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 3m61_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.067 176.117 -0.083 0.000 1.063 16 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 16 I CB 0.000 37.912 38.000 -0.147 0.000 1.214 17 I N 4.737 125.283 120.570 -0.040 0.000 2.416 17 I HA 0.526 4.698 4.170 0.003 0.000 0.288 17 I C 1.289 177.376 176.117 -0.049 0.000 1.051 17 I CA 0.902 62.185 61.300 -0.028 0.000 1.375 17 I CB 0.284 38.290 38.000 0.010 0.000 1.407 17 I HN 0.895 nan 8.210 nan 0.000 0.516 18 G N 4.713 113.473 108.800 -0.066 0.000 2.553 18 G HA2 0.143 4.105 3.960 0.003 0.000 0.242 18 G HA3 0.143 4.105 3.960 0.003 0.000 0.242 18 G C 0.351 175.173 174.900 -0.129 0.000 1.277 18 G CA 0.070 45.125 45.100 -0.074 0.000 0.910 18 G HN 1.643 nan 8.290 nan 0.000 0.576 19 G N -0.611 108.124 108.800 -0.109 0.000 2.569 19 G HA2 0.337 4.299 3.960 0.003 0.000 0.259 19 G HA3 0.337 4.299 3.960 0.003 0.000 0.259 19 G C 0.017 174.810 174.900 -0.179 0.000 1.263 19 G CA 1.506 46.525 45.100 -0.134 0.000 0.928 19 G HN 2.510 nan 8.290 nan 0.000 0.572 20 E N -1.350 118.716 120.200 -0.222 0.000 2.383 20 E HA 0.646 4.998 4.350 0.003 0.000 0.275 20 E C -1.045 175.383 176.600 -0.288 0.000 0.918 20 E CA -1.178 55.100 56.400 -0.202 0.000 0.764 20 E CB 1.315 30.964 29.700 -0.085 0.000 1.252 20 E HN 0.393 nan 8.360 nan 0.000 0.449 21 F N 0.920 120.833 119.950 -0.062 0.000 2.450 21 F HA 0.345 4.873 4.527 0.002 0.000 0.339 21 F C 1.081 176.825 175.800 -0.092 0.000 1.146 21 F CA 0.705 58.657 58.000 -0.079 0.000 1.267 21 F CB 1.648 40.617 39.000 -0.052 0.000 1.178 21 F HN 0.468 nan 8.300 nan 0.000 0.585 22 T N 0.173 114.775 114.554 0.080 0.000 2.778 22 T HA 0.622 4.974 4.350 0.003 0.000 0.293 22 T C -0.682 173.996 174.700 -0.038 0.000 1.144 22 T CA -0.503 61.583 62.100 -0.023 0.000 1.010 22 T CB 1.386 70.186 68.868 -0.114 0.000 1.325 22 T HN 0.753 nan 8.240 nan 0.000 0.515 23 T N -0.304 114.211 114.554 -0.065 0.000 2.888 23 T HA 0.535 4.887 4.350 0.003 0.000 0.288 23 T C 1.055 175.695 174.700 -0.101 0.000 1.063 23 T CA -0.676 61.388 62.100 -0.060 0.000 1.010 23 T CB 1.107 69.958 68.868 -0.027 0.000 1.214 23 T HN 0.382 nan 8.240 nan 0.000 0.533 24 I N 0.669 121.199 120.570 -0.067 0.000 2.614 24 I HA 0.015 4.187 4.170 0.003 0.000 0.258 24 I C 2.067 178.116 176.117 -0.112 0.000 1.189 24 I CA 1.325 62.577 61.300 -0.080 0.000 1.462 24 I CB -0.601 37.412 38.000 0.021 0.000 1.092 24 I HN 0.768 nan 8.210 nan 0.000 0.442 25 E N 0.565 120.719 120.200 -0.076 0.000 2.219 25 E HA -0.198 4.154 4.350 0.003 0.000 0.198 25 E C 1.568 178.095 176.600 -0.122 0.000 0.998 25 E CA 1.163 57.519 56.400 -0.074 0.000 0.818 25 E CB -0.279 29.399 29.700 -0.037 0.000 0.741 25 E HN 0.501 nan 8.360 nan 0.000 0.477 26 N N -0.146 118.462 118.700 -0.154 0.000 2.412 26 N HA -0.021 4.720 4.740 0.003 0.000 0.184 26 N C 0.079 175.395 175.510 -0.323 0.000 1.101 26 N CA 0.362 53.307 53.050 -0.174 0.000 0.881 26 N CB 0.657 39.071 38.487 -0.122 0.000 0.969 26 N HN 0.048 nan 8.380 nan 0.000 0.459 27 Q N -0.082 119.430 119.800 -0.481 0.000 3.316 27 Q HA 0.227 4.569 4.340 0.003 0.000 0.295 27 Q C -2.398 173.041 176.000 -0.935 0.000 0.805 27 Q CA -1.051 54.206 55.803 -0.909 0.000 0.914 27 Q CB 1.270 29.670 28.738 -0.564 0.000 1.514 27 Q HN -0.019 nan 8.270 nan 0.000 0.387 28 P HA -0.019 nan 4.420 nan 0.000 0.245 28 P C 0.080 177.335 177.300 -0.075 0.000 1.212 28 P CA 0.268 63.195 63.100 -0.289 0.000 0.774 28 P CB -0.182 31.451 31.700 -0.113 0.000 0.999 29 W N -2.067 119.315 121.300 0.137 0.000 3.290 29 W HA 0.332 4.993 4.660 0.002 0.000 0.287 29 W C 0.402 177.013 176.519 0.153 0.000 1.288 29 W CA -1.035 56.383 57.345 0.121 0.000 1.725 29 W CB -1.463 28.052 29.460 0.093 0.000 1.103 29 W HN -0.262 nan 8.180 nan 0.000 0.670 30 F N 3.061 122.946 119.950 -0.107 0.000 2.543 30 F HA 0.459 4.987 4.527 0.003 0.000 0.375 30 F C 0.343 176.232 175.800 0.148 0.000 1.075 30 F CA -0.776 57.247 58.000 0.038 0.000 1.225 30 F CB 0.532 39.476 39.000 -0.094 0.000 1.099 30 F HN -0.017 nan 8.300 nan 0.000 0.561 31 A N 5.414 127.875 122.820 -0.599 0.000 2.318 31 A HA 0.791 5.113 4.320 0.003 0.000 0.324 31 A C -0.924 176.394 177.584 -0.443 0.000 1.170 31 A CA -0.404 51.457 52.037 -0.293 0.000 0.810 31 A CB 0.725 19.656 19.000 -0.114 0.000 1.198 31 A HN 1.103 nan 8.150 nan 0.000 0.484 32 A N 3.082 125.974 122.820 0.121 0.000 2.249 32 A HA 0.661 4.982 4.320 0.003 0.000 0.314 32 A C -0.392 177.406 177.584 0.357 0.000 1.290 32 A CA -0.282 52.005 52.037 0.416 0.000 0.893 32 A CB -0.206 19.247 19.000 0.756 0.000 1.165 32 A HN 0.723 nan 8.150 nan 0.000 0.530 33 I N 2.678 123.265 120.570 0.028 0.000 2.378 33 I HA 0.435 4.606 4.170 0.003 0.000 0.291 33 I C -0.948 175.093 176.117 -0.127 0.000 0.992 33 I CA -0.422 60.914 61.300 0.060 0.000 1.154 33 I CB 1.158 39.179 38.000 0.035 0.000 1.315 33 I HN 0.656 nan 8.210 nan 0.000 0.448 34 Y N 4.310 124.753 120.300 0.238 0.000 2.562 34 Y HA 0.647 5.198 4.550 0.001 0.000 0.343 34 Y C -0.082 175.941 175.900 0.205 0.000 1.025 34 Y CA -0.953 57.274 58.100 0.212 0.000 1.082 34 Y CB 2.040 40.664 38.460 0.273 0.000 1.264 34 Y HN 0.437 nan 8.280 nan 0.000 0.478 35 R N 1.642 122.284 120.500 0.236 0.000 2.534 35 R HA 0.518 4.859 4.340 0.003 0.000 0.301 35 R C -1.038 175.258 176.300 -0.007 0.000 0.961 35 R CA -0.779 55.305 56.100 -0.026 0.000 0.871 35 R CB 1.173 31.366 30.300 -0.180 0.000 1.170 35 R HN 0.765 nan 8.270 nan 0.000 0.446 36 R N 1.800 122.259 120.500 -0.068 0.000 2.490 36 R HA 0.148 4.490 4.340 0.003 0.000 0.278 36 R C -0.308 175.954 176.300 -0.063 0.000 1.069 36 R CA -0.306 55.770 56.100 -0.039 0.000 1.080 36 R CB 1.370 31.648 30.300 -0.037 0.000 1.030 36 R HN 0.788 nan 8.270 nan 0.000 0.491 37 S N 0.556 116.256 115.700 -0.002 0.000 4.557 37 S HA -0.169 4.303 4.470 0.003 0.000 0.783 37 S C -0.296 174.313 174.600 0.016 0.000 1.193 37 S CA 0.256 58.459 58.200 0.005 0.000 1.167 37 S CB -0.046 63.157 63.200 0.005 0.000 2.192 37 S HN 0.483 nan 8.310 nan 0.000 0.319 38 V N 5.539 125.472 119.914 0.031 0.000 2.459 38 V HA 0.945 5.067 4.120 0.003 0.000 0.295 38 V C 0.075 176.250 176.094 0.135 0.000 1.029 38 V CA 0.514 62.859 62.300 0.076 0.000 0.874 38 V CB 1.951 33.818 31.823 0.073 0.000 0.985 38 V HN 1.283 nan 8.190 nan 0.000 0.438 39 T N 3.134 117.805 114.554 0.194 0.000 2.900 39 T HA 0.517 4.868 4.350 0.003 0.000 0.295 39 T C -0.781 174.114 174.700 0.324 0.000 1.044 39 T CA -0.542 61.687 62.100 0.215 0.000 0.995 39 T CB 1.373 70.294 68.868 0.088 0.000 1.072 39 T HN 0.859 nan 8.240 nan 0.000 0.473 40 Y N 2.178 122.553 120.300 0.125 0.000 2.511 40 Y HA 0.388 4.940 4.550 0.002 0.000 0.332 40 Y C 0.744 176.643 175.900 -0.002 0.000 1.177 40 Y CA -0.012 58.015 58.100 -0.122 0.000 1.422 40 Y CB 0.566 38.962 38.460 -0.106 0.000 1.271 40 Y HN 0.546 nan 8.280 nan 0.000 0.550 41 V N 2.970 122.505 119.914 -0.631 0.000 2.735 41 V HA 0.123 4.245 4.120 0.003 0.000 0.234 41 V C 0.073 175.788 176.094 -0.631 0.000 1.121 41 V CA 0.479 62.515 62.300 -0.441 0.000 1.160 41 V CB 0.432 32.098 31.823 -0.261 0.000 0.908 41 V HN 0.810 nan 8.190 nan 0.000 0.495 42 c N -1.251 116.781 118.600 -0.947 0.000 3.312 42 c HA 0.652 5.223 4.570 0.003 0.000 0.332 42 c C 0.554 174.422 174.090 -0.370 0.000 1.340 42 c CA -0.701 55.312 56.329 -0.527 0.000 1.265 42 c CB 0.908 43.147 42.510 -0.451 0.000 1.563 42 c HN 0.596 nan 8.230 nan 0.000 0.471 43 G N 0.123 108.921 108.800 -0.003 0.000 2.580 43 G HA2 0.688 4.650 3.960 0.003 0.000 0.278 43 G HA3 0.688 4.650 3.960 0.003 0.000 0.278 43 G C -0.052 174.779 174.900 -0.115 0.000 1.212 43 G CA 0.454 45.554 45.100 -0.001 0.000 0.939 43 G HN 1.437 nan 8.290 nan 0.000 0.513 44 G N -1.865 106.775 108.800 -0.266 0.000 2.600 44 G HA2 0.543 4.505 3.960 0.003 0.000 0.293 44 G HA3 0.543 4.505 3.960 0.003 0.000 0.293 44 G C -1.356 