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 1g79_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGLRRRDLPA DPLTLFERWL SQACEAKLAD PTAMVVATVD EHGQPYQRIV DATA SEQUENCE LLKHYDEKGM VFYTNLGSRK AHQIENNPRV SLLFPWHTLE RQVMVIGKAE DATA SEQUENCE RLSTLEVMKY FHSRPRDSQI GAWVSKQSSR ISARGILESK FLELKQKFQQ DATA SEQUENCE GEVPLPSFWG GFRVSLEQIE FWQGGEHRLH DRFLYQREND AWKIDRLAP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.906 174.900 0.010 0.000 0.946 20 G CA 0.000 45.100 45.100 0.001 0.000 0.502 21 G N -0.755 108.056 108.800 0.018 0.000 2.343 21 G HA2 0.399 4.359 3.960 0.000 0.000 0.562 21 G HA3 0.399 4.359 3.960 0.000 0.000 0.562 21 G C -1.930 173.017 174.900 0.078 0.000 1.269 21 G CA -0.225 44.897 45.100 0.037 0.000 1.011 21 G HN 1.187 nan 8.290 nan 0.000 0.498 22 L N 0.864 122.162 121.223 0.125 0.000 2.388 22 L HA 0.769 5.109 4.340 0.000 0.000 0.267 22 L C -0.024 176.990 176.870 0.241 0.000 0.995 22 L CA -0.860 54.096 54.840 0.193 0.000 0.864 22 L CB 1.156 43.402 42.059 0.312 0.000 1.216 22 L HN 0.610 nan 8.230 nan 0.000 0.430 23 R N 2.821 123.390 120.500 0.115 0.000 2.540 23 R HA 0.414 4.754 4.340 0.000 0.000 0.287 23 R C 1.017 177.277 176.300 -0.067 0.000 0.980 23 R CA -0.623 55.541 56.100 0.106 0.000 0.966 23 R CB 1.324 31.656 30.300 0.053 0.000 1.106 23 R HN 0.620 nan 8.270 nan 0.000 0.480 24 R N 2.309 122.789 120.500 -0.033 0.000 2.103 24 R HA -0.200 4.140 4.340 0.000 0.000 0.242 24 R C 1.670 177.831 176.300 -0.232 0.000 1.142 24 R CA 2.206 58.120 56.100 -0.311 0.000 0.960 24 R CB 0.024 30.312 30.300 -0.020 0.000 0.858 24 R HN 0.580 nan 8.270 nan 0.000 0.439 25 R N -0.366 120.072 120.500 -0.104 0.000 2.249 25 R HA -0.081 4.260 4.340 0.000 0.000 0.230 25 R C 0.386 176.629 176.300 -0.095 0.000 1.121 25 R CA 1.723 57.774 56.100 -0.081 0.000 0.997 25 R CB -0.082 30.196 30.300 -0.037 0.000 0.867 25 R HN 0.226 nan 8.270 nan 0.000 0.465 26 D N 0.320 120.648 120.400 -0.121 0.000 2.369 26 D HA 0.087 4.727 4.640 0.000 0.000 0.211 26 D C -0.283 175.924 176.300 -0.154 0.000 1.077 26 D CA -0.074 53.862 54.000 -0.107 0.000 0.842 26 D CB 0.282 41.041 40.800 -0.068 0.000 0.947 26 D HN 0.063 nan 8.370 nan 0.000 0.509 27 L N 3.379 124.461 121.223 -0.235 0.000 2.410 27 L HA 0.211 4.551 4.340 0.000 0.000 0.273 27 L C -1.682 175.095 176.870 -0.156 0.000 1.152 27 L CA -1.449 53.232 54.840 -0.266 0.000 0.855 27 L CB -0.028 41.776 42.059 -0.425 0.000 1.129 27 L HN -0.116 nan 8.230 nan 0.000 0.463 28 P HA 0.178 nan 4.420 nan 0.000 0.277 28 P C 0.042 177.340 177.300 -0.003 0.000 1.240 28 P CA -0.483 62.568 63.100 -0.083 0.000 0.798 28 P CB 0.994 32.618 31.700 -0.126 0.000 0.979 29 A N 1.658 124.491 122.820 0.021 0.000 1.940 29 A HA -0.134 4.186 4.320 0.000 0.000 0.219 29 A C 1.033 178.691 177.584 0.123 0.000 1.176 29 A CA 1.470 53.564 52.037 0.096 0.000 0.631 29 A CB -0.805 18.248 19.000 0.089 0.000 0.814 29 A HN 0.619 nan 8.150 nan 0.000 0.446 30 D N -1.068 119.329 120.400 -0.004 0.000 2.317 30 D HA 0.273 4.913 4.640 0.000 0.000 0.234 30 D C -1.691 174.355 176.300 -0.423 0.000 1.112 30 D CA -2.390 51.523 54.000 -0.146 0.000 0.840 30 D CB 1.443 42.230 40.800 -0.022 0.000 1.078 30 D HN 0.031 nan 8.370 nan 0.000 0.486 31 P HA -0.119 nan 4.420 nan 0.000 0.219 31 P C 1.714 178.721 177.300 -0.489 0.000 1.146 31 P CA 0.642 63.044 63.100 -1.165 0.000 0.808 31 P CB 0.476 31.179 31.700 -1.662 0.000 0.779 32 L N -0.807 120.229 121.223 -0.310 0.000 2.201 32 L HA -0.100 4.240 4.340 0.000 0.000 0.212 32 L C 2.482 179.366 176.870 0.023 0.000 1.105 32 L CA 1.506 56.316 54.840 -0.050 0.000 0.775 32 L CB -1.466 40.635 42.059 0.070 0.000 0.913 32 L HN 0.034 nan 8.230 nan 0.000 0.440 33 T N 0.343 114.846 114.554 -0.085 0.000 2.708 33 T HA -0.203 4.147 4.350 0.000 0.000 0.266 33 T C 1.838 176.454 174.700 -0.139 0.000 1.037 33 T CA 1.302 63.359 62.100 -0.072 0.000 1.146 33 T CB -0.215 68.594 68.868 -0.098 0.000 0.865 33 T HN 0.119 nan 8.240 nan 0.000 0.435 34 L N 0.545 121.578 121.223 -0.317 0.000 2.093 34 L HA 0.143 4.483 4.340 0.000 0.000 0.208 34 L C 1.993 178.636 176.870 -0.377 0.000 1.085 34 L CA 1.447 55.967 54.840 -0.533 0.000 0.755 34 L CB -0.818 40.573 42.059 -1.114 0.000 0.904 34 L HN 0.285 nan 8.230 nan 0.000 0.435 35 F N 0.366 120.169 119.950 -0.245 0.000 2.134 35 F HA -0.227 4.300 4.527 0.000 0.000 0.299 35 F C 2.497 178.271 175.800 -0.044 0.000 1.097 35 F CA 1.981 59.935 58.000 -0.077 0.000 1.264 35 F CB -0.143 38.718 39.000 -0.231 0.000 1.001 35 F HN 0.270 nan 8.300 nan 0.000 0.479 36 E N 0.124 120.305 120.200 -0.032 0.000 2.077 36 E HA -0.274 4.076 4.350 0.000 0.000 0.193 36 E C 2.443 179.002 176.600 -0.069 0.000 0.989 36 E CA 1.152 57.547 56.400 -0.008 0.000 0.800 36 E CB -0.156 29.646 29.700 0.170 0.000 0.746 36 E HN 0.390 nan 8.360 nan 0.000 0.452 37 R N -0.561 119.918 120.500 -0.035 0.000 2.073 37 R HA -0.153 4.187 4.340 0.000 0.000 0.234 37 R C 2.027 178.379 176.300 0.087 0.000 1.134 37 R CA 1.887 58.002 56.100 0.026 0.000 0.952 37 R CB -0.231 30.099 30.300 0.049 0.000 0.850 37 R HN 0.277 nan 8.270 nan 0.000 0.433 38 W N 0.394 121.572 121.300 -0.204 0.000 2.363 38 W HA -0.125 4.535 4.660 0.000 0.000 0.296 38 W C 1.882 178.030 176.519 -0.618 0.000 1.212 38 W CA 0.423 57.602 57.345 -0.277 0.000 1.260 38 W CB -0.903 28.554 29.460 -0.006 0.000 1.131 38 W HN 0.185 nan 8.180 nan 0.000 0.530 39 L N 0.138 121.109 121.223 -0.421 0.000 2.056 39 L HA -0.137 4.203 4.340 0.000 0.000 0.207 39 L C 2.604 179.272 176.870 -0.337 0.000 1.078 39 L CA 2.493 57.005 54.840 -0.546 0.000 0.749 39 L CB -1.481 40.263 42.059 -0.525 0.000 0.901 39 L HN -0.094 nan 8.230 nan 0.000 0.433 40 S N -0.912 114.668 115.700 -0.199 0.000 2.359 40 S HA -0.276 4.194 4.470 0.000 0.000 0.224 40 S C 1.943 176.449 174.600 -0.158 0.000 1.035 40 S CA 1.807 59.935 58.200 -0.121 0.000 1.018 40 S CB -0.287 62.877 63.200 -0.060 0.000 0.876 40 S HN 0.711 nan 8.310 nan 0.000 0.448 41 Q N 0.271 119.956 119.800 -0.191 0.000 2.167 41 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 41 Q C 2.506 178.331 176.000 -0.291 0.000 0.970 41 Q CA 1.237 56.915 55.803 -0.209 0.000 0.855 41 Q CB -0.359 28.254 28.738 -0.208 0.000 0.911 41 Q HN 0.700 nan 8.270 nan 0.000 0.438 42 A N 0.562 123.113 122.820 -0.449 0.000 1.898 42 A HA -0.179 4.141 4.320 0.000 0.000 0.216 42 A C 2.324 179.732 177.584 -0.293 0.000 1.181 42 A CA 1.278 52.998 52.037 -0.528 0.000 0.620 42 A CB -0.869 17.547 19.000 -0.973 0.000 0.819 42 A HN 0.489 nan 8.150 nan 0.000 0.442 43 C N -0.497 118.674 119.300 -0.215 0.000 2.436 43 C HA -0.097 4.363 4.460 0.000 0.000 0.277 43 C C 2.687 177.621 174.990 -0.093 0.000 1.241 43 C CA 1.048 60.002 59.018 -0.106 0.000 1.721 43 C CB -1.246 26.459 27.740 -0.059 0.000 2.043 43 C HN 0.793 nan 8.230 nan 0.000 0.472 44 E N 1.627 121.764 120.200 -0.104 0.000 2.147 44 E HA -0.254 4.096 4.350 0.000 0.000 0.199 44 E C 1.926 178.474 176.600 -0.087 0.000 1.005 44 E CA 1.801 58.151 56.400 -0.083 