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 2o6d_1_A DATA FIRST_RESID 28 DATA SEQUENCE FDEFPIGEDR DVGPLHVGGV YFQPVEMHPA PGAQPSKEEA DCHIEADIHA DATA SEQUENCE NEAGKDLGYG VGDFVPYLRV VAFLQKHGSE KVQKVMFAPM NAGDGPHYGA DATA SEQUENCE NVKFEEGLGT YKVRFEIAAP SHDEYSLHID EQTGVSGRFW SEPLVAEWDD DATA SEQUENCE FEWKGPQW 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.616 175.800 -0.307 0.000 0.967 28 F CA 0.000 57.841 58.000 -0.265 0.000 1.383 28 F CB 0.000 38.768 39.000 -0.387 0.000 1.145 29 D N 3.439 123.749 120.400 -0.150 0.000 2.417 29 D HA 0.175 4.814 4.640 -0.001 0.000 0.250 29 D C -0.289 175.761 176.300 -0.416 0.000 1.166 29 D CA 0.434 54.243 54.000 -0.318 0.000 0.881 29 D CB 1.214 41.905 40.800 -0.183 0.000 1.164 29 D HN 0.683 nan 8.370 nan 0.000 0.467 30 E N 1.366 121.216 120.200 -0.582 0.000 2.179 30 E HA 0.433 4.783 4.350 -0.001 0.000 0.275 30 E C -0.635 175.592 176.600 -0.620 0.000 0.945 30 E CA -0.699 55.488 56.400 -0.355 0.000 0.792 30 E CB 1.317 30.887 29.700 -0.217 0.000 1.125 30 E HN 0.231 nan 8.360 nan 0.000 0.397 31 F N 2.817 122.715 119.950 -0.086 0.000 2.495 31 F HA 0.352 4.878 4.527 -0.001 0.000 0.327 31 F C -2.041 173.758 175.800 -0.001 0.000 1.103 31 F CA -2.483 55.420 58.000 -0.161 0.000 0.949 31 F CB 1.494 40.181 39.000 -0.521 0.000 1.142 31 F HN 0.226 nan 8.300 nan 0.000 0.457 32 P HA 0.270 nan 4.420 nan 0.000 0.278 32 P C 0.432 177.936 177.300 0.340 0.000 1.238 32 P CA -0.065 63.165 63.100 0.217 0.000 0.794 32 P CB 1.777 33.565 31.700 0.146 0.000 0.955 33 I N 0.238 120.829 120.570 0.034 0.000 2.585 33 I HA 0.186 4.355 4.170 -0.001 0.000 0.254 33 I C 1.379 177.323 176.117 -0.289 0.000 1.129 33 I CA 1.217 62.406 61.300 -0.185 0.000 1.455 33 I CB -0.053 37.473 38.000 -0.791 0.000 1.111 33 I HN 0.587 nan 8.210 nan 0.000 0.433 34 G N -0.144 108.370 108.800 -0.478 0.000 2.321 34 G HA2 0.095 4.054 3.960 -0.001 0.000 0.296 34 G HA3 0.095 4.054 3.960 -0.001 0.000 0.296 34 G C -1.425 173.507 174.900 0.054 0.000 1.287 34 G CA -0.717 44.258 45.100 -0.209 0.000 0.846 34 G HN -0.015 nan 8.290 nan 0.000 0.508 35 E N 0.214 120.622 120.200 0.347 0.000 2.413 35 E HA 0.210 4.560 4.350 -0.001 0.000 0.263 35 E C -0.373 176.490 176.600 0.439 0.000 1.015 35 E CA -0.250 56.346 56.400 0.327 0.000 0.916 35 E CB 0.387 30.241 29.700 0.256 0.000 0.947 35 E HN 0.286 nan 8.360 nan 0.000 0.440 36 D N 2.946 123.511 120.400 0.276 0.000 2.423 36 D HA 0.074 4.713 4.640 -0.001 0.000 0.238 36 D C -0.118 176.228 176.300 0.077 0.000 1.142 36 D CA 0.436 54.555 54.000 0.198 0.000 0.884 36 D CB 0.565 41.445 40.800 0.132 0.000 1.199 36 D HN 0.196 nan 8.370 nan 0.000 0.438 37 R N 1.443 121.907 120.500 -0.060 0.000 2.778 37 R HA 0.462 4.801 4.340 -0.001 0.000 0.277 37 R C -0.674 175.496 176.300 -0.216 0.000 0.977 37 R CA -0.679 55.338 56.100 -0.139 0.000 0.950 37 R CB 1.310 31.479 30.300 -0.218 0.000 1.165 37 R HN 0.364 nan 8.270 nan 0.000 0.474 38 D N 1.258 121.587 120.400 -0.119 0.000 2.408 38 D HA 0.290 4.930 4.640 -0.001 0.000 0.243 38 D C -1.130 175.112 176.300 -0.096 0.000 1.075 38 D CA -0.233 53.727 54.000 -0.067 0.000 0.832 38 D CB 2.501 43.315 40.800 0.023 0.000 1.162 38 D HN 0.069 nan 8.370 nan 0.000 0.515 39 V N 2.887 122.725 119.914 -0.126 0.000 2.488 39 V HA 0.600 4.720 4.120 -0.001 0.000 0.293 39 V C 0.611 176.578 176.094 -0.212 0.000 1.027 39 V CA 0.650 62.850 62.300 -0.167 0.000 0.862 39 V CB 0.839 32.540 31.823 -0.204 0.000 1.008 39 V HN 0.826 nan 8.190 nan 0.000 0.428 40 G N 8.380 117.078 108.800 -0.170 0.000 2.583 40 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.292 40 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.292 40 G C -1.421 173.403 174.900 -0.128 0.000 1.203 40 G CA 0.373 45.370 45.100 -0.171 0.000 0.987 40 G HN 0.785 nan 8.290 nan 0.000 0.554 41 P HA 0.279 nan 4.420 nan 0.000 0.257 41 P C 0.308 177.570 177.300 -0.063 0.000 1.281 41 P CA 0.460 63.533 63.100 -0.045 0.000 0.826 41 P CB -0.070 31.663 31.700 0.055 0.000 1.237 42 L N 0.016 121.155 121.223 -0.139 0.000 2.334 42 L HA 0.445 4.785 4.340 -0.001 0.000 0.276 42 L C 0.438 177.314 176.870 0.011 0.000 1.014 42 L CA -1.019 53.771 54.840 -0.083 0.000 0.815 42 L CB 1.746 43.688 42.059 -0.195 0.000 1.268 42 L HN 0.013 nan 8.230 nan 0.000 0.428 43 H N 2.967 122.058 119.070 0.035 0.000 2.519 43 H HA 0.510 5.066 4.556 -0.001 0.000 0.316 43 H C -1.600 173.816 175.328 0.148 0.000 1.065 43 H CA -0.429 55.674 56.048 0.091 0.000 1.264 43 H CB 1.692 31.530 29.762 0.127 0.000 1.413 43 H HN 0.291 nan 8.280 nan 0.000 0.465 44 V N 4.882 124.676 119.914 -0.201 0.000 2.487 44 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 44 V C 0.570 176.754 176.094 0.149 0.000 1.028 44 V CA -0.650 61.698 62.300 0.080 0.000 0.860 44 V CB 1.585 33.487 31.823 0.133 0.000 0.991 44 V HN 0.909 nan 8.190 nan 0.000 0.427 45 G N 2.226 111.225 108.800 0.332 0.000 2.473 45 G HA2 0.752 4.712 3.960 -0.001 0.000 0.321 45 G HA3 0.752 4.712 3.960 -0.001 0.000 0.321 45 G C -0.473 174.660 174.900 0.387 0.000 1.200 45 G CA -0.621 44.682 45.100 0.339 0.000 0.963 45 G HN 1.060 nan 8.290 nan 0.000 0.483 46 G N -0.821 108.068 108.800 0.149 0.000 2.643 46 G HA2 0.740 4.700 3.960 -0.001 0.000 0.305 46 G HA3 0.740 4.700 3.960 -0.001 0.000 0.305 46 G C -0.738 174.154 174.900 -0.014 0.000 1.387 46 G CA -0.131 45.011 45.100 0.070 0.000 0.982 46 G HN 1.547 nan 8.290 nan 0.000 0.501 47 V N 0.147 120.135 119.914 0.123 0.000 3.160 47 V HA 0.957 5.077 4.120 -0.001 0.000 0.310 47 V C -1.105 175.129 176.094 