173.499 174.900 -0.075 0.000 1.408 44 G CA -0.323 44.719 45.100 -0.097 0.000 0.782 44 G HN 0.856 nan 8.290 nan 0.000 0.482 45 S N -0.710 115.025 115.700 0.059 0.000 2.557 45 S HA 0.486 4.958 4.470 0.003 0.000 0.291 45 S C -0.884 173.799 174.600 0.140 0.000 1.116 45 S CA -0.482 57.827 58.200 0.180 0.000 0.992 45 S CB 1.747 65.070 63.200 0.205 0.000 1.028 45 S HN 0.724 nan 8.310 nan 0.000 0.484 46 L N 4.849 126.187 121.223 0.192 0.000 2.369 46 L HA 0.410 4.752 4.340 0.003 0.000 0.279 46 L C 0.630 177.572 176.870 0.120 0.000 1.108 46 L CA 0.311 55.232 54.840 0.135 0.000 0.852 46 L CB 0.023 42.169 42.059 0.145 0.000 1.169 46 L HN 0.816 nan 8.230 nan 0.000 0.452 47 I N 1.002 121.629 120.570 0.095 0.000 4.070 47 I HA 0.374 4.545 4.170 0.003 0.000 0.328 47 I C 0.414 176.573 176.117 0.070 0.000 1.298 47 I CA 0.210 61.544 61.300 0.057 0.000 1.173 47 I CB 0.077 38.097 38.000 0.033 0.000 1.051 47 I HN 0.593 nan 8.210 nan 0.000 0.409 48 S N -0.686 115.084 115.700 0.117 0.000 2.615 48 S HA 0.520 4.992 4.470 0.003 0.000 0.269 48 S C -2.527 172.127 174.600 0.091 0.000 1.161 48 S CA -0.853 57.417 58.200 0.118 0.000 0.817 48 S CB 1.306 64.607 63.200 0.169 0.000 1.131 48 S HN -0.243 nan 8.310 nan 0.000 0.467 49 P HA 0.047 nan 4.420 nan 0.000 0.217 49 P C 0.745 177.983 177.300 -0.104 0.000 1.148 49 P CA 1.191 64.289 63.100 -0.003 0.000 0.828 49 P CB -0.140 31.569 31.700 0.015 0.000 0.783 50 c N -4.560 113.975 118.600 -0.109 0.000 2.906 50 c HA 0.248 4.820 4.570 0.003 0.000 0.274 50 c C 0.257 173.994 174.090 -0.588 0.000 1.257 50 c CA -0.564 55.538 56.329 -0.379 0.000 1.695 50 c CB -1.580 40.661 42.510 -0.447 0.000 1.958 50 c HN 0.206 nan 8.230 nan 0.000 0.619 51 W N -0.205 121.018 121.300 -0.127 0.000 2.839 51 W HA 0.610 5.272 4.660 0.003 0.000 0.334 51 W C -0.860 175.599 176.519 -0.100 0.000 1.064 51 W CA -0.515 56.763 57.345 -0.112 0.000 1.236 51 W CB 1.083 30.493 29.460 -0.083 0.000 1.405 51 W HN -0.350 nan 8.180 nan 0.000 0.478 52 V N 5.195 125.193 119.914 0.140 0.000 2.513 52 V HA 0.470 4.592 4.120 0.003 0.000 0.299 52 V C -0.388 175.770 176.094 0.107 0.000 1.035 52 V CA -1.101 61.243 62.300 0.073 0.000 0.889 52 V CB 1.761 33.571 31.823 -0.020 0.000 0.988 52 V HN 0.514 nan 8.190 nan 0.000 0.440 53 I N 3.340 123.965 120.570 0.090 0.000 2.460 53 I HA 0.709 4.881 4.170 0.003 0.000 0.298 53 I C 0.189 176.347 176.117 0.068 0.000 0.989 53 I CA 0.590 61.943 61.300 0.088 0.000 1.173 53 I CB 1.878 39.930 38.000 0.086 0.000 1.338 53 I HN 0.788 nan 8.210 nan 0.000 0.456 54 S N 4.357 120.099 115.700 0.069 0.000 3.070 54 S HA 0.839 5.311 4.470 0.003 0.000 0.320 54 S C -1.489 173.134 174.600 0.038 0.000 1.215 54 S CA -0.187 58.059 58.200 0.076 0.000 0.956 54 S CB 1.207 64.511 63.200 0.173 0.000 1.337 54 S HN 0.774 nan 8.310 nan 0.000 0.639 55 A N 0.722 123.545 122.820 0.005 0.000 2.330 55 A HA 0.624 4.946 4.320 0.003 0.000 0.327 55 A C 0.743 178.258 177.584 -0.114 0.000 1.155 55 A CA -0.203 51.772 52.037 -0.102 0.000 0.803 55 A CB 0.894 19.767 19.000 -0.211 0.000 1.208 55 A HN 0.702 nan 8.150 nan 0.000 0.477 56 T N 0.958 115.422 114.554 -0.150 0.000 2.833 56 T HA -0.143 4.209 4.350 0.003 0.000 0.269 56 T C 1.700 176.136 174.700 -0.440 0.000 1.054 56 T CA 1.993 63.945 62.100 -0.247 0.000 1.135 56 T CB -0.476 68.128 68.868 -0.440 0.000 0.869 56 T HN 0.877 nan 8.240 nan 0.000 0.466 57 H N -0.462 118.329 119.070 -0.465 0.000 2.491 57 H HA -0.009 4.548 4.556 0.002 0.000 0.290 57 H C 1.920 177.039 175.328 -0.348 0.000 1.050 57 H CA 1.034 56.796 56.048 -0.476 0.000 1.309 57 H CB -0.965 28.455 29.762 -0.570 0.000 1.392 57 H HN 0.370 nan 8.280 nan 0.000 0.554 58 c N 0.636 118.721 118.600 -0.859 0.000 2.432 58 c HA 0.088 4.659 4.570 0.003 0.000 0.282 58 c C 0.712 174.247 174.090 -0.926 0.000 1.388 58 c CA 0.124 55.878 56.329 -0.958 0.000 1.777 58 c CB -1.310 40.377 42.510 -1.371 0.000 1.882 58 c HN 0.320 nan 8.230 nan 0.000 0.520 59 F N 0.212 120.029 119.950 -0.222 0.000 2.639 59 F HA 0.564 5.092 4.527 0.001 0.000 0.339 59 F C -1.611 174.144 175.800 -0.076 0.000 1.071 59 F CA -1.576 56.341 58.000 -0.139 0.000 0.994 59 F CB 0.187 39.027 39.000 -0.267 0.000 1.341 59 F HN -0.191 nan 8.300 nan 0.000 0.498 60 P HA 0.210 nan 4.420 nan 0.000 0.433 60 P C -0.326 177.079 177.300 0.175 0.000 1.269 60 P CA -0.194 63.013 63.100 0.178 0.000 1.705 60 P CB 1.032 32.792 31.700 0.099 0.000 1.592 61 K N 0.984 121.499 120.400 0.192 0.000 2.679 61 K HA 0.084 4.406 4.320 0.003 0.000 0.280 61 K C 0.831 177.562 176.600 0.219 0.000 1.040 61 K CA -0.201 56.171 56.287 0.142 0.000 1.002 61 K CB 0.242 32.791 32.500 0.082 0.000 1.276 61 K HN -0.235 nan 8.250 nan 0.000 0.492 62 E N -0.018 120.235 120.200 0.089 0.000 3.232 62 E HA -0.329 4.023 4.350 0.003 0.000 0.259 62 E C 0.744 177.343 176.600 -0.002 0.000 0.862 62 E CA 1.844 58.268 56.400 0.041 0.000 0.758 62 E CB -0.829 28.880 29.700 0.015 0.000 1.388 62 E HN 0.557 nan 8.360 nan 0.000 0.461 63 D N -0.866 119.494 120.400 -0.067 0.000 2.347 63 D HA -0.024 4.617 4.640 0.003 0.000 0.215 63 D C 0.499 176.556 176.300 -0.405 0.000 0.976 63 D CA 0.781 54.600 54.000 -0.301 0.000 0.884 63 D CB -0.052 40.442 40.800 -0.510 0.000 0.915 63 D HN 0.310 nan 8.370 nan 0.000 0.526 64 Y N -0.214 120.126 120.300 0.068 0.000 2.457 64 Y HA 0.501 5.055 4.550 0.007 0.000 0.333 64 Y C 0.469 176.418 175.900 0.081 0.000 1.119 64 Y CA -0.854 57.307 58.100 0.101 0.000 1.143 64 Y CB 1.777 40.305 38.460 0.113 0.000 1.230 64 Y HN -0.344 nan 8.280 nan 0.000 0.469 65 I N 2.551 123.299 120.570 0.297 0.000 2.533 65 I HA 0.465 4.636 4.170 0.003 0.000 0.290 65 I C -1.305 174.964 176.117 0.254 0.000 1.056 65 I CA -1.070 60.332 61.300 0.170 0.000 1.057 65 I CB 1.973 40.026 38.000 0.088 0.000 1.240 65 I HN 0.196 nan 8.210 nan 0.000 0.423 66 V N 6.066 126.060 119.914 0.133 0.000 2.448 66 V HA 0.413 4.535 4.120 0.003 0.000 0.295 66 V C -0.996 175.197 176.094 0.165 0.000 1.025 66 V CA -0.613 61.819 62.300 0.219 0.000 0.859 66 V CB 1.590 33.502 31.823 0.149 0.000 0.988 66 V HN 0.432 nan 8.190 nan 0.000 0.431 67 Y N 4.555 125.081 120.300 0.378 0.000 2.387 67 Y HA 0.705 5.256 4.550 0.002 0.000 0.336 67 Y C 0.071 176.172 175.900 0.335 0.000 1.067 67 Y CA -0.653 57.656 58.100 0.348 0.000 1.114 67 Y CB 1.719 40.371 38.460 0.320 0.000 1.208 67 Y HN 0.407 nan 8.280 nan 0.000 0.458 68 L N 1.192 122.717 121.223 0.503 0.000 2.333 68 L HA 0.631 4.972 4.340 0.003 0.000 0.269 68 L C 0.719 177.784 176.870 0.326 0.000 1.010 68 L CA -0.895 54.170 54.840 0.376 0.000 0.818 68 L CB 1.964 44.240 42.059 0.363 0.000 1.306 68 L HN 0.917 nan 8.230 nan 0.000 0.430 69 G N 1.342 110.295 108.800 0.256 0.000 2.176 69 G HA2 -0.284 3.678 3.960 0.003 0.000 0.252 69 G HA3 -0.284 3.678 3.960 0.003 0.000 0.252 69 G C 0.065 175.084 174.900 0.198 0.000 1.024 69 G CA 0.166 45.381 45.100 0.192 0.000 0.755 69 G HN 0.606 nan 8.290 nan 0.000 0.507 70 R N -0.198 120.463 120.500 0.269 0.000 2.338 70 R HA 0.621 4.963 4.340 0.003 0.000 0.317 70 R C 1.060 177.548 176.300 0.314 0.000 0.968 70 R CA -0.052 56.206 56.100 0.265 0.000 0.849 70 R CB 0.874 31.352 30.300 0.296 0.000 1.128 70 R HN 0.068 nan 8.270 nan 0.000 0.448 71 S N 2.760 118.598 115.700 0.229 0.000 2.502 71 S HA 0.242 4.713 4.470 0.003 0.000 0.215 71 S C 0.134 174.945 174.600 0.353 0.000 1.009 71 S CA 0.047 58.371 58.200 0.206 0.000 0.908 71 S CB 0.342 63.594 63.200 0.086 0.000 0.801 71 S HN 0.518 nan 8.310 nan 0.000 0.505 72 R N 0.402 121.082 120.500 0.301 0.000 2.740 72 R HA 0.423 4.764 4.340 0.003 0.000 0.282 72 R C 0.380 176.610 176.300 -0.116 0.000 0.969 72 R CA -0.548 55.654 56.100 0.170 0.000 0.918 72 R CB 1.271 31.598 30.300 0.044 0.000 1.175 72 R HN 0.075 nan 8.270 nan 0.000 0.464 73 L N 1.253 122.253 121.223 -0.372 0.000 2.044 73 L HA -0.014 4.328 4.340 0.003 0.000 0.205 73 L C 0.317 177.040 176.870 -0.244 