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 3lnh_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPISCPENEK GEFPKNLVQI KSNRDKETKV FYSITGQGAD KPPVGVFIIE DATA SEQUENCE RETGWLKVTQ PLDREAIAKY ILYSHAVSSN GEAVEDPMEI VITVTDQNDN DATA SEQUENCE RPEFTQEVFE GSVAEGAVPG TSVMKVSATD ADDDVNTYNA AIAYTIVSQD DATA SEQUENCE PELPHKNMFT VNRDTGVISV LTSGLDRESY PTYTLVVQAA DLQGEGLSTT DATA SEQUENCE AKAVITVKD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.272 177.300 -0.047 0.000 1.155 5 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 5 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 6 P HA 0.337 nan 4.420 nan 0.000 0.267 6 P C -0.428 176.853 177.300 -0.032 0.000 1.200 6 P CA 0.106 63.181 63.100 -0.042 0.000 0.772 6 P CB 0.449 32.131 31.700 -0.030 0.000 0.855 7 I N 0.932 121.481 120.570 -0.035 0.000 2.441 7 I HA 0.261 4.427 4.170 -0.007 0.000 0.295 7 I C 0.161 176.284 176.117 0.010 0.000 0.994 7 I CA -0.281 61.008 61.300 -0.018 0.000 1.144 7 I CB 1.788 39.764 38.000 -0.039 0.000 1.314 7 I HN 0.216 nan 8.210 nan 0.000 0.445 8 S N 4.001 119.720 115.700 0.031 0.000 2.501 8 S HA 0.577 5.043 4.470 -0.007 0.000 0.301 8 S C -1.185 173.463 174.600 0.080 0.000 1.096 8 S CA -0.537 57.694 58.200 0.052 0.000 1.063 8 S CB 1.787 65.010 63.200 0.039 0.000 1.042 8 S HN 0.708 nan 8.310 nan 0.000 0.494 9 C N 4.487 123.852 119.300 0.108 0.000 2.608 9 C HA 0.658 5.114 4.460 -0.007 0.000 0.325 9 C C -2.969 172.090 174.990 0.116 0.000 1.147 9 C CA -1.880 57.214 59.018 0.126 0.000 1.359 9 C CB 1.055 28.909 27.740 0.189 0.000 1.912 9 C HN 0.588 nan 8.230 nan 0.000 0.466 10 P HA 0.260 nan 4.420 nan 0.000 0.275 10 P C -0.730 176.628 177.300 0.096 0.000 1.227 10 P CA 0.154 63.303 63.100 0.080 0.000 0.781 10 P CB 0.490 32.227 31.700 0.060 0.000 0.906 11 E N 1.970 122.221 120.200 0.085 0.000 2.392 11 E HA 0.126 4.472 4.350 -0.007 0.000 0.256 11 E C -0.181 176.464 176.600 0.075 0.000 1.145 11 E CA -0.655 55.795 56.400 0.083 0.000 0.929 11 E CB -0.210 29.531 29.700 0.068 0.000 0.998 11 E HN 0.219 nan 8.360 nan 0.000 0.442 12 N N 0.226 118.969 118.700 0.071 0.000 2.725 12 N HA -0.183 4.553 4.740 -0.007 0.000 0.249 12 N C -1.136 174.431 175.510 0.096 0.000 1.103 12 N CA 1.210 54.300 53.050 0.068 0.000 0.707 12 N CB -1.382 37.134 38.487 0.047 0.000 1.043 12 N HN 0.630 nan 8.380 nan 0.000 0.553 13 E N 0.630 120.916 120.200 0.144 0.000 2.373 13 E HA 0.146 4.492 4.350 -0.007 0.000 0.267 13 E C 0.892 177.622 176.600 0.216 0.000 1.032 13 E CA 0.056 56.547 56.400 0.152 0.000 0.889 13 E CB 0.912 30.701 29.700 0.149 0.000 0.984 13 E HN 0.429 nan 8.360 nan 0.000 0.425 14 K N 0.384 120.841 120.400 0.096 0.000 2.303 14 K HA 0.785 5.101 4.320 -0.007 0.000 0.233 14 K C 0.305 176.866 176.600 -0.065 0.000 1.046 14 K CA -0.379 55.964 56.287 0.093 0.000 0.895 14 K CB 1.507 34.041 32.500 0.056 0.000 1.220 14 K HN 0.601 nan 8.250 nan 0.000 0.470 15 G N -0.024 108.746 108.800 -0.051 0.000 2.526 15 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.250 15 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.250 15 G C -1.393 173.391 174.900 -0.193 0.000 1.289 15 G CA -0.388 44.626 45.100 -0.144 0.000 0.947 15 G HN 0.842 nan 8.290 nan 0.000 0.517 16 E N -0.621 119.446 120.200 -0.221 0.000 2.338 16 E HA 0.548 4.894 4.350 -0.007 0.000 0.272 16 E C -0.719 175.678 176.600 -0.338 0.000 1.029 16 E CA -0.327 55.978 56.400 -0.159 0.000 0.872 16 E CB 0.338 29.974 29.700 -0.106 0.000 1.015 16 E HN 0.312 nan 8.360 nan 0.000 0.417 17 F N 3.739 123.665 119.950 -0.039 0.000 2.522 17 F HA 0.417 4.939 4.527 -0.007 0.000 0.324 17 F C -1.570 174.204 175.800 -0.043 0.000 1.077 17 F CA -1.691 56.282 58.000 -0.045 0.000 0.944 17 F CB 1.245 40.216 39.000 -0.048 0.000 1.175 17 F HN 0.422 nan 8.300 nan 0.000 0.468 18 P HA 0.391 nan 4.420 nan 0.000 0.278 18 P C -1.678 175.628 177.300 0.010 0.000 1.258 18 P CA -0.751 62.455 63.100 0.177 0.000 0.811 18 P CB 1.233 32.997 31.700 0.107 0.000 1.063 19 K N 1.154 121.567 120.400 0.022 0.000 2.270 19 K HA 0.362 4.678 4.320 -0.007 0.000 0.255 19 K C -0.396 176.197 176.600 -0.011 0.000 0.936 19 K CA -0.773 55.467 56.287 -0.078 0.000 0.809 19 K CB 1.110 33.527 32.500 -0.138 0.000 1.131 19 K HN 0.308 nan 8.250 nan 0.000 0.427 20 N N 2.512 121.164 118.700 -0.080 0.000 2.497 20 N HA 0.094 4.830 4.740 -0.007 0.000 0.268 20 N C 0.494 176.062 175.510 0.097 0.000 1.171 20 N CA 0.116 53.143 53.050 -0.038 0.000 0.948 20 N CB 0.731 39.005 38.487 -0.355 0.000 1.069 20 N HN 0.465 nan 8.380 nan 0.000 0.460 21 L N 1.146 122.498 121.223 0.214 0.000 2.356 21 L HA 0.377 4.713 4.340 -0.007 0.000 0.193 21 L C 0.348 177.349 176.870 0.218 0.000 1.087 21 L CA 0.320 55.272 54.840 0.186 0.000 0.817 21 L CB 0.231 42.387 42.059 0.161 0.000 1.035 21 L HN 0.268 nan 8.230 nan 0.000 0.482 22 V N -0.463 119.597 119.914 0.242 0.000 3.077 22 V HA 0.240 4.356 4.120 -0.007 0.000 0.299 22 V C -1.596 174.397 176.094 -0.167 0.000 1.276 22 V CA -0.568 61.783 62.300 0.086 0.000 0.993 22 V CB 2.261 34.070 31.823 -0.023 0.000 1.076 22 V HN 0.244 nan 8.190 nan 0.000 0.434 23 Q N 4.350 123.720 119.800 -0.717 0.000 2.296 23 Q HA 0.585 4.921 4.340 -0.007 0.000 0.257 23 Q C -0.993 174.624 176.000 -0.638 0.000 0.942 23 Q CA -0.415 54.701 55.803 -1.145 0.000 0.939 23 Q CB 1.174 28.727 28.738 -1.974 0.000 1.198 23 Q HN 0.711 nan 8.270 nan 0.000 0.429 24 I N 4.026 124.256 120.570 -0.566 0.000 2.365 24 I HA 0.345 4.511 4.170 -0.007 0.000 0.291 24 I C -0.035 175.737 176.117 -0.576 0.000 1.004 24 I CA -0.244 60.783 61.300 -0.454 0.000 1.311 24 I CB 1.179 38.970 38.000 -0.349 0.000 1.401 24 I HN 0.451 nan 8.210 nan 0.000 0.491 25 K N 3.966 124.185 120.400 -0.303 0.000 2.426 25 K HA 0.533 4.849 4.320 -0.007 0.000 0.251 25 K C -1.172 175.449 176.600 0.035 0.000 0.941 25 K CA -0.491 55.708 56.287 -0.148 0.000 0.808 25 K CB 2.218 34.628 32.500 -0.150 0.000 1.265 25 K HN 0.584 nan 8.250 nan 0.000 0.432 26 S N 1.258 117.058 115.700 0.166 0.000 2.593 26 S HA 0.159 4.625 4.470 -0.007 0.000 0.297 26 S C 0.614 175.245 174.600 0.052 0.000 1.112 26 S CA -0.587 57.679 58.200 0.111 0.000 1.043 26 S CB 1.356 64.629 63.200 0.123 0.000 1.054 26 S HN 0.775 nan 8.310 nan 0.000 0.516 27 N N 2.395 121.111 118.700 0.027 0.000 2.309 27 N HA 0.018 4.754 4.740 -0.007 0.000 0.182 27 N C 1.005 176.522 175.510 0.011 0.000 1.018 27 N CA 1.110 54.167 53.050 0.012 0.000 0.876 27 N CB -0.081 38.409 38.487 0.005 0.000 0.972 27 N HN 0.560 nan 8.380 nan 0.000 0.434 28 R N 0.137 120.645 120.500 0.012 0.000 2.541 28 R HA 0.016 4.352 4.340 -0.007 0.000 0.245 28 R C 0.412 176.713 176.300 0.001 0.000 1.154 28 R CA 0.003 56.106 56.100 0.004 0.000 1.179 28 R CB -0.046 30.255 30.300 0.001 0.000 1.189 28 R HN 0.247 nan 8.270 nan 0.000 0.526 29 D N 1.334 121.741 120.400 0.011 0.000 2.149 29 D HA -0.112 4.524 4.640 -0.007 0.000 0.201 29 D C 1.256 177.556 176.300 -0.000 0.000 0.972 29 D CA 1.336 55.344 54.000 0.013 0.000 0.835 29 D CB 0.411 41.230 40.800 0.031 0.000 0.966 29 D HN 0.077 nan 8.370 nan 0.000 0.476 30 K N -0.240 120.161 120.400 0.001 0.000 2.314 30 K HA 0.082 4.398 4.320 -0.007 0.000 0.198 30 K C 1.946 178.545 176.600 -0.001 0.000 1.045 30 K CA 0.273 56.559 56.287 -0.001 0.000 0.988 30 K CB 0.305 32.805 32.500 -0.001 0.000 0.783 30 K HN 0.176 nan 8.250 nan 0.000 0.484 31 