.230 nan 0.000 0.488 159 D N 5.745 126.114 120.400 -0.053 0.000 2.193 159 D HA 0.499 5.138 4.640 -0.002 0.000 0.244 159 D C -0.415 175.858 176.300 -0.046 0.000 1.064 159 D CA 0.026 53.994 54.000 -0.053 0.000 0.845 159 D CB 1.736 42.519 40.800 -0.028 0.000 1.148 159 D HN 0.583 nan 8.370 nan 0.000 0.464 160 M N 0.993 120.570 119.600 -0.040 0.000 2.535 160 M HA 0.558 5.036 4.480 -0.002 0.000 0.314 160 M C -0.653 175.788 176.300 0.234 0.000 1.153 160 M CA -0.958 54.367 55.300 0.041 0.000 0.924 160 M CB 2.510 35.006 32.600 -0.174 0.000 1.710 160 M HN 0.317 nan 8.290 nan 0.000 0.451 161 A N 2.700 125.715 122.820 0.324 0.000 2.287 161 A HA 0.692 5.011 4.320 -0.002 0.000 0.317 161 A C -1.293 176.558 177.584 0.445 0.000 1.220 161 A CA -0.595 51.628 52.037 0.311 0.000 0.835 161 A CB 0.679 19.703 19.000 0.041 0.000 1.180 161 A HN 0.717 nan 8.150 nan 0.000 0.500 162 L N 2.713 124.075 121.223 0.231 0.000 2.265 162 L HA 0.356 4.694 4.340 -0.002 0.000 0.288 162 L C 0.232 177.038 176.870 -0.107 0.000 1.058 162 L CA -0.001 54.661 54.840 -0.297 0.000 0.809 162 L CB 0.511 42.244 42.059 -0.544 0.000 1.179 162 L HN 0.656 nan 8.230 nan 0.000 0.429 163 K N 5.568 125.868 120.400 -0.167 0.000 2.401 163 K HA 0.359 4.677 4.320 -0.002 0.000 0.278 163 K C -0.944 175.513 176.600 -0.238 0.000 1.018 163 K CA -0.014 56.122 56.287 -0.252 0.000 0.981 163 K CB 0.552 32.947 32.500 -0.176 0.000 0.933 163 K HN 0.566 nan 8.250 nan 0.000 0.477 164 L N 3.795 124.871 121.223 -0.246 0.000 2.334 164 L HA 0.401 4.740 4.340 -0.002 0.000 0.276 164 L C 0.059 176.851 176.870 -0.130 0.000 1.014 164 L CA -1.228 53.518 54.840 -0.157 0.000 0.815 164 L CB 1.584 43.573 42.059 -0.117 0.000 1.268 164 L HN 0.447 nan 8.230 nan 0.000 0.428 165 V N 3.459 123.315 119.914 -0.097 0.000 2.584 165 V HA -0.068 4.051 4.120 -0.002 0.000 0.303 165 V C 1.146 177.201 176.094 -0.066 0.000 1.035 165 V CA 1.714 63.970 62.300 -0.074 0.000 1.172 165 V CB 0.434 32.222 31.823 -0.059 0.000 0.896 165 V HN 1.073 nan 8.190 nan 0.000 0.486 166 G N 3.930 112.694 108.800 -0.061 0.000 2.232 166 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.226 166 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.226 166 G C 0.777 175.642 174.900 -0.058 0.000 0.996 166 G CA -0.111 44.959 45.100 -0.050 0.000 0.626 166 G HN 1.435 nan 8.290 nan 0.000 0.509 167 G N -1.060 107.686 108.800 -0.089 0.000 2.231 167 G HA2 0.274 4.232 3.960 -0.002 0.000 0.206 167 G HA3 0.274 4.232 3.960 -0.002 0.000 0.206 167 G C 1.476 176.284 174.900 -0.153 0.000 0.996 167 G CA 0.982 46.018 45.100 -0.106 0.000 0.645 167 G HN 2.004 nan 8.290 nan 