0.000 1.075 73 L CA 1.423 55.861 54.840 -0.671 0.000 0.747 73 L CB 0.160 41.847 42.059 -0.620 0.000 0.903 73 L HN 0.631 nan 8.230 nan 0.000 0.435 74 N N -0.805 117.796 118.700 -0.166 0.000 2.299 74 N HA 0.156 4.897 4.740 0.003 0.000 0.246 74 N C -0.851 174.584 175.510 -0.126 0.000 1.254 74 N CA 0.061 53.033 53.050 -0.129 0.000 0.879 74 N CB 1.385 39.824 38.487 -0.081 0.000 1.214 74 N HN -0.005 nan 8.380 nan 0.000 0.510 75 S N 0.314 115.936 115.700 -0.131 0.000 2.549 75 S HA 0.401 4.872 4.470 0.003 0.000 0.280 75 S C -0.457 174.073 174.600 -0.118 0.000 1.109 75 S CA -0.821 57.317 58.200 -0.103 0.000 0.905 75 S CB 2.008 65.170 63.200 -0.063 0.000 1.081 75 S HN 0.085 nan 8.310 nan 0.000 0.477 76 N N 1.588 120.229 118.700 -0.098 0.000 2.530 76 N HA 0.304 5.046 4.740 0.003 0.000 0.273 76 N C -0.582 174.908 175.510 -0.033 0.000 1.173 76 N CA 0.238 53.238 53.050 -0.083 0.000 0.967 76 N CB 0.881 39.334 38.487 -0.055 0.000 1.109 76 N HN 0.432 nan 8.380 nan 0.000 0.453 77 T N 1.228 115.780 114.554 -0.004 0.000 2.824 77 T HA 0.141 4.493 4.350 0.003 0.000 0.280 77 T C 0.312 175.030 174.700 0.031 0.000 0.995 77 T CA -0.540 61.575 62.100 0.025 0.000 1.009 77 T CB 1.466 70.369 68.868 0.058 0.000 0.955 77 T HN 0.340 nan 8.240 nan 0.000 0.452 78 Q N 1.201 121.016 119.800 0.025 0.000 2.300 78 Q HA 0.338 4.679 4.340 0.003 0.000 0.280 78 Q C 1.214 177.237 176.000 0.038 0.000 1.033 78 Q CA 1.350 57.168 55.803 0.025 0.000 0.903 78 Q CB -0.083 28.666 28.738 0.017 0.000 1.195 78 Q HN 1.067 nan 8.270 nan 0.000 0.386 79 G N 2.527 111.351 108.800 0.040 0.000 2.175 79 G HA2 -0.300 3.662 3.960 0.003 0.000 0.244 79 G HA3 -0.300 3.662 3.960 0.003 0.000 0.244 79 G C -0.112 174.832 174.900 0.073 0.000 0.982 79 G CA 0.303 45.433 45.100 0.050 0.000 0.641 79 G HN 0.782 nan 8.290 nan 0.000 0.527 80 E N 0.180 120.433 120.200 0.088 0.000 2.409 80 E HA 0.585 4.937 4.350 0.003 0.000 0.257 80 E C 0.279 176.949 176.600 0.117 0.000 1.150 80 E CA -0.269 56.215 56.400 0.142 0.000 0.942 80 E CB 0.559 30.363 29.700 0.174 0.000 0.979 80 E HN 0.377 nan 8.360 nan 0.000 0.447 81 M N 1.250 120.939 119.600 0.147 0.000 2.464 81 M HA 0.319 4.801 4.480 0.003 0.000 0.308 81 M C -0.656 175.522 176.300 -0.203 0.000 1.127 81 M CA -0.798 54.462 55.300 -0.066 0.000 0.913 81 M CB 2.502 35.077 32.600 -0.042 0.000 1.689 81 M HN 0.501 nan 8.290 nan 0.000 0.445 82 K N 2.604 122.664 120.400 -0.567 0.000 2.292 82 K HA 0.727 5.049 4.320 0.003 0.000 0.257 82 K C -2.008 174.086 176.600 -0.844 0.000 0.940 82 K CA -0.275 55.603 56.287 -0.682 0.000 0.811 82 K CB 1.236 33.431 32.500 -0.507 0.000 1.120 82 K HN 0.511 nan 8.250 nan 0.000 0.428 83 F N 1.413 121.202 119.950 -0.268 0.000 2.588 83 F HA 0.356 4.884 4.527 0.002 0.000 0.314 83 F C 0.277 175.994 175.800 -0.139 0.000 1.069 83 F CA -1.013 56.892 58.000 -0.158 0.000 0.931 83 F CB 1.670 40.599 39.000 -0.117 0.000 1.260 83 F HN 0.360 nan 8.300 nan 0.000 0.465 84 E N 0.692 120.950 120.200 0.097 0.000 2.280 84 E HA 0.439 4.791 4.350 0.003 0.000 0.261 84 E C -0.887 175.736 176.600 0.039 0.000 1.088 84 E CA -0.630 55.799 56.400 0.048 0.000 0.915 84 E CB 1.908 31.616 29.700 0.014 0.000 1.141 84 E HN 0.236 nan 8.360 nan 0.000 0.433 85 V N 1.889 121.816 119.914 0.022 0.000 2.318 85 V HA 0.051 4.172 4.120 0.003 0.000 0.271 85 V C 1.448 177.506 176.094 -0.059 0.000 1.030 85 V CA -0.125 62.151 62.300 -0.040 0.000 0.844 85 V CB 1.010 32.816 31.823 -0.030 0.000 1.015 85 V HN 0.702 nan 8.190 nan 0.000 0.460 86 E N 4.295 124.425 120.200 -0.117 0.000 2.107 86 E HA -0.043 4.309 4.350 0.003 0.000 0.191 86 E C 0.106 176.642 176.600 -0.106 0.000 0.982 86 E CA 0.819 57.151 56.400 -0.114 0.000 0.809 86 E CB 0.341 29.942 29.700 -0.165 0.000 0.756 86 E HN 0.844 nan 8.360 nan 0.000 0.459 87 N N -0.375 118.240 118.700 -0.143 0.000 2.324 87 N HA 0.285 5.026 4.740 0.003 0.000 0.285 87 N C -2.062 173.388 175.510 -0.099 0.000 1.076 87 N CA -0.585 52.416 53.050 -0.083 0.000 0.864 87 N CB 2.163 40.630 38.487 -0.032 0.000 1.632 87 N HN -0.069 nan 8.380 nan 0.000 0.478 88 L N 2.861 124.028 121.223 -0.093 0.000 2.318 88 L HA 0.619 4.961 4.340 0.003 0.000 0.277 88 L C -1.573 175.237 176.870 -0.099 0.000 1.008 88 L CA -0.431 54.296 54.840 -0.189 0.000 0.846 88 L CB 0.485 42.380 42.059 -0.273 0.000 1.220 88 L HN 0.580 nan 8.230 nan 0.000 0.423 89 I N 6.257 126.795 120.570 -0.053 0.000 2.330 89 I HA 0.360 4.532 4.170 0.003 0.000 0.289 89 I C -0.510 175.650 176.117 0.071 0.000 1.001 89 I CA -0.367 60.951 61.300 0.030 0.000 1.193 89 I CB 1.092 39.116 38.000 0.041 0.000 1.345 89 I HN 0.451 nan 8.210 nan 0.000 0.461 90 L N 5.066 126.337 121.223 0.081 0.000 2.334 90 L HA 0.444 4.786 4.340 0.003 0.000 0.272 90 L C -0.085 176.896 176.870 0.184 0.000 1.020 90 L CA -0.981 53.912 54.840 0.088 0.000 0.812 90 L CB 1.401 43.463 42.059 0.004 0.000 1.264 90 L HN 0.516 nan 8.230 nan 0.000 0.439 91 H N 1.041 120.112 119.070 0.003 0.000 2.767 91 H HA 0.065 4.623 4.556 0.002 0.000 0.316 91 H C 0.626 176.001 175.328 0.079 0.000 1.059 91 H CA 0.178 56.184 56.048 -0.070 0.000 1.461 91 H CB 0.934 30.414 29.762 -0.469 0.000 1.475 91 H HN 0.444 nan 8.280 nan 0.000 0.531 92 K N 2.718 123.194 120.400 0.127 0.000 2.280 92 K HA -0.096 4.226 4.320 0.003 0.000 0.202 92 K C 0.150 176.925 176.600 0.291 0.000 1.047 92 K CA 1.130 57.538 56.287 0.202 0.000 0.942 92 K CB 0.346 32.936 32.500 0.149 0.000 0.739 92 K HN 0.697 nan 8.250 nan 0.000 0.457 93 D N -0.276 120.430 120.400 0.510 0.000 2.388 93 D HA -0.050 4.592 4.640 0.003 0.000 0.221 93 D C -0.277 176.145 176.300 0.204 0.000 1.133 93 D CA -0.171 54.021 54.000 0.319 0.000 0.831 93 D CB -0.150 40.824 40.800 0.290 0.000 0.962 93 D HN 0.105 nan 8.370 nan 0.000 0.502 94 Y N 3.003 123.372 120.300 0.115 0.000 2.811 94 Y HA 0.012 4.564 4.550 0.003 0.000 0.334 94 Y C 0.428 176.348 175.900 0.034 0.000 1.247 94 Y CA -0.190 57.933 58.100 0.037 0.000 1.526 94 Y CB 0.372 38.854 38.460 0.036 0.000 1.284 94 Y HN -0.119 nan 8.280 nan 0.000 0.586 95 S N 4.075 119.324 115.700 -0.752 0.000 2.588 95 S HA 0.948 5.420 4.470 0.003 0.000 0.275 95 S C -1.098 173.038 174.600 -0.773 0.000 1.130 95 S CA -0.619 57.184 58.200 -0.661 0.000 0.855 95 S CB 1.550 64.520 63.200 -0.384 0.000 1.116 95 S HN 1.119 nan 8.310 nan 0.000 0.472 96 A N 1.091 123.638 122.820 -0.454 0.000 2.386 96 A HA 0.775 5.097 4.320 0.003 0.000 0.308 96 A C 0.581 178.012 177.584 -0.255 0.000 1.128 96 A CA -1.036 50.861 52.037 -0.232 0.000 0.789 96 A CB 0.887 19.888 19.000 0.001 0.000 1.325 96 A HN 1.014 nan 8.150 nan 0.000 0.437 97 L N 0.630 121.548 121.223 -0.509 0.000 2.349 97 L HA -0.089 4.253 4.340 0.003 0.000 0.220 97 L C 1.727 177.785 176.870 -1.354 0.000 1.130 97 L CA 1.133 55.547 54.840 -0.711 0.000 0.791 97 L CB -0.192 41.622 42.059 -0.408 0.000 0.918 97 L HN 0.817 nan 8.230 nan 0.000 0.444 98 A N 0.276 122.212 122.820 -1.474 0.000 2.906 98 A HA 0.071 4.393 4.320 0.003 0.000 0.289 98 A C -0.349 176.629 177.584 -1.009 0.000 1.675 98 A CA -0.339 50.438 52.037 -2.101 0.000 1.372 98 A CB -0.760 17.322 19.000 -1.531 0.000 1.091 98 A HN 0.273 nan 8.150 nan 0.000 0.579 99 H N 2.001 120.652 119.070 -0.699 0.000 2.929 99 H HA 0.091 4.649 4.556 0.003 0.000 0.317 99 H C 0.159 175.490 175.328 0.005 0.000 1.031 99 H CA 0.621 56.522 56.048 -0.244 0.000 1.466 99 H CB 0.196 29.968 29.762 0.016 0.000 1.482 99 H HN 0.649 nan 8.280 nan 0.000 0.561 100 H N 2.775 121.755 119.070 -0.150 0.000 2.481 100 H HA 0.037 4.595 4.556 0.003 0.000 0.339 100 H C 0.457 175.749 175.328 -0.059 0.000 1.131 100 H CA -0.808 55.196 56.048 -0.074 0.000 1.301 100 H CB 0.890 30.585 29.762 -0.110 0.000 1.476 100 H HN 0.652 nan 8.280 nan 0.000 0.529 101 N N 2.118 120.850 118.700 0.053 0.000 2.738 101 N HA -0.196 4.546 4.740 0.003 0.000 0.249 101 N C -0.835 174.560 175.510 -0.191 0.000 1.047 101 N CA 0.658 53.596 