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 2jgb_1_A DATA FIRST_RESID 45 DATA SEQUENCE KAVVPGPAEH PLQYNYTFWY SRRTPGRPTS SQSYEQNIKQ IGTFASVEQF DATA SEQUENCE WRFYSHMVRP GDLTGHSDFH LFKEGIKPMW EDDANKNGGK WIIRLRKGLA DATA SEQUENCE SRCWENLILA MLGEQFMVGE EICGAVVSVR FQEDIISIWN KTASDQATTA DATA SEQUENCE RIRDTLRRVL NLPPNTIMEY KTHTDSIKMP XXXGPQRLLF 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 45 K HA 0.000 nan 4.320 nan 0.000 0.191 45 K C 0.000 176.618 176.600 0.030 0.000 0.988 45 K CA 0.000 56.301 56.287 0.024 0.000 0.838 45 K CB 0.000 32.511 32.500 0.017 0.000 1.064 46 A N 2.675 125.510 122.820 0.026 0.000 2.566 46 A HA 0.256 4.590 4.320 0.023 0.000 0.245 46 A C 0.313 177.922 177.584 0.041 0.000 1.056 46 A CA 0.321 52.375 52.037 0.028 0.000 0.757 46 A CB -0.006 19.008 19.000 0.023 0.000 0.979 46 A HN 0.051 nan 8.150 nan 0.000 0.508 47 V N 4.675 124.619 119.914 0.049 0.000 2.432 47 V HA 0.422 4.555 4.120 0.023 0.000 0.271 47 V C 0.403 176.541 176.094 0.073 0.000 1.046 47 V CA -0.008 62.337 62.300 0.076 0.000 0.945 47 V CB 0.598 32.483 31.823 0.104 0.000 0.992 47 V HN 0.919 nan 8.190 nan 0.000 0.471 48 V N 3.571 123.532 119.914 0.079 0.000 3.040 48 V HA 0.739 4.872 4.120 0.023 0.000 0.312 48 V C -2.826 173.322 176.094 0.090 0.000 1.115 48 V CA -2.917 59.425 62.300 0.071 0.000 0.998 48 V CB 1.898 33.750 31.823 0.049 0.000 1.042 48 V HN 0.631 nan 8.190 nan 0.000 0.433 49 P HA 0.303 nan 4.420 nan 0.000 0.271 49 P C 0.475 177.816 177.300 0.067 0.000 1.216 49 P CA 0.614 63.772 63.100 0.095 0.000 0.771 49 P CB 0.499 32.250 31.700 0.085 0.000 0.864 50 G N 4.287 113.129 108.800 0.070 0.000 2.699 50 G HA2 0.095 4.069 3.960 0.023 0.000 0.246 50 G HA3 0.095 4.069 3.960 0.023 0.000 0.246 50 G C -1.324 173.591 174.900 0.025 0.000 1.219 50 G CA -0.891 44.236 45.100 0.046 0.000 0.866 50 G HN 0.328 nan 8.290 nan 0.000 0.572 51 P HA -0.249 nan 4.420 nan 0.000 0.218 51 P C 1.457 178.745 177.300 -0.020 0.000 1.165 51 P CA 2.722 65.821 63.100 -0.000 0.000 0.922 51 P CB 0.104 31.805 31.700 0.001 0.000 0.794 52 A N -1.422 121.383 122.820 -0.026 0.000 2.387 52 A HA 0.107 4.440 4.320 0.023 0.000 0.234 52 A C 0.857 178.368 177.584 -0.123 0.000 1.253 52 A CA -0.130 51.868 52.037 -0.065 0.000 0.894 52 A CB -0.536 18.442 19.000 -0.036 0.000 0.963 52 A HN 0.208 nan 8.150 nan 0.000 0.508 53 E N -0.172 119.990 120.200 -0.064 0.000 2.371 53 E HA 0.286 4.650 4.350 0.023 0.000 0.257 53 E C -0.965 175.567 176.600 -0.113 0.000 1.134 53 E CA -0.376 56.011 56.400 -0.021 0.000 0.919 53 E CB 0.319 30.067 29.700 0.081 0.000 1.025 53 E HN 0.549 nan 8.360 nan 0.000 0.438 54 H N 1.565 120.694 119.070 0.098 0.000 2.594 54 H HA 0.200 4.769 4.556 0.022 0.000 0.304 54 H C -2.092 173.295 175.328 0.098 0.000 1.068 54 H CA -1.940 54.160 56.048 0.088 0.000 1.308 54 H CB 0.461 30.278 29.762 0.092 0.000 1.409 54 H HN 0.227 nan 8.280 nan 0.000 0.460 55 P HA 0.060 nan 4.420 nan 0.000 0.275 55 P C -0.370 177.006 177.300 0.127 0.000 1.228 55 P CA -0.259 62.914 63.100 0.122 0.000 0.786 55 P CB 1.437 33.177 31.700 0.066 0.000 0.927 56 L N 1.539 122.843 121.223 0.135 0.000 2.387 56 L HA 0.251 4.605 4.340 0.023 0.000 0.266 56 L C 2.158 179.047 176.870 0.032 0.000 1.059 56 L CA -0.533 54.386 54.840 0.130 0.000 0.801 56 L CB 0.725 42.933 42.059 0.247 0.000 1.223 56 L HN 0.302 nan 8.230 nan 0.000 0.456 57 Q N 0.730 120.519 119.800 -0.018 0.000 2.135 57 Q HA -0.095 4.259 4.340 0.023 0.000 0.204 57 Q C -0.959 174.696 176.000 -0.574 0.000 0.981 57 Q CA 1.825 57.449 55.803 -0.298 0.000 0.856 57 Q CB 0.066 28.605 28.738 -0.331 0.000 0.902 57 Q HN 0.477 nan 8.270 nan 0.000 0.425 58 Y N -0.897 119.395 120.300 -0.014 0.000 2.581 58 Y HA 0.426 4.987 4.550 0.018 0.000 0.345 58 Y C -0.373 175.398 175.900 -0.215 0.000 1.036 58 Y CA -1.671 56.309 58.100 -0.200 0.000 1.042 58 Y CB 1.158 39.325 38.460 -0.487 0.000 1.289 58 Y HN -0.181 nan 8.280 nan 0.000 0.471 59 N N 0.687 119.336 118.700 -0.086 0.000 2.525 59 N HA 0.246 5.000 4.740 0.023 0.000 0.271 59 N C -1.498 173.734 175.510 -0.463 0.000 1.194 59 N CA -0.097 52.851 53.050 -0.169 0.000 0.964 59 N CB 0.312 38.734 38.487 -0.108 0.000 1.126 59 N HN 0.453 nan 8.380 nan 0.000 0.452 60 Y N -0.905 119.004 120.300 -0.653 0.000 2.576 60 Y HA 0.467 5.036 4.550 0.032 0.000 0.346 60 Y C 0.095 175.560 175.900 -0.726 0.000 1.018 60 Y CA -0.693 56.988 58.100 -0.698 0.000 1.050 60 Y CB 2.027 39.941 38.460 -0.910 0.000 1.280 60 Y HN 0.248 nan 8.280 nan 0.000 0.474 61 T N 2.368 116.830 114.554 -0.153 0.000 2.848 61 T HA 0.456 4.819 4.350 0.023 0.000 0.285 61 T C -1.043 173.677 174.700 0.033 0.000 0.995 61 T CA -0.688 61.330 62.100 -0.136 0.000 0.970 61 T CB 0.413 69.190 68.868 -0.152 0.000 0.976 61 T HN 0.279 nan 8.240 nan 0.000 0.441 62 F N 2.162 122.114 119.950 0.004 0.000 2.396 62 F HA 0.555 5.098 4.527 0.027 0.000 0.343 62 F C -0.285 175.542 175.800 0.044 0.000 1.104 62 F CA -0.315 57.783 58.000 0.163 0.000 1.161 62 F CB 0.940 39.950 39.000 0.018 0.000 1.146 62 F HN 0.504 nan 8.300 nan 0.000 0.522 63 W N 3.199 124.784 121.300 0.475 0.000 2.962 63 W HA 0.520 5.191 4.660 0.018 0.000 0.341 63 W C -1.457 175.428 176.519 0.611 0.000 1.155 63 W CA -1.235 56.325 57.345 0.358 0.000 1.165 63 W CB 0.910 30.435 29.460 0.108 0.000 1.435 63 W HN 0.316 nan 8.180 nan 0.000 0.546 64 Y N 1.541 122.187 120.300 0.576 0.000 2.492 64 Y HA 0.691 5.254 4.550 0.022 0.000 0.346 64 Y C -0.662 175.414 175.900 0.294 0.000 0.997 64 Y CA -0.873 57.514 58.100 0.479 0.000 1.025 64 Y CB 1.844 40.534 38.460 0.383 0.000 1.263 64 Y HN 0.411 nan 8.280 nan 0.000 0.454 65 S N 6.213 121.584 115.700 -0.548 0.000 2.546 65 S HA 0.694 5.178 4.470 0.023 0.000 0.274 65 S C -1.620 172.483 174.600 -0.829 0.000 1.121 65 S CA -1.096 56.761 58.200 -0.572 0.000 0.887 65 S CB 2.389 65.459 63.200 -0.218 0.000 1.094 65 S HN 0.908 nan 8.310 nan 0.000 0.474 66 R N 1.382 121.570 120.500 -0.520 0.000 2.538 66 R HA 0.607 4.961 4.340 0.023 0.000 0.292 66 R C -0.696 175.518 176.300 -0.144 0.000 1.008 66 R CA -0.517 55.414 56.100 -0.281 0.000 0.896 66 R CB 1.354 31.566 30.300 -0.147 0.000 1.187 66 R HN 1.076 nan 8.270 nan 0.000 0.440 67 R N 0.415 120.867 120.500 -0.080 0.000 3.015 67 R HA 0.509 4.863 4.340 0.023 0.000 0.258 67 R C -1.225 174.944 176.300 -0.218 0.000 1.172 67 R CA -0.806 55.214 56.100 -0.134 0.000 1.003 67 R CB 1.016 31.224 30.300 -0.155 0.000 1.326 67 R HN 0.540 nan 8.270 nan 0.000 0.449 68 T N -0.767 113.614 