0.000 0.498 168 G N -0.761 107.956 108.800 -0.138 0.000 2.516 168 G HA2 0.581 4.540 3.960 -0.002 0.000 0.276 168 G HA3 0.581 4.540 3.960 -0.002 0.000 0.276 168 G C -0.481 174.236 174.900 -0.304 0.000 1.390 168 G CA -0.159 44.872 45.100 -0.114 0.000 1.050 168 G HN 0.549 nan 8.290 nan 0.000 0.519 169 H N -2.261 116.815 119.070 0.009 0.000 2.895 169 H HA 0.538 5.094 4.556 -0.000 0.000 0.373 169 H C -1.058 174.290 175.328 0.033 0.000 1.174 169 H CA -0.623 55.433 56.048 0.015 0.000 1.144 169 H CB 2.262 32.044 29.762 0.032 0.000 1.793 169 H HN 0.431 nan 8.280 nan 0.000 0.551 170 L N 3.047 124.374 121.223 0.173 0.000 2.325 170 L HA 0.462 4.801 4.340 -0.002 0.000 0.281 170 L C -1.436 175.567 176.870 0.220 0.000 1.004 170 L CA -0.536 54.410 54.840 0.176 0.000 0.823 170 L CB 0.631 42.792 42.059 0.171 0.000 1.236 170 L HN 0.483 nan 8.230 nan 0.000 0.415 171 I N 4.259 124.933 120.570 0.173 0.000 2.488 171 I HA 0.462 4.630 4.170 -0.002 0.000 0.299 171 I C 0.266 176.414 176.117 0.051 0.000 0.984 171 I CA -0.415 60.962 61.300 0.128 0.000 1.250 171 I CB 1.095 39.136 38.000 0.068 0.000 1.389 171 I HN 0.875 nan 8.210 nan 0.000 0.488 172 C N 3.927 123.199 119.300 -0.047 0.000 3.080 172 C HA 0.666 5.125 4.460 -0.002 0.000 0.307 172 C C -0.424 174.454 174.990 -0.185 0.000 1.311 172 C CA -0.888 57.962 59.018 -0.280 0.000 1.533 172 C CB 2.078 29.290 27.740 -0.880 0.000 1.970 172 C HN 0.882 nan 8.230 nan 0.000 0.467 173 N N 0.793 119.379 118.700 -0.189 0.000 2.314 173 N HA 0.627 5.365 4.740 -0.002 0.000 0.294 173 N C -2.006 173.420 175.510 -0.139 0.000 1.029 173 N CA -0.268 52.706 53.050 -0.127 0.000 0.845 173 N CB 1.510 39.950 38.487 -0.078 0.000 1.321 173 N HN 0.703 nan 8.380 nan 0.000 0.481 174 L N 2.943 124.087 121.223 -0.131 0.000 2.296 174 L HA 0.466 4.805 4.340 -0.002 0.000 0.286 174 L C 0.052 176.866 176.870 -0.094 0.000 1.023 174 L CA -0.264 54.498 54.840 -0.130 0.000 0.812 174 L CB 1.397 43.351 42.059 -0.174 0.000 1.223 174 L HN 0.394 nan 8.230 nan 0.000 0.421 175 K N 4.099 124.450 120.400 -0.082 0.000 2.394 175 K HA 0.642 4.960 4.320 -0.002 0.000 0.260 175 K C -0.925 175.607 176.600 -0.113 0.000 0.967 175 K CA -0.456 55.789 56.287 -0.070 0.000 0.855 175 K CB 1.608 34.084 32.500 -0.039 0.000 1.101 175 K HN 0.651 nan 8.250 nan 0.000 0.433 176 T N 2.781 117.225 114.554 -0.182 0.000 2.876 176 T HA 0.340 4.689 4.350 -0.002 0.000 0.289 176 T C -0.710 173.735 174.700 -0.426 0.000 1.014 176 T CA -0.722 61.172 62.100 -0.343 0.000 0.986 176 T CB 1.396 69.914 68.868 -0.583 0.000 1.021 176 T HN 0.257 nan 8.240 nan 0.000 0.458 177 T N 3.308 117.628 