0.000 0.810 44 E CB -0.210 29.437 29.700 -0.088 0.000 0.736 44 E HN 0.617 nan 8.360 nan 0.000 0.460 45 A N 0.483 123.233 122.820 -0.118 0.000 2.238 45 A HA 0.044 4.364 4.320 0.000 0.000 0.208 45 A C 0.428 177.960 177.584 -0.086 0.000 1.177 45 A CA 0.565 52.537 52.037 -0.108 0.000 0.804 45 A CB -0.103 18.810 19.000 -0.144 0.000 0.823 45 A HN 0.271 nan 8.150 nan 0.000 0.482 46 K N -1.098 119.257 120.400 -0.075 0.000 3.096 46 K HA -0.155 4.165 4.320 0.000 0.000 0.266 46 K C -0.358 176.214 176.600 -0.047 0.000 1.043 46 K CA 0.581 56.840 56.287 -0.048 0.000 0.758 46 K CB -2.493 29.988 32.500 -0.033 0.000 1.260 46 K HN 0.590 nan 8.250 nan 0.000 0.481 47 L N 0.327 121.508 121.223 -0.070 0.000 2.439 47 L HA 0.304 4.644 4.340 0.000 0.000 0.269 47 L C 1.122 177.991 176.870 -0.002 0.000 1.179 47 L CA -0.280 54.529 54.840 -0.053 0.000 0.828 47 L CB 0.548 42.552 42.059 -0.092 0.000 1.106 47 L HN 0.371 nan 8.230 nan 0.000 0.467 48 A N 1.875 124.706 122.820 0.018 0.000 2.488 48 A HA 0.107 4.428 4.320 0.000 0.000 0.249 48 A C 0.207 177.843 177.584 0.086 0.000 1.083 48 A CA -0.337 51.726 52.037 0.044 0.000 0.768 48 A CB -0.118 18.906 19.000 0.039 0.000 1.017 48 A HN 0.915 nan 8.150 nan 0.000 0.496 49 D N 1.973 122.431 120.400 0.097 0.000 2.904 49 D HA -0.138 4.502 4.640 0.000 0.000 0.231 49 D C -1.894 174.532 176.300 0.210 0.000 1.185 49 D CA 0.896 54.980 54.000 0.139 0.000 0.783 49 D CB -0.884 39.992 40.800 0.127 0.000 0.961 49 D HN 0.400 nan 8.370 nan 0.000 0.409 50 P HA -0.157 nan 4.420 nan 0.000 0.219 50 P C 1.577 179.179 177.300 0.504 0.000 1.146 50 P CA 1.576 64.838 63.100 0.270 0.000 0.808 50 P CB 0.091 31.843 31.700 0.087 0.000 0.779 51 T N -4.338 110.448 114.554 0.388 0.000 3.129 51 T HA 0.374 4.724 4.350 0.000 0.000 0.251 51 T C 0.840 175.756 174.700 0.360 0.000 1.117 51 T CA -0.255 62.118 62.100 0.456 0.000 1.034 51 T CB -0.601 68.484 68.868 0.361 0.000 0.968 51 T HN 0.008 nan 8.240 nan 0.000 0.526 52 A N 2.838 125.820 122.820 0.270 0.000 2.450 52 A HA 0.661 4.981 4.320 0.000 0.000 0.255 52 A C 0.258 177.787 177.584 -0.092 0.000 1.096 52 A CA -0.668 51.427 52.037 0.096 0.000 0.778 52 A CB -0.287 18.771 19.000 0.096 0.000 1.031 52 A HN 0.781 nan 8.150 nan 0.000 0.494 53 M N 1.659 121.076 119.600 -0.306 0.000 2.501 53 M HA 0.656 5.137 4.480 0.000 0.000 0.293 53 M C -1.527 174.507 176.300 -0.444 0.000 1.192 53 M CA -0.844 54.066 55.300 -0.650 0.000 0.886 53 M CB 1.920 33.774 32.600 -1.244 0.000 1.710 53 M HN 0.150 nan 8.290 nan 0.000 0.457 54 V N 2.899 122.567 119.914 -0.410 0.000 2.406 54 V HA 0.366 4.486 4.120 0.000 0.000 0.272 54 V C -0.112 175.788 176.094 -0.323 0.000 1.043 54 V CA -0.622 61.500 62.300 -0.297 0.000 0.915 54 V CB 1.116 32.807 31.823 -0.220 0.000 0.988 54 V HN 0.689 nan 8.190 nan 0.000 0.466 55 V N 4.668 124.388 119.914 -0.323 0.000 2.394 55 V HA 0.717 4.837 4.120 0.000 0.000 0.282 55 V C 0.506 176.472 176.094 -0.213 0.000 1.031 55 V CA -0.413 61.692 62.300 -0.326 0.000 0.881 55 V CB 1.403 32.931 31.823 -0.492 0.000 0.982 55 V HN 0.967 nan 8.190 nan 0.000 0.451 56 A N 4.177 126.898 122.820 -0.165 0.000 2.304 56 A HA 0.894 5.215 4.320 0.000 0.000 0.323 56 A C 0.235 177.769 177.584 -0.083 0.000 1.195 56 A CA -0.320 51.656 52.037 -0.101 0.000 0.826 56 A CB 1.126 20.071 19.000 -0.091 0.000 1.184 56 A HN 0.920 nan 8.150 nan 0.000 0.496 57 T N -1.475 113.055 114.554 -0.040 0.000 2.888 57 T HA 0.763 5.113 4.350 0.000 0.000 0.288 57 T C -0.743 173.970 174.700 0.021 0.000 1.063 57 T CA -0.738 61.338 62.100 -0.040 0.000 1.010 57 T CB 1.367 70.192 68.868 -0.073 0.000 1.214 57 T HN 0.757 nan 8.240 nan 0.000 0.533 58 V N 2.189 122.108 119.914 0.008 0.000 2.638 58 V HA 0.484 4.604 4.120 0.000 0.000 0.306 58 V C -0.441 175.667 176.094 0.024 0.000 1.052 58 V CA -1.005 61.322 62.300 0.045 0.000 0.885 58 V CB 1.538 33.369 31.823 0.014 0.000 0.999 58 V HN 1.161 nan 8.190 nan 0.000 0.424 59 D N 2.896 123.339 120.400 0.073 0.000 2.447 59 D HA 0.066 4.706 4.640 0.000 0.000 0.265 59 D C 1.188 177.442 176.300 -0.077 0.000 1.250 59 D CA -0.228 53.763 54.000 -0.016 0.000 1.046 59 D CB 0.617 41.433 40.800 0.027 0.000 1.095 59 D HN 0.726 nan 8.370 nan 0.000 0.555 60 E N -0.721 119.349 120.200 -0.217 0.000 2.333 60 E HA -0.258 4.092 4.350 0.000 0.000 0.198 60 E C 0.587 177.003 176.600 -0.306 0.000 1.007 60 E CA 1.048 57.277 56.400 -0.285 0.000 0.845 60 E CB -0.610 28.872 29.700 -0.363 0.000 0.766 60 E HN 0.634 nan 8.360 nan 0.000 0.507 61 H N -0.472 118.614 119.070 0.027 0.000 2.551 61 H HA 0.305 4.861 4.556 0.000 0.000 0.271 61 H C 1.068 176.410 175.328 0.023 0.000 0.984 61 H CA 0.201 56.263 56.048 0.024 0.000 1.164 61 H CB 1.163 30.944 29.762 0.031 0.000 1.437 61 H HN 0.371 nan 8.280 nan 0.000 0.550 62 G N 1.104 109.954 108.800 0.083 0.000 2.141 62 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 62 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 62 G C 0.194 175.135 174.900 0.069 0.000 0.982 62 G CA 0.112 45.248 45.100 0.059 0.000 0.662 62 G HN 0.427 nan 8.290 nan 0.000 0.527 63 Q N 1.516 121.388 119.800 0.119 0.000 2.314 63 Q HA 0.554 4.894 4.340 0.000 0.000 0.257 63 Q C -1.986 174.085 176.000 0.118 0.000 0.975 63 Q CA -2.259 53.602 55.803 0.096 0.000 0.933 63 Q CB 1.371 30.197 28.738 0.148 0.000 1.195 63 Q HN 0.330 nan 8.270 nan 0.000 0.426 64 P HA 0.147 nan 4.420 nan 0.000 0.277 64 P C -1.345 175.947 177.300 -0.014 0.000 1.240 64 P CA -0.133 62.990 63.100 0.038 0.000 0.798 64 P CB 0.714 32.398 31.700 -0.025 0.000 0.979 65 Y N -0.225 120.045 120.300 -0.049 0.000 2.512 65 Y HA 0.425 4.975 4.550 -0.000 0.000 0.348 65 Y C 0.515 176.370 175.900 -0.075 0.000 0.990 65 Y CA -0.334 57.735 58.100 -0.051 0.000 1.033 65 Y CB 2.637 41.072 38.460 -0.041 0.000 1.259 65 Y HN 0.326 nan 8.280 nan 0.000 0.461 66 Q N 3.071 122.911 119.800 0.067 0.000 2.456 66 Q HA 0.767 5.108 4.340 0.000 0.000 0.283 66 Q C -1.291 174.697 176.000 -0.020 0.000 1.084 66 Q CA -1.426 54.366 55.803 -0.018 0.000 0.801 66 Q CB 3.392 32.089 28.738 -0.068 0.000 1.434 66 Q HN 0.608 nan 8.270 nan 0.000 0.419 67 R N 0.768 121.223 120.500 -0.074 0.000 2.687 67 R HA 0.411 4.751 4.340 0.000 0.000 0.265 67 R C -1.894 174.330 176.300 -0.128 0.000 1.048 67 R CA -0.557 55.501 56.100 -0.071 0.000 0.884 67 R CB 0.286 30.560 30.300 -0.043 0.000 1.258 67 R HN 0.686 nan 8.270 nan 0.000 0.469 68 I N 2.194 122.704 120.570 -0.100 0.000 2.428 68 I HA 0.415 4.585 4.170 0.000 0.000 0.289 68 I C 0.596 176.639 176.117 -0.123 0.000 1.019 68 I CA -0.763 60.462 61.300 -0.124 0.000 1.351 68 I CB 1.582 39.542 38.000 -0.067 0.000 1.412 68 I HN 0.544 nan 8.210 nan 0.000 0.513 69 V N 4.665 124.469 119.914 -0.184 0.000 3.160 69 V HA 0.576 4.696 4.120 0.000 0.000 0.310 69 V C -0.806 175.256 176.094 -0.054 0.000 1.181 69 V CA -1.035 61.188 62.300 -0.129 0.000 1.047 69 V CB 2.128 33.754 31.823 -0.329 0.000 1.068 69 V HN 0.489 nan 8.190 nan 0.000 0.441 70 L N 2.366 123.638 121.223 0.082 0.000 