0.233 0.000 1.181 47 V CA -1.480 60.932 62.300 0.187 0.000 1.047 47 V CB 1.459 33.407 31.823 0.209 0.000 1.068 47 V HN 1.308 nan 8.190 nan 0.000 0.441 48 Y N 1.227 121.642 120.300 0.191 0.000 2.562 48 Y HA 0.952 5.502 4.550 -0.001 0.000 0.345 48 Y C -1.219 174.908 175.900 0.379 0.000 1.045 48 Y CA -1.751 56.396 58.100 0.077 0.000 1.028 48 Y CB 1.827 40.382 38.460 0.158 0.000 1.297 48 Y HN 1.067 nan 8.280 nan 0.000 0.463 49 F N -0.733 119.323 119.950 0.177 0.000 3.052 49 F HA 0.450 4.976 4.527 -0.001 0.000 0.323 49 F C -1.128 174.244 175.800 -0.712 0.000 1.178 49 F CA -1.639 56.265 58.000 -0.161 0.000 0.892 49 F CB 0.781 39.767 39.000 -0.023 0.000 1.416 49 F HN 0.744 nan 8.300 nan 0.000 0.488 50 Q N 1.082 120.238 119.800 -1.074 0.000 2.386 50 Q HA 0.310 4.650 4.340 -0.001 0.000 0.282 50 Q C -2.690 173.125 176.000 -0.309 0.000 1.050 50 Q CA -1.367 53.697 55.803 -1.232 0.000 0.918 50 Q CB 0.044 28.113 28.738 -1.115 0.000 1.266 50 Q HN 0.304 nan 8.270 nan 0.000 0.423 51 P HA -0.057 nan 4.420 nan 0.000 0.267 51 P C -0.634 176.634 177.300 -0.053 0.000 1.200 51 P CA -0.026 63.062 63.100 -0.021 0.000 0.772 51 P CB 0.662 32.393 31.700 0.051 0.000 0.855 52 V N -0.928 118.940 119.914 -0.077 0.000 3.046 52 V HA 0.558 4.678 4.120 -0.001 0.000 0.316 52 V C -0.307 175.731 176.094 -0.093 0.000 1.104 52 V CA -1.083 61.139 62.300 -0.128 0.000 1.006 52 V CB 1.960 33.628 31.823 -0.259 0.000 1.058 52 V HN 0.442 nan 8.190 nan 0.000 0.440 53 E N 1.858 122.002 120.200 -0.094 0.000 2.109 53 E HA 0.587 4.936 4.350 -0.001 0.000 0.278 53 E C -0.972 175.587 176.600 -0.068 0.000 0.954 53 E CA -0.582 55.782 56.400 -0.060 0.000 0.779 53 E CB 1.251 30.921 29.700 -0.050 0.000 1.093 53 E HN 0.750 nan 8.360 nan 0.000 0.401 54 M N 3.083 122.656 119.600 -0.045 0.000 2.508 54 M HA 0.301 4.781 4.480 -0.001 0.000 0.327 54 M C -0.866 175.447 176.300 0.022 0.000 1.160 54 M CA -0.840 54.436 55.300 -0.040 0.000 0.980 54 M CB 1.876 34.438 32.600 -0.064 0.000 1.693 54 M HN 0.506 nan 8.290 nan 0.000 0.452 55 H N 2.161 121.184 119.070 -0.079 0.000 2.744 55 H HA 0.594 5.149 4.556 -0.001 0.000 0.339 55 H C -2.573 172.717 175.328 -0.064 0.000 1.004 55 H CA -1.596 54.414 56.048 -0.063 0.000 1.257 55 H CB 1.112 30.838 29.762 -0.060 0.000 1.552 55 H HN 0.426 nan 8.280 nan 0.000 0.522 56 P HA 0.316 nan 4.420 nan 0.000 0.272 56 P C -0.910 176.299 177.300 -0.151 0.000 1.230 56 P CA -0.675 62.193 63.100 -0.387 0.000 0.788 56 P CB 0.710 32.220 31.700 -0.317 0.000 0.949 57 A N 3.112 125.888 122.820 -0.074 0.000 2.484 57 A HA 0.326 4.645 4.320 -0.001 0.000 0.268 57 A C -1.775 175.776 177.584 -0.054 0.000 1.114 57 A CA -0.840 51.169 52.037 -0.045 0.000 0.780 57 A CB -1.067 17.921 19.000 -0.021 0.000 1.061 57 A HN 0.419 nan 8.150 nan 0.000 0.505 58 P HA 0.348 nan 4.420 nan 0.000 0.276 58 P C 1.037 178.315 177.300 -0.038 0.000 1.235 58 P CA 0.994 64.064 63.100 -0.051 0.000 0.772 58 P CB 0.906 32.575 31.700 -0.051 0.000 0.871 59 G N 3.545 112.325 108.800 -0.033 0.000 2.661 59 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.327 59 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.327 59 G C 0.761 175.645 174.900 -0.026 0.000 1.320 59 G CA 0.611 45.696 45.100 -0.026 0.000 0.997 59 G HN 0.767 nan 8.290 nan 0.000 0.543 60 A N -0.149 122.656 122.820 -0.026 0.000 2.460 60 A HA 0.505 4.824 4.320 -0.001 0.000 0.258 60 A C 1.032 178.597 177.584 -0.032 0.000 1.300 60 A CA 0.762 52.784 52.037 -0.026 0.000 0.913 60 A CB -0.081 18.904 19.000 -0.024 0.000 1.031 60 A HN 0.612 nan 8.150 nan 0.000 0.512 61 Q N 1.770 121.547 119.800 -0.038 0.000 2.361 61 Q HA 0.217 4.556 4.340 -0.001 0.000 0.276 61 Q C -2.080 173.897 176.000 -0.038 0.000 1.022 61 Q CA -1.570 54.204 55.803 -0.048 0.000 0.898 61 Q CB 0.217 28.921 28.738 -0.056 0.000 1.246 61 Q HN 0.315 nan 8.270 nan 0.000 0.410 62 P HA -0.081 nan 4.420 nan 0.000 0.267 62 P C -0.333 176.959 177.300 -0.014 0.000 1.200 62 P CA 0.025 63.109 63.100 -0.025 0.000 0.772 62 P CB 0.603 32.284 31.700 -0.032 0.000 0.855 63 S N 1.361 117.060 115.700 -0.001 0.000 2.587 63 S HA 0.031 4.500 4.470 -0.001 0.000 0.260 63 S C 1.377 175.986 174.600 0.015 0.000 1.353 63 S CA -0.318 57.885 58.200 0.005 0.000 0.995 63 S CB 0.569 63.776 63.200 0.011 0.000 0.912 63 S HN 0.529 nan 8.310 nan 0.000 0.568 64 K N 0.433 120.841 120.400 0.014 0.000 2.113 64 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 64 K C 1.695 178.326 176.600 0.052 0.000 1.047 64 K CA 2.017 58.318 56.287 0.024 0.000 0.928 64 K CB -0.285 32.222 32.500 0.010 0.000 0.716 64 K HN 0.715 nan 8.250 nan 0.000 0.446 65 E N 0.276 120.506 120.200 0.049 0.000 2.072 65 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 65 E C 1.732 178.376 176.600 0.073 0.000 0.982 65 E CA 1.224 57.663 56.400 0.065 0.000 0.803 65 E CB -0.011 29.719 29.700 0.050 0.000 0.755 65 E HN 0.348 nan 8.360 nan 0.000 0.453 66 E N 0.773 121.005 120.200 0.054 0.000 2.216 66 E HA 0.054 4.403 4.350 -0.001 0.000 0.192 66 E C 0.242 176.875 176.600 0.056 0.000 0.988 66 E CA 0.564 56.994 56.400 0.050 0.000 0.834 66 E CB -0.019 29.698 29.700 0.028 0.000 0.772 66 E HN 0.196 nan 8.360 nan 0.000 0.479 67 A N 0.527 123.379 122.820 0.052 0.000 2.366 67 A HA 0.098 4.418 4.320 -0.001 0.000 0.249 67 A C 0.602 178.259 177.584 0.122 0.000 1.084 67 A CA 0.160 52.223 52.037 0.044 0.000 0.794 67 A CB 0.323 19.333 19.000 0.017 0.000 1.034 67 A HN 0.237 nan 8.150 nan 0.000 0.491 68 D N -0.908 119.551 120.400 0.098 0.000 2.216 68 D HA 0.106 4.746 4.640 -0.001 