114.554 -0.389 0.000 2.792 177 T HA 0.335 4.684 4.350 -0.002 0.000 0.280 177 T C -1.271 173.248 174.700 -0.301 0.000 0.990 177 T CA -0.462 61.460 62.100 -0.297 0.000 0.960 177 T CB 0.793 69.590 68.868 -0.119 0.000 0.939 177 T HN 0.183 nan 8.240 nan 0.000 0.439 178 Y N 3.314 123.657 120.300 0.072 0.000 2.331 178 Y HA 0.396 4.944 4.550 -0.002 0.000 0.338 178 Y C 0.145 176.187 175.900 0.237 0.000 0.976 178 Y CA -0.893 57.352 58.100 0.240 0.000 1.137 178 Y CB 1.099 39.690 38.460 0.217 0.000 1.172 178 Y HN 0.267 nan 8.280 nan 0.000 0.478 179 R N 1.415 122.198 120.500 0.470 0.000 2.534 179 R HA 0.550 4.889 4.340 -0.002 0.000 0.301 179 R C -0.627 175.881 176.300 0.347 0.000 0.961 179 R CA -0.927 55.398 56.100 0.376 0.000 0.871 179 R CB 2.218 32.638 30.300 0.199 0.000 1.170 179 R HN 0.568 nan 8.270 nan 0.000 0.446 180 S N 0.927 116.753 115.700 0.211 0.000 2.586 180 S HA 0.150 4.619 4.470 -0.002 0.000 0.274 180 S C 0.535 175.116 174.600 -0.031 0.000 1.281 180 S CA -0.508 57.628 58.200 -0.107 0.000 1.035 180 S CB 0.743 63.656 63.200 -0.477 0.000 0.962 180 S HN 0.574 nan 8.310 nan 0.000 0.512 181 K N 1.689 122.054 120.400 -0.058 0.000 2.417 181 K HA 0.137 4.456 4.320 -0.002 0.000 0.196 181 K C 0.211 176.771 176.600 -0.066 0.000 1.023 181 K CA 0.058 56.317 56.287 -0.046 0.000 1.122 181 K CB 0.226 32.700 32.500 -0.044 0.000 0.850 181 K HN 0.406 nan 8.250 nan 0.000 0.521 182 K N 1.928 122.265 120.400 -0.105 0.000 2.138 182 K HA 0.265 4.584 4.320 -0.002 0.000 0.263 182 K C -2.705 173.853 176.600 -0.069 0.000 0.965 182 K CA -2.269 53.963 56.287 -0.092 0.000 0.868 182 K CB 1.127 33.550 32.500 -0.129 0.000 1.083 182 K HN -0.287 nan 8.250 nan 0.000 0.443 183 P HA -0.010 nan 4.420 nan 0.000 0.267 183 P C -0.190 177.095 177.300 -0.024 0.000 1.200 183 P CA 0.022 63.107 63.100 -0.024 0.000 0.772 183 P CB 0.905 32.595 31.700 -0.017 0.000 0.855 184 A N 3.616 126.433 122.820 -0.006 0.000 1.986 184 A HA -0.277 4.041 4.320 -0.002 0.000 0.220 184 A C 1.847 179.430 177.584 -0.002 0.000 1.171 184 A CA 1.712 53.752 52.037 0.005 0.000 0.640 184 A CB -1.018 17.994 19.000 0.019 0.000 0.811 184 A HN 0.572 nan 8.150 nan 0.000 0.451 185 K N -0.249 120.148 120.400 -0.006 0.000 2.127 185 K HA -0.180 4.138 4.320 -0.002 0.000 0.208 185 K C 0.497 177.091 176.600 -0.011 0.000 1.047 185 K CA 1.574 57.857 56.287 -0.006 0.000 0.927 185 K CB -0.216 32.280 32.500 -0.007 0.000 0.716 185 K HN 0.510 nan 8.250 nan 0.000 0.450 186 N N 0.140 118.827 118.700 -0.021 0.000 2.235 186 N HA 0.122 4.861 4.740 -0.002 0.000 0.209 186 N C -0.485 174.999 175.510 -0.043 0.000 1.122 186 N CA 