53.050 -0.187 0.000 0.707 101 N CB -0.997 37.217 38.487 -0.456 0.000 0.937 101 N HN 0.639 nan 8.380 nan 0.000 0.545 102 D N 1.169 121.528 120.400 -0.068 0.000 2.517 102 D HA 0.490 5.131 4.640 0.003 0.000 0.220 102 D C -0.047 176.144 176.300 -0.182 0.000 1.158 102 D CA -0.018 54.018 54.000 0.060 0.000 0.992 102 D CB -0.089 40.871 40.800 0.267 0.000 1.058 102 D HN 0.462 nan 8.370 nan 0.000 0.516 103 I N 1.210 121.595 120.570 -0.307 0.000 2.775 103 I HA 0.661 4.833 4.170 0.003 0.000 0.295 103 I C -1.862 174.113 176.117 -0.237 0.000 1.287 103 I CA -0.550 60.523 61.300 -0.377 0.000 1.029 103 I CB 1.701 39.231 38.000 -0.783 0.000 1.282 103 I HN 0.302 nan 8.210 nan 0.000 0.426 104 A N 7.097 129.907 122.820 -0.016 0.000 2.572 104 A HA 0.846 5.167 4.320 0.003 0.000 0.295 104 A C -2.162 175.520 177.584 0.162 0.000 1.072 104 A CA -0.527 51.579 52.037 0.114 0.000 0.691 104 A CB 1.843 20.853 19.000 0.017 0.000 1.291 104 A HN 0.611 nan 8.150 nan 0.000 0.404 105 L N 0.952 122.265 121.223 0.149 0.000 2.365 105 L HA 0.621 4.963 4.340 0.003 0.000 0.273 105 L C -1.472 175.443 176.870 0.076 0.000 1.000 105 L CA -0.712 54.211 54.840 0.139 0.000 0.819 105 L CB 1.931 44.043 42.059 0.089 0.000 1.284 105 L HN 0.577 nan 8.230 nan 0.000 0.418 106 L N 3.678 124.944 121.223 0.072 0.000 2.343 106 L HA 0.417 4.758 4.340 0.003 0.000 0.278 106 L C -0.171 176.607 176.870 -0.153 0.000 0.996 106 L CA -0.189 54.584 54.840 -0.112 0.000 0.831 106 L CB 1.609 43.528 42.059 -0.232 0.000 1.232 106 L HN 0.391 nan 8.230 nan 0.000 0.413 107 K N 4.766 124.910 120.400 -0.427 0.000 2.258 107 K HA 0.589 4.911 4.320 0.003 0.000 0.284 107 K C -0.514 175.752 176.600 -0.555 0.000 1.051 107 K CA -0.409 55.285 56.287 -0.988 0.000 0.923 107 K CB 0.619 32.336 32.500 -1.306 0.000 1.046 107 K HN 0.654 nan 8.250 nan 0.000 0.474 108 I N 0.959 121.204 120.570 -0.541 0.000 2.525 108 I HA 0.628 4.799 4.170 0.003 0.000 0.301 108 I C -0.557 175.410 176.117 -0.250 0.000 0.992 108 I CA -0.988 60.093 61.300 -0.366 0.000 1.162 108 I CB 1.807 39.480 38.000 -0.545 0.000 1.332 108 I HN 0.627 nan 8.210 nan 0.000 0.458 109 R N 3.750 124.244 120.500 -0.009 0.000 2.680 109 R HA 0.502 4.844 4.340 0.003 0.000 0.269 109 R C -0.759 175.669 176.300 0.214 0.000 1.026 109 R CA -0.777 55.379 56.100 0.094 0.000 0.889 109 R CB 1.802 32.085 30.300 -0.028 0.000 1.241 109 R HN 0.835 nan 8.270 nan 0.000 0.463 110 R N 0.573 121.099 120.500 0.042 0.000 2.241 110 R HA -0.257 4.085 4.340 0.003 0.000 0.315 110 R C -0.167 176.223 176.300 0.149 0.000 0.981 110 R CA 1.080 57.220 56.100 0.067 0.000 1.025 110 R CB -0.324 30.010 30.300 0.057 0.000 0.771 110 R HN 0.586 nan 8.270 nan 0.000 0.428 111 c N 0.342 119.003 118.600 0.101 0.000 2.596 111 c HA 0.575 5.146 4.570 0.003 0.000 0.372 111 c C 0.911 175.111 174.090 0.184 0.000 1.881 111 c CA -0.305 56.058 56.329 0.057 0.000 1.902 111 c CB 0.635 43.106 42.510 -0.064 0.000 1.922 111 c HN 0.849 nan 8.230 nan 0.000 0.495 112 A N 0.320 123.138 122.820 -0.002 0.000 2.462 112 A HA 0.386 4.707 4.320 0.003 0.000 0.243 112 A C -0.391 177.273 177.584 0.134 0.000 1.076 112 A CA 0.229 52.340 52.037 0.124 0.000 0.773 112 A CB -0.055 18.930 19.000 -0.025 0.000 1.010 112 A HN 0.831 nan 8.150 nan 0.000 0.493 113 Q N 2.011 121.912 119.800 0.168 0.000 2.333 113 Q HA 0.395 4.736 4.340 0.003 0.000 0.268 113 Q C -2.585 173.480 176.000 0.107 0.000 1.007 113 Q CA -1.837 54.033 55.803 0.113 0.000 0.810 113 Q CB 1.578 30.375 28.738 0.098 0.000 1.264 113 Q HN 0.502 nan 8.270 nan 0.000 0.452 114 P HA 0.033 nan 4.420 nan 0.000 0.268 114 P C -0.739 176.609 177.300 0.080 0.000 1.205 114 P CA 0.138 63.291 63.100 0.089 0.000 0.771 114 P CB 0.964 32.711 31.700 0.080 0.000 0.858 115 S N 1.128 116.877 115.700 0.082 0.000 2.757 115 S HA 0.399 4.870 4.470 0.003 0.000 0.285 115 S C 0.852 175.491 174.600 0.064 0.000 1.196 115 S CA -0.925 57.315 58.200 0.068 0.000 0.856 115 S CB 1.147 64.388 63.200 0.068 0.000 1.212 115 S HN 0.253 nan 8.310 nan 0.000 0.516 116 R N 0.304 120.835 120.500 0.051 0.000 2.159 116 R HA -0.049 4.293 4.340 0.003 0.000 0.237 116 R C 1.660 177.983 176.300 0.039 0.000 1.131 116 R CA 2.108 58.233 56.100 0.042 0.000 0.982 116 R CB -0.593 29.727 30.300 0.032 0.000 0.868 116 R HN 0.862 nan 8.270 nan 0.000 0.453 117 T N -3.206 111.378 114.554 0.050 0.000 3.054 117 T HA 0.322 4.673 4.350 0.003 0.000 0.255 117 T C 0.598 175.341 174.700 0.071 0.000 1.035 117 T CA -0.252 61.877 62.100 0.048 0.000 0.941 117 T CB 0.346 69.249 68.868 0.058 0.000 1.026 117 T HN -0.027 nan 8.240 nan 0.000 0.533 118 I N 1.923 122.548 120.570 0.092 0.000 2.497 118 I HA 0.464 4.635 4.170 0.003 0.000 0.284 118 I C -1.082 175.116 176.117 0.136 0.000 1.060 118 I CA -0.710 60.665 61.300 0.125 0.000 1.071 118 I CB 1.770 39.859 38.000 0.148 0.000 1.216 118 I HN 0.034 nan 8.210 nan 0.000 0.442 119 Q N 3.205 123.113 119.800 0.180 0.000 2.501 119 Q HA 0.486 4.828 4.340 0.003 0.000 0.288 119 Q C -0.517 175.660 176.000 0.295 0.000 1.051 119 Q CA -0.757 55.178 55.803 0.221 0.000 0.788 119 Q CB 2.882 31.771 28.738 0.253 0.000 1.469 119 Q HN 0.729 nan 8.270 nan 0.000 0.416 120 T N -1.907 112.782 114.554 0.224 0.000 2.899 120 T HA 0.667 5.019 4.350 0.003 0.000 0.284 120 T C 0.060 174.823 174.700 0.105 0.000 1.004 120 T CA -0.604 61.603 62.100 0.179 0.000 1.043 120 T CB 0.808 69.728 68.868 0.086 0.000 1.013 120 T HN 0.437 nan 8.240 nan 0.000 0.518 121 I N 1.526 122.037 120.570 -0.098 0.000 2.377 121 I HA 0.621 4.793 4.170 0.003 0.000 0.293 121 I C 0.313 176.269 176.117 -0.269 0.000 0.987 121 I CA -0.809 60.206 61.300 -0.475 0.000 1.185 121 I CB 0.997 38.329 38.000 -1.113 0.000 1.341 121 I HN 1.031 nan 8.210 nan 0.000 0.455 122 A N 7.522 130.193 122.820 -0.249 0.000 2.462 122 A HA 0.437 4.759 4.320 0.003 0.000 0.243 122 A C -0.249 177.250 177.584 -0.143 0.000 1.076 122 A CA -0.191 51.756 52.037 -0.149 0.000 0.773 122 A CB -0.083 18.844 19.000 -0.121 0.000 1.010 122 A HN 0.770 nan 8.150 nan 0.000 0.493 123 L N 3.353 124.523 121.223 -0.088 0.000 2.399 123 L HA 0.366 4.707 4.340 0.003 0.000 0.266 123 L C -1.560 175.276 176.870 -0.056 0.000 1.114 123 L CA -1.786 53.016 54.840 -0.064 0.000 0.804 123 L CB 0.746 42.784 42.059 -0.035 0.000 1.146 123 L HN 0.578 nan 8.230 nan 0.000 0.451 124 P HA 0.124 nan 4.420 nan 0.000 0.274 124 P C -0.760 176.523 177.300 -0.029 0.000 1.246 124 P CA -0.472 62.606 63.100 -0.038 0.000 0.795 124 P CB 0.786 32.468 31.700 -0.029 0.000 1.006 125 S N 0.713 116.398 115.700 -0.024 0.000 2.593 125 S HA 0.235 4.707 4.470 0.003 0.000 0.269 125 S C 0.837 175.425 174.600 -0.019 0.000 1.334 125 S CA -0.608 57.583 58.200 -0.014 0.000 1.015 125 S CB -0.107 63.090 63.200 -0.005 0.000 0.912 125 S HN 0.517 nan 8.310 nan 0.000 0.541 126 M N 1.648 121.240 119.600 -0.014 0.000 2.251 126 M HA 0.166 4.648 4.480 0.003 0.000 0.343 126 M C -0.803 175.508 176.300 0.019 0.000 1.245 126 M CA 0.298 55.561 55.300 -0.062 0.000 1.061 126 M CB -0.853 31.771 32.600 0.041 0.000 1.723 126 M HN 0.748 nan 8.290 nan 0.000 0.449 127 Y N -0.455 119.804 120.300 -0.068 0.000 3.721 127 Y HA -0.263 4.289 4.550 0.003 0.000 0.218 127 Y C -0.124 175.773 175.900 -0.005 0.000 1.188 127 Y CA 1.138 59.194 58.100 -0.073 0.000 1.607 127 Y CB -2.223 36.139 38.460 -0.163 0.000 1.496 127 Y HN 0.927 nan 8.280 nan 0.000 0.626 128 N N 1.871 120.610 118.700 0.066 0.000 2.626 128 N HA 0.253 4.995 4.740 0.003 0.000 0.242 128 N C -1.423 174.086 175.510 -0.003 0.000 1.005 128 N CA -0.446 52.622 53.050 0.030 0.000 0.905 128 N CB 0.677 39.170 38.487 0.010 0.000 1.128 128 N HN 0.146 nan 8.380 nan 0.000 0.512 129 D N 2.071 122.456 120.400 -0.024 0.000 2.419 129 D HA 0.452 5.094 4.640 0.003 0.000 0.234 129 D C -2.276 173.923 176.300 -0.169 0.000 1.014 129 D CA -1.147 52.801 54.000 -0.087 0.000 0.919 129 D CB 1.553 42.303 40.800 -0.083 0.000 