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 3gpt_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 T N 3.267 117.813 114.554 -0.015 0.000 2.949 2 T HA 0.719 5.069 4.350 -0.000 0.000 0.300 2 T C -0.454 174.251 174.700 0.009 0.000 0.988 2 T CA -0.692 61.404 62.100 -0.007 0.000 0.993 2 T CB 0.391 69.249 68.868 -0.017 0.000 0.984 2 T HN 0.710 nan 8.240 nan 0.000 0.442 3 I N 0.872 121.456 120.570 0.023 0.000 2.647 3 I HA 0.953 5.123 4.170 -0.000 0.000 0.295 3 I C -0.646 175.503 176.117 0.054 0.000 1.078 3 I CA -1.456 59.869 61.300 0.041 0.000 1.048 3 I CB 2.146 40.177 38.000 0.052 0.000 1.239 3 I HN 0.473 nan 8.210 nan 0.000 0.421 4 V N 1.275 121.229 119.914 0.066 0.000 3.159 4 V HA 1.052 5.172 4.120 -0.000 0.000 0.308 4 V C -0.384 175.765 176.094 0.093 0.000 1.190 4 V CA -0.299 62.051 62.300 0.083 0.000 1.037 4 V CB 1.553 33.434 31.823 0.097 0.000 1.060 4 V HN 1.164 nan 8.190 nan 0.000 0.437 5 G N 0.353 109.216 108.800 0.105 0.000 2.662 5 G HA2 0.692 4.652 3.960 -0.000 0.000 0.302 5 G HA3 0.692 4.652 3.960 -0.000 0.000 0.302 5 G C -1.676 173.314 174.900 0.150 0.000 1.389 5 G CA -0.736 44.428 45.100 0.107 0.000 0.998 5 G HN 1.285 nan 8.290 nan 0.000 0.502 6 V N 2.466 122.491 119.914 0.184 0.000 2.612 6 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 6 V C -0.406 175.866 176.094 0.297 0.000 1.059 6 V CA -1.188 61.282 62.300 0.283 0.000 0.886 6 V CB 1.941 33.952 31.823 0.314 0.000 1.007 6 V HN 0.688 nan 8.190 nan 0.000 0.426 7 K N 4.168 124.766 120.400 0.329 0.000 2.218 7 K HA 0.620 4.940 4.320 -0.000 0.000 0.276 7 K C -0.670 176.130 176.600 0.334 0.000 1.022 7 K CA -0.069 56.361 56.287 0.237 0.000 0.946 7 K CB 1.559 34.222 32.500 0.273 0.000 1.000 7 K HN 0.622 nan 8.250 nan 0.000 0.468 8 F N -0.887 119.141 119.950 0.131 0.000 2.654 8 F HA 0.292 4.819 4.527 -0.000 0.000 0.334 8 F C 0.304 176.128 175.800 0.040 0.000 1.078 8 F CA -1.663 56.378 58.000 0.069 0.000 0.986 8 F CB -0.093 38.924 39.000 0.029 0.000 1.362 8 F HN 0.449 nan 8.300 nan 0.000 0.498 9 N N -0.458 118.407 118.700 0.274 0.000 2.830 9 N HA -0.005 4.735 4.740 -0.000 0.000 0.322 9 N C -2.535 172.976 175.510 0.000 0.000 1.189 9 N CA -0.769 52.350 53.050 0.115 0.000 1.153 9 N CB -1.432 37.134 38.487 0.132 0.000 1.396 9 N HN 0.405 nan 8.380 nan 0.000 0.552 10 P HA 0.040 nan 4.420 nan 0.000 0.218 10 P C 0.540 177.893 177.300 0.089 0.000 1.473 10 P CA 0.347 63.495 63.100 0.079 0.000 0.957 10 P CB -0.224 31.517 31.700 0.067 0.000 1.772 11 G N -0.886 107.182 108.800 -1.219 0.000 3.257 11 G HA2 0.638 4.598 3.960 -0.000 0.000 0.205 11 G HA3 0.638 4.598 3.960 -0.000 0.000 0.205 11 G C -1.277 172.957 174.900 -1.111 0.000 1.234 11 G CA -0.444 43.986 45.100 -1.116 0.000 0.918 11 G HN 0.198 nan 8.290 nan 0.000 0.602 12 V N -1.269 118.333 119.914 -0.520 0.000 2.969 12 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 12 V C -1.494 174.701 176.094 0.168 0.000 1.192 12 V CA -0.655 61.585 62.300 -0.101 0.000 0.962 12 V CB 1.785 33.560 31.823 -0.081 0.000 1.045 12 V HN 1.095 nan 8.190 nan 0.000 0.428 13 V N 7.474 127.524 119.914 0.226 0.000 2.735 13 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 13 V C -0.719 175.437 176.094 0.103 0.000 1.061 13 V CA -0.345 62.050 62.300 0.157 0.000 0.913 13 V CB 1.853 33.763 31.823 0.146 0.000 1.005 13 V HN 1.047 nan 8.190 nan 0.000 0.428 14 I N 3.946 124.553 120.570 0.062 0.000 2.730 14 I HA 1.038 5.208 4.170 -0.000 0.000 0.298 14 I C -0.497 175.646 176.117 0.043 0.000 1.089 14 I CA -0.714 60.629 61.300 0.072 0.000 1.041 14 I CB 2.024 40.085 38.000 0.102 0.000 1.235 14 I HN 0.847 nan 8.210 nan 0.000 0.423 15 A N 3.532 126.382 122.820 0.050 0.000 2.569 15 A HA 1.043 5.363 4.320 -0.000 0.000 0.290 15 A C -1.104 176.506 177.584 0.043 0.000 1.136 15 A CA -0.289 51.767 52.037 0.033 0.000 0.710 15 A CB 1.808 20.819 19.000 0.019 0.000 1.303 15 A HN 1.656 nan 8.150 nan 0.000 0.413 16 A N 0.394 123.234 122.820 0.033 0.000 2.608 16 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 16 A C -1.099 176.487 177.584 0.004 0.000 1.066 16 A CA -0.080 51.971 52.037 0.023 0.000 0.676 16 A CB 0.834 19.852 19.000 0.030 0.000 1.277 16 A HN 1.146 nan 8.150 nan 0.000 0.413 17 D N -0.471 119.920 120.400 -0.015 0.000 2.478 17 D HA 0.393 5.033 4.640 -0.000 0.000 0.269 17 D C 0.586 176.872 176.300 -0.023 0.000 1.232 17 D CA 0.559 54.533 54.000 -0.042 0.000 1.059 17 D CB 1.012 41.769 40.800 -0.072 0.000 1.104 17 D HN 0.740 nan 8.370 nan 0.000 0.566 18 T N -3.643 110.892 114.554 -0.033 0.000 3.252 18 T HA 0.183 4.532 4.350 -0.000 0.000 0.286 18 T C 0.561 175.255 174.700 -0.011 0.000 1.013 18 T CA -0.723 61.370 62.100 -0.012 0.000 0.914 18 T CB -0.013 68.851 68.868 -0.007 0.000 1.131 18 T HN 0.445 nan 8.240 nan 0.000 0.529 19 R N 1.034 121.522 120.500 -0.020 0.000 2.349 19 R HA 0.616 4.956 4.340 -0.000 0.000 0.299 19 R C -0.947 175.353 176.300 -0.000 0.000 1.027 19 R CA -0.279 55.813 56.100 -0.013 0.000 0.958 19 R CB 0.953 31.238 30.300 -0.025 0.000 1.047 19 R HN 0.179 nan 8.270 nan 0.000 0.468 20 S N 2.230 117.934 115.700 0.007 0.000 2.561 20 S HA 0.422 4.892 4.470 -0.000 0.000 0.303 20 S C -1.058 173.548 174.600 0.011 0.000 1.110 20 S CA -0.551 57.657 58.200 0.014 0.000 1.034 20 S CB 1.320 64.533 63.200 0.021 0.000 1.010 20 S HN 0.721 nan 8.310 nan 0.000 0.482 21 T N 2.170 116.730 114.554 0.010 0.000 2.893 21 T HA 0.596 4.946 4.350 -0.000 0.000 0.291 21 T C -1.180 173.526 174.700 0.010 0.000 1.028 21 T CA -0.886 61.219 62.100 0.008 0.000 0.995 21 T CB 1.515 70.386 68.868 0.005 0.000 1.051 21 T HN 0.579 nan 8.240 nan 0.000 0.470 22 Q N 2.026 121.832 119.800 0.009 0.000 2.456 22 Q HA 0.528 4.868 4.340 -0.000 0.000 0.252 22 Q C 0.879 176.884 176.000 0.008 0.000 1.042 22 Q CA -0.678 55.130 55.803 0.009 0.000 0.766 22 Q CB 1.260 30.003 28.738 0.009 0.000 1.196 22 Q HN 1.319 nan 8.270 nan 0.000 0.504 23 G N 3.973 112.777 108.800 0.007 0.000 2.550 23 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.277 23 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.277 23 G C -1.700 173.204 174.900 0.006 0.000 1.190 23 G CA -0.027 45.077 45.100 0.007 0.000 0.971 23 G HN 0.567 nan 8.290 nan 0.000 0.559 24 P HA 0.333 nan 4.420 nan 0.000 0.255 24 P C 0.261 177.566 177.300 0.008 0.000 1.248 24 P CA 0.277 63.382 63.100 0.007 0.000 0.807 24 P CB 0.163 31.867 31.700 0.008 0.000 1.150 25 I N 0.271 120.846 120.570 0.007 0.000 2.385 25 I HA 0.075 4.245 4.170 -0.000 0.000 0.294 25 I C 0.365 176.486 176.117 0.008 0.000 0.988 25 I CA -0.844 60.461 61.300 0.008 0.000 1.265 25 I CB 1.910 39.914 38.000 0.007 0.000 1.388 25 I HN -0.339 nan 8.210 nan 0.000 0.480 26 V N 7.089 127.008 119.914 0.008 0.000 2.356 26 V HA 0.194 4.314 4.120 -0.000 0.000 0.258 26 V C 1.209 177.309 176.094 0.010 0.000 1.065 26 V CA 0.109 62.414 62.300 0.008 0.000 0.935 26 V CB 0.248 32.076 31.823 0.008 0.000 1.061 26 V HN 0.998 nan 8.190 nan 0.000 0.484 27 A N 3.706 126.532 122.820 0.011 0.000 1.968 27 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 27 A C 0.967 178.560 177.584 0.014 0.000 1.169 27 A CA 1.111 53.155 52.037 0.012 0.000 0.638 27 A CB 0.003 19.010 19.000 0.013 0.000 0.812 27 A HN 0.707 nan 8.150 nan 0.000 0.446 28 D N -1.811 118.598 120.400 0.014 0.000 2.855 28 D HA 0.347 4.987 4.640 -0.000 0.000 0.241 28 D C 0.055 176.362 176.300 0.012 0.000 1.277 28 D CA -0.416 53.594 54.000 0.016 0.000 0.918 28 D CB 1.263 42.076 40.800 0.022 0.000 1.462 28 D HN 0.047 nan 8.370 nan 0.000 0.559 29 K N 1.740 122.147 120.400 0.011 0.000 2.426 29 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 29 K C 0.569 177.171 176.600 0.004 0.000 1.028 29 K CA 0.172 56.463 56.287 0.006 0.000 1.047 29 