0.257 53.289 53.050 -0.029 0.000 0.845 186 N CB 0.559 39.026 38.487 -0.033 0.000 1.004 186 N HN 0.066 nan 8.380 nan 0.000 0.499 187 L N 0.577 121.777 121.223 -0.038 0.000 2.341 187 L HA 0.384 4.723 4.340 -0.002 0.000 0.278 187 L C 0.276 177.140 176.870 -0.011 0.000 1.005 187 L CA -0.726 54.087 54.840 -0.046 0.000 0.818 187 L CB 2.440 44.468 42.059 -0.052 0.000 1.259 187 L HN -0.187 nan 8.230 nan 0.000 0.418 188 K N 4.090 124.481 120.400 -0.015 0.000 2.248 188 K HA 0.416 4.734 4.320 -0.002 0.000 0.281 188 K C -0.698 175.910 176.600 0.013 0.000 1.054 188 K CA -0.672 55.615 56.287 -0.001 0.000 0.903 188 K CB 0.802 33.297 32.500 -0.007 0.000 1.077 188 K HN 0.463 nan 8.250 nan 0.000 0.474 189 M N 5.608 125.225 119.600 0.027 0.000 2.249 189 M HA 0.307 4.785 4.480 -0.002 0.000 0.351 189 M C -1.927 174.388 176.300 0.024 0.000 1.180 189 M CA -2.495 52.826 55.300 0.035 0.000 1.127 189 M CB 0.571 33.188 32.600 0.029 0.000 1.546 189 M HN 0.541 nan 8.290 nan 0.000 0.461 190 P HA 0.320 nan 4.420 nan 0.000 0.276 190 P C 0.002 177.383 177.300 0.135 0.000 1.261 190 P CA -0.290 62.840 63.100 0.051 0.000 0.800 190 P CB 0.640 32.286 31.700 -0.090 0.000 1.066 191 G N -0.176 108.771 108.800 0.246 0.000 2.508 191 G HA2 0.336 4.294 3.960 -0.002 0.000 0.278 191 G HA3 0.336 4.294 3.960 -0.002 0.000 0.278 191 G C -0.167 174.924 174.900 0.317 0.000 1.389 191 G CA -0.959 44.263 45.100 0.203 0.000 1.050 191 G HN 0.423 nan 8.290 nan 0.000 0.522 192 V N 0.992 121.040 119.914 0.223 0.000 2.599 192 V HA 0.217 4.335 4.120 -0.002 0.000 0.300 192 V C -0.199 176.059 176.094 0.273 0.000 1.034 192 V CA 0.822 63.221 62.300 0.165 0.000 1.115 192 V CB 0.208 32.072 31.823 0.068 0.000 0.934 192 V HN 0.644 nan 8.190 nan 0.000 0.485 193 Y N 4.789 124.959 120.300 -0.216 0.000 2.840 193 Y HA 0.693 5.242 4.550 -0.002 0.000 0.324 193 Y C -1.800 173.657 175.900 -0.738 0.000 1.378 193 Y CA -1.817 56.125 58.100 -0.264 0.000 1.077 193 Y CB 1.138 39.493 38.460 -0.175 0.000 1.361 193 Y HN 0.127 nan 8.280 nan 0.000 0.459 194 F N 0.922 120.877 119.950 0.009 0.000 2.565 194 F HA 0.693 5.218 4.527 -0.003 0.000 0.313 194 F C -0.928 174.808 175.800 -0.107 0.000 1.091 194 F CA -1.089 56.846 58.000 -0.108 0.000 0.915 194 F CB 2.410 41.400 39.000 -0.016 0.000 1.208 194 F HN 0.322 nan 8.300 nan 0.000 0.453 195 V N 3.885 123.781 119.914 -0.029 0.000 2.378 195 V HA 0.305 4.424 4.120 -0.002 0.000 0.288 195 V C -1.226 174.859 176.094 -0.016 0.000 1.016 195 V CA -0.733 61.537 62.300 -0.051 0.000 0.840 195 V CB 1.580 33.313 31.823 -0.150 0.000 0.994 195 V HN 0.510 nan 8.190 nan 0.000 0.431 196 D N 