114.554 -0.288 0.000 2.932 68 T HA 0.563 4.926 4.350 0.023 0.000 0.289 68 T C -2.537 171.870 174.700 -0.489 0.000 1.039 68 T CA -2.070 59.823 62.100 -0.345 0.000 1.024 68 T CB 1.851 70.624 68.868 -0.158 0.000 1.090 68 T HN 0.456 nan 8.240 nan 0.000 0.496 69 P HA 0.357 nan 4.420 nan 0.000 0.271 69 P C 0.882 178.147 177.300 -0.058 0.000 1.218 69 P CA 0.462 63.460 63.100 -0.170 0.000 0.780 69 P CB 0.501 32.280 31.700 0.133 0.000 0.901 70 G N 1.612 110.415 108.800 0.004 0.000 2.132 70 G HA2 -0.228 3.746 3.960 0.023 0.000 0.234 70 G HA3 -0.228 3.746 3.960 0.023 0.000 0.234 70 G C 0.202 175.101 174.900 -0.001 0.000 0.989 70 G CA -0.416 44.692 45.100 0.013 0.000 0.676 70 G HN 0.597 nan 8.290 nan 0.000 0.522 71 R N 0.606 121.097 120.500 -0.014 0.000 2.491 71 R HA 0.366 4.719 4.340 0.023 0.000 0.283 71 R C -2.315 173.992 176.300 0.012 0.000 1.072 71 R CA -1.342 54.750 56.100 -0.012 0.000 1.048 71 R CB 0.364 30.647 30.300 -0.028 0.000 0.983 71 R HN 0.082 nan 8.270 nan 0.000 0.450 72 P HA 0.035 nan 4.420 nan 0.000 0.265 72 P C -1.057 176.258 177.300 0.024 0.000 1.222 72 P CA 0.317 63.428 63.100 0.019 0.000 0.767 72 P CB 0.743 32.449 31.700 0.011 0.000 0.801 73 T N 1.756 116.333 114.554 0.039 0.000 2.864 73 T HA 0.397 4.760 4.350 0.023 0.000 0.299 73 T C 0.285 175.011 174.700 0.044 0.000 1.011 73 T CA -0.648 61.482 62.100 0.049 0.000 0.975 73 T CB 0.667 69.580 68.868 0.075 0.000 0.962 73 T HN 0.343 nan 8.240 nan 0.000 0.448 74 S N 2.207 117.929 115.700 0.038 0.000 2.713 74 S HA 0.430 4.914 4.470 0.023 0.000 0.277 74 S C 1.550 176.168 174.600 0.031 0.000 1.168 74 S CA -0.694 57.525 58.200 0.032 0.000 0.994 74 S CB 0.973 64.187 63.200 0.024 0.000 1.054 74 S HN 0.385 nan 8.310 nan 0.000 0.555 75 S N 1.249 116.961 115.700 0.019 0.000 2.353 75 S HA -0.144 4.340 4.470 0.023 0.000 0.222 75 S C 2.174 176.790 174.600 0.026 0.000 1.035 75 S CA 1.398 59.602 58.200 0.008 0.000 1.025 75 S CB -0.551 62.652 63.200 0.004 0.000 0.902 75 S HN 0.737 nan 8.310 nan 0.000 0.440 76 Q N 1.441 121.252 119.800 0.019 0.000 2.119 76 Q HA -0.050 4.304 4.340 0.023 0.000 0.201 76 Q C 2.560 178.566 176.000 0.010 0.000 0.972 76 Q CA 1.630 57.441 55.803 0.013 0.000 0.847 76 Q CB -1.142 27.601 28.738 0.008 0.000 0.903 76 Q HN 0.718 nan 8.270 nan 0.000 0.433 77 S N -0.122 115.587 115.700 0.016 0.000 2.368 77 S HA -0.187 4.296 4.470 0.023 0.000 0.224 77 S C 2.045 176.637 174.600 -0.013 0.000 1.029 77 S CA 0.877 59.078 58.200 0.001 0.000 0.988 77 S CB -0.805 62.399 63.200 0.006 0.000 0.838 77 S HN 0.384 nan 8.310 nan 0.000 0.462 78 Y N 2.279 122.520 120.300 -0.099 0.000 2.128 78 Y HA -0.118 4.445 4.550 0.022 0.000 0.284 78 Y C 2.626 178.438 175.900 -0.147 0.000 1.154 78 Y CA 2.150 60.163 58.100 -0.144 0.000 1.149 78 Y CB -0.482 37.849 38.460 -0.214 0.000 0.976 78 Y HN 0.435 nan 8.280 nan 0.000 0.505 79 E N -0.397 119.801 120.200 -0.004 0.000 2.204 79 E HA -0.263 4.101 4.350 0.023 0.000 0.195 79 E C 2.024 178.575 176.600 -0.082 0.000 0.990 79 E CA 1.252 57.618 56.400 -0.056 0.000 0.821 79 E CB -0.097 29.598 29.700 -0.010 0.000 0.750 79 E HN 0.637 nan 8.360 nan 0.000 0.477 80 Q N -0.299 119.454 119.800 -0.079 0.000 2.311 80 Q HA -0.031 4.323 4.340 0.023 0.000 0.203 80 Q C 1.685 177.628 176.000 -0.095 0.000 0.954 80 Q CA 0.497 56.263 55.803 -0.061 0.000 0.885 80 Q CB 0.109 28.823 28.738 -0.040 0.000 0.963 80 Q HN 0.250 nan 8.270 nan 0.000 0.471 81 N N 0.118 118.704 118.700 -0.189 0.000 2.336 81 N HA 0.060 4.814 4.740 0.023 0.000 0.189 81 N C -0.256 175.109 175.510 -0.243 0.000 1.113 81 N CA -0.007 52.913 53.050 -0.217 0.000 0.858 81 N CB 0.572 38.890 38.487 -0.282 0.000 0.970 81 N HN 0.164 nan 8.380 nan 0.000 0.471 82 I N 1.452 121.877 120.570 -0.242 0.000 2.460 82 I HA 0.232 4.415 4.170 0.023 0.000 0.298 82 I C -0.986 175.193 176.117 0.103 0.000 0.989 82 I CA -0.756 60.460 61.300 -0.139 0.000 1.173 82 I CB 1.046 38.841 38.000 -0.342 0.000 1.338 82 I HN -0.044 nan 8.210 nan 0.000 0.456 83 K N 5.877 126.415 120.400 0.230 0.000 2.422 83 K HA 0.478 4.811 4.320 0.023 0.000 0.251 83 K C -1.399 175.285 176.600 0.141 0.000 0.933 83 K CA -0.902 55.505 56.287 0.199 0.000 0.798 83 K CB 1.682 34.270 32.500 0.147 0.000 1.238 83 K HN 0.492 nan 8.250 nan 0.000 0.428 84 Q N 2.321 121.998 119.800 -0.205 0.000 2.313 84 Q HA 0.181 4.535 4.340 0.023 0.000 0.266 84 Q C 0.298 176.160 176.000 -0.230 0.000 0.989 84 Q CA 0.011 55.481 55.803 -0.556 0.000 0.890 84 Q CB 1.084 29.366 28.738 -0.760 0.000 1.200 84 Q HN 0.667 nan 8.270 nan 0.000 0.396 85 I N 0.388 120.846 120.570 -0.187 0.000 2.810 85 I HA 0.209 4.393 4.170 0.023 0.000 0.262 85 I C 0.882 176.888 176.117 -0.184 0.000 1.131 85 I CA 0.317 61.556 61.300 -0.101 0.000 1.453 85 I CB 0.665 38.633 38.000 -0.053 0.000 1.161 85 I HN 0.709 nan 8.210 nan 0.000 0.444 86 G N -0.104 108.497 108.800 -0.331 0.000 2.404 86 G HA2 0.376 4.349 3.960 0.023 0.000 0.298 86 G HA3 0.376 4.349 3.960 0.023 0.000 0.298 86 G C -1.238 173.415 174.900 -0.412 0.000 1.577 86 G CA -0.441 44.357 45.100 -0.504 0.000 0.847 86 G HN -0.179 nan 8.290 nan 0.000 0.598 87 T N 0.717 115.206 114.554 -0.107 0.000 2.863 87 T HA 0.778 5.142 4.350 0.023 0.000 0.285 87 T C -0.852 174.028 174.700 0.301 0.000 1.009 87 T CA -0.312 61.778 62.100 -0.016 0.000 0.989 87 T CB 1.054 69.897 68.868 -0.042 0.000 1.004 87 T HN 0.918 nan 8.240 nan 0.000 0.455 88 F N -0.503 119.586 119.950 0.231 0.000 2.613 88 F HA 0.869 5.413 4.527 0.029 0.000 0.314 88 F C 0.247 176.190 175.800 0.239 0.000 1.075 88 F CA -1.485 56.708 58.000 0.321 0.000 0.945 88 F CB 1.255 40.529 39.000 0.457 0.000 1.310 88 F HN 0.544 nan 8.300 nan 0.000 0.467 89 A N 0.472 123.546 122.820 0.424 0.000 2.390 89 A HA 0.563 4.897 4.320 0.023 0.000 0.225 89 A C 0.213 177.981 177.584 0.307 0.000 1.232 89 A CA 0.625 52.822 52.037 0.266 0.000 0.964 89 A CB -0.486 18.615 19.000 0.170 0.000 1.064 89 A HN 1.011 nan 8.150 nan 0.000 0.525 90 S N -1.918 114.019 115.700 0.395 0.000 2.661 90 S HA 0.517 5.001 4.470 0.023 0.000 0.285 90 S C 0.730 175.534 174.600 0.340 0.000 1.138 90 S CA 0.093 58.481 58.200 0.314 0.000 0.855 90 S CB 1.255 64.599 63.200 0.239 0.000 1.136 90 S HN 0.213 nan 8.310 nan 0.000 0.484 91 V N 1.324 121.408 119.914 0.284 0.000 2.343 91 V HA -0.126 4.007 4.120 0.023 0.000 0.247 91 V C 2.489 178.804 176.094 0.368 0.000 1.051 91 V CA 2.364 64.823 62.300 0.265 0.000 1.036 91 V CB -1.246 30.734 31.823 0.261 0.000 0.654 91 V HN 0.895 nan 8.190 