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 2oad_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGAL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.101 177.300 -0.332 0.000 1.155 1 P CA 0.000 62.655 63.100 -0.741 0.000 0.800 1 P CB 0.000 31.303 31.700 -0.662 0.000 0.726 2 P HA 0.279 nan 4.420 nan 0.000 0.274 2 P C -1.142 175.946 177.300 -0.353 0.000 1.237 2 P CA 0.070 62.978 63.100 -0.320 0.000 0.793 2 P CB 0.541 32.150 31.700 -0.151 0.000 0.977 3 Y N -0.645 119.636 120.300 -0.032 0.000 2.360 3 Y HA 0.452 4.979 4.550 -0.038 0.000 0.337 3 Y C 0.741 176.562 175.900 -0.132 0.000 1.039 3 Y CA -0.378 57.627 58.100 -0.158 0.000 1.109 3 Y CB 1.634 40.127 38.460 0.054 0.000 1.201 3 Y HN 0.198 nan 8.280 nan 0.000 0.458 4 T N 4.837 119.260 114.554 -0.219 0.000 2.937 4 T HA 0.551 4.873 4.350 -0.047 0.000 0.297 4 T C -0.605 174.016 174.700 -0.130 0.000 0.991 4 T CA -0.533 61.513 62.100 -0.090 0.000 0.990 4 T CB 0.663 69.469 68.868 -0.102 0.000 0.991 4 T HN 0.378 nan 8.240 nan 0.000 0.440 5 I N 3.184 123.823 120.570 0.115 0.000 2.339 5 I HA 0.421 4.563 4.170 -0.047 0.000 0.290 5 I C -0.420 175.782 176.117 0.143 0.000 0.994 5 I CA -0.970 60.434 61.300 0.175 0.000 1.191 5 I CB 1.587 39.721 38.000 0.222 0.000 1.343 5 I HN 0.279 nan 8.210 nan 0.000 0.458 6 V N 7.716 127.692 119.914 0.104 0.000 2.328 6 V HA 0.425 4.517 4.120 -0.047 0.000 0.278 6 V C -0.803 175.367 176.094 0.126 0.000 1.021 6 V CA -0.567 61.782 62.300 0.081 0.000 0.838 6 V CB 0.733 32.581 31.823 0.042 0.000 0.999 6 V HN 0.536 nan 8.190 nan 0.000 0.447 7 Y N 4.353 124.591 120.300 -0.103 0.000 2.689 7 Y HA 0.621 5.146 4.550 -0.042 0.000 0.333 7 Y C -0.756 175.007 175.900 -0.228 0.000 1.208 7 Y CA -2.003 55.985 58.100 -0.186 0.000 1.055 7 Y CB 1.449 39.898 38.460 -0.017 0.000 1.304 7 Y HN 0.459 nan 8.280 nan 0.000 0.455 8 F N 4.204 123.749 119.950 -0.676 0.000 2.485 8 F HA 0.292 4.790 4.527 -0.049 0.000 0.327 8 F C -1.539 174.049 175.800 -0.353 0.000 1.203 8 F CA -1.499 56.175 58.000 -0.544 0.000 1.295 8 F CB 0.157 38.731 39.000 -0.710 0.000 1.191 8 F HN 0.210 nan 8.300 nan 0.000 0.588 9 P HA 0.102 nan 4.420 nan 0.000 0.226 9 P C -0.916 176.405 177.300 0.036 0.000 1.783 9 P CA 0.391 63.517 63.100 0.043 0.000 0.980 9 P CB -0.276 31.451 31.700 0.045 0.000 1.967 10 V N -1.451 118.494 119.914 0.051 0.000 3.182 10 V HA 0.472 4.564 4.120 -0.047 0.000 0.308 10 V C 1.288 177.527 176.094 0.242 0.000 1.240 10 V CA -1.175 61.181 62.300 0.095 0.000 1.063 10 V CB 2.262 34.118 31.823 0.055 0.000 1.076 10 V HN -0.062 nan 8.190 nan 0.000 0.446 11 R N 0.947 121.569 120.500 0.204 0.000 2.051 11 R HA 0.294 4.606 4.340 -0.047 0.000 0.225 11 R C 1.778 178.273 176.300 0.326 0.000 1.155 11 R CA 1.318 57.560 56.100 0.237 0.000 0.945 11 R CB -0.914 29.473 30.300 0.144 0.000 0.840 11 R HN 1.400 nan 8.270 nan 0.000 0.432 12 G N 1.393 110.373 108.800 0.300 0.000 2.684 12 G HA2 -0.419 3.513 3.960 -0.047 0.000 0.342 12 G HA3 -0.419 3.513 3.960 -0.047 0.000 0.342 12 G C 0.563 175.583 174.900 0.199 0.000 1.316 12 G CA 1.056 46.355 45.100 0.333 0.000 0.994 12 G HN 0.412 nan 8.290 nan 0.000 0.541 13 R N -0.701 119.880 120.500 0.134 0.000 2.319 13 R HA 0.263 4.575 4.340 -0.047 0.000 0.204 13 R C 1.721 177.860 176.300 -0.269 0.000 0.954 13 R CA 0.611 56.665 56.100 -0.077 0.000 1.066 13 R CB -0.338 29.917 30.300 -0.074 0.000 0.991 13 R HN 0.389 nan 8.270 nan 0.000 0.486 14 C N -1.203 117.929 119.300 -0.280 0.000 3.188 14 C HA 0.145 4.577 4.460 -0.047 0.000 0.315 14 C C 1.999 176.936 174.990 -0.088 0.000 1.285 14 C CA -0.329 58.526 59.018 -0.272 0.000 1.729 14 C CB 0.424 27.957 27.740 -0.345 0.000 2.257 14 C HN 0.395 nan 8.230 nan 0.000 0.645 15 E N 2.148 122.373 120.200 0.041 0.000 2.153 15 E HA -0.080 4.243 4.350 -0.047 0.000 0.194 15 E C 2.139 178.739 176.600 0.000 0.000 0.988 15 E CA 1.507 57.992 56.400 0.141 0.000 0.811 15 E CB -0.175 29.669 29.700 0.239 0.000 0.746 15 E HN 0.590 nan 8.360 nan 0.000 0.466 16 A N 0.849 123.633 122.820 -0.061 0.000 1.873 16 A HA -0.193 4.099 4.320 -0.047 0.000 0.215 16 A C 2.266 179.685 177.584 -0.275 0.000 1.186 16 A CA 2.135 54.108 52.037 -0.107 0.000 0.616 16 A CB -0.747 18.215 19.000 -0.063 0.000 0.823 16 A HN 0.481 nan 8.150 nan 0.000 0.442 17 M N -1.398 118.001 119.600 -0.334 0.000 2.296 17 M HA -0.064 4.388 4.480 -0.047 0.000 0.265 17 M C 1.944 177.829 176.300 -0.692 0.000 1.064 17 M CA 1.846 56.844 55.300 -0.504 0.000 1.109 17 M CB -0.404 31.882 32.600 -0.523 0.000 1.396 17 M HN 0.225 nan 8.290 nan 0.000 0.430 18 R N 0.613 120.730 120.500 -0.639 0.000 2.073 18 R HA 0.116 4.428 4.340 -0.047 0.000 0.229 18 R C 2.267 177.933 176.300 -1.056 0.000 1.120 18 R CA 1.756 57.327 56.100 -0.882 0.000 0.967 18 R CB -0.345 29.815 30.300 -0.234 0.000 0.862 18 R HN 0.460 nan 8.270 nan 0.000 0.436 19 M N 0.452 119.467 119.600 -0.975 0.000 2.175 19 M HA -0.139 4.313 4.480 -0.047 0.000 0.264 19 M C 2.328 178.108 176.300 -0.867 0.000 1.063 19 M CA 1.358 56.076 55.300 -0.970 0.000 1.119 19 M CB -0.220 32.109 32.600 -0.451 0.000 1.377 19 M HN 0.230 nan 8.290 nan 0.000 0.415 20 L N 0.612 121.165 121.223 -1.116 0.000 2.005 20 L HA -0.209 4.104 4.340 -0.047 0.000 0.207 20 L C 2.209 178.591 176.870 -0.813 0.000 1.072 20 L CA 1.389 55.322 54.840 -1.512 0.000 0.744 20 L CB -0.183 41.158 42.059 -1.196 0.000 0.895 20 L HN 0.255 nan 8.230 nan 0.000 0.433 21 L N -0.228 120.570 121.223 -0.709 0.000 2.083 21 L HA -0.191 4.121 4.340 -0.047 0.000 0.209 21 L C 2.805 179.592 176.870 -0.139 0.000 1.083 21 L CA 1.130 55.696 54.840 -0.457 0.000 0.752 21 L CB -0.782 40.861 42.059 -0.693 0.000 0.899 21 L HN 0.376 nan 8.230 nan 0.000 0.433 22 A N -0.431 122.292 122.820 -0.162 0.000 1.897 22 A HA -0.245 4.047 4.320 -0.047 0.000 0.215 22 A C 1.940 179.526 177.584 0.003 0.000 1.181 22 A CA 1.860 53.954 52.037 0.094 0.000 0.620 22 A CB -0.510 18.531 19.000 0.068 0.000 0.821 22 A HN 0.367 nan 8.150 nan 0.000 0.443 23 D N -1.000 119.329 120.400 -0.118 0.000 2.348 23 D HA -0.052 4.560 4.640 -0.047 0.000 0.216 23 D C 1.362 177.664 176.300 0.004 0.000 0.970 23 D CA 0.650 54.642 54.000 -0.013 0.000 0.889 23 D CB 0.096 40.947 40.800 0.085 0.000 0.912 23 D HN 0.280 nan 8.370 nan 0.000 0.524 24 Q N -0.747 119.028 119.800 -0.042 0.000 2.188 24 Q HA 0.269 4.582 4.340 -0.047 0.000 0.212 24 Q C 1.121 177.146 176.000 0.041 0.000 0.846 24 Q CA 0.354 56.153 55.803 -0.007 0.000 0.989 24 Q CB 0.639 29.345 28.738 -0.053 0.000 1.114 24 Q HN 0.274 nan 8.270 nan 0.000 0.488 25 G N 1.634 110.472 108.800 0.062 0.000 2.225 25 G HA2 -0.248 3.684 3.960 -0.047 0.000 0.267 25 G HA3 -0.248 3.684 3.960 -0.047 0.000 0.267 25 G C 0.040 175.016 174.900 0.127 0.000 1.024 25 G CA 0.271 45.424 45.100 0.089 0.000 0.784 25 G HN 0.195 nan 8.290 nan 0.000 0.507 26 Q N 0.134 120.042 119.800 0.180 0.000 2.222 26 Q HA 0.637 4.949 4.340 -0.047 0.000 0.252 26 Q C 0.499 176.736 176.000 0.395 0.000 0.926 26 Q CA 0.148 56.119 55.803 0.280 0.000 0.899 26 Q CB 1.847 30.790 28.738 0.341 0.000 1.250 26 Q HN 0.724 nan 8.270 nan 0.000 0.441 27 S N 0.512 116.416 115.700 0.341 0.000 2.638 27 S HA 0.828 5.270 4.470 -0.047 0.000 0.298 27 S C -0.878 173.991 174.600 0.449 0.000 1.111 27 S CA -0.722 57.622 58.200 0.241 0.000 1.027 