6.983 127.381 120.400 -0.002 0.000 2.210 196 D HA 0.481 5.120 4.640 -0.002 0.000 0.249 196 D C -0.244 176.042 176.300 -0.023 0.000 1.078 196 D CA -0.218 53.779 54.000 -0.005 0.000 0.875 196 D CB 1.945 42.748 40.800 0.005 0.000 1.175 196 D HN 0.327 nan 8.370 nan 0.000 0.440 197 R N 1.009 121.494 120.500 -0.025 0.000 2.837 197 R HA 0.587 4.926 4.340 -0.002 0.000 0.271 197 R C -0.273 176.029 176.300 0.002 0.000 0.993 197 R CA -0.924 55.159 56.100 -0.028 0.000 0.931 197 R CB 2.800 33.063 30.300 -0.061 0.000 1.206 197 R HN 0.199 nan 8.270 nan 0.000 0.474 198 R N 2.369 122.879 120.500 0.017 0.000 2.500 198 R HA 0.329 4.668 4.340 -0.002 0.000 0.299 198 R C -1.678 174.661 176.300 0.064 0.000 1.038 198 R CA -0.478 55.654 56.100 0.054 0.000 0.903 198 R CB 1.113 31.455 30.300 0.071 0.000 1.177 198 R HN 0.558 nan 8.270 nan 0.000 0.455 199 L N 3.970 125.241 121.223 0.080 0.000 2.296 199 L HA 0.522 4.861 4.340 -0.002 0.000 0.286 199 L C -0.967 176.001 176.870 0.163 0.000 1.023 199 L CA -0.268 54.628 54.840 0.093 0.000 0.812 199 L CB 1.355 43.448 42.059 0.057 0.000 1.223 199 L HN 0.666 nan 8.230 nan 0.000 0.421 200 E N 3.572 123.865 120.200 0.155 0.000 2.266 200 E HA 0.344 4.692 4.350 -0.002 0.000 0.268 200 E C -1.319 175.350 176.600 0.115 0.000 0.879 200 E CA -1.077 55.408 56.400 0.142 0.000 0.762 200 E CB 2.365 32.138 29.700 0.121 0.000 1.199 200 E HN 0.396 nan 8.360 nan 0.000 0.422 201 R N 3.106 123.659 120.500 0.087 0.000 2.316 201 R HA 0.122 4.461 4.340 -0.002 0.000 0.314 201 R C 0.256 176.557 176.300 0.003 0.000 1.069 201 R CA 0.151 56.268 56.100 0.029 0.000 0.959 201 R CB 0.152 30.460 30.300 0.014 0.000 0.987 201 R HN 0.554 nan 8.270 nan 0.000 0.446 202 I N 2.413 122.972 120.570 -0.019 0.000 2.927 202 I HA 0.215 4.383 4.170 -0.002 0.000 0.268 202 I C 0.583 176.682 176.117 -0.031 0.000 1.153 202 I CA 0.885 62.174 61.300 -0.019 0.000 1.459 202 I CB -0.755 37.236 38.000 -0.014 0.000 1.149 202 I HN 0.609 nan 8.210 nan 0.000 0.443 203 K N 0.738 121.103 120.400 -0.058 0.000 2.575 203 K HA 0.402 4.721 4.320 -0.002 0.000 0.279 203 K C -1.401 175.142 176.600 -0.095 0.000 0.969 203 K CA -0.464 55.800 56.287 -0.037 0.000 0.868 203 K CB 2.993 35.513 32.500 0.033 0.000 1.457 203 K HN 0.145 nan 8.250 nan 0.000 0.426 204 E N 0.493 120.668 120.200 -0.042 0.000 2.423 204 E HA 0.780 5.128 4.350 -0.002 0.000 0.280 204 E C -1.786 174.829 176.600 0.025 0.000 1.030 204 E CA -1.282 55.075 56.400 -0.072 0.000 0.812 204 E CB 1.880 31.489 29.700 -0.151 0.000 1.313 204 E HN 0.614 nan 8.360 nan 0.000 0.456 205 A N 1.134 123.979 122.820 0.042 0.000 2.586 205 A HA 