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 1hr0_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 N N -0.887 117.791 118.700 -0.037 0.000 3.339 3 N HA 0.397 5.137 4.740 -0.000 0.000 0.275 3 N C -1.423 174.037 175.510 -0.085 0.000 1.514 3 N CA -0.656 52.359 53.050 -0.058 0.000 0.879 3 N CB 0.682 39.142 38.487 -0.045 0.000 1.557 3 N HN 1.011 nan 8.380 nan 0.000 0.524 4 K N -0.029 120.295 120.400 -0.128 0.000 6.703 4 K HA -0.146 4.174 4.320 -0.000 0.000 0.800 4 K C -0.552 175.932 176.600 -0.193 0.000 2.378 4 K CA 0.258 56.436 56.287 -0.182 0.000 1.724 4 K CB -1.403 31.015 32.500 -0.137 0.000 2.267 4 K HN 0.554 nan 8.250 nan 0.000 0.261 5 I N -0.630 119.781 120.570 -0.265 0.000 2.945 5 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 5 I C 1.031 177.046 176.117 -0.169 0.000 1.093 5 I CA -0.519 60.663 61.300 -0.197 0.000 1.336 5 I CB 0.142 38.013 38.000 -0.216 0.000 1.435 5 I HN 0.491 nan 8.210 nan 0.000 0.593 6 H N 5.395 124.337 119.070 -0.213 0.000 3.157 6 H HA 0.052 4.608 4.556 0.000 0.000 0.299 6 H C -1.586 173.618 175.328 -0.206 0.000 0.961 6 H CA -0.508 55.354 56.048 -0.309 0.000 1.428 6 H CB 0.668 30.293 29.762 -0.229 0.000 1.459 6 H HN 0.455 nan 8.280 nan 0.000 0.566 7 P HA -0.195 nan 4.420 nan 0.000 0.221 7 P C 0.983 178.362 177.300 0.133 0.000 1.145 7 P CA 1.355 64.445 63.100 -0.017 0.000 0.795 7 P CB 0.397 32.073 31.700 -0.040 0.000 0.775 8 I N -0.311 120.416 120.570 0.261 0.000 2.368 8 I HA 0.006 4.176 4.170 -0.000 0.000 0.238 8 I C 2.760 178.901 176.117 0.040 0.000 1.076 8 I CA 1.203 62.625 61.300 0.203 0.000 1.397 8 I CB -1.332 36.830 38.000 0.270 0.000 1.141 8 I HN -0.074 nan 8.210 nan 0.000 0.430 9 G N 0.973 109.766 108.800 -0.011 0.000 2.517 9 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 9 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 9 G C 1.571 176.461 174.900 -0.015 0.000 1.109 9 G CA 0.730 45.745 45.100 -0.142 0.000 0.746 9 G HN 0.315 nan 8.290 nan 0.000 0.576 10 F N 1.165 121.063 119.950 -0.087 0.000 2.293 10 F HA 0.187 4.714 4.527 -0.000 0.000 0.297 10 F C 2.509 178.259 175.800 -0.083 0.000 1.089 10 F CA 0.708 58.658 58.000 -0.082 0.000 1.377 10 F CB 0.032 38.986 39.000 -0.076 0.000 1.051 10 F HN 0.062 nan 8.300 nan 0.000 0.511 11 R N -0.440 119.928 120.500 -0.220 0.000 2.308 11 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 11 R C 2.120 178.263 176.300 -0.263 0.000 0.898 11 R CA 0.164 56.078 56.100 -0.310 0.000 1.046 11 R CB -0.237 29.957 30.300 -0.177 0.000 1.026 11 R HN 0.280 nan 8.270 nan 0.000 0.512 12 L N 0.476 121.510 121.223 -0.314 0.000 2.149 12 L HA -0.347 3.993 4.340 -0.000 0.000 0.223 12 L C 2.252 178.838 176.870 -0.474 0.000 1.089 12 L CA 1.842 56.351 54.840 -0.551 0.000 0.800 12 L CB -0.639 40.935 42.059 -0.807 0.000 0.897 12 L HN 0.443 nan 8.230 nan 0.000 0.443 13 G N -0.774 107.884 108.800 -0.237 0.000 2.414 13 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 13 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 13 G C 0.923 175.827 174.900 0.006 0.000 1.188 13 G CA 0.657 45.752 45.100 -0.009 0.000 0.783 13 G HN 0.155 nan 8.290 nan 0.000 0.537 14 I N -0.376 120.153 120.570 -0.068 0.000 3.709 14 I HA 0.214 4.384 4.170 -0.000 0.000 0.274 14 I C 1.768 177.852 176.117 -0.055 0.000 1.240 14 I CA 0.402 61.677 61.300 -0.041 0.000 1.076 14 I CB -0.071 37.896 38.000 -0.056 0.000 1.389 14 I HN 0.323 nan 8.210 nan 0.000 0.529 15 T N -0.031 114.505 114.554 -0.030 0.000 3.274 15 T HA -0.264 4.086 4.350 -0.000 0.000 0.381 15 T C 0.234 174.920 174.700 -0.023 0.000 0.769 15 T CA 1.364 63.455 62.100 -0.015 0.000 2.120 15 T CB -0.850 68.016 68.868 -0.003 0.000 1.710 15 T HN 0.813 nan 8.240 nan 0.000 0.595 16 R N -0.998 119.482 120.500 -0.033 0.000 2.888 16 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 16 R C -2.397 173.881 176.300 -0.037 0.000 0.981 16 R CA -0.420 55.648 56.100 -0.053 0.000 0.841 16 R CB 0.855 31.088 30.300 -0.111 0.000 1.405 16 R HN 0.293 nan 8.270 nan 0.000 0.472 17 D N -0.326 120.039 120.400 -0.059 0.000 2.706 17 D HA 0.197 4.837 4.640 -0.000 0.000 0.227 17 D C -0.703 175.623 176.300 0.045 0.000 1.233 17 D CA -0.340 53.703 54.000 0.071 0.000 0.768 17 D CB 1.187 42.075 40.800 0.147 0.000 1.490 17 D HN 0.199 nan 8.370 nan 0.000 0.458 18 W N 1.284 122.571 121.300 -0.022 0.000 2.187 18 W HA 0.001 4.661 4.660 0.000 0.000 0.348 18 W C 1.533 178.049 176.519 -0.004 0.000 1.282 18 W CA 0.190 57.518 57.345 -0.029 0.000 1.271 18 W CB 0.598 30.023 29.460 -0.059 0.000 1.170 18 W HN 0.521 nan 8.180 nan 0.000 0.583 19 E N 0.954 121.269 120.200 0.192 0.000 2.060 19 E HA -0.058 4.292 4.350 -0.000 0.000 0.189 19 E C 0.291 177.014 176.600 0.205 0.000 0.974 19 E CA 0.774 57.264 56.400 0.150 0.000 0.808 19 E CB 0.092 29.856 29.700 0.107 0.000 0.768 19 E HN 0.099 nan 8.360 nan 0.000 0.453 20 S N 1.030 116.873 115.700 0.238 0.000 2.429 20 S HA 0.299 4.769 4.470 -0.000 0.000 0.302 20 S C -0.307 174.348 174.600 0.092 0.000 1.115 20 S CA -0.635 57.742 58.200 0.296 0.000 1.095 20 S CB 0.795 64.281 63.200 0.478 0.000 0.987 20 S HN 0.168 nan 8.310 nan 0.000 0.474 21 R N 2.880 123.470 120.500 0.150 0.000 2.443 21 R HA 0.399 4.739 4.340 -0.000 0.000 0.287 21 R C -1.373 174.959 176.300 0.054 0.000 1.425 21 R CA -0.676 55.395 56.100 -0.049 0.000 1.300 21 R CB 0.436 30.756 30.300 0.035 0.000 1.129 21 R HN 0.749 nan 8.270 nan 0.000 0.577 22 W N 2.384 123.634 121.300 -0.084 0.000 3.326 22 W HA 0.247 4.907 4.660 -0.000 0.000 0.333 22 W C -1.495 174.981 176.519 -0.071 0.000 1.108 22 W CA -1.935 55.375 57.345 -0.058 0.000 1.245 22 W CB -0.344 29.076 29.460 -0.067 0.000 1.331 22 W HN 0.324 nan 8.180 nan 0.000 0.464 23 Y N 3.355 123.669 120.300 0.023 0.000 2.459 23 Y HA 0.435 4.985 4.550 -0.000 0.000 0.349 23 Y C 0.062 176.046 175.900 0.140 0.000 1.266 23 Y CA 1.696 59.793 58.100 -0.006 0.000 1.483 23 Y CB 0.794 39.258 38.460 0.007 0.000 1.362 23 Y HN 0.747 nan 8.280 nan 0.000 0.628 24 A N 1.577 123.852 122.820 -0.909 0.000 2.483 24 A HA 0.662 4.982 4.320 -0.000 0.000 0.294 24 A C -0.987 176.313 177.584 -0.473 0.000 1.077 24 A CA -0.373 51.476 52.037 -0.313 0.000 0.633 24 A CB 0.327 19.381 19.000 0.091 0.000 1.318 24 A HN 1.271 nan 8.150 nan 0.000 0.455 25 G N -0.888 107.903 108.800 -0.015 0.000 2.714 25 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 25 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 25 G C 0.190 175.135 174.900 0.075 0.000 1.308 25 G CA -0.205 44.909 45.100 0.024 0.000 0.964 25 G HN 0.688 nan 8.290 nan 0.000 0.484 26 K N 0.491 120.910 120.400 0.032 0.000 2.059 26 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 26 K C 1.782 178.419 176.600 0.061 0.000 1.050 26 K CA 1.255 57.552 56.287 0.017 0.000 0.927 26 K CB -0.418 32.082 32.500 0.000 0.000 0.714 26 K HN 0.510 nan 8.250 nan 0.000 0.447 27 K N 0.879 121.331 120.400 0.088 0.000 2.519 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.196 27 K C 1.359 178.088 176.600 0.215 0.000 1.041 27 K CA 0.957 57.317 56.287 0.122 0.000 0.954 27 K CB 0.101 32.663 32.500 0.103 0.000 0.774 27 K HN 0.385 nan 8.250 nan 0.000 0.480 28 Q N -2.095 117.836 119.800 0.218 0.000 3.061 28 Q HA 0.170 4.510 4.340 -0.000 0.000 0.217 28 Q C 0.101 176.265 176.000 0.273 0.000 1.149 28 Q CA -0.609 55.383 55.803 0.315 0.000 0.397 28 Q CB 0.097 28.982 28.738 0.246 