E N 0.092 120.291 120.200 -0.001 0.000 2.072 31 E HA -0.079 4.268 4.350 -0.007 0.000 0.191 31 E C 0.662 177.261 176.600 -0.000 0.000 0.985 31 E CA 0.864 57.264 56.400 -0.000 0.000 0.801 31 E CB 0.310 30.010 29.700 0.000 0.000 0.750 31 E HN 0.017 nan 8.360 nan 0.000 0.452 32 T N -0.467 114.085 114.554 -0.004 0.000 2.853 32 T HA 0.264 4.610 4.350 -0.007 0.000 0.311 32 T C -1.700 172.992 174.700 -0.013 0.000 1.307 32 T CA -0.948 61.151 62.100 -0.002 0.000 1.019 32 T CB 1.565 70.435 68.868 0.004 0.000 1.264 32 T HN -0.147 nan 8.240 nan 0.000 0.497 33 K N 2.493 122.890 120.400 -0.005 0.000 2.412 33 K HA 0.489 4.805 4.320 -0.007 0.000 0.284 33 K C -1.029 175.542 176.600 -0.049 0.000 1.046 33 K CA -0.043 56.223 56.287 -0.034 0.000 0.999 33 K CB -0.033 32.472 32.500 0.008 0.000 0.941 33 K HN 0.375 nan 8.250 nan 0.000 0.474 34 V N 6.211 126.018 119.914 -0.177 0.000 2.495 34 V HA 0.472 4.588 4.120 -0.007 0.000 0.298 34 V C -0.714 175.087 176.094 -0.488 0.000 1.031 34 V CA -0.721 61.417 62.300 -0.270 0.000 0.871 34 V CB 0.928 32.534 31.823 -0.361 0.000 0.988 34 V HN 0.592 nan 8.190 nan 0.000 0.432 35 F N 3.452 123.193 119.950 -0.348 0.000 2.450 35 F HA 0.660 5.183 4.527 -0.007 0.000 0.332 35 F C -0.358 175.228 175.800 -0.357 0.000 1.093 35 F CA -0.560 57.292 58.000 -0.247 0.000 1.003 35 F CB 1.546 40.493 39.000 -0.089 0.000 1.151 35 F HN 0.346 nan 8.300 nan 0.000 0.474 36 Y N 0.763 121.179 120.300 0.193 0.000 2.377 36 Y HA 0.632 5.178 4.550 -0.007 0.000 0.339 36 Y C 0.067 176.063 175.900 0.160 0.000 1.011 36 Y CA -0.592 57.592 58.100 0.140 0.000 1.093 36 Y CB 2.128 40.630 38.460 0.069 0.000 1.201 36 Y HN 0.439 nan 8.280 nan 0.000 0.455 37 S N 3.079 118.975 115.700 0.326 0.000 2.588 37 S HA 0.756 5.222 4.470 -0.007 0.000 0.275 37 S C -1.171 173.614 174.600 0.307 0.000 1.130 37 S CA -0.823 57.535 58.200 0.264 0.000 0.855 37 S CB 1.611 64.920 63.200 0.182 0.000 1.116 37 S HN 0.564 nan 8.310 nan 0.000 0.472 38 I N -0.069 120.653 120.570 0.253 0.000 2.608 38 I HA 0.859 5.025 4.170 -0.007 0.000 0.295 38 I C -0.314 175.952 176.117 0.248 0.000 1.049 38 I CA -0.621 60.833 61.300 0.256 0.000 1.063 38 I CB 2.237 40.331 38.000 0.157 0.000 1.248 38 I HN 0.643 nan 8.210 nan 0.000 0.424 39 T N 1.035 115.771 114.554 0.303 0.000 2.907 39 T HA 0.975 5.321 4.350 -0.007 0.000 0.290 39 T C 0.036 174.883 174.700 0.245 0.000 1.066 39 T CA -0.448 61.801 62.100 0.249 0.000 1.012 39 T CB 1.572 70.598 68.868 0.264 0.000 1.184 39 T HN 1.925 nan 8.240 nan 0.000 0.522 40 G N 0.254 109.176 108.800 0.203 0.000 2.423 40 G HA2 0.081 4.037 3.960 -0.007 0.000 0.684 40 G HA3 0.081 4.037 3.960 -0.007 0.000 0.684 40 G C -1.259 173.747 174.900 0.177 0.000 1.309 40 G CA -1.145 44.076 45.100 0.202 0.000 0.950 40 G HN 0.916 nan 8.290 nan 0.000 0.587 41 Q N 0.341 120.250 119.800 0.181 0.000 2.262 41 Q HA 0.404 4.740 4.340 -0.007 0.000 0.272 41 Q C 1.323 177.509 176.000 0.310 0.000 1.076 41 Q CA 1.403 57.325 55.803 0.199 0.000 0.905 41 Q CB 0.706 29.542 28.738 0.164 0.000 1.182 41 Q HN 2.273 nan 8.270 nan 0.000 0.390 42 G N 1.455 110.423 108.800 0.279 0.000 2.231 42 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.206 42 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.206 42 G C 0.393 175.435 174.900 0.236 0.000 0.996 42 G CA 0.147 45.430 45.100 0.305 0.000 0.645 42 G HN 0.695 nan 8.290 nan 0.000 0.498 43 A N 0.744 123.681 122.820 0.194 0.000 2.213 43 A HA 0.559 4.875 4.320 -0.007 0.000 0.220 43 A C 1.667 179.321 177.584 0.116 0.000 2.232 43 A CA 1.565 53.698 52.037 0.161 0.000 1.017 43 A CB -0.181 18.916 19.000 0.162 0.000 1.372 43 A HN 0.589 nan 8.150 nan 0.000 0.614 44 D N -0.246 120.220 120.400 0.111 0.000 2.379 44 D HA 0.149 4.785 4.640 -0.007 0.000 0.208 44 D C 0.305 176.649 176.300 0.073 0.000 1.065 44 D CA 0.308 54.356 54.000 0.081 0.000 0.848 44 D CB 0.163 41.005 40.800 0.070 0.000 0.949 44 D HN 0.316 nan 8.370 nan 0.000 0.509 45 K N 0.715 121.170 120.400 0.092 0.000 2.208 45 K HA 0.464 4.780 4.320 -0.007 0.000 0.247 45 K C -2.783 173.872 176.600 0.092 0.000 0.953 45 K CA -2.310 54.027 56.287 0.083 0.000 0.837 45 K CB 1.929 34.483 32.500 0.090 0.000 1.131 45 K HN -0.190 nan 8.250 nan 0.000 0.431 46 P HA -0.014 nan 4.420 nan 0.000 0.261 46 P C -2.476 174.887 177.300 0.104 0.000 1.183 46 P CA -0.661 62.483 63.100 0.073 0.000 0.761 46 P CB -0.182 31.549 31.700 0.052 0.000 0.785 47 P HA 0.075 nan 4.420 nan 0.000 0.287 47 P C -0.509 176.836 177.300 0.074 0.000 1.307 47 P CA -0.087 63.066 63.100 0.087 0.000 0.777 47 P CB 0.466 32.221 31.700 0.093 0.000 0.883 48 V N 3.382 123.325 119.914 0.048 0.000 2.655 48 V HA 0.284 4.400 4.120 -0.007 0.000 0.300 48 V C 1.785 177.887 176.094 0.012 0.000 1.044 48 V CA 1.451 63.776 62.300 0.041 0.000 1.095 48 V CB -0.227 31.615 31.823 0.032 0.000 0.952 48 V HN 1.008 nan 8.190 nan 0.000 0.485 49 G N 3.340 112.151 108.800 0.019 0.000 2.162 49 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.260 49 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.260 49 G C 0.564 175.411 174.900 -0.088 0.000 0.976 49 G CA 0.324 45.418 45.100 -0.011 0.000 0.655 49 G HN 0.660 nan 8.290 nan 0.000 0.533 50 V N -0.851 118.975 119.914 -0.148 0.000 2.343 50 V HA 0.125 4.242 4.120 -0.007 0.000 0.247 50 V C 1.294 176.996 176.094 -0.654 0.000 1.051 50 V CA 1.954 64.001 62.300 -0.421 0.000 1.036 50 V CB -0.424 31.094 31.823 -0.510 0.000 0.654 50 V HN 0.352 nan 8.190 nan 0.000 0.451 51 F N -0.251 119.627 119.950 -0.121 0.000 2.495 51 F HA 0.700 5.223 4.527 -0.007 0.000 0.327 51 F C 0.000 175.791 175.800 -0.016 0.000 1.103 51 F CA -1.084 56.868 58.000 -0.079 0.000 0.949 51 F CB 1.310 40.239 39.000 -0.119 0.000 1.142 51 F HN -0.041 nan 8.300 nan 0.000 0.457 52 I N 0.757 121.437 120.570 0.182 0.000 3.108 52 I HA 0.763 4.929 4.170 -0.007 0.000 0.312 52 I C -1.541 174.670 176.117 0.157 0.000 1.095 52 I CA -1.128 60.258 61.300 0.143 0.000 1.000 52 I CB 2.775 40.834 38.000 0.099 0.000 1.229 52 I HN 0.632 nan 8.210 nan 0.000 0.454 53 I N 1.435 122.093 120.570 0.147 0.000 2.619 53 I HA 0.351 4.517 4.170 -0.007 0.000 0.292 53 I C -0.566 175.646 176.117 0.159 0.000 1.100 53 I CA -0.389 61.001 61.300 0.150 0.000 1.043 53 I CB 2.208 40.292 38.000 0.139 0.000 1.239 53 I HN 0.722 nan 8.210 nan 0.000 0.420 54 E N 6.307 126.607 120.200 0.167 0.000 2.351 54 E HA 0.052 4.398 4.350 -0.007 0.000 0.266 54 E C 0.784 177.501 176.600 0.194 0.000 1.031 54 E CA -0.124 56.377 56.400 0.168 0.000 0.911 54 E CB 0.839 30.648 29.700 0.183 0.000 0.986 54 E HN 0.529 nan 8.360 nan 0.000 0.446 55 R N 3.621 124.249 120.500 0.213 0.000 2.148 55 R HA -0.154 4.182 4.340 -0.007 0.000 0.227 55 R C 0.818 177.260 176.300 0.237 0.000 1.103 55 R CA 1.375 57.646 56.100 0.286 0.000 0.983 55 R CB 0.083 30.587 30.300 0.339 0.000 0.874 55 R HN 0.504 nan 8.270 nan 0.000 0.451 56 E N 0.426 120.698 120.200 0.119 0.000 2.201 56 E HA -0.031 4.315 4.350 -0.007 0.000 0.193 56 E C 1.742 178.397 176.600 0.091 0.000 0.957 56 E CA 1.289 57.671 56.400 -0.030 0.000 0.858 56 E CB 0.484 30.122 29.700 -0.103 0.000 0.816 56 E HN 0.568 nan 8.360 nan 0.000 0.475 57 T N -2.745 111.872 114.554 0.106 0.000 3.031 57 T HA 0.176 4.522 4.350 -0.007 0.000 0.254 57 T C 1.655 176.250 174.700 -0.175 0.000 1.060 57 T CA 0.708 62.840 62.100 0.054 0.000 1.135 57 