2.289 70 L HA 0.502 4.842 4.340 0.000 0.000 0.285 70 L C -0.270 176.725 176.870 0.208 0.000 1.049 70 L CA -0.713 54.217 54.840 0.151 0.000 0.804 70 L CB 1.543 43.726 42.059 0.207 0.000 1.195 70 L HN 0.691 nan 8.230 nan 0.000 0.428 71 L N 4.508 125.876 121.223 0.243 0.000 2.410 71 L HA 0.117 4.457 4.340 0.000 0.000 0.273 71 L C 0.764 177.833 176.870 0.332 0.000 1.144 71 L CA 0.725 55.757 54.840 0.321 0.000 0.863 71 L CB 0.197 42.540 42.059 0.474 0.000 1.140 71 L HN 0.493 nan 8.230 nan 0.000 0.463 72 K N 2.918 123.502 120.400 0.308 0.000 2.391 72 K HA 0.206 4.526 4.320 0.000 0.000 0.197 72 K C -0.463 176.352 176.600 0.359 0.000 1.087 72 K CA 0.095 56.557 56.287 0.293 0.000 1.012 72 K CB 0.135 32.746 32.500 0.185 0.000 0.925 72 K HN 0.835 nan 8.250 nan 0.000 0.547 73 H N -0.785 118.432 119.070 0.244 0.000 3.060 73 H HA 0.356 4.912 4.556 0.000 0.000 0.330 73 H C -1.908 173.580 175.328 0.266 0.000 1.305 73 H CA -1.090 55.075 56.048 0.196 0.000 1.209 73 H CB 0.947 30.780 29.762 0.118 0.000 1.913 73 H HN -0.027 nan 8.280 nan 0.000 0.534 74 Y N 1.569 121.436 120.300 -0.721 0.000 2.558 74 Y HA 0.627 5.177 4.550 0.000 0.000 0.333 74 Y C -1.922 173.722 175.900 -0.427 0.000 1.125 74 Y CA -0.706 57.165 58.100 -0.382 0.000 1.039 74 Y CB 1.399 39.775 38.460 -0.140 0.000 1.331 74 Y HN 0.874 nan 8.280 nan 0.000 0.456 75 D N -0.038 120.339 120.400 -0.038 0.000 2.792 75 D HA 0.120 4.760 4.640 0.000 0.000 0.335 75 D C 0.565 176.932 176.300 0.111 0.000 1.353 75 D CA -0.243 53.764 54.000 0.012 0.000 0.839 75 D CB 0.117 40.927 40.800 0.016 0.000 1.396 75 D HN 0.610 nan 8.370 nan 0.000 0.479 76 E N 0.718 120.988 120.200 0.115 0.000 2.219 76 E HA -0.256 4.094 4.350 0.000 0.000 0.198 76 E C 0.887 177.561 176.600 0.124 0.000 0.998 76 E CA 1.297 57.783 56.400 0.144 0.000 0.818 76 E CB -0.369 29.416 29.700 0.142 0.000 0.741 76 E HN 0.575 nan 8.360 nan 0.000 0.477 77 K N 0.545 121.005 120.400 0.100 0.000 2.366 77 K HA 0.161 4.481 4.320 0.000 0.000 0.198 77 K C 0.865 177.512 176.600 0.078 0.000 1.044 77 K CA 0.652 56.986 56.287 0.079 0.000 0.973 77 K CB 0.314 32.856 32.500 0.070 0.000 0.767 77 K HN 0.359 nan 8.250 nan 0.000 0.475 78 G N 0.152 109.007 108.800 0.091 0.000 2.346 78 G HA2 -0.011 3.949 3.960 0.000 0.000 0.294 78 G HA3 -0.011 3.949 3.960 0.000 0.000 0.294 78 G C -1.514 173.438 174.900 0.086 0.000 1.294 78 G CA -1.074 44.071 45.100 0.075 0.000 0.962 78 G HN -0.057 nan 8.290 nan 0.000 0.508 79 M N 0.436 120.081 119.600 0.075 0.000 2.268 79 M HA 0.593 5.073 4.480 0.000 0.000 0.344 79 M C -0.274 176.105 176.300 0.132 0.000 1.106 79 M CA -0.891 54.479 55.300 0.116 0.000 1.010 79 M CB 2.021 34.672 32.600 0.085 0.000 1.649 79 M HN 0.336 nan 8.290 nan 0.000 0.443 80 V N 4.110 124.110 119.914 0.143 0.000 2.483 80 V HA 0.671 4.791 4.120 0.000 0.000 0.295 80 V C -0.735 175.388 176.094 0.049 0.000 1.035 80 V CA -0.534 61.768 62.300 0.003 0.000 0.896 80 V CB 1.510 33.305 31.823 -0.046 0.000 0.986 80 V HN 0.781 nan 8.190 nan 0.000 0.447 81 F N 2.858 122.659 119.950 -0.250 0.000 2.645 81 F HA 0.833 5.360 4.527 0.000 0.000 0.310 81 F C -1.712 173.802 175.800 -0.476 0.000 1.102 81 F CA -1.360 56.514 58.000 -0.209 0.000 0.952 81 F CB 1.379 40.343 39.000 -0.061 0.000 1.326 81 F HN 0.341 nan 8.300 nan 0.000 0.456 82 Y N 0.229 120.513 120.300 -0.027 0.000 2.487 82 Y HA 0.774 5.324 4.550 0.000 0.000 0.337 82 Y C 0.461 176.263 175.900 -0.164 0.000 1.076 82 Y CA -0.735 57.162 58.100 -0.338 0.000 1.115 82 Y CB 2.195 40.373 38.460 -0.470 0.000 1.235 82 Y HN 0.999 nan 8.280 nan 0.000 0.468 83 T N 0.469 114.804 114.554 -0.365 0.000 2.700 83 T HA 0.220 4.570 4.350 0.000 0.000 0.307 83 T C -1.787 172.689 174.700 -0.373 0.000 1.580 83 T CA -1.007 61.017 62.100 -0.127 0.000 0.992 83 T CB 1.047 70.048 68.868 0.221 0.000 1.577 83 T HN 0.703 nan 8.240 nan 0.000 0.496 84 N N 1.300 119.986 118.700 -0.024 0.000 2.458 84 N HA 0.309 5.049 4.740 0.000 0.000 0.270 84 N C 1.372 176.918 175.510 0.059 0.000 1.102 84 N CA -0.267 52.841 53.050 0.096 0.000 0.967 84 N CB 0.459 39.097 38.487 0.252 0.000 1.078 84 N HN 0.511 nan 8.380 nan 0.000 0.471 85 L N 2.470 123.717 121.223 0.039 0.000 2.549 85 L HA 0.059 4.399 4.340 0.000 0.000 0.229 85 L C 1.826 178.697 176.870 0.002 0.000 1.158 85 L CA 0.572 55.415 54.840 0.004 0.000 0.842 85 L CB -0.154 41.879 42.059 -0.044 0.000 0.952 85 L HN 0.748 nan 8.230 nan 0.000 0.452 86 G N -0.935 107.896 108.800 0.051 0.000 3.126 86 G HA2 -0.008 3.952 3.960 0.000 0.000 0.224 86 G HA3 -0.008 3.952 3.960 0.000 0.000 0.224 86 G C 0.764 175.742 174.900 0.131 0.000 1.142 86 G CA 0.284 45.412 45.100 0.047 0.000 0.759 86 G HN 0.373 nan 8.290 nan 0.000 0.550 87 S N -0.243 115.525 115.700 0.112 0.000 2.596 87 S HA 0.218 4.689 4.470 0.000 0.000 0.260 87 S C 1.425 176.114 174.600 0.148 0.000 1.336 87 S CA -0.338 57.933 58.200 0.118 0.000 0.993 87 S CB 1.286 64.549 63.200 0.105 0.000 0.923 87 S HN 0.307 nan 8.310 nan 0.000 0.567 88 R N 1.397 121.936 120.500 0.065 0.000 2.081 88 R HA -0.101 4.239 4.340 0.000 0.000 0.235 88 R C 2.408 178.689 176.300 -0.032 0.000 1.131 88 R CA 1.714 57.806 56.100 -0.012 0.000 0.960 88 R CB -0.503 29.711 30.300 -0.145 0.000 0.856 88 R HN 0.903 nan 8.270 nan 0.000 0.436 89 K N 0.720 121.105 120.400 -0.025 0.000 2.097 89 K HA -0.022 4.298 4.320 0.000 0.000 0.206 89 K C 2.102 178.658 176.600 -0.073 0.000 1.049 89 K CA 1.505 57.757 56.287 -0.058 0.000 0.933 89 K CB -0.189 32.289 32.500 -0.036 0.000 0.717 89 K HN 0.079 nan 8.250 nan 0.000 0.442 90 A N 1.619 124.445 122.820 0.011 0.000 1.873 90 A HA -0.152 4.169 4.320 0.000 0.000 0.215 90 A C 1.819 179.386 177.584 -0.028 0.000 1.186 90 A CA 1.621 53.681 52.037 0.038 0.000 0.616 90 A CB -0.946 18.126 19.000 0.120 0.000 0.823 90 A HN 0.515 nan 8.150 nan 0.000 0.442 91 H N -0.542 118.513 119.070 -0.025 0.000 2.353 91 H HA -0.120 4.436 4.556 0.000 0.000 0.300 91 H C 2.365 177.645 175.328 -0.079 0.000 1.090 91 H CA 2.081 58.102 56.048 -0.045 0.000 1.327 91 H CB -0.015 29.709 29.762 -0.062 0.000 1.383 91 H HN 0.614 nan 8.280 nan 0.000 0.508 92 Q N -0.120 119.686 119.800 0.009 0.000 2.079 92 Q HA -0.107 4.234 4.340 0.000 0.000 0.200 92 Q C 2.273 178.224 176.000 -0.082 0.000 0.974 92 Q CA 1.304 57.071 55.803 -0.061 0.000 0.840 92 Q CB 0.052 28.726 28.738 -0.107 0.000 0.898 92 Q HN 0.519 nan 8.270 nan 0.000 0.430 93 I N 0.927 121.416 120.570 -0.136 0.000 2.286 93 I HA -0.257 3.913 4.170 0.000 0.000 0.248 93 I C 1.909 177.968 176.117 -0.097 0.000 1.115 93 I CA 1.177 62.363 61.300 -0.190 0.000 1.392 93 I CB -0.196 37.527 38.000 -0.462 0.000 1.065 93 I HN 0.249 nan 8.210 nan 0.000 0.418 94 E N 0.431 120.601 120.200 -0.051 0.000 2.150 94 E HA -0.226 4.124 4.350 0.000 0.000 0.193 94 E C 1.820 178.409 176.600 -0.018 0.000 0.985 94 E CA 0.995 57.386 56.400 -0.015 0.000 0.814 94 E CB -0.217 29.473 29.700 -0.016 0.000 0.752 94 E HN 0.523 nan 8.360 nan 0.000 0.466 95 N N 0.585 119.270 118.700 -0.025 0.000 