K CB 0.363 32.868 32.500 0.008 0.000 0.821 29 K HN 0.277 nan 8.250 nan 0.000 0.513 30 N N 1.096 119.803 118.700 0.012 0.000 2.651 30 N HA 0.059 4.799 4.740 -0.000 0.000 0.277 30 N C -0.595 174.930 175.510 0.026 0.000 1.787 30 N CA -0.457 52.601 53.050 0.014 0.000 0.818 30 N CB 0.446 38.942 38.487 0.015 0.000 1.316 30 N HN 0.151 nan 8.380 nan 0.000 0.503 31 C N -0.109 119.207 119.300 0.026 0.000 2.553 31 C HA 0.853 5.313 4.460 -0.000 0.000 0.345 31 C C 0.924 175.940 174.990 0.043 0.000 1.369 31 C CA -0.550 58.491 59.018 0.038 0.000 2.447 31 C CB 0.270 28.032 27.740 0.038 0.000 2.358 31 C HN 0.448 nan 8.230 nan 0.000 0.676 32 A N 1.065 123.916 122.820 0.051 0.000 2.285 32 A HA 0.570 4.890 4.320 -0.000 0.000 0.310 32 A C 0.474 178.027 177.584 -0.051 0.000 1.266 32 A CA -0.638 51.428 52.037 0.047 0.000 0.832 32 A CB 0.318 19.381 19.000 0.106 0.000 1.163 32 A HN 0.940 nan 8.150 nan 0.000 0.499 33 K N 1.491 121.847 120.400 -0.073 0.000 2.374 33 K HA 0.175 4.495 4.320 -0.000 0.000 0.196 33 K C -0.573 175.809 176.600 -0.363 0.000 1.023 33 K CA 0.031 56.216 56.287 -0.169 0.000 1.103 33 K CB 0.105 32.592 32.500 -0.023 0.000 0.848 33 K HN 0.439 nan 8.250 nan 0.000 0.528 34 L N 2.286 123.352 121.223 -0.261 0.000 2.265 34 L HA 0.208 4.548 4.340 -0.000 0.000 0.289 34 L C -0.304 176.419 176.870 -0.244 0.000 1.033 34 L CA -0.256 54.522 54.840 -0.104 0.000 0.814 34 L CB 0.452 42.639 42.059 0.213 0.000 1.203 34 L HN 0.121 nan 8.230 nan 0.000 0.423 35 H N 3.128 122.252 119.070 0.089 0.000 2.569 35 H HA 0.438 4.994 4.556 -0.000 0.000 0.357 35 H C -0.455 174.658 175.328 -0.358 0.000 1.153 35 H CA -0.793 55.188 56.048 -0.112 0.000 1.193 35 H CB 2.114 31.818 29.762 -0.095 0.000 1.602 35 H HN 0.417 nan 8.280 nan 0.000 0.523 36 R N 2.345 122.458 120.500 -0.645 0.000 2.229 36 R HA 0.257 4.596 4.340 -0.000 0.000 0.328 36 R C 0.194 176.146 176.300 -0.579 0.000 1.009 36 R CA -0.272 55.101 56.100 -1.212 0.000 0.864 36 R CB 0.450 29.807 30.300 -1.572 0.000 1.085 36 R HN 0.597 nan 8.270 nan 0.000 0.453 37 I N 1.683 121.985 120.570 -0.445 0.000 2.429 37 I HA -0.039 4.131 4.170 -0.000 0.000 0.247 37 I C 0.528 176.513 176.117 -0.220 0.000 1.099 37 I CA 0.682 61.837 61.300 -0.241 0.000 1.422 37 I CB 0.298 38.217 38.000 -0.136 0.000 1.112 37 I HN 0.689 nan 8.210 nan 0.000 0.430 38 S N -1.634 113.926 115.700 -0.233 0.000 2.685 38 S HA 0.442 4.912 4.470 -0.000 0.000 0.282 38 S C -2.286 172.233 174.600 -0.134 0.000 1.159 38 S CA -1.181 56.937 58.200 -0.136 0.000 0.833 38 S CB 1.263 64.437 63.200 -0.043 0.000 1.151 38 S HN -0.281 nan 8.310 nan 0.000 0.485 39 P HA -0.085 nan 4.420 nan 0.000 0.216 39 P C 0.407 177.886 177.300 0.298 0.000 1.154 39 P CA 1.611 64.781 63.100 0.116 0.000 0.865 39 P CB 0.008 31.772 31.700 0.107 0.000 0.789 40 K N -1.540 118.995 120.400 0.223 0.000 2.478 40 K HA 0.283 4.603 4.320 -0.000 0.000 0.205 40 K C -0.001 176.787 176.600 0.314 0.000 1.033 40 K CA -0.067 56.401 56.287 0.301 0.000 1.091 40 K CB 0.557 33.169 32.500 0.188 0.000 0.844 40 K HN 0.170 nan 8.250 nan 0.000 0.507 41 I N 1.055 121.770 120.570 0.243 0.000 2.448 41 I HA 0.305 4.475 4.170 -0.000 0.000 0.281 41 I C -1.173 175.003 176.117 0.099 0.000 1.027 41 I CA -0.813 60.600 61.300 0.188 0.000 1.111 41 I CB 0.827 38.872 38.000 0.075 0.000 1.236 41 I HN -0.044 nan 8.210 nan 0.000 0.452 42 W N 5.312 126.637 121.300 0.043 0.000 2.719 42 W HA 0.639 5.299 4.660 -0.000 0.000 0.352 42 W C -0.380 176.173 176.519 0.056 0.000 1.085 42 W CA -0.626 56.738 57.345 0.032 0.000 1.187 42 W CB 1.543 31.012 29.460 0.015 0.000 1.417 42 W HN 0.306 nan 8.180 nan 0.000 0.557 43 C N 2.249 121.700 119.300 0.252 0.000 2.547 43 C HA 0.888 5.348 4.460 -0.000 0.000 0.313 43 C C -0.218 174.904 174.990 0.219 0.000 1.191 43 C CA -0.491 58.652 59.018 0.209 0.000 1.474 43 C CB -0.229 27.605 27.740 0.157 0.000 2.081 43 C HN 0.690 nan 8.230 nan 0.000 0.476 44 A N 3.459 126.387 122.820 0.180 0.000 2.288 44 A HA 0.830 5.150 4.320 -0.000 0.000 0.320 44 A C 0.051 177.731 177.584 0.161 0.000 1.217 44 A CA -0.071 52.047 52.037 0.135 0.000 0.840 44 A CB 0.718 19.784 19.000 0.110 0.000 1.179 44 A HN 1.350 nan 8.150 nan 0.000 0.504 45 G N 0.389 109.296 108.800 0.178 0.000 2.495 45 G HA2 0.742 4.702 3.960 -0.000 0.000 0.318 45 G HA3 0.742 4.702 3.960 -0.000 0.000 0.318 45 G C -0.507 174.482 174.900 0.148 0.000 1.257 45 G CA 0.133 45.351 45.100 0.197 0.000 0.962 45 G HN 1.430 nan 8.290 nan 0.000 0.483 46 A N 0.385 123.290 122.820 0.142 0.000 2.423 46 A HA 1.055 5.375 4.320 -0.000 0.000 0.304 46 A C 0.615 178.309 177.584 0.182 0.000 1.104 46 A CA 0.355 52.459 52.037 0.111 0.000 0.757 46 A CB 1.461 20.489 19.000 0.048 0.000 1.313 46 A HN 2.587 nan 8.150 nan 0.000 0.423 47 G N -0.504 108.368 108.800 0.120 0.000 2.594 47 G HA2 0.053 4.013 3.960 -0.000 0.000 0.217 47 G HA3 0.053 4.013 3.960 -0.000 0.000 0.217 47 G C -0.055 174.913 174.900 0.114 0.000 1.163 47 G CA -0.053 45.156 45.100 0.181 0.000 1.074 47 G HN 1.459 nan 8.290 nan 0.000 0.589 48 T N 2.259 116.880 114.554 0.111 0.000 2.727 48 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 48 T C 1.655 176.380 174.700 0.042 0.000 0.915 48 T CA 1.009 63.143 62.100 0.057 0.000 1.066 48 T CB 1.145 70.034 68.868 0.034 0.000 0.891 48 T HN 1.559 nan 8.240 nan 0.000 0.516 49 A N 4.117 126.963 122.820 0.044 0.000 1.884 49 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 49 A C 2.565 180.159 177.584 0.017 0.000 1.197 49 A CA 2.038 54.103 52.037 0.048 0.000 0.637 49 A CB -1.109 17.921 19.000 0.050 0.000 0.827 49 A HN 0.909 nan 8.150 nan 0.000 0.450 50 A N -0.508 122.312 122.820 0.000 0.000 1.940 50 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 50 A C 1.782 179.334 177.584 -0.053 0.000 1.176 50 A CA 2.041 54.063 52.037 -0.024 0.000 0.631 50 A CB -0.575 18.411 19.000 -0.023 0.000 0.814 50 A HN 0.512 nan 8.150 nan 0.000 0.446 51 D N -0.516 119.855 120.400 -0.049 0.000 2.103 51 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 51 D C 2.433 178.677 176.300 -0.094 0.000 0.978 51 D CA 2.184 56.139 54.000 -0.074 0.000 0.829 51 D CB -0.778 39.982 40.800 -0.068 0.000 0.981 51 D HN 0.611 nan 8.370 nan 0.000 0.464 52 T N -0.651 113.861 114.554 -0.069 0.000 2.720 52 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 52 T C 1.900 176.413 174.700 -0.312 0.000 1.037 52 T CA 1.617 63.654 62.100 -0.105 0.000 1.144 52 T CB -0.219 68.669 68.868 0.033 0.000 0.864 52 T HN -0.018 nan 8.240 nan 0.000 0.444 53 E N 2.071 122.093 120.200 -0.297 0.000 2.047 53 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 53 E C 2.368 178.808 176.600 -0.266 0.000 0.987 53 E CA 1.392 57.559 56.400 -0.389 0.000 0.799 53 E CB -0.909 28.699 29.700 -0.153 0.000 0.752 53 E HN 0.608 nan 8.360 nan 0.000 0.449 54 A N 0.148 122.864 122.820 -0.174 0.000 1.898 54 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 54 A C 2.521 180.007 177.584 -0.164 0.000 1.181 54 A CA 1.504 53.455 52.037 -0.144 0.000 0.620 54 A CB -0.872 18.062 19.000 -0.109 0.000 0.819 54 A HN 0.247 nan 8.150 nan 0.000 0.442 55 V N -0.668 119.149 119.914 -0.163 0.000 2.427 55 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 55 V C 2.658 178.640 176.094 -0.187 0.000 1.051 55 V CA 2.628 64.831 62.300 -0.162 0.000 1.048 55 V CB -0.584 31.188 31.823 -0.084 0.000 0.666 55 V HN 0.611 nan 8.190 nan 0.000 0.456 56 T N -0.610 113.814 114.554 -0.216 0.000 2.821 56 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 56 T C 1.805 176.389 174.700 -0.195 0.000 1.046 56 T CA 1.726 63.696 62.100 -0.216 0.000 1.139 56 T CB -0.113 68.554 68.868 -0.335 0.000 0.871 56 T HN 0.580 nan 8.240 nan 0.000 0.454 57 Q N -0.088 119.595 119.800 -0.196 0.000 