0.000 5.498 28 Q HN -0.018 nan 8.270 nan 0.000 0.291 29 Y N 0.993 121.388 120.300 0.160 0.000 2.709 29 Y HA -0.503 4.046 4.550 -0.000 0.000 0.481 29 Y C 1.990 177.979 175.900 0.150 0.000 1.059 29 Y CA 3.049 61.267 58.100 0.197 0.000 3.016 29 Y CB -0.919 37.565 38.460 0.039 0.000 1.024 29 Y HN 0.563 nan 8.280 nan 0.000 0.589 30 R N 0.282 120.939 120.500 0.262 0.000 2.316 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 30 R C 1.406 177.678 176.300 -0.045 0.000 1.137 30 R CA 1.944 58.079 56.100 0.059 0.000 1.012 30 R CB -0.575 29.654 30.300 -0.119 0.000 0.859 30 R HN 0.604 nan 8.270 nan 0.000 0.474 31 H N 0.795 119.935 119.070 0.117 0.000 2.361 31 H HA 0.132 4.688 4.556 -0.000 0.000 0.308 31 H C 2.220 177.541 175.328 -0.012 0.000 1.053 31 H CA 1.198 57.272 56.048 0.044 0.000 1.377 31 H CB -0.044 29.735 29.762 0.028 0.000 1.434 31 H HN 0.142 nan 8.280 nan 0.000 0.548 32 L N 0.525 121.788 121.223 0.066 0.000 2.027 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 32 L C 2.755 179.536 176.870 -0.148 0.000 1.074 32 L CA 0.787 55.494 54.840 -0.222 0.000 0.745 32 L CB -0.570 41.109 42.059 -0.634 0.000 0.898 32 L HN 0.136 nan 8.230 nan 0.000 0.433 33 L N 0.066 121.368 121.223 0.132 0.000 1.997 33 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 33 L C 2.652 179.602 176.870 0.132 0.000 1.074 33 L CA 1.600 56.599 54.840 0.266 0.000 0.763 33 L CB -0.219 42.027 42.059 0.311 0.000 0.890 33 L HN 0.266 nan 8.230 nan 0.000 0.434 34 L N -0.112 121.170 121.223 0.097 0.000 2.013 34 L HA -0.331 4.009 4.340 -0.000 0.000 0.212 34 L C 2.537 179.431 176.870 0.039 0.000 1.073 34 L CA 2.144 57.025 54.840 0.068 0.000 0.753 34 L CB -0.335 41.764 42.059 0.066 0.000 0.890 34 L HN 0.470 nan 8.230 nan 0.000 0.432 35 E N -0.059 120.147 120.200 0.009 0.000 2.049 35 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 35 E C 1.687 178.270 176.600 -0.029 0.000 1.007 35 E CA 2.119 58.501 56.400 -0.029 0.000 0.809 35 E CB -0.033 29.616 29.700 -0.085 0.000 0.749 35 E HN 0.508 nan 8.360 nan 0.000 0.450 36 D N -0.067 120.311 120.400 -0.037 0.000 2.172 36 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 36 D C 2.007 178.333 176.300 0.043 0.000 0.999 36 D CA 1.159 55.163 54.000 0.006 0.000 0.856 36 D CB -0.315 40.544 40.800 0.097 0.000 0.934 36 D HN 0.169 nan 8.370 nan 0.000 0.453 37 Q N 0.021 119.854 119.800 0.055 0.000 2.079 37 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 37 Q C 2.108 178.128 176.000 0.034 0.000 0.974 37 Q CA 1.048 56.882 55.803 0.052 0.000 0.840 37 Q CB -0.016 28.756 28.738 0.056 0.000 0.898 37 Q HN 0.158 nan 8.270 nan 0.000 0.430 38 R N 0.021 120.535 120.500 0.023 0.000 2.083 38 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 38 R C 2.305 178.611 176.300 0.011 0.000 1.137 38 R CA 1.153 57.261 56.100 0.014 0.000 0.951 38 R CB -0.931 29.372 30.300 0.005 0.000 0.851 38 R HN 0.363 nan 8.270 nan 0.000 0.434 39 I N 0.829 121.403 120.570 0.007 0.000 2.032 39 I HA -0.350 3.820 4.170 -0.000 0.000 0.231 39 I C 2.673 178.804 176.117 0.022 0.000 1.035 39 I CA 1.537 62.841 61.300 0.007 0.000 1.312 39 I CB -0.465 37.535 38.000 0.000 0.000 1.041 39 I HN 0.153 nan 8.210 nan 0.000 0.390 40 R N 0.803 121.324 120.500 0.035 0.000 2.140 40 R HA -0.204 4.136 4.340 -0.000 0.000 0.250 40 R C 2.263 178.583 176.300 0.033 0.000 1.150 40 R CA 1.584 57.709 56.100 0.043 0.000 0.966 40 R CB -1.132 29.201 30.300 0.054 0.000 0.869 40 R HN 0.622 nan 8.270 nan 0.000 0.445 41 G N 1.664 110.481 108.800 0.028 0.000 2.721 41 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 41 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 41 G C 1.445 176.355 174.900 0.017 0.000 1.265 41 G CA 0.966 46.078 45.100 0.021 0.000 0.796 41 G HN 0.175 nan 8.290 nan 0.000 0.620 42 L N 0.079 121.311 121.223 0.016 0.000 1.990 42 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 42 L C 3.061 179.945 176.870 0.023 0.000 1.072 42 L CA 0.913 55.763 54.840 0.016 0.000 0.755 42 L CB -0.544 41.522 42.059 0.011 0.000 0.889 42 L HN 0.234 nan 8.230 nan 0.000 0.432 43 L N -0.513 120.726 121.223 0.026 0.000 2.051 43 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 43 L C 2.582 179.480 176.870 0.047 0.000 1.076 43 L CA 1.609 56.470 54.840 0.035 0.000 0.758 43 L CB -0.610 41.472 42.059 0.038 0.000 0.890 43 L HN 0.372 nan 8.230 nan 0.000 0.433 44 E N -0.333 119.891 120.200 0.041 0.000 2.017 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 44 E C 2.243 178.868 176.600 0.041 0.000 0.997 44 E CA 0.902 57.326 56.400 0.040 0.000 0.804 44 E CB 0.011 29.718 29.700 0.012 0.000 0.757 44 E HN 0.327 nan 8.360 nan 0.000 0.448 45 K N 1.028 121.440 120.400 0.020 0.000 2.000 45 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 45 K C 1.933 178.571 176.600 0.064 0.000 1.053 45 K CA 1.336 57.635 56.287 0.021 0.000 0.946 45 K CB -0.490 32.017 32.500 0.013 0.000 0.723 45 K HN 0.138 nan 8.250 nan 0.000 0.446 46 E N 1.060 121.293 120.200 0.054 0.000 1.984 46 E HA -0.146 4.204 4.350 -0.000 0.000 0.203 46 E C 1.888 178.537 176.600 0.081 0.000 0.998 46 E CA 0.797 57.231 56.400 0.057 0.000 0.865 46 E CB -0.726 28.996 29.700 0.036 0.000 0.806 46 E HN 0.096 nan 8.360 nan 0.000 0.504 47 L N 1.755 123.019 121.223 0.068 0.000 3.125 47 L HA -0.161 4.179 4.340 -0.000 0.000 0.262 47 L C 1.752 178.688 176.870 0.110 0.000 1.168 47 L CA 0.692 55.571 54.840 0.065 0.000 0.872 47 L CB -1.639 40.451 42.059 0.052 0.000 1.136 47 L HN 0.218 nan 8.230 nan 0.000 0.455 48 Y N 1.398 121.693 120.300 -0.007 0.000 2.070 48 Y HA -0.265 4.285 4.550 -0.000 0.000 0.279 48 Y C 2.513 178.402 175.900 -0.018 0.000 1.134 48 Y CA 1.247 59.339 58.100 -0.013 0.000 1.113 48 Y CB -0.681 37.768 38.460 -0.017 0.000 0.981 48 Y HN 0.381 nan 8.280 nan 0.000 0.487 49 S N 0.038 115.571 115.700 -0.279 0.000 2.889 49 S HA 0.202 4.672 4.470 -0.000 0.000 0.235 49 S C 1.298 175.779 174.600 -0.199 0.000 0.978 49 S CA 0.375 58.361 58.200 -0.358 0.000 1.010 49 S CB -0.818 62.263 63.200 -0.198 0.000 0.799 49 S HN 0.542 nan 8.310 nan 0.000 0.534 50 A N 0.557 123.295 122.820 -0.138 0.000 2.074 50 A HA 0.701 5.021 4.320 -0.000 0.000 0.200 50 A C 1.415 178.960 177.584 -0.064 0.000 1.335 50 A CA 0.248 52.241 52.037 -0.074 0.000 0.922 50 A CB -0.018 18.966 19.000 -0.027 0.000 0.972 50 A HN 1.550 nan 8.150 nan 0.000 0.475 51 G N 0.678 109.441 108.800 -0.060 0.000 2.337 51 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.134 51 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.134 51 G C 0.040 174.956 174.900 0.027 0.000 1.052 51 G CA -0.323 44.759 45.100 -0.029 0.000 0.737 51 G HN 1.364 nan 8.290 nan 0.000 0.485 52 L N -2.014 119.247 121.223 0.063 0.000 2.780 52 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 52 L C 1.162 178.074 176.870 0.069 0.000 1.153 52 L CA 0.576 55.466 54.840 0.083 0.000 0.993 52 L CB 0.243 42.366 42.059 0.106 0.000 1.319 52 L HN 0.409 nan 8.230 nan 0.000 0.479 53 A N 4.560 127.422 122.820 0.071 0.000 2.197 53 A HA 0.257 4.577 4.320 -0.000 0.000 0.210 53 A C 1.014 178.605 177.584 0.011 0.000 1.180 53 A CA -0.020 52.037 52.037 0.033 0.000 0.846 53 A CB 0.260 19.273 19.000 0.022 0.000 0.884 53 A HN 0.859 nan 8.150 nan 0.000 0.487 54 R N -0.453 120.079 120.500 0.052 0.000 3.599 54 R HA 0.208 4.548 4.340 -0.000 0.000 0.310 54 R C -2.183 174.206 176.300 0.148 0.000 1.004 