2.395 95 N HA -0.092 4.648 4.740 0.000 0.000 0.175 95 N C -0.004 175.484 175.510 -0.036 0.000 1.029 95 N CA 0.491 53.523 53.050 -0.029 0.000 0.897 95 N CB 0.447 38.912 38.487 -0.037 0.000 0.991 95 N HN -0.037 nan 8.380 nan 0.000 0.441 96 N N 0.329 119.001 118.700 -0.045 0.000 2.629 96 N HA 0.193 4.933 4.740 0.000 0.000 0.277 96 N C -2.445 173.029 175.510 -0.059 0.000 1.188 96 N CA -1.381 51.642 53.050 -0.045 0.000 0.835 96 N CB 1.860 40.322 38.487 -0.042 0.000 1.420 96 N HN -0.033 nan 8.380 nan 0.000 0.542 97 P HA -0.014 nan 4.420 nan 0.000 0.237 97 P C -0.373 176.891 177.300 -0.060 0.000 1.178 97 P CA 0.323 63.386 63.100 -0.062 0.000 0.766 97 P CB 0.327 32.007 31.700 -0.034 0.000 0.876 98 R N 1.014 121.485 120.500 -0.048 0.000 2.296 98 R HA 0.327 4.667 4.340 0.000 0.000 0.323 98 R C 0.498 176.767 176.300 -0.051 0.000 1.067 98 R CA -0.225 55.851 56.100 -0.039 0.000 0.946 98 R CB 0.643 30.925 30.300 -0.029 0.000 0.991 98 R HN 0.049 nan 8.270 nan 0.000 0.448 99 V N -1.044 118.840 119.914 -0.050 0.000 3.141 99 V HA 0.774 4.894 4.120 0.000 0.000 0.312 99 V C -0.586 175.472 176.094 -0.060 0.000 1.157 99 V CA -0.828 61.433 62.300 -0.064 0.000 1.041 99 V CB 2.286 34.064 31.823 -0.075 0.000 1.071 99 V HN 0.624 nan 8.190 nan 0.000 0.441 100 S N 0.961 116.611 115.700 -0.084 0.000 2.536 100 S HA 0.840 5.310 4.470 0.000 0.000 0.287 100 S C -1.257 173.256 174.600 -0.144 0.000 1.101 100 S CA -0.699 57.445 58.200 -0.094 0.000 0.950 100 S CB 1.257 64.405 63.200 -0.087 0.000 1.056 100 S HN 0.864 nan 8.310 nan 0.000 0.481 101 L N 3.965 125.092 121.223 -0.160 0.000 2.386 101 L HA 0.715 5.056 4.340 0.000 0.000 0.271 101 L C -1.015 175.694 176.870 -0.269 0.000 0.993 101 L CA -0.765 53.920 54.840 -0.259 0.000 0.819 101 L CB 1.946 43.857 42.059 -0.247 0.000 1.294 101 L HN 0.635 nan 8.230 nan 0.000 0.414 102 L N 2.348 123.343 121.223 -0.381 0.000 2.438 102 L HA 0.565 4.905 4.340 0.000 0.000 0.270 102 L C -1.492 175.084 176.870 -0.491 0.000 0.972 102 L CA -0.227 54.429 54.840 -0.307 0.000 0.831 102 L CB 1.849 43.776 42.059 -0.220 0.000 1.273 102 L HN 0.320 nan 8.230 nan 0.000 0.405 103 F N 6.196 125.900 119.950 -0.411 0.000 2.350 103 F HA 0.390 4.917 4.527 0.000 0.000 0.365 103 F C -1.709 173.745 175.800 -0.577 0.000 1.122 103 F CA -2.012 55.580 58.000 -0.681 0.000 1.139 103 F CB 0.880 39.077 39.000 -1.338 0.000 1.220 103 F HN 0.308 nan 8.300 nan 0.000 0.499 104 P HA -0.005 nan 4.420 nan 0.000 0.244 104 P C -0.389 177.099 177.300 0.314 0.000 1.769 104 P CA -0.113 63.047 63.100 0.100 0.000 1.102 104 P CB -0.041 31.730 31.700 0.119 0.000 1.937 105 W N 1.443 122.857 121.300 0.190 0.000 3.086 105 W HA 0.136 4.797 4.660 0.000 0.000 0.436 105 W C 1.425 177.947 176.519 0.005 0.000 0.939 105 W CA -0.383 56.997 57.345 0.057 0.000 2.108 105 W CB -1.682 27.828 29.460 0.084 0.000 1.093 105 W HN 0.577 nan 8.180 nan 0.000 0.783 106 H N -2.079 117.091 119.070 0.167 0.000 2.518 106 H HA -0.140 4.416 4.556 0.000 0.000 0.289 106 H C 2.032 177.411 175.328 0.085 0.000 1.051 106 H CA 1.829 57.927 56.048 0.084 0.000 1.280 106 H CB -0.677 29.070 29.762 -0.025 0.000 1.380 106 H HN -0.028 nan 8.280 nan 0.000 0.566 107 T N -0.617 113.789 114.554 -0.247 0.000 2.962 107 T HA -0.059 4.291 4.350 0.000 0.000 0.270 107 T C 1.409 176.073 174.700 -0.061 0.000 1.088 107 T CA 0.835 62.846 62.100 -0.147 0.000 1.127 107 T CB -0.173 68.590 68.868 -0.175 0.000 0.883 107 T HN 0.447 nan 8.240 nan 0.000 0.493 108 L N 0.736 121.935 121.223 -0.040 0.000 2.872 108 L HA 0.362 4.702 4.340 0.000 0.000 0.245 108 L C 0.137 176.997 176.870 -0.017 0.000 1.211 108 L CA -0.213 54.583 54.840 -0.074 0.000 1.013 108 L CB -0.519 41.434 42.059 -0.176 0.000 1.326 108 L HN 0.290 nan 8.230 nan 0.000 0.525 109 E N 0.569 120.831 120.200 0.103 0.000 2.360 109 E HA -0.234 4.116 4.350 0.000 0.000 0.238 109 E C -0.035 176.798 176.600 0.389 0.000 1.186 109 E CA 0.522 57.075 56.400 0.255 0.000 0.719 109 E CB -0.980 28.795 29.700 0.124 0.000 1.236 109 E HN 0.562 nan 8.360 nan 0.000 0.386 110 R N -0.208 120.514 120.500 0.369 0.000 2.808 110 R HA 0.537 4.877 4.340 0.000 0.000 0.272 110 R C -0.588 176.016 176.300 0.507 0.000 0.995 110 R CA -0.659 55.706 56.100 0.441 0.000 0.917 110 R CB 1.831 32.127 30.300 -0.007 0.000 1.217 110 R HN 0.017 nan 8.270 nan 0.000 0.471 111 Q N 0.686 120.843 119.800 0.596 0.000 2.379 111 Q HA 0.558 4.899 4.340 0.000 0.000 0.278 111 Q C -1.526 174.695 176.000 0.369 0.000 1.068 111 Q CA -0.997 54.982 55.803 0.294 0.000 0.816 111 Q CB 3.431 32.173 28.738 0.007 0.000 1.387 111 Q HN 0.206 nan 8.270 nan 0.000 0.413 112 V N 2.391 122.368 119.914 0.104 0.000 2.638 112 V HA 0.545 4.665 4.120 0.000 0.000 0.306 112 V C -0.776 175.289 176.094 -0.049 0.000 1.052 112 V CA -0.588 61.675 62.300 -0.061 0.000 0.885 112 V CB 2.024 33.733 31.823 -0.191 0.000 0.999 112 V HN 0.726 nan 8.190 nan 0.000 0.424 113 M N 5.004 124.522 119.600 -0.137 0.000 2.326 113 M HA 0.682 5.162 4.480 0.000 0.000 0.306 113 M C -1.790 174.430 176.300 -0.133 0.000 1.054 113 M CA -0.502 54.738 55.300 -0.100 0.000 0.922 113 M CB 2.034 34.590 32.600 -0.073 0.000 1.632 113 M HN 0.461 nan 8.290 nan 0.000 0.436 114 V N 5.573 125.426 119.914 -0.100 0.000 2.604 114 V HA 0.585 4.705 4.120 0.000 0.000 0.305 114 V C -0.469 175.593 176.094 -0.054 0.000 1.043 114 V CA -0.826 61.419 62.300 -0.092 0.000 0.888 114 V CB 2.233 33.999 31.823 -0.094 0.000 0.995 114 V HN 0.627 nan 8.190 nan 0.000 0.429 115 I N 3.432 123.992 120.570 -0.017 0.000 2.433 115 I HA 0.913 5.083 4.170 0.000 0.000 0.292 115 I C 0.523 176.649 176.117 0.016 0.000 1.001 115 I CA 0.073 61.371 61.300 -0.003 0.000 1.119 115 I CB 1.269 39.277 38.000 0.014 0.000 1.289 115 I HN 0.848 nan 8.210 nan 0.000 0.438 116 G N 5.961 114.763 108.800 0.004 0.000 2.430 116 G HA2 0.390 4.350 3.960 0.000 0.000 0.300 116 G HA3 0.390 4.350 3.960 0.000 0.000 0.300 116 G C -1.487 173.411 174.900 -0.002 0.000 1.330 116 G CA -0.662 44.444 45.100 0.011 0.000 0.813 116 G HN 0.267 nan 8.290 nan 0.000 0.487 117 K N 0.163 120.564 120.400 0.001 0.000 2.159 117 K HA 0.722 5.042 4.320 0.000 0.000 0.266 117 K C -0.127 176.473 176.600 -0.000 0.000 0.975 117 K CA -0.501 55.781 56.287 -0.008 0.000 0.865 117 K CB 1.975 34.472 32.500 -0.005 0.000 1.087 117 K HN 0.798 nan 8.250 nan 0.000 0.446 118 A N 2.873 125.682 122.820 -0.018 0.000 2.289 118 A HA 0.297 4.617 4.320 0.000 0.000 0.298 118 A C -0.053 177.574 177.584 0.072 0.000 1.208 118 A CA -0.480 51.556 52.037 -0.003 0.000 0.845 118 A CB 0.099 19.005 19.000 -0.155 0.000 1.125 118 A HN 0.774 nan 8.150 nan 0.000 0.517 119 E N 3.201 123.469 120.200 0.113 0.000 2.238 119 E HA 0.508 4.859 4.350 0.000 0.000 0.267 119 E C -0.672 175.966 176.600 0.064 0.000 0.887 119 E CA -1.072 55.383 56.400 0.092 0.000 0.769 119 E CB 1.257 30.967 29.700 0.015 0.000 1.187 119 E HN 0.489 nan 8.360 nan 0.000 0.416 120 R N 2.314 122.791 120.500 -0.039 0.000 2.643 120 R HA 0.224 4.564 