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 2v43_1_B DATA FIRST_RESID 26 DATA SEQUENCE ASGALLQQMN LASQSLNYEL SFISINKQGV ESLRYRHARL DNRPLAQLLQ DATA SEQUENCE MDGPRREVVQ RGNEISYFEP GLEPFTLNGD YIVDSLPSLI YTDFKRLSPY DATA SEQUENCE YDFISVGRTR IADRLCEVIR VVARDGTRYS YIVWMDTESK LPMRVDLLDR DATA SEQUENCE DGETLEQFRV IAFNVNQDIS SSMQTLAKAN LPPXXXXXXX XXXXFSWTPT DATA SEQUENCE WLPQGFSEVS SSRRPLXXXX NMPIESRLYS DGLFSFSVNV NRATPSSTDQ DATA SEQUENCE MLRTGRRTVS TSVRDNAEIT IVGELPPQTA KRIAENIKFG A 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.554 177.584 -0.051 0.000 1.274 26 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 26 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 27 S N 0.683 116.365 115.700 -0.030 0.000 2.383 27 S HA -0.046 4.424 4.470 0.000 0.000 0.229 27 S C 1.961 176.458 174.600 -0.171 0.000 1.030 27 S CA 1.915 60.074 58.200 -0.068 0.000 1.002 27 S CB -0.453 62.753 63.200 0.009 0.000 0.829 27 S HN 0.996 nan 8.310 nan 0.000 0.467 28 G N 1.068 109.821 108.800 -0.079 0.000 2.422 28 G HA2 -0.040 3.921 3.960 0.000 0.000 0.218 28 G HA3 -0.040 3.921 3.960 0.000 0.000 0.218 28 G C 1.541 176.267 174.900 -0.290 0.000 1.146 28 G CA 0.867 45.811 45.100 -0.259 0.000 0.769 28 G HN 0.573 nan 8.290 nan 0.000 0.547 29 A N 0.513 123.242 122.820 -0.152 0.000 1.898 29 A HA 0.101 4.421 4.320 0.000 0.000 0.216 29 A C 2.327 179.806 177.584 -0.175 0.000 1.181 29 A CA 1.197 53.157 52.037 -0.129 0.000 0.620 29 A CB -0.350 18.606 19.000 -0.073 0.000 0.819 29 A HN 0.276 nan 8.150 nan 0.000 0.442 30 L N -0.302 120.801 121.223 -0.201 0.000 2.046 30 L HA -0.122 4.219 4.340 0.000 0.000 0.208 30 L C 2.493 179.174 176.870 -0.314 0.000 1.077 30 L CA 1.461 56.172 54.840 -0.215 0.000 0.747 30 L CB -1.364 40.579 42.059 -0.194 0.000 0.896 30 L HN 0.386 nan 8.230 nan 0.000 0.432 31 L N -1.345 119.569 121.223 -0.514 0.000 2.093 31 L HA -0.228 4.112 4.340 0.000 0.000 0.208 31 L C 2.590 179.118 176.870 -0.570 0.000 1.085 31 L CA 0.914 55.252 54.840 -0.838 0.000 0.755 31 L CB -0.380 40.666 42.059 -1.690 0.000 0.904 31 L HN 0.338 nan 8.230 nan 0.000 0.435 32 Q N -0.431 119.165 119.800 -0.339 0.000 2.084 32 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 32 Q C 2.276 178.225 176.000 -0.085 0.000 0.978 32 Q CA 1.511 57.271 55.803 -0.071 0.000 0.844 32 Q CB -0.109 28.598 28.738 -0.052 0.000 0.898 32 Q HN 0.536 nan 8.270 nan 0.000 0.426 33 Q N 0.085 119.811 119.800 -0.124 0.000 2.124 33 Q HA -0.178 4.163 4.340 0.000 0.000 0.202 33 Q C 2.078 178.009 176.000 -0.115 0.000 0.977 33 Q CA 1.328 57.070 55.803 -0.102 0.000 0.850 33 Q CB -0.151 28.527 28.738 -0.099 0.000 0.901 33 Q HN 0.447 nan 8.270 nan 0.000 0.429 34 M N 0.584 120.089 119.600 -0.159 0.000 2.086 34 M HA -0.245 4.235 4.480 0.000 0.000 0.261 34 M C 1.784 177.976 176.300 -0.180 0.000 1.067 34 M CA 1.928 57.124 55.300 -0.175 0.000 1.116 34 M CB -0.189 32.281 32.600 -0.216 0.000 1.348 34 M HN 0.178 nan 8.290 nan 0.000 0.407 35 N N 0.060 118.680 118.700 -0.134 0.000 2.036 35 N HA -0.218 4.522 4.740 0.000 0.000 0.195 35 N C 1.674 