54 R CA -0.241 55.876 56.100 0.028 0.000 1.105 54 R CB 0.627 30.841 30.300 -0.143 0.000 1.350 54 R HN -0.002 nan 8.270 nan 0.000 0.412 55 V N 4.596 124.584 119.914 0.125 0.000 2.370 55 V HA 0.121 4.241 4.120 -0.000 0.000 0.257 55 V C 0.155 176.335 176.094 0.143 0.000 1.064 55 V CA 0.135 62.518 62.300 0.138 0.000 0.975 55 V CB 0.863 32.743 31.823 0.095 0.000 1.067 55 V HN 0.612 nan 8.190 nan 0.000 0.485 56 D N 4.263 124.774 120.400 0.185 0.000 2.387 56 D HA 0.669 5.309 4.640 -0.000 0.000 0.251 56 D C -0.245 176.142 176.300 0.144 0.000 1.141 56 D CA 0.027 54.131 54.000 0.172 0.000 0.987 56 D CB 1.257 42.184 40.800 0.212 0.000 1.116 56 D HN 0.371 nan 8.370 nan 0.000 0.491 57 I N 0.453 121.125 120.570 0.169 0.000 2.710 57 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 57 I C -0.870 175.378 176.117 0.217 0.000 1.318 57 I CA -0.555 60.833 61.300 0.147 0.000 1.045 57 I CB 1.977 40.056 38.000 0.132 0.000 1.307 57 I HN 0.200 nan 8.210 nan 0.000 0.424 58 E N 5.468 125.745 120.200 0.130 0.000 2.343 58 E HA 0.703 5.053 4.350 -0.000 0.000 0.270 58 E C -1.213 175.414 176.600 0.046 0.000 0.895 58 E CA -1.020 55.475 56.400 0.158 0.000 0.767 58 E CB 3.359 33.129 29.700 0.118 0.000 1.248 58 E HN 0.445 nan 8.360 nan 0.000 0.440 59 R N 0.136 120.682 120.500 0.077 0.000 2.831 59 R HA 0.782 5.122 4.340 -0.000 0.000 0.266 59 R C -0.968 175.361 176.300 0.049 0.000 1.051 59 R CA -0.759 55.332 56.100 -0.016 0.000 0.943 59 R CB 1.882 32.071 30.300 -0.186 0.000 1.228 59 R HN 0.529 nan 8.270 nan 0.000 0.467 60 A N 0.221 123.050 122.820 0.014 0.000 2.446 60 A HA 0.532 4.852 4.320 -0.000 0.000 0.218 60 A C -0.811 176.780 177.584 0.012 0.000 1.200 60 A CA 0.447 52.503 52.037 0.032 0.000 1.259 60 A CB 0.320 19.335 19.000 0.026 0.000 1.136 60 A HN 1.347 nan 8.150 nan 0.000 0.450 61 A N 0.376 123.189 122.820 -0.012 0.000 2.435 61 A HA 0.351 4.671 4.320 -0.000 0.000 0.686 61 A C 0.187 177.748 177.584 -0.038 0.000 0.138 61 A CA 0.048 52.072 52.037 -0.022 0.000 0.025 61 A CB -1.610 17.389 19.000 -0.001 0.000 3.973 61 A HN 1.463 nan 8.150 nan 0.000 0.548 62 D N 0.482 120.849 120.400 -0.055 0.000 2.845 62 D HA -0.208 4.432 4.640 -0.000 0.000 0.229 62 D C 0.016 176.284 176.300 -0.053 0.000 1.170 62 D CA 1.922 55.888 54.000 -0.055 0.000 0.717 62 D CB -1.172 39.604 40.800 -0.039 0.000 1.073 62 D HN 0.761 nan 8.370 nan 0.000 0.424 63 N N -0.233 118.431 118.700 -0.060 0.000 2.655 63 N HA 0.197 4.937 4.740 -0.000 0.000 0.277 63 N C -0.501 174.970 175.510 -0.064 0.000 1.177 63 N CA -0.309 52.710 53.050 -0.051 0.000 0.882 63 N CB 2.171 40.639 38.487 -0.032 0.000 1.481 63 N HN -0.172 nan 8.380 nan 0.000 0.547 64 V N 0.732 120.601 119.914 -0.074 0.000 2.973 64 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 64 V C 1.274 177.342 176.094 -0.044 0.000 1.066 64 V CA -0.398 61.851 62.300 -0.085 0.000 1.021 64 V CB 1.527 33.281 31.823 -0.115 0.000 1.076 64 V HN 0.705 nan 8.190 nan 0.000 0.462 65 A N 1.172 123.977 122.820 -0.025 0.000 1.908 65 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 65 A C 0.871 178.457 177.584 0.002 0.000 1.378 65 A CA 0.957 52.995 52.037 0.003 0.000 0.613 65 A CB -0.368 18.653 19.000 0.035 0.000 1.053 65 A HN 1.579 nan 8.150 nan 0.000 0.484 66 V N 0.761 120.686 119.914 0.020 0.000 6.358 66 V HA -0.161 3.959 4.120 -0.000 0.000 0.310 66 V C 0.260 176.365 176.094 0.018 0.000 0.525 66 V CA 0.801 63.116 62.300 0.024 0.000 0.682 66 V CB -3.124 28.700 31.823 0.003 0.000 0.430 66 V HN 0.603 nan 8.190 nan 0.000 0.720 67 T N 0.954 115.528 114.554 0.033 0.000 3.820 67 T HA 0.306 4.656 4.350 -0.000 0.000 0.224 67 T C 0.666 175.320 174.700 -0.076 0.000 0.869 67 T CA -0.021 62.063 62.100 -0.026 0.000 0.932 67 T CB 0.077 68.943 68.868 -0.004 0.000 1.259 67 T HN 0.499 nan 8.240 nan 0.000 0.676 68 V N 3.164 123.068 119.914 -0.016 0.000 2.902 68 V HA -0.100 4.020 4.120 -0.000 0.000 0.297 68 V C 0.767 176.808 176.094 -0.088 0.000 1.230 68 V CA 0.470 62.788 62.300 0.030 0.000 1.344 68 V CB -0.163 31.673 31.823 0.021 0.000 0.889 68 V HN 0.661 nan 8.190 nan 0.000 0.515 69 H N 3.050 122.134 119.070 0.023 0.000 2.466 69 H HA 0.699 5.255 4.556 -0.000 0.000 0.338 69 H C -0.661 174.674 175.328 0.012 0.000 1.091 69 H CA -0.611 55.447 56.048 0.017 0.000 1.207 69 H CB 2.056 31.829 29.762 0.019 0.000 1.466 69 H HN 0.437 nan 8.280 nan 0.000 0.493 70 V N 0.815 120.783 119.914 0.090 0.000 3.114 70 V HA 0.293 4.413 4.120 -0.000 0.000 0.308 70 V C 0.653 176.764 176.094 0.028 0.000 1.168 70 V CA -0.584 61.744 62.300 0.047 0.000 1.015 70 V CB 1.863 33.695 31.823 0.015 0.000 1.050 70 V HN 0.909 nan 8.190 nan 0.000 0.433 71 A N 1.389 124.214 122.820 0.008 0.000 2.081 71 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 71 A C 0.880 178.455 177.584 -0.015 0.000 1.158 71 A CA 0.656 52.690 52.037 -0.004 0.000 0.724 71 A CB 0.055 19.044 19.000 -0.018 0.000 0.826 71 A HN 0.722 nan 8.150 nan 0.000 0.463 72 K N 0.232 120.620 120.400 -0.021 0.000 2.842 72 K HA 0.210 4.530 4.320 -0.000 0.000 0.176 72 K C -2.377 174.209 176.600 -0.022 0.000 1.080 72 K CA -1.589 54.682 56.287 -0.026 0.000 0.954 72 K CB 1.576 34.052 32.500 -0.040 0.000 1.203 72 K HN 0.104 nan 8.250 nan 0.000 0.611 73 P HA -0.236 nan 4.420 nan 0.000 0.220 73 P C 1.367 178.655 177.300 -0.019 0.000 1.144 73 P CA 1.364 64.453 63.100 -0.019 0.000 0.800 73 P CB 0.296 31.984 31.700 -0.021 0.000 0.772 74 G N 0.981 109.769 108.800 -0.019 0.000 2.514 74 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 74 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 74 G C 1.695 176.583 174.900 -0.019 0.000 1.198 74 G CA 1.638 46.726 45.100 -0.019 0.000 0.780 74 G HN 0.228 nan 8.290 nan 0.000 0.565 75 V N 0.586 120.487 119.914 -0.023 0.000 2.568 75 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 75 V C 2.867 178.952 176.094 -0.016 0.000 1.072 75 V CA 1.468 63.754 62.300 -0.023 0.000 1.084 75 V CB -0.813 30.989 31.823 -0.034 0.000 0.676 75 V HN 0.243 nan 8.190 nan 0.000 0.469 76 V N -0.065 119.840 119.914 -0.015 0.000 2.221 76 V HA -0.189 3.931 4.120 -0.000 0.000 0.240 76 V C 2.340 178.427 176.094 -0.011 0.000 1.041 76 V CA 1.853 64.147 62.300 -0.010 0.000 0.991 76 V CB -0.570 31.246 31.823 -0.011 0.000 0.634 76 V HN 0.292 nan 8.190 nan 0.000 0.450 77 I N 0.298 120.860 120.570 -0.014 0.000 2.148 77 I HA -0.118 4.052 4.170 -0.000 0.000 0.229 77 I C 1.268 177.379 176.117 -0.011 0.000 0.993 77 I CA 2.509 63.801 61.300 -0.013 0.000 1.295 77 I CB -1.951 36.040 38.000 -0.015 0.000 1.004 77 I HN 0.651 nan 8.210 nan 0.000 0.386 78 G N 0.051 108.844 108.800 -0.011 0.000 2.343 78 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.562 78 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.562 78 G C -0.275 174.619 174.900 -0.010 0.000 1.269 78 G CA -0.348 44.746 45.100 -0.010 0.000 1.011 78 G HN 0.648 nan 8.290 nan 0.000 0.498 79 R N 0.413 120.908 120.500 -0.009 0.000 2.402 79 R HA 0.456 4.796 4.340 -0.000 0.000 0.331 79 R C 1.340 177.635 176.300 -0.008 0.000 1.040 79 R CA 0.823 56.918 56.100 -0.008 0.000 0.980 79 R CB 0.283 30.579 30.300 -0.007 0.000 0.967 79 R HN 2.614 nan 8.270 nan 0.000 0.440 80 G N 2.246 111.041 108.800 -0.008 0.000 2.507 80 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.240 80 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.240 80 G C 0.674 