0.000 0.208 68 D C 0.728 177.258 176.300 0.384 0.000 0.960 68 D CA 1.877 56.028 54.000 0.251 0.000 0.861 68 D CB 0.091 40.950 40.800 0.098 0.000 0.985 68 D HN 0.812 nan 8.370 nan 0.000 0.493 69 C N -1.868 117.529 119.300 0.161 0.000 3.276 69 C HA 0.614 5.073 4.460 -0.001 0.000 0.356 69 C C -0.878 174.086 174.990 -0.043 0.000 1.477 69 C CA -1.033 58.111 59.018 0.210 0.000 1.204 69 C CB 1.428 29.443 27.740 0.457 0.000 1.637 69 C HN 0.237 nan 8.230 nan 0.000 0.446 70 H N -0.183 118.711 119.070 -0.294 0.000 2.489 70 H HA 0.835 5.390 4.556 -0.001 0.000 0.343 70 H C -0.951 174.022 175.328 -0.591 0.000 1.086 70 H CA -0.458 55.281 56.048 -0.515 0.000 1.198 70 H CB 0.981 30.305 29.762 -0.730 0.000 1.490 70 H HN 0.718 nan 8.280 nan 0.000 0.504 71 I N 4.193 124.265 120.570 -0.830 0.000 2.404 71 I HA 0.257 4.426 4.170 -0.001 0.000 0.293 71 I C -0.405 175.267 176.117 -0.742 0.000 0.992 71 I CA -0.573 60.409 61.300 -0.531 0.000 1.149 71 I CB 1.700 39.544 38.000 -0.260 0.000 1.315 71 I HN 0.632 nan 8.210 nan 0.000 0.446 72 E N 5.860 125.856 120.200 -0.341 0.000 2.248 72 E HA 0.730 5.080 4.350 -0.001 0.000 0.267 72 E C -1.573 175.068 176.600 0.068 0.000 0.877 72 E CA -0.890 55.346 56.400 -0.273 0.000 0.759 72 E CB 2.033 31.501 29.700 -0.387 0.000 1.182 72 E HN 0.677 nan 8.360 nan 0.000 0.418 73 A N 4.046 126.971 122.820 0.176 0.000 2.258 73 A HA 0.310 4.629 4.320 -0.001 0.000 0.316 73 A C -0.906 176.923 177.584 0.409 0.000 1.279 73 A CA -0.709 51.530 52.037 0.337 0.000 0.876 73 A CB 0.917 19.976 19.000 0.099 0.000 1.170 73 A HN 0.721 nan 8.150 nan 0.000 0.520 74 D N 2.832 123.473 120.400 0.403 0.000 2.396 74 D HA 0.490 5.130 4.640 -0.001 0.000 0.225 74 D C -0.629 175.913 176.300 0.403 0.000 1.121 74 D CA 0.102 54.352 54.000 0.417 0.000 0.853 74 D CB 0.255 41.302 40.800 0.412 0.000 1.043 74 D HN 0.402 nan 8.370 nan 0.000 0.500 75 I N 4.708 125.443 120.570 0.276 0.000 2.382 75 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 75 I C -0.204 175.780 176.117 -0.220 0.000 1.002 75 I CA -0.764 60.610 61.300 0.124 0.000 1.135 75 I CB 1.173 39.251 38.000 0.129 0.000 1.288 75 I HN 0.353 nan 8.210 nan 0.000 0.448 76 H N 3.919 123.101 119.070 0.185 0.000 2.747 76 H HA 0.569 5.124 4.556 -0.001 0.000 0.371 76 H C -0.373 174.984 175.328 0.048 0.000 1.161 76 H CA -0.868 55.251 56.048 0.119 0.000 1.167 76 H CB 2.332 32.191 29.762 0.162 0.000 1.732 76 H HN 0.648 nan 8.280 nan 0.000 0.544 77 A N 2.353 125.229 122.820 0.094 0.000 2.425 77 A HA 0.153 4.473 4.320 -0.001 0.000 0.249 77 A C 0.675 178.330 177.584 0.118 0.000 1.084 77 A CA -0.458 51.608 52.037 0.049 0.000 0.781 77 A CB -0.199 18.832 19.000 0.052 0.000 1.019 77 A HN 0.802 nan 8.150 nan 0.000 0.490 78 N N 1.019 119.780 118.700 0.101 0.000 2.593 78 N HA 0.185 4.925 4.740 -0.001 0.000 0.304 78 N C 0.531 176.088 175.510 0.079 0.000 1.296 78 N CA -0.399 52.709 53.050 0.096 0.000 0.950 78 N CB 0.121 38.673 38.487 0.109 0.000 1.127 78 N HN 0.489 nan 8.380 nan 0.000 0.587 79 E N -0.615 119.622 120.200 0.063 0.000 2.118 79 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 79 E C 1.646 178.281 176.600 0.058 0.000 0.992 79 E CA 1.599 58.033 56.400 0.055 0.000 0.804 79 E CB -0.633 29.092 29.700 0.042 0.000 0.741 79 E HN 0.698 nan 8.360 nan 0.000 0.458 80 A N 0.895 123.747 122.820 0.054 0.000 2.015 80 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 80 A C 2.419 180.052 177.584 0.081 0.000 1.163 80 A CA 1.466 53.534 52.037 0.053 0.000 0.646 80 A CB -0.784 18.236 19.000 0.035 0.000 0.806 80 A HN 0.318 nan 8.150 nan 0.000 0.448 81 G N -0.320 108.544 108.800 0.106 0.000 2.470 81 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 81 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 81 G C 1.534 176.557 174.900 0.205 0.000 1.121 81 G CA 1.098 46.311 45.100 0.189 0.000 0.766 81 G HN 0.579 nan 8.290 nan 0.000 0.553 82 K N 0.376 120.851 120.400 0.126 0.000 2.097 82 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 82 K C 1.836 178.463 176.600 0.046 0.000 1.049 82 K CA 1.572 57.912 56.287 0.089 0.000 0.933 82 K CB -0.101 32.437 32.500 0.063 0.000 0.717 82 K HN 0.275 nan 8.250 nan 0.000 0.442 83 D N 0.318 120.742 120.400 0.040 0.000 2.310 83 D HA -0.113 4.526 4.640 -0.001 0.000 0.212 83 D C 1.315 177.595 176.300 -0.032 0.000 0.965 83 D CA 0.686 54.690 54.000 0.007 0.000 0.879 83 D CB 0.157 40.967 40.800 0.016 0.000 0.921 83 D HN 0.178 nan 8.370 nan 0.000 0.510 84 L N -0.769 120.437 121.223 -0.028 0.000 2.567 84 L HA 0.208 4.547 4.340 -0.001 0.000 0.225 84 L C 1.368 178.060 176.870 -0.296 0.000 1.119 84 L CA 0.263 55.004 54.840 -0.165 0.000 0.871 84 L CB 0.198 42.202 42.059 -0.091 0.000 1.036 84 L HN 0.270 nan 8.230 nan 0.000 0.459 85 G N -1.360 107.329 108.800 -0.185 0.000 2.141 85 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.231 85 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.231 85 G C -0.113 174.655 174.900 -0.221 0.000 0.984 85 G CA -0.450 44.525 45.100 -0.208 0.000 0.660 85 G HN 0.184 nan 8.290 nan 0.000 0.525 86 Y N 0.643 120.969 120.300 0.044 0.000 2.307 86 Y HA 0.536 5.085 4.550 -0.001 0.000 0.324 86 Y C 1.350 177.292 175.900 0.069 0.000 1.238 86 Y CA 0.113 58.259 58.100 0.076 0.000 1.280 86 Y CB 1.113 39.627 38.460 0.090 0.000 1.248 86 Y HN 0.256 nan 8.280 nan 0.000 0.508 87 G N 1.244 110.204 108.800 0.266 0.000 2.370 87 G HA2 0.388 4.348 3.960 -0.001 0.000 0.272 87 G HA3 0.388 4.348 3.960 -0.001 0.000 0.272 87 G C -0.786 174.226 174.900 0.187 0.000 1.208 87 G CA -0.549 