0.549 4.868 4.320 -0.002 0.000 0.290 205 A C -1.401 176.190 177.584 0.012 0.000 1.086 205 A CA -0.397 51.660 52.037 0.032 0.000 0.665 205 A CB 0.867 19.895 19.000 0.046 0.000 1.279 205 A HN 0.722 nan 8.150 nan 0.000 0.423 206 D N 1.808 122.203 120.400 -0.008 0.000 2.803 206 D HA -0.149 4.490 4.640 -0.002 0.000 0.233 206 D C -0.077 176.208 176.300 -0.026 0.000 1.182 206 D CA 1.837 55.828 54.000 -0.014 0.000 0.726 206 D CB -1.182 39.617 40.800 -0.002 0.000 0.987 206 D HN 0.745 nan 8.370 nan 0.000 0.412 207 N N 0.489 119.164 118.700 -0.041 0.000 2.714 207 N HA -0.250 4.489 4.740 -0.002 0.000 0.253 207 N C 0.097 175.559 175.510 -0.080 0.000 1.024 207 N CA 1.504 54.518 53.050 -0.060 0.000 0.726 207 N CB -0.663 37.790 38.487 -0.057 0.000 0.908 207 N HN 0.751 nan 8.380 nan 0.000 0.542 208 E N -2.445 117.697 120.200 -0.098 0.000 3.170 208 E HA -0.281 4.067 4.350 -0.002 0.000 0.284 208 E C 1.019 177.532 176.600 -0.146 0.000 0.967 208 E CA 1.497 57.797 56.400 -0.165 0.000 0.919 208 E CB -1.117 28.503 29.700 -0.134 0.000 1.469 208 E HN 0.839 nan 8.360 nan 0.000 0.444 209 T N -2.051 112.466 114.554 -0.060 0.000 3.100 209 T HA -0.049 4.300 4.350 -0.002 0.000 0.253 209 T C 0.429 175.149 174.700 0.034 0.000 1.118 209 T CA 0.091 62.193 62.100 0.004 0.000 1.058 209 T CB 0.190 69.081 68.868 0.037 0.000 0.953 209 T HN 0.121 nan 8.240 nan 0.000 0.515 210 Y N 1.466 121.674 120.300 -0.154 0.000 2.391 210 Y HA 0.577 5.126 4.550 -0.002 0.000 0.341 210 Y C -1.797 173.926 175.900 -0.296 0.000 0.965 210 Y CA -1.291 56.701 58.100 -0.179 0.000 1.067 210 Y CB 1.546 39.937 38.460 -0.115 0.000 1.199 210 Y HN -0.052 nan 8.280 nan 0.000 0.450 211 V N 6.467 125.735 119.914 -1.077 0.000 2.733 211 V HA 0.291 4.410 4.120 -0.002 0.000 0.306 211 V C -1.403 174.137 176.094 -0.924 0.000 1.084 211 V CA -0.859 60.875 62.300 -0.944 0.000 0.905 211 V CB 2.452 33.550 31.823 -1.209 0.000 1.010 211 V HN 0.603 nan 8.190 nan 0.000 0.424 212 E N 5.614 125.462 120.200 -0.585 0.000 2.158 212 E HA 0.464 4.813 4.350 -0.002 0.000 0.271 212 E C -1.376 175.109 176.600 -0.191 0.000 0.911 212 E CA -0.550 55.644 56.400 -0.345 0.000 0.767 212 E CB 1.682 31.281 29.700 -0.168 0.000 1.120 212 E HN 0.482 nan 8.360 nan 0.000 0.405 213 Q N 2.152 121.875 119.800 -0.128 0.000 2.377 213 Q HA 0.320 4.659 4.340 -0.002 0.000 0.271 213 Q C -1.475 174.549 176.000 0.041 0.000 1.077 213 Q CA -0.935 54.856 55.803 -0.021 0.000 0.820 213 Q CB 2.168 30.906 28.738 -0.000 0.000 1.347 213 Q HN 0.549 nan 8.270 nan 0.000 0.444 214 H N 0.617 119.675 119.070 -0.019 0.000 2.637 214 H HA 0.417 4.972 4.556 -0.003 0.000 