2.123 57 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 57 Q C 2.281 178.193 176.000 -0.146 0.000 0.966 57 Q CA 0.759 56.468 55.803 -0.157 0.000 0.845 57 Q CB -0.224 28.433 28.738 -0.135 0.000 0.907 57 Q HN 0.320 nan 8.270 nan 0.000 0.439 58 L N 0.701 121.823 121.223 -0.168 0.000 1.976 58 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 58 L C 1.928 178.694 176.870 -0.173 0.000 1.071 58 L CA 1.657 56.389 54.840 -0.180 0.000 0.746 58 L CB -0.442 41.462 42.059 -0.259 0.000 0.890 58 L HN 0.112 nan 8.230 nan 0.000 0.432 59 I N 0.232 120.687 120.570 -0.190 0.000 2.286 59 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 59 I C 2.517 178.560 176.117 -0.124 0.000 1.115 59 I CA 1.390 62.596 61.300 -0.157 0.000 1.392 59 I CB -1.553 36.359 38.000 -0.147 0.000 1.065 59 I HN 0.345 nan 8.210 nan 0.000 0.418 60 G N -1.038 107.685 108.800 -0.128 0.000 2.418 60 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.217 60 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.217 60 G C 1.833 176.679 174.900 -0.091 0.000 1.158 60 G CA 1.092 46.122 45.100 -0.117 0.000 0.771 60 G HN 0.436 nan 8.290 nan 0.000 0.545 61 S N 0.788 116.434 115.700 -0.091 0.000 2.348 61 S HA -0.149 4.321 4.470 -0.000 0.000 0.221 61 S C 2.321 176.892 174.600 -0.049 0.000 1.033 61 S CA 1.636 59.796 58.200 -0.066 0.000 1.010 61 S CB -0.412 62.746 63.200 -0.070 0.000 0.891 61 S HN 0.380 nan 8.310 nan 0.000 0.442 62 N N 1.320 119.983 118.700 -0.063 0.000 2.223 62 N HA -0.003 4.737 4.740 -0.000 0.000 0.185 62 N C 1.760 177.260 175.510 -0.018 0.000 1.016 62 N CA 1.052 54.075 53.050 -0.045 0.000 0.863 62 N CB -0.386 38.057 38.487 -0.073 0.000 0.983 62 N HN 0.414 nan 8.380 nan 0.000 0.429 63 I N 1.450 121.997 120.570 -0.039 0.000 2.315 63 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 63 I C 2.386 178.527 176.117 0.040 0.000 1.117 63 I CA 0.901 62.191 61.300 -0.015 0.000 1.404 63 I CB -0.615 37.355 38.000 -0.050 0.000 1.071 63 I HN 0.272 nan 8.210 nan 0.000 0.419 64 E N 1.280 121.486 120.200 0.010 0.000 2.051 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 64 E C 2.432 179.061 176.600 0.047 0.000 0.991 64 E CA 1.075 57.486 56.400 0.019 0.000 0.799 64 E CB -0.011 29.684 29.700 -0.007 0.000 0.748 64 E HN 0.413 nan 8.360 nan 0.000 0.449 65 L N 0.488 121.738 121.223 0.046 0.000 2.083 65 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 65 L C 2.915 179.851 176.870 0.109 0.000 1.083 65 L CA 1.393 56.271 54.840 0.063 0.000 0.752 65 L CB -0.754 41.329 42.059 0.040 0.000 0.899 65 L HN 0.390 nan 8.230 nan 0.000 0.433 66 H N -0.720 118.355 119.070 0.007 0.000 2.357 66 H HA -0.162 4.394 4.556 -0.000 0.000 0.301 66 H C 2.449 177.819 175.328 0.071 0.000 1.082 66 H CA 1.702 57.759 56.048 0.015 0.000 1.342 66 H CB 0.352 30.097 29.762 -0.029 0.000 1.389 66 H HN 0.228 nan 8.280 nan 0.000 0.511 67 S N -0.038 115.749 115.700 0.146 0.000 2.359 67 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 67 S C 2.234 176.856 174.600 0.037 0.000 1.035 67 S CA 1.077 59.328 58.200 0.086 0.000 1.018 67 S CB -0.230 63.018 63.200 0.080 0.000 0.876 67 S HN 0.256 nan 8.310 nan 0.000 0.448 68 L N 0.480 121.732 121.223 0.049 0.000 2.046 68 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 68 L C 2.136 179.023 176.870 0.029 0.000 1.077 68 L CA 1.749 56.609 54.840 0.033 0.000 0.747 68 L CB -1.525 40.558 42.059 0.040 0.000 0.896 68 L HN 0.503 nan 8.230 nan 0.000 0.432 69 Y N 0.474 120.721 120.300 -0.088 0.000 2.242 69 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 69 Y C 2.500 178.312 175.900 -0.147 0.000 1.137 69 Y CA 1.891 59.923 58.100 -0.113 0.000 1.181 69 Y CB -0.131 38.251 38.460 -0.129 0.000 0.989 69 Y HN 0.345 nan 8.280 nan 0.000 0.527 70 T N -4.156 110.402 114.554 0.007 0.000 3.086 70 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 70 T C 0.865 175.536 174.700 -0.048 0.000 1.074 70 T CA 0.483 62.552 62.100 -0.051 0.000 0.988 70 T CB -0.419 68.359 68.868 -0.150 0.000 0.988 70 T HN 0.208 nan 8.240 nan 0.000 0.530 71 S N 0.874 116.551 115.700 -0.040 0.000 3.587 71 S HA -0.162 4.308 4.470 -0.000 0.000 0.337 71 S C 0.155 174.753 174.600 -0.002 0.000 1.119 71 S CA 0.571 58.756 58.200 -0.024 0.000 0.976 71 S CB -1.318 61.859 63.200 -0.038 0.000 0.922 71 S HN 0.770 nan 8.310 nan 0.000 0.503 72 R N 0.245 120.752 120.500 0.011 0.000 2.867 72 R HA 0.448 4.788 4.340 -0.000 0.000 0.268 72 R C -0.611 175.721 176.300 0.054 0.000 1.014 72 R CA -1.066 55.054 56.100 0.034 0.000 0.946 72 R CB 0.851 31.176 30.300 0.042 0.000 1.208 72 R HN 0.090 nan 8.270 nan 0.000 0.477 73 E N 2.140 122.375 120.200 0.059 0.000 2.373 73 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 73 E C -2.176 174.473 176.600 0.082 0.000 1.032 73 E CA -1.725 54.715 56.400 0.066 0.000 0.889 73 E CB 0.479 30.218 29.700 0.065 0.000 0.984 73 E HN 0.234 nan 8.360 nan 0.000 0.425 74 P HA 0.087 nan 4.420 nan 0.000 0.269 74 P C -0.402 176.935 177.300 0.062 0.000 1.209 74 P CA 0.233 63.379 63.100 0.077 0.000 0.776 74 P CB 0.593 32.324 31.700 0.051 0.000 0.876 75 R N 1.555 122.077 120.500 0.036 0.000 2.532 75 R HA 0.281 4.620 4.340 -0.000 0.000 0.295 75 R C 1.077 177.370 176.300 -0.011 0.000 0.968 75 R CA -0.869 55.240 56.100 0.015 0.000 0.916 75 R CB 1.112 31.407 30.300 -0.009 0.000 1.124 75 R HN 0.166 nan 8.270 nan 0.000 0.463 76 V N 2.271 122.188 119.914 0.004 0.000 2.332 76 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 76 V C 2.294 178.388 176.094 -0.000 0.000 1.055 76 V CA 2.183 64.519 62.300 0.059 0.000 1.038 76 V CB -0.570 31.358 31.823 0.176 0.000 0.651 76 V HN 0.785 nan 8.190 nan 0.000 0.450 77 V N -2.448 117.404 119.914 -0.103 0.000 2.720 77 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 77 V C 2.155 178.143 176.094 -0.177 0.000 1.082 77 V CA 2.179 64.365 62.300 -0.191 0.000 1.101 77 V CB -0.813 30.896 31.823 -0.189 0.000 0.693 77 V HN 0.462 nan 8.190 nan 0.000 0.479 78 S N 0.880 116.498 115.700 -0.137 0.000 2.362 78 S HA 0.156 4.626 4.470 -0.000 0.000 0.221 78 S C 2.296 176.806 174.600 -0.151 0.000 1.032 78 S CA 1.284 59.384 58.200 -0.165 0.000 0.973 78 S CB -0.415 62.665 63.200 -0.200 0.000 0.849 78 S HN 0.858 nan 8.310 nan 0.000 0.465 79 A N 1.298 124.053 122.820 -0.108 0.000 1.940 79 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 79 A C 2.099 179.630 177.584 -0.088 0.000 1.176 79 A CA 1.310 53.297 52.037 -0.084 0.000 0.631 79 A CB -0.685 18.293 19.000 -0.038 0.000 0.814 79 A HN 0.418 nan 8.150 nan 0.000 0.446 80 L N -0.787 120.368 121.223 -0.114 0.000 2.093 80 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 80 L C 2.504 179.275 176.870 -0.165 0.000 1.085 80 L CA 2.506 57.245 54.840 -0.168 0.000 0.755 80 L CB -0.467 41.367 42.059 -0.375 0.000 0.904 80 L HN 0.498 nan 8.230 nan 0.000 0.435 81 Q N -1.157 118.541 119.800 -0.170 0.000 2.123 81 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 81 Q C 2.110 178.053 176.000 -0.095 0.000 0.966 81 Q CA 1.812 57.529 55.803 -0.142 0.000 0.845 81 Q CB -0.106 28.543 28.738 -0.148 0.000 0.907 81 Q HN 0.529 nan 8.270 nan 0.000 0.439 82 M N -0.717 118.825 119.600 -0.097 0.000 2.132 82 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 82 M C 1.890 178.179 176.300 -0.018 0.000 1.065 82 M CA 1.155 56.414 55.300 -0.069 0.000 1.122 82 M CB -0.169 32.367 32.600 -0.106 0.000 1.365 82 M HN 0.212 nan 8.290 nan 0.000 0.411 83 L N 0.533 121.738 121.223 -0.031 0.000 2.027 83 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 83 L C 2.587 179.490 176.870 0.056 0.000 1.074 83 L CA 1.523 56.369 54.840 0.009 0.000 0.745 83 L CB -0.716 41.332 42.059 -0.017 0.000 0.898 83 L HN 0.334 nan 8.230 nan 0.000 0.433 84 K N -0.101 120.308 120.400 