nan 0.000 0.451 92 E N -0.006 120.402 120.200 0.348 0.000 2.106 92 E HA -0.200 4.164 4.350 0.023 0.000 0.192 92 E C 2.293 179.039 176.600 0.244 0.000 0.984 92 E CA 1.099 57.693 56.400 0.324 0.000 0.806 92 E CB -0.308 29.533 29.700 0.234 0.000 0.750 92 E HN 0.655 nan 8.360 nan 0.000 0.458 93 Q N -0.627 119.308 119.800 0.225 0.000 2.084 93 Q HA -0.146 4.207 4.340 0.023 0.000 0.202 93 Q C 1.968 178.044 176.000 0.126 0.000 0.978 93 Q CA 1.198 57.120 55.803 0.199 0.000 0.844 93 Q CB -0.278 28.663 28.738 0.339 0.000 0.898 93 Q HN 0.309 nan 8.270 nan 0.000 0.426 94 F N -0.026 119.772 119.950 -0.253 0.000 2.065 94 F HA -0.263 4.278 4.527 0.023 0.000 0.298 94 F C 1.447 177.078 175.800 -0.282 0.000 1.112 94 F CA 1.728 59.218 58.000 -0.850 0.000 1.212 94 F CB -0.583 37.778 39.000 -1.065 0.000 0.975 94 F HN 0.087 nan 8.300 nan 0.000 0.476 95 W N 0.657 121.773 121.300 -0.308 0.000 2.402 95 W HA -0.073 4.603 4.660 0.026 0.000 0.286 95 W C 2.832 179.225 176.519 -0.211 0.000 1.221 95 W CA 1.264 58.407 57.345 -0.338 0.000 1.257 95 W CB -0.436 28.983 29.460 -0.068 0.000 1.120 95 W HN -0.050 nan 8.180 nan 0.000 0.551 96 R N -0.071 120.470 120.500 0.067 0.000 2.091 96 R HA -0.199 4.154 4.340 0.023 0.000 0.238 96 R C 1.853 178.110 176.300 -0.072 0.000 1.136 96 R CA 1.821 57.911 56.100 -0.017 0.000 0.959 96 R CB -0.732 29.473 30.300 -0.158 0.000 0.856 96 R HN 0.187 nan 8.270 nan 0.000 0.437 97 F N -1.232 118.701 119.950 -0.028 0.000 2.118 97 F HA -0.153 4.389 4.527 0.024 0.000 0.293 97 F C 2.267 177.947 175.800 -0.200 0.000 1.102 97 F CA 1.160 59.114 58.000 -0.078 0.000 1.247 97 F CB -0.626 38.369 39.000 -0.007 0.000 1.017 97 F HN 0.039 nan 8.300 nan 0.000 0.475 98 Y N 1.224 121.347 120.300 -0.296 0.000 2.181 98 Y HA -0.248 4.316 4.550 0.024 0.000 0.288 98 Y C 2.675 178.458 175.900 -0.195 0.000 1.146 98 Y CA 1.386 59.214 58.100 -0.452 0.000 1.164 98 Y CB -0.729 37.120 38.460 -1.017 0.000 0.982 98 Y HN 0.068 nan 8.280 nan 0.000 0.515 99 S N -1.730 113.891 115.700 -0.131 0.000 2.474 99 S HA -0.180 4.303 4.470 0.023 0.000 0.235 99 S C 1.058 175.413 174.600 -0.408 0.000 0.997 99 S CA 1.484 59.553 58.200 -0.219 0.000 0.949 99 S CB -0.768 62.349 63.200 -0.138 0.000 0.766 99 S HN 0.688 nan 8.310 nan 0.000 0.517 100 H N -0.388 118.579 119.070 -0.170 0.000 2.652 100 H HA 0.490 5.059 4.556 0.022 0.000 0.274 100 H C 0.195 175.422 175.328 -0.167 0.000 1.021 100 H CA -0.225 55.738 56.048 -0.141 0.000 1.187 100 H CB 0.193 29.891 29.762 -0.106 0.000 1.505 100 H HN 0.330 nan 8.280 nan 0.000 0.530 101 M N 0.979 120.467 119.600 -0.188 0.000 2.314 101 M HA 0.199 4.693 4.480 0.023 0.000 0.342 101 M C -0.236 175.977 176.300 -0.145 0.000 1.171 101 M CA -0.796 54.372 55.300 -0.221 0.000 1.098 101 M CB 1.969 34.298 32.600 -0.452 0.000 1.559 101 M HN -0.118 nan 8.290 nan 0.000 0.459 102 V N 3.831 123.737 119.914 -0.013 0.000 2.673 102 V HA 0.010 4.144 4.120 0.023 0.000 0.303 102 V C 0.608 176.801 176.094 0.164 0.000 1.046 102 V CA 0.206 62.546 62.300 0.068 0.000 1.126 102 V CB -0.117 31.770 31.823 0.107 0.000 0.934 102 V HN 0.781 nan 8.190 nan 0.000 0.487 103 R N 6.566 127.127 120.500 0.102 0.000 2.543 103 R HA 0.154 4.508 4.340 0.023 0.000 0.277 103 R C -1.374 175.039 176.300 0.188 0.000 1.074 103 R CA -1.295 54.908 56.100 0.172 0.000 1.076 103 R CB 0.349 30.715 30.300 0.110 0.000 0.993 103 R HN 0.517 nan 8.270 nan 0.000 0.459 104 P HA -0.156 nan 4.420 nan 0.000 0.218 104 P C 1.140 178.400 177.300 -0.066 0.000 1.148 104 P CA 1.372 64.446 63.100 -0.045 0.000 0.822 104 P CB 0.025 31.636 31.700 -0.147 0.000 0.784 105 G N -0.109 108.699 108.800 0.013 0.000 2.535 105 G HA2 -0.183 3.791 3.960 0.023 0.000 0.218 105 G HA3 -0.183 3.791 3.960 0.023 0.000 0.218 105 G C 0.896 175.788 174.900 -0.014 0.000 1.122 105 G CA 0.573 45.672 45.100 -0.001 0.000 0.769 105 G HN 0.216 nan 8.290 nan 0.000 0.549 106 D N -0.351 120.045 120.400 -0.006 0.000 2.398 106 D HA 0.165 4.819 4.640 0.023 0.000 0.210 106 D C 0.997 177.282 176.300 -0.026 0.000 1.094 106 D CA -0.215 53.780 54.000 -0.009 0.000 0.839 106 D CB 0.580 41.385 40.800 0.009 0.000 0.963 106 D HN 0.221 nan 8.370 nan 0.000 0.506 107 L N 1.394 122.579 121.223 -0.063 0.000 2.439 107 L HA 0.167 4.521 4.340 0.023 0.000 0.269 107 L C 1.046 177.880 176.870 -0.059 0.000 1.179 107 L CA 0.040 54.830 54.840 -0.083 0.000 0.828 107 L CB 0.778 42.721 42.059 -0.192 0.000 1.106 107 L HN -0.038 nan 8.230 nan 0.000 0.467 108 T N -0.484 114.054 114.554 -0.026 0.000 2.929 108 T HA 0.755 5.119 4.350 0.023 0.000 0.284 108 T C 0.258 174.955 174.700 -0.004 0.000 1.014 108 T CA -0.023 62.071 62.100 -0.010 0.000 1.051 108 T CB 1.831 70.705 68.868 0.010 0.000 1.028 108 T HN 1.072 nan 8.240 nan 0.000 0.485 109 G N 1.017 109.823 108.800 0.010 0.000 2.760 109 G HA2 -0.183 3.791 3.960 0.023 0.000 0.246 109 G HA3 -0.183 3.791 3.960 0.023 0.000 0.246 109 G C -0.490 174.413 174.900 0.004 0.000 1.359 109 G CA -0.133 44.984 45.100 0.029 0.000 0.861 109 G HN 1.431 nan 8.290 nan 0.000 0.541 110 H N 0.646 119.659 119.070 -0.095 0.000 3.008 110 H HA 0.619 5.189 4.556 0.022 0.000 0.268 110 H C 0.227 175.443 175.328 -0.187 0.000 1.323 110 H CA 0.501 56.458 56.048 -0.153 0.000 1.401 110 H CB -0.127 29.563 29.762 -0.120 0.000 1.556 110 H HN 0.569 nan 8.280 nan 0.000 0.502 111 S N 3.597 119.163 115.700 -0.224 0.000 2.595 111 S HA 0.387 4.871 4.470 0.023 0.000 0.281 111 S C -1.366 172.997 174.600 -0.396 0.000 1.117 111 S CA -0.940 57.084 58.200 -0.292 0.000 0.873 111 S CB 1.917 64.981 63.200 -0.226 0.000 1.108 111 S HN 0.706 nan 8.310 nan 0.000 0.477 112 D N 0.119 120.241 120.400 -0.464 0.000 2.753 112 D HA 0.516 5.170 4.640 0.023 0.000 0.224 112 D C -1.450 174.581 176.300 -0.449 0.000 1.213 112 D CA -0.320 53.381 54.000 -0.498 0.000 0.833 112 D CB 0.985 41.502 40.800 -0.472 0.000 1.607 112 D HN 0.343 nan 8.370 nan 0.000 0.463 113 F N 0.747 120.458 119.950 -0.399 0.000 2.492 113 F HA 0.484 5.024 4.527 0.022 0.000 0.327 113 F C 0.459 176.085 175.800 -0.291 0.000 1.079 113 F CA -0.782 57.128 58.000 -0.149 0.000 0.967 113 F CB 1.572 40.498 39.000 -0.123 0.000 1.169 113 F HN 0.109 nan 8.300 nan 0.000 0.472 114 H N 3.242 122.665 119.070 0.589 0.000 2.679 114 H HA 0.461 5.031 4.556 0.023 0.000 0.360 114 H C -1.512 174.283 175.328 0.780 0.000 1.105 114 H CA -0.991 55.399 56.048 0.570 0.000 1.196 114 H CB 2.984 32.887 29.762 0.234 0.000 1.636 114 H HN 0.377 nan 8.280 nan 0.000 0.531 115 L N 