175.569 174.900 -0.009 0.000 1.119 80 G CA 0.105 45.200 45.100 -0.008 0.000 0.664 80 G HN 1.714 nan 8.290 nan 0.000 0.516 81 G N -0.530 108.265 108.800 -0.009 0.000 2.414 81 G HA2 0.348 4.308 3.960 -0.000 0.000 0.191 81 G HA3 0.348 4.308 3.960 -0.000 0.000 0.191 81 G C 0.207 175.101 174.900 -0.009 0.000 1.082 81 G CA 0.996 46.090 45.100 -0.010 0.000 0.785 81 G HN 1.742 nan 8.290 nan 0.000 0.484 82 E N -0.353 119.842 120.200 -0.008 0.000 2.460 82 E HA 0.222 4.572 4.350 -0.000 0.000 0.200 82 E C 1.861 178.457 176.600 -0.007 0.000 1.011 82 E CA 0.398 56.793 56.400 -0.007 0.000 0.912 82 E CB 0.184 29.880 29.700 -0.006 0.000 0.953 82 E HN 0.442 nan 8.360 nan 0.000 0.494 83 R N 0.501 120.997 120.500 -0.007 0.000 2.156 83 R HA 0.259 4.599 4.340 -0.000 0.000 0.207 83 R C 2.045 178.341 176.300 -0.006 0.000 1.040 83 R CA 0.655 56.751 56.100 -0.006 0.000 1.013 83 R CB -0.118 30.179 30.300 -0.005 0.000 0.931 83 R HN 0.364 nan 8.270 nan 0.000 0.465 84 I N 1.496 122.061 120.570 -0.008 0.000 3.010 84 I HA -0.196 3.974 4.170 -0.000 0.000 0.271 84 I C 1.844 177.956 176.117 -0.009 0.000 1.293 84 I CA 0.944 62.239 61.300 -0.009 0.000 1.452 84 I CB -0.007 37.985 38.000 -0.012 0.000 1.082 84 I HN 0.099 nan 8.210 nan 0.000 0.484 85 R N 0.203 120.698 120.500 -0.008 0.000 2.156 85 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 85 R C 1.683 177.979 176.300 -0.007 0.000 1.040 85 R CA 1.624 57.719 56.100 -0.008 0.000 1.013 85 R CB -0.762 29.534 30.300 -0.008 0.000 0.931 85 R HN 0.239 nan 8.270 nan 0.000 0.465 86 V N 1.251 121.161 119.914 -0.006 0.000 2.323 86 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 86 V C 2.371 178.463 176.094 -0.004 0.000 1.041 86 V CA 1.651 63.949 62.300 -0.004 0.000 1.025 86 V CB -0.641 31.180 31.823 -0.003 0.000 0.656 86 V HN 0.194 nan 8.190 nan 0.000 0.451 87 L N -0.218 121.003 121.223 -0.003 0.000 1.955 87 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 87 L C 2.762 179.629 176.870 -0.006 0.000 1.072 87 L CA 2.110 56.949 54.840 -0.003 0.000 0.755 87 L CB -0.752 41.307 42.059 -0.001 0.000 0.888 87 L HN 0.171 nan 8.230 nan 0.000 0.432 88 R N -0.102 120.393 120.500 -0.008 0.000 2.174 88 R HA -0.268 4.072 4.340 -0.000 0.000 0.253 88 R C 2.205 178.498 176.300 -0.011 0.000 1.165 88 R CA 1.893 57.986 56.100 -0.011 0.000 0.984 88 R CB -0.115 30.178 30.300 -0.012 0.000 0.873 88 R HN 0.311 nan 8.270 nan 0.000 0.456 89 E N 0.219 120.414 120.200 -0.009 0.000 2.046 89 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 89 E C 1.690 178.284 176.600 -0.009 0.000 0.982 89 E CA 1.240 57.635 56.400 -0.009 0.000 0.800 89 E CB -0.067 29.628 29.700 -0.007 0.000 0.756 89 E HN 0.149 nan 8.360 nan 0.000 0.449 90 E N 0.614 120.810 120.200 -0.007 0.000 2.077 90 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 90 E C 2.281 178.875 176.600 -0.010 0.000 0.989 90 E CA 1.026 57.422 56.400 -0.006 0.000 0.800 90 E CB -0.547 29.151 29.700 -0.003 0.000 0.746 90 E HN 0.444 nan 8.360 nan 0.000 0.452 91 L N 0.203 121.419 121.223 -0.011 0.000 2.089 91 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 91 L C 2.235 179.092 176.870 -0.021 0.000 1.079 91 L CA 2.174 57.004 54.840 -0.017 0.000 0.758 91 L CB -0.297 41.751 42.059 -0.018 0.000 0.891 91 L HN 0.092 nan 8.230 nan 0.000 0.433 92 A N -0.262 122.547 122.820 -0.019 0.000 1.930 92 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 92 A C 2.242 179.815 177.584 -0.019 0.000 1.175 92 A CA 1.472 53.496 52.037 -0.021 0.000 0.627 92 A CB -0.359 18.631 19.000 -0.018 0.000 0.815 92 A HN 0.408 nan 8.150 nan 0.000 0.443 93 K N -0.060 120.331 120.400 -0.015 0.000 2.001 93 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 93 K C 2.003 178.594 176.600 -0.015 0.000 1.048 93 K CA 1.084 57.363 56.287 -0.013 0.000 0.932 93 K CB -1.146 31.348 32.500 -0.010 0.000 0.715 93 K HN 0.541 nan 8.250 nan 0.000 0.437 94 L N 1.432 122.646 121.223 -0.014 0.000 1.924 94 L HA -0.134 4.206 4.340 -0.000 0.000 0.222 94 L C 0.865 177.722 176.870 -0.022 0.000 1.081 94 L CA 1.965 56.796 54.840 -0.015 0.000 0.780 94 L CB -0.620 41.431 42.059 -0.013 0.000 0.891 94 L HN 0.323 nan 8.230 nan 0.000 0.434 95 T N -2.174 112.362 114.554 -0.030 0.000 2.794 95 T HA 0.317 4.667 4.350 -0.000 0.000 0.304 95 T C 1.176 175.851 174.700 -0.042 0.000 0.973 95 T CA -0.198 61.877 62.100 -0.042 0.000 0.972 95 T CB 1.051 69.885 68.868 -0.057 0.000 0.952 95 T HN 0.467 nan 8.240 nan 0.000 0.509 96 G N 3.833 112.610 108.800 -0.039 0.000 2.556 96 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 96 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 96 G C 1.603 176.478 174.900 -0.042 0.000 1.156 96 G CA 0.731 45.809 45.100 -0.037 0.000 0.766 96 G HN 0.712 nan 8.290 nan 0.000 0.583 97 K N 0.060 120.428 120.400 -0.054 0.000 2.393 97 K HA -0.332 3.988 4.320 -0.000 0.000 0.213 97 K C 1.001 177.571 176.600 -0.050 0.000 0.942 97 K CA 1.773 58.023 56.287 -0.061 0.000 0.932 97 K CB -0.718 31.733 32.500 -0.083 0.000 1.087 97 K HN 0.633 nan 8.250 nan 0.000 0.504 98 N N -0.971 117.703 118.700 -0.045 0.000 2.799 98 N HA -0.146 4.594 4.740 -0.000 0.000 0.268 98 N C -1.147 174.340 175.510 -0.038 0.000 1.206 98 N CA 0.791 53.820 53.050 -0.036 0.000 0.721 98 N CB -0.968 37.501 38.487 -0.031 0.000 1.012 98 N HN 0.123 nan 8.380 nan 0.000 0.526 99 V N 1.778 121.670 119.914 -0.037 0.000 3.160 99 V HA 0.997 5.117 4.120 -0.000 0.000 0.310 99 V C 0.642 176.719 176.094 -0.028 0.000 1.181 99 V CA 0.379 62.657 62.300 -0.037 0.000 1.047 99 V CB 1.730 33.523 31.823 -0.050 0.000 1.068 99 V HN 0.814 nan 8.190 nan 0.000 0.441 100 A N 2.833 125.638 122.820 -0.025 0.000 2.311 100 A HA 0.813 5.133 4.320 -0.000 0.000 0.272 100 A C -0.007 177.566 177.584 -0.019 0.000 1.438 100 A CA 0.157 52.182 52.037 -0.020 0.000 0.819 100 A CB 0.127 19.117 19.000 -0.017 0.000 1.336 100 A HN 1.896 nan 8.150 nan 0.000 0.528 101 L N 0.086 121.298 121.223 -0.018 0.000 3.566 101 L HA 0.134 4.474 4.340 -0.000 0.000 0.216 101 L C -0.974 175.881 176.870 -0.025 0.000 1.010 101 L CA -0.269 54.560 54.840 -0.018 0.000 1.341 101 L CB -0.335 41.715 42.059 -0.015 0.000 1.688 101 L HN 0.979 nan 8.230 nan 0.000 0.708 102 N N 1.329 120.010 118.700 -0.032 0.000 2.327 102 N HA 0.638 5.378 4.740 -0.000 0.000 0.257 102 N C -0.933 174.534 175.510 -0.072 0.000 1.281 102 N CA -0.762 52.259 53.050 -0.049 0.000 0.942 102 N CB 1.713 40.168 38.487 -0.054 0.000 1.199 102 N HN 0.072 nan 8.380 nan 0.000 0.532 103 V N 0.605 120.465 119.914 -0.089 0.000 2.655 103 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 103 V C -0.975 175.041 176.094 -0.130 0.000 1.082 103 V CA -0.693 61.544 62.300 -0.106 0.000 0.899 103 V CB 1.618 33.405 31.823 -0.060 0.000 1.014 103 V HN 0.614 nan 8.190 nan 0.000 0.429 104 Q N 2.432 122.106 119.800 -0.209 0.000 2.342 104 Q HA 0.529 4.869 4.340 -0.000 0.000 0.267 104 Q C -0.646 175.314 176.000 -0.066 0.000 1.038 104 Q CA -0.609 55.097 55.803 -0.162 0.000 0.832 104 Q CB 3.164 31.736 28.738 -0.276 0.000 1.323 104 Q HN 0.778 nan 8.270 nan 0.000 0.448 105 E N 1.532 121.723 120.200 -0.016 0.000 2.266 105 E HA 0.224 4.574 4.350 -0.000 0.000 0.277 105 E C -0.972 175.654 176.600 0.042 0.000 1.018 105 E CA -0.540 55.866 56.400 0.010 0.000 0.840 105 E CB 1.179 30.880 29.700 0.000 0.000 1.082 105 E HN 0.307 nan 8.360 nan 0.000 0.395 106 V N 5.121 