T CB 0.457 69.450 68.868 0.208 0.000 0.896 57 T HN 0.247 nan 8.240 nan 0.000 0.472 58 G N 0.446 109.130 108.800 -0.193 0.000 2.132 58 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.234 58 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.234 58 G C -0.197 174.474 174.900 -0.382 0.000 0.989 58 G CA -0.294 44.446 45.100 -0.601 0.000 0.676 58 G HN 0.603 nan 8.290 nan 0.000 0.522 59 W N -0.013 121.206 121.300 -0.135 0.000 2.446 59 W HA 0.590 5.246 4.660 -0.007 0.000 0.316 59 W C 0.688 177.185 176.519 -0.037 0.000 1.376 59 W CA -0.818 56.479 57.345 -0.079 0.000 1.300 59 W CB 0.603 30.037 29.460 -0.043 0.000 1.351 59 W HN 0.241 nan 8.180 nan 0.000 0.530 60 L N 5.981 127.337 121.223 0.221 0.000 2.331 60 L HA 0.348 4.684 4.340 -0.007 0.000 0.278 60 L C -0.450 176.562 176.870 0.237 0.000 1.106 60 L CA 0.050 54.993 54.840 0.172 0.000 0.824 60 L CB 0.149 42.251 42.059 0.071 0.000 1.142 60 L HN 0.312 nan 8.230 nan 0.000 0.443 61 K N 3.680 124.212 120.400 0.219 0.000 2.426 61 K HA 0.595 4.911 4.320 -0.007 0.000 0.251 61 K C -1.632 175.103 176.600 0.225 0.000 0.941 61 K CA -0.936 55.469 56.287 0.196 0.000 0.808 61 K CB 2.649 35.229 32.500 0.134 0.000 1.265 61 K HN 0.396 nan 8.250 nan 0.000 0.432 62 V N 2.037 122.059 119.914 0.179 0.000 2.472 62 V HA 0.229 4.345 4.120 -0.007 0.000 0.290 62 V C 0.730 176.860 176.094 0.059 0.000 1.037 62 V CA 0.090 62.394 62.300 0.007 0.000 0.908 62 V CB 1.435 33.270 31.823 0.020 0.000 0.985 62 V HN 1.020 nan 8.190 nan 0.000 0.454 63 T N 2.576 117.053 114.554 -0.129 0.000 3.040 63 T HA 0.304 4.650 4.350 -0.007 0.000 0.250 63 T C 0.264 174.717 174.700 -0.411 0.000 1.058 63 T CA 0.419 62.464 62.100 -0.092 0.000 0.988 63 T CB -0.094 68.705 68.868 -0.116 0.000 0.993 63 T HN 0.878 nan 8.240 nan 0.000 0.519 64 Q N -0.342 119.043 119.800 -0.690 0.000 2.630 64 Q HA 0.603 4.939 4.340 -0.007 0.000 0.295 64 Q C -3.440 172.053 176.000 -0.845 0.000 0.944 64 Q CA -2.501 52.664 55.803 -1.063 0.000 0.766 64 Q CB 0.600 29.012 28.738 -0.542 0.000 1.471 64 Q HN -0.086 nan 8.270 nan 0.000 0.416 65 P HA 0.148 nan 4.420 nan 0.000 0.271 65 P C -0.844 176.390 177.300 -0.110 0.000 1.216 65 P CA 0.018 63.019 63.100 -0.166 0.000 0.776 65 P CB 0.466 32.120 31.700 -0.076 0.000 0.881 66 L N 2.128 123.348 121.223 -0.006 0.000 2.387 66 L HA 0.529 4.865 4.340 -0.007 0.000 0.266 66 L C 0.416 177.320 176.870 0.058 0.000 1.059 66 L CA -0.321 54.545 54.840 0.042 0.000 0.801 66 L CB 0.778 42.913 42.059 0.126 0.000 1.223 66 L HN 0.309 nan 8.230 nan 0.000 0.456 67 D N -0.104 120.342 120.400 0.077 0.000 2.476 67 D HA 0.190 4.826 4.640 -0.007 0.000 0.251 67 D C 0.522 176.852 176.300 0.050 0.000 1.291 67 D CA -0.500 53.530 54.000 0.050 0.000 0.939 67 D CB 1.330 42.147 40.800 0.028 0.000 1.221 67 D HN 0.351 nan 8.370 nan 0.000 0.567 68 R N 2.178 122.704 120.500 0.043 0.000 2.105 68 R HA -0.145 4.191 4.340 -0.007 0.000 0.239 68 R C 0.634 176.933 176.300 -0.001 0.000 1.135 68 R CA 1.466 57.581 56.100 0.024 0.000 0.967 68 R CB 0.378 30.692 30.300 0.024 0.000 0.861 68 R HN 0.369 nan 8.270 nan 0.000 0.442 69 E N -0.391 119.810 120.200 0.002 0.000 2.358 69 E HA -0.029 4.317 4.350 -0.007 0.000 0.195 69 E C 1.428 178.021 176.600 -0.012 0.000 1.010 69 E CA 0.970 57.366 56.400 -0.007 0.000 0.856 69 E CB 0.104 29.802 29.700 -0.002 0.000 0.795 69 E HN 0.407 nan 8.360 nan 0.000 0.504 70 A N 0.271 123.086 122.820 -0.008 0.000 1.844 70 A HA 0.201 4.517 4.320 -0.007 0.000 0.212 70 A C 0.756 178.313 177.584 -0.046 0.000 1.221 70 A CA 0.646 52.675 52.037 -0.013 0.000 0.607 70 A CB 0.240 19.244 19.000 0.007 0.000 0.878 70 A HN 0.147 nan 8.150 nan 0.000 0.451 71 I N -1.892 118.634 120.570 -0.073 0.000 2.512 71 I HA 0.461 4.627 4.170 -0.007 0.000 0.287 71 I C 0.528 176.527 176.117 -0.196 0.000 1.069 71 I CA -0.297 60.879 61.300 -0.207 0.000 1.056 71 I CB 2.285 40.027 38.000 -0.430 0.000 1.229 71 I HN 0.195 nan 8.210 nan 0.000 0.429 72 A N 5.152 127.873 122.820 -0.166 0.000 2.220 72 A HA 0.253 4.569 4.320 -0.007 0.000 0.211 72 A C 0.707 178.237 177.584 -0.090 0.000 1.176 72 A CA 0.530 52.517 52.037 -0.084 0.000 0.834 72 A CB 0.290 19.260 19.000 -0.050 0.000 0.868 72 A HN 0.629 nan 8.150 nan 0.000 0.488 73 K N -0.291 119.988 120.400 -0.202 0.000 2.581 73 K HA 0.501 4.817 4.320 -0.007 0.000 0.249 73 K C -2.155 174.302 176.600 -0.239 0.000 0.966 73 K CA -0.469 55.739 56.287 -0.132 0.000 0.811 73 K CB 1.127 33.578 32.500 -0.080 0.000 1.223 73 K HN 0.203 nan 8.250 nan 0.000 0.438 74 Y N 3.683 123.979 120.300 -0.007 0.000 2.360 74 Y HA 0.470 5.017 4.550 -0.005 0.000 0.337 74 Y C 0.076 175.912 175.900 -0.107 0.000 1.039 74 Y CA -0.792 57.289 58.100 -0.033 0.000 1.109 74 Y CB 1.507 39.933 38.460 -0.056 0.000 1.201 74 Y HN 0.338 nan 8.280 nan 0.000 0.458 75 I N 5.318 125.926 120.570 0.063 0.000 2.382 75 I HA 0.369 4.535 4.170 -0.007 0.000 0.285 75 I C -0.837 175.240 176.117 -0.066 0.000 1.007 75 I CA -0.167 61.100 61.300 -0.056 0.000 1.142 75 I CB 0.706 38.681 38.000 -0.042 0.000 1.289 75 I HN 0.404 nan 8.210 nan 0.000 0.453 76 L N 5.677 126.778 121.223 -0.203 0.000 2.279 76 L HA 0.607 4.943 4.340 -0.007 0.000 0.262 76 L C -1.367 175.286 176.870 -0.362 0.000 1.019 76 L CA -1.053 53.703 54.840 -0.141 0.000 0.823 76 L CB 1.933 43.913 42.059 -0.131 0.000 1.358 76 L HN 0.332 nan 8.230 nan 0.000 0.432 77 Y N -0.463 119.828 120.300 -0.016 0.000 2.406 77 Y HA 0.352 4.899 4.550 -0.006 0.000 0.340 77 Y C 0.079 175.889 175.900 -0.150 0.000 0.975 77 Y CA -0.751 57.286 58.100 -0.105 0.000 1.056 77 Y CB 2.360 40.748 38.460 -0.119 0.000 1.210 77 Y HN 0.493 nan 8.280 nan 0.000 0.448 78 S N 2.957 118.613 115.700 -0.075 0.000 2.508 78 S HA 0.537 5.004 4.470 -0.007 0.000 0.284 78 S C -1.022 173.464 174.600 -0.189 0.000 1.192 78 S CA -0.714 57.466 58.200 -0.034 0.000 1.070 78 S CB 0.654 63.859 63.200 0.008 0.000 1.004 78 S HN 0.657 nan 8.310 nan 0.000 0.493 79 H N 0.889 120.052 119.070 0.156 0.000 2.572 79 H HA 0.667 5.219 4.556 -0.006 0.000 0.359 79 H C -0.716 174.679 175.328 0.113 0.000 1.134 79 H CA -0.758 55.360 56.048 0.118 0.000 1.187 79 H CB 2.042 31.856 29.762 0.086 0.000 1.597 79 H HN 0.896 nan 8.280 nan 0.000 0.524 80 A N 3.362 126.268 122.820 0.144 0.000 2.363 80 A HA 0.514 4.830 4.320 -0.007 0.000 0.296 80 A C -0.747 176.814 177.584 -0.038 0.000 1.237 80 A CA -0.559 51.456 52.037 -0.036 0.000 0.773 80 A CB 0.524 19.506 19.000 -0.031 0.000 1.153 80 A HN 0.361 nan 8.150 nan 0.000 0.473 81 V N 2.581 122.465 119.914 -0.050 0.000 2.495 81 V HA 0.583 4.699 4.120 -0.007 0.000 0.298 81 V C 0.723 176.831 176.094 0.024 0.000 1.031 81 V CA -0.318 61.981 62.300 -0.000 0.000 0.871 81 V CB 1.862 33.694 31.823 0.015 0.000 0.988 81 V HN 1.063 nan 8.190 nan 0.000 0.432 82 S N 2.557 118.271 115.700 0.023 0.000 2.645 82 S HA 0.178 4.645 4.470 -0.007 0.000 0.266 82 S C 1.409 176.069 174.600 0.099 0.000 1.258 82 S CA 0.142 58.377 58.200 0.058 0.000 0.990 82 S CB 1.297 64.510 63.200 0.022 0.000 0.967 82 S HN 1.080 nan 8.310 nan 0.000 0.556 83 S N 1.040 116.828 115.700 0.147 0.000 2.469 83 S HA -0.198 4.268 4.470 -0.007 0.000 0.238 83 S C 1.353 175.969 174.600 0.027 0.000 0.998 83 S CA 1.074 59.346 58.200 0.120 0.000 0.957 83 S CB -1.047 62.257 63.200 0.174 0.000 0.764 83 S HN 0.931 nan 8.310 nan 0.000 0.514 84 N N 1.569 