44.656 45.100 0.174 0.000 0.856 87 G HN 0.489 nan 8.290 nan 0.000 0.500 88 V N 2.532 122.527 119.914 0.136 0.000 2.585 88 V HA 0.418 4.537 4.120 -0.001 0.000 0.296 88 V C 1.633 177.790 176.094 0.105 0.000 1.035 88 V CA 1.622 63.992 62.300 0.117 0.000 1.084 88 V CB 0.570 32.442 31.823 0.081 0.000 0.953 88 V HN 1.663 nan 8.190 nan 0.000 0.483 89 G N 3.477 112.346 108.800 0.115 0.000 2.195 89 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.246 89 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.246 89 G C -0.071 174.943 174.900 0.190 0.000 0.984 89 G CA 0.056 45.208 45.100 0.087 0.000 0.633 89 G HN 0.668 nan 8.290 nan 0.000 0.525 90 D N -0.135 120.416 120.400 0.251 0.000 2.312 90 D HA 0.494 5.133 4.640 -0.001 0.000 0.248 90 D C 0.474 177.028 176.300 0.423 0.000 1.086 90 D CA -0.597 53.612 54.000 0.348 0.000 0.948 90 D CB 0.797 41.760 40.800 0.272 0.000 1.162 90 D HN 0.091 nan 8.370 nan 0.000 0.446 91 F N 1.212 121.328 119.950 0.277 0.000 2.607 91 F HA 0.080 4.606 4.527 -0.001 0.000 0.374 91 F C -0.220 175.564 175.800 -0.027 0.000 1.104 91 F CA -0.208 57.758 58.000 -0.057 0.000 1.296 91 F CB 0.456 39.439 39.000 -0.028 0.000 1.085 91 F HN -0.049 nan 8.300 nan 0.000 0.584 92 V N 8.891 128.254 119.914 -0.920 0.000 2.294 92 V HA 0.290 4.410 4.120 -0.001 0.000 0.272 92 V C -1.908 173.661 176.094 -0.875 0.000 1.027 92 V CA -1.459 60.381 62.300 -0.766 0.000 0.823 92 V CB 0.460 31.906 31.823 -0.629 0.000 1.030 92 V HN 0.663 nan 8.190 nan 0.000 0.457 93 P HA 0.311 nan 4.420 nan 0.000 0.279 93 P C -0.341 177.004 177.300 0.076 0.000 1.276 93 P CA -0.202 62.767 63.100 -0.219 0.000 0.801 93 P CB 0.681 32.396 31.700 0.024 0.000 1.127 94 Y N -4.331 116.012 120.300 0.072 0.000 4.881 94 Y HA -0.239 4.310 4.550 -0.001 0.000 0.241 94 Y C 0.768 176.641 175.900 -0.045 0.000 0.985 94 Y CA 0.136 58.244 58.100 0.013 0.000 1.976 94 Y CB -2.462 35.943 38.460 -0.092 0.000 1.528 94 Y HN 0.161 nan 8.280 nan 0.000 0.581 95 L N 0.786 122.071 121.223 0.104 0.000 2.466 95 L HA 0.349 4.688 4.340 -0.001 0.000 0.257 95 L C 0.719 177.522 176.870 -0.112 0.000 1.189 95 L CA -0.233 54.554 54.840 -0.088 0.000 0.813 95 L CB 0.588 42.496 42.059 -0.251 0.000 1.118 95 L HN 0.052 nan 8.230 nan 0.000 0.471 96 R N 0.988 121.410 120.500 -0.130 0.000 2.320 96 R HA 0.483 4.823 4.340 -0.001 0.000 0.319 96 R C -1.354 174.850 176.300 -0.159 0.000 0.969 96 R CA -0.467 55.574 56.100 -0.098 0.000 0.857 96 R CB 1.584 31.856 30.300 -0.046 0.000 1.160 96 R HN 0.278 nan 8.270 nan 0.000 0.491 97 V N 3.931 123.705 119.914 -0.232 0.000 2.435 97 V HA 0.465 4.585 4.120 -0.001 0.000 0.290 97 V C -0.182 175.698 176.094 -0.357 0.000 1.030 97 V CA -0.783 61.324 62.300 -0.321 0.000 0.881 97 V CB 1.937 33.495 31.823 -0.441 0.000 0.983 97 V HN 0.389 nan 8.190 nan 0.000 0.445 98 V N 3.542 123.209 119.914 -0.412 0.000 2.577 98 V HA 0.808 4.927 4.120 -0.001 0.000 0.303 98 V C 0.179 175.887 176.094 -0.643 0.000 1.042 98 V CA -0.598 61.388 62.300 -0.523 0.000 0.872 98 V CB 1.854 33.458 31.823 -0.365 0.000 0.998 98 V HN 1.001 nan 8.190 nan 0.000 0.423 99 A N 4.409 126.719 122.820 -0.850 0.000 2.312 99 A HA 0.938 5.258 4.320 -0.001 0.000 0.326 99 A C -1.168 176.112 177.584 -0.507 0.000 1.172 99 A CA -0.277 51.477 52.037 -0.470 0.000 0.821 99 A CB 0.629 19.378 19.000 -0.419 0.000 1.166 99 A HN 0.628 nan 8.150 nan 0.000 0.493 100 F N 1.127 121.090 119.950 0.021 0.000 2.493 100 F HA 0.551 5.077 4.527 -0.001 0.000 0.329 100 F C -0.224 175.631 175.800 0.092 0.000 1.126 100 F CA -0.392 57.630 58.000 0.037 0.000 0.937 100 F CB 1.919 40.939 39.000 0.033 0.000 1.146 100 F HN 0.321 nan 8.300 nan 0.000 0.442 101 L N 3.487 124.855 121.223 0.241 0.000 2.333 101 L HA 0.597 4.936 4.340 -0.001 0.000 0.280 101 L C -0.726 176.372 176.870 0.380 0.000 1.004 101 L CA -0.635 54.380 54.840 0.291 0.000 0.820 101 L CB 1.978 44.120 42.059 0.138 0.000 1.247 101 L HN 0.603 nan 8.230 nan 0.000 0.416 102 Q N 3.653 123.723 119.800 0.449 0.000 2.294 102 Q HA 0.263 4.602 4.340 -0.001 0.000 0.264 102 Q C -1.027 175.120 176.000 0.244 0.000 0.992 102 Q CA -0.744 55.253 55.803 0.322 0.000 0.747 102 Q CB 2.232 31.093 28.738 0.205 0.000 1.262 102 Q HN 0.483 nan 8.270 nan 0.000 0.452 103 K N 3.009 123.399 120.400 -0.017 0.000 2.401 103 K HA 0.073 4.392 4.320 -0.001 0.000 0.278 103 K C -0.605 175.956 176.600 -0.065 0.000 1.018 103 K CA -0.112 55.883 56.287 -0.488 0.000 0.981 103 K CB 0.484 32.620 32.500 -0.608 0.000 0.933 103 K HN 0.657 nan 8.250 nan 0.000 0.477 104 H N 1.835 120.785 119.070 -0.200 0.000 3.064 104 H HA -0.071 4.485 4.556 -0.001 0.000 0.329 104 H C 1.173 176.452 175.328 -0.081 0.000 1.020 104 H CA 0.799 56.794 56.048 -0.088 0.000 1.402 104 H CB 0.564 30.287 29.762 -0.065 0.000 1.379 104 H HN 1.041 nan 8.280 nan 0.000 0.594 105 G N 2.682 111.496 108.800 0.023 0.000 2.162 105 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 105 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 105 G C 0.289 175.190 174.900 0.001 0.000 0.976 105 G CA 0.464 45.566 45.100 0.003 0.000 0.655 105 G HN 0.685 nan 8.290 nan 0.000 0.533 106 S N -0.942 114.761 115.700 0.004 0.000 2.532 106 S HA 0.642 5.111 4.470 -0.001 0.000 0.301 106 S C 0.934 175.548 174.600 0.023 0.000 1.083 106 S CA 0.014 58.223 58.200 0.014 0.000 1.025 106 S CB 1.566 64.776 63.200 0.017 0.000 1.056 106 S HN 0.273 nan 8.310 nan 0.000 0.494 107 E N 1.391 121.607 120.200 0.027 0.000 2.452 107 E HA 0.111 4.460 4.350 -0.001 0.000 0.197 107 E C -0.226 176.402 176.600 0.046 