3.505 125.207 121.223 0.797 0.000 2.415 115 L HA 0.436 4.790 4.340 0.023 0.000 0.268 115 L C -1.936 175.112 176.870 0.297 0.000 0.984 115 L CA -0.344 54.744 54.840 0.414 0.000 0.853 115 L CB 0.460 42.523 42.059 0.007 0.000 1.215 115 L HN 0.364 nan 8.230 nan 0.000 0.419 116 F N 2.625 122.703 119.950 0.214 0.000 2.577 116 F HA 0.535 5.071 4.527 0.014 0.000 0.318 116 F C 0.413 176.243 175.800 0.049 0.000 1.065 116 F CA -0.862 57.202 58.000 0.106 0.000 0.929 116 F CB 1.794 40.781 39.000 -0.021 0.000 1.237 116 F HN 0.261 nan 8.300 nan 0.000 0.468 117 K N 1.443 121.795 120.400 -0.080 0.000 2.550 117 K HA -0.064 4.270 4.320 0.023 0.000 0.280 117 K C 0.112 176.629 176.600 -0.139 0.000 0.987 117 K CA 0.281 56.315 56.287 -0.423 0.000 1.048 117 K CB 0.305 32.508 32.500 -0.494 0.000 0.879 117 K HN 0.617 nan 8.250 nan 0.000 0.491 118 E N 0.788 120.868 120.200 -0.201 0.000 2.465 118 E HA -0.096 4.268 4.350 0.023 0.000 0.260 118 E C 0.801 177.394 176.600 -0.013 0.000 0.980 118 E CA 0.939 57.300 56.400 -0.066 0.000 0.927 118 E CB 0.181 29.822 29.700 -0.098 0.000 0.934 118 E HN 0.771 nan 8.360 nan 0.000 0.459 119 G N 4.048 112.882 108.800 0.056 0.000 2.195 119 G HA2 -0.255 3.719 3.960 0.023 0.000 0.246 119 G HA3 -0.255 3.719 3.960 0.023 0.000 0.246 119 G C 0.217 175.155 174.900 0.063 0.000 0.984 119 G CA 0.157 45.290 45.100 0.056 0.000 0.633 119 G HN 0.549 nan 8.290 nan 0.000 0.525 120 I N 1.767 122.386 120.570 0.081 0.000 2.328 120 I HA 0.305 4.488 4.170 0.023 0.000 0.287 120 I C 0.489 176.565 176.117 -0.069 0.000 1.012 120 I CA -0.723 60.609 61.300 0.054 0.000 1.195 120 I CB 1.293 39.371 38.000 0.130 0.000 1.350 120 I HN -0.063 nan 8.210 nan 0.000 0.464 121 K N 7.632 127.902 120.400 -0.217 0.000 2.326 121 K HA 0.201 4.535 4.320 0.023 0.000 0.275 121 K C -1.997 173.998 176.600 -1.007 0.000 1.018 121 K CA -1.357 54.551 56.287 -0.632 0.000 0.962 121 K CB 0.554 32.799 32.500 -0.424 0.000 0.953 121 K HN 0.306 nan 8.250 nan 0.000 0.475 122 P HA 0.045 nan 4.420 nan 0.000 0.228 122 P C -0.920 175.723 177.300 -1.097 0.000 1.748 122 P CA 0.443 62.339 63.100 -2.006 0.000 0.909 122 P CB 0.014 30.413 31.700 -2.168 0.000 1.882 123 M N -0.918 118.296 119.600 -0.643 0.000 2.457 123 M HA 0.322 4.816 4.480 0.023 0.000 0.300 123 M C 0.520 176.776 176.300 -0.074 0.000 1.141 123 M CA -0.893 54.166 55.300 -0.402 0.000 0.901 123 M CB 1.966 34.348 32.600 -0.364 0.000 1.687 123 M HN -0.125 nan 8.290 nan 0.000 0.449 124 W N 0.585 121.793 121.300 -0.154 0.000 2.325 124 W HA -0.135 4.534 4.660 0.016 0.000 0.299 124 W C 1.378 177.829 176.519 -0.114 0.000 1.215 124 W CA 1.383 58.582 57.345 -0.243 0.000 1.244 124 W CB -0.874 28.416 29.460 -0.283 0.000 1.140 124 W HN 0.718 nan 8.180 nan 0.000 0.523 125 E N -0.119 120.143 120.200 0.104 0.000 2.338 125 E HA -0.109 4.255 4.350 0.023 0.000 0.197 125 E C 0.811 177.432 176.600 0.034 0.000 1.007 125 E CA 0.539 56.974 56.400 0.058 0.000 0.849 125 E CB -0.320 29.388 29.700 0.014 0.000 0.774 125 E HN 0.036 nan 8.360 nan 0.000 0.506 126 D N 0.468 120.879 120.400 0.018 0.000 2.414 126 D HA -0.083 4.570 4.640 0.023 0.000 0.242 126 D C 0.361 176.693 176.300 0.053 0.000 1.129 126 D CA 0.015 54.023 54.000 0.013 0.000 0.885 126 D CB 0.911 41.697 40.800 -0.023 0.000 1.198 126 D HN -0.095 nan 8.370 nan 0.000 0.437 127 D N 2.837 123.262 120.400 0.042 0.000 2.190 127 D HA -0.155 4.498 4.640 0.023 0.000 0.200 127 D C 1.638 177.978 176.300 0.067 0.000 0.992 127 D CA 1.272 55.301 54.000 0.049 0.000 0.854 127 D CB -0.082 40.740 40.800 0.036 0.000 0.936 127 D HN 0.540 nan 8.370 nan 0.000 0.462 128 A N 0.200 123.066 122.820 0.077 0.000 2.066 128 A HA -0.096 4.238 4.320 0.023 0.000 0.218 128 A C 1.753 179.433 177.584 0.161 0.000 1.157 128 A CA 0.988 53.085 52.037 0.100 0.000 0.670 128 A CB -0.019 19.037 19.000 0.093 0.000 0.804 128 A HN 0.121 nan 8.150 nan 0.000 0.453 129 N N -0.294 118.522 118.700 0.194 0.000 2.250 129 N HA -0.026 4.728 4.740 0.023 0.000 0.190 129 N C 1.488 177.154 175.510 0.260 0.000 1.116 129 N CA 0.864 54.097 53.050 0.304 0.000 0.881 129 N CB -0.012 38.704 38.487 0.383 0.000 1.006 129 N HN 0.748 nan 8.380 nan 0.000 0.491 130 K N 0.822 121.315 120.400 0.154 0.000 2.113 130 K HA -0.050 4.284 4.320 0.023 0.000 0.208 130 K C 0.509 177.153 176.600 0.073 0.000 1.047 130 K CA 1.200 57.550 56.287 0.105 0.000 0.928 130 K CB -0.119 32.420 32.500 0.065 0.000 0.716 130 K HN -0.018 nan 8.250 nan 0.000 0.446 131 N N 1.133 119.873 118.700 0.066 0.000 2.268 131 N HA 0.094 4.848 4.740 0.023 0.000 0.204 131 N C 0.463 175.974 175.510 0.002 0.000 1.124 131 N CA 0.424 53.486 53.050 0.020 0.000 0.838 131 N CB 1.030 39.527 38.487 0.016 0.000 0.994 131 N HN 0.374 nan 8.380 nan 0.000 0.489 132 G N -1.032 107.795 108.800 0.045 0.000 2.702 132 G HA2 0.709 4.683 3.960 0.023 0.000 0.254 132 G HA3 0.709 4.683 3.960 0.023 0.000 0.254 132 G C -0.034 174.576 174.900 -0.483 0.000 1.380 132 G CA -0.183 44.895 45.100 -0.037 0.000 1.042 132 G HN 0.212 nan 8.290 nan 0.000 0.557 133 G N -1.513 106.854 108.800 -0.723 0.000 2.554 133 G HA2 0.612 4.586 3.960 0.023 0.000 0.306 133 G HA3 0.612 4.586 3.960 0.023 0.000 0.306 133 G C -1.618 172.642 174.900 -1.066 0.000 1.320 133 G CA -0.449 43.837 45.100 -1.356 0.000 0.800 133 G HN 0.911 nan 8.290 nan 0.000 0.481 134 K N -1.195 118.427 120.400 -1.296 0.000 2.498 134 K HA 0.524 4.857 4.320 0.023 0.000 0.254 134 K C -1.833 174.328 176.600 -0.732 0.000 0.933 134 K CA -1.022 54.844 56.287 -0.701 0.000 0.806 134 K CB 2.187 34.372 32.500 -0.525 0.000 1.301 134 K HN 0.460 nan 8.250 nan 0.000 0.432 135 W N 4.044 125.295 121.300 -0.081 0.000 2.316 135 W HA 0.393 5.066 4.660 0.022 0.000 0.311 135 W C 0.261 176.828 176.519 0.080 0.000 1.217 135 W CA -0.561 56.832 57.345 0.080 0.000 1.199 135 W CB 0.925 30.504 29.460 0.199 0.000 1.202 135 W HN 0.566 nan 8.180 nan 0.000 0.528 136 I N 2.167 122.937 120.570 0.333 0.000 2.603 136 I HA 0.725 4.909 4.170 0.023 0.000 0.300 136 I C -0.946 175.334 176.117 0.271 0.000 1.017 136 I CA -1.147 60.311 61.300 0.263 0.000 1.098 136 I CB 1.711 39.814 38.000 0.172 0.000 1.279 136 I HN 0.269 nan 8.210 nan 0.000 0.437 137 I N 4.872 125.577 120.570 0.226 0.000 2.466 137 I HA 0.492 4.676 4.170 0.023 0.000 0.289 137 I C -0.417 175.793 176.117 0.155 0.000 1.026 137 I CA -0.633 60.777 61.300 0.183 0.000 1.078 137 I CB 1.962 40.063 38.000 0.167 0.000 1.249 137 I HN 0.595 nan 8.210 nan 0.000 0.429 138 R N 6.476 127.056 