27 S CB 1.121 64.350 63.200 0.048 0.000 1.064 27 S HN 0.649 nan 8.310 nan 0.000 0.525 28 W N 0.358 121.737 121.300 0.131 0.000 3.075 28 W HA 0.709 5.346 4.660 -0.038 0.000 0.334 28 W C -1.387 175.182 176.519 0.083 0.000 1.243 28 W CA -1.017 56.413 57.345 0.142 0.000 1.170 28 W CB 1.068 30.642 29.460 0.191 0.000 1.452 28 W HN 0.792 nan 8.180 nan 0.000 0.572 29 K N 1.584 122.126 120.400 0.236 0.000 2.159 29 K HA 0.291 4.584 4.320 -0.047 0.000 0.266 29 K C -0.703 176.030 176.600 0.222 0.000 0.975 29 K CA -0.363 55.986 56.287 0.104 0.000 0.865 29 K CB 1.312 33.847 32.500 0.057 0.000 1.087 29 K HN 0.549 nan 8.250 nan 0.000 0.446 30 E N 3.377 123.667 120.200 0.151 0.000 2.133 30 E HA 0.151 4.473 4.350 -0.047 0.000 0.274 30 E C -1.026 175.646 176.600 0.120 0.000 0.930 30 E CA -0.393 56.129 56.400 0.204 0.000 0.770 30 E CB 1.728 31.552 29.700 0.207 0.000 1.104 30 E HN 0.544 nan 8.360 nan 0.000 0.403 31 E N 2.213 122.482 120.200 0.114 0.000 2.063 31 E HA 0.257 4.579 4.350 -0.047 0.000 0.265 31 E C -0.531 176.108 176.600 0.065 0.000 0.919 31 E CA -0.513 55.930 56.400 0.070 0.000 0.756 31 E CB 1.771 31.501 29.700 0.051 0.000 1.120 31 E HN 0.140 nan 8.360 nan 0.000 0.414 32 V N 3.680 123.627 119.914 0.056 0.000 2.488 32 V HA 0.110 4.202 4.120 -0.047 0.000 0.277 32 V C 0.208 176.307 176.094 0.008 0.000 1.046 32 V CA -0.506 61.817 62.300 0.038 0.000 0.986 32 V CB 1.314 33.167 31.823 0.051 0.000 0.989 32 V HN 0.369 nan 8.190 nan 0.000 0.475 33 V N 4.820 124.697 119.914 -0.060 0.000 2.357 33 V HA 0.374 4.466 4.120 -0.047 0.000 0.284 33 V C 0.598 176.712 176.094 0.032 0.000 1.018 33 V CA -0.501 61.766 62.300 -0.056 0.000 0.841 33 V CB 1.647 33.339 31.823 -0.218 0.000 0.991 33 V HN 1.043 nan 8.190 nan 0.000 0.437 34 T N 2.238 116.859 114.554 0.111 0.000 2.788 34 T HA 0.433 4.756 4.350 -0.047 0.000 0.287 34 T C 1.293 176.148 174.700 0.258 0.000 1.007 34 T CA -0.425 61.768 62.100 0.156 0.000 1.005 34 T CB 0.912 69.844 68.868 0.108 0.000 1.012 34 T HN 0.344 nan 8.240 nan 0.000 0.530 35 I N 0.305 121.009 120.570 0.222 0.000 2.315 35 I HA -0.078 4.064 4.170 -0.047 0.000 0.248 35 I C 2.443 178.704 176.117 0.240 0.000 1.117 35 I CA 1.644 63.092 61.300 0.248 0.000 1.404 35 I CB -0.577 37.485 38.000 0.102 0.000 1.071 35 I HN 0.813 nan 8.210 nan 0.000 0.419 36 D N 0.960 121.455 120.400 0.158 0.000 2.104 36 D HA -0.193 4.420 4.640 -0.047 0.000 0.194 36 D C 2.030 178.411 176.300 0.134 0.000 0.994 36 D CA 1.905 55.976 54.000 0.119 0.000 0.830 36 D CB 0.096 40.945 40.800 0.081 0.000 0.959 36 D HN 0.118 nan 8.370 nan 0.000 0.452 37 T N -0.609 114.040 114.554 0.160 0.000 2.821 37 T HA -0.141 4.181 4.350 -0.047 0.000 0.267 37 T C 1.534 176.354 174.700 0.200 0.000 1.046 37 T CA 0.886 63.075 62.100 0.149 0.000 1.139 37 T CB -0.482 68.472 68.868 0.142 0.000 0.871 37 T HN 0.390 nan 8.240 nan 0.000 0.454 38 W N 1.459 122.814 121.300 0.091 0.000 2.388 38 W HA -0.031 4.604 4.660 -0.042 0.000 0.294 38 W C 1.803 178.377 176.519 0.092 0.000 1.212 38 W CA 0.794 58.211 57.345 0.121 0.000 1.271 38 W CB -0.237 29.395 29.460 0.286 0.000 1.126 38 W HN 0.276 nan 8.180 nan 0.000 0.535 39 M N 0.465 120.166 119.600 0.169 0.000 2.296 39 M HA -0.216 4.236 4.480 -0.047 0.000 0.265 39 M C 1.898 178.175 176.300 -0.038 0.000 1.064 39 M CA 1.452 56.779 55.300 0.045 0.000 1.109 39 M CB -0.592 32.059 32.600 0.085 0.000 1.396 39 M HN 0.032 nan 8.290 nan 0.000 0.430 40 Q N 0.221 120.005 119.800 -0.026 0.000 2.364 40 Q HA -0.027 4.285 4.340 -0.047 0.000 0.207 40 Q C 1.217 177.153 176.000 -0.107 0.000 0.970 40 Q CA 0.747 56.523 55.803 -0.046 0.000 0.888 40 Q CB -0.185 28.543 28.738 -0.017 0.000 0.951 40 Q HN 0.745 nan 8.270 nan 0.000 0.469 41 G N 0.660 109.336 108.800 -0.206 0.000 2.249 41 G HA2 -0.274 3.658 3.960 -0.047 0.000 0.273 41 G HA3 -0.274 3.658 3.960 -0.047 0.000 0.273 41 G C 0.451 175.217 174.900 -0.224 0.000 1.036 41 G CA 0.495 45.425 45.100 -0.284 0.000 0.824 41 G HN 0.327 nan 8.290 nan 0.000 0.504 42 L N -1.484 119.630 121.223 -0.180 0.000 2.189 42 L HA 0.262 4.574 4.340 -0.047 0.000 0.199 42 L C 2.659 179.459 176.870 -0.117 0.000 1.074 42 L CA 0.890 55.662 54.840 -0.113 0.000 0.783 42 L CB -0.495 41.530 42.059 -0.057 0.000 0.955 42 L HN 0.292 nan 8.230 nan 0.000 0.460 43 L N 0.530 121.681 121.223 -0.120 0.000 2.072 43 L HA -0.146 4.166 4.340 -0.047 0.000 0.205 43 L C 2.531 179.322 176.870 -0.132 0.000 1.079 43 L CA 1.739 56.556 54.840 -0.039 0.000 0.752 43 L CB -0.573 41.563 42.059 0.128 0.000 0.906 43 L HN 0.125 nan 8.230 nan 0.000 0.436 44 K N 0.123 120.192 120.400 -0.552 0.000 2.034 44 K HA -0.177 4.116 4.320 -0.047 0.000 0.214 44 K C -0.599 175.881 176.600 -0.199 0.000 1.051 44 K CA 2.229 58.143 56.287 -0.620 0.000 0.931 44 K CB -1.254 30.622 32.500 -1.040 0.000 0.715 44 K HN 0.347 nan 8.250 nan 0.000 0.446 45 P HA -0.137 nan 4.420 nan 0.000 0.225 45 P C 0.859 178.116 177.300 -0.072 0.000 1.148 45 P CA 1.574 64.611 63.100 -0.106 0.000 0.779 45 P CB -0.176 31.463 31.700 -0.101 0.000 0.780 46 T N -4.039 110.487 114.554 -0.046 0.000 3.081 46 T HA 0.053 4.375 4.350 -0.047 0.000 0.255 46 T C 0.843 175.544 174.700 0.002 0.000 1.113 46 T CA -0.118 61.978 62.100 -0.007 0.000 1.082 46 T CB -1.106 67.781 68.868 0.033 0.000 0.939 46 T HN -0.014 nan 8.240 nan 0.000 0.506 47 C N 2.497 121.784 119.300 -0.022 0.000 2.435 47 C HA 0.475 4.907 4.460 -0.047 0.000 0.375 47 C C 1.935 176.609 174.990 -0.527 0.000 1.281 47 C CA -1.095 57.799 59.018 -0.207 0.000 1.963 47 C CB 0.027 27.821 27.740 0.090 0.000 2.490 47 C HN 0.538 nan 8.230 nan 0.000 0.557 48 L N 3.357 123.902 121.223 -1.130 0.000 2.034 48 L HA -0.207 4.105 4.340 -0.047 0.000 0.217 48 L C 1.306 177.753 176.870 -0.706 0.000 1.077 48 L CA 2.414 56.716 54.840 -0.896 0.000 0.769 48 L CB -0.563 40.835 42.059 -1.102 0.000 0.890 48 L HN 0.803 nan 8.230 nan 0.000 0.435 49 Y N -0.737 119.380 120.300 -0.306 0.000 2.584 49 Y HA 0.483 5.005 4.550 -0.047 0.000 0.254 49 Y C 1.628 177.515 175.900 -0.023 0.000 1.177 49 Y CA -0.160 57.877 58.100 -0.105 0.000 1.216 49 Y CB -0.015 38.418 38.460 -0.045 0.000 1.172 49 Y HN 0.238 nan 8.280 nan 0.000 0.529 50 G N 0.437 109.279 108.800 0.071 0.000 2.153 50 G HA2 -0.245 3.687 3.960 -0.047 0.000 0.252 50 G HA3 -0.245 3.687 3.960 -0.047 0.000 0.252 50 G C -0.005 175.130 174.900 0.391 0.000 0.994 50 G CA 0.203 45.407 45.100 0.172 0.000 0.698 50 G HN 0.405 nan 8.290 nan 0.000 0.521 51 Q N -1.378 118.634 119.800 0.354 0.000 2.553 51 Q HA 0.776 5.088 4.340 -0.047 0.000 0.293 51 Q C -0.238 175.955 176.000 0.323 0.000 1.038 51 Q CA -0.999 55.025 55.803 0.368 0.000 0.777 51 Q CB 1.974 30.873 28.738 0.270 0.000 1.487 51 Q HN 0.238 nan 8.270 nan 0.000 0.426 52 L N 1.374 122.709 121.223 0.186 0.000 2.313 52 L HA 0.643 4.955 4.340 -0.047 0.000 0.268 52 L C -2.128 174.916 176.870 0.289 0.000 1.010 52 L CA -2.078 52.879 54.840 0.195 0.000 0.814 52 L CB 1.258 43.270 42.059 -0.078 0.000 1.304 52 L HN 0.446 nan 8.230 nan 0.000 0.441 53 P HA 0.139 nan 4.420 nan 0.000 0.274 53 P C -1.535 175.832 177.300 0.111 0.000 1.237 53 P CA -0.446 62.710 63.100 0.093 0.000 0.793 53 P CB 1.373 32.929 31.700 -0.240 0.000 0.977 54 K N 1.539 121.975 120.400 0.060 0.000 2.270 54 K HA 0.484 4.776 4.320 -0.047 0.000 