1.366 129 D HN 0.320 nan 8.370 nan 0.000 0.490 130 P HA 0.088 nan 4.420 nan 0.000 0.270 130 P C -0.215 176.856 177.300 -0.381 0.000 1.223 130 P CA -0.248 62.722 63.100 -0.216 0.000 0.785 130 P CB 0.693 32.291 31.700 -0.169 0.000 0.923 131 Q N 0.694 120.319 119.800 -0.292 0.000 2.432 131 Q HA 0.144 4.486 4.340 0.003 0.000 0.264 131 Q C -0.519 175.275 176.000 -0.343 0.000 1.035 131 Q CA -0.108 55.500 55.803 -0.325 0.000 0.908 131 Q CB 0.102 28.763 28.738 -0.128 0.000 1.280 131 Q HN 0.275 nan 8.270 nan 0.000 0.455 132 F N 0.530 120.477 119.950 -0.005 0.000 2.506 132 F HA 0.210 4.739 4.527 0.003 0.000 0.351 132 F C 1.653 177.440 175.800 -0.022 0.000 1.136 132 F CA 1.217 59.209 58.000 -0.013 0.000 1.298 132 F CB 0.704 39.701 39.000 -0.005 0.000 1.145 132 F HN 0.858 nan 8.300 nan 0.000 0.593 133 G N 0.923 109.818 108.800 0.158 0.000 2.217 133 G HA2 -0.274 3.688 3.960 0.003 0.000 0.246 133 G HA3 -0.274 3.688 3.960 0.003 0.000 0.246 133 G C 0.289 175.194 174.900 0.008 0.000 0.990 133 G CA 0.004 45.137 45.100 0.056 0.000 0.627 133 G HN 0.700 nan 8.290 nan 0.000 0.522 134 T N 2.346 116.892 114.554 -0.013 0.000 2.916 134 T HA 0.466 4.818 4.350 0.003 0.000 0.303 134 T C 0.715 175.391 174.700 -0.041 0.000 1.025 134 T CA 0.765 62.840 62.100 -0.042 0.000 1.142 134 T CB 1.185 70.007 68.868 -0.078 0.000 0.947 134 T HN 0.370 nan 8.240 nan 0.000 0.544 135 S N 1.991 117.665 115.700 -0.043 0.000 2.545 135 S HA 0.433 4.905 4.470 0.003 0.000 0.275 135 S C 0.041 174.609 174.600 -0.053 0.000 1.299 135 S CA -0.833 57.338 58.200 -0.048 0.000 1.048 135 S CB 0.189 63.364 63.200 -0.041 0.000 0.938 135 S HN 0.779 nan 8.310 nan 0.000 0.496 136 c N 2.045 120.606 118.600 -0.065 0.000 3.044 136 c HA 0.589 5.161 4.570 0.003 0.000 0.315 136 c C -0.206 173.849 174.090 -0.059 0.000 1.320 136 c CA -1.066 55.222 56.329 -0.069 0.000 1.582 136 c CB 1.479 43.924 42.510 -0.108 0.000 2.039 136 c HN 0.867 nan 8.230 nan 0.000 0.466 137 E N 1.056 121.237 120.200 -0.032 0.000 2.202 137 E HA 0.765 5.117 4.350 0.003 0.000 0.272 137 E C -1.022 175.574 176.600 -0.006 0.000 0.951 137 E CA -0.404 55.988 56.400 -0.014 0.000 0.813 137 E CB 1.600 31.312 29.700 0.021 0.000 1.151 137 E HN 0.641 nan 8.360 nan 0.000 0.398 138 I N -1.908 118.658 120.570 -0.006 0.000 2.689 138 I HA 0.664 4.836 4.170 0.003 0.000 0.299 138 I C -0.763 175.346 176.117 -0.013 0.000 1.059 138 I CA -0.724 60.597 61.300 0.034 0.000 1.055 138 I CB 2.457 40.508 38.000 0.084 0.000 1.243 138 I HN 0.257 nan 8.210 nan 0.000 0.425 139 T N 2.760 117.307 114.554 -0.011 0.000 2.916 139 T HA 0.838 5.190 4.350 0.003 0.000 0.298 139 T C -0.256 174.284 174.700 -0.268 0.000 1.031 139 T CA -0.692 61.285 62.100 -0.206 0.000 0.993 139 T CB 1.853 70.556 68.868 -0.275 0.000 1.045 139 T HN 1.238 nan 8.240 nan 0.000 0.454 140 G N 0.450 108.970 108.800 -0.468 0.000 2.441 140 G HA2 0.488 4.450 3.960 0.003 0.000 0.294 140 G HA3 0.488 4.450 3.960 0.003 0.000 0.294 140 G C -1.251 173.363 174.900 -0.476 0.000 1.393 140 G CA -0.694 44.163 45.100 -0.404 0.000 0.796 140 G HN 0.491 nan 8.290 nan 0.000 0.494 141 F N 1.529 121.384 119.950 -0.158 0.000 2.639 141 F HA 0.388 4.917 4.527 0.004 0.000 0.300 141 F C 1.770 177.339 175.800 -0.385 0.000 1.109 141 F CA -0.063 57.775 58.000 -0.270 0.000 1.335 141 F CB 0.548 39.254 39.000 -0.490 0.000 1.014 141 F HN 0.602 nan 8.300 nan 0.000 0.537 142 G N 0.353 109.045 108.800 -0.180 0.000 2.684 142 G HA2 0.116 4.078 3.960 0.003 0.000 0.255 142 G HA3 0.116 4.078 3.960 0.003 0.000 0.255 142 G C 0.041 174.795 174.900 -0.243 0.000 1.219 142 G CA -0.677 44.202 45.100 -0.369 0.000 0.901 142 G HN 0.105 nan 8.290 nan 0.000 0.548 143 K N -0.198 120.112 120.400 -0.150 0.000 2.518 143 K HA 0.002 4.324 4.320 0.003 0.000 0.276 143 K C 0.995 177.612 176.600 0.028 0.000 0.974 143 K CA 0.415 56.737 56.287 0.058 0.000 0.986 143 K CB 0.863 33.450 32.500 0.144 0.000 0.901 143 K HN 0.596 nan 8.250 nan 0.000 0.497 144 E N 1.472 121.706 120.200 0.057 0.000 2.400 144 E HA -0.049 4.302 4.350 0.003 0.000 0.195 144 E C -0.181 176.439 176.600 0.033 0.000 1.012 144 E CA 0.572 56.983 56.400 0.019 0.000 0.875 144 E CB 0.498 30.217 29.700 0.032 0.000 0.859 144 E HN 0.449 nan 8.360 nan 0.000 0.498 145 Q N -0.787 119.050 119.800 0.062 0.000 2.340 145 Q HA 0.286 4.628 4.340 0.003 0.000 0.276 145 Q C 0.049 176.095 176.000 0.077 0.000 1.048 145 Q CA -0.321 55.519 55.803 0.061 0.000 0.832 145 Q CB 2.058 30.835 28.738 0.064 0.000 1.373 145 Q HN -0.133 nan 8.270 nan 0.000 0.409 146 S N 0.181 115.922 115.700 0.067 0.000 2.419 146 S HA -0.149 4.323 4.470 0.003 0.000 0.235 146 S C 1.670 176.322 174.600 0.087 0.000 1.019 146 S CA 2.018 60.263 58.200 0.075 0.000 0.982 146 S CB -0.144 63.091 63.200 0.058 0.000 0.789 146 S HN 0.837 nan 8.310 nan 0.000 0.490 147 T N -0.691 113.910 114.554 0.078 0.000 3.129 147 T HA 0.103 4.455 4.350 0.003 0.000 0.251 147 T C 0.102 174.866 174.700 0.107 0.000 1.117 147 T CA -0.166 61.981 62.100 0.079 0.000 1.034 147 T CB -0.200 68.702 68.868 0.056 0.000 0.968 147 T HN 0.023 nan 8.240 nan 0.000 0.526 148 D N 0.616 121.093 120.400 0.129 0.000 2.382 148 D HA 0.152 4.794 4.640 0.003 0.000 0.240 148 D C 0.376 176.818 176.300 0.236 0.000 1.146 148 D CA -0.305 53.794 54.000 0.165 0.000 0.897 148 D CB 0.738 41.633 40.800 0.159 0.000 1.197 148 D HN 0.288 nan 8.370 nan 0.000 0.432 149 Y N 0.856 121.196 120.300 0.066 0.000 2.353 149 Y HA 0.166 4.717 4.550 0.001 0.000 0.294 149 Y C 0.670 176.590 175.900 0.032 0.000 1.135 149 Y CA -0.030 58.096 58.100 0.043 0.000 1.176 149 Y CB 0.421 38.894 38.460 0.021 0.000 1.124 149 Y HN 0.212 nan 8.280 nan 0.000 0.537 150 L N 1.524 122.763 121.223 0.025 0.000 2.436 150 L HA 0.073 4.415 4.340 0.003 0.000 0.265 150 L C -0.784 176.167 176.870 0.134 0.000 1.168 150 L CA -0.662 54.135 54.840 -0.071 0.000 0.815 150 L CB 0.225 42.291 42.059 0.010 0.000 1.109 150 L HN 0.106 nan 8.230 nan 0.000 0.462 151 Y N 1.785 122.066 120.300 -0.032 0.000 2.307 151 Y HA 0.287 4.839 4.550 0.005 0.000 0.324 151 Y C -1.667 174.257 175.900 0.039 0.000 1.238 151 Y CA -3.391 54.718 58.100 0.014 0.000 1.280 151 Y CB -0.295 38.155 38.460 -0.017 0.000 1.248 151 Y HN 0.368 nan 8.280 nan 0.000 0.508 152 P HA 0.010 nan 4.420 nan 0.000 0.269 152 P C 0.151 177.584 177.300 0.221 0.000 1.209 152 P CA -0.042 63.206 63.100 0.247 0.000 0.776 152 P CB 1.206 33.098 31.700 0.320 0.000 0.876 153 E N 0.874 121.166 120.200 0.153 0.000 2.371 153 E HA -0.086 4.265 4.350 0.003 0.000 0.194 153 E C 0.477 177.187 176.600 0.183 0.000 1.012 153 E CA 0.826 57.275 56.400 0.082 0.000 0.860 153 E CB 0.063 29.771 29.700 0.013 0.000 0.811 153 E HN 0.372 nan 8.360 nan 0.000 0.502 154 Q N 0.185 120.139 119.800 0.256 0.000 2.312 154 Q HA 0.374 4.716 4.340 0.003 0.000 0.263 154 Q C -1.226 174.978 176.000 0.341 0.000 0.995 154 Q CA -0.900 55.067 55.803 0.273 0.000 0.853 154 Q CB 1.200 29.944 28.738 0.010 0.000 1.300 154 Q HN 0.221 nan 8.270 nan 0.000 0.448 155 L N 3.052 124.309 121.223 0.057 0.000 2.514 155 L HA 0.189 4.530 4.340 0.003 0.000 0.280 155 L C -0.793 175.929 176.870 -0.245 0.000 1.223 155 L CA 1.185 55.704 54.840 -0.534 0.000 0.864 155 L CB 0.248 41.884 42.059 -0.705 0.000 1.118 155 L HN 0.668 nan 8.230 nan 0.000 0.494 156 K N 5.925 126.088 120.400 -0.395 0.000 2.340 156 K HA 0.718 5.040 4.320 0.003 0.000 0.244 156 K C -0.929 175.472 176.600 -0.331 0.000 0.973 156 K CA -0.798 55.282 56.287 -0.345 0.000 0.828 156 K CB 2.134 34.392 32.500 -0.403 0.000 1.226 156 K HN 0.708 nan 8.250 nan 0.000 0.437 157 M N -1.100 118.346 119.600 -0.257 0.000 2.593 157 M HA 0.602 5.084 4.480 0.003 0.000 0.290 157 M C -0.878 175.334 176.300 -0.147 0.000 1.244 157 M CA -0.691 54.494 55.300 -0.191 0.000 0.857 157 M CB 2.362 34.864 32.600 -0.163 0.000 1.738 157 M HN 0.525 nan 8.290 nan 0.000 0.461 158 T N 0.196 114.689 