0.015 0.000 2.097 84 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 84 K C 1.921 178.576 176.600 0.093 0.000 1.050 84 K CA 1.346 57.655 56.287 0.036 0.000 0.938 84 K CB -0.336 32.149 32.500 -0.024 0.000 0.718 84 K HN 0.310 nan 8.250 nan 0.000 0.442 85 Q N -0.369 119.472 119.800 0.068 0.000 2.224 85 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 85 Q C 1.955 178.062 176.000 0.178 0.000 0.970 85 Q CA 1.532 57.395 55.803 0.100 0.000 0.865 85 Q CB -0.188 28.570 28.738 0.034 0.000 0.922 85 Q HN 0.575 nan 8.270 nan 0.000 0.445 86 H N 0.757 119.876 119.070 0.082 0.000 2.333 86 H HA 0.006 4.562 4.556 -0.000 0.000 0.302 86 H C 1.807 177.249 175.328 0.190 0.000 1.075 86 H CA 1.254 57.379 56.048 0.128 0.000 1.348 86 H CB -0.031 29.769 29.762 0.064 0.000 1.393 86 H HN 0.078 nan 8.280 nan 0.000 0.509 87 L N -0.847 120.447 121.223 0.117 0.000 2.093 87 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 87 L C 2.165 179.052 176.870 0.028 0.000 1.085 87 L CA 1.112 55.965 54.840 0.023 0.000 0.755 87 L CB -0.484 41.579 42.059 0.007 0.000 0.904 87 L HN 0.279 nan 8.230 nan 0.000 0.435 88 F N 1.198 121.134 119.950 -0.025 0.000 2.102 88 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 88 F C 2.617 178.386 175.800 -0.052 0.000 1.105 88 F CA 1.761 59.745 58.000 -0.026 0.000 1.239 88 F CB -0.165 38.821 39.000 -0.023 0.000 0.991 88 F HN -0.126 nan 8.300 nan 0.000 0.474 89 K N -0.814 119.565 120.400 -0.035 0.000 2.113 89 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 89 K C 1.387 177.729 176.600 -0.430 0.000 1.047 89 K CA 1.850 58.005 56.287 -0.221 0.000 0.928 89 K CB -0.488 31.892 32.500 -0.200 0.000 0.716 89 K HN 0.397 nan 8.250 nan 0.000 0.446 90 Y N 1.879 122.029 120.300 -0.250 0.000 2.470 90 Y HA 0.070 4.619 4.550 -0.000 0.000 0.284 90 Y C 0.214 176.012 175.900 -0.171 0.000 1.188 90 Y CA -0.346 57.642 58.100 -0.187 0.000 1.269 90 Y CB 0.018 38.349 38.460 -0.216 0.000 1.094 90 Y HN 0.088 nan 8.280 nan 0.000 0.518 94 H N 0.211 119.175 119.070 -0.177 0.000 2.495 94 H HA 0.207 4.763 4.556 -0.000 0.000 0.287 94 H C 0.712 175.966 175.328 -0.124 0.000 1.033 94 H CA 0.495 56.485 56.048 -0.098 0.000 1.307 94 H CB 0.784 30.532 29.762 -0.022 0.000 1.401 94 H HN 0.268 nan 8.280 nan 0.000 0.555 95 I N 1.778 122.291 120.570 -0.095 0.000 2.269 95 I HA 0.083 4.253 4.170 -0.000 0.000 0.293 95 I C 0.935 176.944 176.117 -0.181 0.000 1.106 95 I CA -0.270 60.934 61.300 -0.160 0.000 1.248 95 I CB 1.214 39.066 38.000 -0.246 0.000 1.444 95 I HN 0.043 nan 8.210 nan 0.000 0.497 96 G N 6.205 114.937 108.800 -0.113 0.000 3.180 96 G HA2 0.339 4.299 3.960 -0.000 0.000 0.252 96 G HA3 0.339 4.299 3.960 -0.000 0.000 0.252 96 G C 0.323 175.165 174.900 -0.095 0.000 0.871 96 G CA -0.221 44.831 45.100 -0.081 0.000 1.979 96 G HN 0.642 nan 8.290 nan 0.000 0.624 97 A N 1.185 123.836 122.820 -0.281 0.000 2.271 97 A HA 0.736 5.056 4.320 -0.000 0.000 0.317 97 A C -1.244 176.088 177.584 -0.420 0.000 1.245 97 A CA -0.666 51.251 52.037 -0.200 0.000 0.857 97 A CB 0.814 19.734 19.000 -0.133 0.000 1.175 97 A HN 0.434 nan 8.150 nan 0.000 0.512 98 Y N 2.644 122.919 120.300 -0.042 0.000 2.338 98 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 98 Y C -0.253 175.626 175.900 -0.035 0.000 0.965 98 Y CA -0.399 57.649 58.100 -0.087 0.000 1.208 98 Y CB 1.546 39.913 38.460 -0.155 0.000 1.132 98 Y HN 0.558 nan 8.280 nan 0.000 0.469 99 L N 4.236 125.511 121.223 0.087 0.000 2.354 99 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 99 L C -0.752 176.189 176.870 0.119 0.000 1.008 99 L CA -1.023 53.880 54.840 0.104 0.000 0.819 99 L CB 2.684 44.794 42.059 0.085 0.000 1.339 99 L HN 0.483 nan 8.230 nan 0.000 0.420 100 I N 2.454 123.100 120.570 0.127 0.000 2.382 100 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 100 I C -0.704 175.502 176.117 0.150 0.000 1.007 100 I CA -0.618 60.762 61.300 0.133 0.000 1.142 100 I CB 2.048 40.114 38.000 0.111 0.000 1.289 100 I HN 0.255 nan 8.210 nan 0.000 0.453 101 V N 7.072 127.092 119.914 0.176 0.000 2.398 101 V HA 0.888 5.008 4.120 -0.000 0.000 0.286 101 V C -0.134 176.078 176.094 0.197 0.000 1.026 101 V CA 0.026 62.441 62.300 0.191 0.000 0.868 101 V CB 1.376 33.313 31.823 0.191 0.000 0.982 101 V HN 0.813 nan 8.190 nan 0.000 0.443 102 A N 4.533 127.461 122.820 0.179 0.000 2.532 102 A HA 1.086 5.406 4.320 -0.000 0.000 0.290 102 A C -0.079 177.614 177.584 0.182 0.000 1.143 102 A CA -0.162 51.959 52.037 0.139 0.000 0.728 102 A CB 1.944 21.005 19.000 0.102 0.000 1.317 102 A HN 2.145 nan 8.150 nan 0.000 0.414 103 G N -1.647 107.243 108.800 0.150 0.000 2.321 103 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 103 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 103 G C -1.133 173.855 174.900 0.147 0.000 1.385 103 G CA 0.222 45.428 45.100 0.176 0.000 0.856 103 G HN 2.100 nan 8.290 nan 0.000 0.584 104 V N -1.448 118.547 119.914 0.136 0.000 2.628 104 V HA 0.964 5.084 4.120 -0.000 0.000 0.306 104 V C 0.110 176.288 176.094 0.139 0.000 1.045 104 V CA 0.382 62.744 62.300 0.103 0.000 0.905 104 V CB 1.622 33.472 31.823 0.044 0.000 0.997 104 V HN 1.260 nan 8.190 nan 0.000 0.436 105 D N 1.034 121.527 120.400 0.155 0.000 2.614 105 D HA 0.075 4.715 4.640 -0.000 0.000 0.129 105 D C 1.413 177.783 176.300 0.118 0.000 1.441 105 D CA 1.192 55.273 54.000 0.136 0.000 1.519 105 D CB -0.543 40.342 40.800 0.143 0.000 1.929 105 D HN 1.244 nan 8.370 nan 0.000 0.204 106 T N -1.900 112.736 114.554 0.137 0.000 5.652 106 T HA 0.036 4.386 4.350 -0.000 0.000 0.220 106 T C 1.150 175.943 174.700 0.156 0.000 1.017 106 T CA 2.470 64.663 62.100 0.156 0.000 1.811 106 T CB -1.826 67.150 68.868 0.180 0.000 1.724 106 T HN 1.741 nan 8.240 nan 0.000 0.924 107 G N -0.367 108.494 108.800 0.102 0.000 2.298 107 G HA2 0.388 4.348 3.960 -0.000 0.000 0.309 107 G HA3 0.388 4.348 3.960 -0.000 0.000 0.309 107 G C -0.502 174.243 174.900 -0.259 0.000 1.279 107 G CA -0.003 45.042 45.100 -0.091 0.000 1.042 107 G HN 1.796 nan 8.290 nan 0.000 0.480 108 S N -0.193 115.218 115.700 -0.480 0.000 2.501 108 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 108 S C -0.547 173.575 174.600 -0.798 0.000 1.096 108 S CA -0.534 57.396 58.200 -0.450 0.000 1.063 108 S CB 1.637 64.650 63.200 -0.312 0.000 1.042 108 S HN 0.944 nan 8.310 nan 0.000 0.494 109 H N 1.174 120.148 119.070 -0.160 0.000 2.895 109 H HA 0.664 5.219 4.556 -0.000 0.000 0.373 109 H C -1.524 173.539 175.328 -0.443 0.000 1.174 109 H CA -0.823 55.011 56.048 -0.357 0.000 1.144 109 H CB 1.853 31.424 29.762 -0.320 0.000 1.793 109 H HN 0.566 nan 8.280 nan 0.000 0.551 110 L N 2.453 123.291 121.223 -0.641 0.000 2.476 110 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 110 L C -1.947 174.538 176.870 -0.643 0.000 0.965 110 L CA -0.338 54.230 54.840 -0.453 0.000 0.845 110 L CB 0.848 42.763 42.059 -0.241 0.000 1.259 110 L HN 0.402 nan 8.230 nan 0.000 0.403 111 F N 1.418 121.384 119.950 0.026 0.000 2.650 111 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 111 F C 0.006 175.825 175.800 0.033 0.000 1.091 111 F CA -0.552 57.454 58.000 0.010 0.000 0.962 111 F CB 2.321 41.328 39.000 0.011 0.000 1.363 111 F HN 0.453 nan 8.300 nan 0.000 0.482 112 S N 0.855 116.718 115.700 0.271 0.000 2.548 112 S HA 0.914 5.384 4.470 -0.000 0.000 0.286 112 S C -1.321 173.409 174.600 0.216 0.000 1.098 112 S CA -0.681 57.645 58.200 0.210 0.000 0.930 112 S CB 1.750 65.070 63.200 0.200 0.000 1.070 112 S HN 0.531 nan 8.310 nan 0.000 0.480 113 I N 2.292 122.987 120.570 0.208 0.000 2.582 113 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 113 I C -0.271 175.979 176.117 0.222 0.000 1.066 113 I CA -0.689 60.723 61.300 0.186 0.000 1.053 113 I CB 2.059 