120.500 0.134 0.000 2.346 138 R HA 0.782 5.135 4.340 0.023 0.000 0.311 138 R C -1.237 175.123 176.300 0.099 0.000 0.983 138 R CA -0.723 55.449 56.100 0.120 0.000 0.880 138 R CB 1.679 32.051 30.300 0.121 0.000 1.100 138 R HN 0.488 nan 8.270 nan 0.000 0.453 139 L N 3.109 124.384 121.223 0.087 0.000 2.401 139 L HA 0.534 4.888 4.340 0.023 0.000 0.266 139 L C 0.259 177.161 176.870 0.053 0.000 0.991 139 L CA -1.247 53.636 54.840 0.071 0.000 0.818 139 L CB 2.142 44.245 42.059 0.074 0.000 1.321 139 L HN 0.611 nan 8.230 nan 0.000 0.413 140 R N 1.444 121.970 120.500 0.044 0.000 2.784 140 R HA 0.242 4.596 4.340 0.023 0.000 0.266 140 R C -0.495 175.814 176.300 0.015 0.000 1.044 140 R CA -0.697 55.419 56.100 0.027 0.000 1.151 140 R CB 0.378 30.692 30.300 0.023 0.000 1.037 140 R HN 0.294 nan 8.270 nan 0.000 0.478 141 K N 0.466 120.862 120.400 -0.007 0.000 2.469 141 K HA 0.033 4.367 4.320 0.023 0.000 0.274 141 K C 1.022 177.622 176.600 -0.000 0.000 0.983 141 K CA 1.279 57.555 56.287 -0.017 0.000 0.974 141 K CB 0.673 33.144 32.500 -0.047 0.000 0.913 141 K HN 0.996 nan 8.250 nan 0.000 0.493 142 G N 1.231 110.035 108.800 0.007 0.000 2.194 142 G HA2 -0.237 3.736 3.960 0.023 0.000 0.236 142 G HA3 -0.237 3.736 3.960 0.023 0.000 0.236 142 G C 0.658 175.584 174.900 0.042 0.000 0.987 142 G CA 0.171 45.284 45.100 0.021 0.000 0.635 142 G HN 0.493 nan 8.290 nan 0.000 0.520 143 L N -0.006 121.247 121.223 0.050 0.000 2.575 143 L HA 0.446 4.799 4.340 0.023 0.000 0.228 143 L C 2.983 179.916 176.870 0.104 0.000 1.075 143 L CA 0.981 55.865 54.840 0.072 0.000 0.867 143 L CB -0.334 41.764 42.059 0.066 0.000 1.097 143 L HN 0.261 nan 8.230 nan 0.000 0.485 144 A N 0.283 123.161 122.820 0.096 0.000 1.940 144 A HA -0.184 4.149 4.320 0.023 0.000 0.219 144 A C 2.486 180.198 177.584 0.212 0.000 1.176 144 A CA 2.208 54.323 52.037 0.131 0.000 0.631 144 A CB -0.483 18.552 19.000 0.060 0.000 0.814 144 A HN 0.339 nan 8.150 nan 0.000 0.446 145 S N -0.602 115.211 115.700 0.189 0.000 2.356 145 S HA -0.137 4.347 4.470 0.023 0.000 0.223 145 S C 2.112 176.900 174.600 0.314 0.000 1.032 145 S CA 1.287 59.649 58.200 0.270 0.000 1.005 145 S CB -0.299 63.018 63.200 0.196 0.000 0.867 145 S HN 0.601 nan 8.310 nan 0.000 0.449 146 R N 0.146 120.779 120.500 0.221 0.000 2.075 146 R HA -0.029 4.325 4.340 0.023 0.000 0.232 146 R C 2.518 178.938 176.300 0.199 0.000 1.126 146 R CA 1.355 57.572 56.100 0.195 0.000 0.963 146 R CB -0.744 29.637 30.300 0.135 0.000 0.858 146 R HN 0.393 nan 8.270 nan 0.000 0.435 147 C N -0.207 119.217 119.300 0.208 0.000 2.429 147 C HA -0.135 4.339 4.460 0.023 0.000 0.277 147 C C 2.415 177.572 174.990 0.278 0.000 1.262 147 C CA 0.148 59.289 59.018 0.206 0.000 1.733 147 C CB -1.066 26.791 27.740 0.195 0.000 2.010 147 C HN 0.682 nan 8.230 nan 0.000 0.483 148 W N 1.597 122.984 121.300 0.144 0.000 2.355 148 W HA -0.161 4.511 4.660 0.021 0.000 0.309 148 W C 2.369 178.973 176.519 0.143 0.000 1.206 148 W CA 1.857 59.303 57.345 0.169 0.000 1.284 148 W CB -0.476 29.127 29.460 0.238 0.000 1.145 148 W HN 0.474 nan 8.180 nan 0.000 0.502 149 E N 0.529 120.829 120.200 0.167 0.000 2.051 149 E HA -0.266 4.097 4.350 0.023 0.000 0.192 149 E C 1.866 178.398 176.600 -0.114 0.000 0.991 149 E CA 1.717 58.099 56.400 -0.031 0.000 0.799 149 E CB -0.336 29.490 29.700 0.210 0.000 0.748 149 E HN 0.143 nan 8.360 nan 0.000 0.449 150 N N 0.684 119.382 118.700 -0.003 0.000 2.120 150 N HA -0.172 4.582 4.740 0.023 0.000 0.188 150 N C 1.842 177.307 175.510 -0.075 0.000 1.024 150 N CA 0.797 53.830 53.050 -0.027 0.000 0.852 150 N CB -0.452 38.047 38.487 0.021 0.000 1.003 150 N HN 0.189 nan 8.380 nan 0.000 0.424 151 L N 2.067 123.258 121.223 -0.054 0.000 1.994 151 L HA -0.049 4.305 4.340 0.023 0.000 0.208 151 L C 2.090 178.844 176.870 -0.193 0.000 1.071 151 L CA 1.350 56.171 54.840 -0.032 0.000 0.745 151 L CB -0.875 41.216 42.059 0.053 0.000 0.892 151 L HN 0.274 nan 8.230 nan 0.000 0.431 152 I N -3.525 116.755 120.570 -0.482 0.000 2.439 152 I HA -0.209 3.975 4.170 0.023 0.000 0.251 152 I C 2.204 177.966 176.117 -0.592 0.000 1.139 152 I CA 1.233 62.140 61.300 -0.655 0.000 1.438 152 I CB -0.565 36.835 38.000 -1.000 0.000 1.085 152 I HN 0.229 nan 8.210 nan 0.000 0.427 153 L N 1.624 122.553 121.223 -0.490 0.000 2.083 153 L HA -0.122 4.232 4.340 0.023 0.000 0.209 153 L C 3.118 179.834 176.870 -0.257 0.000 1.083 153 L CA 1.381 55.975 54.840 -0.410 0.000 0.752 153 L CB -0.775 41.133 42.059 -0.252 0.000 0.899 153 L HN 0.373 nan 8.230 nan 0.000 0.433 154 A N -0.279 122.440 122.820 -0.168 0.000 1.873 154 A HA -0.255 4.079 4.320 0.023 0.000 0.215 154 A C 2.332 179.944 177.584 0.046 0.000 1.186 154 A CA 1.785 53.760 52.037 -0.104 0.000 0.616 154 A CB -0.478 18.433 19.000 -0.148 0.000 0.823 154 A HN 0.383 nan 8.150 nan 0.000 0.442 155 M N -0.305 119.367 119.600 0.121 0.000 2.065 155 M HA -0.128 4.366 4.480 0.023 0.000 0.259 155 M C 1.972 178.255 176.300 -0.028 0.000 1.071 155 M CA 1.819 57.193 55.300 0.123 0.000 1.109 155 M CB -0.324 32.203 32.600 -0.121 0.000 1.313 155 M HN 0.408 nan 8.290 nan 0.000 0.408 156 L N -0.599 120.447 121.223 -0.295 0.000 2.079 156 L HA -0.131 4.223 4.340 0.023 0.000 0.210 156 L C 2.358 179.171 176.870 -0.095 0.000 1.081 156 L CA 1.259 55.912 54.840 -0.311 0.000 0.752 156 L CB -1.309 40.387 42.059 -0.605 0.000 0.896 156 L HN 0.534 nan 8.230 nan 0.000 0.433 157 G N -1.451 107.284 108.800 -0.108 0.000 2.848 157 G HA2 -0.073 3.901 3.960 0.023 0.000 0.208 157 G HA3 -0.073 3.901 3.960 0.023 0.000 0.208 157 G C 0.439 175.346 174.900 0.011 0.000 1.152 157 G CA -0.162 44.909 45.100 -0.048 0.000 0.789 157 G HN 0.400 nan 8.290 nan 0.000 0.531 158 E N -0.352 119.896 120.200 0.079 0.000 2.416 158 E HA -0.162 4.202 4.350 0.023 0.000 0.249 158 E C 1.034 177.684 176.600 0.083 0.000 1.124 158 E CA 0.546 57.026 56.400 0.133 0.000 0.732 158 E CB -1.411 28.356 29.700 0.111 0.000 1.286 158 E HN 0.504 nan 8.360 nan 0.000 0.394 159 Q N -1.534 118.280 119.800 0.025 0.000 2.435 159 Q HA 0.055 4.409 4.340 0.023 0.000 0.207 159 Q C 1.772 177.656 176.000 -0.192 0.000 0.956 159 Q CA 0.588 56.312 55.803 -0.132 0.000 0.917 159 Q CB -0.087 28.486 28.738 -0.274 0.000 0.997 159 Q HN 0.438 nan 8.270 nan 0.000 0.497 160 F N 0.027 119.981 119.950 0.007 0.000 2.293 160 F HA 0.017 4.560 4.527 0.027 0.000 0.297 160 F C 0.947 176.762 175.800 0.025 0.000 1.089 160 F CA 0.269 58.278 58.000 0.016 0.000 1.377 160 F CB 0.026 39.043 39.000 