114.554 -0.102 0.000 2.787 158 T HA 0.705 5.057 4.350 0.003 0.000 0.297 158 T C -1.819 172.848 174.700 -0.054 0.000 1.221 158 T CA -0.457 61.597 62.100 -0.078 0.000 1.006 158 T CB 2.260 71.085 68.868 -0.072 0.000 1.328 158 T HN 0.612 nan 8.240 nan 0.000 0.509 159 V N 2.774 122.658 119.914 -0.051 0.000 2.459 159 V HA 0.764 4.885 4.120 0.003 0.000 0.295 159 V C -0.055 176.008 176.094 -0.052 0.000 1.029 159 V CA -0.490 61.781 62.300 -0.048 0.000 0.874 159 V CB 1.296 33.092 31.823 -0.045 0.000 0.985 159 V HN 0.806 nan 8.190 nan 0.000 0.438 160 V N 2.238 122.117 119.914 -0.059 0.000 3.074 160 V HA 0.722 4.843 4.120 0.003 0.000 0.314 160 V C -0.738 175.313 176.094 -0.072 0.000 1.117 160 V CA -1.164 61.098 62.300 -0.064 0.000 1.014 160 V CB 2.188 33.988 31.823 -0.039 0.000 1.057 160 V HN 0.761 nan 8.190 nan 0.000 0.438 161 K N 1.859 122.216 120.400 -0.072 0.000 2.221 161 K HA 0.634 4.955 4.320 0.003 0.000 0.258 161 K C -1.362 175.233 176.600 -0.008 0.000 0.944 161 K CA -0.875 55.383 56.287 -0.049 0.000 0.823 161 K CB 1.915 34.380 32.500 -0.058 0.000 1.113 161 K HN 0.458 nan 8.250 nan 0.000 0.431 162 L N 3.260 124.506 121.223 0.038 0.000 2.453 162 L HA 0.231 4.572 4.340 0.003 0.000 0.272 162 L C 0.003 177.026 176.870 0.256 0.000 1.182 162 L CA 0.480 55.419 54.840 0.164 0.000 0.858 162 L CB 0.101 42.269 42.059 0.182 0.000 1.120 162 L HN 0.490 nan 8.230 nan 0.000 0.474 163 I N 1.743 122.433 120.570 0.201 0.000 2.474 163 I HA 0.288 4.460 4.170 0.003 0.000 0.294 163 I C 0.296 176.128 176.117 -0.474 0.000 1.005 163 I CA -0.596 60.692 61.300 -0.020 0.000 1.113 163 I CB 1.966 39.968 38.000 0.004 0.000 1.289 163 I HN 0.718 nan 8.210 nan 0.000 0.436 164 S N 4.296 119.540 115.700 -0.760 0.000 2.579 164 S HA 0.027 4.498 4.470 0.003 0.000 0.275 164 S C 1.206 175.358 174.600 -0.746 0.000 1.345 164 S CA -0.129 57.211 58.200 -1.434 0.000 1.031 164 S CB 0.634 63.431 63.200 -0.672 0.000 0.892 164 S HN 0.783 nan 8.310 nan 0.000 0.529 165 H N 2.303 120.963 119.070 -0.683 0.000 2.387 165 H HA -0.121 4.437 4.556 0.003 0.000 0.299 165 H C 2.331 177.531 175.328 -0.213 0.000 1.090 165 H CA 1.924 57.798 56.048 -0.289 0.000 1.332 165 H CB -0.053 29.628 29.762 -0.134 0.000 1.386 165 H HN 0.829 nan 8.280 nan 0.000 0.516 166 R N 0.911 121.271 120.500 -0.234 0.000 2.091 166 R HA -0.172 4.170 4.340 0.003 0.000 0.238 166 R C 2.288 178.413 176.300 -0.292 0.000 1.136 166 R CA 2.072 58.041 56.100 -0.218 0.000 0.959 166 R CB -0.231 29.992 30.300 -0.129 0.000 0.856 166 R HN 0.465 nan 8.270 nan 0.000 0.437 167 E N -0.450 119.541 120.200 -0.348 0.000 2.072 167 E HA -0.167 4.185 4.350 0.003 0.000 0.190 167 E C 1.930 178.154 176.600 -0.627 0.000 0.982 167 E CA 1.108 57.221 56.400 -0.478 0.000 0.803 167 E CB -0.110 29.319 29.700 -0.452 0.000 0.755 167 E HN 0.417 nan 8.360 nan 0.000 0.453 168 c N 1.699 120.049 118.600 -0.416 0.000 2.435 168 c HA -0.070 4.501 4.570 0.003 0.000 0.279 168 c C 1.736 175.740 174.090 -0.142 0.000 1.321 168 c CA 0.867 57.078 56.329 -0.197 0.000 1.752 168 c CB -0.886 41.613 42.510 -0.019 0.000 1.959 168 c HN 0.480 nan 8.230 nan 0.000 0.500 169 Q N 0.977 120.595 119.800 -0.305 0.000 3.254 169 Q HA 0.021 4.363 4.340 0.003 0.000 0.315 169 Q C 1.182 177.111 176.000 -0.118 0.000 1.405 169 Q CA 0.110 55.774 55.803 -0.231 0.000 0.966 169 Q CB -0.680 27.803 28.738 -0.425 0.000 1.706 169 Q HN 0.846 nan 8.270 nan 0.000 0.525 170 H N -1.032 118.073 119.070 0.058 0.000 2.829 170 H HA -0.334 4.224 4.556 0.003 0.000 0.302 170 H C -0.730 174.607 175.328 0.015 0.000 0.955 170 H CA 2.056 58.123 56.048 0.031 0.000 1.088 170 H CB -1.153 28.624 29.762 0.025 0.000 1.330 170 H HN 0.630 nan 8.280 nan 0.000 0.433 171 Y N -0.305 119.706 120.300 -0.482 0.000 2.858 171 Y HA 0.167 4.719 4.550 0.003 0.000 0.196 171 Y C 1.909 177.567 175.900 -0.403 0.000 0.925 171 Y CA 0.849 58.629 58.100 -0.534 0.000 1.172 171 Y CB -0.656 37.526 38.460 -0.463 0.000 1.050 171 Y HN 0.048 nan 8.280 nan 0.000 0.460 172 Y N -0.209 120.177 120.300 0.144 0.000 2.500 172 Y HA 0.375 4.926 4.550 0.003 0.000 0.246 172 Y C 1.289 177.253 175.900 0.107 0.000 1.146 172 Y CA -0.193 57.992 58.100 0.142 0.000 1.230 172 Y CB 0.239 38.836 38.460 0.229 0.000 1.214 172 Y HN 0.516 nan 8.280 nan 0.000 0.526 173 G N 1.090 110.004 108.800 0.189 0.000 2.596 173 G HA2 -0.403 3.559 3.960 0.003 0.000 0.295 173 G HA3 -0.403 3.559 3.960 0.003 0.000 0.295 173 G C 1.390 176.359 174.900 0.115 0.000 1.240 173 G CA 0.974 46.142 45.100 0.114 0.000 0.985 173 G HN 0.608 nan 8.290 nan 0.000 0.555 174 S N 0.230 115.990 115.700 0.100 0.000 2.607 174 S HA 0.116 4.588 4.470 0.003 0.000 0.224 174 S C 1.648 176.325 174.600 0.127 0.000 0.969 174 S CA 1.532 59.794 58.200 0.103 0.000 0.927 174 S CB 0.044 63.289 63.200 0.075 0.000 0.772 174 S HN 0.711 nan 8.310 nan 0.000 0.533 175 E N 1.176 121.461 120.200 0.142 0.000 2.204 175 E HA -0.048 4.303 4.350 0.003 0.000 0.195 175 E C 0.619 177.351 176.600 0.221 0.000 0.990 175 E CA 1.006 57.470 56.400 0.106 0.000 0.821 175 E CB -0.228 29.500 29.700 0.047 0.000 0.750 175 E HN 0.693 nan 8.360 nan 0.000 0.477 176 V N 0.353 120.441 119.914 0.289 0.000 2.439 176 V HA 0.361 4.483 4.120 0.003 0.000 0.282 176 V C 0.178 176.444 176.094 0.286 0.000 1.039 176 V CA -0.744 61.742 62.300 0.309 0.000 0.913 176 V CB 1.260 33.257 31.823 0.291 0.000 0.983 176 V HN 0.042 nan 8.190 nan 0.000 0.460 177 T N 0.098 114.745 114.554 0.155 0.000 2.938 177 T HA 0.418 4.770 4.350 0.003 0.000 0.285 177 T C 1.183 175.808 174.700 -0.125 0.000 1.028 177 T CA 0.161 62.279 62.100 0.029 0.000 1.005 177 T CB 1.401 70.185 68.868 -0.141 0.000 1.157 177 T HN 1.059 nan 8.240 nan 0.000 0.550 178 T N -1.787 112.591 114.554 -0.294 0.000 3.051 178 T HA 0.048 4.400 4.350 0.003 0.000 0.269 178 T C 1.194 175.741 174.700 -0.254 0.000 1.127 178 T CA 0.544 62.446 62.100 -0.330 0.000 1.107 178 T CB -0.460 68.283 68.868 -0.208 0.000 0.898 178 T HN 0.689 nan 8.240 nan 0.000 0.517 179 K N 0.349 120.648 120.400 -0.168 0.000 2.458 179 K HA 0.339 4.661 4.320 0.003 0.000 0.194 179 K C 0.161 176.736 176.600 -0.041 0.000 1.024 179 K CA 0.126 56.320 56.287 -0.155 0.000 1.108 179 K CB -0.004 32.484 32.500 -0.021 0.000 0.846 179 K HN 0.467 nan 8.250 nan 0.000 0.518 180 M N 0.763 120.335 119.600 -0.046 0.000 2.602 180 M HA 0.421 4.903 4.480 0.003 0.000 0.312 180 M C -0.923 175.410 176.300 0.055 0.000 1.181 180 M CA -0.814 54.509 55.300 0.039 0.000 0.910 180 M CB 2.212 34.864 32.600 0.087 0.000 1.723 180 M HN -0.137 nan 8.290 nan 0.000 0.459 181 L N 0.857 122.145 121.223 0.108 0.000 2.365 181 L HA 0.592 4.934 4.340 0.003 0.000 0.273 181 L C -1.260 175.725 176.870 0.191 0.000 1.000 181 L CA -0.716 54.223 54.840 0.165 0.000 0.819 181 L CB 2.163 44.319 42.059 0.161 0.000 1.284 181 L HN 0.776 nan 8.230 nan 0.000 0.418 182 c N 2.496 121.197 118.600 0.168 0.000 2.366 182 c HA 0.935 5.506 4.570 0.003 0.000 0.345 182 c C 0.361 174.563 174.090 0.188 0.000 1.209 182 c CA -0.513 55.925 56.329 0.182 0.000 2.050 182 c CB 0.911 43.515 42.510 0.157 0.000 2.359 182 c HN 0.872 nan 8.230 nan 0.000 0.527 183 A N 1.375 124.332 122.820 0.228 0.000 2.549 183 A HA 0.992 5.313 4.320 0.003 0.000 0.297 183 A C -0.531 177.134 177.584 0.134 0.000 1.061 183 A CA 0.308 52.418 52.037 0.121 0.000 0.690 183 A CB 1.345 20.323 19.000 -0.037 0.000 1.287 183 A HN 1.672 nan 8.150 nan 0.000 0.402 184 A N -0.098 122.730 122.820 0.013 0.000 4.642 184 A HA 0.609 4.931 4.320 0.003 0.000 0.248 184 A C 0.251 177.713 177.584 -0.204 0.000 0.987 184 A CA 0.317 52.315 52.037 -0.065 0.000 0.622 184 A CB -0.442 18.482 19.000 -0.126 0.000 1.769 184 A HN 0.933 nan 8.150 nan 0.000 0.864 185 Q N -1.234 118.391 119.800 -0.292 0.000 2.114 185 Q HA -0.330 4.012 4.340 0.003 0.000 0.204 185 Q C -0.396 175.628 176.000 0.039 0.000 0.935 185 Q CA 2.286 58.033 55.803 -0.093 0.000 