40.105 38.000 0.077 0.000 1.241 113 I HN 0.684 nan 8.210 nan 0.000 0.421 114 H N 2.965 122.055 119.070 0.034 0.000 2.525 114 H HA 0.333 4.889 4.556 -0.000 0.000 0.340 114 H C 0.842 176.030 175.328 -0.233 0.000 1.168 114 H CA -0.498 55.553 56.048 0.004 0.000 1.247 114 H CB 2.327 32.193 29.762 0.173 0.000 1.568 114 H HN 0.821 nan 8.280 nan 0.000 0.536 115 A N 1.714 124.157 122.820 -0.629 0.000 1.971 115 A HA -0.248 4.071 4.320 -0.000 0.000 0.222 115 A C 1.608 178.992 177.584 -0.333 0.000 1.182 115 A CA 1.623 53.286 52.037 -0.623 0.000 0.649 115 A CB -0.710 17.767 19.000 -0.871 0.000 0.818 115 A HN 0.748 nan 8.150 nan 0.000 0.458 116 H N -1.646 117.376 119.070 -0.081 0.000 2.559 116 H HA 0.159 4.715 4.556 -0.000 0.000 0.273 116 H C 1.704 177.075 175.328 0.071 0.000 1.000 116 H CA 0.964 56.991 56.048 -0.036 0.000 1.195 116 H CB 0.063 29.823 29.762 -0.002 0.000 1.368 116 H HN 0.721 nan 8.280 nan 0.000 0.592 117 G N 1.104 110.003 108.800 0.166 0.000 2.168 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.197 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.197 117 G C 0.405 175.389 174.900 0.140 0.000 0.997 117 G CA 0.310 45.525 45.100 0.192 0.000 0.658 117 G HN 0.515 nan 8.290 nan 0.000 0.513 118 S N 0.343 116.116 115.700 0.122 0.000 2.562 118 S HA 0.774 5.244 4.470 -0.000 0.000 0.275 118 S C 0.220 174.831 174.600 0.019 0.000 1.281 118 S CA 0.667 58.886 58.200 0.032 0.000 1.045 118 S CB 1.960 65.147 63.200 -0.022 0.000 0.962 118 S HN 1.461 nan 8.310 nan 0.000 0.503 119 T N -0.272 114.267 114.554 -0.024 0.000 2.924 119 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 119 T C -1.344 173.348 174.700 -0.013 0.000 1.045 119 T CA -0.864 61.229 62.100 -0.012 0.000 1.015 119 T CB 1.629 70.441 68.868 -0.092 0.000 1.103 119 T HN 0.668 nan 8.240 nan 0.000 0.496 120 D N -0.036 120.395 120.400 0.050 0.000 2.581 120 D HA 0.558 5.198 4.640 -0.000 0.000 0.232 120 D C -1.285 175.107 176.300 0.153 0.000 1.143 120 D CA -0.418 53.612 54.000 0.050 0.000 0.881 120 D CB 2.938 43.746 40.800 0.013 0.000 1.500 120 D HN 0.552 nan 8.370 nan 0.000 0.458 121 V N -0.408 119.559 119.914 0.089 0.000 2.823 121 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 121 V C -0.568 175.437 176.094 -0.149 0.000 1.072 121 V CA 0.017 62.358 62.300 0.068 0.000 0.937 121 V CB 1.604 33.517 31.823 0.149 0.000 1.013 121 V HN 0.760 nan 8.190 nan 0.000 0.430 122 G N 3.594 112.223 108.800 -0.285 0.000 2.495 122 G HA2 0.337 4.297 3.960 -0.000 0.000 0.294 122 G HA3 0.337 4.297 3.960 -0.000 0.000 0.294 122 G C -1.020 173.581 174.900 -0.499 0.000 1.397 122 G CA -0.125 44.716 45.100 -0.431 0.000 0.790 122 G HN 0.694 nan 8.290 nan 0.000 0.486 123 Y N -0.524 119.609 120.300 -0.278 0.000 2.448 123 Y HA 0.259 4.809 4.550 -0.000 0.000 0.289 123 Y C 0.684 176.568 175.900 -0.027 0.000 1.114 123 Y CA 0.877 58.922 58.100 -0.092 0.000 1.235 123 Y CB 0.401 38.864 38.460 0.005 0.000 1.045 123 Y HN 0.541 nan 8.280 nan 0.000 0.554 124 Y N -1.567 118.606 120.300 -0.211 0.000 2.479 124 Y HA 0.750 5.300 4.550 -0.000 0.000 0.338 124 Y C -1.709 174.127 175.900 -0.106 0.000 1.055 124 Y CA -2.553 55.459 58.100 -0.146 0.000 1.023 124 Y CB 0.773 39.079 38.460 -0.258 0.000 1.287 124 Y HN -0.222 nan 8.280 nan 0.000 0.447 125 L N 2.969 124.189 121.223 -0.006 0.000 2.469 125 L HA 0.893 5.233 4.340 -0.000 0.000 0.256 125 L C -0.922 175.982 176.870 0.057 0.000 1.006 125 L CA -1.020 53.802 54.840 -0.031 0.000 0.832 125 L CB 2.823 44.865 42.059 -0.029 0.000 1.421 125 L HN 0.925 nan 8.230 nan 0.000 0.410 126 S N 0.814 116.545 115.700 0.050 0.000 2.535 126 S HA 0.840 5.309 4.470 -0.000 0.000 0.272 126 S C -1.449 173.174 174.600 0.038 0.000 1.149 126 S CA -0.813 57.421 58.200 0.056 0.000 0.888 126 S CB 1.621 64.861 63.200 0.068 0.000 1.110 126 S HN 0.539 nan 8.310 nan 0.000 0.463 127 L N 1.318 122.554 121.223 0.021 0.000 2.327 127 L HA 0.953 5.293 4.340 -0.000 0.000 0.258 127 L C 0.558 177.405 176.870 -0.039 0.000 1.024 127 L CA -0.232 54.595 54.840 -0.022 0.000 0.825 127 L CB 1.960 44.000 42.059 -0.031 0.000 1.386 127 L HN 1.451 nan 8.230 nan 0.000 0.417 128 G N 0.023 108.765 108.800 -0.097 0.000 2.603 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 128 G C 0.388 175.244 174.900 -0.074 0.000 1.286 128 G CA -0.127 44.917 45.100 -0.093 0.000 0.871 128 G HN 0.865 nan 8.290 nan 0.000 0.568 129 S N -1.022 114.639 115.700 -0.066 0.000 2.419 129 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 129 S C 2.344 176.930 174.600 -0.023 0.000 1.019 129 S CA 2.070 60.243 58.200 -0.045 0.000 0.982 129 S CB -0.214 62.965 63.200 -0.036 0.000 0.789 129 S HN 2.143 nan 8.310 nan 0.000 0.490 130 G N 0.656 109.444 108.800 -0.020 0.000 2.920 130 G HA2 0.039 3.999 3.960 -0.000 0.000 0.208 130 G HA3 0.039 3.999 3.960 -0.000 0.000 0.208 130 G C 1.250 176.153 174.900 0.005 0.000 1.159 130 G CA 0.471 45.567 45.100 -0.007 0.000 0.784 130 G HN 0.536 nan 8.290 nan 0.000 0.535 131 S N 0.194 115.893 115.700 -0.002 0.000 2.381 131 S HA -0.189 4.281 4.470 -0.000 0.000 0.230 131 S C 2.345 176.960 174.600 0.026 0.000 1.052 131 S CA 1.455 59.662 58.200 0.011 0.000 1.068 131 S CB -0.165 63.032 63.200 -0.005 0.000 0.918 131 S HN 0.189 nan 8.310 nan 0.000 0.448 132 L N 1.297 122.532 121.223 0.021 0.000 2.072 132 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 132 L C 2.771 179.663 176.870 0.036 0.000 1.079 132 L CA 1.708 56.565 54.840 0.028 0.000 0.752 132 L CB -1.249 40.822 42.059 0.022 0.000 0.906 132 L HN 0.385 nan 8.230 nan 0.000 0.436 133 A N -0.616 122.226 122.820 0.037 0.000 1.902 133 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 133 A C 2.499 180.116 177.584 0.054 0.000 1.181 133 A CA 1.778 53.844 52.037 0.048 0.000 0.623 133 A CB -0.937 18.094 19.000 0.053 0.000 0.818 133 A HN 0.375 nan 8.150 nan 0.000 0.443 134 A N -0.926 121.926 122.820 0.053 0.000 1.858 134 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 134 A C 2.184 179.816 177.584 0.080 0.000 1.190 134 A CA 2.369 54.446 52.037 0.067 0.000 0.617 134 A CB -0.562 18.475 19.000 0.062 0.000 0.827 134 A HN 0.551 nan 8.150 nan 0.000 0.443 135 M N 0.372 120.021 119.600 0.081 0.000 2.202 135 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 135 M C 2.029 178.377 176.300 0.079 0.000 1.063 135 M CA 1.468 56.831 55.300 0.106 0.000 1.097 135 M CB -0.740 31.915 32.600 0.091 0.000 1.382 135 M HN 0.405 nan 8.290 nan 0.000 0.413 136 A N -1.131 121.718 122.820 0.049 0.000 1.902 136 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 136 A C 2.184 179.754 177.584 -0.023 0.000 1.181 136 A CA 1.931 53.979 52.037 0.018 0.000 0.623 136 A CB -1.153 17.859 19.000 0.019 0.000 0.818 136 A HN 0.357 nan 8.150 nan 0.000 0.443 137 V N 0.240 120.153 119.914 -0.002 0.000 2.295 137 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 137 V C 2.584 178.646 176.094 -0.052 0.000 1.049 137 V CA 1.975 64.255 62.300 -0.034 0.000 1.024 137 V CB -0.785 31.088 31.823 0.083 0.000 0.648 137 V HN 0.572 nan 8.190 nan 0.000 0.447 138 L N -0.472 120.765 121.223 0.023 0.000 2.046 138 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 138 L C 2.590 179.373 176.870 -0.146 0.000 1.077 138 L CA 1.377 56.206 54.840 -0.018 0.000 0.747 138 L CB -0.690 41.423 42.059 0.091 0.000 0.896 138 L HN 0.306 nan 8.230 nan 0.000 0.432 139 E N -0.270 119.903 120.200 -0.046 0.000 2.409 139 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 139 E C 2.147 178.715 176.600 -0.052 0.000 1.024 139 E CA 0.727 57.116 56.400 -0.017 0.000 0.861 139 E CB 0.154 29.891 29.700 0.061 0.000 0.788 139 E HN 0.395 nan 8.360 nan 0.000 0.521 140 S N -0.601 115.010 115.700 -0.149 0.000 2.497 140 