0.255 54 K C -1.814 174.768 176.600 -0.030 0.000 0.936 54 K CA -0.698 55.511 56.287 -0.129 0.000 0.809 54 K CB 1.023 33.463 32.500 -0.100 0.000 1.131 54 K HN 0.330 nan 8.250 nan 0.000 0.427 55 F N 2.442 122.224 119.950 -0.280 0.000 2.540 55 F HA 0.373 4.877 4.527 -0.038 0.000 0.317 55 F C -1.085 174.629 175.800 -0.143 0.000 1.104 55 F CA -0.520 57.382 58.000 -0.165 0.000 0.913 55 F CB 1.939 40.850 39.000 -0.149 0.000 1.170 55 F HN 0.551 nan 8.300 nan 0.000 0.450 56 E N 3.456 123.263 120.200 -0.654 0.000 2.191 56 E HA 0.227 4.549 4.350 -0.047 0.000 0.263 56 E C -1.739 174.538 176.600 -0.538 0.000 0.881 56 E CA -0.696 55.444 56.400 -0.433 0.000 0.757 56 E CB 1.739 31.284 29.700 -0.258 0.000 1.147 56 E HN 0.404 nan 8.360 nan 0.000 0.414 57 D N 3.078 123.342 120.400 -0.227 0.000 2.408 57 D HA 0.333 4.945 4.640 -0.047 0.000 0.261 57 D C 0.702 176.990 176.300 -0.021 0.000 1.190 57 D CA 0.420 54.418 54.000 -0.004 0.000 0.910 57 D CB 0.486 41.527 40.800 0.401 0.000 1.097 57 D HN 0.617 nan 8.370 nan 0.000 0.522 58 G N 4.338 113.084 108.800 -0.091 0.000 2.601 58 G HA2 -0.381 3.551 3.960 -0.047 0.000 0.306 58 G HA3 -0.381 3.551 3.960 -0.047 0.000 0.306 58 G C 0.825 175.691 174.900 -0.057 0.000 1.172 58 G CA 0.445 45.501 45.100 -0.073 0.000 0.966 58 G HN 0.532 nan 8.290 nan 0.000 0.542 59 D N 0.147 120.526 120.400 -0.035 0.000 2.350 59 D HA 0.279 4.891 4.640 -0.047 0.000 0.213 59 D C 0.814 177.093 176.300 -0.034 0.000 1.031 59 D CA 0.012 53.994 54.000 -0.031 0.000 0.861 59 D CB 0.046 40.834 40.800 -0.020 0.000 0.926 59 D HN 0.359 nan 8.370 nan 0.000 0.520 60 L N 0.937 122.138 121.223 -0.038 0.000 2.275 60 L HA 0.417 4.729 4.340 -0.047 0.000 0.288 60 L C -0.666 176.158 176.870 -0.077 0.000 1.046 60 L CA 0.048 54.855 54.840 -0.055 0.000 0.805 60 L CB 1.642 43.655 42.059 -0.077 0.000 1.193 60 L HN -0.269 nan 8.230 nan 0.000 0.426 61 T N 6.604 121.113 114.554 -0.076 0.000 2.770 61 T HA 0.633 4.955 4.350 -0.047 0.000 0.283 61 T C -0.313 174.310 174.700 -0.128 0.000 0.988 61 T CA -0.303 61.728 62.100 -0.115 0.000 0.957 61 T CB 0.739 69.552 68.868 -0.092 0.000 0.930 61 T HN 0.452 nan 8.240 nan 0.000 0.443 62 L N 2.741 123.860 121.223 -0.173 0.000 2.323 62 L HA 0.722 5.034 4.340 -0.047 0.000 0.265 62 L C -1.174 175.493 176.870 -0.337 0.000 1.012 62 L CA -1.156 53.604 54.840 -0.133 0.000 0.820 62 L CB 1.754 43.792 42.059 -0.033 0.000 1.334 62 L HN 0.586 nan 8.230 nan 0.000 0.427 63 Y N -0.653 119.701 120.300 0.089 0.000 2.634 63 Y HA 0.492 5.014 4.550 -0.047 0.000 0.340 63 Y C -0.793 175.182 175.900 0.125 0.000 1.058 63 Y CA -0.789 57.387 58.100 0.126 0.000 1.081 63 Y CB 1.527 40.087 38.460 0.166 0.000 1.295 63 Y HN 0.417 nan 8.280 nan 0.000 0.487 64 Q N 0.183 120.164 119.800 0.301 0.000 2.584 64 Q HA -0.137 4.175 4.340 -0.047 0.000 0.235 64 Q C 0.953 176.974 176.000 0.035 0.000 1.360 64 Q CA 0.614 56.507 55.803 0.151 0.000 0.626 64 Q CB -0.967 27.859 28.738 0.147 0.000 0.753 64 Q HN 0.997 nan 8.270 nan 0.000 0.316 65 S N 1.312 117.005 115.700 -0.011 0.000 2.380 65 S HA -0.228 4.215 4.470 -0.047 0.000 0.229 65 S C 1.203 175.743 174.600 -0.101 0.000 1.043 65 S CA 1.595 59.739 58.200 -0.093 0.000 1.038 65 S CB 0.016 63.157 63.200 -0.098 0.000 0.872 65 S HN 0.636 nan 8.310 nan 0.000 0.456 66 N N 2.331 121.003 118.700 -0.046 0.000 2.270 66 N HA 0.121 4.833 4.740 -0.047 0.000 0.181 66 N C 1.953 177.420 175.510 -0.071 0.000 1.016 66 N CA 1.232 54.260 53.050 -0.036 0.000 0.870 66 N CB -0.739 37.756 38.487 0.013 0.000 0.979 66 N HN 0.645 nan 8.380 nan 0.000 0.431 67 A N 1.219 124.010 122.820 -0.048 0.000 1.898 67 A HA -0.022 4.271 4.320 -0.047 0.000 0.216 67 A C 2.300 179.824 177.584 -0.099 0.000 1.181 67 A CA 0.719 52.730 52.037 -0.043 0.000 0.620 67 A CB -0.516 18.495 19.000 0.018 0.000 0.819 67 A HN 0.158 nan 8.150 nan 0.000 0.442 68 I N -0.362 120.108 120.570 -0.165 0.000 2.179 68 I HA -0.259 3.883 4.170 -0.047 0.000 0.242 68 I C 2.409 178.299 176.117 -0.378 0.000 1.088 68 I CA 1.071 62.172 61.300 -0.331 0.000 1.357 68 I CB -0.323 37.376 38.000 -0.502 0.000 1.051 68 I HN 0.291 nan 8.210 nan 0.000 0.409 69 L N 0.144 121.175 121.223 -0.321 0.000 2.012 69 L HA -0.231 4.081 4.340 -0.047 0.000 0.210 69 L C 2.780 179.383 176.870 -0.446 0.000 1.073 69 L CA 1.557 56.214 54.840 -0.305 0.000 0.748 69 L CB -0.553 41.435 42.059 -0.119 0.000 0.891 69 L HN 0.168 nan 8.230 nan 0.000 0.431 70 R N -1.340 118.848 120.500 -0.521 0.000 2.120 70 R HA -0.206 4.106 4.340 -0.047 0.000 0.234 70 R C 2.285 178.437 176.300 -0.246 0.000 1.123 70 R CA 1.370 57.078 56.100 -0.654 0.000 0.975 70 R CB -0.451 29.643 30.300 -0.343 0.000 0.866 70 R HN 0.416 nan 8.270 nan 0.000 0.446 71 H N 0.955 119.879 119.070 -0.242 0.000 2.326 71 H HA -0.025 4.504 4.556 -0.046 0.000 0.301 71 H C 1.854 177.099 175.328 -0.138 0.000 1.081 71 H CA 1.551 57.514 56.048 -0.143 0.000 1.334 71 H CB -0.224 29.466 29.762 -0.119 0.000 1.385 71 H HN 0.041 nan 8.280 nan 0.000 0.504 72 L N -0.440 120.533 121.223 -0.416 0.000 2.083 72 L HA -0.074 4.238 4.340 -0.047 0.000 0.209 72 L C 2.822 179.526 176.870 -0.277 0.000 1.083 72 L CA 1.163 55.742 54.840 -0.435 0.000 0.752 72 L CB -0.798 40.986 42.059 -0.458 0.000 0.899 72 L HN 0.520 nan 8.230 nan 0.000 0.433 73 G N -0.396 108.269 108.800 -0.225 0.000 2.418 73 G HA2 -0.271 3.662 3.960 -0.047 0.000 0.217 73 G HA3 -0.271 3.662 3.960 -0.047 0.000 0.217 73 G C 1.760 176.714 174.900 0.090 0.000 1.158 73 G CA 0.639 45.709 45.100 -0.050 0.000 0.771 73 G HN 0.234 nan 8.290 nan 0.000 0.545 74 R N 0.653 121.203 120.500 0.083 0.000 2.066 74 R HA -0.070 4.242 4.340 -0.047 0.000 0.232 74 R C 3.028 179.302 176.300 -0.042 0.000 1.131 74 R CA 1.853 57.980 56.100 0.045 0.000 0.955 74 R CB -0.220 30.054 30.300 -0.043 0.000 0.851 74 R HN 0.473 nan 8.270 nan 0.000 0.432 75 S N 0.003 115.615 115.700 -0.147 0.000 2.387 75 S HA -0.053 4.389 4.470 -0.047 0.000 0.226 75 S C 1.748 176.312 174.600 -0.060 0.000 1.026 75 S CA 0.766 58.891 58.200 -0.126 0.000 0.972 75 S CB -0.143 62.908 63.200 -0.248 0.000 0.814 75 S HN 0.340 nan 8.310 nan 0.000 0.477 76 L N 1.312 122.494 121.223 -0.070 0.000 2.611 76 L HA 0.343 4.655 4.340 -0.047 0.000 0.229 76 L C 1.357 178.227 176.870 -0.000 0.000 1.137 76 L CA 0.182 55.006 54.840 -0.028 0.000 0.901 76 L CB -0.584 41.440 42.059 -0.057 0.000 1.098 76 L HN 0.595 nan 8.230 nan 0.000 0.456 77 G N 1.379 110.189 108.800 0.017 0.000 2.298 77 G HA2 -0.266 3.666 3.960 -0.047 0.000 0.287 77 G HA3 -0.266 3.666 3.960 -0.047 0.000 0.287 77 G C 0.056 174.990 174.900 0.056 0.000 1.075 77 G CA -0.063 45.062 45.100 0.041 0.000 0.960 77 G HN 0.349 nan 8.290 nan 0.000 0.502 78 L N -0.741 120.540 121.223 0.097 0.000 3.083 78 L HA 0.380 4.692 4.340 -0.047 0.000 0.286 78 L C 0.191 177.187 176.870 0.209 0.000 1.307 78 L CA -0.520 54.379 54.840 0.099 0.000 0.897 78 L CB 0.488 42.607 42.059 0.099 0.000 1.306 78 L HN 0.234 nan 8.230 nan 0.000 0.569 79 Y N 0.848 121.213 120.300 0.109 0.000 2.666 79 Y HA 0.531 5.067 4.550 -0.024 0.000 0.264 79 Y C 0.907 176.864 175.900 0.095 0.000 1.054 79 Y CA -0.304 57.902 58.100 0.177 0.000 1.121 79 Y CB 0.828 39.359 38.460 0.118 0.000 1.190 79 Y HN 0.307 nan 8.280 nan 0.000 0.587 80 G N 1.464 110.386 108.800 0.204 0.000 2.795 