0.000 1.022 107 E CA 0.170 56.587 56.400 0.028 0.000 0.890 107 E CB 0.316 30.028 29.700 0.020 0.000 0.918 107 E HN 0.451 nan 8.360 nan 0.000 0.496 108 K N 1.539 121.975 120.400 0.060 0.000 2.298 108 K HA 0.245 4.564 4.320 -0.001 0.000 0.280 108 K C -0.707 175.960 176.600 0.112 0.000 1.032 108 K CA -0.082 56.253 56.287 0.080 0.000 0.958 108 K CB 1.617 34.167 32.500 0.085 0.000 0.978 108 K HN -0.173 nan 8.250 nan 0.000 0.472 109 V N 3.739 123.726 119.914 0.122 0.000 2.531 109 V HA 0.170 4.290 4.120 -0.001 0.000 0.301 109 V C -0.408 175.784 176.094 0.163 0.000 1.034 109 V CA -0.953 61.449 62.300 0.169 0.000 0.865 109 V CB 1.614 33.547 31.823 0.183 0.000 0.995 109 V HN 0.725 nan 8.190 nan 0.000 0.424 110 Q N 3.055 122.947 119.800 0.153 0.000 2.261 110 Q HA 0.444 4.783 4.340 -0.001 0.000 0.252 110 Q C -0.403 175.607 176.000 0.017 0.000 0.915 110 Q CA -0.380 55.463 55.803 0.066 0.000 0.915 110 Q CB 2.008 30.752 28.738 0.010 0.000 1.204 110 Q HN 0.603 nan 8.270 nan 0.000 0.421 111 K N 2.145 122.499 120.400 -0.076 0.000 2.307 111 K HA 0.432 4.752 4.320 -0.001 0.000 0.263 111 K C -1.538 174.888 176.600 -0.291 0.000 0.973 111 K CA -0.478 55.620 56.287 -0.315 0.000 0.846 111 K CB 1.083 33.460 32.500 -0.205 0.000 1.100 111 K HN 0.349 nan 8.250 nan 0.000 0.438 112 V N 6.185 125.872 119.914 -0.378 0.000 2.350 112 V HA 0.315 4.435 4.120 -0.001 0.000 0.285 112 V C -0.354 175.622 176.094 -0.198 0.000 1.014 112 V CA -0.776 61.401 62.300 -0.205 0.000 0.831 112 V CB 1.351 33.120 31.823 -0.090 0.000 1.000 112 V HN 0.885 nan 8.190 nan 0.000 0.433 113 M N 5.983 125.525 119.600 -0.098 0.000 2.156 113 M HA 0.428 4.907 4.480 -0.001 0.000 0.345 113 M C -0.518 175.868 176.300 0.144 0.000 1.398 113 M CA 0.129 55.398 55.300 -0.051 0.000 1.148 113 M CB 0.204 32.773 32.600 -0.051 0.000 1.663 113 M HN 0.357 nan 8.290 nan 0.000 0.464 114 F N 1.957 121.818 119.950 -0.149 0.000 2.444 114 F HA 0.606 5.133 4.527 -0.001 0.000 0.331 114 F C 0.661 176.457 175.800 -0.007 0.000 1.167 114 F CA -1.378 56.561 58.000 -0.101 0.000 1.262 114 F CB 0.531 39.460 39.000 -0.118 0.000 1.196 114 F HN 0.529 nan 8.300 nan 0.000 0.583 115 A N 3.276 126.192 122.820 0.161 0.000 2.401 115 A HA 0.780 5.100 4.320 -0.001 0.000 0.310 115 A C -2.770 174.846 177.584 0.054 0.000 1.075 115 A CA -1.771 50.323 52.037 0.096 0.000 0.746 115 A CB 1.601 20.600 19.000 -0.001 0.000 1.277 115 A HN 0.394 nan 8.150 nan 0.000 0.425 116 P HA 0.535 nan 4.420 nan 0.000 0.279 116 P C -0.737 176.391 177.300 -0.286 0.000 1.239 116 P CA 0.012 62.964 63.100 -0.247 0.000 0.789 116 P CB 1.006 32.570 31.700 -0.228 0.000 0.933 117 M N 0.048 119.381 119.600 -0.445 0.000 2.732 117 M HA 0.516 4.996 4.480 -0.001 0.000 0.272 117 M C -1.764 174.242 176.300 -0.491 0.000 1.203 117 M CA -0.859 54.195 55.300 -0.411 0.000 0.841 117 M CB 1.695 34.075 32.600 -0.367 0.000 1.685 117 M HN -0.095 nan 8.290 nan 0.000 0.492 118 N N 0.667 119.168 118.700 -0.331 0.000 2.362 118 N HA 0.879 5.618 4.740 -0.001 0.000 0.298 118 N C -1.318 174.077 175.510 -0.192 0.000 1.048 118 N CA -0.225 52.666 53.050 -0.265 0.000 0.858 118 N CB 2.128 40.503 38.487 -0.187 0.000 1.218 118 N HN 0.861 nan 8.380 nan 0.000 0.488 119 A N 0.225 122.977 122.820 -0.113 0.000 2.414 119 A HA 0.736 5.056 4.320 -0.001 0.000 0.278 119 A C 1.262 178.817 177.584 -0.048 0.000 1.228 119 A CA -0.191 51.786 52.037 -0.099 0.000 0.857 119 A CB 0.058 19.047 19.000 -0.020 0.000 1.389 119 A HN 0.556 nan 8.150 nan 0.000 0.452 120 G N -0.175 108.602 108.800 -0.039 0.000 2.470 120 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.220 120 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.220 120 G C 0.418 175.368 174.900 0.083 0.000 1.121 120 G CA 1.399 46.523 45.100 0.040 0.000 0.766 120 G HN 0.825 nan 8.290 nan 0.000 0.553 121 D N -0.181 120.306 120.400 0.145 0.000 2.491 121 D HA 0.371 5.011 4.640 -0.001 0.000 0.228 121 D C 1.112 177.452 176.300 0.066 0.000 1.183 121 D CA 0.279 54.335 54.000 0.094 0.000 0.827 121 D CB -0.243 40.609 40.800 0.087 0.000 0.989 121 D HN 0.533 nan 8.370 nan 0.000 0.494 122 G N 1.008 109.820 108.800 0.019 0.000 2.610 122 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.304 122 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.304 122 G C -3.034 171.774 174.900 -0.153 0.000 1.309 122 G CA -0.888 44.179 45.100 -0.054 0.000 0.906 122 G HN 0.199 nan 8.290 nan 0.000 0.521 123 P HA 0.411 nan 4.420 nan 0.000 0.278 123 P C -0.265 176.576 177.300 -0.764 0.000 1.238 123 P CA 0.200 62.832 63.100 -0.780 0.000 0.794 123 P CB 0.926 31.806 31.700 -1.366 0.000 0.955 124 H N -0.525 118.182 119.070 -0.604 0.000 2.932 124 H HA 0.357 4.913 4.556 -0.001 0.000 0.307 124 H C -1.631 173.565 175.328 -0.220 0.000 1.391 124 H CA -0.792 55.130 56.048 -0.209 0.000 1.130 124 H CB 0.156 29.938 29.762 0.033 0.000 1.836 124 H HN 0.216 nan 8.280 nan 0.000 0.522 125 Y N -0.024 120.492 120.300 0.359 0.000 2.331 125 Y HA 0.607 5.157 4.550 -0.001 0.000 0.338 125 Y C 0.768 176.770 175.900 0.171 0.000 0.992 125 Y CA 0.477 58.709 58.100 0.219 0.000 1.121 125 Y CB 2.083 40.705 38.460 0.269 0.000 1.184 125 Y HN 0.950 nan 8.280 nan 0.000 0.469 126 G N 0.533 109.308 108.800 -0.042 0.000 2.645 126 G HA2 0.818 4.777 3.960 -0.001 0.000 0.292 126 G HA3 0.818 4.777 3.960 -0.001 0.000 0.292 126 G C -1.995 172.380 174.900 -0.874 0.000 1.415 126 G CA -0.597 44.117 45.100 -0.644 0.000 0.785 126 G HN 0.799 nan 8.290 nan 0.000 0.483 127 A N -0.114 121.933 122.820 -1.288 0.000 2.589 127 A HA 