125.063 119.914 0.046 0.000 2.370 106 V HA -0.013 4.107 4.120 -0.000 0.000 0.257 106 V C -0.409 175.700 176.094 0.025 0.000 1.064 106 V CA -0.386 61.943 62.300 0.049 0.000 0.975 106 V CB 0.408 32.255 31.823 0.039 0.000 1.067 106 V HN 0.614 nan 8.190 nan 0.000 0.485 107 Q N 4.422 124.237 119.800 0.025 0.000 2.613 107 Q HA 0.255 4.595 4.340 -0.000 0.000 0.228 107 Q C 0.357 176.360 176.000 0.006 0.000 1.318 107 Q CA 0.338 56.149 55.803 0.013 0.000 0.907 107 Q CB -0.810 27.936 28.738 0.013 0.000 1.593 107 Q HN 0.842 nan 8.270 nan 0.000 0.559 108 N N 1.027 119.728 118.700 0.001 0.000 2.728 108 N HA -0.097 4.643 4.740 -0.000 0.000 0.271 108 N C -2.279 173.227 175.510 -0.006 0.000 1.212 108 N CA 0.235 53.283 53.050 -0.004 0.000 0.646 108 N CB 0.012 38.496 38.487 -0.005 0.000 0.976 108 N HN 0.306 nan 8.380 nan 0.000 0.544 109 P HA -0.086 nan 4.420 nan 0.000 0.231 109 P C 0.537 177.826 177.300 -0.018 0.000 1.158 109 P CA 0.807 63.899 63.100 -0.014 0.000 0.763 109 P CB 0.164 31.852 31.700 -0.021 0.000 0.805 110 N N -0.352 118.338 118.700 -0.015 0.000 2.550 110 N HA 0.018 4.758 4.740 -0.000 0.000 0.186 110 N C 1.173 176.677 175.510 -0.011 0.000 1.110 110 N CA 0.658 53.700 53.050 -0.014 0.000 0.912 110 N CB -0.320 38.161 38.487 -0.010 0.000 0.968 110 N HN 0.246 nan 8.380 nan 0.000 0.448 111 L N -0.970 120.246 121.223 -0.011 0.000 3.168 111 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 111 L C -0.314 176.549 176.870 -0.012 0.000 1.245 111 L CA 0.026 54.861 54.840 -0.009 0.000 1.035 111 L CB 0.506 42.558 42.059 -0.012 0.000 1.399 111 L HN -0.146 nan 8.230 nan 0.000 0.580 112 S N 0.549 116.238 115.700 -0.019 0.000 2.426 112 S HA 0.389 4.859 4.470 -0.000 0.000 0.236 112 S C 1.263 175.837 174.600 -0.044 0.000 1.368 112 S CA -0.089 58.095 58.200 -0.027 0.000 1.154 112 S CB 1.587 64.774 63.200 -0.022 0.000 1.037 112 S HN 0.365 nan 8.310 nan 0.000 0.481 113 A N 5.476 128.265 122.820 -0.052 0.000 1.923 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 113 A C -0.498 177.006 177.584 -0.134 0.000 1.258 113 A CA 2.166 54.145 52.037 -0.096 0.000 0.670 113 A CB -1.977 16.948 19.000 -0.126 0.000 0.834 113 A HN 0.524 nan 8.150 nan 0.000 0.470 114 P HA -0.187 nan 4.420 nan 0.000 0.215 114 P C 1.518 178.767 177.300 -0.085 0.000 1.163 114 P CA 1.439 64.473 63.100 -0.111 0.000 0.894 114 P CB -0.215 31.448 31.700 -0.060 0.000 0.791 115 L N -1.344 119.846 121.223 -0.056 0.000 2.017 115 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 115 L C 2.381 179.215 176.870 -0.061 0.000 1.073 115 L CA 1.343 56.157 54.840 -0.043 0.000 0.745 115 L CB -1.537 40.502 42.059 -0.033 0.000 0.894 115 L HN -0.144 nan 8.230 nan 0.000 0.432 116 V N 0.470 120.344 119.914 -0.066 0.000 2.380 116 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 116 V C 2.771 178.812 176.094 -0.087 0.000 1.063 116 V CA 1.946 64.206 62.300 -0.067 0.000 1.055 116 V CB -1.265 30.524 31.823 -0.056 0.000 0.657 116 V HN 0.503 nan 8.190 nan 0.000 0.455 117 A N -0.405 122.344 122.820 -0.119 0.000 1.854 117 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 117 A C 2.218 179.715 177.584 -0.145 0.000 1.192 117 A CA 1.550 53.493 52.037 -0.156 0.000 0.611 117 A CB -0.508 18.354 19.000 -0.230 0.000 0.832 117 A HN 0.584 nan 8.150 nan 0.000 0.442 118 Q N -0.798 118.933 119.800 -0.115 0.000 2.152 118 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 118 Q C 2.221 178.190 176.000 -0.052 0.000 0.985 118 Q CA 1.815 57.583 55.803 -0.058 0.000 0.863 118 Q CB -0.282 28.478 28.738 0.037 0.000 0.904 118 Q HN 0.609 nan 8.270 nan 0.000 0.422 119 R N 0.885 121.340 120.500 -0.074 0.000 2.080 119 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 119 R C 1.947 178.173 176.300 -0.123 0.000 1.137 119 R CA 1.875 57.917 56.100 -0.097 0.000 0.943 119 R CB -0.687 29.558 30.300 -0.091 0.000 0.846 119 R HN 0.134 nan 8.270 nan 0.000 0.431 120 V N 0.972 120.821 119.914 -0.109 0.000 2.453 120 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 120 V C 2.465 178.500 176.094 -0.098 0.000 1.048 120 V CA 1.636 63.874 62.300 -0.102 0.000 1.049 120 V CB -1.105 30.674 31.823 -0.074 0.000 0.672 120 V HN 0.544 nan 8.190 nan 0.000 0.457 121 A N -0.036 122.719 122.820 -0.109 0.000 1.908 121 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 121 A C 2.210 179.746 177.584 -0.080 0.000 1.181 121 A CA 2.088 54.058 52.037 -0.112 0.000 0.627 121 A CB -0.447 18.459 19.000 -0.157 0.000 0.818 121 A HN 0.617 nan 8.150 nan 0.000 0.445 122 E N -0.586 119.569 120.200 -0.075 0.000 2.007 122 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 122 E C 2.348 178.872 176.600 -0.126 0.000 0.999 122 E CA 1.290 57.649 56.400 -0.068 0.000 0.811 122 E CB -0.280 29.381 29.700 -0.065 0.000 0.762 122 E HN 0.674 nan 8.360 nan 0.000 0.450 123 Q N 0.352 120.003 119.800 -0.249 0.000 2.156 123 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 123 Q C 2.307 178.247 176.000 -0.099 0.000 0.995 123 Q CA 1.402 56.923 55.803 -0.470 0.000 0.877 123 Q CB -0.318 28.078 28.738 -0.569 0.000 0.920 123 Q HN 0.399 nan 8.270 nan 0.000 0.416 124 I N 0.689 121.243 120.570 -0.028 0.000 2.264 124 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 124 I C 1.895 178.052 176.117 0.067 0.000 1.111 124 I CA 1.364 62.701 61.300 0.061 0.000 1.382 124 I CB -0.247 37.771 38.000 0.030 0.000 1.060 124 I HN 0.286 nan 8.210 nan 0.000 0.418 125 E N 0.362 120.571 120.200 0.015 0.000 2.274 125 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 125 E C 1.847 178.476 176.600 0.048 0.000 0.996 125 E CA 0.442 56.839 56.400 -0.005 0.000 0.840 125 E CB -0.000 29.683 29.700 -0.028 0.000 0.772 125 E HN 0.475 nan 8.360 nan 0.000 0.491 126 R N 0.645 121.219 120.500 0.124 0.000 2.313 126 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 126 R C 0.052 176.527 176.300 0.292 0.000 0.958 126 R CA 0.083 56.323 56.100 0.234 0.000 1.047 126 R CB 0.028 30.542 30.300 0.357 0.000 0.955 126 R HN 0.071 nan 8.270 nan 0.000 0.481 127 R N -1.077 119.564 120.500 0.235 0.000 3.644 127 R HA -0.149 4.191 4.340 -0.000 0.000 0.308 127 R C -0.822 175.585 176.300 0.179 0.000 1.161 127 R CA 0.360 56.565 56.100 0.175 0.000 0.819 127 R CB -2.513 27.842 30.300 0.090 0.000 1.363 127 R HN 0.037 nan 8.270 nan 0.000 0.479 128 F N 1.181 121.151 119.950 0.032 0.000 2.440 128 F HA 0.357 4.884 4.527 0.000 0.000 0.323 128 F C 1.582 177.404 175.800 0.036 0.000 1.192 128 F CA 0.016 58.033 58.000 0.029 0.000 1.252 128 F CB 0.416 39.428 39.000 0.020 0.000 1.214 128 F HN 0.164 nan 8.300 nan 0.000 0.578 129 A N 2.147 125.074 122.820 0.178 0.000 2.473 129 A HA 0.354 4.674 4.320 -0.000 0.000 0.282 129 A C 0.982 178.652 177.584 0.144 0.000 1.163 129 A CA -0.419 51.688 52.037 0.117 0.000 0.827 129 A CB -0.580 18.463 19.000 0.072 0.000 1.098 129 A HN 0.689 nan 8.150 nan 0.000 0.515 130 V N 4.440 124.426 119.914 0.121 0.000 2.219 130 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 130 V C 2.640 178.788 176.094 0.089 0.000 1.053 130 V CA 2.405 64.768 62.300 0.104 0.000 1.009 130 V CB -1.095 30.784 31.823 0.092 0.000 0.636 130 V HN 1.041 nan 8.190 nan 0.000 0.445 131 R N -0.199 120.350 120.500 0.081 0.000 2.134 131 R HA -0.249 4.091 4.340 -0.000 0.000 0.248 131 R C 2.602 178.948 176.300 0.076 0.000 1.143 131 R CA 2.250 58.397 56.100 0.077 0.000 0.957 131 R CB -0.228 