80 G HA2 -0.282 3.650 3.960 -0.047 0.000 0.664 80 G HA3 -0.282 3.650 3.960 -0.047 0.000 0.664 80 G C 0.476 175.436 174.900 0.100 0.000 1.381 80 G CA -0.113 45.067 45.100 0.133 0.000 0.853 80 G HN 0.462 nan 8.290 nan 0.000 0.545 81 K N -0.383 120.059 120.400 0.069 0.000 2.358 81 K HA 0.319 4.611 4.320 -0.047 0.000 0.200 81 K C 0.623 177.247 176.600 0.040 0.000 1.030 81 K CA 0.736 57.051 56.287 0.048 0.000 1.097 81 K CB 0.254 32.778 32.500 0.039 0.000 0.862 81 K HN 1.108 nan 8.250 nan 0.000 0.534 82 N N -1.032 117.697 118.700 0.048 0.000 3.227 82 N HA -0.008 4.704 4.740 -0.047 0.000 0.241 82 N C -0.101 175.433 175.510 0.040 0.000 1.480 82 N CA -0.913 52.157 53.050 0.033 0.000 0.886 82 N CB 0.723 39.226 38.487 0.027 0.000 1.406 82 N HN -0.151 nan 8.380 nan 0.000 0.514 83 Q N -0.461 119.353 119.800 0.023 0.000 2.135 83 Q HA -0.123 4.189 4.340 -0.047 0.000 0.204 83 Q C 1.623 177.650 176.000 0.044 0.000 0.981 83 Q CA 1.484 57.302 55.803 0.024 0.000 0.856 83 Q CB -0.092 28.652 28.738 0.010 0.000 0.902 83 Q HN 0.554 nan 8.270 nan 0.000 0.425 84 R N 0.926 121.449 120.500 0.039 0.000 2.081 84 R HA -0.169 4.143 4.340 -0.047 0.000 0.235 84 R C 1.824 178.157 176.300 0.055 0.000 1.131 84 R CA 1.567 57.691 56.100 0.040 0.000 0.960 84 R CB 0.100 30.418 30.300 0.029 0.000 0.856 84 R HN 0.308 nan 8.270 nan 0.000 0.436 85 E N -0.398 119.841 120.200 0.065 0.000 2.107 85 E HA -0.126 4.197 4.350 -0.047 0.000 0.191 85 E C 1.931 178.609 176.600 0.130 0.000 0.982 85 E CA 0.841 57.287 56.400 0.077 0.000 0.809 85 E CB -0.031 29.713 29.700 0.073 0.000 0.756 85 E HN 0.431 nan 8.360 nan 0.000 0.459 86 A N 1.770 124.699 122.820 0.181 0.000 1.902 86 A HA -0.138 4.154 4.320 -0.047 0.000 0.217 86 A C 2.416 180.174 177.584 0.289 0.000 1.181 86 A CA 1.740 53.981 52.037 0.340 0.000 0.623 86 A CB -0.583 18.538 19.000 0.202 0.000 0.818 86 A HN 0.286 nan 8.150 nan 0.000 0.443 87 A N -0.827 122.089 122.820 0.159 0.000 1.902 87 A HA -0.206 4.086 4.320 -0.047 0.000 0.217 87 A C 2.120 179.763 177.584 0.098 0.000 1.181 87 A CA 1.675 53.785 52.037 0.122 0.000 0.623 87 A CB -0.582 18.462 19.000 0.073 0.000 0.818 87 A HN 0.639 nan 8.150 nan 0.000 0.443 88 Q N -1.061 118.782 119.800 0.071 0.000 2.170 88 Q HA -0.095 4.218 4.340 -0.047 0.000 0.203 88 Q C 2.144 178.152 176.000 0.013 0.000 0.976 88 Q CA 1.613 57.436 55.803 0.034 0.000 0.858 88 Q CB -0.251 28.499 28.738 0.019 0.000 0.907 88 Q HN 0.721 nan 8.270 nan 0.000 0.433 89 M N 0.195 119.805 119.600 0.017 0.000 2.175 89 M HA -0.162 4.290 4.480 -0.047 0.000 0.264 89 M C 1.186 177.450 176.300 -0.059 0.000 1.063 89 M CA 1.036 56.267 55.300 -0.114 0.000 1.119 89 M CB -0.006 32.479 32.600 -0.192 0.000 1.377 89 M HN 0.081 nan 8.290 nan 0.000 0.415 90 D N 0.264 120.740 120.400 0.128 0.000 2.144 90 D HA -0.156 4.456 4.640 -0.047 0.000 0.200 90 D C 1.853 178.210 176.300 0.095 0.000 0.978 90 D CA 1.182 55.290 54.000 0.180 0.000 0.833 90 D CB -0.236 40.695 40.800 0.217 0.000 0.961 90 D HN 0.375 nan 8.370 nan 0.000 0.470 91 M N 0.311 119.948 119.600 0.062 0.000 2.159 91 M HA -0.149 4.303 4.480 -0.047 0.000 0.263 91 M C 1.815 178.136 176.300 0.036 0.000 1.063 91 M CA 1.147 56.470 55.300 0.038 0.000 1.110 91 M CB 0.145 32.756 32.600 0.019 0.000 1.374 91 M HN -0.170 nan 8.290 nan 0.000 0.411 92 V N 1.114 121.040 119.914 0.021 0.000 2.307 92 V HA -0.269 3.823 4.120 -0.047 0.000 0.245 92 V C 2.046 178.184 176.094 0.074 0.000 1.045 92 V CA 2.291 64.628 62.300 0.062 0.000 1.024 92 V CB -1.107 30.703 31.823 -0.021 0.000 0.651 92 V HN 0.590 nan 8.190 nan 0.000 0.449 93 N N 0.161 118.853 118.700 -0.013 0.000 2.223 93 N HA -0.176 4.536 4.740 -0.047 0.000 0.185 93 N C 1.410 176.964 175.510 0.074 0.000 1.016 93 N CA 1.419 54.477 53.050 0.012 0.000 0.863 93 N CB -0.143 38.389 38.487 0.076 0.000 0.983 93 N HN 0.439 nan 8.380 nan 0.000 0.429 94 D N -0.983 119.467 120.400 0.084 0.000 2.117 94 D HA -0.024 4.588 4.640 -0.047 0.000 0.198 94 D C 1.885 178.238 176.300 0.088 0.000 0.982 94 D CA 1.224 55.271 54.000 0.078 0.000 0.828 94 D CB -0.815 40.024 40.800 0.065 0.000 0.967 94 D HN 0.408 nan 8.370 nan 0.000 0.464 95 G N 0.627 109.496 108.800 0.116 0.000 2.418 95 G HA2 -0.213 3.720 3.960 -0.047 0.000 0.217 95 G HA3 -0.213 3.720 3.960 -0.047 0.000 0.217 95 G C 1.847 176.918 174.900 0.285 0.000 1.158 95 G CA 0.802 46.002 45.100 0.168 0.000 0.771 95 G HN 0.225 nan 8.290 nan 0.000 0.545 96 V N 1.031 121.090 119.914 0.243 0.000 2.287 96 V HA -0.203 3.889 4.120 -0.047 0.000 0.248 96 V C 2.700 178.833 176.094 0.065 0.000 1.053 96 V CA 2.430 64.769 62.300 0.065 0.000 1.027 96 V CB -0.415 31.362 31.823 -0.076 0.000 0.646 96 V HN 0.512 nan 8.190 nan 0.000 0.447 97 E N 0.533 120.775 120.200 0.069 0.000 2.118 97 E HA -0.236 4.086 4.350 -0.047 0.000 0.195 97 E C 1.745 178.390 176.600 0.076 0.000 0.992 97 E CA 1.726 58.166 56.400 0.066 0.000 0.804 97 E CB -0.394 29.341 29.700 0.059 0.000 0.741 97 E HN 0.605 nan 8.360 nan 0.000 0.458 98 D N -0.325 120.119 120.400 0.074 0.000 2.117 98 D HA -0.144 4.468 4.640 -0.047 0.000 0.197 98 D C 1.840 178.170 176.300 0.051 0.000 0.987 98 D CA 0.901 54.934 54.000 0.055 0.000 0.829 98 D CB -0.314 40.510 40.800 0.040 0.000 0.961 98 D HN 0.221 nan 8.370 nan 0.000 0.460 99 L N 0.890 122.150 121.223 0.062 0.000 2.056 99 L HA -0.042 4.270 4.340 -0.047 0.000 0.207 99 L C 2.268 179.261 176.870 0.206 0.000 1.078 99 L CA 1.481 56.359 54.840 0.063 0.000 0.749 99 L CB -0.428 41.660 42.059 0.049 0.000 0.901 99 L HN -0.132 nan 8.230 nan 0.000 0.433 100 R N -0.735 119.871 120.500 0.177 0.000 2.091 100 R HA -0.153 4.159 4.340 -0.047 0.000 0.238 100 R C 2.162 178.623 176.300 0.269 0.000 1.136 100 R CA 1.497 57.735 56.100 0.229 0.000 0.959 100 R CB -0.796 29.585 30.300 0.135 0.000 0.856 100 R HN 0.520 nan 8.270 nan 0.000 0.437 101 G N 0.841 109.749 108.800 0.179 0.000 2.440 101 G HA2 -0.282 3.650 3.960 -0.047 0.000 0.218 101 G HA3 -0.282 3.650 3.960 -0.047 0.000 0.218 101 G C 1.249 176.255 174.900 0.177 0.000 1.154 101 G CA 1.019 46.211 45.100 0.153 0.000 0.767 101 G HN 0.346 nan 8.290 nan 0.000 0.552 102 K N -0.885 119.637 120.400 0.204 0.000 2.103 102 K HA -0.007 4.285 4.320 -0.047 0.000 0.204 102 K C 2.161 178.961 176.600 0.334 0.000 1.052 102 K CA 0.958 57.398 56.287 0.255 0.000 0.945 102 K CB -0.320 32.318 32.500 0.229 0.000 0.722 102 K HN 0.417 nan 8.250 nan 0.000 0.443 103 Y N 1.513 121.964 120.300 0.251 0.000 2.114 103 Y HA -0.276 4.258 4.550 -0.027 0.000 0.284 103 Y C 1.945 177.835 175.900 -0.016 0.000 1.143 103 Y CA 1.280 59.409 58.100 0.048 0.000 1.135 103 Y CB -0.421 38.107 38.460 0.113 0.000 0.980 103 Y HN -0.253 nan 8.280 nan 0.000 0.499 104 V N -0.020 119.989 119.914 0.159 0.000 2.287 104 V HA -0.376 3.716 4.120 -0.047 0.000 0.248 104 V C 2.335 178.488 176.094 0.098 0.000 1.053 104 V CA 2.576 64.961 62.300 0.141 0.000 1.027 104 V CB -1.225 30.757 31.823 0.264 0.000 0.646 104 V HN 0.534 nan 8.190 nan 0.000 0.447 105 T N 0.328 114.935 114.554 0.088 0.000 2.759 105 T HA -0.223 4.099 4.350 -0.047 0.000 0.269 105 T C 1.838 176.541 174.700 0.005 0.000 1.042 105 T CA 2.021 64.164 62.100 0.071 0.000 1.140 105 T CB -0.344 68.573 68.868 0.081 0.000 0.864 105 T HN 0.350 nan 8.240 nan 0.000 0.455 106 L N 0.963 122.126 