0.729 5.049 4.320 -0.001 0.000 0.296 127 A C -1.201 175.934 177.584 -0.748 0.000 1.062 127 A CA -0.788 50.797 52.037 -0.753 0.000 0.686 127 A CB 1.548 20.238 19.000 -0.518 0.000 1.282 127 A HN 0.531 nan 8.150 nan 0.000 0.404 128 N N -0.013 118.530 118.700 -0.261 0.000 2.529 128 N HA 0.585 5.324 4.740 -0.001 0.000 0.278 128 N C -0.048 175.326 175.510 -0.227 0.000 1.146 128 N CA 0.234 53.197 53.050 -0.145 0.000 0.980 128 N CB 1.540 40.016 38.487 -0.019 0.000 1.124 128 N HN 1.144 nan 8.380 nan 0.000 0.458 129 V N -1.468 118.289 119.914 -0.262 0.000 3.182 129 V HA 0.661 4.780 4.120 -0.001 0.000 0.308 129 V C -0.762 175.142 176.094 -0.316 0.000 1.240 129 V CA -0.958 61.149 62.300 -0.321 0.000 1.063 129 V CB 2.191 33.712 31.823 -0.503 0.000 1.076 129 V HN 0.391 nan 8.190 nan 0.000 0.446 130 K N 0.667 120.856 120.400 -0.353 0.000 2.371 130 K HA 0.605 4.924 4.320 -0.001 0.000 0.251 130 K C -1.902 174.416 176.600 -0.470 0.000 0.934 130 K CA -0.390 55.735 56.287 -0.271 0.000 0.798 130 K CB 2.453 34.892 32.500 -0.101 0.000 1.204 130 K HN 0.632 nan 8.250 nan 0.000 0.427 131 F N 2.553 122.287 119.950 -0.359 0.000 2.406 131 F HA 0.132 4.659 4.527 -0.001 0.000 0.358 131 F C 1.383 177.163 175.800 -0.033 0.000 1.161 131 F CA -0.140 57.615 58.000 -0.408 0.000 1.185 131 F CB 0.605 39.079 39.000 -0.875 0.000 1.421 131 F HN 0.628 nan 8.300 nan 0.000 0.576 132 E N 1.372 121.642 120.200 0.115 0.000 2.219 132 E HA -0.215 4.135 4.350 -0.001 0.000 0.198 132 E C 0.948 177.685 176.600 0.229 0.000 0.998 132 E CA 1.230 57.722 56.400 0.153 0.000 0.818 132 E CB 0.045 29.801 29.700 0.093 0.000 0.741 132 E HN 0.686 nan 8.360 nan 0.000 0.477 133 E N 0.017 120.430 120.200 0.355 0.000 2.451 133 E HA 0.181 4.531 4.350 -0.001 0.000 0.194 133 E C 0.425 177.222 176.600 0.328 0.000 1.027 133 E CA 0.007 56.583 56.400 0.294 0.000 0.914 133 E CB 0.729 30.558 29.700 0.215 0.000 1.054 133 E HN 0.256 nan 8.360 nan 0.000 0.461 134 G N 1.264 110.321 108.800 0.428 0.000 2.681 134 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.220 134 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.220 134 G C -0.264 174.967 174.900 0.551 0.000 1.353 134 G CA -0.847 44.503 45.100 0.417 0.000 0.872 134 G HN 0.152 nan 8.290 nan 0.000 0.557 135 L N 1.263 122.647 121.223 0.269 0.000 2.490 135 L HA 0.481 4.821 4.340 -0.001 0.000 0.274 135 L C 1.413 178.330 176.870 0.079 0.000 1.201 135 L CA 1.228 56.086 54.840 0.030 0.000 0.869 135 L CB -0.003 41.942 42.059 -0.190 0.000 1.123 135 L HN 2.000 nan 8.230 nan 0.000 0.484 136 G N 1.646 110.475 108.800 0.049 0.000 2.352 136 G HA2 0.084 4.044 3.960 -0.001 0.000 0.283 136 G HA3 0.084 4.044 3.960 -0.001 0.000 0.283 136 G C -1.163 173.708 174.900 -0.049 0.000 1.308 136 G CA -0.828 44.248 45.100 -0.040 0.000 0.892 136 G HN 0.406 nan 8.290 nan 0.000 0.504 137 T N 0.591 115.016 114.554 -0.216 0.000 2.845 137 T HA 0.655 5.004 4.350 -0.001 0.000 0.288 137 T C -1.187 173.290 174.700 -0.372 0.000 0.980 137 T CA 0.282 62.173 62.100 -0.349 0.000 1.071 137 T CB 0.977 69.459 68.868 -0.643 0.000 0.941 137 T HN 0.407 nan 8.240 nan 0.000 0.487 138 Y N 0.919 121.160 120.300 -0.098 0.000 2.512 138 Y HA 0.461 5.010 4.550 -0.001 0.000 0.348 138 Y C 0.259 176.343 175.900 0.308 0.000 0.990 138 Y CA -1.270 56.949 58.100 0.199 0.000 1.033 138 Y CB 1.856 40.534 38.460 0.364 0.000 1.259 138 Y HN 0.471 nan 8.280 nan 0.000 0.461 139 K N 2.086 122.794 120.400 0.513 0.000 2.258 139 K HA 0.626 4.946 4.320 -0.001 0.000 0.284 139 K C -1.625 175.209 176.600 0.389 0.000 1.051 139 K CA -0.301 56.230 56.287 0.407 0.000 0.923 139 K CB 0.603 33.269 32.500 0.277 0.000 1.046 139 K HN 0.520 nan 8.250 nan 0.000 0.474 140 V N 5.638 125.760 119.914 0.347 0.000 2.407 140 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 140 V C -0.503 175.718 176.094 0.212 0.000 1.018 140 V CA -0.792 61.677 62.300 0.282 0.000 0.842 140 V CB 1.335 33.269 31.823 0.185 0.000 0.996 140 V HN 0.803 nan 8.190 nan 0.000 0.426 141 R N 4.472 125.097 120.500 0.208 0.000 2.534 141 R HA 0.610 4.949 4.340 -0.001 0.000 0.301 141 R C -1.865 174.627 176.300 0.319 0.000 0.961 141 R CA -0.537 55.643 56.100 0.133 0.000 0.871 141 R CB 1.296 31.672 30.300 0.127 0.000 1.170 141 R HN 0.431 nan 8.270 nan 0.000 0.446 142 F N 2.451 122.424 119.950 0.039 0.000 2.415 142 F HA 0.393 4.919 4.527 -0.001 0.000 0.348 142 F C 0.165 175.941 175.800 -0.040 0.000 1.119 142 F CA -1.023 56.952 58.000 -0.041 0.000 1.069 142 F CB 1.795 40.790 39.000 -0.009 0.000 1.124 142 F HN 0.437 nan 8.300 nan 0.000 0.472 143 E N 4.527 124.829 120.200 0.171 0.000 2.145 143 E HA 0.490 4.839 4.350 -0.001 0.000 0.270 143 E C -0.935 175.686 176.600 0.035 0.000 0.906 143 E CA -0.461 56.011 56.400 0.121 0.000 0.761 143 E CB 2.315 32.149 29.700 0.225 0.000 1.116 143 E HN 0.427 nan 8.360 nan 0.000 0.408 144 I N 2.638 123.230 120.570 0.037 0.000 2.390 144 I HA 0.368 4.538 4.170 -0.001 0.000 0.283 144 I C -0.070 176.201 176.117 0.256 0.000 1.016 144 I CA -0.544 60.779 61.300 0.038 0.000 1.151 144 I CB 1.547 39.530 38.000 -0.028 0.000 1.293 144 I HN 0.438 nan 8.210 nan 0.000 0.458 145 A N 4.686 127.615 122.820 0.181 0.000 2.295 145 A HA 0.881 5.201 4.320 -0.001 0.000 0.318 145 A C 0.343 177.964 177.584 0.063 0.000 1.134 145 A CA -0.428 51.726 52.037 0.194 0.000 0.827 145 A CB 0.932 19.953 19.000 0.036 0.000 1.136 145 A HN 0.772 nan 8.150 nan 0.000 0.493 146 A N 2.107 124.722 122.820 -0.343 0.000 2.327 146 A HA 0.616 4.935 4.320 -0.001 0.000 0.255 146 A C -2.355 