120.282 118.700 0.022 0.000 2.463 84 N HA 0.190 4.926 4.740 -0.007 0.000 0.181 84 N C 1.210 176.712 175.510 -0.013 0.000 1.078 84 N CA 0.842 53.893 53.050 0.002 0.000 0.902 84 N CB -0.753 37.738 38.487 0.006 0.000 0.970 84 N HN 0.648 nan 8.380 nan 0.000 0.451 85 G N -0.991 107.798 108.800 -0.018 0.000 2.131 85 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.201 85 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.201 85 G C -0.848 174.040 174.900 -0.020 0.000 1.000 85 G CA -0.142 44.939 45.100 -0.031 0.000 0.680 85 G HN 0.359 nan 8.290 nan 0.000 0.514 86 E N -0.073 120.122 120.200 -0.008 0.000 2.199 86 E HA 0.659 5.005 4.350 -0.007 0.000 0.269 86 E C 0.410 177.012 176.600 0.003 0.000 0.899 86 E CA -0.109 56.289 56.400 -0.003 0.000 0.772 86 E CB 1.723 31.422 29.700 -0.001 0.000 1.155 86 E HN 0.817 nan 8.360 nan 0.000 0.408 87 A N 2.232 125.058 122.820 0.010 0.000 2.491 87 A HA 0.163 4.479 4.320 -0.007 0.000 0.261 87 A C 1.242 178.837 177.584 0.017 0.000 1.101 87 A CA -0.106 51.946 52.037 0.024 0.000 0.772 87 A CB -0.133 18.894 19.000 0.045 0.000 1.043 87 A HN 0.491 nan 8.150 nan 0.000 0.501 88 V N -0.594 119.327 119.914 0.010 0.000 3.406 88 V HA 0.229 4.345 4.120 -0.007 0.000 0.263 88 V C 0.375 176.477 176.094 0.014 0.000 1.172 88 V CA 0.708 63.011 62.300 0.006 0.000 1.140 88 V CB -0.642 31.176 31.823 -0.008 0.000 0.784 88 V HN 0.694 nan 8.190 nan 0.000 0.467 89 E N 0.209 120.424 120.200 0.024 0.000 2.393 89 E HA 0.411 4.757 4.350 -0.007 0.000 0.273 89 E C -1.405 175.215 176.600 0.032 0.000 0.918 89 E CA -0.726 55.690 56.400 0.027 0.000 0.773 89 E CB 1.832 31.552 29.700 0.035 0.000 1.275 89 E HN 0.241 nan 8.360 nan 0.000 0.451 90 D N 1.853 122.268 120.400 0.025 0.000 2.399 90 D HA 0.180 4.816 4.640 -0.007 0.000 0.241 90 D C -2.139 174.169 176.300 0.012 0.000 1.133 90 D CA -1.044 52.970 54.000 0.023 0.000 0.890 90 D CB 0.315 41.126 40.800 0.019 0.000 1.201 90 D HN -0.056 nan 8.370 nan 0.000 0.432 91 P HA -0.010 nan 4.420 nan 0.000 0.261 91 P C -0.251 177.079 177.300 0.050 0.000 1.183 91 P CA 0.342 63.373 63.100 -0.114 0.000 0.761 91 P CB 0.358 31.951 31.700 -0.178 0.000 0.785 92 M N 2.754 122.369 119.600 0.026 0.000 2.180 92 M HA 0.182 4.658 4.480 -0.007 0.000 0.350 92 M C 0.227 176.505 176.300 -0.036 0.000 1.125 92 M CA -0.617 54.703 55.300 0.032 0.000 1.031 92 M CB 0.833 33.421 32.600 -0.019 0.000 1.623 92 M HN 0.292 nan 8.290 nan 0.000 0.451 93 E N 4.973 125.098 120.200 -0.124 0.000 2.324 93 E HA 0.212 4.558 4.350 -0.007 0.000 0.271 93 E C -1.432 174.961 176.600 -0.345 0.000 1.028 93 E CA -0.002 56.089 56.400 -0.514 0.000 0.890 93 E CB 0.600 30.081 29.700 -0.366 0.000 1.004 93 E HN 0.642 nan 8.360 nan 0.000 0.431 94 I N 5.146 125.473 120.570 -0.404 0.000 2.382 94 I HA 0.188 4.354 4.170 -0.007 0.000 0.286 94 I C -0.730 175.238 176.117 -0.249 0.000 1.002 94 I CA -0.899 60.243 61.300 -0.263 0.000 1.135 94 I CB 1.767 39.629 38.000 -0.231 0.000 1.288 94 I HN 0.251 nan 8.210 nan 0.000 0.448 95 V N 7.698 127.505 119.914 -0.177 0.000 2.383 95 V HA 0.409 4.525 4.120 -0.007 0.000 0.275 95 V C 0.115 176.148 176.094 -0.102 0.000 1.036 95 V CA -0.336 61.889 62.300 -0.126 0.000 0.889 95 V CB 1.426 33.195 31.823 -0.090 0.000 0.985 95 V HN 0.475 nan 8.190 nan 0.000 0.459 96 I N 4.271 124.794 120.570 -0.079 0.000 2.355 96 I HA 0.345 4.511 4.170 -0.007 0.000 0.288 96 I C 0.233 176.405 176.117 0.091 0.000 0.999 96 I CA -0.090 61.188 61.300 -0.036 0.000 1.163 96 I CB 1.776 39.651 38.000 -0.209 0.000 1.316 96 I HN 0.501 nan 8.210 nan 0.000 0.454 97 T N 5.743 120.339 114.554 0.071 0.000 2.799 97 T HA 0.356 4.702 4.350 -0.007 0.000 0.286 97 T C 0.026 174.797 174.700 0.118 0.000 0.973 97 T CA -0.468 61.676 62.100 0.074 0.000 1.035 97 T CB 1.526 70.413 68.868 0.032 0.000 0.932 97 T HN 0.181 nan 8.240 nan 0.000 0.469 98 V N 4.829 124.817 119.914 0.123 0.000 2.348 98 V HA 0.320 4.437 4.120 -0.007 0.000 0.270 98 V C 0.990 177.129 176.094 0.076 0.000 1.037 98 V CA -0.951 61.430 62.300 0.135 0.000 0.872 98 V CB 0.415 32.334 31.823 0.161 0.000 1.002 98 V HN 1.085 nan 8.190 nan 0.000 0.464 99 T N 0.720 115.317 114.554 0.071 0.000 2.910 99 T HA 0.363 4.709 4.350 -0.007 0.000 0.293 99 T C -0.283 174.442 174.700 0.042 0.000 1.015 99 T CA -0.687 61.440 62.100 0.046 0.000 1.094 99 T CB 1.438 70.331 68.868 0.041 0.000 0.968 99 T HN 0.592 nan 8.240 nan 0.000 0.521 100 D N 1.078 121.494 120.400 0.027 0.000 2.341 100 D HA 0.214 4.850 4.640 -0.007 0.000 0.245 100 D C -0.278 176.038 176.300 0.026 0.000 1.106 100 D CA -0.056 53.958 54.000 0.022 0.000 0.905 100 D CB 0.665 41.470 40.800 0.008 0.000 1.202 100 D HN 0.364 nan 8.370 nan 0.000 0.426 101 Q N 1.761 121.576 119.800 0.026 0.000 2.345 101 Q HA 0.244 4.580 4.340 -0.007 0.000 0.268 101 Q C -0.719 175.293 176.000 0.019 0.000 1.054 101 Q CA -0.813 55.005 55.803 0.025 0.000 0.835 101 Q CB 1.555 30.310 28.738 0.029 0.000 1.339 101 Q HN 0.416 nan 8.270 nan 0.000 0.447 102 N N 2.499 121.210 118.700 0.019 0.000 2.744 102 N HA -0.048 4.688 4.740 -0.007 0.000 0.290 102 N C -0.433 175.083 175.510 0.010 0.000 1.206 102 N CA 0.198 53.256 53.050 0.013 0.000 1.119 102 N CB 0.119 38.616 38.487 0.016 0.000 1.449 102 N HN 0.415 nan 8.380 nan 0.000 0.514 103 D N -0.201 120.204 120.400 0.009 0.000 2.469 103 D HA 0.068 4.704 4.640 -0.007 0.000 0.215 103 D C -0.653 175.650 176.300 0.005 0.000 1.154 103 D CA -0.134 53.872 54.000 0.009 0.000 0.832 103 D CB -0.190 40.618 40.800 0.014 0.000 1.008 103 D HN 0.127 nan 8.370 nan 0.000 0.506 104 N N 1.241 119.941 118.700 0.000 0.000 2.407 104 N HA 0.263 4.999 4.740 -0.007 0.000 0.277 104 N C -0.372 175.131 175.510 -0.012 0.000 0.995 104 N CA -0.477 52.571 53.050 -0.004 0.000 0.903 104 N CB 2.150 40.633 38.487 -0.006 0.000 1.218 104 N HN 0.015 nan 8.380 nan 0.000 0.487 105 R N 1.700 122.194 120.500 -0.009 0.000 2.643 105 R HA 0.231 4.567 4.340 -0.007 0.000 0.270 105 R C -2.045 174.233 176.300 -0.036 0.000 1.061 105 R CA -1.076 55.014 56.100 -0.017 0.000 1.107 105 R CB -0.058 30.242 30.300 -0.000 0.000 0.999 105 R HN 0.274 nan 8.270 nan 0.000 0.460 106 P HA -0.086 nan 4.420 nan 0.000 0.270 106 P C -1.007 176.231 177.300 -0.104 0.000 1.221 106 P CA 0.254 63.279 63.100 -0.126 0.000 0.788 106 P CB 0.489 32.058 31.700 -0.218 0.000 0.904 107 E N 0.994 121.122 120.200 -0.120 0.000 2.281 107 E HA 0.290 4.636 4.350 -0.007 0.000 0.266 107 E C -1.069 175.529 176.600 -0.003 0.000 0.893 107 E CA -0.560 55.826 56.400 -0.023 0.000 0.798 107 E CB 0.473 30.185 29.700 0.020 0.000 1.245 107 E HN 0.123 nan 8.360 nan 0.000 0.410 108 F N 1.655 121.692 119.950 0.145 0.000 2.506 108 F HA 0.002 4.527 4.527 -0.005 0.000 0.351 108 F C 2.192 178.102 175.800 0.185 0.000 1.136 108 F CA 0.759 58.907 58.000 0.246 0.000 1.298 108 F CB 1.057 40.268 39.000 0.350 0.000 1.145 108 F HN 0.556 nan 8.300 nan 0.000 0.593 109 T N -1.290 113.542 114.554 0.465 0.000 2.995 109 T HA -0.004 4.342 4.350 -0.007 0.000 0.269 109 T C 0.385 175.091 174.700 0.010 0.000 1.091 109 T CA 0.757 62.989 62.100 0.220 0.000 1.128 109 T CB -0.171 68.844 68.868 0.246 0.000 0.891 109 T HN 0.606 nan 8.240 nan 0.000 0.492 110 Q N -0.562 119.114 119.800 -0.205 0.000 2.421 110 Q HA 0.414 4.750 4.340 -0.007 0.000 0.280 110 Q C 0.177 175.952 176.000 -0.375 0.000 1.085 110 Q CA -0.684 