121.223 -0.100 0.000 2.005 106 L HA -0.019 4.293 4.340 -0.047 0.000 0.207 106 L C 2.113 178.872 176.870 -0.185 0.000 1.072 106 L CA 1.584 56.310 54.840 -0.190 0.000 0.744 106 L CB -0.635 41.139 42.059 -0.475 0.000 0.895 106 L HN 0.124 nan 8.230 nan 0.000 0.433 107 I N -0.646 119.703 120.570 -0.369 0.000 2.127 107 I HA -0.323 3.819 4.170 -0.047 0.000 0.241 107 I C 2.456 178.329 176.117 -0.406 0.000 1.075 107 I CA 1.876 62.898 61.300 -0.463 0.000 1.334 107 I CB -1.452 36.031 38.000 -0.862 0.000 1.040 107 I HN 0.317 nan 8.210 nan 0.000 0.405 108 Y N 0.465 120.675 120.300 -0.149 0.000 2.517 108 Y HA -0.013 4.507 4.550 -0.050 0.000 0.281 108 Y C 2.006 177.868 175.900 -0.063 0.000 1.125 108 Y CA 0.814 58.850 58.100 -0.106 0.000 1.283 108 Y CB -0.175 38.226 38.460 -0.098 0.000 1.042 108 Y HN 0.136 nan 8.280 nan 0.000 0.547 109 T N -2.194 112.409 114.554 0.082 0.000 3.041 109 T HA 0.108 4.430 4.350 -0.047 0.000 0.276 109 T C 0.345 175.067 174.700 0.037 0.000 0.948 109 T CA 0.069 62.203 62.100 0.058 0.000 0.885 109 T CB 0.082 68.985 68.868 0.058 0.000 1.175 109 T HN 0.075 nan 8.240 nan 0.000 0.529 110 N N 0.321 119.038 118.700 0.029 0.000 2.528 110 N HA 0.183 4.895 4.740 -0.047 0.000 0.266 110 N C -0.086 175.429 175.510 0.007 0.000 1.528 110 N CA -0.302 52.761 53.050 0.021 0.000 0.959 110 N CB -0.180 38.317 38.487 0.017 0.000 1.430 110 N HN 0.096 nan 8.380 nan 0.000 0.511 111 Y N 0.742 120.978 120.300 -0.106 0.000 2.114 111 Y HA -0.064 4.456 4.550 -0.049 0.000 0.284 111 Y C 2.116 177.965 175.900 -0.085 0.000 1.143 111 Y CA 2.154 60.173 58.100 -0.135 0.000 1.135 111 Y CB 0.218 38.577 38.460 -0.169 0.000 0.980 111 Y HN 0.326 nan 8.280 nan 0.000 0.499 112 E N 0.109 120.327 120.200 0.029 0.000 2.152 112 E HA -0.181 4.141 4.350 -0.047 0.000 0.192 112 E C 1.700 178.257 176.600 -0.072 0.000 0.983 112 E CA 1.463 57.842 56.400 -0.036 0.000 0.818 112 E CB -0.438 29.293 29.700 0.052 0.000 0.758 112 E HN 0.553 nan 8.360 nan 0.000 0.467 113 N N -1.463 117.210 118.700 -0.044 0.000 2.325 113 N HA 0.028 4.740 4.740 -0.047 0.000 0.182 113 N C 0.925 176.415 175.510 -0.034 0.000 1.088 113 N CA 0.628 53.660 53.050 -0.030 0.000 0.879 113 N CB 0.359 38.842 38.487 -0.006 0.000 0.983 113 N HN 0.198 nan 8.380 nan 0.000 0.471 114 G N 0.099 108.863 108.800 -0.061 0.000 3.274 114 G HA2 0.033 3.966 3.960 -0.047 0.000 0.250 114 G HA3 0.033 3.966 3.960 -0.047 0.000 0.250 114 G C 1.192 176.068 174.900 -0.041 0.000 1.024 114 G CA -0.231 44.854 45.100 -0.025 0.000 0.840 114 G HN 0.092 nan 8.290 nan 0.000 0.522 115 K N 1.067 121.361 120.400 -0.176 0.000 2.025 115 K HA -0.076 4.216 4.320 -0.047 0.000 0.207 115 K C 2.138 178.718 176.600 -0.033 0.000 1.049 115 K CA 1.221 57.378 56.287 -0.216 0.000 0.933 115 K CB -0.258 31.941 32.500 -0.502 0.000 0.714 115 K HN 0.272 nan 8.250 nan 0.000 0.438 116 N N 0.805 119.482 118.700 -0.039 0.000 2.069 116 N HA -0.199 4.513 4.740 -0.047 0.000 0.191 116 N C 1.134 176.675 175.510 0.052 0.000 1.031 116 N CA 1.873 54.929 53.050 0.008 0.000 0.852 116 N CB -0.152 38.333 38.487 -0.004 0.000 1.018 116 N HN 0.196 nan 8.380 nan 0.000 0.423 117 D N -0.193 120.241 120.400 0.057 0.000 2.104 117 D HA -0.166 4.446 4.640 -0.047 0.000 0.194 117 D C 1.709 178.078 176.300 0.115 0.000 0.994 117 D CA 0.860 54.902 54.000 0.071 0.000 0.830 117 D CB -0.690 40.150 40.800 0.067 0.000 0.959 117 D HN 0.381 nan 8.370 nan 0.000 0.452 118 Y N 1.439 121.757 120.300 0.030 0.000 2.097 118 Y HA -0.250 4.269 4.550 -0.052 0.000 0.282 118 Y C 2.289 178.253 175.900 0.107 0.000 1.152 118 Y CA 1.302 59.448 58.100 0.076 0.000 1.136 118 Y CB -0.378 38.112 38.460 0.051 0.000 0.975 118 Y HN -0.191 nan 8.280 nan 0.000 0.498 119 V N 0.580 120.680 119.914 0.310 0.000 2.490 119 V HA -0.303 3.789 4.120 -0.047 0.000 0.250 119 V C 2.268 178.433 176.094 0.119 0.000 1.061 119 V CA 2.111 64.549 62.300 0.231 0.000 1.064 119 V CB -0.563 31.364 31.823 0.173 0.000 0.670 119 V HN 0.349 nan 8.190 nan 0.000 0.461 120 K N 0.175 120.623 120.400 0.080 0.000 2.057 120 K HA -0.070 4.222 4.320 -0.047 0.000 0.206 120 K C 2.004 178.612 176.600 0.014 0.000 1.050 120 K CA 1.519 57.831 56.287 0.043 0.000 0.935 120 K CB -0.248 32.271 32.500 0.031 0.000 0.715 120 K HN 0.483 nan 8.250 nan 0.000 0.439 121 A N 0.690 123.503 122.820 -0.013 0.000 2.275 121 A HA 0.017 4.309 4.320 -0.047 0.000 0.212 121 A C 1.711 179.248 177.584 -0.078 0.000 1.201 121 A CA 0.088 52.084 52.037 -0.068 0.000 0.843 121 A CB -0.103 18.855 19.000 -0.070 0.000 0.873 121 A HN 0.166 nan 8.150 nan 0.000 0.492 122 L N 1.305 122.515 121.223 -0.022 0.000 2.012 122 L HA -0.052 4.260 4.340 -0.047 0.000 0.210 122 L C -0.515 176.386 176.870 0.052 0.000 1.073 122 L CA 2.643 57.498 54.840 0.025 0.000 0.748 122 L CB -1.060 41.069 42.059 0.116 0.000 0.891 122 L HN 0.218 nan 8.230 nan 0.000 0.431 123 P HA -0.145 nan 4.420 nan 0.000 0.216 123 P C 1.626 179.004 177.300 0.129 0.000 1.150 123 P CA 1.999 65.261 63.100 0.270 0.000 0.843 123 P CB -0.404 31.475 31.700 0.298 0.000 0.787 124 G N -0.886 107.891 108.800 -0.038 0.000 2.443 124 G HA2 -0.222 3.710 3.960 -0.047 0.000 0.219 124 G HA3 -0.222 3.710 3.960 -0.047 0.000 0.219 124 G C 1.178 175.930 174.900 -0.247 0.000 1.131 124 G CA 0.644 45.647 45.100 -0.163 0.000 0.775 124 G HN 0.396 nan 8.290 nan 0.000 0.547 125 H N -0.811 118.197 119.070 -0.102 0.000 2.544 125 H HA 0.309 4.836 4.556 -0.048 0.000 0.269 125 H C 2.265 177.505 175.328 -0.147 0.000 0.970 125 H CA 0.074 56.044 56.048 -0.130 0.000 1.219 125 H CB 0.320 30.012 29.762 -0.117 0.000 1.421 125 H HN 0.241 nan 8.280 nan 0.000 0.555 126 L N -0.070 121.084 121.223 -0.115 0.000 2.408 126 L HA 0.028 4.340 4.340 -0.047 0.000 0.215 126 L C 2.281 178.882 176.870 -0.449 0.000 1.081 126 L CA 0.324 55.012 54.840 -0.254 0.000 0.840 126 L CB -0.022 41.688 42.059 -0.582 0.000 1.002 126 L HN 0.118 nan 8.230 nan 0.000 0.468 127 K N 1.204 121.382 120.400 -0.369 0.000 2.074 127 K HA -0.192 4.100 4.320 -0.047 0.000 0.209 127 K C -0.606 175.878 176.600 -0.194 0.000 1.048 127 K CA 1.699 57.902 56.287 -0.141 0.000 0.926 127 K CB -0.713 31.820 32.500 0.055 0.000 0.713 127 K HN 0.118 nan 8.250 nan 0.000 0.444 128 P HA -0.154 nan 4.420 nan 0.000 0.216 128 P C 0.687 177.717 177.300 -0.450 0.000 1.150 128 P CA 1.334 64.174 63.100 -0.433 0.000 0.843 128 P CB -0.034 31.288 31.700 -0.630 0.000 0.787 129 F N -0.468 119.369 119.950 -0.187 0.000 2.259 129 F HA -0.086 4.453 4.527 0.020 0.000 0.298 129 F C 2.417 178.088 175.800 -0.215 0.000 1.088 129 F CA 1.042 58.911 58.000 -0.219 0.000 1.358 129 F CB -1.238 37.605 39.000 -0.262 0.000 1.040 129 F HN -0.048 nan 8.300 nan 0.000 0.505 130 E N 0.295 120.468 120.200 -0.044 0.000 2.072 130 E HA -0.146 4.176 4.350 -0.047 0.000 0.191 130 E C 2.083 178.676 176.600 -0.012 0.000 0.985 130 E CA 2.012 58.413 56.400 0.002 0.000 0.801 130 E CB -0.486 29.299 29.700 0.141 0.000 0.750 130 E HN 0.220 nan 8.360 nan 0.000 0.452 131 T N 0.897 115.428 114.554 -0.038 0.000 2.708 131 T HA -0.115 4.207 4.350 -0.047 0.000 0.266 131 T C 1.830 176.496 174.700 -0.058 0.000 1.037 131 T CA 1.344 63.417 62.100 -0.046 0.000 1.146 131 T CB -0.310 68.516 68.868 -0.070 0.000 0.865 131 T HN 0.116 nan 8.240 nan 0.000 0.435 132 L N 0.380 