174.888 177.584 -0.569 0.000 1.099 146 A CA -1.192 50.336 52.037 -0.849 0.000 0.801 146 A CB -0.726 17.425 19.000 -1.415 0.000 1.062 146 A HN 0.609 nan 8.150 nan 0.000 0.496 147 P HA 0.119 nan 4.420 nan 0.000 0.268 147 P C -0.184 176.935 177.300 -0.302 0.000 1.208 147 P CA -0.024 62.829 63.100 -0.411 0.000 0.777 147 P CB 0.342 31.765 31.700 -0.463 0.000 0.875 148 S N 0.849 116.469 115.700 -0.132 0.000 2.573 148 S HA -0.072 4.398 4.470 -0.001 0.000 0.277 148 S C 1.428 175.998 174.600 -0.050 0.000 1.346 148 S CA -0.152 58.010 58.200 -0.063 0.000 1.034 148 S CB -0.226 62.971 63.200 -0.005 0.000 0.879 148 S HN 0.574 nan 8.310 nan 0.000 0.528 149 H N 2.024 121.038 119.070 -0.093 0.000 2.325 149 H HA -0.172 4.384 4.556 -0.001 0.000 0.293 149 H C 0.533 175.830 175.328 -0.052 0.000 1.106 149 H CA 2.086 58.092 56.048 -0.071 0.000 1.247 149 H CB 0.081 29.814 29.762 -0.049 0.000 1.359 149 H HN 0.586 nan 8.280 nan 0.000 0.488 150 D N 0.157 120.582 120.400 0.041 0.000 2.340 150 D HA -0.022 4.618 4.640 -0.001 0.000 0.220 150 D C 1.291 177.565 176.300 -0.043 0.000 1.039 150 D CA 0.185 54.181 54.000 -0.007 0.000 0.866 150 D CB 0.216 41.055 40.800 0.065 0.000 0.913 150 D HN 0.494 nan 8.370 nan 0.000 0.523 151 E N -0.558 119.614 120.200 -0.048 0.000 2.460 151 E HA 0.068 4.417 4.350 -0.001 0.000 0.200 151 E C -0.216 176.327 176.600 -0.094 0.000 1.011 151 E CA -0.033 56.349 56.400 -0.031 0.000 0.912 151 E CB 1.134 30.864 29.700 0.050 0.000 0.953 151 E HN 0.264 nan 8.360 nan 0.000 0.494 152 Y N -0.836 119.292 120.300 -0.286 0.000 2.592 152 Y HA 0.300 4.849 4.550 -0.001 0.000 0.334 152 Y C -0.880 174.913 175.900 -0.179 0.000 1.136 152 Y CA -0.660 57.259 58.100 -0.302 0.000 1.042 152 Y CB 1.756 40.005 38.460 -0.352 0.000 1.325 152 Y HN -0.302 nan 8.280 nan 0.000 0.457 153 S N 2.729 118.273 115.700 -0.260 0.000 2.651 153 S HA 0.779 5.249 4.470 -0.001 0.000 0.279 153 S C -1.794 172.804 174.600 -0.004 0.000 1.148 153 S CA -0.885 57.262 58.200 -0.088 0.000 0.837 153 S CB 1.895 65.002 63.200 -0.154 0.000 1.138 153 S HN 0.509 nan 8.310 nan 0.000 0.478 154 L N 1.369 122.624 121.223 0.054 0.000 2.381 154 L HA 0.500 4.839 4.340 -0.001 0.000 0.268 154 L C -0.455 176.469 176.870 0.090 0.000 0.997 154 L CA -0.761 54.116 54.840 0.061 0.000 0.818 154 L CB 1.631 43.708 42.059 0.029 0.000 1.310 154 L HN 0.675 nan 8.230 nan 0.000 0.416 155 H N 3.552 122.576 119.070 -0.077 0.000 2.683 155 H HA 0.193 4.749 4.556 -0.001 0.000 0.339 155 H C 0.465 175.762 175.328 -0.052 0.000 1.081 155 H CA 0.010 56.020 56.048 -0.063 0.000 1.432 155 H CB 1.892 31.618 29.762 -0.060 0.000 1.462 155 H HN 0.600 nan 8.280 nan 0.000 0.557 156 I N -0.824 119.778 120.570 0.053 0.000 4.338 156 I HA 0.129 4.299 4.170 -0.001 0.000 0.329 156 I C 0.076 176.201 176.117 0.013 0.000 1.378 156 I CA -0.597 60.717 61.300 0.023 0.000 1.170 156 I CB 0.512 38.516 38.000 0.006 0.000 1.206 156 I HN 0.347 nan 8.210 nan 0.000 0.432 157 D N 1.582 121.990 120.400 0.013 0.000 2.357 157 D HA 0.013 4.652 4.640 -0.001 0.000 0.242 157 D C 0.460 176.770 176.300 0.017 0.000 1.153 157 D CA -0.247 53.755 54.000 0.004 0.000 0.918 157 D CB 1.553 42.347 40.800 -0.009 0.000 1.181 157 D HN 0.087 nan 8.370 nan 0.000 0.435 158 E N 0.111 120.317 120.200 0.009 0.000 2.058 158 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 158 E C 1.863 178.471 176.600 0.014 0.000 0.997 158 E CA 1.298 57.704 56.400 0.010 0.000 0.801 158 E CB 0.021 29.725 29.700 0.005 0.000 0.746 158 E HN 0.469 nan 8.360 nan 0.000 0.450 159 Q N -0.626 119.183 119.800 0.016 0.000 2.061 159 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 159 Q C 2.195 178.212 176.000 0.029 0.000 0.984 159 Q CA 2.209 58.024 55.803 0.019 0.000 0.846 159 Q CB -0.480 28.268 28.738 0.017 0.000 0.902 159 Q HN 0.457 nan 8.270 nan 0.000 0.421 160 T N -3.787 110.801 114.554 0.056 0.000 3.010 160 T HA 0.315 4.664 4.350 -0.001 0.000 0.257 160 T C 0.888 175.627 174.700 0.066 0.000 1.020 160 T CA 0.267 62.413 62.100 0.078 0.000 0.938 160 T CB 0.283 69.265 68.868 0.190 0.000 1.049 160 T HN 0.158 nan 8.240 nan 0.000 0.522 161 G N 1.736 110.579 108.800 0.072 0.000 2.653 161 G HA2 0.514 4.473 3.960 -0.001 0.000 0.265 161 G HA3 0.514 4.473 3.960 -0.001 0.000 0.265 161 G C -0.160 174.740 174.900 0.000 0.000 1.237 161 G CA -0.032 45.102 45.100 0.058 0.000 0.946 161 G HN 0.869 nan 8.290 nan 0.000 0.522 162 V N -3.271 116.636 119.914 -0.012 0.000 2.919 162 V HA 0.724 4.843 4.120 -0.001 0.000 0.316 162 V C 0.537 176.616 176.094 -0.025 0.000 1.077 162 V CA -0.399 61.878 62.300 -0.038 0.000 0.977 162 V CB 1.815 33.589 31.823 -0.081 0.000 1.039 162 V HN 0.553 nan 8.190 nan 0.000 0.441 163 S N 1.436 117.123 115.700 -0.023 0.000 2.540 163 S HA 0.422 4.892 4.470 -0.001 0.000 0.218 163 S C 0.815 175.407 174.600 -0.014 0.000 0.977 163 S CA 0.393 58.587 58.200 -0.012 0.000 0.918 163 S CB 0.133 63.331 63.200 -0.003 0.000 0.806 163 S HN 1.271 nan 8.310 nan 0.000 0.496 164 G N 1.681 110.462 108.800 -0.032 0.000 2.557 164 G HA2 0.688 4.647 3.960 -0.001 0.000 0.302 164 G HA3 0.688 4.647 3.960 -0.001 0.000 0.302 164 G C -0.492 174.369 174.900 -0.066 0.000 1.311 164 G CA -0.840 44.239 45.100 -0.034 0.000 1.030 164 G HN 0.462 nan 8.290 nan 0.000 0.509 165 R N -2.020 118.442 120.500 -0.063 0.000 2.734 165 R HA 0.544 4.884 4.340 -0.001 0.000 0.271 165 R C -1.546 174.704 176.300 -0.084 0.000 1.021 165 R CA -0.905 55.147 56.100 -0.080 0.000 0.893 165 R CB 0.816 31.128 30.300 0.020 0.000 1.244 165 R HN 0.294 nan 