4.340 0.000 0.000 0.270 120 R C 0.113 176.239 176.300 -0.290 0.000 1.061 120 R CA -0.103 55.791 56.100 -0.344 0.000 1.107 120 R CB 0.244 30.352 30.300 -0.320 0.000 0.999 120 R HN 0.573 nan 8.270 nan 0.000 0.460 121 L N 1.136 122.121 121.223 -0.396 0.000 2.439 121 L HA 0.177 4.517 4.340 0.000 0.000 0.261 121 L C 1.194 177.947 176.870 -0.195 0.000 1.153 121 L CA -0.338 54.344 54.840 -0.263 0.000 0.808 121 L CB 0.943 42.824 42.059 -0.297 0.000 1.126 121 L HN 0.710 nan 8.230 nan 0.000 0.460 122 S N -0.576 115.053 115.700 -0.118 0.000 2.645 122 S HA 0.130 4.600 4.470 0.000 0.000 0.266 122 S C 0.963 175.521 174.600 -0.070 0.000 1.258 122 S CA -0.424 57.723 58.200 -0.088 0.000 0.990 122 S CB 1.299 64.465 63.200 -0.056 0.000 0.967 122 S HN 0.628 nan 8.310 nan 0.000 0.556 123 T N 1.105 115.622 114.554 -0.062 0.000 2.746 123 T HA -0.097 4.253 4.350 0.000 0.000 0.267 123 T C 1.663 176.352 174.700 -0.018 0.000 1.039 123 T CA 1.435 63.505 62.100 -0.050 0.000 1.142 123 T CB -0.575 68.262 68.868 -0.051 0.000 0.866 123 T HN 0.469 nan 8.240 nan 0.000 0.444 124 L N 1.322 122.539 121.223 -0.010 0.000 2.012 124 L HA -0.115 4.225 4.340 0.000 0.000 0.210 124 L C 2.390 179.279 176.870 0.033 0.000 1.073 124 L CA 1.833 56.679 54.840 0.009 0.000 0.748 124 L CB -0.564 41.497 42.059 0.003 0.000 0.891 124 L HN 0.309 nan 8.230 nan 0.000 0.431 125 E N -1.339 118.881 120.200 0.033 0.000 2.051 125 E HA -0.212 4.138 4.350 0.000 0.000 0.192 125 E C 2.149 178.851 176.600 0.171 0.000 0.991 125 E CA 1.576 58.023 56.400 0.078 0.000 0.799 125 E CB -0.335 29.390 29.700 0.042 0.000 0.748 125 E HN 0.366 nan 8.360 nan 0.000 0.449 126 V N 1.469 121.479 119.914 0.160 0.000 2.332 126 V HA -0.302 3.819 4.120 0.000 0.000 0.248 126 V C 2.339 178.546 176.094 0.189 0.000 1.055 126 V CA 1.785 64.240 62.300 0.258 0.000 1.038 126 V CB -0.459 31.446 31.823 0.136 0.000 0.651 126 V HN 0.311 nan 8.190 nan 0.000 0.450 127 M N -0.491 119.144 119.600 0.059 0.000 2.086 127 M HA -0.229 4.251 4.480 0.000 0.000 0.261 127 M C 2.377 178.687 176.300 0.018 0.000 1.067 127 M CA 2.015 57.295 55.300 -0.034 0.000 1.116 127 M CB -0.574 32.016 32.600 -0.018 0.000 1.348 127 M HN 0.242 nan 8.290 nan 0.000 0.407 128 K N -0.139 120.307 120.400 0.077 0.000 2.044 128 K HA -0.257 4.063 4.320 0.000 0.000 0.210 128 K C 2.009 178.649 176.600 0.067 0.000 1.049 128 K CA 1.954 58.291 56.287 0.083 0.000 0.927 128 K CB -0.326 32.226 32.500 0.087 0.000 0.713 128 K HN 0.307 nan 8.250 nan 0.000 0.443 129 Y N 0.035 120.333 120.300 -0.003 0.000 2.184 129 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 129 Y C 2.012 177.847 175.900 -0.109 0.000 1.129 129 Y CA 1.673 59.713 58.100 -0.101 0.000 1.144 129 Y CB -0.406 37.836 38.460 -0.363 0.000 0.995 129 Y HN 0.136 nan 8.280 nan 0.000 0.513 130 F N 0.872 120.666 119.950 -0.259 0.000 2.043 130 F HA -0.328 4.199 4.527 0.000 0.000 0.297 130 F C 2.241 177.792 175.800 -0.414 0.000 1.118 130 F CA 2.565 60.320 58.000 -0.409 0.000 1.202 130 F CB -1.001 37.758 39.000 -0.402 0.000 0.965 130 F HN 0.182 nan 8.300 nan 0.000 0.482 131 H N -1.763 117.177 119.070 -0.217 0.000 2.567 131 H HA -0.006 4.550 4.556 0.000 0.000 0.276 131 H C 1.053 176.180 175.328 -0.336 0.000 1.016 131 H CA 0.454 56.330 56.048 -0.286 0.000 1.186 131 H CB -0.136 29.586 29.762 -0.068 0.000 1.351 131 H HN 0.124 nan 8.280 nan 0.000 0.605 132 S N 1.111 116.615 115.700 -0.325 0.000 3.208 132 S HA 0.229 4.699 4.470 0.000 0.000 0.195 132 S C -0.261 174.043 174.600 -0.492 0.000 1.394 132 S CA -0.838 57.160 58.200 -0.337 0.000 1.127 132 S CB -0.466 62.563 63.200 -0.285 0.000 1.282 132 S HN 0.536 nan 8.310 nan 0.000 0.513 133 R N -0.112 120.141 120.500 -0.412 0.000 2.825 133 R HA 0.390 4.730 4.340 0.000 0.000 0.274 133 R C -3.428 172.715 176.300 -0.261 0.000 1.026 133 R CA -1.572 54.319 56.100 -0.350 0.000 0.867 133 R CB -0.915 29.104 30.300 -0.467 0.000 1.268 133 R HN 0.100 nan 8.270 nan 0.000 0.491 134 P HA -0.124 nan 4.420 nan 0.000 0.260 134 P C 0.144 177.376 177.300 -0.113 0.000 1.147 134 P CA 0.303 63.347 63.100 -0.093 0.000 0.758 134 P CB 0.478 32.157 31.700 -0.036 0.000 0.744 135 R N 3.655 124.108 120.500 -0.078 0.000 2.103 135 R HA -0.216 4.124 4.340 0.000 0.000 0.242 135 R C 1.143 177.453 176.300 0.016 0.000 1.142 135 R CA 1.877 57.940 56.100 -0.062 0.000 0.960 135 R CB -0.276 30.006 30.300 -0.030 0.000 0.858 135 R HN 0.468 nan 8.270 nan 0.000 0.439 136 D N -0.341 120.113 120.400 0.090 0.000 2.218 136 D HA -0.092 4.548 4.640 0.000 0.000 0.204 136 D C 1.805 178.260 176.300 0.258 0.000 0.976 136 D CA 1.158 55.313 54.000 0.258 0.000 0.853 136 D CB 0.001 40.976 40.800 0.291 0.000 0.939 136 D HN 0.215 nan 8.370 nan 0.000 0.481 137 S N 0.623 116.377 115.700 0.090 0.000 2.387 137 S HA -0.112 4.358 4.470 0.000 0.000 0.226 137 S C 1.949 176.543 174.600 -0.010 0.000 1.026 137 S CA 0.635 58.865 58.200 0.051 0.000 0.972 137 S CB 0.007 63.194 63.200 -0.022 0.000 0.814 137 S HN 0.337 nan 8.310 nan 0.000 0.477 138 Q N 0.679 120.389 119.800 -0.150 0.000 2.061 138 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 138 Q C 2.080 178.236 176.000 0.260 0.000 0.984 138 Q CA 1.328 56.999 55.803 -0.220 0.000 0.846 138 Q CB -0.374 28.114 28.738 -0.416 0.000 0.902 138 Q HN 0.514 nan 8.270 nan 0.000 0.421 139 I N 0.349 121.092 120.570 0.287 0.000 2.226 139 I HA -0.182 3.988 4.170 0.000 0.000 0.245 139 I C 2.330 178.744 176.117 0.495 0.000 1.100 139 I CA 1.093 62.639 61.300 0.409 0.000 1.374 139 I CB -0.656 37.396 38.000 0.087 0.000 1.057 139 I HN 0.299 nan 8.210 nan 0.000 0.413 140 G N 0.630 109.729 108.800 0.498 0.000 2.432 140 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 140 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 140 G C 1.864 176.984 174.900 0.367 0.000 1.135 140 G CA 0.786 46.171 45.100 0.474 0.000 0.767 140 G HN 0.490 nan 8.290 nan 0.000 0.550 141 A N 0.074 123.056 122.820 0.270 0.000 1.972 141 A HA -0.055 4.265 4.320 0.000 0.000 0.219 141 A C 2.142 179.911 177.584 0.309 0.000 1.169 141 A CA 1.375 53.509 52.037 0.161 0.000 0.635 141 A CB -0.598 18.235 19.000 -0.277 0.000 0.810 141 A HN 0.528 nan 8.150 nan 0.000 0.446 142 W N -0.490 121.012 121.300 0.336 0.000 2.436 142 W HA -0.046 4.614 4.660 -0.000 0.000 0.284 142 W C 2.219 178.971 176.519 0.389 0.000 1.225 142 W CA 1.196 58.814 57.345 0.456 0.000 1.271 142 W CB -0.265 29.435 29.460 0.401 0.000 1.114 142 W HN 0.124 nan 8.180 nan 0.000 0.559 143 V N -0.682 119.550 119.914 0.529 0.000 2.307 143 V HA -0.172 3.949 4.120 0.000 0.000 0.245 143 V C 1.210 177.450 176.094 0.243 0.000 1.045 143 V CA 1.443 63.959 62.300 0.360 0.000 1.024 143 V CB -0.983 31.061 31.823 0.368 0.000 0.651 143 V HN -0.023 nan 8.190 nan 0.000 0.449 144 S N 0.246 116.086 115.700 0.234 0.000 2.430 144 S HA 0.225 4.695 4.470 0.000 0.000 0.289 144 S C 0.244 174.892 174.600 0.079 0.000 1.143 144 S CA -0.552 57.738 58.200 0.152 0.000 1.067 144 S CB 0.202 63.502 63.200 0.167 0.000 