121.556 121.223 -0.078 0.000 2.012 132 L HA -0.112 4.200 4.340 -0.047 0.000 0.210 132 L C 2.530 179.359 176.870 -0.068 0.000 1.073 132 L CA 1.307 56.106 54.840 -0.069 0.000 0.748 132 L CB -0.601 41.423 42.059 -0.058 0.000 0.891 132 L HN 0.262 nan 8.230 nan 0.000 0.431 133 L N -0.530 120.639 121.223 -0.090 0.000 2.046 133 L HA -0.219 4.093 4.340 -0.047 0.000 0.208 133 L C 2.888 179.723 176.870 -0.059 0.000 1.077 133 L CA 1.620 56.398 54.840 -0.103 0.000 0.747 133 L CB -0.661 41.310 42.059 -0.147 0.000 0.896 133 L HN 0.427 nan 8.230 nan 0.000 0.432 134 S N -0.693 114.983 115.700 -0.040 0.000 2.419 134 S HA -0.259 4.183 4.470 -0.047 0.000 0.235 134 S C 1.772 176.357 174.600 -0.026 0.000 1.019 134 S CA 1.164 59.349 58.200 -0.025 0.000 0.982 134 S CB -0.351 62.840 63.200 -0.014 0.000 0.789 134 S HN 0.527 nan 8.310 nan 0.000 0.490 135 Q N 0.719 120.500 119.800 -0.031 0.000 2.432 135 Q HA 0.231 4.543 4.340 -0.047 0.000 0.205 135 Q C 0.080 176.067 176.000 -0.022 0.000 0.945 135 Q CA 0.273 56.060 55.803 -0.025 0.000 0.924 135 Q CB -0.055 28.666 28.738 -0.028 0.000 1.016 135 Q HN 0.599 nan 8.270 nan 0.000 0.503 136 N N 0.709 119.393 118.700 -0.027 0.000 2.518 136 N HA 0.019 4.731 4.740 -0.047 0.000 0.254 136 N C -0.873 174.624 175.510 -0.023 0.000 0.979 136 N CA -0.068 52.971 53.050 -0.019 0.000 0.930 136 N CB 0.475 38.953 38.487 -0.015 0.000 1.152 136 N HN -0.056 nan 8.380 nan 0.000 0.505 137 Q N 2.435 122.226 119.800 -0.016 0.000 2.480 137 Q HA -0.211 4.101 4.340 -0.047 0.000 0.265 137 Q C 0.763 176.747 176.000 -0.027 0.000 1.072 137 Q CA 1.214 57.005 55.803 -0.021 0.000 1.018 137 Q CB -1.996 26.725 28.738 -0.028 0.000 1.433 137 Q HN 1.126 nan 8.270 nan 0.000 0.513 138 G N -1.422 107.364 108.800 -0.024 0.000 2.168 138 G HA2 -0.187 3.745 3.960 -0.047 0.000 0.263 138 G HA3 -0.187 3.745 3.960 -0.047 0.000 0.263 138 G C 0.823 175.707 174.900 -0.027 0.000 0.977 138 G CA 1.075 46.162 45.100 -0.022 0.000 0.659 138 G HN 1.692 nan 8.290 nan 0.000 0.533 139 G N -1.255 107.523 108.800 -0.037 0.000 2.132 139 G HA2 -0.194 3.738 3.960 -0.047 0.000 0.234 139 G HA3 -0.194 3.738 3.960 -0.047 0.000 0.234 139 G C 0.777 175.650 174.900 -0.045 0.000 0.989 139 G CA 1.108 46.181 45.100 -0.044 0.000 0.676 139 G HN 0.820 nan 8.290 nan 0.000 0.522 140 K N -0.294 120.069 120.400 -0.062 0.000 2.387 140 K HA 0.619 4.911 4.320 -0.047 0.000 0.198 140 K C 1.549 178.048 176.600 -0.168 0.000 1.022 140 K CA 0.869 57.105 56.287 -0.085 0.000 1.128 140 K CB 0.699 33.160 32.500 -0.066 0.000 0.853 140 K HN 0.664 nan 8.250 nan 0.000 0.523 141 A N 0.045 122.746 122.820 -0.198 0.000 3.132 141 A HA 0.696 4.988 4.320 -0.047 0.000 0.202 141 A C -0.261 176.964 177.584 -0.599 0.000 1.689 141 A CA -0.149 51.647 52.037 -0.401 0.000 1.770 141 A CB 0.063 18.959 19.000 -0.173 0.000 1.510 141 A HN 0.021 nan 8.150 nan 0.000 0.470 142 F N -2.238 117.737 119.950 0.041 0.000 2.697 142 F HA 0.518 4.982 4.527 -0.104 0.000 0.386 142 F C 1.132 176.924 175.800 -0.015 0.000 1.154 142 F CA -0.476 57.570 58.000 0.077 0.000 1.108 142 F CB 0.637 39.637 39.000 0.000 0.000 1.429 142 F HN 0.309 nan 8.300 nan 0.000 0.509 143 I N 0.320 120.984 120.570 0.157 0.000 2.394 143 I HA 0.020 4.163 4.170 -0.047 0.000 0.251 143 I C -0.059 176.046 176.117 -0.021 0.000 1.136 143 I CA 1.288 62.552 61.300 -0.060 0.000 1.425 143 I CB -0.003 37.923 38.000 -0.122 0.000 1.079 143 I HN 0.070 nan 8.210 nan 0.000 0.425 144 V N 0.787 120.716 119.914 0.024 0.000 2.612 144 V HA 0.705 4.798 4.120 -0.047 0.000 0.301 144 V C 0.204 176.334 176.094 0.061 0.000 1.059 144 V CA -0.366 61.942 62.300 0.013 0.000 0.886 144 V CB 0.622 32.426 31.823 -0.032 0.000 1.007 144 V HN 0.578 nan 8.190 nan 0.000 0.426 145 G N 4.843 113.684 108.800 0.067 0.000 2.698 145 G HA2 -0.161 3.771 3.960 -0.047 0.000 0.233 145 G HA3 -0.161 3.771 3.960 -0.047 0.000 0.233 145 G C 0.026 175.029 174.900 0.172 0.000 1.352 145 G CA 0.392 45.546 45.100 0.090 0.000 0.879 145 G HN 1.130 nan 8.290 nan 0.000 0.567 146 D N -0.544 119.963 120.400 0.177 0.000 2.395 146 D HA 0.383 4.995 4.640 -0.047 0.000 0.213 146 D C 0.784 177.320 176.300 0.393 0.000 1.110 146 D CA 0.356 54.514 54.000 0.263 0.000 0.835 146 D CB 0.594 41.476 40.800 0.136 0.000 0.965 146 D HN 0.422 nan 8.370 nan 0.000 0.505 147 Q N 0.428 120.341 119.800 0.187 0.000 2.353 147 Q HA 0.456 4.768 4.340 -0.047 0.000 0.268 147 Q C -0.814 174.763 176.000 -0.705 0.000 1.045 147 Q CA -0.732 54.981 55.803 -0.149 0.000 0.811 147 Q CB 2.588 31.280 28.738 -0.077 0.000 1.305 147 Q HN 0.265 nan 8.270 nan 0.000 0.447 148 I N 1.881 121.602 120.570 -1.416 0.000 2.813 148 I HA 0.192 4.334 4.170 -0.047 0.000 0.287 148 I C -0.275 175.489 176.117 -0.587 0.000 1.196 148 I CA 0.627 61.070 61.300 -1.429 0.000 1.421 148 I CB 0.427 37.711 38.000 -1.193 0.000 1.365 148 I HN 0.816 nan 8.210 nan 0.000 0.591 149 S N 5.102 120.521 115.700 -0.469 0.000 2.697 149 S HA 0.351 4.793 4.470 -0.047 0.000 0.289 149 S C 0.577 175.050 174.600 -0.212 0.000 1.149 149 S CA -0.604 57.440 58.200 -0.259 0.000 0.850 149 S CB 1.112 64.122 63.200 -0.316 0.000 1.151 149 S HN 0.660 nan 8.310 nan 0.000 0.491 150 F N 0.443 120.318 119.950 -0.123 0.000 2.202 150 F HA 0.119 4.640 4.527 -0.011 0.000 0.301 150 F C 2.290 178.044 175.800 -0.076 0.000 1.082 150 F CA 1.046 59.023 58.000 -0.039 0.000 1.313 150 F CB -1.335 37.547 39.000 -0.196 0.000 1.024 150 F HN 0.664 nan 8.300 nan 0.000 0.495 151 A N 0.851 122.966 122.820 -1.175 0.000 1.940 151 A HA -0.200 4.092 4.320 -0.047 0.000 0.219 151 A C 2.069 179.433 177.584 -0.367 0.000 1.176 151 A CA 1.951 53.514 52.037 -0.791 0.000 0.631 151 A CB -1.105 17.403 19.000 -0.820 0.000 0.814 151 A HN 0.513 nan 8.150 nan 0.000 0.446 152 D N -1.163 119.028 120.400 -0.348 0.000 2.104 152 D HA -0.180 4.432 4.640 -0.047 0.000 0.194 152 D C 1.739 177.886 176.300 -0.255 0.000 0.994 152 D CA 1.656 55.515 54.000 -0.235 0.000 0.830 152 D CB -0.327 40.262 40.800 -0.353 0.000 0.959 152 D HN 0.616 nan 8.370 nan 0.000 0.452 153 Y N 1.252 121.468 120.300 -0.141 0.000 2.181 153 Y HA -0.120 4.462 4.550 0.053 0.000 0.288 153 Y C 2.241 178.067 175.900 -0.123 0.000 1.146 153 Y CA 0.906 58.923 58.100 -0.138 0.000 1.164 153 Y CB -0.740 37.621 38.460 -0.164 0.000 0.982 153 Y HN 0.034 nan 8.280 nan 0.000 0.515 154 N N -0.073 118.640 118.700 0.021 0.000 2.142 154 N HA -0.182 4.530 4.740 -0.047 0.000 0.186 154 N C 1.877 177.332 175.510 -0.091 0.000 1.023 154 N CA 0.807 53.838 53.050 -0.032 0.000 0.852 154 N CB -0.163 38.304 38.487 -0.034 0.000 0.998 154 N HN 0.213 nan 8.380 nan 0.000 0.424 155 L N 1.174 122.312 121.223 -0.142 0.000 2.056 155 L HA -0.063 4.249 4.340 -0.047 0.000 0.207 155 L C 2.086 178.891 176.870 -0.107 0.000 1.078 155 L CA 1.194 55.900 54.840 -0.224 0.000 0.749 155 L CB -0.869 41.033 42.059 -0.262 0.000 0.901 155 L HN 0.237 nan 8.230 nan 0.000 0.433 156 L N -0.061 121.145 121.223 -0.029 0.000 2.012 156 L HA -0.245 4.067 4.340 -0.047 0.000 0.210 156 L C 2.168 179.027 176.870 -0.018 0.000 1.073 156 L CA 2.418 57.241 54.840 -0.029 0.000 0.748 156 L CB -1.087 40.915 42.059 -0.095 0.000 0.891 156 L HN 0.514 nan 8.230 nan 0.000 0.431 157 D N -1.081 119.315 120.400 -0.008 0.000 2.104 157 D HA -0.260 4.352 4.640 -0.047 0.000 