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 140 S C 1.194 175.649 174.600 -0.242 0.000 1.037 140 S CA 0.090 58.133 58.200 -0.262 0.000 0.920 140 S CB 0.254 63.163 63.200 -0.485 0.000 0.800 140 S HN 0.304 nan 8.310 nan 0.000 0.505 141 H N -2.045 117.036 119.070 0.019 0.000 3.046 141 H HA 0.243 4.799 4.556 -0.000 0.000 0.262 141 H C -0.110 175.213 175.328 -0.008 0.000 1.044 141 H CA -0.836 55.214 56.048 0.004 0.000 1.209 141 H CB -0.130 29.637 29.762 0.009 0.000 1.507 141 H HN 0.371 nan 8.280 nan 0.000 0.507 142 W N 4.230 125.460 121.300 -0.116 0.000 2.158 142 W HA 0.306 4.966 4.660 -0.000 0.000 0.339 142 W C 0.027 176.466 176.519 -0.133 0.000 1.294 142 W CA 0.157 57.381 57.345 -0.203 0.000 1.231 142 W CB 0.598 29.716 29.460 -0.570 0.000 1.143 142 W HN 0.025 nan 8.180 nan 0.000 0.571 143 K N 3.408 123.047 120.400 -1.268 0.000 2.556 143 K HA 0.371 4.691 4.320 -0.000 0.000 0.274 143 K C -1.377 174.122 176.600 -1.835 0.000 0.966 143 K CA -1.130 54.439 56.287 -1.197 0.000 0.865 143 K CB 1.550 33.732 32.500 -0.531 0.000 1.444 143 K HN 0.553 nan 8.250 nan 0.000 0.433 144 Q N 0.743 119.804 119.800 -1.232 0.000 2.354 144 Q HA 0.096 4.436 4.340 -0.000 0.000 0.244 144 Q C -0.831 174.902 176.000 -0.444 0.000 0.969 144 Q CA 0.552 55.886 55.803 -0.782 0.000 0.885 144 Q CB 0.535 29.038 28.738 -0.392 0.000 1.241 144 Q HN 0.652 nan 8.270 nan 0.000 0.461 145 D N 1.446 121.683 120.400 -0.272 0.000 2.760 145 D HA -0.186 4.454 4.640 -0.000 0.000 0.244 145 D C -1.136 175.086 176.300 -0.131 0.000 1.123 145 D CA 0.644 54.558 54.000 -0.143 0.000 0.719 145 D CB -1.114 39.613 40.800 -0.122 0.000 1.045 145 D HN 0.413 nan 8.370 nan 0.000 0.426 146 L N 0.397 121.560 121.223 -0.099 0.000 2.399 146 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 146 L C 1.694 178.584 176.870 0.033 0.000 1.114 146 L CA -0.371 54.427 54.840 -0.069 0.000 0.804 146 L CB 1.168 43.196 42.059 -0.051 0.000 1.146 146 L HN 0.124 nan 8.230 nan 0.000 0.451 147 T N -2.209 112.319 114.554 -0.043 0.000 2.874 147 T HA 0.157 4.507 4.350 -0.000 0.000 0.281 147 T C 0.927 175.448 174.700 -0.299 0.000 0.994 147 T CA -0.733 61.318 62.100 -0.082 0.000 1.015 147 T CB 1.377 70.186 68.868 -0.099 0.000 1.028 147 T HN 0.687 nan 8.240 nan 0.000 0.523 148 K N 0.412 120.460 120.400 -0.587 0.000 2.074 148 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 148 K C 1.824 178.083 176.600 -0.567 0.000 1.048 148 K CA 2.049 57.650 56.287 -1.144 0.000 0.926 148 K CB -0.225 31.758 32.500 -0.862 0.000 0.713 148 K HN 0.695 nan 8.250 nan 0.000 0.444 149 E N 0.711 120.720 120.200 -0.318 0.000 2.072 149 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 149 E C 1.854 178.369 176.600 -0.142 0.000 0.985 149 E CA 1.506 57.793 56.400 -0.188 0.000 0.801 149 E CB 0.037 29.665 29.700 -0.121 0.000 0.750 149 E HN 0.433 nan 8.360 nan 0.000 0.452 150 E N 0.354 120.472 120.200 -0.137 0.000 2.072 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 150 E C 2.088 178.649 176.600 -0.066 0.000 0.985 150 E CA 0.898 57.243 56.400 -0.092 0.000 0.801 150 E CB -0.177 29.466 29.700 -0.094 0.000 0.750 150 E HN 0.264 nan 8.360 nan 0.000 0.452 151 A N 1.668 124.437 122.820 -0.084 0.000 1.865 151 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 151 A C 2.225 179.798 177.584 -0.019 0.000 1.191 151 A CA 1.239 53.279 52.037 0.006 0.000 0.623 151 A CB -0.752 18.287 19.000 0.065 0.000 0.826 151 A HN 0.147 nan 8.150 nan 0.000 0.444 152 I N -0.801 119.698 120.570 -0.118 0.000 2.264 152 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 152 I C 2.615 178.705 176.117 -0.044 0.000 1.111 152 I CA 1.450 62.668 61.300 -0.136 0.000 1.382 152 I CB -0.315 37.544 38.000 -0.235 0.000 1.060 152 I HN 0.260 nan 8.210 nan 0.000 0.418 153 K N 0.826 121.220 120.400 -0.010 0.000 2.007 153 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 153 K C 2.130 178.763 176.600 0.054 0.000 1.047 153 K CA 1.316 57.625 56.287 0.036 0.000 0.937 153 K CB -0.556 31.947 32.500 0.005 0.000 0.718 153 K HN 0.123 nan 8.250 nan 0.000 0.438 154 L N 1.290 122.545 121.223 0.053 0.000 1.970 154 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 154 L C 2.281 179.220 176.870 0.115 0.000 1.071 154 L CA 2.442 57.342 54.840 0.100 0.000 0.751 154 L CB -1.132 41.003 42.059 0.127 0.000 0.889 154 L HN 0.207 nan 8.230 nan 0.000 0.432 155 A N -1.626 121.255 122.820 0.103 0.000 1.892 155 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 155 A C 2.551 180.181 177.584 0.077 0.000 1.188 155 A CA 2.393 54.486 52.037 0.094 0.000 0.631 155 A CB -1.370 17.672 19.000 0.069 0.000 0.822 155 A HN 0.568 nan 8.150 nan 0.000 0.447 156 S N -0.664 115.078 115.700 0.071 0.000 2.382 156 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 156 S C 1.668 176.331 174.600 0.106 0.000 1.027 156 S CA 1.707 59.969 58.200 0.103 0.000 0.991 156 S CB -0.520 62.786 63.200 0.178 0.000 0.823 156 S HN 0.575 nan 8.310 nan 0.000 0.469 157 D N 1.227 121.695 120.400 0.113 0.000 2.123 157 D HA 0.071 4.711 4.640 -0.000 0.000 0.200 157 D C 2.241 178.614 176.300 0.123 0.000 0.976 157 D CA 1.196 55.274 54.000 0.129 0.000 0.831 157 D CB -0.674 40.209 40.800 0.140 0.000 0.974 157 D HN 0.455 nan 8.370 nan 0.000 0.469 158 A N 1.158 124.047 122.820 0.114 0.000 1.908 158 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 158 A C 2.121 179.743 177.584 0.064 0.000 1.181 158 A CA 1.001 53.098 52.037 0.100 0.000 0.627 158 A CB -0.512 18.553 19.000 0.107 0.000 0.818 158 A HN 0.133 nan 8.150 nan 0.000 0.445 159 I N -0.033 120.564 120.570 0.046 0.000 2.252 159 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 159 I C 2.569 178.648 176.117 -0.063 0.000 1.102 159 I CA 1.322 62.620 61.300 -0.002 0.000 1.385 159 I CB -1.677 36.321 38.000 -0.004 0.000 1.064 159 I HN 0.479 nan 8.210 nan 0.000 0.414 160 Q N 0.524 120.298 119.800 -0.042 0.000 2.135 160 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 160 Q C 2.396 178.363 176.000 -0.055 0.000 0.981 160 Q CA 1.806 57.525 55.803 -0.139 0.000 0.856 160 Q CB -0.222 28.582 28.738 0.110 0.000 0.902 160 Q HN 0.537 nan 8.270 nan 0.000 0.425 161 A N 0.966 123.841 122.820 0.091 0.000 1.948 161 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 161 A C 2.223 179.850 177.584 0.071 0.000 1.177 161 A CA 1.839 53.958 52.037 0.138 0.000 0.636 161 A CB -1.049 18.018 19.000 0.111 0.000 0.815 161 A HN 0.496 nan 8.150 nan 0.000 0.449 162 G N -0.300 108.496 108.800 -0.006 0.000 2.394 162 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 162 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 162 G C 1.457 176.300 174.900 -0.095 0.000 1.176 162 G CA 0.948 46.030 45.100 -0.031 0.000 0.786 162 G HN 0.403 nan 8.290 nan 0.000 0.533 163 I N -0.220 120.199 120.570 -0.253 0.000 2.151 163 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 163 I C 2.551 178.481 176.117 -0.313 0.000 1.080 163 I CA 1.499 62.545 61.300 -0.423 0.000 1.339 163 I CB -0.238 37.262 38.000 -0.834 0.000 1.039 163 I HN 0.372 nan 8.210 nan 0.000 0.409 164 W N 0.013 121.326 121.300 0.022 0.000 2.453 164 W HA -0.059 4.600 4.660 -0.000 0.000 0.289 164 W C 2.207 178.736 176.519 0.017 0.000 1.215 164 W CA 0.448 57.804 57.345 0.018 0.000 1.297 164 W CB -0.475 28.997 29.460 0.019 0.000 1.113 164 W HN 0.067 nan 8.180 nan 0.000 0.551 165 N N -0.941 117.888 118.700 0.216 0.000 2.356 165 N HA -0.030 4.710 4.740 -0.000 0.000 0.178 165 N C -0.430 175.127 175.510 0.078 0.000 1.075 165 N CA 0.309 53.441 53.050 0.136 0.000 0.889 165 N CB 0.167 38.724 38.487 0.117 0.000 0.999 165 N HN -0.121 nan 8.380 nan 0.000 0.464 166 D N 0.059 120.489 120.400 0.049 0.000 2.256 166 D HA 0.208 4.848 4.640 -0.000 0.000 0.240 166 D C 0.711 177.022 176.300 