54.814 55.803 -0.508 0.000 0.807 110 Q CB 2.362 30.464 28.738 -1.060 0.000 1.405 110 Q HN 0.156 nan 8.270 nan 0.000 0.419 111 E N -0.090 119.966 120.200 -0.241 0.000 2.112 111 E HA -0.003 4.343 4.350 -0.007 0.000 0.190 111 E C -0.215 176.283 176.600 -0.171 0.000 0.979 111 E CA 0.748 57.069 56.400 -0.132 0.000 0.814 111 E CB 0.627 30.282 29.700 -0.074 0.000 0.762 111 E HN 0.168 nan 8.360 nan 0.000 0.460 112 V N 1.819 121.580 119.914 -0.255 0.000 2.445 112 V HA 0.223 4.340 4.120 -0.007 0.000 0.283 112 V C -0.936 175.020 176.094 -0.230 0.000 1.014 112 V CA -0.617 61.584 62.300 -0.164 0.000 0.852 112 V CB 0.604 32.371 31.823 -0.094 0.000 1.021 112 V HN 0.026 nan 8.190 nan 0.000 0.435 113 F N 2.176 122.068 119.950 -0.096 0.000 2.412 113 F HA 0.530 5.052 4.527 -0.007 0.000 0.348 113 F C 0.772 176.525 175.800 -0.079 0.000 1.102 113 F CA -0.215 57.736 58.000 -0.081 0.000 1.196 113 F CB 1.016 39.955 39.000 -0.102 0.000 1.144 113 F HN 0.406 nan 8.300 nan 0.000 0.541 114 E N 0.773 121.036 120.200 0.106 0.000 2.179 114 E HA 0.680 5.026 4.350 -0.007 0.000 0.275 114 E C -0.064 176.556 176.600 0.034 0.000 0.945 114 E CA -0.454 55.971 56.400 0.043 0.000 0.792 114 E CB 1.849 31.558 29.700 0.015 0.000 1.125 114 E HN 0.762 nan 8.360 nan 0.000 0.397 115 G N 0.547 109.345 108.800 -0.002 0.000 2.708 115 G HA2 0.641 4.597 3.960 -0.007 0.000 0.289 115 G HA3 0.641 4.597 3.960 -0.007 0.000 0.289 115 G C -1.258 173.633 174.900 -0.014 0.000 1.416 115 G CA -0.621 44.468 45.100 -0.020 0.000 0.829 115 G HN 0.550 nan 8.290 nan 0.000 0.480 116 S N -2.189 113.510 115.700 -0.002 0.000 2.570 116 S HA 0.807 5.273 4.470 -0.007 0.000 0.270 116 S C -1.622 173.004 174.600 0.043 0.000 1.149 116 S CA -0.775 57.440 58.200 0.025 0.000 0.837 116 S CB 1.854 65.072 63.200 0.029 0.000 1.124 116 S HN 1.841 nan 8.310 nan 0.000 0.465 117 V N 0.589 120.550 119.914 0.078 0.000 2.932 117 V HA 0.814 4.930 4.120 -0.007 0.000 0.307 117 V C -0.277 175.871 176.094 0.090 0.000 1.147 117 V CA -0.266 62.091 62.300 0.095 0.000 0.951 117 V CB 1.733 33.652 31.823 0.160 0.000 1.031 117 V HN 1.718 nan 8.190 nan 0.000 0.426 118 A N 3.709 126.569 122.820 0.067 0.000 2.440 118 A HA 0.430 4.746 4.320 -0.007 0.000 0.251 118 A C 1.009 178.629 177.584 0.060 0.000 1.089 118 A CA 0.450 52.520 52.037 0.055 0.000 0.779 118 A CB 0.282 19.305 19.000 0.038 0.000 1.022 118 A HN 1.234 nan 8.150 nan 0.000 0.492 119 E N 2.453 122.689 120.200 0.059 0.000 2.338 119 E HA -0.079 4.267 4.350 -0.007 0.000 0.197 119 E C 1.218 177.839 176.600 0.035 0.000 1.007 119 E CA 1.155 57.590 56.400 0.058 0.000 0.849 119 E CB -0.140 29.597 29.700 0.061 0.000 0.774 119 E HN 0.642 nan 8.360 nan 0.000 0.506 120 G N 0.966 109.783 108.800 0.028 0.000 2.880 120 G HA2 0.212 4.168 3.960 -0.007 0.000 0.209 120 G HA3 0.212 4.168 3.960 -0.007 0.000 0.209 120 G C 0.616 175.524 174.900 0.014 0.000 1.157 120 G CA 0.037 45.148 45.100 0.018 0.000 0.779 120 G HN 0.438 nan 8.290 nan 0.000 0.539 121 A N 0.729 123.560 122.820 0.018 0.000 2.565 121 A HA 0.407 4.723 4.320 -0.007 0.000 0.237 121 A C 0.886 178.471 177.584 0.002 0.000 1.053 121 A CA 0.130 52.176 52.037 0.015 0.000 0.755 121 A CB 0.016 19.032 19.000 0.027 0.000 0.980 121 A HN 1.068 nan 8.150 nan 0.000 0.506 122 V N 1.033 120.949 119.914 0.002 0.000 2.715 122 V HA 0.391 4.507 4.120 -0.007 0.000 0.299 122 V C -2.452 173.635 176.094 -0.011 0.000 1.054 122 V CA -1.990 60.308 62.300 -0.004 0.000 1.077 122 V CB 0.144 31.967 31.823 -0.001 0.000 0.972 122 V HN 0.714 nan 8.190 nan 0.000 0.484 123 P HA 0.289 nan 4.420 nan 0.000 0.261 123 P C 0.878 178.169 177.300 -0.015 0.000 1.183 123 P CA 1.782 64.866 63.100 -0.028 0.000 0.761 123 P CB 0.491 32.175 31.700 -0.027 0.000 0.785 124 G N 1.449 110.242 108.800 -0.012 0.000 2.148 124 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.203 124 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.203 124 G C 0.141 175.046 174.900 0.008 0.000 0.993 124 G CA -0.330 44.770 45.100 -0.000 0.000 0.661 124 G HN 0.549 nan 8.290 nan 0.000 0.518 125 T N 2.003 116.564 114.554 0.012 0.000 2.832 125 T HA 0.534 4.880 4.350 -0.007 0.000 0.296 125 T C 0.753 175.472 174.700 0.033 0.000 0.968 125 T CA 0.337 62.449 62.100 0.021 0.000 1.107 125 T CB 1.473 70.356 68.868 0.024 0.000 0.916 125 T HN 0.294 nan 8.240 nan 0.000 0.517 126 S N 2.097 117.811 115.700 0.023 0.000 2.549 126 S HA 0.179 4.645 4.470 -0.007 0.000 0.283 126 S C 1.171 175.786 174.600 0.025 0.000 1.320 126 S CA -0.773 57.438 58.200 0.019 0.000 1.058 126 S CB 0.910 64.112 63.200 0.004 0.000 0.882 126 S HN 0.542 nan 8.310 nan 0.000 0.498 127 V N 2.613 122.538 119.914 0.019 0.000 2.854 127 V HA 0.345 4.461 4.120 -0.007 0.000 0.236 127 V C 0.267 176.345 176.094 -0.027 0.000 1.157 127 V CA 0.619 62.925 62.300 0.011 0.000 1.187 127 V CB -0.178 31.656 31.823 0.018 0.000 0.949 127 V HN 0.918 nan 8.190 nan 0.000 0.488 128 M N -1.122 118.443 119.600 -0.060 0.000 2.833 128 M HA 0.565 5.041 4.480 -0.007 0.000 0.270 128 M C -1.359 174.868 176.300 -0.121 0.000 1.209 128 M CA -0.716 54.537 55.300 -0.078 0.000 0.826 128 M CB 2.481 35.028 32.600 -0.089 0.000 1.657 128 M HN -0.104 nan 8.290 nan 0.000 0.492 129 K N 1.787 122.107 120.400 -0.134 0.000 2.324 129 K HA 0.766 5.082 4.320 -0.007 0.000 0.253 129 K C -1.355 175.031 176.600 -0.357 0.000 0.932 129 K CA -0.777 55.385 56.287 -0.208 0.000 0.799 129 K CB 2.302 34.722 32.500 -0.135 0.000 1.154 129 K HN 0.740 nan 8.250 nan 0.000 0.425 130 V N 0.117 119.699 119.914 -0.553 0.000 2.769 130 V HA 0.783 4.899 4.120 -0.007 0.000 0.312 130 V C -0.706 175.048 176.094 -0.566 0.000 1.058 130 V CA -0.593 61.153 62.300 -0.923 0.000 0.952 130 V CB 1.475 32.714 31.823 -0.973 0.000 1.019 130 V HN 0.848 nan 8.190 nan 0.000 0.445 131 S N 1.444 117.018 115.700 -0.210 0.000 2.536 131 S HA 0.961 5.427 4.470 -0.007 0.000 0.271 131 S C -0.510 174.306 174.600 0.358 0.000 1.134 131 S CA -0.203 58.067 58.200 0.117 0.000 0.897 131 S CB 1.560 64.829 63.200 0.115 0.000 1.094 131 S HN 2.083 nan 8.310 nan 0.000 0.473 132 A N 1.508 124.469 122.820 0.234 0.000 2.454 132 A HA 0.968 5.284 4.320 -0.007 0.000 0.302 132 A C -0.043 177.531 177.584 -0.016 0.000 1.079 132 A CA -0.695 51.309 52.037 -0.055 0.000 0.731 132 A CB 1.519 20.175 19.000 -0.572 0.000 1.299 132 A HN 1.444 nan 8.150 nan 0.000 0.413 133 T N -1.330 113.202 114.554 -0.036 0.000 2.932 133 T HA 0.725 5.071 4.350 -0.007 0.000 0.289 133 T C -1.260 173.404 174.700 -0.059 0.000 1.039 133 T CA -0.601 61.484 62.100 -0.025 0.000 1.024 133 T CB 1.954 70.827 68.868 0.009 0.000 1.090 133 T HN 0.539 nan 8.240 nan 0.000 0.496 134 D N 0.088 120.459 120.400 -0.048 0.000 2.788 134 D HA 0.473 5.109 4.640 -0.007 0.000 0.247 134 D C 0.646 176.928 176.300 -0.030 0.000 1.236 134 D CA -0.670 53.301 54.000 -0.050 0.000 0.898 134 D CB 2.127 42.888 40.800 -0.065 0.000 1.401 134 D HN 0.684 nan 8.370 nan 0.000 0.549 135 A N 3.702 126.509 122.820 -0.022 0.000 2.168 135 A HA 0.001 4.317 4.320 -0.007 0.000 0.215 135 A C 0.827 178.402 177.584 -0.015 0.000 1.152 135 A CA 0.574 52.602 52.037 -0.015 0.000 0.716 135 A CB 0.036 19.031 19.000 -0.009 0.000 0.794 135 A HN 0.528 nan 8.150 nan 0.000 0.465 136 D N 0.328 120.718 120.400 -0.017 0.000 2.393 136 D HA 0.116 4.752 4.640 -0.007 0.000 0.246 136 D C -0.394 