0.194 157 D C 2.185 178.473 176.300 -0.021 0.000 0.994 157 D CA 1.599 55.606 54.000 0.011 0.000 0.830 157 D CB -0.190 40.621 40.800 0.018 0.000 0.959 157 D HN 0.339 nan 8.370 nan 0.000 0.452 158 L N 0.085 121.272 121.223 -0.060 0.000 2.012 158 L HA -0.115 4.197 4.340 -0.047 0.000 0.210 158 L C 2.118 178.993 176.870 0.008 0.000 1.073 158 L CA 1.550 56.353 54.840 -0.061 0.000 0.748 158 L CB -0.423 41.542 42.059 -0.155 0.000 0.891 158 L HN 0.202 nan 8.230 nan 0.000 0.431 159 L N -1.387 119.807 121.223 -0.048 0.000 2.093 159 L HA -0.210 4.102 4.340 -0.047 0.000 0.208 159 L C 2.487 179.393 176.870 0.060 0.000 1.085 159 L CA 1.096 55.934 54.840 -0.004 0.000 0.755 159 L CB -0.503 41.552 42.059 -0.007 0.000 0.904 159 L HN 0.319 nan 8.230 nan 0.000 0.435 160 L N 0.103 121.351 121.223 0.042 0.000 2.046 160 L HA -0.211 4.101 4.340 -0.047 0.000 0.208 160 L C 2.537 179.438 176.870 0.051 0.000 1.077 160 L CA 1.441 56.315 54.840 0.056 0.000 0.747 160 L CB -0.478 41.619 42.059 0.063 0.000 0.896 160 L HN 0.336 nan 8.230 nan 0.000 0.432 161 I N -3.643 116.927 120.570 0.000 0.000 2.546 161 I HA -0.208 3.934 4.170 -0.047 0.000 0.255 161 I C 2.089 178.153 176.117 -0.089 0.000 1.163 161 I CA 1.377 62.630 61.300 -0.079 0.000 1.457 161 I CB -0.600 37.234 38.000 -0.276 0.000 1.092 161 I HN 0.176 nan 8.210 nan 0.000 0.434 162 H N 0.994 120.032 119.070 -0.053 0.000 2.502 162 H HA 0.059 4.584 4.556 -0.051 0.000 0.283 162 H C 2.068 177.455 175.328 0.097 0.000 1.015 162 H CA 1.068 57.150 56.048 0.057 0.000 1.298 162 H CB 0.056 29.859 29.762 0.068 0.000 1.411 162 H HN 0.469 nan 8.280 nan 0.000 0.556 163 Q N -0.361 119.539 119.800 0.167 0.000 2.297 163 Q HA -0.048 4.264 4.340 -0.047 0.000 0.204 163 Q C 1.869 177.935 176.000 0.110 0.000 0.962 163 Q CA 0.879 56.763 55.803 0.134 0.000 0.879 163 Q CB 0.431 29.233 28.738 0.105 0.000 0.947 163 Q HN 0.319 nan 8.270 nan 0.000 0.462 164 V N 0.487 120.458 119.914 0.095 0.000 2.535 164 V HA -0.171 3.921 4.120 -0.047 0.000 0.246 164 V C 1.937 178.089 176.094 0.098 0.000 1.045 164 V CA 0.902 63.250 62.300 0.081 0.000 1.058 164 V CB -0.159 31.703 31.823 0.064 0.000 0.689 164 V HN 0.277 nan 8.190 nan 0.000 0.461 165 L N 0.561 121.854 121.223 0.117 0.000 2.056 165 L HA 0.226 4.538 4.340 -0.047 0.000 0.207 165 L C 1.101 178.054 176.870 0.138 0.000 1.078 165 L CA 1.920 56.842 54.840 0.138 0.000 0.749 165 L CB -0.296 41.849 42.059 0.143 0.000 0.901 165 L HN 0.232 nan 8.230 nan 0.000 0.433 166 A N -1.637 121.277 122.820 0.158 0.000 2.605 166 A HA 0.569 4.861 4.320 -0.047 0.000 0.293 166 A C -1.934 175.729 177.584 0.132 0.000 1.216 166 A CA -1.002 51.125 52.037 0.149 0.000 0.742 166 A CB 0.487 19.602 19.000 0.192 0.000 1.170 166 A HN 0.105 nan 8.150 nan 0.000 0.443 167 P HA -0.211 nan 4.420 nan 0.000 0.217 167 P C 1.385 178.740 177.300 0.091 0.000 1.162 167 P CA 2.362 65.514 63.100 0.087 0.000 0.901 167 P CB 0.349 32.089 31.700 0.067 0.000 0.793 168 G N -1.591 107.262 108.800 0.089 0.000 3.496 168 G HA2 0.245 4.178 3.960 -0.047 0.000 0.273 168 G HA3 0.245 4.178 3.960 -0.047 0.000 0.273 168 G C 1.251 176.224 174.900 0.121 0.000 1.279 168 G CA 0.444 45.596 45.100 0.088 0.000 1.041 168 G HN 0.265 nan 8.290 nan 0.000 0.539 169 A N 0.533 123.445 122.820 0.153 0.000 1.883 169 A HA -0.002 4.291 4.320 -0.047 0.000 0.217 169 A C 1.959 179.711 177.584 0.280 0.000 1.186 169 A CA 0.858 53.019 52.037 0.207 0.000 0.624 169 A CB -0.181 18.944 19.000 0.209 0.000 0.822 169 A HN 0.429 nan 8.150 nan 0.000 0.444 170 L N -0.433 120.933 121.223 0.238 0.000 2.685 170 L HA 0.078 4.390 4.340 -0.047 0.000 0.233 170 L C 0.849 177.837 176.870 0.198 0.000 1.173 170 L CA -0.208 54.818 54.840 0.310 0.000 0.961 170 L CB -0.289 41.900 42.059 0.217 0.000 1.217 170 L HN 0.182 nan 8.230 nan 0.000 0.478 171 D N 1.380 121.848 120.400 0.113 0.000 2.116 171 D HA -0.195 4.417 4.640 -0.047 0.000 0.193 171 D C 1.201 177.465 176.300 -0.060 0.000 0.998 171 D CA 1.546 55.562 54.000 0.027 0.000 0.836 171 D CB -0.107 40.699 40.800 0.010 0.000 0.951 171 D HN 0.428 nan 8.370 nan 0.000 0.449 172 N N -0.898 117.677 118.700 -0.208 0.000 2.322 172 N HA 0.086 4.799 4.740 -0.047 0.000 0.216 172 N C -0.631 174.433 175.510 -0.743 0.000 1.144 172 N CA -0.209 52.569 53.050 -0.454 0.000 0.830 172 N CB 0.305 38.454 38.487 -0.563 0.000 1.034 172 N HN 0.014 nan 8.380 nan 0.000 0.484 173 F N -0.390 119.570 119.950 0.016 0.000 2.660 173 F HA 0.358 4.864 4.527 -0.035 0.000 0.352 173 F C -1.982 173.829 175.800 0.019 0.000 1.257 173 F CA -2.274 55.736 58.000 0.016 0.000 1.200 173 F CB 1.640 40.656 39.000 0.026 0.000 1.473 173 F HN -0.134 nan 8.300 nan 0.000 0.561 174 P HA -0.191 nan 4.420 nan 0.000 0.215 174 P C 1.951 179.306 177.300 0.090 0.000 1.157 174 P CA 1.638 64.783 63.100 0.075 0.000 0.874 174 P CB 0.404 32.124 31.700 0.033 0.000 0.790 175 L N -1.680 119.600 121.223 0.095 0.000 2.017 175 L HA -0.164 4.148 4.340 -0.047 0.000 0.208 175 L C 2.531 179.460 176.870 0.099 0.000 1.073 175 L CA 1.403 56.285 54.840 0.071 0.000 0.745 175 L CB -1.036 41.044 42.059 0.036 0.000 0.894 175 L HN -0.035 nan 8.230 nan 0.000 0.432 176 L N -0.957 120.336 121.223 0.116 0.000 2.083 176 L HA -0.186 4.126 4.340 -0.047 0.000 0.209 176 L C 2.736 179.716 176.870 0.184 0.000 1.083 176 L CA 1.009 55.923 54.840 0.124 0.000 0.752 176 L CB -0.470 41.630 42.059 0.068 0.000 0.899 176 L HN 0.216 nan 8.230 nan 0.000 0.433 177 S N 0.062 115.858 115.700 0.160 0.000 2.356 177 S HA -0.171 4.271 4.470 -0.047 0.000 0.223 177 S C 2.175 176.834 174.600 0.097 0.000 1.032 177 S CA 1.294 59.568 58.200 0.124 0.000 1.005 177 S CB -0.304 62.959 63.200 0.105 0.000 0.867 177 S HN 0.506 nan 8.310 nan 0.000 0.449 178 A N 0.340 123.215 122.820 0.093 0.000 1.969 178 A HA -0.061 4.231 4.320 -0.047 0.000 0.218 178 A C 1.921 179.548 177.584 0.072 0.000 1.169 178 A CA 1.314 53.389 52.037 0.062 0.000 0.635 178 A CB -0.810 18.218 19.000 0.047 0.000 0.810 178 A HN 0.583 nan 8.150 nan 0.000 0.445 179 Y N 0.738 121.021 120.300 -0.029 0.000 2.114 179 Y HA -0.196 4.224 4.550 -0.217 0.000 0.284 179 Y C 2.312 178.187 175.900 -0.042 0.000 1.143 179 Y CA 2.068 60.137 58.100 -0.053 0.000 1.135 179 Y CB -0.576 37.853 38.460 -0.050 0.000 0.980 179 Y HN 0.051 nan 8.280 nan 0.000 0.499 180 V N 0.854 120.760 119.914 -0.013 0.000 2.255 180 V HA -0.380 3.712 4.120 -0.047 0.000 0.247 180 V C 2.733 178.759 176.094 -0.113 0.000 1.051 180 V CA 2.143 64.376 62.300 -0.113 0.000 1.018 180 V CB -1.749 30.085 31.823 0.019 0.000 0.641 180 V HN 0.600 nan 8.190 nan 0.000 0.445 181 A N -0.206 122.587 122.820 -0.046 0.000 1.902 181 A HA -0.281 4.011 4.320 -0.047 0.000 0.217 181 A C 2.389 179.934 177.584 -0.065 0.000 1.181 181 A CA 2.220 54.235 52.037 -0.037 0.000 0.623 181 A CB -0.601 18.394 19.000 -0.008 0.000 0.818 181 A HN 0.508 nan 8.150 nan 0.000 0.443 182 R N -0.953 119.493 120.500 -0.089 0.000 2.083 182 R HA -0.135 4.177 4.340 -0.047 0.000 0.237 182 R C 1.842 178.065 176.300 -0.128 0.000 1.137 182 R CA 1.768 57.806 56.100 -0.104 0.000 0.951 182 R CB -0.395 29.833 30.300 -0.119 0.000 0.851 182 R HN 0.393 nan 8.270 nan 0.000 0.434 183 L N 0.256 121.346 121.223 -0.221 0.000 2.141 183 L HA -0.041 4.271 4.340 -0.047 0.000 0.209 183 L C 2.289 179.094 