1.169 185 Q CB -1.021 27.707 28.738 -0.017 0.000 1.688 185 Q HN 0.782 nan 8.270 nan 0.000 0.540 186 W N -0.576 120.715 121.300 -0.015 0.000 4.233 186 W HA -0.317 4.345 4.660 0.003 0.000 0.328 186 W C 1.269 177.776 176.519 -0.020 0.000 1.212 186 W CA 1.208 58.537 57.345 -0.026 0.000 0.752 186 W CB -2.115 27.317 29.460 -0.047 0.000 2.277 186 W HN 0.412 nan 8.180 nan 0.000 1.465 187 K N -0.462 119.998 120.400 0.099 0.000 2.393 187 K HA 0.243 4.564 4.320 0.003 0.000 0.193 187 K C 0.634 177.257 176.600 0.038 0.000 1.026 187 K CA 0.973 57.301 56.287 0.068 0.000 1.064 187 K CB 0.923 33.444 32.500 0.036 0.000 0.833 187 K HN 0.016 nan 8.250 nan 0.000 0.521 188 T N -0.098 114.473 114.554 0.028 0.000 2.916 188 T HA 0.363 4.715 4.350 0.003 0.000 0.305 188 T C -2.193 172.527 174.700 0.032 0.000 1.119 188 T CA -0.570 61.536 62.100 0.010 0.000 1.008 188 T CB 1.921 70.775 68.868 -0.023 0.000 1.129 188 T HN 0.282 nan 8.240 nan 0.000 0.480 189 D N 0.548 120.968 120.400 0.034 0.000 2.755 189 D HA 0.343 4.985 4.640 0.003 0.000 0.277 189 D C -0.661 175.671 176.300 0.055 0.000 1.261 189 D CA -0.219 53.822 54.000 0.068 0.000 0.759 189 D CB 1.587 42.442 40.800 0.093 0.000 1.279 189 D HN 0.617 nan 8.370 nan 0.000 0.420 190 S N -0.323 115.428 115.700 0.084 0.000 2.603 190 S HA 0.644 5.116 4.470 0.003 0.000 0.268 190 S C 0.244 174.863 174.600 0.033 0.000 1.317 190 S CA -0.498 57.736 58.200 0.057 0.000 1.012 190 S CB 1.309 64.556 63.200 0.078 0.000 0.926 190 S HN 0.636 nan 8.310 nan 0.000 0.539 191 c N 0.402 119.015 118.600 0.020 0.000 3.321 191 c HA 0.514 5.086 4.570 0.003 0.000 0.363 191 c C -0.431 173.679 174.090 0.035 0.000 1.705 191 c CA -0.624 55.723 56.329 0.030 0.000 1.298 191 c CB 1.378 43.907 42.510 0.032 0.000 2.086 191 c HN 1.071 nan 8.230 nan 0.000 0.438 192 Q N 0.457 120.297 119.800 0.067 0.000 2.308 192 Q HA 0.350 4.691 4.340 0.003 0.000 0.313 192 Q C 1.039 177.050 176.000 0.019 0.000 1.075 192 Q CA 1.810 57.677 55.803 0.106 0.000 0.995 192 Q CB 0.024 28.870 28.738 0.180 0.000 1.107 192 Q HN 1.552 nan 8.270 nan 0.000 0.380 193 G N 3.847 112.677 108.800 0.050 0.000 2.213 193 G HA2 -0.215 3.746 3.960 0.003 0.000 0.236 193 G HA3 -0.215 3.746 3.960 0.003 0.000 0.236 193 G C 0.338 175.258 174.900 0.034 0.000 0.991 193 G CA 0.214 45.276 45.100 -0.064 0.000 0.629 193 G HN 0.757 nan 8.290 nan 0.000 0.517 194 D N 0.957 121.380 120.400 0.038 0.000 2.348 194 D HA 0.180 4.822 4.640 0.003 0.000 0.211 194 D C 1.365 177.744 176.300 0.132 0.000 0.998 194 D CA 0.650 54.711 54.000 0.102 0.000 0.873 194 D CB 0.146 40.981 40.800 0.059 0.000 0.925 194 D HN 0.360 nan 8.370 nan 0.000 0.524 195 S N -0.591 115.175 115.700 0.111 0.000 2.558 195 S HA 0.271 4.743 4.470 0.003 0.000 0.291 195 S C 1.568 176.179 174.600 0.018 0.000 1.306 195 S CA 0.853 59.115 58.200 0.104 0.000 1.056 195 S CB 0.959 64.276 63.200 0.195 0.000 0.836 195 S HN 0.476 nan 8.310 nan 0.000 0.504 196 G N 1.954 110.765 108.800 0.017 0.000 2.225 196 G HA2 -0.199 3.763 3.960 0.003 0.000 0.254 196 G HA3 -0.199 3.763 3.960 0.003 0.000 0.254 196 G C 0.426 175.382 174.900 0.094 0.000 0.988 196 G CA 0.013 45.116 45.100 0.005 0.000 0.625 196 G HN 1.129 nan 8.290 nan 0.000 0.527 197 G N 0.783 109.690 108.800 0.179 0.000 2.599 197 G HA2 0.603 4.564 3.960 0.003 0.000 0.264 197 G HA3 0.603 4.564 3.960 0.003 0.000 0.264 197 G C -1.962 173.109 174.900 0.285 0.000 1.200 197 G CA -0.360 44.922 45.100 0.304 0.000 0.896 197 G HN 0.313 nan 8.290 nan 0.000 0.536 198 P HA 0.219 nan 4.420 nan 0.000 0.280 198 P C -0.827 176.600 177.300 0.211 0.000 1.244 198 P CA -0.421 62.846 63.100 0.279 0.000 0.784 198 P CB 1.713 33.665 31.700 0.419 0.000 0.913 199 L N 4.890 126.181 121.223 0.113 0.000 2.298 199 L HA 0.414 4.756 4.340 0.003 0.000 0.284 199 L C -1.018 175.837 176.870 -0.026 0.000 1.013 199 L CA -0.558 54.260 54.840 -0.037 0.000 0.824 199 L CB 1.308 43.185 42.059 -0.302 0.000 1.221 199 L HN 0.062 nan 8.230 nan 0.000 0.418 200 V N 4.704 124.619 119.914 0.003 0.000 2.448 200 V HA 0.538 4.659 4.120 0.003 0.000 0.295 200 V C -0.372 175.705 176.094 -0.029 0.000 1.025 200 V CA -0.436 61.863 62.300 -0.002 0.000 0.859 200 V CB 1.421 33.307 31.823 0.105 0.000 0.988 200 V HN 0.928 nan 8.190 nan 0.000 0.431 201 c N 2.388 120.954 118.600 -0.057 0.000 2.667 201 c HA 0.680 5.252 4.570 0.003 0.000 0.323 201 c C 0.546 174.604 174.090 -0.053 0.000 1.214 201 c CA -0.782 55.513 56.329 -0.056 0.000 1.721 201 c CB 1.895 44.359 42.510 -0.076 0.000 2.275 201 c HN 0.794 nan 8.230 nan 0.000 0.491 202 S N 1.174 116.850 115.700 -0.041 0.000 2.422 202 S HA 0.677 5.148 4.470 0.003 0.000 0.298 202 S C -1.033 173.540 174.600 -0.045 0.000 1.118 202 S CA -0.315 57.863 58.200 -0.037 0.000 1.083 202 S CB -0.254 62.935 63.200 -0.019 0.000 0.971 202 S HN 0.560 nan 8.310 nan 0.000 0.478 203 L N 5.003 126.197 121.223 -0.048 0.000 2.342 203 L HA 0.421 4.763 4.340 0.003 0.000 0.276 203 L C 0.121 176.968 176.870 -0.038 0.000 0.997 203 L CA -0.354 54.457 54.840 -0.048 0.000 0.838 203 L CB 1.391 43.417 42.059 -0.055 0.000 1.224 203 L HN 0.849 nan 8.230 nan 0.000 0.416 204 Q N 2.268 122.048 119.800 -0.032 0.000 2.481 204 Q HA -0.234 4.108 4.340 0.003 0.000 0.272 204 Q C 0.981 176.968 176.000 -0.020 0.000 1.157 204 Q CA 0.880 56.668 55.803 -0.025 0.000 0.935 204 Q CB -1.650 27.074 28.738 -0.024 0.000 1.338 204 Q HN 1.135 nan 8.270 nan 0.000 0.494 205 G N -0.347 108.441 108.800 -0.020 0.000 2.136 205 G HA2 -0.374 3.587 3.960 0.003 0.000 0.242 205 G HA3 -0.374 3.587 3.960 0.003 0.000 0.242 205 G C -0.081 174.810 174.900 -0.015 0.000 0.989 205 G CA 0.231 45.323 45.100 -0.013 0.000 0.682 205 G HN 0.407 nan 8.290 nan 0.000 0.522 206 R N 0.010 120.494 120.500 -0.026 0.000 2.513 206 R HA 0.589 4.930 4.340 0.003 0.000 0.301 206 R C 0.451 176.718 176.300 -0.054 0.000 0.968 206 R CA -1.152 54.926 56.100 -0.036 0.000 0.872 206 R CB 0.399 30.673 30.300 -0.043 0.000 1.177 206 R HN 0.086 nan 8.270 nan 0.000 0.444 207 M N 3.036 122.599 119.600 -0.063 0.000 2.246 207 M HA 0.125 4.607 4.480 0.003 0.000 0.350 207 M C -0.434 175.752 176.300 -0.189 0.000 1.406 207 M CA 0.746 55.983 55.300 -0.104 0.000 1.089 207 M CB 0.767 33.309 32.600 -0.096 0.000 1.782 207 M HN 0.539 nan 8.290 nan 0.000 0.457 208 T N 3.874 118.324 114.554 -0.174 0.000 2.881 208 T HA 0.396 4.748 4.350 0.003 0.000 0.290 208 T C -0.538 174.057 174.700 -0.175 0.000 1.000 208 T CA -0.673 61.325 62.100 -0.169 0.000 0.978 208 T CB 1.918 70.723 68.868 -0.105 0.000 0.997 208 T HN 0.542 nan 8.240 nan 0.000 0.443 209 L N 3.815 124.923 121.223 -0.191 0.000 2.536 209 L HA 0.261 4.603 4.340 0.003 0.000 0.282 209 L C 1.287 178.119 176.870 -0.063 0.000 1.174 209 L CA 0.932 55.695 54.840 -0.129 0.000 0.989 209 L CB -0.344 41.640 42.059 -0.125 0.000 1.311 209 L HN 0.751 nan 8.230 nan 0.000 0.455 210 T N 2.459 116.980 114.554 -0.056 0.000 2.976 210 T HA 0.310 4.661 4.350 0.003 0.000 0.257 210 T C 0.639 175.334 174.700 -0.009 0.000 1.051 210 T CA 0.716 62.791 62.100 -0.041 0.000 1.141 210 T CB 0.127 68.954 68.868 -0.069 0.000 0.881 210 T HN 0.692 nan 8.240 nan 0.000 0.461 211 G N -0.109 108.689 108.800 -0.003 0.000 2.695 211 G HA2 0.681 4.643 3.960 0.003 0.000 0.290 211 G HA3 0.681 4.643 3.960 0.003 0.000 0.290 211 G C -1.887 173.096 174.900 0.138 0.000 1.410 211 G CA -0.777 44.364 45.100 0.069 0.000 0.844 211 G HN 0.246 nan 8.290 nan 0.000 0.478 212 I N 0.703 121.394 120.570 0.203 0.000 2.466 212 I HA 0.260 4.432 4.170 0.003 0.000 0.289 212 I C 0.012 176.271 176.117 0.236 0.000 1.026 212 I CA -1.027 60.386 61.300 0.188 0.000 1.078 212 I CB 2.305 40.346 38.000 0.068 0.000 1.249 212 I HN 0.159 nan 8.210 nan 0.000 0.429 213 V N 5.051 125.110 119.914 0.241 0.000 2.557 213 V HA -0.038 4.084 4.120 0.003 0.000 0.301 213 V C 0.872 176.968 176.094 0.004 0.000 1.026 213 V CA 0.870 63.170 