0.363 214 H C -1.618 173.708 175.328 -0.003 0.000 1.131 214 H CA -0.447 55.587 56.048 -0.023 0.000 1.183 214 H CB 1.599 31.350 29.762 -0.019 0.000 1.637 214 H HN 0.565 nan 8.280 nan 0.000 0.531 215 E N 5.000 124.846 120.200 -0.589 0.000 2.293 215 E HA 0.398 4.747 4.350 -0.002 0.000 0.270 215 E C -1.617 174.723 176.600 -0.432 0.000 0.879 215 E CA -1.146 55.053 56.400 -0.335 0.000 0.756 215 E CB 2.391 31.979 29.700 -0.186 0.000 1.208 215 E HN 0.631 nan 8.360 nan 0.000 0.428 216 V N 2.943 122.773 119.914 -0.140 0.000 2.540 216 V HA 0.754 4.873 4.120 -0.002 0.000 0.302 216 V C -1.699 174.375 176.094 -0.033 0.000 1.035 216 V CA -0.511 61.761 62.300 -0.046 0.000 0.873 216 V CB 1.273 33.141 31.823 0.075 0.000 0.992 216 V HN 0.626 nan 8.190 nan 0.000 0.428 217 A N 7.820 130.622 122.820 -0.030 0.000 2.402 217 A HA 0.746 5.064 4.320 -0.002 0.000 0.291 217 A C -1.708 175.848 177.584 -0.046 0.000 1.051 217 A CA -0.499 51.510 52.037 -0.046 0.000 0.716 217 A CB 1.437 20.395 19.000 -0.070 0.000 1.223 217 A HN 0.550 nan 8.150 nan 0.000 0.425 218 V N 2.517 122.401 119.914 -0.050 0.000 2.525 218 V HA 0.562 4.680 4.120 -0.002 0.000 0.299 218 V C 0.310 176.361 176.094 -0.072 0.000 1.034 218 V CA -0.619 61.649 62.300 -0.054 0.000 0.863 218 V CB 2.178 33.992 31.823 -0.014 0.000 0.999 218 V HN 0.812 nan 8.190 nan 0.000 0.423 219 A N 6.913 129.647 122.820 -0.142 0.000 2.322 219 A HA 0.870 5.189 4.320 -0.002 0.000 0.269 219 A C -0.271 177.293 177.584 -0.034 0.000 1.094 219 A CA -0.307 51.672 52.037 -0.096 0.000 0.807 219 A CB 0.679 19.491 19.000 -0.314 0.000 1.047 219 A HN 0.854 nan 8.150 nan 0.000 0.487 220 R N 0.653 121.194 120.500 0.067 0.000 2.680 220 R HA 0.532 4.870 4.340 -0.002 0.000 0.269 220 R C -1.751 174.639 176.300 0.150 0.000 1.026 220 R CA -0.771 55.363 56.100 0.057 0.000 0.889 220 R CB 0.791 31.148 30.300 0.094 0.000 1.241 220 R HN 0.584 nan 8.270 nan 0.000 0.463 221 Y N 0.298 120.719 120.300 0.201 0.000 2.300 221 Y HA 0.195 4.744 4.550 -0.002 0.000 0.328 221 Y C 1.036 177.064 175.900 0.213 0.000 1.270 221 Y CA -0.648 57.598 58.100 0.243 0.000 1.352 221 Y CB 1.042 39.581 38.460 0.131 0.000 1.286 221 Y HN 0.626 nan 8.280 nan 0.000 0.536 222 C N 3.663 123.224 119.300 0.435 0.000 2.638 222 C HA -0.020 4.439 4.460 -0.002 0.000 0.410 222 C C 1.020 176.083 174.990 0.122 0.000 1.404 222 C CA -0.374 58.746 59.018 0.169 0.000 1.651 222 C CB -1.409 26.414 27.740 0.138 0.000 2.495 222 C HN 0.940 nan 8.230 nan 0.000 0.606 223 D N 4.621 125.058 120.400 0.061 0.000 2.368 223 D HA 0.097 4.735 4.640 -0.002 0.000 0.218 223 D C 0.394 176.700 176.300 0.011 