0.964 144 S HN 0.432 nan 8.310 nan 0.000 0.485 145 K N 4.826 125.231 120.400 0.009 0.000 2.480 145 K HA 0.094 4.414 4.320 0.000 0.000 0.241 145 K C 0.443 177.047 176.600 0.006 0.000 1.261 145 K CA -0.183 56.064 56.287 -0.067 0.000 1.193 145 K CB -0.188 32.265 32.500 -0.078 0.000 1.598 145 K HN 0.717 nan 8.250 nan 0.000 0.278 146 Q N 1.274 121.107 119.800 0.055 0.000 3.130 146 Q HA -0.224 4.116 4.340 0.000 0.000 0.382 146 Q C -0.327 175.710 176.000 0.061 0.000 1.060 146 Q CA 1.457 57.310 55.803 0.084 0.000 1.211 146 Q CB 0.157 28.973 28.738 0.131 0.000 1.041 146 Q HN 0.861 nan 8.270 nan 0.000 0.440 147 S N 0.199 115.931 115.700 0.053 0.000 2.261 147 S HA -0.218 4.253 4.470 0.000 0.000 0.247 147 S C 0.118 174.729 174.600 0.019 0.000 1.195 147 S CA 1.083 59.304 58.200 0.035 0.000 1.464 147 S CB -1.521 61.697 63.200 0.029 0.000 1.835 147 S HN 0.967 nan 8.310 nan 0.000 0.598 148 S N 1.816 117.527 115.700 0.018 0.000 2.580 148 S HA 0.609 5.080 4.470 0.000 0.000 0.274 148 S C 0.005 174.612 174.600 0.012 0.000 1.329 148 S CA -0.753 57.451 58.200 0.007 0.000 1.036 148 S CB 0.793 63.994 63.200 0.002 0.000 0.919 148 S HN 0.410 nan 8.310 nan 0.000 0.515 149 R N 1.325 121.830 120.500 0.008 0.000 2.489 149 R HA 0.382 4.722 4.340 0.000 0.000 0.287 149 R C 0.038 176.347 176.300 0.014 0.000 1.053 149 R CA 0.032 56.139 56.100 0.012 0.000 1.036 149 R CB -0.063 30.242 30.300 0.009 0.000 0.966 149 R HN 0.764 nan 8.270 nan 0.000 0.432 150 I N -1.264 119.317 120.570 0.019 0.000 2.740 150 I HA 0.343 4.513 4.170 0.000 0.000 0.303 150 I C 0.396 176.525 176.117 0.020 0.000 1.044 150 I CA -0.778 60.535 61.300 0.021 0.000 1.064 150 I CB 2.506 40.522 38.000 0.028 0.000 1.249 150 I HN 0.334 nan 8.210 nan 0.000 0.433 151 S N 2.668 118.379 115.700 0.019 0.000 2.496 151 S HA 0.445 4.915 4.470 0.000 0.000 0.224 151 S C 0.558 175.168 174.600 0.018 0.000 0.996 151 S CA 0.545 58.755 58.200 0.017 0.000 0.927 151 S CB -0.089 63.120 63.200 0.015 0.000 0.774 151 S HN 0.866 nan 8.310 nan 0.000 0.524 152 A N 0.228 123.061 122.820 0.021 0.000 2.594 152 A HA 0.590 4.910 4.320 0.000 0.000 0.296 152 A C 0.472 178.071 177.584 0.026 0.000 1.061 152 A CA -0.713 51.337 52.037 0.022 0.000 0.689 152 A CB 0.726 19.738 19.000 0.020 0.000 1.280 152 A HN 0.068 nan 8.150 nan 0.000 0.406 153 R N 0.926 121.441 120.500 0.024 0.000 2.120 153 R HA -0.108 4.232 4.340 0.000 0.000 0.234 153 R C 1.851 178.170 176.300 0.032 0.000 1.123 153 R CA 2.255 58.371 56.100 0.027 0.000 0.975 153 R CB -0.405 29.907 30.300 0.020 0.000 0.866 153 R HN 0.997 nan 8.270 nan 0.000 0.446 154 G N 1.388 110.206 108.800 0.029 0.000 2.475 154 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 154 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 154 G C 1.414 176.340 174.900 0.044 0.000 1.125 154 G CA 1.042 46.162 45.100 0.033 0.000 0.755 154 G HN 0.316 nan 8.290 nan 0.000 0.565 155 I N 0.271 120.867 120.570 0.043 0.000 2.208 155 I HA -0.183 3.987 4.170 0.000 0.000 0.245 155 I C 2.714 178.874 176.117 0.072 0.000 1.097 155 I CA 0.760 62.090 61.300 0.051 0.000 1.363 155 I CB -0.247 37.779 38.000 0.045 0.000 1.051 155 I HN 0.164 nan 8.210 nan 0.000 0.413 156 L N 0.279 121.548 121.223 0.076 0.000 1.994 156 L HA -0.203 4.137 4.340 0.000 0.000 0.208 156 L C 2.549 179.498 176.870 0.132 0.000 1.071 156 L CA 1.602 56.504 54.840 0.104 0.000 0.745 156 L CB -0.749 41.358 42.059 0.080 0.000 0.892 156 L HN 0.232 nan 8.230 nan 0.000 0.431 157 E N -0.081 120.176 120.200 0.095 0.000 2.110 157 E HA -0.171 4.180 4.350 0.000 0.000 0.193 157 E C 2.299 178.986 176.600 0.145 0.000 0.988 157 E CA 1.465 57.932 56.400 0.111 0.000 0.804 157 E CB -0.110 29.625 29.700 0.059 0.000 0.745 157 E HN 0.372 nan 8.360 nan 0.000 0.458 158 S N 0.859 116.619 115.700 0.100 0.000 2.348 158 S HA -0.133 4.337 4.470 0.000 0.000 0.221 158 S C 1.821 176.468 174.600 0.079 0.000 1.033 158 S CA 0.817 59.063 58.200 0.076 0.000 1.010 158 S CB -0.092 63.138 63.200 0.050 0.000 0.891 158 S HN 0.083 nan 8.310 nan 0.000 0.442 159 K N 0.779 121.238 120.400 0.098 0.000 2.057 159 K HA 0.008 4.328 4.320 0.000 0.000 0.207 159 K C 1.787 178.445 176.600 0.096 0.000 1.049 159 K CA 1.048 57.386 56.287 0.086 0.000 0.931 159 K CB -0.662 31.910 32.500 0.121 0.000 0.714 159 K HN 0.394 nan 8.250 nan 0.000 0.440 160 F N 1.675 121.652 119.950 0.044 0.000 2.095 160 F HA -0.210 4.317 4.527 0.000 0.000 0.298 160 F C 2.036 177.843 175.800 0.011 0.000 1.104 160 F CA 1.375 59.406 58.000 0.051 0.000 1.232 160 F CB -0.274 38.763 39.000 0.062 0.000 0.987 160 F HN -0.077 nan 8.300 nan 0.000 0.475 161 L N -0.033 121.257 121.223 0.111 0.000 2.017 161 L HA -0.225 4.115 4.340 0.000 0.000 0.208 161 L C 2.545 179.343 176.870 -0.120 0.000 1.073 161 L CA 1.944 56.786 54.840 0.003 0.000 0.745 161 L CB -0.919 41.180 42.059 0.065 0.000 0.894 161 L HN 0.224 nan 8.230 nan 0.000 0.432 162 E N 0.575 120.715 120.200 -0.101 0.000 2.085 162 E HA -0.238 4.112 4.350 0.000 0.000 0.194 162 E C 2.295 178.725 176.600 -0.284 0.000 0.994 162 E CA 1.304 57.613 56.400 -0.151 0.000 0.801 162 E CB -0.011 29.624 29.700 -0.107 0.000 0.743 162 E HN 0.468 nan 8.360 nan 0.000 0.453 163 L N 0.255 121.265 121.223 -0.356 0.000 2.179 163 L HA -0.073 4.268 4.340 0.000 0.000 0.208 163 L C 2.557 179.076 176.870 -0.586 0.000 1.096 163 L CA 0.679 55.142 54.840 -0.629 0.000 0.779 163 L CB -0.279 41.459 42.059 -0.535 0.000 0.922 163 L HN 0.038 nan 8.230 nan 0.000 0.443 164 K N 1.359 121.471 120.400 -0.479 0.000 2.286 164 K HA -0.230 4.090 4.320 0.000 0.000 0.203 164 K C 1.757 178.216 176.600 -0.236 0.000 1.045 164 K CA 1.782 57.824 56.287 -0.408 0.000 0.935 164 K CB 0.042 32.259 32.500 -0.473 0.000 0.737 164 K HN 0.497 nan 8.250 nan 0.000 0.460 165 Q N -1.475 118.180 119.800 -0.241 0.000 2.214 165 Q HA 0.176 4.516 4.340 0.000 0.000 0.229 165 Q C 1.474 177.357 176.000 -0.195 0.000 0.835 165 Q CA 0.278 55.982 55.803 -0.166 0.000 0.953 165 Q CB 0.135 28.799 28.738 -0.122 0.000 1.131 165 Q HN 0.198 nan 8.270 nan 0.000 0.501 166 K N 0.329 120.523 120.400 -0.344 0.000 2.167 166 K HA 0.075 4.395 4.320 0.000 0.000 0.203 166 K C 0.814 177.250 176.600 -0.273 0.000 1.052 166 K CA 1.021 57.072 56.287 -0.392 0.000 0.956 166 K CB -0.017 32.091 32.500 -0.654 0.000 0.735 166 K HN 0.317 nan 8.250 nan 0.000 0.451 167 F N 0.660 120.505 119.950 -0.174 0.000 2.714 167 F HA 0.071 4.598 4.527 0.000 0.000 0.294 167 F C 2.261 177.993 175.800 -0.114 0.000 1.120 167 F CA -0.385 57.521 58.000 -0.156 0.000 1.398 167 F CB 0.085 38.978 39.000 -0.179 0.000 1.120 167 F HN 0.118 nan 8.300 nan 0.000 0.589 168 Q N 1.609 121.434 119.800 0.041 0.000 2.226 168 Q HA -0.325 4.015 4.340 0.000 0.000 0.220 168 Q C 0.777 176.780 176.000 0.005 0.000 1.037 168 Q CA 2.437 58.240 55.803 -0.000 0.000 0.940 168 Q CB -0.256 28.459 28.738 -0.038 0.000 1.037 168 Q HN 0.552 nan 8.270 nan 0.000 0.420 169 Q N -1.555 118.248 119.800 0.006 0.000 2.842 169 Q HA 0.474 4.814 4.340 