0.030 0.000 1.051 160 F HN -0.032 nan 8.300 nan 0.000 0.511 161 M N 0.586 120.302 119.600 0.193 0.000 2.253 161 M HA -0.143 4.351 4.480 0.023 0.000 0.195 161 M C 0.027 176.401 176.300 0.123 0.000 0.512 161 M CA 0.373 55.745 55.300 0.121 0.000 0.442 161 M CB -2.428 30.210 32.600 0.062 0.000 1.189 161 M HN 0.099 nan 8.290 nan 0.000 0.923 162 V N -2.459 117.544 119.914 0.149 0.000 2.838 162 V HA 0.680 4.814 4.120 0.023 0.000 0.363 162 V C 1.449 177.605 176.094 0.103 0.000 1.324 162 V CA 0.583 62.955 62.300 0.119 0.000 1.220 162 V CB 0.171 32.073 31.823 0.132 0.000 1.328 162 V HN 1.211 nan 8.190 nan 0.000 0.595 163 G N 2.252 111.117 108.800 0.107 0.000 2.629 163 G HA2 -0.322 3.652 3.960 0.023 0.000 0.313 163 G HA3 -0.322 3.652 3.960 0.023 0.000 0.313 163 G C 0.535 175.518 174.900 0.138 0.000 1.217 163 G CA 0.820 45.985 45.100 0.107 0.000 0.994 163 G HN 0.552 nan 8.290 nan 0.000 0.549 164 E N 1.393 121.659 120.200 0.110 0.000 2.465 164 E HA 0.135 4.499 4.350 0.023 0.000 0.191 164 E C 2.099 178.709 176.600 0.017 0.000 1.053 164 E CA 0.322 56.779 56.400 0.095 0.000 0.869 164 E CB 0.288 30.040 29.700 0.087 0.000 0.977 164 E HN 0.605 nan 8.360 nan 0.000 0.483 165 E N 0.330 120.550 120.200 0.033 0.000 2.208 165 E HA -0.045 4.319 4.350 0.023 0.000 0.193 165 E C 0.790 177.385 176.600 -0.009 0.000 0.988 165 E CA 0.289 56.703 56.400 0.024 0.000 0.828 165 E CB 0.275 30.004 29.700 0.049 0.000 0.763 165 E HN 0.179 nan 8.360 nan 0.000 0.478 166 I N 0.814 121.345 120.570 -0.065 0.000 2.618 166 I HA -0.119 4.065 4.170 0.023 0.000 0.284 166 I C 1.415 177.437 176.117 -0.157 0.000 1.146 166 I CA 0.072 61.291 61.300 -0.135 0.000 1.425 166 I CB 0.538 38.413 38.000 -0.210 0.000 1.383 166 I HN 0.063 nan 8.210 nan 0.000 0.562 167 C N 4.061 123.297 119.300 -0.108 0.000 2.487 167 C HA 0.550 5.023 4.460 0.023 0.000 0.311 167 C C 1.118 175.804 174.990 -0.507 0.000 1.367 167 C CA 0.435 59.389 59.018 -0.107 0.000 1.865 167 C CB 0.218 28.090 27.740 0.220 0.000 2.277 167 C HN 0.972 nan 8.230 nan 0.000 0.521 168 G N -0.667 107.613 108.800 -0.867 0.000 2.320 168 G HA2 0.583 4.557 3.960 0.023 0.000 0.296 168 G HA3 0.583 4.557 3.960 0.023 0.000 0.296 168 G C -2.180 172.139 174.900 -0.967 0.000 1.306 168 G CA 0.280 44.473 45.100 -1.511 0.000 0.836 168 G HN 0.606 nan 8.290 nan 0.000 0.517 169 A N -1.166 121.303 122.820 -0.586 0.000 2.454 169 A HA 0.930 5.264 4.320 0.023 0.000 0.302 169 A C -1.067 176.742 177.584 0.375 0.000 1.079 169 A CA -0.669 51.375 52.037 0.012 0.000 0.731 169 A CB 2.122 21.161 19.000 0.065 0.000 1.299 169 A HN 1.698 nan 8.150 nan 0.000 0.413 170 V N 0.717 120.900 119.914 0.449 0.000 2.789 170 V HA 0.681 4.815 4.120 0.023 0.000 0.311 170 V C -0.773 175.377 176.094 0.094 0.000 1.073 170 V CA -0.666 61.776 62.300 0.237 0.000 0.921 170 V CB 1.707 33.643 31.823 0.189 0.000 1.009 170 V HN 1.003 nan 8.190 nan 0.000 0.426 171 V N 3.440 123.104 119.914 -0.417 0.000 2.487 171 V HA 0.734 4.868 4.120 0.023 0.000 0.298 171 V C -0.321 175.549 176.094 -0.374 0.000 1.028 171 V CA 0.135 62.201 62.300 -0.390 0.000 0.860 171 V CB 2.260 33.655 31.823 -0.713 0.000 0.991 171 V HN 0.957 nan 8.190 nan 0.000 0.427 172 S N 5.390 120.951 115.700 -0.231 0.000 2.498 172 S HA 0.555 5.039 4.470 0.023 0.000 0.317 172 S C -0.701 173.731 174.600 -0.281 0.000 1.090 172 S CA -0.415 57.623 58.200 -0.270 0.000 1.089 172 S CB 1.568 64.658 63.200 -0.183 0.000 0.997 172 S HN 0.883 nan 8.310 nan 0.000 0.470 173 V N 5.259 124.967 119.914 -0.343 0.000 2.394 173 V HA 0.676 4.810 4.120 0.023 0.000 0.282 173 V C -0.621 175.255 176.094 -0.363 0.000 1.031 173 V CA -0.231 61.896 62.300 -0.288 0.000 0.881 173 V CB 0.920 32.596 31.823 -0.245 0.000 0.982 173 V HN 0.802 nan 8.190 nan 0.000 0.451 174 R N 3.659 123.963 120.500 -0.326 0.000 2.987 174 R HA 0.381 4.734 4.340 0.023 0.000 0.248 174 R C 0.461 176.689 176.300 -0.120 0.000 1.264 174 R CA -0.602 55.242 56.100 -0.425 0.000 1.026 174 R CB 0.344 30.121 30.300 -0.872 0.000 1.286 174 R HN 0.698 nan 8.270 nan 0.000 0.483 175 F N 1.437 121.299 119.950 -0.146 0.000 2.075 175 F HA -0.132 4.409 4.527 0.022 0.000 0.297 175 F C 1.324 177.133 175.800 0.015 0.000 1.113 175 F CA 2.061 60.055 58.000 -0.011 0.000 1.218 175 F CB 0.339 39.385 39.000 0.078 0.000 0.984 175 F HN 0.412 nan 8.300 nan 0.000 0.472 176 Q N -0.428 119.371 119.800 -0.002 0.000 2.118 176 Q HA 0.188 4.542 4.340 0.023 0.000 0.219 176 Q C -0.893 175.102 176.000 -0.008 0.000 0.794 176 Q CA -0.176 55.560 55.803 -0.112 0.000 1.035 176 Q CB 0.755 29.477 28.738 -0.027 0.000 1.177 176 Q HN 0.589 nan 8.270 nan 0.000 0.478 177 E N -1.059 119.151 120.200 0.016 0.000 2.429 177 E HA 0.358 4.722 4.350 0.023 0.000 0.280 177 E C -1.615 174.975 176.600 -0.016 0.000 1.068 177 E CA -0.897 55.521 56.400 0.030 0.000 0.837 177 E CB 1.349 31.112 29.700 0.106 0.000 1.357 177 E HN -0.210 nan 8.360 nan 0.000 0.455 178 D N 0.435 120.834 120.400 -0.002 0.000 2.419 178 D HA 0.588 5.242 4.640 0.023 0.000 0.234 178 D C -0.761 175.554 176.300 0.025 0.000 1.014 178 D CA -0.417 53.564 54.000 -0.032 0.000 0.919 178 D CB 1.990 42.770 40.800 -0.034 0.000 1.366 178 D HN 0.359 nan 8.370 nan 0.000 0.490 179 I N 0.875 121.454 120.570 0.016 0.000 2.582 179 I HA 0.377 4.561 4.170 0.023 0.000 0.292 179 I C -0.301 175.877 176.117 0.101 0.000 1.066 179 I CA -0.777 60.574 61.300 0.085 0.000 1.053 179 I CB 1.924 39.993 38.000 0.115 0.000 1.241 179 I HN 0.242 nan 8.210 nan 0.000 0.421 180 I N 1.440 122.110 120.570 0.166 0.000 2.474 180 I HA 0.862 5.046 4.170 0.023 0.000 0.294 180 I C -0.549 175.734 176.117 0.278 0.000 1.005 180 I CA -0.265 61.174 61.300 0.232 0.000 1.113 180 I CB 2.049 40.218 38.000 0.281 0.000 1.289 180 I HN 0.403 nan 8.210 nan 0.000 0.436 181 S N 5.823 121.726 115.700 0.339 0.000 2.569 181 S HA 0.695 5.179 4.470 0.023 0.000 0.280 181 S C -0.839 174.017 174.600 0.427 0.000 1.111 181 S CA -0.639 57.801 58.200 0.399 0.000 0.887 181 S CB 2.274 65.771 63.200 0.496 0.000 1.095 181 S HN 0.720 nan 8.310 nan 0.000 0.476 182 I N 1.741 122.566 120.570 0.426 0.000 2.499 182 I HA 0.525 4.708 4.170 0.023 0.000 0.288 182 I C -1.904 174.477 176.117 0.440 0.000 1.048 182 I CA -0.640 60.854 61.300 0.323 0.000 1.062 182 I CB 0.941 38.998 38.000 0.096 0.000 1.238 182 I HN 0.620 nan 8.210 nan 0.000 0.426 183 W N 7.457 128.766 121.300 0.014 0.000 2.417 183 W HA 0.447 5.115 4.660 0.013 0.000 0.317 183 W C -0.077 176.459 176.519 0.029 0.000 1.121 