30.113 30.300 0.067 0.000 0.867 131 R HN 0.522 nan 8.270 nan 0.000 0.441 132 R N -0.230 120.317 120.500 0.079 0.000 2.096 132 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 132 R C 2.414 178.762 176.300 0.079 0.000 1.134 132 R CA 1.523 57.671 56.100 0.080 0.000 0.917 132 R CB -0.743 29.612 30.300 0.093 0.000 0.832 132 R HN 0.288 nan 8.270 nan 0.000 0.430 133 A N 1.557 124.435 122.820 0.097 0.000 1.935 133 A HA -0.294 4.026 4.320 -0.000 0.000 0.224 133 A C 2.243 179.850 177.584 0.037 0.000 1.324 133 A CA 2.401 54.477 52.037 0.065 0.000 0.686 133 A CB -1.087 17.950 19.000 0.062 0.000 0.837 133 A HN 0.348 nan 8.150 nan 0.000 0.481 134 I N -0.992 119.606 120.570 0.046 0.000 2.142 134 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 134 I C 2.494 178.638 176.117 0.045 0.000 1.078 134 I CA 1.972 63.295 61.300 0.039 0.000 1.343 134 I CB -0.505 37.526 38.000 0.053 0.000 1.046 134 I HN 0.277 nan 8.210 nan 0.000 0.405 135 K N 0.661 121.096 120.400 0.058 0.000 2.044 135 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 135 K C 2.244 178.871 176.600 0.046 0.000 1.049 135 K CA 1.763 58.085 56.287 0.059 0.000 0.927 135 K CB -0.307 32.229 32.500 0.061 0.000 0.713 135 K HN 0.387 nan 8.250 nan 0.000 0.443 136 Q N 0.174 120.000 119.800 0.043 0.000 1.985 136 Q HA -0.229 4.111 4.340 -0.000 0.000 0.207 136 Q C 2.285 178.298 176.000 0.022 0.000 0.996 136 Q CA 1.852 57.675 55.803 0.034 0.000 0.851 136 Q CB -0.353 28.406 28.738 0.035 0.000 0.921 136 Q HN 0.403 nan 8.270 nan 0.000 0.418 137 A N 0.343 123.171 122.820 0.013 0.000 1.884 137 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 137 A C 2.351 179.943 177.584 0.013 0.000 1.197 137 A CA 2.150 54.188 52.037 0.002 0.000 0.637 137 A CB -1.205 17.790 19.000 -0.008 0.000 0.827 137 A HN 0.270 nan 8.150 nan 0.000 0.450 138 V N -0.220 119.709 119.914 0.025 0.000 2.282 138 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 138 V C 2.783 178.897 176.094 0.034 0.000 1.057 138 V CA 2.279 64.600 62.300 0.034 0.000 1.032 138 V CB -0.891 30.960 31.823 0.047 0.000 0.645 138 V HN 0.569 nan 8.190 nan 0.000 0.447 139 Q N 0.058 119.878 119.800 0.033 0.000 1.975 139 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 139 Q C 2.466 178.479 176.000 0.022 0.000 0.990 139 Q CA 1.937 57.758 55.803 0.030 0.000 0.845 139 Q CB -0.443 28.312 28.738 0.029 0.000 0.913 139 Q HN 0.625 nan 8.270 nan 0.000 0.420 140 R N -0.387 120.122 120.500 0.015 0.000 2.179 140 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 140 R C 2.385 178.690 176.300 0.009 0.000 1.119 140 R CA 2.171 58.276 56.100 0.008 0.000 0.915 140 R CB -1.243 29.057 30.300 -0.001 0.000 0.870 140 R HN 0.140 nan 8.270 nan 0.000 0.432 141 V N 1.058 120.978 119.914 0.011 0.000 2.278 141 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 141 V C 2.386 178.492 176.094 0.020 0.000 1.062 141 V CA 2.088 64.397 62.300 0.014 0.000 1.038 141 V CB -0.478 31.358 31.823 0.023 0.000 0.646 141 V HN 0.280 nan 8.190 nan 0.000 0.447 142 M N -0.218 119.399 119.600 0.028 0.000 2.067 142 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 142 M C 2.096 178.408 176.300 0.020 0.000 1.069 142 M CA 1.683 57.001 55.300 0.031 0.000 1.117 142 M CB -0.864 31.760 32.600 0.039 0.000 1.334 142 M HN 0.351 nan 8.290 nan 0.000 0.407 143 E N -1.602 118.608 120.200 0.017 0.000 2.204 143 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 143 E C 1.220 177.824 176.600 0.006 0.000 0.989 143 E CA 0.912 57.320 56.400 0.012 0.000 0.824 143 E CB -0.123 29.584 29.700 0.012 0.000 0.756 143 E HN 0.272 nan 8.360 nan 0.000 0.477 144 S N -1.058 114.645 115.700 0.005 0.000 2.906 144 S HA 0.111 4.581 4.470 -0.000 0.000 0.234 144 S C 1.026 175.623 174.600 -0.005 0.000 0.973 144 S CA 0.574 58.774 58.200 -0.001 0.000 1.036 144 S CB -0.328 62.871 63.200 -0.002 0.000 0.798 144 S HN 0.533 nan 8.310 nan 0.000 0.498 145 G N 0.533 109.330 108.800 -0.005 0.000 2.284 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 145 G C 0.410 175.295 174.900 -0.025 0.000 1.021 145 G CA -0.080 45.011 45.100 -0.014 0.000 0.619 145 G HN 1.009 nan 8.290 nan 0.000 0.510 146 A N 0.293 123.102 122.820 -0.019 0.000 2.577 146 A HA 0.480 4.800 4.320 -0.000 0.000 0.233 146 A C 1.189 178.756 177.584 -0.027 0.000 1.076 146 A CA 1.535 53.554 52.037 -0.030 0.000 0.767 146 A CB 0.125 19.130 19.000 0.008 0.000 1.017 146 A HN 0.474 nan 8.150 nan 0.000 0.511 147 K N 0.172 120.529 120.400 -0.072 0.000 2.358 147 K HA 0.300 4.620 4.320 -0.000 0.000 0.197 147 K C 0.486 177.202 176.600 0.193 0.000 1.025 147 K CA 0.715 56.990 56.287 -0.021 0.000 1.104 147 K CB 0.466 32.832 32.500 -0.224 0.000 0.855 147 K HN 0.954 nan 8.250 nan 0.000 0.531 148 G N 0.287 109.210 108.800 0.205 0.000 2.429 148 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 148 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 148 G C -1.948 173.073 174.900 0.203 0.000 1.598 148 G CA -0.421 44.835 45.100 0.260 0.000 0.863 148 G HN 0.093 nan 8.290 nan 0.000 0.614 149 A N 0.633 123.536 122.820 0.138 0.000 2.610 149 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 149 A C -0.966 176.653 177.584 0.059 0.000 1.086 149 A CA -0.568 51.536 52.037 0.112 0.000 0.677 149 A CB 2.326 21.376 19.000 0.082 0.000 1.278 149 A HN 1.375 nan 8.150 nan 0.000 0.414 150 K N 0.890 121.322 120.400 0.053 0.000 2.587 150 K HA 0.542 4.862 4.320 -0.000 0.000 0.256 150 K C -2.203 174.404 176.600 0.011 0.000 0.974 150 K CA -0.381 55.870 56.287 -0.059 0.000 0.855 150 K CB 1.873 34.226 32.500 -0.246 0.000 1.292 150 K HN 0.602 nan 8.250 nan 0.000 0.444 151 V N 5.665 125.552 119.914 -0.045 0.000 2.513 151 V HA 0.582 4.702 4.120 -0.000 0.000 0.299 151 V C -0.328 175.727 176.094 -0.065 0.000 1.035 151 V CA -0.715 61.579 62.300 -0.010 0.000 0.889 151 V CB 1.661 33.480 31.823 -0.006 0.000 0.988 151 V HN 0.654 nan 8.190 nan 0.000 0.440 152 I N 4.303 124.865 120.570 -0.014 0.000 2.466 152 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 152 I C -0.833 175.305 176.117 0.035 0.000 1.026 152 I CA -0.819 60.466 61.300 -0.025 0.000 1.078 152 I CB 2.226 40.215 38.000 -0.017 0.000 1.249 152 I HN 0.258 nan 8.210 nan 0.000 0.429 153 V N 4.900 124.842 119.914 0.047 0.000 2.459 153 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 153 V C 0.653 176.799 176.094 0.087 0.000 1.029 153 V CA -0.483 61.854 62.300 0.062 0.000 0.874 153 V CB 1.583 33.442 31.823 0.060 0.000 0.985 153 V HN 0.990 nan 8.190 nan 0.000 0.438 154 S N 4.557 120.318 115.700 0.102 0.000 2.330 154 S HA 0.292 4.762 4.470 -0.000 0.000 0.204 154 S C 0.563 175.219 174.600 0.093 0.000 1.444 154 S CA 0.473 58.739 58.200 0.111 0.000 1.682 154 S CB -0.247 63.031 63.200 0.129 0.000 0.487 154 S HN 1.326 nan 8.310 nan 0.000 0.381 155 G N -2.307 106.545 108.800 0.088 0.000 2.574 155 G HA2 0.631 4.591 3.960 -0.000 0.000 0.299 155 G HA3 0.631 4.591 3.960 -0.000 0.000 0.299 155 G C -0.472 174.462 174.900 0.056 0.000 1.298 155 G CA -0.999 44.140 45.100 0.065 0.000 0.952 155 G HN 0.619 nan 8.290 nan 0.000 0.477 156 R N -0.378 120.126 120.500 0.007 0.000 3.479 156 R HA -0.129 4.211 4.340 -0.000 0.000 0.400 156 R C 0.207 176.438 176.300 -0.115 0.000 1.063 156 R CA -0.104 55.944 56.100 -0.087 0.000 0.920 156 R CB -1.704 28.553 30.300 -0.072 0.000 1.673 156 R HN 0.615 nan 8.270 nan 0.000 0.489 157 I N 