175.893 176.300 -0.022 0.000 1.275 136 D CA -0.096 53.895 54.000 -0.015 0.000 0.979 136 D CB 0.256 41.049 40.800 -0.011 0.000 1.101 136 D HN 0.132 nan 8.370 nan 0.000 0.505 137 D N 0.517 120.904 120.400 -0.022 0.000 2.359 137 D HA -0.017 4.619 4.640 -0.007 0.000 0.250 137 D C 0.366 176.633 176.300 -0.054 0.000 1.264 137 D CA -0.307 53.673 54.000 -0.033 0.000 0.911 137 D CB 0.208 40.990 40.800 -0.029 0.000 1.056 137 D HN 0.191 nan 8.370 nan 0.000 0.499 138 D N 2.186 122.553 120.400 -0.055 0.000 2.340 138 D HA -0.089 4.547 4.640 -0.007 0.000 0.220 138 D C 1.424 177.668 176.300 -0.094 0.000 1.039 138 D CA 0.092 54.048 54.000 -0.072 0.000 0.866 138 D CB 0.121 40.890 40.800 -0.051 0.000 0.913 138 D HN 0.260 nan 8.370 nan 0.000 0.523 139 V N 0.688 120.553 119.914 -0.082 0.000 2.426 139 V HA -0.030 4.086 4.120 -0.007 0.000 0.242 139 V C 1.885 177.912 176.094 -0.112 0.000 1.036 139 V CA 1.181 63.432 62.300 -0.083 0.000 1.044 139 V CB -0.338 31.452 31.823 -0.055 0.000 0.688 139 V HN 0.226 nan 8.190 nan 0.000 0.462 140 N N 0.016 118.652 118.700 -0.107 0.000 2.414 140 N HA 0.044 4.780 4.740 -0.007 0.000 0.177 140 N C 1.026 176.438 175.510 -0.163 0.000 1.062 140 N CA 1.027 54.011 53.050 -0.111 0.000 0.890 140 N CB 0.681 39.132 38.487 -0.061 0.000 1.070 140 N HN 0.637 nan 8.380 nan 0.000 0.454 141 T N -2.719 111.731 114.554 -0.173 0.000 2.905 141 T HA 0.391 4.737 4.350 -0.007 0.000 0.283 141 T C 0.188 174.705 174.700 -0.304 0.000 1.031 141 T CA -0.550 61.448 62.100 -0.170 0.000 1.002 141 T CB 0.935 69.782 68.868 -0.035 0.000 1.200 141 T HN -0.030 nan 8.240 nan 0.000 0.560 142 Y N -0.033 120.257 120.300 -0.016 0.000 2.458 142 Y HA 0.313 4.864 4.550 0.001 0.000 0.256 142 Y C 1.962 177.844 175.900 -0.030 0.000 1.159 142 Y CA -0.683 57.403 58.100 -0.023 0.000 1.261 142 Y CB -0.180 38.267 38.460 -0.022 0.000 1.119 142 Y HN 0.505 nan 8.280 nan 0.000 0.524 143 N N 0.690 119.436 118.700 0.077 0.000 2.635 143 N HA -0.070 4.666 4.740 -0.007 0.000 0.191 143 N C 1.219 176.731 175.510 0.004 0.000 1.155 143 N CA 1.031 54.103 53.050 0.037 0.000 0.927 143 N CB 0.134 38.633 38.487 0.020 0.000 0.976 143 N HN 0.383 nan 8.380 nan 0.000 0.448 144 A N -0.966 121.851 122.820 -0.005 0.000 2.635 144 A HA 0.537 4.853 4.320 -0.007 0.000 0.279 144 A C 0.450 178.014 177.584 -0.034 0.000 1.122 144 A CA -0.271 51.747 52.037 -0.031 0.000 0.965 144 A CB 0.280 19.258 19.000 -0.037 0.000 1.221 144 A HN 0.117 nan 8.150 nan 0.000 0.566 145 A N 1.035 123.857 122.820 0.004 0.000 2.376 145 A HA 0.597 4.913 4.320 -0.007 0.000 0.298 145 A C -0.071 177.484 177.584 -0.048 0.000 1.271 145 A CA 0.034 52.081 52.037 0.015 0.000 0.926 145 A CB -0.624 18.458 19.000 0.137 0.000 1.141 145 A HN 0.426 nan 8.150 nan 0.000 0.539 146 I N 2.108 122.605 120.570 -0.122 0.000 2.396 146 I HA 0.490 4.656 4.170 -0.007 0.000 0.292 146 I C 0.651 176.582 176.117 -0.309 0.000 0.999 146 I CA -0.030 61.109 61.300 -0.268 0.000 1.310 146 I CB 1.784 39.535 38.000 -0.415 0.000 1.404 146 I HN 0.647 nan 8.210 nan 0.000 0.496 147 A N 6.164 128.788 122.820 -0.326 0.000 2.343 147 A HA 0.701 5.017 4.320 -0.007 0.000 0.316 147 A C -1.424 175.983 177.584 -0.295 0.000 1.104 147 A CA -0.397 51.495 52.037 -0.242 0.000 0.768 147 A CB 0.649 19.595 19.000 -0.090 0.000 1.213 147 A HN 0.554 nan 8.150 nan 0.000 0.456 148 Y N 1.205 121.511 120.300 0.010 0.000 2.323 148 Y HA 0.573 5.118 4.550 -0.009 0.000 0.331 148 Y C 1.135 177.060 175.900 0.042 0.000 1.092 148 Y CA 0.176 58.300 58.100 0.039 0.000 1.150 148 Y CB 1.979 40.463 38.460 0.039 0.000 1.200 148 Y HN 0.753 nan 8.280 nan 0.000 0.472 149 T N 0.256 114.934 114.554 0.207 0.000 2.896 149 T HA 0.706 5.052 4.350 -0.007 0.000 0.297 149 T C -0.894 173.880 174.700 0.124 0.000 1.108 149 T CA -0.887 61.291 62.100 0.131 0.000 1.004 149 T CB 1.358 70.277 68.868 0.085 0.000 1.159 149 T HN 0.440 nan 8.240 nan 0.000 0.499 150 I N 2.593 123.213 120.570 0.084 0.000 2.321 150 I HA 0.260 4.426 4.170 -0.007 0.000 0.291 150 I C 1.106 177.258 176.117 0.058 0.000 0.998 150 I CA -0.770 60.568 61.300 0.063 0.000 1.227 150 I CB 1.707 39.737 38.000 0.051 0.000 1.368 150 I HN 0.522 nan 8.210 nan 0.000 0.466 151 V N 4.246 124.193 119.914 0.054 0.000 2.379 151 V HA -0.045 4.071 4.120 -0.007 0.000 0.243 151 V C 0.851 176.970 176.094 0.042 0.000 1.035 151 V CA 1.332 63.661 62.300 0.049 0.000 1.035 151 V CB -0.019 31.834 31.823 0.051 0.000 0.673 151 V HN 0.893 nan 8.190 nan 0.000 0.457 152 S N -1.244 114.479 115.700 0.039 0.000 2.596 152 S HA 0.597 5.063 4.470 -0.007 0.000 0.270 152 S C -1.127 173.502 174.600 0.049 0.000 1.155 152 S CA -0.694 57.530 58.200 0.041 0.000 0.827 152 S CB 2.578 65.799 63.200 0.034 0.000 1.130 152 S HN 0.279 nan 8.310 nan 0.000 0.467 153 Q N 0.336 120.173 119.800 0.062 0.000 2.323 153 Q HA 0.560 4.896 4.340 -0.007 0.000 0.271 153 Q C -2.311 173.749 176.000 0.100 0.000 1.048 153 Q CA -0.334 55.529 55.803 0.100 0.000 0.792 153 Q CB 1.994 30.802 28.738 0.117 0.000 1.280 153 Q HN 0.818 nan 8.270 nan 0.000 0.441 154 D N 4.978 125.451 120.400 0.120 0.000 2.686 154 D HA 0.439 5.075 4.640 -0.007 0.000 0.249 154 D C -2.546 173.773 176.300 0.031 0.000 1.260 154 D CA -1.569 52.468 54.000 0.063 0.000 0.910 154 D CB 2.002 42.819 40.800 0.029 0.000 1.323 154 D HN 0.230 nan 8.370 nan 0.000 0.561 155 P HA 0.191 nan 4.420 nan 0.000 0.276 155 P C -0.497 176.800 177.300 -0.004 0.000 1.261 155 P CA -0.276 62.784 63.100 -0.067 0.000 0.800 155 P CB 0.760 32.356 31.700 -0.172 0.000 1.066 156 E N 0.243 120.420 120.200 -0.038 0.000 2.304 156 E HA 0.225 4.571 4.350 -0.007 0.000 0.212 156 E C -0.289 176.247 176.600 -0.106 0.000 1.185 156 E CA -0.023 56.362 56.400 -0.026 0.000 1.326 156 E CB -0.349 29.350 29.700 -0.002 0.000 1.283 156 E HN 0.315 nan 8.360 nan 0.000 0.440 157 L N 0.846 121.924 121.223 -0.241 0.000 2.362 157 L HA 0.332 4.668 4.340 -0.007 0.000 0.271 157 L C -1.627 174.951 176.870 -0.487 0.000 1.002 157 L CA -2.221 52.333 54.840 -0.476 0.000 0.818 157 L CB 1.927 43.433 42.059 -0.921 0.000 1.298 157 L HN -0.127 nan 8.230 nan 0.000 0.420 158 P HA -0.089 nan 4.420 nan 0.000 0.226 158 P C -0.446 176.860 177.300 0.009 0.000 1.153 158 P CA 1.238 64.290 63.100 -0.080 0.000 0.777 158 P CB -0.056 31.695 31.700 0.087 0.000 0.794 159 H N -3.404 115.624 119.070 -0.069 0.000 2.960 159 H HA 0.395 4.947 4.556 -0.007 0.000 0.323 159 H C 0.834 176.136 175.328 -0.043 0.000 1.326 159 H CA -1.075 54.942 56.048 -0.051 0.000 1.124 159 H CB 0.447 30.184 29.762 -0.042 0.000 1.853 159 H HN -0.328 nan 8.280 nan 0.000 0.536 160 K N 0.064 120.534 120.400 0.116 0.000 2.459 160 K HA 0.078 4.394 4.320 -0.007 0.000 0.193 160 K C -0.553 176.082 176.600 0.060 0.000 1.030 160 K CA 0.397 56.718 56.287 0.056 0.000 1.026 160 K CB 0.058 32.596 32.500 0.063 0.000 0.809 160 K HN 0.486 nan 8.250 nan 0.000 0.504 161 N N 1.364 120.153 118.700 0.149 0.000 2.735 161 N HA 0.129 4.865 4.740 -0.007 0.000 0.312 161 N C 0.248 175.736 175.510 -0.037 0.000 1.843 161 N CA -0.166 52.944 53.050 0.100 0.000 0.945 161 N CB 1.035 39.609 38.487 0.146 0.000 1.299 161 N HN 0.110 nan 8.380 nan 0.000 0.489 162 M N -0.380 119.027 119.600 -0.322 0.000 2.254 162 M HA 0.143 4.619 4.480 -0.007 0.000 0.265 162 M C 0.106 175.948 176.300 -0.764 0.000 1.066 162 M CA 1.070 55.972 55.300 -0.663 0.000 1.123 162 M CB -0.387 31.618 32.600 -0.992 0.000 1.388 162 M HN 0.079 nan 8.290 nan 0.000 0.425 163 F N -1.413 118.431 119.950 -0.178 0.000 2.598 163 F HA 0.520 5.043 4.527 -0.007 0.000 0.327 163 F C 0.410 176.169 175.800 -0.068 0.000 1.057 163 F CA -0.865 57.058 58.000 -0.128 0.000 0.957 163 F CB 1.717 40.624 39.000 -0.155 0.000 1.278 163 F HN -0.329 nan 8.300 nan 0.000 0.484 164 T N 0.694 115.339 114.554 0.152 0.000 2.900 164 T HA 0.612 4.958 4.350 -0.007 0.000 0.303 164 T C -1.964 172.774 174.700 0.063 0.000 1.142 164 T CA -0.603 61.548 62.100 0.084 0.000 1.007 164 T CB 1.676 70.574 68.868 0.050 0.000 1.156 164 T HN 0.529 nan 8.240 nan 0.000 0.490 165 V N 4.926 124.868 119.914 0.046 0.000 2.459 165 V HA 0.542 4.658 4.120 -0.007 0.000 0.295 165 V C 0.070 176.187 176.094 0.038 0.000 1.029 165 V CA -1.008 61.306 62.300 0.022 0.000 0.874 165 V CB 1.613 33.446 31.823 0.018 0.000 0.985 165 V HN 0.944 nan 8.190 nan 0.000 0.438 166 N N 5.792 124.503 118.700 0.018 0.000 2.438 166 N HA 0.055 4.791 4.740 -0.007 0.000 0.267 166 N C 1.346 176.912 175.510 0.093 0.000 1.222 166 N CA 0.169 53.242 53.050 0.038 0.000 0.930 166 N CB 0.837 39.333 38.487 0.015 0.000 1.083 166 N HN 0.868 nan 8.380 nan 0.000 0.476 167 R N 3.168 123.734 120.500 0.110 0.000 2.193 167 R HA -0.098 4.238 4.340 -0.007 0.000 0.229 167 R C -0.114 176.311 176.300 0.207 0.000 1.110 167 R CA 1.192 57.386 56.100 0.157 0.000 0.988 167 R CB 0.117 30.468 30.300 0.085 0.000 0.871 167 R HN 0.422 nan 8.270 nan 0.000 0.458 168 D N 0.616 121.112 120.400 0.161 0.000 2.269 168 D HA -0.069 4.567 4.640 -0.007 0.000 0.220 168 D C 1.907 178.339 176.300 0.221 0.000 0.962 168 D CA 2.104 56.199 54.000 0.158 0.000 0.884 168 D CB -0.096 40.755 40.800 0.086 0.000 1.023 168 D HN 0.440 nan 8.370 nan 0.000 0.484 169 T N -2.958 111.667 114.554 0.117 0.000 3.051 169 T HA 0.285 4.631 4.350 -0.007 0.000 0.255 169 T C 1.726 176.327 174.700 -0.164 0.000 1.085 169 T CA 0.959 63.071 62.100 0.021 0.000 1.109 169 T CB 0.448 69.311 68.868 -0.008 0.000 0.921 169 T HN 0.208 nan 8.240 nan 0.000 0.488 170 G N 0.936 109.558 108.800 -0.298 0.000 2.148 170 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.254 170 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.254 170 G C 0.063 174.731 174.900 -0.387 0.000 0.981 170 G CA 0.017 44.676 45.100 -0.735 0.000 0.670 170 G HN 0.727 nan 8.290 nan 0.000 0.528 171 V N 1.727 121.519 119.914 -0.203 0.000 2.470 171 V HA 0.389 4.505 4.120 -0.007 0.000 0.276 171 V C 1.049 177.083 176.094 -0.099 0.000 1.040 171 V CA -0.084 62.136 62.300 -0.134 0.000 1.008 171 V CB 1.101 32.880 31.823 -0.073 0.000 0.990 171 V HN 0.322 nan 8.190 nan 0.000 0.477 172 I N 4.751 125.256 120.570 -0.108 0.000 2.342 172 I HA 0.339 4.505 4.170 -0.007 0.000 0.291 172 I C 0.465 176.587 176.117 0.009 0.000 1.010 172 I CA 0.549 61.810 61.300 -0.064 0.000 1.308 172 I CB 1.195 39.108 38.000 -0.145 0.000 1.400 172 I HN 0.574 nan 8.210 nan 0.000 0.488 173 S N 4.418 120.166 115.700 0.080 0.000 2.600 173 S HA 0.465 4.932 4.470 -0.007 0.000 0.300 173 S C -0.392 174.321 174.600 0.188 0.000 1.087 173 S CA -0.738 57.527 58.200 0.107 0.000 0.965 173 S CB 2.212 65.441 63.200 0.048 0.000 1.089 173 S HN 0.273 nan 8.310 nan 0.000 0.496 174 V N 3.337 123.324 119.914 0.121 0.000 2.450 174 V HA 0.049 4.165 4.120 -0.007 0.000 0.281 174 V C 1.024 177.066 176.094 -0.086 0.000 1.019 174 V CA 0.137 62.400 62.300 -0.061 0.000 1.062 174 V CB 0.350 32.127 31.823 -0.077 0.000 0.979 174 V HN 0.789 nan 8.190 nan 0.000 0.477 175 L N 5.345 126.478 121.223 -0.151 0.000 2.168 175 L HA 0.203 4.539 4.340 -0.007 0.000 0.203 175 L C 1.230 178.058 176.870 -0.072 0.000 1.078 175 L CA 1.688 56.481 54.840 -0.078 0.000 0.780 175 L CB 0.166 42.195 42.059 -0.050 0.000 0.939 175 L HN 0.908 nan 8.230 nan 0.000 0.451 176 T N -3.255 111.231 114.554 -0.114 0.000 2.901 176 T HA 0.562 4.908 4.350 -0.007 0.000 0.293 176 T C -0.005 174.649 174.700 -0.078 0.000 1.084 176 T CA -0.167 61.906 62.100 -0.044 0.000 1.008 176 T CB 1.160 70.086 68.868 0.096 0.000 1.170 176 T HN 0.295 nan 8.240 nan 0.000 0.509 177 S N -0.427 115.258 115.700 -0.024 0.000 2.600 177 S HA 0.579 5.045 4.470 -0.007 0.000 0.265 177 S C 1.311 175.906 174.600 -0.007 0.000 1.325 177 S CA 0.160 58.347 58.200 -0.021 0.000 1.002 177 S CB 0.189 63.390 63.200 0.001 0.000 0.921 177 S HN 2.432 nan 8.310 nan 0.000 0.554 178 G N -0.270 108.529 108.800 -0.001 0.000 2.227 178 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.168 178 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.168 178 G C -0.130 174.804 174.900 0.057 0.000 1.006 178 G CA -0.338 44.782 45.100 0.033 0.000 0.684 178 G HN 0.730 nan 8.290 nan 0.000 0.489 179 L N 1.532 122.768 121.223 0.022 0.000 2.499 179 L HA 0.452 4.788 4.340 -0.007 0.000 0.273 179 L C -0.116 176.831 176.870 0.128 0.000 1.195 179 L CA 0.315 55.213 54.840 0.097 0.000 0.882 179 L CB 0.778 42.870 42.059 0.055 0.000 1.133 179 L HN 0.197 nan 8.230 nan 0.000 0.483 180 D N 2.599 123.112 120.400 0.189 0.000 2.386 180 D HA 0.146 4.782 4.640 -0.007 0.000 0.247 180 D C 0.655 176.982 176.300 0.046 0.000 1.336 180 D CA -0.549 53.503 54.000 0.087 0.000 0.976 180 D CB 1.042 41.865 40.800 0.037 0.000 1.257 180 D HN 0.365 nan 8.370 nan 0.000 0.570 181 R N 2.301 122.823 120.500 0.038 0.000 2.105 181 R HA -0.114 4.222 4.340 -0.007 0.000 0.239 181 R C 0.966 177.239 176.300 -0.045 0.000 1.135 181 R CA 1.224 57.336 56.100 0.020 0.000 0.967 181 R CB 0.298 30.614 30.300 0.026 0.000 0.861 181 R HN 0.392 nan 8.270 nan 0.000 0.442 182 E N -0.188 119.968 120.200 -0.074 0.000 2.204 182 E HA -0.081 4.265 4.350 -0.007 0.000 0.194 182 E C 1.757 178.240 176.600 -0.194 0.000 0.989 182 E CA 1.104 57.441 56.400 -0.105 0.000 0.824 182 E CB 0.181 29.830 29.700 -0.085 0.000 0.756 182 E HN 0.310 nan 8.360 nan 0.000 0.477 183 S N -0.586 114.909 115.700 -0.343 0.000 2.510 183 S HA 0.056 4.522 4.470 -0.007 0.000 0.230 183 S C -0.006 174.136 174.600 -0.764 0.000 1.066 183 S CA 0.147 57.932 58.200 -0.691 0.000 0.941 183 S CB 0.178 62.696 63.200 -1.137 0.000 0.829 183 S HN 0.160 nan 8.310 nan 0.000 0.530 184 Y N 0.908 121.168 120.300 -0.067 0.000 2.749 184 Y HA 0.448 4.994 4.550 -0.007 0.000 0.343 184 Y C -2.569 173.229 175.900 -0.171 0.000 1.015 184 Y CA -2.753 55.241 58.100 -0.178 0.000 1.270 184 Y CB 0.372 38.667 38.460 -0.276 0.000 1.097 184 Y HN 0.082 nan 8.280 nan 0.000 0.571 185 P HA -0.059 nan 4.420 nan 0.000 0.219 185 P C 0.360 177.665 177.300 0.008 0.000 1.150 185 P CA 1.392 64.488 63.100 -0.007 0.000 0.814 185 P CB 0.427 32.114 31.700 -0.021 0.000 0.787 186 T N -4.175 110.334 114.554 -0.074 0.000 2.896 186 T HA 0.567 4.913 4.350 -0.007 0.000 0.297 186 T C -1.422 173.158 174.700 -0.200 0.000 1.108 186 T CA -0.766 61.314 62.100 -0.034 0.000 1.004 186 T CB 1.313 70.174 68.868 -0.010 0.000 1.159 186 T HN -0.207 nan 8.240 nan 0.000 0.499 187 Y N 0.151 120.478 120.300 0.045 0.000 2.376 187 Y HA 0.538 5.084 4.550 -0.006 0.000 0.340 187 Y C 0.422 176.305 175.900 -0.028 0.000 0.965 187 Y CA -0.828 57.291 58.100 0.032 0.000 1.078 187 Y CB 2.500 41.017 38.460 0.095 0.000 1.193 187 Y HN 0.723 nan 8.280 nan 0.000 0.452 188 T N 5.480 120.099 114.554 0.107 0.000 2.738 188 T HA 0.480 4.826 4.350 -0.007 0.000 0.298 