176.870 -0.108 0.000 1.094 183 L CA 1.498 56.218 54.840 -0.199 0.000 0.763 183 L CB -0.396 41.433 42.059 -0.383 0.000 0.908 183 L HN 0.100 nan 8.230 nan 0.000 0.437 184 S N -0.591 115.050 115.700 -0.098 0.000 2.447 184 S HA -0.068 4.374 4.470 -0.047 0.000 0.233 184 S C 2.002 176.593 174.600 -0.015 0.000 1.006 184 S CA 0.888 59.064 58.200 -0.039 0.000 0.957 184 S CB -0.252 62.930 63.200 -0.030 0.000 0.773 184 S HN 0.473 nan 8.310 nan 0.000 0.507 185 A N 1.187 123.992 122.820 -0.023 0.000 2.169 185 A HA 0.153 4.446 4.320 -0.047 0.000 0.212 185 A C 0.922 178.509 177.584 0.005 0.000 1.153 185 A CA -0.076 51.957 52.037 -0.007 0.000 0.756 185 A CB -0.082 18.909 19.000 -0.014 0.000 0.813 185 A HN 0.335 nan 8.150 nan 0.000 0.471 186 R N 0.549 121.054 120.500 0.007 0.000 2.480 186 R HA 0.107 4.419 4.340 -0.047 0.000 0.303 186 R C -1.786 174.538 176.300 0.040 0.000 0.985 186 R CA -1.162 54.955 56.100 0.028 0.000 1.051 186 R CB 0.060 30.383 30.300 0.038 0.000 0.935 186 R HN 0.154 nan 8.270 nan 0.000 0.410 187 P HA -0.303 nan 4.420 nan 0.000 0.218 187 P C 0.474 177.810 177.300 0.060 0.000 1.165 187 P CA 1.696 64.823 63.100 0.044 0.000 0.922 187 P CB 0.200 31.924 31.700 0.040 0.000 0.794 188 K N -1.452 118.989 120.400 0.069 0.000 2.148 188 K HA -0.082 4.210 4.320 -0.047 0.000 0.204 188 K C 1.969 178.640 176.600 0.119 0.000 1.050 188 K CA 1.017 57.357 56.287 0.089 0.000 0.942 188 K CB -0.417 32.130 32.500 0.078 0.000 0.724 188 K HN 0.123 nan 8.250 nan 0.000 0.446 189 I N 1.478 122.108 120.570 0.100 0.000 2.233 189 I HA -0.209 3.934 4.170 -0.047 0.000 0.243 189 I C 2.350 178.543 176.117 0.127 0.000 1.093 189 I CA 1.316 62.687 61.300 0.119 0.000 1.380 189 I CB -0.894 37.153 38.000 0.079 0.000 1.067 189 I HN 0.161 nan 8.210 nan 0.000 0.413 190 K N 1.397 121.842 120.400 0.075 0.000 2.074 190 K HA -0.200 4.092 4.320 -0.047 0.000 0.209 190 K C 2.161 178.791 176.600 0.051 0.000 1.048 190 K CA 1.869 58.184 56.287 0.048 0.000 0.926 190 K CB -0.030 32.489 32.500 0.033 0.000 0.713 190 K HN 0.248 nan 8.250 nan 0.000 0.444 191 A N 0.510 123.375 122.820 0.075 0.000 1.933 191 A HA -0.152 4.140 4.320 -0.047 0.000 0.218 191 A C 1.975 179.609 177.584 0.084 0.000 1.175 191 A CA 1.307 53.386 52.037 0.071 0.000 0.628 191 A CB -0.732 18.317 19.000 0.082 0.000 0.814 191 A HN 0.537 nan 8.150 nan 0.000 0.444 192 F N 0.624 120.567 119.950 -0.011 0.000 2.113 192 F HA -0.053 4.449 4.527 -0.042 0.000 0.297 192 F C 1.747 177.459 175.800 -0.146 0.000 1.103 192 F CA 1.557 59.543 58.000 -0.024 0.000 1.248 192 F CB -0.275 38.721 39.000 -0.007 0.000 0.999 192 F HN 0.108 nan 8.300 nan 0.000 0.475 193 L N -0.690 120.411 121.223 -0.202 0.000 2.549 193 L HA -0.126 4.186 4.340 -0.047 0.000 0.229 193 L C 2.266 179.020 176.870 -0.193 0.000 1.158 193 L CA 1.149 55.723 54.840 -0.444 0.000 0.842 193 L CB -0.653 41.312 42.059 -0.156 0.000 0.952 193 L HN 0.239 nan 8.230 nan 0.000 0.452 194 S N -1.080 114.552 115.700 -0.114 0.000 2.512 194 S HA 0.049 4.491 4.470 -0.047 0.000 0.216 194 S C 1.046 175.621 174.600 -0.041 0.000 1.006 194 S CA -0.123 58.055 58.200 -0.037 0.000 0.915 194 S CB 0.172 63.365 63.200 -0.012 0.000 0.824 194 S HN 0.457 nan 8.310 nan 0.000 0.497 195 S N 2.489 118.133 115.700 -0.092 0.000 2.579 195 S HA 0.231 4.673 4.470 -0.047 0.000 0.275 195 S C -1.372 173.197 174.600 -0.052 0.000 1.345 195 S CA -0.755 57.401 58.200 -0.073 0.000 1.031 195 S CB 0.624 63.764 63.200 -0.101 0.000 0.892 195 S HN 0.269 nan 8.310 nan 0.000 0.529 196 P HA -0.089 nan 4.420 nan 0.000 0.217 196 P C 0.865 178.146 177.300 -0.031 0.000 1.151 196 P CA 1.141 64.225 63.100 -0.027 0.000 0.828 196 P CB 0.029 31.716 31.700 -0.022 0.000 0.788 197 E N -0.907 119.274 120.200 -0.032 0.000 2.130 197 E HA -0.224 4.098 4.350 -0.047 0.000 0.196 197 E C 2.170 178.761 176.600 -0.015 0.000 0.998 197 E CA 1.387 57.781 56.400 -0.010 0.000 0.806 197 E CB -0.978 28.729 29.700 0.012 0.000 0.738 197 E HN 0.508 nan 8.360 nan 0.000 0.459 198 H N -0.507 118.447 119.070 -0.194 0.000 2.355 198 H HA 0.036 4.565 4.556 -0.045 0.000 0.303 198 H C 1.819 177.070 175.328 -0.128 0.000 1.061 198 H CA 1.375 57.273 56.048 -0.249 0.000 1.368 198 H CB -0.082 29.306 29.762 -0.624 0.000 1.412 198 H HN 0.002 nan 8.280 nan 0.000 0.523 199 V N 1.184 121.036 119.914 -0.102 0.000 2.332 199 V HA -0.282 3.810 4.120 -0.047 0.000 0.248 199 V C 1.667 177.691 176.094 -0.117 0.000 1.055 199 V CA 2.319 64.558 62.300 -0.101 0.000 1.038 199 V CB -0.636 31.178 31.823 -0.015 0.000 0.651 199 V HN 0.561 nan 8.190 nan 0.000 0.450 200 N N -0.581 118.070 118.700 -0.081 0.000 2.459 200 N HA -0.074 4.638 4.740 -0.047 0.000 0.181 200 N C 1.104 176.576 175.510 -0.062 0.000 1.046 200 N CA -0.001 53.015 53.050 -0.057 0.000 0.904 200 N CB 0.037 38.505 38.487 -0.032 0.000 0.964 200 N HN 0.353 nan 8.380 nan 0.000 0.444 201 R N 2.241 122.686 120.500 -0.093 0.000 2.267 201 R HA 0.177 4.489 4.340 -0.047 0.000 0.319 201 R C -2.426 173.821 176.300 -0.088 0.000 1.067 201 R CA -1.701 54.360 56.100 -0.065 0.000 0.936 201 R CB 0.725 31.004 30.300 -0.035 0.000 1.006 201 R HN -0.027 nan 8.270 nan 0.000 0.452 202 P HA -0.009 nan 4.420 nan 0.000 0.272 202 P C 0.558 177.843 177.300 -0.025 0.000 1.223 202 P CA 0.025 63.096 63.100 -0.049 0.000 0.784 202 P CB 0.873 32.548 31.700 -0.042 0.000 0.923 203 I N 1.068 121.623 120.570 -0.026 0.000 2.179 203 I HA -0.225 3.917 4.170 -0.047 0.000 0.242 203 I C 0.949 177.104 176.117 0.062 0.000 1.088 203 I CA 1.698 63.012 61.300 0.023 0.000 1.357 203 I CB -0.438 37.580 38.000 0.030 0.000 1.051 203 I HN 0.464 nan 8.210 nan 0.000 0.409 204 N N -0.837 117.861 118.700 -0.002 0.000 2.545 204 N HA 0.347 5.059 4.740 -0.047 0.000 0.289 204 N C 0.690 176.193 175.510 -0.012 0.000 1.279 204 N CA -0.113 52.939 53.050 0.003 0.000 0.824 204 N CB 1.152 39.499 38.487 -0.234 0.000 1.395 204 N HN -0.044 nan 8.380 nan 0.000 0.526 205 G N -0.583 108.276 108.800 0.099 0.000 2.534 205 G HA2 -0.191 3.741 3.960 -0.047 0.000 0.217 205 G HA3 -0.191 3.741 3.960 -0.047 0.000 0.217 205 G C 0.450 175.342 174.900 -0.014 0.000 1.128 205 G CA 0.481 45.602 45.100 0.035 0.000 0.784 205 G HN 0.805 nan 8.290 nan 0.000 0.542 206 N N -1.212 117.435 118.700 -0.088 0.000 2.214 206 N HA 0.292 5.004 4.740 -0.047 0.000 0.214 206 N C 1.536 176.931 175.510 -0.193 0.000 1.132 206 N CA 0.390 53.357 53.050 -0.139 0.000 0.856 206 N CB 0.431 38.809 38.487 -0.182 0.000 1.020 206 N HN 0.174 nan 8.380 nan 0.000 0.509 207 G N 1.184 109.877 108.800 -0.179 0.000 2.302 207 G HA2 -0.371 3.562 3.960 -0.047 0.000 0.263 207 G HA3 -0.371 3.562 3.960 -0.047 0.000 0.263 207 G C 0.019 174.771 174.900 -0.247 0.000 0.995 207 G CA 0.414 45.410 45.100 -0.173 0.000 0.622 207 G HN 0.429 nan 8.290 nan 0.000 0.538 208 K N 1.144 121.316 120.400 -0.380 0.000 2.295 208 K HA 0.475 4.767 4.320 -0.047 0.000 0.270 208 K C 0.726 177.056 176.600 -0.450 0.000 1.011 208 K CA 0.738 56.683 56.287 -0.570 0.000 0.953 208 K CB 0.485 32.429 32.500 -0.926 0.000 0.956 208 K HN 0.792 nan 8.250 nan 0.000 0.477 209 Q N 0.000 119.581 119.800 -0.365 0.000 2.315 209 Q HA 0.000 4.312 4.340 -0.047 0.000 0.214 209 Q CA 0.000 55.737 55.803 -0.110 0.000 1.022 209 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481