1.748 122.306 120.570 -0.020 0.000 2.978 157 I HA -0.140 4.030 4.170 -0.000 0.000 0.293 157 I C 1.538 177.633 176.117 -0.036 0.000 1.218 157 I CA 2.019 63.329 61.300 0.016 0.000 1.393 157 I CB 0.015 38.037 38.000 0.035 0.000 1.394 157 I HN 0.585 nan 8.210 nan 0.000 0.541 158 G N 4.796 113.602 108.800 0.010 0.000 2.246 158 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.273 158 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.273 158 G C 0.976 175.760 174.900 -0.193 0.000 1.055 158 G CA 0.340 45.439 45.100 -0.002 0.000 0.851 158 G HN 1.533 nan 8.290 nan 0.000 0.500 159 G N -1.232 107.136 108.800 -0.719 0.000 2.189 159 G HA2 0.090 4.050 3.960 -0.000 0.000 0.267 159 G HA3 0.090 4.050 3.960 -0.000 0.000 0.267 159 G C 1.134 175.747 174.900 -0.479 0.000 0.975 159 G CA 1.301 45.785 45.100 -1.027 0.000 0.644 159 G HN 2.431 nan 8.290 nan 0.000 0.537 160 A N 0.490 123.132 122.820 -0.297 0.000 2.550 160 A HA 0.367 4.687 4.320 -0.000 0.000 0.263 160 A C 1.226 178.717 177.584 -0.154 0.000 1.065 160 A CA 1.584 53.526 52.037 -0.159 0.000 0.786 160 A CB -0.089 18.852 19.000 -0.098 0.000 0.985 160 A HN 0.805 nan 8.150 nan 0.000 0.518 161 E N 1.362 121.496 120.200 -0.109 0.000 2.393 161 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 161 E C 0.297 176.866 176.600 -0.051 0.000 1.025 161 E CA 0.909 57.264 56.400 -0.076 0.000 0.856 161 E CB 0.117 29.790 29.700 -0.046 0.000 0.771 161 E HN 0.682 nan 8.360 nan 0.000 0.526 162 Q N 0.185 119.956 119.800 -0.049 0.000 2.339 162 Q HA 0.351 4.691 4.340 -0.000 0.000 0.268 162 Q C -1.278 174.709 176.000 -0.022 0.000 1.027 162 Q CA -0.362 55.425 55.803 -0.026 0.000 0.759 162 Q CB 1.760 30.487 28.738 -0.018 0.000 1.244 162 Q HN 0.242 nan 8.270 nan 0.000 0.464 163 A N 4.437 127.251 122.820 -0.009 0.000 2.584 163 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 163 A C 0.131 177.726 177.584 0.017 0.000 1.043 163 A CA 0.730 52.772 52.037 0.008 0.000 0.756 163 A CB 0.271 19.285 19.000 0.022 0.000 0.963 163 A HN 0.774 nan 8.150 nan 0.000 0.511 164 R N 0.611 121.128 120.500 0.027 0.000 3.212 164 R HA 0.823 5.163 4.340 -0.000 0.000 0.240 164 R C -1.258 175.081 176.300 0.064 0.000 1.470 164 R CA -0.849 55.275 56.100 0.040 0.000 1.041 164 R CB 1.365 31.684 30.300 0.033 0.000 1.494 164 R HN 0.553 nan 8.270 nan 0.000 0.502 165 T N 1.154 115.758 114.554 0.084 0.000 3.483 165 T HA 0.166 4.516 4.350 -0.000 0.000 0.329 165 T C -1.555 173.238 174.700 0.155 0.000 1.014 165 T CA -0.619 61.551 62.100 0.116 0.000 1.056 165 T CB 1.891 70.839 68.868 0.134 0.000 1.090 165 T HN 0.294 nan 8.240 nan 0.000 0.460 166 E N 1.572 121.858 120.200 0.142 0.000 2.227 166 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 166 E C -0.493 176.230 176.600 0.206 0.000 1.015 166 E CA -0.478 56.024 56.400 0.170 0.000 0.823 166 E CB 0.822 30.593 29.700 0.118 0.000 1.081 166 E HN 0.546 nan 8.360 nan 0.000 0.396 167 W N 2.993 124.311 121.300 0.030 0.000 2.272 167 W HA 0.530 5.190 4.660 -0.000 0.000 0.587 167 W C -0.098 176.440 176.519 0.032 0.000 1.639 167 W CA 1.120 58.481 57.345 0.027 0.000 1.012 167 W CB -0.267 29.201 29.460 0.013 0.000 2.928 167 W HN 0.588 nan 8.180 nan 0.000 0.678 168 A N 0.013 123.068 122.820 0.391 0.000 2.433 168 A HA 0.398 4.718 4.320 -0.000 0.000 0.685 168 A C -0.660 176.971 177.584 0.079 0.000 0.140 168 A CA -0.224 51.939 52.037 0.209 0.000 0.034 168 A CB -1.757 17.308 19.000 0.108 0.000 3.970 168 A HN 1.654 nan 8.150 nan 0.000 0.547 169 A N 2.865 125.787 122.820 0.170 0.000 2.604 169 A HA 0.881 5.201 4.320 -0.000 0.000 0.295 169 A C -0.683 176.977 177.584 0.126 0.000 1.067 169 A CA -0.040 52.046 52.037 0.082 0.000 0.683 169 A CB 1.315 20.318 19.000 0.005 0.000 1.281 169 A HN 1.422 nan 8.150 nan 0.000 0.407 170 Q N -0.026 119.829 119.800 0.091 0.000 2.462 170 Q HA 0.594 4.934 4.340 -0.000 0.000 0.285 170 Q C 0.200 176.259 176.000 0.098 0.000 1.035 170 Q CA -0.236 55.622 55.803 0.093 0.000 0.799 170 Q CB 2.403 31.189 28.738 0.079 0.000 1.452 170 Q HN 2.497 nan 8.270 nan 0.000 0.404 171 G N 1.344 110.202 108.800 0.097 0.000 2.749 171 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 171 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 171 G C -0.765 174.208 174.900 0.122 0.000 1.364 171 G CA -0.554 44.618 45.100 0.120 0.000 0.888 171 G HN 0.536 nan 8.290 nan 0.000 0.566 172 R N -1.001 119.601 120.500 0.170 0.000 2.438 172 R HA 0.438 4.778 4.340 -0.000 0.000 0.287 172 R C -0.103 176.158 176.300 -0.065 0.000 1.077 172 R CA -0.028 56.097 56.100 0.042 0.000 1.034 172 R CB 1.143 31.461 30.300 0.029 0.000 0.993 172 R HN 0.538 nan 8.270 nan 0.000 0.459 173 V N 3.383 123.171 119.914 -0.211 0.000 2.886 173 V HA 0.099 4.219 4.120 -0.000 0.000 0.368 173 V C -2.076 173.863 176.094 -0.260 0.000 1.313 173 V CA -1.025 61.142 62.300 -0.222 0.000 1.491 173 V CB 1.003 32.778 31.823 -0.080 0.000 1.345 173 V HN 0.776 nan 8.190 nan 0.000 0.646 174 P HA 0.080 nan 4.420 nan 0.000 0.254 174 P C 1.091 178.333 177.300 -0.096 0.000 1.467 174 P CA 0.296 63.267 63.100 -0.216 0.000 1.281 174 P CB 0.574 32.106 31.700 -0.279 0.000 1.754 175 L N 0.846 122.044 121.223 -0.041 0.000 2.450 175 L HA -0.173 4.167 4.340 -0.000 0.000 0.224 175 L C 2.015 178.898 176.870 0.022 0.000 1.149 175 L CA 1.350 56.189 54.840 -0.002 0.000 0.816 175 L CB -0.808 41.211 42.059 -0.066 0.000 0.932 175 L HN 0.387 nan 8.230 nan 0.000 0.449 176 H N -0.960 118.106 119.070 -0.006 0.000 2.329 176 H HA -0.029 4.527 4.556 -0.000 0.000 0.306 176 H C 1.046 176.446 175.328 0.119 0.000 1.062 176 H CA 0.730 56.802 56.048 0.040 0.000 1.364 176 H CB 0.082 29.840 29.762 -0.007 0.000 1.409 176 H HN -0.017 nan 8.280 nan 0.000 0.519 177 T N 1.937 116.596 114.554 0.175 0.000 2.708 177 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 177 T C 0.038 174.804 174.700 0.109 0.000 0.985 177 T CA -0.323 61.844 62.100 0.112 0.000 1.229 177 T CB -0.727 68.164 68.868 0.038 0.000 0.934 177 T HN 0.114 nan 8.240 nan 0.000 0.522 178 L N 7.357 128.642 121.223 0.103 0.000 2.400 178 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 178 L C 1.236 178.079 176.870 -0.045 0.000 1.309 178 L CA 0.783 55.602 54.840 -0.036 0.000 1.186 178 L CB -0.928 41.061 42.059 -0.116 0.000 1.375 178 L HN 0.818 nan 8.230 nan 0.000 0.433 179 R N 2.062 122.563 120.500 0.002 0.000 2.551 179 R HA 0.021 4.361 4.340 -0.000 0.000 0.038 179 R C 0.305 176.674 176.300 0.115 0.000 0.500 179 R CA 0.724 56.844 56.100 0.033 0.000 0.753 179 R CB -0.976 29.347 30.300 0.037 0.000 0.841 179 R HN 0.446 nan 8.270 nan 0.000 0.586 180 A N 1.219 124.130 122.820 0.153 0.000 2.208 180 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 180 A C 0.866 178.677 177.584 0.377 0.000 1.161 180 A CA 0.762 53.009 52.037 0.349 0.000 0.782 180 A CB -0.224 18.872 19.000 0.159 0.000 0.816 180 A HN 0.527 nan 8.150 nan 0.000 0.477 181 N N 0.011 118.823 118.700 0.188 0.000 2.669 181 N HA -0.165 4.575 4.740 -0.000 0.000 0.266 181 N C -0.757 174.869 175.510 0.194 0.000 1.024 181 N CA 0.638 53.767 53.050 0.132 0.000 0.766 181 N CB -1.387 37.146 38.487 0.076 0.000 0.898 181 N HN 0.533 nan 8.380 nan 0.000 0.548 182 I N 1.275 121.974 120.570 0.214 0.000 2.287 182 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 182 I C 0.614 176.836 176.117 0.175 0.000 1.069 182 I CA -0.776 60.676 61.300 