0.000 0.000 0.323 169 Q C 0.149 176.145 176.000 -0.007 0.000 1.111 169 Q CA -0.037 55.764 55.803 -0.005 0.000 1.047 169 Q CB 1.443 30.174 28.738 -0.011 0.000 1.280 169 Q HN 0.332 nan 8.270 nan 0.000 0.475 170 G N 1.060 109.852 108.800 -0.014 0.000 3.249 170 G HA2 0.076 4.036 3.960 0.000 0.000 0.124 170 G HA3 0.076 4.036 3.960 0.000 0.000 0.124 170 G C -1.294 173.568 174.900 -0.064 0.000 1.128 170 G CA 0.040 45.119 45.100 -0.034 0.000 1.461 170 G HN 0.361 nan 8.290 nan 0.000 0.683 171 E N -0.217 119.932 120.200 -0.086 0.000 2.478 171 E HA 0.410 4.760 4.350 0.000 0.000 0.293 171 E C -1.435 175.061 176.600 -0.173 0.000 1.011 171 E CA -0.686 55.632 56.400 -0.137 0.000 0.834 171 E CB 2.052 31.629 29.700 -0.206 0.000 1.226 171 E HN 0.342 nan 8.360 nan 0.000 0.419 172 V N 4.659 124.475 119.914 -0.163 0.000 2.529 172 V HA 0.186 4.306 4.120 0.000 0.000 0.292 172 V C -2.021 174.069 176.094 -0.007 0.000 1.028 172 V CA -0.796 61.326 62.300 -0.296 0.000 1.074 172 V CB 0.359 32.130 31.823 -0.086 0.000 0.958 172 V HN 0.608 nan 8.190 nan 0.000 0.481 173 P HA 0.155 nan 4.420 nan 0.000 0.271 173 P C -0.505 176.931 177.300 0.227 0.000 1.218 173 P CA -0.573 62.597 63.100 0.118 0.000 0.780 173 P CB 0.516 32.237 31.700 0.035 0.000 0.901 174 L N 5.397 126.563 121.223 -0.095 0.000 2.361 174 L HA 0.349 4.689 4.340 0.000 0.000 0.278 174 L C -2.373 174.044 176.870 -0.755 0.000 1.113 174 L CA -1.908 52.434 54.840 -0.830 0.000 0.849 174 L CB -0.410 41.241 42.059 -0.680 0.000 1.155 174 L HN 0.258 nan 8.230 nan 0.000 0.452 175 P HA 0.150 nan 4.420 nan 0.000 0.271 175 P C 0.430 177.076 177.300 -1.091 0.000 1.216 175 P CA -0.044 61.955 63.100 -1.836 0.000 0.771 175 P CB 0.794 30.880 31.700 -2.690 0.000 0.864 176 S N 2.524 117.760 115.700 -0.772 0.000 2.419 176 S HA -0.181 4.290 4.470 0.000 0.000 0.233 176 S C 1.239 175.660 174.600 -0.298 0.000 1.016 176 S CA 0.914 58.892 58.200 -0.370 0.000 0.974 176 S CB -1.235 61.882 63.200 -0.139 0.000 0.786 176 S HN 0.491 nan 8.310 nan 0.000 0.492 177 F N -1.699 118.160 119.950 -0.150 0.000 2.693 177 F HA 0.633 5.161 4.527 0.001 0.000 0.303 177 F C 0.141 175.924 175.800 -0.029 0.000 1.143 177 F CA -2.285 55.665 58.000 -0.083 0.000 1.389 177 F CB -0.929 38.044 39.000 -0.045 0.000 1.060 177 F HN 0.158 nan 8.300 nan 0.000 0.535 178 W N 1.153 122.239 121.300 -0.355 0.000 2.632 178 W HA 0.667 5.327 4.660 -0.000 0.000 0.328 178 W C 0.013 176.415 176.519 -0.194 0.000 1.044 178 W CA -0.620 56.589 57.345 -0.227 0.000 1.225 178 W CB 1.769 30.980 29.460 -0.415 0.000 1.396 178 W HN 0.231 nan 8.180 nan 0.000 0.499 179 G N 1.213 109.677 108.800 -0.560 0.000 2.677 179 G HA2 0.663 4.623 3.960 0.000 0.000 0.283 179 G HA3 0.663 4.623 3.960 0.000 0.000 0.283 179 G C -1.025 173.471 174.900 -0.673 0.000 1.221 179 G CA -0.084 44.722 45.100 -0.489 0.000 0.851 179 G HN 0.941 nan 8.290 nan 0.000 0.504 180 G N -1.812 106.515 108.800 -0.789 0.000 2.608 180 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 180 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 180 G C -2.117 172.045 174.900 -1.230 0.000 1.425 180 G CA -0.650 43.837 45.100 -1.023 0.000 0.787 180 G HN 0.569 nan 8.290 nan 0.000 0.484 181 F N -0.585 118.768 119.950 -0.994 0.000 2.599 181 F HA 0.721 5.248 4.527 0.000 0.000 0.311 181 F C 0.259 175.686 175.800 -0.623 0.000 1.076 181 F CA -0.894 56.656 58.000 -0.750 0.000 0.937 181 F CB 2.796 41.333 39.000 -0.771 0.000 1.282 181 F HN 0.488 nan 8.300 nan 0.000 0.460 182 R N 1.913 122.334 120.500 -0.131 0.000 2.393 182 R HA 0.741 5.081 4.340 0.000 0.000 0.315 182 R C -2.149 174.159 176.300 0.014 0.000 0.952 182 R CA -0.489 55.572 56.100 -0.065 0.000 0.842 182 R CB 1.527 31.798 30.300 -0.048 0.000 1.163 182 R HN 0.565 nan 8.270 nan 0.000 0.450 183 V N 4.652 124.597 119.914 0.052 0.000 2.383 183 V HA 0.175 4.295 4.120 0.000 0.000 0.275 183 V C 0.408 176.528 176.094 0.044 0.000 1.036 183 V CA -0.528 61.806 62.300 0.057 0.000 0.889 183 V CB 1.157 33.029 31.823 0.082 0.000 0.985 183 V HN 0.988 nan 8.190 nan 0.000 0.459 184 S N 5.994 121.715 115.700 0.035 0.000 2.584 184 S HA 0.424 4.895 4.470 0.000 0.000 0.270 184 S C -0.204 174.431 174.600 0.058 0.000 1.346 184 S CA -0.577 57.649 58.200 0.042 0.000 1.018 184 S CB 0.407 63.623 63.200 0.027 0.000 0.899 184 S HN 0.519 nan 8.310 nan 0.000 0.542 185 L N 2.094 123.376 121.223 0.100 0.000 2.352 185 L HA 0.332 4.672 4.340 0.000 0.000 0.272 185 L C 1.125 178.128 176.870 0.223 0.000 1.109 185 L CA -0.192 54.760 54.840 0.187 0.000 0.952 185 L CB -0.239 42.007 42.059 0.312 0.000 1.314 185 L HN 0.852 nan 8.230 nan 0.000 0.427 186 E N 1.292 121.578 120.200 0.143 0.000 2.140 186 E HA 0.065 4.415 4.350 0.000 0.000 0.191 186 E C 0.012 176.743 176.600 0.217 0.000 0.973 186 E CA 0.608 57.069 56.400 0.102 0.000 0.829 186 E CB 0.500 30.229 29.700 0.049 0.000 0.781 186 E HN 0.608 nan 8.360 nan 0.000 0.466 187 Q N 0.196 120.133 119.800 0.230 0.000 2.340 187 Q HA 0.515 4.855 4.340 0.000 0.000 0.276 187 Q C -1.271 174.809 176.000 0.133 0.000 1.048 187 Q CA -0.293 55.662 55.803 0.252 0.000 0.832 187 Q CB 2.921 31.749 28.738 0.150 0.000 1.373 187 Q HN 0.006 nan 8.270 nan 0.000 0.409 188 I N 1.383 122.011 120.570 0.096 0.000 2.512 188 I HA 0.341 4.511 4.170 0.000 0.000 0.287 188 I C -0.830 175.237 176.117 -0.083 0.000 1.069 188 I CA -0.491 60.720 61.300 -0.148 0.000 1.056 188 I CB 2.185 39.954 38.000 -0.386 0.000 1.229 188 I HN 0.575 nan 8.210 nan 0.000 0.429 189 E N 6.072 126.161 120.200 -0.184 0.000 2.171 189 E HA 0.562 4.912 4.350 0.000 0.000 0.271 189 E C -1.734 174.744 176.600 -0.203 0.000 0.916 189 E CA -0.558 55.831 56.400 -0.017 0.000 0.774 189 E CB 1.505 31.244 29.700 0.066 0.000 1.128 189 E HN 0.324 nan 8.360 nan 0.000 0.403 190 F N 3.615 123.701 119.950 0.227 0.000 2.469 190 F HA 0.463 4.991 4.527 0.000 0.000 0.332 190 F C -0.613 175.480 175.800 0.490 0.000 1.103 190 F CA -0.618 57.543 58.000 0.269 0.000 0.979 190 F CB 1.072 40.070 39.000 -0.002 0.000 1.137 190 F HN 0.471 nan 8.300 nan 0.000 0.463 191 W N 4.744 126.379 121.300 0.558 0.000 2.839 191 W HA 0.584 5.244 4.660 0.000 0.000 0.334 191 W C -1.613 175.176 176.519 0.450 0.000 1.064 191 W CA -0.619 56.968 57.345 0.403 0.000 1.236 191 W CB 1.473 31.063 29.460 0.216 0.000 1.405 191 W HN 0.484 nan 8.180 nan 0.000 0.478 192 Q N 4.540 124.280 119.800 -0.099 0.000 2.285 192 Q HA 0.454 4.794 4.340 0.000 0.000 0.269 192 Q C 0.265 175.767 176.000 -0.829 0.000 1.030 192 Q CA -0.783 54.880 55.803 -0.233 0.000 0.788 192 Q CB 1.697 30.464 28.738 0.050 0.000 1.266 192 Q HN 0.773 nan 8.270 nan 0.000 0.438 193 G N 1.542 109.829 108.800 -0.854 0.000 2.349 193 G HA2 0.324 4.284 3.960 0.000 0.000 0.232 193 G HA3 0.324 4.284 3.960 0.000 0.000 0.232 193 G C -0.039 174.762 174.900 -0.165 0.000 1.240 193 G CA 0.451 45.193 45.100 -0.597 0.000 0.870 193 G HN 0.619 nan 8.290 nan 0.000 0.528 194 G N 1.092 109.995 108.800 0.173 0.000 2.638 194 