8.270 nan 0.000 0.464 166 F N 0.986 120.936 119.950 0.000 0.000 2.406 166 F HA 0.306 4.832 4.527 -0.001 0.000 0.327 166 F C 0.457 176.231 175.800 -0.044 0.000 1.153 166 F CA -0.084 57.831 58.000 -0.141 0.000 1.218 166 F CB 0.523 39.272 39.000 -0.418 0.000 1.215 166 F HN 0.549 nan 8.300 nan 0.000 0.570 167 W N 1.130 122.583 121.300 0.256 0.000 2.202 167 W HA 0.473 5.133 4.660 -0.001 0.000 0.332 167 W C 0.911 177.500 176.519 0.116 0.000 1.263 167 W CA -0.218 57.209 57.345 0.137 0.000 1.223 167 W CB 0.194 29.713 29.460 0.098 0.000 1.128 167 W HN 0.486 nan 8.180 nan 0.000 0.573 168 S N 0.518 116.340 115.700 0.203 0.000 2.452 168 S HA -0.046 4.423 4.470 -0.001 0.000 0.225 168 S C 0.477 175.160 174.600 0.138 0.000 1.057 168 S CA 0.385 58.642 58.200 0.094 0.000 0.949 168 S CB -0.547 62.698 63.200 0.075 0.000 0.836 168 S HN 0.650 nan 8.310 nan 0.000 0.518 169 E N 2.573 122.885 120.200 0.185 0.000 2.316 169 E HA 0.316 4.665 4.350 -0.001 0.000 0.275 169 E C -2.605 174.158 176.600 0.272 0.000 1.029 169 E CA -2.451 54.044 56.400 0.159 0.000 0.871 169 E CB 0.707 30.469 29.700 0.104 0.000 1.022 169 E HN 0.239 nan 8.360 nan 0.000 0.418 170 P HA -0.023 nan 4.420 nan 0.000 0.266 170 P C -0.764 176.602 177.300 0.109 0.000 1.195 170 P CA 0.265 63.520 63.100 0.260 0.000 0.768 170 P CB 0.412 32.202 31.700 0.150 0.000 0.838 171 L N 2.189 123.400 121.223 -0.020 0.000 2.417 171 L HA 0.340 4.680 4.340 -0.001 0.000 0.268 171 L C 0.073 176.876 176.870 -0.112 0.000 1.158 171 L CA -0.545 54.172 54.840 -0.205 0.000 0.819 171 L CB 0.599 42.359 42.059 -0.500 0.000 1.112 171 L HN 0.088 nan 8.230 nan 0.000 0.458 172 V N 1.819 121.655 119.914 -0.130 0.000 2.487 172 V HA 0.676 4.796 4.120 -0.001 0.000 0.298 172 V C -0.087 175.889 176.094 -0.196 0.000 1.028 172 V CA -0.555 61.675 62.300 -0.117 0.000 0.860 172 V CB 1.651 33.406 31.823 -0.114 0.000 0.991 172 V HN 0.852 nan 8.190 nan 0.000 0.427 173 A N 4.815 127.494 122.820 -0.236 0.000 2.319 173 A HA 0.879 5.199 4.320 -0.001 0.000 0.310 173 A C -0.396 176.694 177.584 -0.824 0.000 1.152 173 A CA -0.535 51.200 52.037 -0.503 0.000 0.783 173 A CB 0.916 19.691 19.000 -0.375 0.000 1.184 173 A HN 0.946 nan 8.150 nan 0.000 0.474 174 E N 1.985 121.584 120.200 -1.002 0.000 2.408 174 E HA 0.584 4.934 4.350 -0.001 0.000 0.275 174 E C -1.749 174.275 176.600 -0.959 0.000 0.935 174 E CA -0.874 55.018 56.400 -0.848 0.000 0.775 174 E CB 1.625 31.128 29.700 -0.329 0.000 1.277 174 E HN 0.624 nan 8.360 nan 0.000 0.455 175 W N 1.986 123.246 121.300 -0.067 0.000 2.554 175 W HA 0.219 4.879 4.660 -0.001 0.000 0.324 175 W C -0.467 176.108 176.519 0.095 0.000 1.018 175 W CA -0.571 56.783 57.345 0.015 0.000 1.243 175 W CB 1.752 31.222 29.460 0.017 0.000 1.345 175 W HN 0.690 nan 8.180 nan 0.000 0.441 176 D N 0.498 121.049 120.400 0.251 0.000 2.277 176 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 176 D C 0.231 176.769 176.300 0.396 0.000 0.962 176 D CA 1.556 55.712 54.000 0.258 0.000 0.865 176 D CB 0.469 41.361 40.800 0.152 0.000 0.939 176 D HN 0.323 nan 8.370 nan 0.000 0.510 177 D N 0.069 120.665 120.400 0.327 0.000 2.861 177 D HA 0.030 4.670 4.640 -0.001 0.000 0.357 177 D C -0.659 175.743 176.300 0.169 0.000 1.250 177 D CA -0.444 53.680 54.000 0.207 0.000 0.802 177 D CB 0.302 41.201 40.800 0.165 0.000 1.141 177 D HN 0.006 nan 8.370 nan 0.000 0.489 178 F N 1.941 121.957 119.950 0.111 0.000 2.427 178 F HA 0.261 4.788 4.527 -0.001 0.000 0.352 178 F C 0.419 176.229 175.800 0.016 0.000 1.100 178 F CA -0.475 57.564 58.000 0.066 0.000 1.191 178 F CB 1.065 40.112 39.000 0.080 0.000 1.128 178 F HN -0.169 nan 8.300 nan 0.000 0.533 179 E N 7.455 127.031 120.200 -1.040 0.000 2.081 179 E HA 0.084 4.433 4.350 -0.001 0.000 0.281 179 E C -1.332 174.605 176.600 -1.104 0.000 0.986 179 E CA -0.340 55.577 56.400 -0.806 0.000 0.796 179 E CB 0.277 29.712 29.700 -0.442 0.000 1.085 179 E HN 0.688 nan 8.360 nan 0.000 0.398 180 W N 7.121 127.874 121.300 -0.911 0.000 2.433 180 W HA 0.188 4.847 4.660 -0.001 0.000 0.331 180 W C -0.509 175.725 176.519 -0.475 0.000 1.110 180 W CA -0.538 56.318 57.345 -0.815 0.000 1.450 180 W CB 0.634 29.496 29.460 -0.998 0.000 1.348 180 W HN 0.604 nan 8.180 nan 0.000 0.415 181 K N 4.587 124.555 120.400 -0.719 0.000 2.358 181 K HA 0.314 4.634 4.320 -0.001 0.000 0.197 181 K C 0.770 176.781 176.600 -0.981 0.000 1.025 181 K CA 0.435 56.299 56.287 -0.705 0.000 1.104 181 K CB 0.594 32.823 32.500 -0.452 0.000 0.855 181 K HN 0.660 nan 8.250 nan 0.000 0.531 182 G N 2.681 110.383 108.800 -1.830 0.000 2.655 182 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.680 182 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.680 182 G C -3.027 171.143 174.900 -1.215 0.000 1.302 182 G CA -1.228 42.874 45.100 -1.662 0.000 0.872 182 G HN -0.091 nan 8.290 nan 0.000 0.540 183 P HA 0.219 nan 4.420 nan 0.000 0.268 183 P C -0.314 176.220 177.300 -1.276 0.000 1.204 183 P CA 0.266 62.549 63.100 -1.361 0.000 0.768 183 P CB 0.919 31.966 31.700 -1.088 0.000 0.842 184 Q N 1.785 120.644 119.800 -1.569 0.000 2.225 184 Q HA 0.187 4.526 4.340 -0.001 0.000 0.259 184 Q C -0.330 175.566 176.000 -0.174 0.000 0.872 184 Q CA 0.188 55.542 55.803 -0.749 0.000 1.042 184 Q CB -0.213 27.864 28.738 -1.101 0.000 1.142 184 Q HN 0.616 nan 8.270 nan 0.000 0.463 185 W N 0.000 121.317 121.300 0.029 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.407 57.345 0.104 0.000 1.226 185 W CB 0.000 29.568 29.460 0.179 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535