0.000 1.112 223 D CA -0.100 53.926 54.000 0.043 0.000 0.834 223 D CB -0.422 40.405 40.800 0.044 0.000 0.953 223 D HN 0.655 nan 8.370 nan 0.000 0.505 224 L N 0.960 122.184 121.223 0.001 0.000 2.461 224 L HA 0.269 4.607 4.340 -0.002 0.000 0.272 224 L C -1.695 175.174 176.870 -0.001 0.000 1.197 224 L CA -1.657 53.180 54.840 -0.006 0.000 0.836 224 L CB -0.164 41.885 42.059 -0.017 0.000 1.105 224 L HN -0.147 nan 8.230 nan 0.000 0.477 225 P HA 0.024 nan 4.420 nan 0.000 0.267 225 P C -0.788 176.523 177.300 0.017 0.000 1.200 225 P CA -0.177 62.934 63.100 0.018 0.000 0.772 225 P CB 0.795 32.516 31.700 0.035 0.000 0.855 226 S N 0.990 116.705 115.700 0.026 0.000 2.482 226 S HA 0.353 4.821 4.470 -0.002 0.000 0.303 226 S C 0.646 175.273 174.600 0.045 0.000 1.091 226 S CA -0.644 57.571 58.200 0.026 0.000 1.057 226 S CB 0.919 64.127 63.200 0.013 0.000 1.031 226 S HN 0.184 nan 8.310 nan 0.000 0.485 227 K N 3.275 123.693 120.400 0.031 0.000 2.444 227 K HA 0.390 4.709 4.320 -0.002 0.000 0.193 227 K C 0.655 177.273 176.600 0.029 0.000 1.024 227 K CA 0.548 56.853 56.287 0.030 0.000 1.077 227 K CB -0.069 32.441 32.500 0.018 0.000 0.833 227 K HN 0.662 nan 8.250 nan 0.000 0.517 228 L N -0.507 120.734 121.223 0.030 0.000 2.818 228 L HA 0.346 4.684 4.340 -0.002 0.000 0.243 228 L C 0.088 176.981 176.870 0.039 0.000 1.185 228 L CA -0.293 54.563 54.840 0.026 0.000 0.988 228 L CB 0.478 42.546 42.059 0.015 0.000 1.292 228 L HN 0.187 nan 8.230 nan 0.000 0.519 229 G N 1.325 110.167 108.800 0.071 0.000 3.081 229 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.603 229 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.603 229 G C -0.725 174.229 174.900 0.090 0.000 1.106 229 G CA -0.167 45.009 45.100 0.127 0.000 1.001 229 G HN 0.689 nan 8.290 nan 0.000 0.445 230 H N -0.930 118.135 119.070 -0.009 0.000 3.060 230 H HA 0.782 5.337 4.556 -0.002 0.000 0.330 230 H C -0.018 175.309 175.328 -0.001 0.000 1.305 230 H CA -0.413 55.632 56.048 -0.004 0.000 1.209 230 H CB 1.300 31.060 29.762 -0.004 0.000 1.913 230 H HN 0.624 nan 8.280 nan 0.000 0.534 231 K N 2.199 122.738 120.400 0.232 0.000 1.379 231 K HA 0.035 4.354 4.320 -0.002 0.000 0.097 231 K C -0.231 176.462 176.600 0.154 0.000 2.247 231 K CA 0.392 56.816 56.287 0.229 0.000 0.961 231 K CB 0.100 32.745 32.500 0.241 0.000 2.447 231 K HN 0.604 nan 8.250 nan 0.000 0.327 232 L N 0.000 121.327 121.223 0.174 0.000 2.949 232 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 232 L CA 0.000 54.897 54.840 0.094 0.000 0.813 232 L CB 0.000 42.099 42.059 0.067 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502