183 W CA -0.610 56.793 57.345 0.097 0.000 1.208 183 W CB 0.938 30.546 29.460 0.246 0.000 1.253 183 W HN 0.471 nan 8.180 nan 0.000 0.533 184 N N 1.160 120.013 118.700 0.254 0.000 2.469 184 N HA 0.367 5.121 4.740 0.023 0.000 0.286 184 N C 0.214 175.822 175.510 0.163 0.000 1.275 184 N CA -0.699 52.452 53.050 0.168 0.000 0.790 184 N CB 1.839 40.407 38.487 0.134 0.000 1.446 184 N HN 0.322 nan 8.380 nan 0.000 0.501 185 K N -0.363 120.108 120.400 0.118 0.000 2.062 185 K HA 0.045 4.379 4.320 0.023 0.000 0.205 185 K C 0.004 176.650 176.600 0.076 0.000 1.051 185 K CA 1.188 57.540 56.287 0.109 0.000 0.941 185 K CB -0.042 32.501 32.500 0.073 0.000 0.719 185 K HN 0.581 nan 8.250 nan 0.000 0.440 186 T N 0.671 115.257 114.554 0.052 0.000 2.912 186 T HA 0.341 4.704 4.350 0.023 0.000 0.326 186 T C 0.496 175.198 174.700 0.004 0.000 1.080 186 T CA -0.460 61.653 62.100 0.022 0.000 1.000 186 T CB 1.623 70.499 68.868 0.014 0.000 1.008 186 T HN 0.128 nan 8.240 nan 0.000 0.473 187 A N 2.673 125.490 122.820 -0.006 0.000 1.972 187 A HA -0.081 4.253 4.320 0.023 0.000 0.219 187 A C 2.340 179.865 177.584 -0.097 0.000 1.169 187 A CA 1.812 53.847 52.037 -0.003 0.000 0.635 187 A CB -0.562 18.441 19.000 0.006 0.000 0.810 187 A HN 0.778 nan 8.150 nan 0.000 0.446 188 S N -0.549 115.109 115.700 -0.071 0.000 2.522 188 S HA -0.039 4.445 4.470 0.023 0.000 0.227 188 S C 0.580 175.134 174.600 -0.076 0.000 0.986 188 S CA 0.529 58.683 58.200 -0.077 0.000 0.929 188 S CB -0.289 62.880 63.200 -0.051 0.000 0.769 188 S HN 0.447 nan 8.310 nan 0.000 0.529 189 D N 2.037 122.395 120.400 -0.069 0.000 2.435 189 D HA 0.183 4.836 4.640 0.023 0.000 0.230 189 D C 0.936 177.196 176.300 -0.067 0.000 1.215 189 D CA -0.030 53.941 54.000 -0.048 0.000 0.947 189 D CB 0.560 41.350 40.800 -0.017 0.000 1.048 189 D HN 0.405 nan 8.370 nan 0.000 0.512 190 Q N 2.131 121.892 119.800 -0.064 0.000 2.119 190 Q HA -0.131 4.223 4.340 0.023 0.000 0.201 190 Q C 1.983 177.971 176.000 -0.020 0.000 0.972 190 Q CA 1.479 57.244 55.803 -0.064 0.000 0.847 190 Q CB 0.073 28.781 28.738 -0.050 0.000 0.903 190 Q HN 0.592 nan 8.270 nan 0.000 0.433 191 A N 0.515 123.332 122.820 -0.005 0.000 1.883 191 A HA -0.212 4.122 4.320 0.023 0.000 0.217 191 A C 2.250 179.855 177.584 0.035 0.000 1.186 191 A CA 1.983 54.029 52.037 0.015 0.000 0.624 191 A CB -0.973 18.036 19.000 0.015 0.000 0.822 191 A HN 0.309 nan 8.150 nan 0.000 0.444 192 T N 0.079 114.654 114.554 0.034 0.000 2.674 192 T HA -0.147 4.216 4.350 0.023 0.000 0.265 192 T C 2.241 177.004 174.700 0.105 0.000 1.039 192 T CA 2.429 64.568 62.100 0.065 0.000 1.150 192 T CB -0.706 68.194 68.868 0.053 0.000 0.864 192 T HN 0.832 nan 8.240 nan 0.000 0.427 193 T N 0.893 115.481 114.554 0.057 0.000 2.867 193 T HA 0.064 4.428 4.350 0.023 0.000 0.268 193 T C 2.217 177.111 174.700 0.325 0.000 1.057 193 T CA 1.121 63.314 62.100 0.154 0.000 1.136 193 T CB -0.523 68.155 68.868 -0.316 0.000 0.874 193 T HN 0.316 nan 8.240 nan 0.000 0.466 194 A N 2.152 125.065 122.820 0.155 0.000 1.898 194 A HA 0.030 4.364 4.320 0.023 0.000 0.216 194 A C 2.459 180.079 177.584 0.060 0.000 1.181 194 A CA 1.830 53.934 52.037 0.112 0.000 0.620 194 A CB -0.749 18.286 19.000 0.059 0.000 0.819 194 A HN 0.475 nan 8.150 nan 0.000 0.442 195 R N 0.455 121.001 120.500 0.078 0.000 2.091 195 R HA -0.063 4.291 4.340 0.023 0.000 0.238 195 R C 1.715 178.082 176.300 0.111 0.000 1.136 195 R CA 1.980 58.124 56.100 0.073 0.000 0.959 195 R CB -0.867 29.486 30.300 0.090 0.000 0.856 195 R HN 0.555 nan 8.270 nan 0.000 0.437 196 I N 0.225 120.911 120.570 0.194 0.000 2.179 196 I HA -0.276 3.908 4.170 0.023 0.000 0.242 196 I C 2.739 178.850 176.117 -0.009 0.000 1.088 196 I CA 1.627 63.098 61.300 0.285 0.000 1.357 196 I CB -0.439 37.772 38.000 0.351 0.000 1.051 196 I HN 0.260 nan 8.210 nan 0.000 0.409 197 R N 1.114 121.408 120.500 -0.343 0.000 2.083 197 R HA -0.220 4.134 4.340 0.023 0.000 0.237 197 R C 1.845 177.934 176.300 -0.352 0.000 1.137 197 R CA 2.296 57.931 56.100 -0.775 0.000 0.951 197 R CB -0.285 29.462 30.300 -0.920 0.000 0.851 197 R HN 0.319 nan 8.270 nan 0.000 0.434 198 D N -0.428 119.857 120.400 -0.192 0.000 2.144 198 D HA -0.109 4.545 4.640 0.023 0.000 0.199 198 D C 1.790 178.011 176.300 -0.132 0.000 0.984 198 D CA 1.668 55.589 54.000 -0.132 0.000 0.834 198 D CB -0.434 40.317 40.800 -0.082 0.000 0.955 198 D HN 0.296 nan 8.370 nan 0.000 0.465 199 T N 1.243 115.720 114.554 -0.128 0.000 2.746 199 T HA -0.060 4.304 4.350 0.023 0.000 0.267 199 T C 2.256 176.816 174.700 -0.233 0.000 1.039 199 T CA 0.497 62.445 62.100 -0.253 0.000 1.142 199 T CB -0.275 68.311 68.868 -0.470 0.000 0.866 199 T HN 0.117 nan 8.240 nan 0.000 0.444 200 L N 0.522 121.690 121.223 -0.091 0.000 2.042 200 L HA -0.143 4.211 4.340 0.023 0.000 0.210 200 L C 2.882 179.708 176.870 -0.073 0.000 1.076 200 L CA 1.502 56.323 54.840 -0.032 0.000 0.749 200 L CB -0.527 41.526 42.059 -0.011 0.000 0.893 200 L HN 0.174 nan 8.230 nan 0.000 0.432 201 R N -0.299 120.137 120.500 -0.107 0.000 2.096 201 R HA -0.140 4.213 4.340 0.023 0.000 0.235 201 R C 2.411 178.665 176.300 -0.075 0.000 1.127 201 R CA 1.181 57.231 56.100 -0.084 0.000 0.968 201 R CB -0.300 29.944 30.300 -0.094 0.000 0.861 201 R HN 0.400 nan 8.270 nan 0.000 0.440 202 R N 0.275 120.714 120.500 -0.102 0.000 2.090 202 R HA -0.064 4.290 4.340 0.023 0.000 0.228 202 R C 2.262 178.503 176.300 -0.098 0.000 1.110 202 R CA 1.604 57.643 56.100 -0.102 0.000 0.973 202 R CB -0.077 30.146 30.300 -0.129 0.000 0.869 202 R HN 0.238 nan 8.270 nan 0.000 0.440 203 V N -2.076 117.769 119.914 -0.116 0.000 3.644 203 V HA 0.275 4.409 4.120 0.023 0.000 0.267 203 V C 0.667 176.735 176.094 -0.043 0.000 1.277 203 V CA 0.199 62.439 62.300 -0.100 0.000 1.096 203 V CB -0.020 31.704 31.823 -0.164 0.000 0.828 203 V HN -0.033 nan 8.190 nan 0.000 0.446 204 L N 1.970 123.179 121.223 -0.023 0.000 2.325 204 L HA 0.587 4.941 4.340 0.023 0.000 0.278 204 L C -0.557 176.320 176.870 0.012 0.000 1.023 204 L CA -0.504 54.345 54.840 0.014 0.000 0.811 204 L CB 1.548 43.631 42.059 0.040 0.000 1.249 204 L HN 0.147 nan 8.230 nan 0.000 0.431 205 N N 4.719 123.435 118.700 0.027 0.000 2.558 205 N HA 0.385 5.139 4.740 0.023 0.000 0.233 205 N C -0.809 174.722 175.510 0.034 0.000 1.038 205 N CA -0.172 52.893 53.050 0.024 0.000 0.934 205 N CB 1.187 39.690 38.487 0.027 0.000 1.175 205 N HN 0.397 nan 8.380 nan 0.000 0.512 206 L N 2.325 123.565 121.223 0.028 0.000 2.343 