188 T C -0.305 174.423 174.700 0.047 0.000 0.962 188 T CA -0.532 61.595 62.100 0.046 0.000 0.972 188 T CB -0.098 68.781 68.868 0.019 0.000 0.928 188 T HN 0.335 nan 8.240 nan 0.000 0.474 189 L N 3.530 124.752 121.223 -0.002 0.000 2.295 189 L HA 0.515 4.851 4.340 -0.007 0.000 0.285 189 L C -0.093 176.758 176.870 -0.033 0.000 1.035 189 L CA -1.152 53.677 54.840 -0.018 0.000 0.806 189 L CB 1.477 43.487 42.059 -0.080 0.000 1.214 189 L HN 0.307 nan 8.230 nan 0.000 0.426 190 V N 4.510 124.417 119.914 -0.012 0.000 2.368 190 V HA 0.182 4.298 4.120 -0.007 0.000 0.266 190 V C 0.347 176.432 176.094 -0.016 0.000 1.045 190 V CA -0.545 61.743 62.300 -0.020 0.000 0.899 190 V CB 1.382 33.209 31.823 0.007 0.000 1.006 190 V HN 0.543 nan 8.190 nan 0.000 0.470 191 V N 3.144 123.018 119.914 -0.066 0.000 2.716 191 V HA 0.696 4.812 4.120 -0.007 0.000 0.304 191 V C -0.394 175.783 176.094 0.138 0.000 1.053 191 V CA -0.653 61.643 62.300 -0.007 0.000 0.984 191 V CB 1.633 33.392 31.823 -0.108 0.000 1.021 191 V HN 0.879 nan 8.190 nan 0.000 0.467 192 Q N 1.886 121.861 119.800 0.291 0.000 2.356 192 Q HA 0.766 5.102 4.340 -0.007 0.000 0.270 192 Q C -1.023 175.191 176.000 0.357 0.000 1.058 192 Q CA -0.781 55.229 55.803 0.345 0.000 0.802 192 Q CB 2.151 30.991 28.738 0.170 0.000 1.303 192 Q HN 1.258 nan 8.270 nan 0.000 0.444 193 A N 2.210 125.145 122.820 0.191 0.000 2.318 193 A HA 0.871 5.187 4.320 -0.007 0.000 0.317 193 A C -1.276 176.202 177.584 -0.177 0.000 1.159 193 A CA -0.233 51.676 52.037 -0.214 0.000 0.799 193 A CB 1.391 19.978 19.000 -0.688 0.000 1.194 193 A HN 0.713 nan 8.150 nan 0.000 0.479 194 A N 3.040 125.746 122.820 -0.189 0.000 2.393 194 A HA 0.697 5.013 4.320 -0.007 0.000 0.306 194 A C -0.333 177.168 177.584 -0.138 0.000 1.050 194 A CA -0.537 51.428 52.037 -0.120 0.000 0.724 194 A CB 0.782 19.744 19.000 -0.062 0.000 1.248 194 A HN 0.943 nan 8.150 nan 0.000 0.424 195 D N 0.846 121.187 120.400 -0.099 0.000 2.398 195 D HA 0.391 5.027 4.640 -0.007 0.000 0.264 195 D C 0.517 176.795 176.300 -0.037 0.000 1.263 195 D CA -0.483 53.474 54.000 -0.071 0.000 1.037 195 D CB 0.009 40.780 40.800 -0.049 0.000 1.101 195 D HN 0.658 nan 8.370 nan 0.000 0.551 196 L N -1.359 119.866 121.223 0.003 0.000 3.678 196 L HA -0.305 4.031 4.340 -0.007 0.000 0.425 196 L C -0.102 176.751 176.870 -0.028 0.000 1.240 196 L CA 0.597 55.444 54.840 0.011 0.000 0.876 196 L CB -2.040 40.014 42.059 -0.008 0.000 1.766 196 L HN 0.626 nan 8.230 nan 0.000 0.917 197 Q N -1.769 118.023 119.800 -0.013 0.000 2.481 197 Q HA -0.304 4.032 4.340 -0.007 0.000 0.272 197 Q C 1.265 177.235 176.000 -0.049 0.000 1.157 197 Q CA 1.145 56.929 55.803 -0.032 0.000 0.935 197 Q CB -1.495 27.216 28.738 -0.044 0.000 1.338 197 Q HN 1.032 nan 8.270 nan 0.000 0.494 198 G N -1.263 107.502 108.800 -0.059 0.000 2.195 198 G HA2 -0.237 3.720 3.960 -0.007 0.000 0.224 198 G HA3 -0.237 3.720 3.960 -0.007 0.000 0.224 198 G C 0.446 175.323 174.900 -0.038 0.000 0.990 198 G CA 0.174 45.242 45.100 -0.053 0.000 0.639 198 G HN 0.273 nan 8.290 nan 0.000 0.514 199 E N 0.480 120.657 120.200 -0.039 0.000 2.460 199 E HA 0.258 4.604 4.350 -0.007 0.000 0.200 199 E C 1.718 178.303 176.600 -0.024 0.000 1.011 199 E CA 0.815 57.196 56.400 -0.032 0.000 0.912 199 E CB 0.648 30.324 29.700 -0.041 0.000 0.953 199 E HN 0.574 nan 8.360 nan 0.000 0.494 200 G N 0.482 109.267 108.800 -0.025 0.000 3.075 200 G HA2 0.442 4.398 3.960 -0.007 0.000 0.156 200 G HA3 0.442 4.398 3.960 -0.007 0.000 0.156 200 G C -0.018 174.872 174.900 -0.016 0.000 1.403 200 G CA -0.639 44.450 45.100 -0.018 0.000 1.033 200 G HN 0.008 nan 8.290 nan 0.000 0.589 201 L N 1.048 122.261 121.223 -0.016 0.000 2.439 201 L HA 0.421 4.757 4.340 -0.007 0.000 0.269 201 L C 0.506 177.363 176.870 -0.023 0.000 1.179 201 L CA -0.147 54.685 54.840 -0.013 0.000 0.828 201 L CB 1.197 43.250 42.059 -0.011 0.000 1.106 201 L HN 0.585 nan 8.230 nan 0.000 0.467 202 S N 0.361 116.057 115.700 -0.007 0.000 2.569 202 S HA 0.718 5.184 4.470 -0.007 0.000 0.280 202 S C -0.668 173.951 174.600 0.031 0.000 1.111 202 S CA -0.756 57.444 58.200 0.000 0.000 0.887 202 S CB 2.324 65.534 63.200 0.017 0.000 1.095 202 S HN 0.598 nan 8.310 nan 0.000 0.476 203 T N 0.838 115.430 114.554 0.063 0.000 2.883 203 T HA 0.830 5.176 4.350 -0.007 0.000 0.296 203 T C -0.997 173.884 174.700 0.301 0.000 1.117 203 T CA -0.246 61.940 62.100 0.144 0.000 1.006 203 T CB 1.689 70.637 68.868 0.132 0.000 1.191 203 T HN 1.208 nan 8.240 nan 0.000 0.508 204 T N 0.203 114.934 114.554 0.294 0.000 2.907 204 T HA 0.917 5.263 4.350 -0.007 0.000 0.292 204 T C -0.430 174.361 174.700 0.152 0.000 1.043 204 T CA -0.578 61.681 62.100 0.265 0.000 1.003 204 T CB 1.637 70.578 68.868 0.122 0.000 1.084 204 T HN 0.993 nan 8.240 nan 0.000 0.483 205 A N 1.646 124.366 122.820 -0.167 0.000 2.524 205 A HA 0.859 5.175 4.320 -0.007 0.000 0.289 205 A C -1.213 176.241 177.584 -0.217 0.000 1.248 205 A CA -1.173 50.710 52.037 -0.256 0.000 0.712 205 A CB 1.308 20.020 19.000 -0.480 0.000 1.312 205 A HN 0.836 nan 8.150 nan 0.000 0.441 206 K N -0.247 120.083 120.400 -0.117 0.000 2.207 206 K HA 0.699 5.015 4.320 -0.007 0.000 0.255 206 K C -0.798 175.800 176.600 -0.004 0.000 0.941 206 K CA -0.413 55.837 56.287 -0.062 0.000 0.825 206 K CB 2.240 34.718 32.500 -0.036 0.000 1.119 206 K HN 0.844 nan 8.250 nan 0.000 0.430 207 A N 2.237 125.033 122.820 -0.039 0.000 2.332 207 A HA 0.447 4.763 4.320 -0.007 0.000 0.300 207 A C -0.899 176.653 177.584 -0.054 0.000 1.153 207 A CA -0.680 51.337 52.037 -0.033 0.000 0.764 207 A CB 0.867 19.786 19.000 -0.135 0.000 1.174 207 A HN 0.412 nan 8.150 nan 0.000 0.467 208 V N 4.567 124.467 119.914 -0.025 0.000 2.350 208 V HA 0.348 4.464 4.120 -0.007 0.000 0.276 208 V C -0.239 175.835 176.094 -0.035 0.000 1.028 208 V CA -0.062 62.225 62.300 -0.021 0.000 0.860 208 V CB 0.884 32.704 31.823 -0.006 0.000 0.990 208 V HN 0.729 nan 8.190 nan 0.000 0.453 209 I N 4.232 124.779 120.570 -0.039 0.000 2.330 209 I HA 0.349 4.515 4.170 -0.007 0.000 0.289 209 I C 0.346 176.509 176.117 0.077 0.000 1.001 209 I CA -0.160 61.113 61.300 -0.045 0.000 1.193 209 I CB 1.766 39.615 38.000 -0.251 0.000 1.345 209 I HN 0.474 nan 8.210 nan 0.000 0.461 210 T N 5.686 120.276 114.554 0.060 0.000 2.806 210 T HA 0.330 4.676 4.350 -0.007 0.000 0.290 210 T C 0.097 174.866 174.700 0.115 0.000 0.966 210 T CA -0.453 61.695 62.100 0.080 0.000 1.060 210 T CB 1.545 70.439 68.868 0.044 0.000 0.927 210 T HN 0.193 nan 8.240 nan 0.000 0.485 211 V N 5.353 125.352 119.914 0.142 0.000 2.406 211 V HA 0.329 4.445 4.120 -0.007 0.000 0.272 211 V C 0.424 176.573 176.094 0.091 0.000 1.043 211 V CA -0.668 61.724 62.300 0.154 0.000 0.915 211 V CB 0.651 32.599 31.823 0.208 0.000 0.988 211 V HN 0.689 nan 8.190 nan 0.000 0.466 212 K N 2.306 122.753 120.400 0.078 0.000 2.168 212 K HA 0.459 4.775 4.320 -0.007 0.000 0.239 212 K C -0.303 176.324 176.600 0.045 0.000 0.999 212 K CA -0.889 55.429 56.287 0.051 0.000 0.900 212 K CB 1.239 33.764 32.500 0.043 0.000 1.111 212 K HN 0.544 nan 8.250 nan 0.000 0.452 213 D N 0.000 120.419 120.400 0.031 0.000 6.856 213 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 213 D CA 0.000 54.015 54.000 0.025 0.000 0.868 213 D CB 0.000 40.810 40.800 0.017 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683