0.017 0.000 1.062 166 D CA -0.360 53.654 54.000 0.023 0.000 0.832 166 D CB 1.150 41.953 40.800 0.004 0.000 1.135 166 D HN -0.072 nan 8.370 nan 0.000 0.484 167 L N 2.863 124.098 121.223 0.020 0.000 2.376 167 L HA 0.111 4.451 4.340 -0.000 0.000 0.219 167 L C 2.098 178.970 176.870 0.004 0.000 1.133 167 L CA 0.829 55.679 54.840 0.017 0.000 0.816 167 L CB -0.058 42.013 42.059 0.020 0.000 0.933 167 L HN 0.571 nan 8.230 nan 0.000 0.449 168 G N -1.224 107.573 108.800 -0.004 0.000 2.813 168 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 168 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 168 G C 0.497 175.385 174.900 -0.020 0.000 1.150 168 G CA 0.048 45.141 45.100 -0.011 0.000 0.785 168 G HN 0.259 nan 8.290 nan 0.000 0.535 169 S N -1.326 114.357 115.700 -0.030 0.000 2.566 169 S HA 0.854 5.324 4.470 -0.000 0.000 0.298 169 S C 0.107 174.656 174.600 -0.084 0.000 1.083 169 S CA -0.036 58.131 58.200 -0.055 0.000 0.978 169 S CB 2.305 65.465 63.200 -0.066 0.000 1.073 169 S HN 0.711 nan 8.310 nan 0.000 0.491 170 G N -0.153 108.578 108.800 -0.115 0.000 2.321 170 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 170 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 170 G C -0.320 174.490 174.900 -0.151 0.000 1.287 170 G CA 0.239 45.245 45.100 -0.156 0.000 0.846 170 G HN 1.005 nan 8.290 nan 0.000 0.508 171 S N -0.977 114.637 115.700 -0.144 0.000 4.151 171 S HA -0.248 4.222 4.470 -0.000 0.000 0.617 171 S C 0.707 175.234 174.600 -0.121 0.000 1.878 171 S CA 1.704 59.845 58.200 -0.098 0.000 4.245 171 S CB -1.538 61.631 63.200 -0.051 0.000 0.205 171 S HN 1.151 nan 8.310 nan 0.000 0.468 172 N N 0.218 118.869 118.700 -0.082 0.000 2.592 172 N HA 0.660 5.400 4.740 -0.000 0.000 0.292 172 N C -1.424 174.051 175.510 -0.059 0.000 1.260 172 N CA -0.725 52.285 53.050 -0.066 0.000 0.910 172 N CB 1.200 39.667 38.487 -0.032 0.000 1.257 172 N HN 0.312 nan 8.380 nan 0.000 0.569 173 V N 0.900 120.802 119.914 -0.021 0.000 2.409 173 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 173 V C -1.013 175.111 176.094 0.051 0.000 1.020 173 V CA -0.678 61.632 62.300 0.016 0.000 0.848 173 V CB 1.292 33.151 31.823 0.061 0.000 0.990 173 V HN 0.590 nan 8.190 nan 0.000 0.430 174 D N 3.057 123.475 120.400 0.030 0.000 2.185 174 D HA 0.730 5.370 4.640 -0.000 0.000 0.247 174 D C -0.541 175.758 176.300 -0.000 0.000 1.027 174 D CA -0.076 53.932 54.000 0.014 0.000 0.861 174 D CB 2.422 43.251 40.800 0.048 0.000 1.202 174 D HN 0.283 nan 8.370 nan 0.000 0.453 175 V N 0.643 120.514 119.914 -0.071 0.000 3.007 175 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 175 V C -0.750 175.270 176.094 -0.123 0.000 1.120 175 V CA -0.790 61.433 62.300 -0.129 0.000 0.980 175 V CB 2.554 34.173 31.823 -0.339 0.000 1.033 175 V HN 0.744 nan 8.190 nan 0.000 0.429 176 C N 3.396 122.625 119.300 -0.119 0.000 2.516 176 C HA 0.772 5.232 4.460 -0.000 0.000 0.338 176 C C -0.822 174.065 174.990 -0.172 0.000 1.132 176 C CA -0.196 58.697 59.018 -0.207 0.000 1.310 176 C CB 0.632 28.172 27.740 -0.332 0.000 1.898 176 C HN 0.723 nan 8.230 nan 0.000 0.452 177 V N 7.488 127.298 119.914 -0.173 0.000 2.398 177 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 177 V C -0.016 176.061 176.094 -0.028 0.000 1.026 177 V CA -0.201 62.070 62.300 -0.048 0.000 0.868 177 V CB 1.593 33.384 31.823 -0.054 0.000 0.982 177 V HN 0.903 nan 8.190 nan 0.000 0.443 178 M N 4.378 124.018 119.600 0.067 0.000 2.018 178 M HA 0.438 4.918 4.480 -0.000 0.000 0.311 178 M C -0.448 175.905 176.300 0.089 0.000 0.928 178 M CA -0.024 55.309 55.300 0.056 0.000 0.911 178 M CB 1.563 34.197 32.600 0.056 0.000 1.447 178 M HN 0.662 nan 8.290 nan 0.000 0.407 179 E N 2.853 123.122 120.200 0.115 0.000 2.166 179 E HA 0.335 4.684 4.350 -0.000 0.000 0.275 179 E C 0.829 177.459 176.600 0.050 0.000 0.941 179 E CA -0.484 55.993 56.400 0.128 0.000 0.784 179 E CB 1.201 31.031 29.700 0.217 0.000 1.115 179 E HN 0.670 nan 8.360 nan 0.000 0.399 180 I N 3.114 123.683 120.570 -0.003 0.000 2.191 180 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 180 I C 1.497 177.630 176.117 0.027 0.000 1.061 180 I CA 2.214 63.512 61.300 -0.004 0.000 1.329 180 I CB -0.612 37.374 38.000 -0.024 0.000 1.024 180 I HN 0.718 nan 8.210 nan 0.000 0.423 181 G N 0.504 109.327 108.800 0.039 0.000 3.324 181 G HA2 0.157 4.117 3.960 -0.000 0.000 0.251 181 G HA3 0.157 4.117 3.960 -0.000 0.000 0.251 181 G C 0.577 175.505 174.900 0.046 0.000 1.072 181 G CA -0.249 44.875 45.100 0.040 0.000 0.787 181 G HN 0.258 nan 8.290 nan 0.000 0.537 182 K N 0.123 120.554 120.400 0.053 0.000 2.331 182 K HA 0.410 4.730 4.320 -0.000 0.000 0.238 182 K C -1.285 175.350 176.600 0.059 0.000 1.058 182 K CA -1.019 55.300 56.287 0.052 0.000 0.871 182 K CB 1.142 33.672 32.500 0.050 0.000 1.292 182 K HN -0.175 nan 8.250 nan 0.000 0.470 183 D N 0.789 121.223 120.400 0.056 0.000 2.362 183 D HA 0.196 4.836 4.640 -0.000 0.000 0.242 183 D C -0.414 175.921 176.300 0.058 0.000 1.132 183 D CA 0.069 54.110 54.000 0.069 0.000 0.907 183 D CB 0.889 41.728 40.800 0.066 0.000 1.195 183 D HN 0.543 nan 8.370 nan 0.000 0.429 184 A N 1.713 124.578 122.820 0.074 0.000 2.401 184 A HA 0.336 4.656 4.320 -0.000 0.000 0.259 184 A C 0.101 177.642 177.584 -0.072 0.000 1.103 184 A CA -0.414 51.620 52.037 -0.006 0.000 0.789 184 A CB 0.015 19.025 19.000 0.017 0.000 1.035 184 A HN 0.562 nan 8.150 nan 0.000 0.491 185 E N 2.061 122.184 120.200 -0.130 0.000 2.129 185 E HA 0.398 4.747 4.350 -0.000 0.000 0.268 185 E C -1.456 175.026 176.600 -0.197 0.000 0.900 185 E CA -0.635 55.696 56.400 -0.116 0.000 0.755 185 E CB 1.131 30.790 29.700 -0.068 0.000 1.117 185 E HN 0.539 nan 8.360 nan 0.000 0.410 186 Y N 5.120 125.205 120.300 -0.359 0.000 2.383 186 Y HA 0.350 4.900 4.550 -0.000 0.000 0.344 186 Y C -1.206 174.584 175.900 -0.183 0.000 0.986 186 Y CA -0.858 56.994 58.100 -0.412 0.000 1.175 186 Y CB 0.391 38.587 38.460 -0.441 0.000 1.152 186 Y HN 0.605 nan 8.280 nan 0.000 0.511 190 N N 3.079 121.722 118.700 -0.095 0.000 2.746 190 N HA -0.259 4.480 4.740 -0.000 0.000 0.250 190 N C 0.053 175.563 175.510 0.001 0.000 1.055 190 N CA 1.207 54.237 53.050 -0.033 0.000 0.699 190 N CB -1.635 36.829 38.487 -0.038 0.000 0.919 190 N HN 0.738 nan 8.380 nan 0.000 0.548 191 Y N -0.084 120.151 120.300 -0.108 0.000 2.256 191 Y HA 0.006 4.556 4.550 -0.000 0.000 0.288 191 Y C 0.601 176.467 175.900 -0.055 0.000 1.155 191 Y CA 1.292 59.339 58.100 -0.088 0.000 1.203 191 Y CB 0.326 38.734 38.460 -0.086 0.000 0.980 191 Y HN 0.332 nan 8.280 nan 0.000 0.530 192 L N 0.381 121.574 121.223 -0.050 0.000 2.408 192 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 192 L C -0.580 176.261 176.870 -0.049 0.000 0.986 192 L CA -0.526 54.249 54.840 -0.109 0.000 0.820 192 L CB 2.278 44.311 42.059 -0.043 0.000 1.303 192 L HN 0.008 nan 8.230 nan 0.000 0.411 193 T N -2.091 112.436 114.554 -0.045 0.000 3.542 193 T HA 0.281 4.631 4.350 -0.000 0.000 0.276 193 T C -1.965 172.744 174.700 0.016 0.000 1.412 193 T CA -0.952 61.137 62.100 -0.019 0.000 1.664 193 T CB 0.532 69.386 68.868 -0.022 0.000 0.863 193 T HN 0.413 nan 8.240 nan 0.000 0.661 194 P HA 0.239 nan 4.420 nan 0.000 0.255 194 P C -0.291 177.136 177.300 0.211 0.000 1.301 194 P CA -0.100 63.096 63.100 0.159 0.000 0.817 194 P CB 0.107 31.982 31.700 0.292 0.000 1.259 195 N N 0.120 118.887 118.700 0.110 0.000 2.610 195 N HA 0.121 4.861 4.740 -0.000 0.000 0.307 195 N C -0.570 174.980 175.510 0.067 0.000 1.813 195 N CA -0.196 52.923 53.050 0.115 0.000 0.901 195 N CB 1.553 40.082 38.487 0.071 0.000 1.354 195 N HN -0.073 nan 8.380 nan 0.000 0.491 196 V N 1.202 121.150 119.914 0.057 0.000 2.572 196 V HA 0.134 4.254 4.120 -0.000 