62.300 -0.001 0.000 1.137 213 V CB 0.908 32.777 31.823 0.077 0.000 0.917 213 V HN 0.988 nan 8.190 nan 0.000 0.484 214 S N 4.868 120.506 115.700 -0.103 0.000 3.429 214 S HA 0.322 4.794 4.470 0.003 0.000 0.237 214 S C -0.067 174.689 174.600 0.260 0.000 1.037 214 S CA 0.041 58.352 58.200 0.185 0.000 0.806 214 S CB 0.557 63.889 63.200 0.221 0.000 0.882 214 S HN 0.887 nan 8.310 nan 0.000 0.556 215 W N 0.097 121.311 121.300 -0.144 0.000 2.923 215 W HA 0.637 5.298 4.660 0.003 0.000 0.373 215 W C -0.651 175.742 176.519 -0.210 0.000 1.205 215 W CA -0.544 56.687 57.345 -0.190 0.000 1.180 215 W CB 0.409 29.706 29.460 -0.273 0.000 1.477 215 W HN 0.630 nan 8.180 nan 0.000 0.581 216 G N 1.037 109.916 108.800 0.131 0.000 2.411 216 G HA2 0.419 4.380 3.960 0.003 0.000 0.295 216 G HA3 0.419 4.380 3.960 0.003 0.000 0.295 216 G C -2.014 173.020 174.900 0.224 0.000 1.542 216 G CA -1.078 44.033 45.100 0.017 0.000 0.814 216 G HN 0.816 nan 8.290 nan 0.000 0.557 220 c N -0.574 118.057 118.600 0.052 0.000 2.783 220 c HA 0.765 5.337 4.570 0.003 0.000 0.312 220 c C 0.967 175.094 174.090 0.062 0.000 1.182 220 c CA 0.415 56.779 56.329 0.059 0.000 1.432 220 c CB 0.576 43.119 42.510 0.055 0.000 1.933 220 c HN 2.574 nan 8.230 nan 0.000 0.473 221 A N 2.063 124.940 122.820 0.095 0.000 2.640 221 A HA -0.179 4.142 4.320 0.003 0.000 0.300 221 A C 0.260 177.901 177.584 0.096 0.000 1.499 221 A CA 1.490 53.605 52.037 0.131 0.000 0.759 221 A CB -1.776 17.281 19.000 0.096 0.000 1.048 221 A HN 0.843 nan 8.150 nan 0.000 0.450 222 L N -1.409 119.826 121.223 0.020 0.000 2.613 222 L HA 0.261 4.603 4.340 0.003 0.000 0.200 222 L C 1.367 177.954 176.870 -0.472 0.000 1.467 222 L CA -0.123 54.628 54.840 -0.150 0.000 2.933 222 L CB -0.329 41.637 42.059 -0.156 0.000 2.750 222 L HN 0.368 nan 8.230 nan 0.000 0.990 223 D N 1.167 120.076 120.400 -2.484 0.000 3.044 223 D HA -0.194 4.447 4.640 0.003 0.000 0.205 223 D C -0.225 175.215 176.300 -1.432 0.000 1.166 223 D CA 1.209 54.104 54.000 -1.843 0.000 0.701 223 D CB -0.609 39.530 40.800 -1.102 0.000 1.028 223 D HN 0.146 nan 8.370 nan 0.000 0.396 224 K N 0.102 119.879 120.400 -1.038 0.000 2.753 224 K HA 0.247 4.568 4.320 0.003 0.000 0.185 224 K C -2.481 174.066 176.600 -0.088 0.000 1.071 224 K CA -1.450 54.474 56.287 -0.605 0.000 0.999 224 K CB 2.025 34.330 32.500 -0.325 0.000 1.244 224 K HN 0.051 nan 8.250 nan 0.000 0.594 225 P HA 0.031 nan 4.420 nan 0.000 0.273 225 P C 0.534 177.966 177.300 0.219 0.000 1.250 225 P CA -0.153 63.129 63.100 0.304 0.000 0.793 225 P CB 0.699 32.596 31.700 0.328 0.000 1.011 226 G N -0.305 108.586 108.800 0.152 0.000 2.491 226 G HA2 0.415 4.376 3.960 0.003 0.000 0.242 226 G HA3 0.415 4.376 3.960 0.003 0.000 0.242 226 G C -0.709 174.070 174.900 -0.201 0.000 1.266 226 G CA -0.277 44.784 45.100 -0.064 0.000 0.844 226 G HN 0.335 nan 8.290 nan 0.000 0.571 227 V N 1.884 121.368 119.914 -0.716 0.000 2.540 227 V HA 0.476 4.598 4.120 0.003 0.000 0.302 227 V C -1.122 174.511 176.094 -0.767 0.000 1.035 227 V CA -0.761 61.077 62.300 -0.769 0.000 0.873 227 V CB 1.200 32.022 31.823 -1.668 0.000 0.992 227 V HN 0.650 nan 8.190 nan 0.000 0.428 228 Y N 0.632 120.823 120.300 -0.182 0.000 2.462 228 Y HA 0.510 5.062 4.550 0.003 0.000 0.346 228 Y C 0.806 176.695 175.900 -0.020 0.000 0.976 228 Y CA -0.875 57.189 58.100 -0.059 0.000 1.044 228 Y CB 1.931 40.378 38.460 -0.022 0.000 1.230 228 Y HN 0.548 nan 8.280 nan 0.000 0.455 229 T N 3.167 117.792 114.554 0.118 0.000 2.888 229 T HA 0.093 4.445 4.350 0.003 0.000 0.301 229 T C 0.253 175.006 174.700 0.088 0.000 1.001 229 T CA -0.266 61.863 62.100 0.048 0.000 1.147 229 T CB 0.028 68.827 68.868 -0.116 0.000 0.931 229 T HN 0.405 nan 8.240 nan 0.000 0.541 230 R N 3.680 124.257 120.500 0.128 0.000 2.248 230 R HA 0.229 4.570 4.340 0.003 0.000 0.337 230 R C 1.010 177.441 176.300 0.218 0.000 1.106 230 R CA -0.288 55.865 56.100 0.090 0.000 0.959 230 R CB -0.065 30.165 30.300 -0.117 0.000 1.075 230 R HN 0.518 nan 8.270 nan 0.000 0.480 231 V N 2.558 122.563 119.914 0.151 0.000 2.407 231 V HA -0.255 3.866 4.120 0.003 0.000 0.248 231 V C 2.149 178.361 176.094 0.196 0.000 1.055 231 V CA 2.256 64.661 62.300 0.174 0.000 1.049 231 V CB -0.267 31.600 31.823 0.074 0.000 0.662 231 V HN 0.889 nan 8.190 nan 0.000 0.455 232 S N -0.507 115.264 115.700 0.118 0.000 2.500 232 S HA -0.206 4.266 4.470 0.003 0.000 0.239 232 S C 1.490 175.992 174.600 -0.163 0.000 0.989 232 S CA 1.266 59.474 58.200 0.014 0.000 0.951 232 S CB -0.564 62.641 63.200 0.008 0.000 0.759 232 S HN 0.735 nan 8.310 nan 0.000 0.523 233 H N -0.658 118.247 119.070 -0.274 0.000 2.551 233 H HA 0.416 4.973 4.556 0.003 0.000 0.271 233 H C -0.195 174.794 175.328 -0.565 0.000 0.984 233 H CA -0.413 55.305 56.048 -0.551 0.000 1.164 233 H CB -0.072 29.428 29.762 -0.437 0.000 1.437 233 H HN 0.535 nan 8.280 nan 0.000 0.550 234 F N -0.739 119.215 119.950 0.005 0.000 2.775 234 F HA 0.210 4.739 4.527 0.003 0.000 0.313 234 F C 1.219 177.112 175.800 0.155 0.000 1.121 234 F CA -0.046 58.019 58.000 0.109 0.000 1.206 234 F CB 0.354 39.413 39.000 0.099 0.000 1.052 234 F HN 0.026 nan 8.300 nan 0.000 0.524 235 L N 0.732 122.050 121.223 0.158 0.000 2.083 235 L HA -0.108 4.233 4.340 0.003 0.000 0.209 235 L C -0.463 176.481 176.870 0.123 0.000 1.083 235 L CA 1.395 56.304 54.840 0.114 0.000 0.752 235 L CB -1.609 40.462 42.059 0.021 0.000 0.899 235 L HN 0.070 nan 8.230 nan 0.000 0.433 236 P HA -0.195 nan 4.420 nan 0.000 0.217 236 P C 1.261 178.670 177.300 0.181 0.000 1.151 236 P CA 1.137 64.305 63.100 0.115 0.000 0.828 236 P CB -0.079 31.686 31.700 0.108 0.000 0.788 237 W N 0.607 121.985 121.300 0.130 0.000 2.335 237 W HA -0.175 4.486 4.660 0.002 0.000 0.311 237 W C 1.977 178.599 176.519 0.172 0.000 1.213 237 W CA 1.472 58.942 57.345 0.209 0.000 1.274 237 W CB -0.831 28.802 29.460 0.289 0.000 1.148 237 W HN -0.214 nan 8.180 nan 0.000 0.498 238 I N 0.321 121.068 120.570 0.295 0.000 2.163 238 I HA -0.338 3.834 4.170 0.003 0.000 0.243 238 I C 2.668 178.657 176.117 -0.214 0.000 1.085 238 I CA 1.601 62.898 61.300 -0.005 0.000 1.347 238 I CB -0.680 37.386 38.000 0.110 0.000 1.044 238 I HN -0.043 nan 8.210 nan 0.000 0.408 239 R N 0.513 120.941 120.500 -0.120 0.000 2.075 239 R HA -0.139 4.203 4.340 0.003 0.000 0.232 239 R C 2.643 178.804 176.300 -0.232 0.000 1.126 239 R CA 1.845 57.847 56.100 -0.163 0.000 0.963 239 R CB -0.325 29.924 30.300 -0.086 0.000 0.858 239 R HN 0.493 nan 8.270 nan 0.000 0.435 240 S N -0.039 115.519 115.700 -0.237 0.000 2.368 240 S HA -0.137 4.334 4.470 0.003 0.000 0.224 240 S C 1.741 176.035 174.600 -0.510 0.000 1.029 240 S CA 0.856 58.852 58.200 -0.339 0.000 0.988 240 S CB -0.450 62.546 63.200 -0.340 0.000 0.838 240 S HN 0.415 nan 8.310 nan 0.000 0.462 241 H N 1.720 120.425 119.070 -0.609 0.000 2.529 241 H HA 0.075 4.632 4.556 0.003 0.000 0.277 241 H C 1.987 176.838 175.328 -0.795 0.000 0.999 241 H CA 1.534 57.163 56.048 -0.698 0.000 1.256 241 H CB -0.223 28.903 29.762 -1.059 0.000 1.402 241 H HN 0.723 nan 8.280 nan 0.000 0.566 242 T N -1.226 112.837 114.554 -0.819 0.000 3.148 242 T HA 0.047 4.399 4.350 0.003 0.000 0.253 242 T C 1.290 175.668 174.700 -0.537 0.000 1.134 242 T CA 0.143 61.457 62.100 -1.311 0.000 1.051 242 T CB -0.040 68.068 68.868 -1.267 0.000 0.959 242 T HN 0.190 nan 8.240 nan 0.000 0.525 243 K N 0.957 121.176 120.400 -0.301 0.000 2.493 243 K HA 0.257 4.579 4.320 0.003 0.000 0.207 243 K C 0.306 176.900 176.600 -0.010 0.000 1.033 243 K CA -0.042 56.191 56.287 -0.091 0.000 1.161 243 K CB 0.494 32.921 32.500 -0.122 0.000 0.873 243 K HN 0.579 nan 8.250 nan 0.000 0.491 244 E N 0.000 120.240 120.200 0.067 0.000 2.725 244 E HA 0.000 4.352 4.350 0.003 0.000 0.291 244 E CA 0.000 56.471 56.400 0.118 0.000 0.976 244 E CB 0.000 29.731 29.700 0.052 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440