206 L HA 0.496 4.850 4.340 0.023 0.000 0.275 206 L C -1.799 175.090 176.870 0.031 0.000 1.056 206 L CA -1.838 53.023 54.840 0.036 0.000 0.804 206 L CB 0.623 42.702 42.059 0.033 0.000 1.203 206 L HN 0.118 nan 8.230 nan 0.000 0.440 207 P HA 0.128 nan 4.420 nan 0.000 0.268 207 P C -2.482 174.834 177.300 0.027 0.000 1.208 207 P CA -0.812 62.306 63.100 0.031 0.000 0.777 207 P CB -0.221 31.500 31.700 0.035 0.000 0.875 208 P HA -0.065 nan 4.420 nan 0.000 0.266 208 P C 0.465 177.780 177.300 0.025 0.000 1.195 208 P CA 0.566 63.678 63.100 0.020 0.000 0.768 208 P CB 0.102 31.812 31.700 0.017 0.000 0.838 209 N N -0.274 118.441 118.700 0.025 0.000 2.882 209 N HA -0.150 4.604 4.740 0.023 0.000 0.249 209 N C -1.052 174.481 175.510 0.038 0.000 1.079 209 N CA 0.295 53.363 53.050 0.029 0.000 0.800 209 N CB -1.405 37.098 38.487 0.028 0.000 1.124 209 N HN 0.350 nan 8.380 nan 0.000 0.557 210 T N 2.264 116.841 114.554 0.039 0.000 2.752 210 T HA 0.353 4.717 4.350 0.023 0.000 0.295 210 T C 0.861 175.596 174.700 0.060 0.000 0.923 210 T CA -0.015 62.115 62.100 0.051 0.000 1.112 210 T CB 0.558 69.457 68.868 0.051 0.000 0.884 210 T HN 0.176 nan 8.240 nan 0.000 0.525 211 I N 4.425 125.040 120.570 0.075 0.000 2.529 211 I HA 0.243 4.426 4.170 0.023 0.000 0.284 211 I C 0.547 176.742 176.117 0.130 0.000 1.082 211 I CA -0.048 61.309 61.300 0.095 0.000 1.406 211 I CB 0.596 38.651 38.000 0.092 0.000 1.405 211 I HN 0.409 nan 8.210 nan 0.000 0.548 212 M N 5.922 125.623 119.600 0.168 0.000 2.436 212 M HA 0.479 4.972 4.480 0.023 0.000 0.331 212 M C -0.540 176.015 176.300 0.426 0.000 1.135 212 M CA -0.464 55.002 55.300 0.278 0.000 0.987 212 M CB 2.076 34.774 32.600 0.162 0.000 1.687 212 M HN 0.500 nan 8.290 nan 0.000 0.445 213 E N 1.579 122.048 120.200 0.449 0.000 2.272 213 E HA 0.352 4.716 4.350 0.023 0.000 0.269 213 E C -2.167 174.480 176.600 0.078 0.000 0.877 213 E CA -0.630 55.930 56.400 0.267 0.000 0.755 213 E CB 2.201 31.974 29.700 0.121 0.000 1.192 213 E HN 0.645 nan 8.360 nan 0.000 0.422 214 Y N 3.335 123.366 120.300 -0.448 0.000 2.328 214 Y HA 0.398 4.960 4.550 0.019 0.000 0.337 214 Y C -0.956 174.656 175.900 -0.480 0.000 1.008 214 Y CA -0.427 57.155 58.100 -0.864 0.000 1.129 214 Y CB 1.026 38.622 38.460 -1.440 0.000 1.185 214 Y HN 0.341 nan 8.280 nan 0.000 0.476 215 K N 4.602 124.454 120.400 -0.914 0.000 2.450 215 K HA 0.259 4.593 4.320 0.023 0.000 0.257 215 K C -0.633 175.462 176.600 -0.842 0.000 0.953 215 K CA -0.837 55.078 56.287 -0.619 0.000 0.844 215 K CB 1.379 33.632 32.500 -0.412 0.000 1.103 215 K HN 0.757 nan 8.250 nan 0.000 0.429 216 T N -0.370 113.860 114.554 -0.540 0.000 2.919 216 T HA 0.069 4.432 4.350 0.023 0.000 0.302 216 T C 1.155 175.509 174.700 -0.577 0.000 1.031 216 T CA -0.292 61.496 62.100 -0.520 0.000 1.127 216 T CB 0.549 69.260 68.868 -0.262 0.000 0.952 216 T HN 0.476 nan 8.240 nan 0.000 0.540 217 H N 2.304 121.047 119.070 -0.544 0.000 2.387 217 H HA -0.061 4.507 4.556 0.019 0.000 0.299 217 H C 2.622 177.482 175.328 -0.780 0.000 1.090 217 H CA 2.121 57.673 56.048 -0.826 0.000 1.332 217 H CB -0.946 28.373 29.762 -0.737 0.000 1.386 217 H HN 0.943 nan 8.280 nan 0.000 0.516 218 T N -0.896 113.440 114.554 -0.363 0.000 2.788 218 T HA -0.133 4.230 4.350 0.023 0.000 0.268 218 T C 1.565 176.082 174.700 -0.306 0.000 1.044 218 T CA 1.481 63.401 62.100 -0.301 0.000 1.139 218 T CB -0.112 68.647 68.868 -0.182 0.000 0.867 218 T HN 0.106 nan 8.240 nan 0.000 0.454 219 D N 1.242 121.461 120.400 -0.301 0.000 2.144 219 D HA 0.010 4.663 4.640 0.023 0.000 0.200 219 D C 2.519 178.638 176.300 -0.301 0.000 0.978 219 D CA 1.048 54.895 54.000 -0.255 0.000 0.833 219 D CB -0.480 40.189 40.800 -0.219 0.000 0.961 219 D HN 0.392 nan 8.370 nan 0.000 0.470 220 S N 0.234 115.670 115.700 -0.440 0.000 2.368 220 S HA -0.090 4.394 4.470 0.023 0.000 0.225 220 S C 2.155 176.422 174.600 -0.554 0.000 1.030 220 S CA 0.486 58.388 58.200 -0.496 0.000 0.999 220 S CB -0.134 62.651 63.200 -0.692 0.000 0.844 220 S HN 0.270 nan 8.310 nan 0.000 0.459 221 I N 1.780 121.912 120.570 -0.729 0.000 2.226 221 I HA -0.240 3.944 4.170 0.023 0.000 0.245 221 I C 2.229 178.233 176.117 -0.188 0.000 1.100 221 I CA 1.417 62.440 61.300 -0.461 0.000 1.374 221 I CB -0.252 37.525 38.000 -0.371 0.000 1.057 221 I HN 0.367 nan 8.210 nan 0.000 0.413 222 K N 0.520 120.810 120.400 -0.183 0.000 2.404 222 K HA 0.117 4.450 4.320 0.023 0.000 0.194 222 K C 0.975 177.524 176.600 -0.086 0.000 1.023 222 K CA -0.011 56.212 56.287 -0.108 0.000 1.094 222 K CB 0.150 32.588 32.500 -0.103 0.000 0.841 222 K HN 0.165 nan 8.250 nan 0.000 0.523 223 M N 3.068 122.609 119.600 -0.099 0.000 2.219 223 M HA 0.209 4.703 4.480 0.023 0.000 0.353 223 M C -2.031 174.249 176.300 -0.033 0.000 1.304 223 M CA -1.701 53.558 55.300 -0.068 0.000 1.115 223 M CB 0.546 33.099 32.600 -0.078 0.000 1.664 223 M HN 0.023 nan 8.290 nan 0.000 0.459 229 P HA 0.288 nan 4.420 nan 0.000 0.270 229 P C -0.577 176.712 177.300 -0.018 0.000 1.223 229 P CA -0.218 62.874 63.100 -0.013 0.000 0.785 229 P CB 0.787 32.480 31.700 -0.011 0.000 0.923 230 Q N 1.097 120.887 119.800 -0.018 0.000 2.364 230 Q HA 0.022 4.376 4.340 0.023 0.000 0.267 230 Q C 0.202 176.187 176.000 -0.025 0.000 0.999 230 Q CA -0.162 55.629 55.803 -0.020 0.000 0.886 230 Q CB 0.627 29.355 28.738 -0.016 0.000 1.243 230 Q HN 0.328 nan 8.270 nan 0.000 0.415 231 R N 4.578 125.059 120.500 -0.032 0.000 2.343 231 R HA 0.047 4.400 4.340 0.023 0.000 0.326 231 R C 0.485 176.775 176.300 -0.016 0.000 1.055 231 R CA 0.071 56.149 56.100 -0.037 0.000 0.961 231 R CB 0.069 30.322 30.300 -0.077 0.000 0.978 231 R HN 0.716 nan 8.270 nan 0.000 0.443 232 L N 4.577 125.785 121.223 -0.025 0.000 2.357 232 L HA 0.164 4.518 4.340 0.023 0.000 0.211 232 L C 0.380 177.215 176.870 -0.058 0.000 1.075 232 L CA 0.427 55.244 54.840 -0.038 0.000 0.830 232 L CB 0.185 42.211 42.059 -0.056 0.000 0.996 232 L HN 0.496 nan 8.230 nan 0.000 0.467 233 L N 0.337 121.512 121.223 -0.079 0.000 2.342 233 L HA 0.479 4.832 4.340 0.023 0.000 0.276 233 L C -1.120 175.807 176.870 0.094 0.000 0.997 233 L CA -0.300 54.421 54.840 -0.198 0.000 0.838 233 L CB 1.939 43.600 42.059 -0.663 0.000 1.224 233 L HN -0.101 nan 8.230 nan 0.000 0.416 234 F N 0.000 119.959 119.950 0.015 0.000 2.286 234 F HA 0.000 4.540 4.527 0.022 0.000 0.279 234 F CA 0.000 58.104 58.000 0.174 0.000 1.383 234 F CB 0.000 39.092 39.000 0.154 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574