0.000 0.291 196 V C 1.273 177.391 176.094 0.040 0.000 1.039 196 V CA -0.310 62.013 62.300 0.037 0.000 1.055 196 V CB 1.035 32.874 31.823 0.026 0.000 0.969 196 V HN 0.171 nan 8.190 nan 0.000 0.482 197 R N 3.804 124.325 120.500 0.034 0.000 2.537 197 R HA 0.099 4.439 4.340 -0.000 0.000 0.280 197 R C 0.591 176.908 176.300 0.029 0.000 1.058 197 R CA -0.145 55.975 56.100 0.034 0.000 1.057 197 R CB 0.567 30.886 30.300 0.032 0.000 0.973 197 R HN 0.964 nan 8.270 nan 0.000 0.438 198 E N 2.087 122.304 120.200 0.029 0.000 2.408 198 E HA -0.022 4.328 4.350 -0.000 0.000 0.259 198 E C -0.420 176.193 176.600 0.022 0.000 1.110 198 E CA -0.456 55.957 56.400 0.022 0.000 0.929 198 E CB 0.620 30.332 29.700 0.020 0.000 0.971 198 E HN 0.478 nan 8.360 nan 0.000 0.438 199 E N 1.337 121.546 120.200 0.016 0.000 2.414 199 E HA -0.036 4.314 4.350 -0.000 0.000 0.263 199 E C -0.449 176.164 176.600 0.021 0.000 1.000 199 E CA -0.204 56.205 56.400 0.015 0.000 0.914 199 E CB 0.655 30.358 29.700 0.005 0.000 0.948 199 E HN 0.285 nan 8.360 nan 0.000 0.444 200 K N 2.862 123.280 120.400 0.031 0.000 2.276 200 K HA -0.078 4.242 4.320 -0.000 0.000 0.259 200 K C 0.764 177.378 176.600 0.024 0.000 1.001 200 K CA -0.112 56.205 56.287 0.051 0.000 0.927 200 K CB 0.562 33.120 32.500 0.096 0.000 0.969 200 K HN 0.490 nan 8.250 nan 0.000 0.490 201 Q N 1.305 121.127 119.800 0.037 0.000 2.297 201 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 201 Q C -0.174 175.794 176.000 -0.052 0.000 0.962 201 Q CA 1.532 57.338 55.803 0.006 0.000 0.879 201 Q CB 0.276 29.032 28.738 0.031 0.000 0.947 201 Q HN 0.393 nan 8.270 nan 0.000 0.462 202 K N -1.569 118.766 120.400 -0.108 0.000 2.533 202 K HA 0.445 4.765 4.320 -0.000 0.000 0.272 202 K C -1.543 174.760 176.600 -0.496 0.000 0.985 202 K CA -0.602 55.489 56.287 -0.326 0.000 0.876 202 K CB 1.888 34.116 32.500 -0.454 0.000 1.452 202 K HN -0.082 nan 8.250 nan 0.000 0.439 203 S N 1.280 116.668 115.700 -0.521 0.000 2.462 203 S HA 0.377 4.847 4.470 -0.000 0.000 0.294 203 S C -0.637 173.562 174.600 -0.668 0.000 1.144 203 S CA -0.447 57.503 58.200 -0.417 0.000 1.088 203 S CB 0.365 63.431 63.200 -0.222 0.000 1.009 203 S HN 0.553 nan 8.310 nan 0.000 0.484 204 Y N 2.555 122.746 120.300 -0.180 0.000 2.571 204 Y HA 0.359 4.909 4.550 -0.000 0.000 0.275 204 Y C 1.010 176.592 175.900 -0.529 0.000 1.179 204 Y CA -0.394 57.496 58.100 -0.349 0.000 1.242 204 Y CB 0.054 38.342 38.460 -0.287 0.000 1.126 204 Y HN 0.539 nan 8.280 nan 0.000 0.524 205 K N 1.130 121.386 120.400 -0.240 0.000 2.472 205 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 205 K C -0.927 175.542 176.600 -0.219 0.000 1.028 205 K CA 0.087 56.288 56.287 -0.143 0.000 1.045 205 K CB 0.170 32.632 32.500 -0.064 0.000 0.902 205 K HN 0.017 nan 8.250 nan 0.000 0.478 206 F N 5.388 125.363 119.950 0.043 0.000 2.379 206 F HA 0.287 4.814 4.527 -0.000 0.000 0.332 206 F C -1.301 174.511 175.800 0.021 0.000 1.096 206 F CA -2.000 56.022 58.000 0.036 0.000 1.105 206 F CB 0.513 39.536 39.000 0.039 0.000 1.189 206 F HN 0.502 nan 8.300 nan 0.000 0.515 207 P HA 0.168 nan 4.420 nan 0.000 0.276 207 P C -0.743 176.628 177.300 0.118 0.000 1.230 207 P CA -0.419 62.753 63.100 0.120 0.000 0.776 207 P CB 0.643 32.396 31.700 0.089 0.000 0.888 208 R N 1.358 121.906 120.500 0.080 0.000 2.585 208 R HA 0.285 4.625 4.340 -0.000 0.000 0.275 208 R C 1.372 177.698 176.300 0.042 0.000 1.018 208 R CA 0.966 57.101 56.100 0.058 0.000 1.072 208 R CB -0.411 29.914 30.300 0.042 0.000 0.953 208 R HN 0.892 nan 8.270 nan 0.000 0.419 209 G N 1.453 110.269 108.800 0.026 0.000 2.194 209 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.236 209 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.236 209 G C 0.999 175.903 174.900 0.007 0.000 0.987 209 G CA 0.364 45.472 45.100 0.014 0.000 0.635 209 G HN 0.596 nan 8.290 nan 0.000 0.520 210 T N 1.331 115.894 114.554 0.015 0.000 2.759 210 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 210 T C 1.394 176.060 174.700 -0.057 0.000 1.042 210 T CA 1.870 63.970 62.100 -0.000 0.000 1.140 210 T CB -0.182 68.700 68.868 0.024 0.000 0.864 210 T HN 0.545 nan 8.240 nan 0.000 0.455 211 T N 2.338 116.842 114.554 -0.083 0.000 2.806 211 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 211 T C -0.011 174.657 174.700 -0.053 0.000 0.966 211 T CA -0.708 61.336 62.100 -0.094 0.000 1.060 211 T CB 1.264 70.061 68.868 -0.118 0.000 0.927 211 T HN 0.256 nan 8.240 nan 0.000 0.485 212 A N 3.487 126.280 122.820 -0.046 0.000 2.404 212 A HA 0.539 4.859 4.320 -0.000 0.000 0.273 212 A C -0.017 177.551 177.584 -0.028 0.000 1.144 212 A CA -0.470 51.549 52.037 -0.030 0.000 0.806 212 A CB 0.035 19.020 19.000 -0.025 0.000 1.080 212 A HN 0.693 nan 8.150 nan 0.000 0.509 213 V N 4.803 124.705 119.914 -0.020 0.000 2.459 213 V HA 0.228 4.348 4.120 -0.000 0.000 0.295 213 V C 1.006 177.092 176.094 -0.012 0.000 1.029 213 V CA -0.291 61.998 62.300 -0.017 0.000 0.874 213 V CB 1.409 33.223 31.823 -0.015 0.000 0.985 213 V HN 0.958 nan 8.190 nan 0.000 0.438 214 L N 2.745 123.960 121.223 -0.012 0.000 2.168 214 L HA 0.282 4.622 4.340 -0.000 0.000 0.203 214 L C 0.985 177.851 176.870 -0.007 0.000 1.078 214 L CA 1.024 55.859 54.840 -0.009 0.000 0.780 214 L CB 0.177 42.230 42.059 -0.009 0.000 0.939 214 L HN 0.640 nan 8.230 nan 0.000 0.451 215 K N -0.288 120.108 120.400 -0.007 0.000 2.556 215 K HA 0.383 4.703 4.320 -0.000 0.000 0.274 215 K C -1.460 175.137 176.600 -0.005 0.000 0.966 215 K CA -0.614 55.669 56.287 -0.005 0.000 0.865 215 K CB 2.557 35.054 32.500 -0.005 0.000 1.444 215 K HN -0.147 nan 8.250 nan 0.000 0.433 216 E N 1.067 121.265 120.200 -0.004 0.000 2.356 216 E HA 0.517 4.867 4.350 -0.000 0.000 0.275 216 E C -1.990 174.609 176.600 -0.002 0.000 0.904 216 E CA -0.683 55.715 56.400 -0.003 0.000 0.757 216 E CB 1.939 31.638 29.700 -0.002 0.000 1.232 216 E HN 0.718 nan 8.360 nan 0.000 0.442 217 S N 2.868 118.568 115.700 -0.001 0.000 2.567 217 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 217 S C -0.824 173.777 174.600 0.000 0.000 1.152 217 S CA -0.986 57.214 58.200 -0.000 0.000 0.835 217 S CB 0.599 63.798 63.200 -0.001 0.000 1.115 217 S HN 0.423 nan 8.310 nan 0.000 0.459 218 I N 1.953 122.523 120.570 0.001 0.000 2.472 218 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 218 I C -0.200 175.918 176.117 0.001 0.000 1.016 218 I CA -0.642 60.659 61.300 0.002 0.000 1.348 218 I CB 1.340 39.341 38.000 0.002 0.000 1.417 218 I HN 0.538 nan 8.210 nan 0.000 0.521 219 V N 5.469 125.384 119.914 0.002 0.000 2.427 219 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 219 V C 0.271 176.367 176.094 0.002 0.000 1.034 219 V CA -0.814 61.487 62.300 0.002 0.000 0.893 219 V CB 1.522 33.346 31.823 0.002 0.000 0.982 219 V HN 0.725 nan 8.190 nan 0.000 0.452 220 N N 3.656 122.358 118.700 0.002 0.000 2.411 220 N HA 0.346 5.086 4.740 -0.000 0.000 0.259 220 N C 0.297 175.808 175.510 0.002 0.000 1.103 220 N CA 0.021 53.072 53.050 0.002 0.000 0.954 220 N CB 0.893 39.381 38.487 0.002 0.000 1.085 220 N HN 0.615 nan 8.380 nan 0.000 0.485 221 I N 1.230 121.801 120.570 0.003 0.000 3.616 221 I HA 0.158 4.328 4.170 -0.000 0.000 0.296 221 I C 0.139 176.257 176.117 0.003 0.000 1.226 221 I CA 0.071 61.372 61.300 0.003 0.000 1.394 221 I CB 0.290 38.292 38.000 0.004 0.000 1.171 221 I HN 0.466 nan 8.210 nan 0.000 0.442 222 C N 2.700 122.002 119.300 0.003 0.000 2.632 222 C HA 0.134 4.594 4.460 -0.000 0.000 0.415 222 C C 0.615 175.606 174.990 0.002 0.000 1.332 222 C CA -1.040 57.980 59.018 0.003 0.000 1.874 222 C CB -1.143 26.599 27.740 0.003 0.000 2.596 222 C HN 0.469 nan 8.230 nan 0.000 0.590 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683