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 194 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 194 G C -0.132 174.779 174.900 0.018 0.000 1.365 194 G CA -0.405 44.716 45.100 0.036 0.000 0.987 194 G HN 0.897 nan 8.290 nan 0.000 0.495 195 E N 1.108 121.281 120.200 -0.045 0.000 2.521 195 E HA -0.160 4.191 4.350 0.000 0.000 0.270 195 E C 0.052 176.600 176.600 -0.086 0.000 1.082 195 E CA 0.368 56.692 56.400 -0.127 0.000 0.997 195 E CB 0.070 29.651 29.700 -0.198 0.000 0.990 195 E HN 0.706 nan 8.360 nan 0.000 0.458 196 H N 1.263 120.321 119.070 -0.020 0.000 2.932 196 H HA -0.249 4.307 4.556 0.000 0.000 0.290 196 H C 0.975 176.255 175.328 -0.080 0.000 1.108 196 H CA 1.463 57.490 56.048 -0.036 0.000 1.172 196 H CB -1.083 28.654 29.762 -0.042 0.000 1.325 196 H HN 0.805 nan 8.280 nan 0.000 0.354 197 R N -1.395 119.082 120.500 -0.039 0.000 3.854 197 R HA -0.134 4.206 4.340 0.000 0.000 0.430 197 R C -0.751 175.179 176.300 -0.616 0.000 1.068 197 R CA 1.033 56.981 56.100 -0.253 0.000 1.104 197 R CB -1.600 28.672 30.300 -0.047 0.000 1.729 197 R HN 0.398 nan 8.270 nan 0.000 0.533 198 L N 2.762 123.745 121.223 -0.401 0.000 2.407 198 L HA 0.397 4.737 4.340 0.000 0.000 0.261 198 L C 0.381 177.062 176.870 -0.316 0.000 1.108 198 L CA -0.878 53.778 54.840 -0.307 0.000 0.995 198 L CB 0.539 42.531 42.059 -0.111 0.000 1.349 198 L HN 0.122 nan 8.230 nan 0.000 0.423 199 H N 0.685 119.676 119.070 -0.131 0.000 2.546 199 H HA 0.264 4.820 4.556 0.000 0.000 0.365 199 H C -0.584 174.553 175.328 -0.319 0.000 1.220 199 H CA -0.537 55.299 56.048 -0.353 0.000 1.386 199 H CB 1.086 30.436 29.762 -0.686 0.000 1.510 199 H HN 0.352 nan 8.280 nan 0.000 0.591 200 D N 1.727 121.991 120.400 -0.226 0.000 2.249 200 D HA 0.272 4.912 4.640 0.000 0.000 0.246 200 D C 0.182 176.399 176.300 -0.138 0.000 1.114 200 D CA -0.214 53.700 54.000 -0.143 0.000 0.854 200 D CB 1.412 42.230 40.800 0.030 0.000 1.132 200 D HN 0.297 nan 8.370 nan 0.000 0.461 201 R N 2.113 122.486 120.500 -0.213 0.000 2.532 201 R HA 0.495 4.835 4.340 0.000 0.000 0.297 201 R C -1.000 175.115 176.300 -0.308 0.000 0.984 201 R CA -0.696 55.373 56.100 -0.052 0.000 0.884 201 R CB 1.672 32.002 30.300 0.050 0.000 1.182 201 R HN 0.276 nan 8.270 nan 0.000 0.442 202 F N 2.672 122.757 119.950 0.224 0.000 2.539 202 F HA 0.367 4.894 4.527 0.000 0.000 0.318 202 F C -0.672 175.283 175.800 0.259 0.000 1.135 202 F CA -1.010 57.097 58.000 0.178 0.000 0.915 202 F CB 1.872 40.951 39.000 0.132 0.000 1.176 202 F HN 0.214 nan 8.300 nan 0.000 0.440 203 L N 5.024 126.442 121.223 0.325 0.000 2.280 203 L HA 0.509 4.849 4.340 0.000 0.000 0.287 203 L C -1.590 175.451 176.870 0.285 0.000 1.023 203 L CA -0.554 54.462 54.840 0.293 0.000 0.819 203 L CB 0.241 42.410 42.059 0.184 0.000 1.212 203 L HN 0.405 nan 8.230 nan 0.000 0.420 204 Y N 3.838 124.267 120.300 0.215 0.000 2.341 204 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 204 Y C 0.164 176.300 175.900 0.395 0.000 0.997 204 Y CA -0.016 58.226 58.100 0.238 0.000 1.149 204 Y CB 1.214 39.656 38.460 -0.031 0.000 1.171 204 Y HN 0.557 nan 8.280 nan 0.000 0.494 205 Q N 2.964 123.107 119.800 0.571 0.000 2.325 205 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 205 Q C -0.808 175.374 176.000 0.304 0.000 1.020 205 Q CA -1.336 54.711 55.803 0.408 0.000 0.785 205 Q CB 1.111 29.975 28.738 0.211 0.000 1.259 205 Q HN 0.534 nan 8.270 nan 0.000 0.452 206 R N 2.567 123.089 120.500 0.038 0.000 2.449 206 R HA 0.141 4.481 4.340 0.000 0.000 0.296 206 R C -1.125 175.035 176.300 -0.235 0.000 1.047 206 R CA 0.855 56.648 56.100 -0.512 0.000 1.018 206 R CB 0.420 30.320 30.300 -0.666 0.000 0.962 206 R HN 0.612 nan 8.270 nan 0.000 0.428 207 E N 3.281 123.337 120.200 -0.240 0.000 2.343 207 E HA 0.180 4.530 4.350 0.000 0.000 0.286 207 E C -1.014 175.509 176.600 -0.127 0.000 0.915 207 E CA -0.837 55.487 56.400 -0.126 0.000 0.784 207 E CB 1.240 30.911 29.700 -0.048 0.000 1.251 207 E HN 0.676 nan 8.360 nan 0.000 0.407 208 N N 3.684 122.323 118.700 -0.101 0.000 2.686 208 N HA -0.196 4.544 4.740 0.000 0.000 0.261 208 N C -0.928 174.522 175.510 -0.099 0.000 1.001 208 N CA 1.407 54.408 53.050 -0.081 0.000 0.764 208 N CB -0.903 37.554 38.487 -0.050 0.000 0.898 208 N HN 0.784 nan 8.380 nan 0.000 0.544 209 D N -3.228 117.088 120.400 -0.141 0.000 2.911 209 D HA -0.201 4.440 4.640 0.000 0.000 0.227 209 D C 0.339 176.539 176.300 -0.167 0.000 1.164 209 D CA 1.689 55.601 54.000 -0.147 0.000 0.782 209 D CB -1.261 39.491 40.800 -0.079 0.000 1.094 209 D HN 0.858 nan 8.370 nan 0.000 0.425 210 A N -1.334 121.343 122.820 -0.239 0.000 2.588 210 A HA 0.692 5.012 4.320 0.000 0.000 0.290 210 A C -1.638 175.773 177.584 -0.288 0.000 1.136 210 A CA -0.945 50.983 52.037 -0.183 0.000 0.681 210 A CB 1.078 20.058 19.000 -0.034 0.000 1.282 210 A HN 0.054 nan 8.150 nan 0.000 0.421 211 W N 0.908 122.254 121.300 0.077 0.000 2.475 211 W HA 0.618 5.278 4.660 0.000 0.000 0.317 211 W C 0.289 176.841 176.519 0.055 0.000 1.046 211 W CA -0.251 57.163 57.345 0.115 0.000 1.215 211 W CB 1.682 31.287 29.460 0.241 0.000 1.335 211 W HN 0.691 nan 8.180 nan 0.000 0.471 212 K N 4.462 125.027 120.400 0.276 0.000 2.213 212 K HA 0.562 4.882 4.320 0.000 0.000 0.270 212 K C -0.844 175.811 176.600 0.092 0.000 1.002 212 K CA -0.392 55.977 56.287 0.136 0.000 0.868 212 K CB 0.643 33.200 32.500 0.096 0.000 1.093 212 K HN 0.541 nan 8.250 nan 0.000 0.454 213 I N 3.813 124.365 120.570 -0.030 0.000 2.354 213 I HA 0.272 4.442 4.170 0.000 0.000 0.292 213 I C -0.514 175.616 176.117 0.022 0.000 0.989 213 I CA -0.662 60.555 61.300 -0.138 0.000 1.188 213 I CB 1.601 39.375 38.000 -0.376 0.000 1.342 213 I HN 0.565 nan 8.210 nan 0.000 0.457 214 D N 5.575 126.035 120.400 0.099 0.000 2.738 214 D HA 0.274 4.914 4.640 0.000 0.000 0.237 214 D C -0.764 175.604 176.300 0.113 0.000 1.123 214 D CA -0.654 53.414 54.000 0.112 0.000 0.856 214 D CB 2.878 43.718 40.800 0.066 0.000 1.552 214 D HN 0.425 nan 8.370 nan 0.000 0.480 215 R N 2.090 122.587 120.500 -0.005 0.000 2.441 215 R HA 0.506 4.846 4.340 0.000 0.000 0.284 215 R C -0.825 175.359 176.300 -0.193 0.000 1.070 215 R CA -0.313 55.556 56.100 -0.385 0.000 1.047 215 R CB 0.635 30.669 30.300 -0.442 0.000 1.016 215 R HN 0.378 nan 8.270 nan 0.000 0.477 216 L N 3.143 124.243 121.223 -0.205 0.000 2.346 216 L HA 0.518 4.858 4.340 0.000 0.000 0.274 216 L C 0.028 176.857 176.870 -0.069 0.000 1.007 216 L CA -1.243 53.553 54.840 -0.072 0.000 0.818 216 L CB 1.923 43.983 42.059 0.003 0.000 1.284 216 L HN 0.775 nan 8.230 nan 0.000 0.424 217 A N 4.292 127.094 122.820 -0.031 0.000 2.511 217 A HA 0.462 4.782 4.320 0.000 0.000 0.242 217 A C -1.967 175.634 177.584 0.029 0.000 1.069 217 A CA -0.711 51.315 52.037 -0.019 0.000 0.763 217 A CB -0.579 18.416 19.000 -0.008 0.000 1.001 217 A HN 0.527 nan 8.150 nan 0.000 0.498 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.181 63.100 0.136 0.000 0.800 218 P CB 0.000 31.733 31.700 0.055 0.000 0.726