0.254 0.000 1.237 182 I CB 0.545 38.710 38.000 0.274 0.000 1.418 182 I HN 0.165 nan 8.210 nan 0.000 0.481 183 D N 6.154 126.633 120.400 0.132 0.000 2.425 183 D HA -0.042 4.598 4.640 -0.000 0.000 0.247 183 D C -0.989 175.352 176.300 0.068 0.000 1.147 183 D CA 0.544 54.592 54.000 0.081 0.000 0.879 183 D CB 0.532 41.353 40.800 0.035 0.000 1.179 183 D HN 0.329 nan 8.370 nan 0.000 0.456 184 Y N 2.073 122.304 120.300 -0.116 0.000 2.429 184 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 184 Y C -0.347 175.435 175.900 -0.196 0.000 1.004 184 Y CA -0.675 57.242 58.100 -0.305 0.000 1.075 184 Y CB 1.955 40.141 38.460 -0.457 0.000 1.214 184 Y HN 0.365 nan 8.280 nan 0.000 0.455 185 G N 5.268 113.440 108.800 -1.047 0.000 2.740 185 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 185 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 185 G C -2.418 172.008 174.900 -0.790 0.000 1.439 185 G CA -0.600 44.066 45.100 -0.723 0.000 1.066 185 G HN 0.619 nan 8.290 nan 0.000 0.527 186 F N 1.972 121.540 119.950 -0.636 0.000 2.518 186 F HA 0.879 5.406 4.527 -0.000 0.000 0.338 186 F C 0.008 175.693 175.800 -0.190 0.000 1.065 186 F CA -0.678 57.106 58.000 -0.360 0.000 1.012 186 F CB 2.278 41.188 39.000 -0.151 0.000 1.297 186 F HN 0.910 nan 8.300 nan 0.000 0.489 187 A N 4.008 125.932 122.820 -1.494 0.000 2.549 187 A HA 0.450 4.770 4.320 -0.000 0.000 0.306 187 A C -1.629 175.262 177.584 -1.154 0.000 1.053 187 A CA -0.672 50.790 52.037 -0.959 0.000 0.892 187 A CB 0.307 19.024 19.000 -0.471 0.000 1.329 187 A HN 0.802 nan 8.150 nan 0.000 0.388 188 L N 1.191 121.996 121.223 -0.697 0.000 2.469 188 L HA 0.704 5.044 4.340 -0.000 0.000 0.172 188 L C 1.014 177.743 176.870 -0.235 0.000 1.042 188 L CA 1.373 56.007 54.840 -0.342 0.000 0.992 188 L CB 0.872 42.871 42.059 -0.100 0.000 1.556 188 L HN 1.694 nan 8.230 nan 0.000 0.497 189 A N 0.568 123.318 122.820 -0.116 0.000 2.249 189 A HA 0.234 4.554 4.320 -0.000 0.000 0.238 189 A C -0.121 177.424 177.584 -0.065 0.000 1.638 189 A CA -0.594 51.390 52.037 -0.089 0.000 1.716 189 A CB -0.232 18.727 19.000 -0.069 0.000 0.959 189 A HN 0.639 nan 8.150 nan 0.000 0.901 190 R N 0.415 120.874 120.500 -0.069 0.000 2.638 190 R HA 0.383 4.723 4.340 -0.000 0.000 0.268 190 R C -0.024 176.200 176.300 -0.125 0.000 1.006 190 R CA 1.014 57.072 56.100 -0.070 0.000 1.088 190 R CB 0.315 30.579 30.300 -0.061 0.000 0.950 190 R HN 0.457 nan 8.270 nan 0.000 0.419 191 T N -0.309 114.134 114.554 -0.185 0.000 2.816 191 T HA 0.051 4.401 4.350 -0.000 0.000 0.299 191 T C 0.948 175.443 174.700 -0.342 0.000 1.230 191 T CA -0.630 61.243 62.100 -0.378 0.000 1.007 191 T CB 1.790 70.170 68.868 -0.813 0.000 1.289 191 T HN 0.631 nan 8.240 nan 0.000 0.508 192 T N 0.283 114.606 114.554 -0.384 0.000 2.929 192 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 192 T C 1.115 175.766 174.700 -0.082 0.000 1.085 192 T CA 1.668 63.663 62.100 -0.175 0.000 1.125 192 T CB -0.385 68.424 68.868 -0.097 0.000 0.874 192 T HN 0.644 nan 8.240 nan 0.000 0.494 193 Y N -0.841 119.470 120.300 0.019 0.000 2.612 193 Y HA 0.636 5.186 4.550 -0.000 0.000 0.250 193 Y C 0.629 176.541 175.900 0.020 0.000 1.175 193 Y CA -1.008 57.103 58.100 0.019 0.000 1.205 193 Y CB -0.307 38.164 38.460 0.020 0.000 1.201 193 Y HN 0.221 nan 8.280 nan 0.000 0.532 194 G N -0.173 108.682 108.800 0.093 0.000 2.497 194 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 194 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 194 G C -0.953 174.005 174.900 0.097 0.000 1.288 194 G CA -0.764 44.403 45.100 0.112 0.000 0.899 194 G HN 0.254 nan 8.290 nan 0.000 0.608 195 V N 0.211 120.173 119.914 0.081 0.000 3.367 195 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 195 V C 0.975 177.139 176.094 0.117 0.000 1.131 195 V CA 0.633 62.979 62.300 0.076 0.000 1.233 195 V CB 0.733 32.607 31.823 0.084 0.000 1.021 195 V HN 0.836 nan 8.190 nan 0.000 0.497 196 L N 2.084 123.364 121.223 0.095 0.000 2.737 196 L HA 0.458 4.798 4.340 -0.000 0.000 0.261 196 L C 0.218 177.128 176.870 0.066 0.000 0.949 196 L CA -0.399 54.503 54.840 0.104 0.000 0.952 196 L CB 1.521 43.649 42.059 0.116 0.000 1.337 196 L HN 0.782 nan 8.230 nan 0.000 0.430 197 G N 1.764 110.646 108.800 0.137 0.000 2.539 197 G HA2 0.543 4.503 3.960 -0.000 0.000 0.258 197 G HA3 0.543 4.503 3.960 -0.000 0.000 0.258 197 G C -0.560 174.349 174.900 0.014 0.000 1.202 197 G CA -0.263 44.943 45.100 0.177 0.000 0.851 197 G HN 0.278 nan 8.290 nan 0.000 0.556 198 V N 1.671 121.455 119.914 -0.217 0.000 2.509 198 V HA 0.314 4.434 4.120 -0.000 0.000 0.289 198 V C -0.203 175.811 176.094 -0.133 0.000 1.026 198 V CA -0.872 61.331 62.300 -0.163 0.000 0.872 198 V CB 1.291 32.975 31.823 -0.231 0.000 1.017 198 V HN 0.727 nan 8.190 nan 0.000 0.436 199 K N 2.926 123.347 120.400 0.035 0.000 2.123 199 K HA 0.907 5.227 4.320 -0.000 0.000 0.259 199 K C -0.326 176.250 176.600 -0.041 0.000 0.960 199 K CA -0.502 55.797 56.287 0.020 0.000 0.872 199 K CB 2.480 35.144 32.500 0.273 0.000 1.079 199 K HN 0.777 nan 8.250 nan 0.000 0.440 200 A N 2.716 125.394 122.820 -0.236 0.000 2.381 200 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 200 A C -1.834 175.643 177.584 -0.178 0.000 1.049 200 A CA -0.668 51.303 52.037 -0.110 0.000 0.715 200 A CB 0.606 19.522 19.000 -0.141 0.000 1.222 200 A HN 0.609 nan 8.150 nan 0.000 0.428 201 Y N 1.603 121.894 120.300 -0.014 0.000 2.350 201 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 201 Y C -0.082 175.850 175.900 0.052 0.000 0.961 201 Y CA -0.809 57.323 58.100 0.053 0.000 1.100 201 Y CB 1.812 40.305 38.460 0.054 0.000 1.179 201 Y HN 0.523 nan 8.280 nan 0.000 0.454 202 I N 4.484 125.173 120.570 0.198 0.000 2.410 202 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 202 I C -1.057 175.203 176.117 0.239 0.000 1.009 202 I CA -0.789 60.611 61.300 0.166 0.000 1.111 202 I CB 1.321 39.368 38.000 0.078 0.000 1.262 202 I HN 0.449 nan 8.210 nan 0.000 0.443 203 F N 9.245 129.239 119.950 0.073 0.000 2.406 203 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 203 F C -0.292 175.535 175.800 0.045 0.000 1.161 203 F CA -1.451 56.588 58.000 0.065 0.000 1.185 203 F CB 0.289 39.326 39.000 0.061 0.000 1.421 203 F HN 0.268 nan 8.300 nan 0.000 0.576 204 L N 4.290 125.406 121.223 -0.177 0.000 2.475 204 L HA 0.835 5.175 4.340 -0.000 0.000 0.253 204 L C 0.243 176.895 176.870 -0.365 0.000 1.137 204 L CA -0.561 54.115 54.840 -0.274 0.000 1.058 204 L CB 0.179 42.178 42.059 -0.099 0.000 1.382 204 L HN 0.759 nan 8.230 nan 0.000 0.416 205 G N 0.205 108.585 108.800 -0.701 0.000 2.721 205 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 205 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 205 G C -0.721 174.040 174.900 -0.233 0.000 1.236 205 G CA -0.111 44.725 45.100 -0.441 0.000 0.786 205 G HN 0.785 nan 8.290 nan 0.000 0.616 206 E N -0.525 119.647 120.200 -0.047 0.000 3.032 206 E HA 0.763 5.113 4.350 -0.000 0.000 0.229 206 E C 1.333 177.977 176.600 0.073 0.000 0.857 206 E CA -0.021 56.468 56.400 0.148 0.000 1.257 206 E CB 1.206 31.053 29.700 0.244 0.000 1.676 206 E HN 1.687 nan 8.360 nan 0.000 0.480 207 V N 0.000 119.961 119.914 0.079 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.328 62.300 0.047 0.000 1.235 207 V CB 0.000 31.843 31.823 0.034 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556