177.107 175.510 -0.129 0.000 1.037 35 N CA 2.039 55.003 53.050 -0.144 0.000 0.855 35 N CB -0.233 38.236 38.487 -0.030 0.000 1.033 35 N HN 0.420 nan 8.380 nan 0.000 0.423 36 L N -0.081 121.096 121.223 -0.076 0.000 2.093 36 L HA -0.059 4.282 4.340 0.000 0.000 0.208 36 L C 2.633 179.483 176.870 -0.033 0.000 1.085 36 L CA 1.015 55.832 54.840 -0.039 0.000 0.755 36 L CB -0.595 41.449 42.059 -0.024 0.000 0.904 36 L HN 0.319 nan 8.230 nan 0.000 0.435 37 A N -0.499 122.282 122.820 -0.065 0.000 1.933 37 A HA -0.174 4.146 4.320 0.000 0.000 0.218 37 A C 2.463 180.004 177.584 -0.073 0.000 1.175 37 A CA 1.957 53.958 52.037 -0.060 0.000 0.628 37 A CB -0.536 18.408 19.000 -0.094 0.000 0.814 37 A HN 0.379 nan 8.150 nan 0.000 0.444 38 S N -0.244 115.365 115.700 -0.152 0.000 2.447 38 S HA -0.125 4.345 4.470 0.000 0.000 0.233 38 S C 1.857 176.378 174.600 -0.132 0.000 1.006 38 S CA 1.269 59.367 58.200 -0.170 0.000 0.957 38 S CB -0.146 62.864 63.200 -0.317 0.000 0.773 38 S HN 0.691 nan 8.310 nan 0.000 0.507 39 Q N 0.151 119.927 119.800 -0.040 0.000 2.391 39 Q HA 0.132 4.472 4.340 0.000 0.000 0.211 39 Q C 2.087 178.272 176.000 0.308 0.000 0.908 39 Q CA 1.014 56.864 55.803 0.079 0.000 0.920 39 Q CB 0.155 28.951 28.738 0.097 0.000 1.056 39 Q HN 0.654 nan 8.270 nan 0.000 0.523 40 S N -0.693 115.145 115.700 0.230 0.000 2.524 40 S HA 0.200 4.671 4.470 0.000 0.000 0.222 40 S C 0.907 175.646 174.600 0.231 0.000 1.040 40 S CA -0.372 57.953 58.200 0.207 0.000 0.915 40 S CB 0.073 63.337 63.200 0.108 0.000 0.831 40 S HN 0.049 nan 8.310 nan 0.000 0.492 41 L N 2.435 123.838 121.223 0.300 0.000 2.439 41 L HA 0.472 4.812 4.340 0.000 0.000 0.261 41 L C -0.444 176.680 176.870 0.423 0.000 1.153 41 L CA -0.875 54.153 54.840 0.313 0.000 0.808 41 L CB 0.232 42.450 42.059 0.266 0.000 1.126 41 L HN 0.161 nan 8.230 nan 0.000 0.460 42 N N 1.281 120.121 118.700 0.234 0.000 2.426 42 N HA 0.514 5.254 4.740 0.000 0.000 0.275 42 N C -1.111 174.497 175.510 0.163 0.000 1.019 42 N CA -0.283 52.815 53.050 0.081 0.000 0.941 42 N CB 1.308 39.788 38.487 -0.012 0.000 1.123 42 N HN 0.495 nan 8.380 nan 0.000 0.486 43 Y N -1.684 118.616 120.300 0.001 0.000 2.677 43 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 43 Y C -1.119 174.751 175.900 -0.050 0.000 1.196 43 Y CA -1.280 56.784 58.100 -0.060 0.000 1.059 43 Y CB 1.294 39.711 38.460 -0.072 0.000 1.315 43 Y HN 0.395 nan 8.280 nan 0.000 0.455 44 E N 2.164 122.429 120.200 0.109 0.000 2.256 44 E HA 0.671 5.021 4.350 0.000 0.000 0.268 44 E C -2.201 174.522 176.600 0.206 0.000 0.877 44 E CA -0.871 55.585 56.400 0.094 0.000 0.757 44 E CB 1.740 31.447 29.700 0.012 0.000 1.183 44 E HN 0.784 nan 8.360 nan 0.000 0.418 45 L N 3.048 124.484 121.223 0.355 0.000 2.349 45 L HA 0.435 4.775 4.340 0.000 0.000 0.278 45 L C -0.422 176.704 176.870 0.427 0.000 0.996 45 L CA -0.910 54.181 54.840 0.417 0.000 0.825 45 L CB 2.078 44.466 42.059 0.549 0.000 1.243 45 L HN 0.433 nan 8.230 nan 0.000 0.412 46 S N 3.527 119.395 115.700 0.280 0.000 2.452 46 S HA 0.671 5.141 4.470 0.000 0.000 0.284 46 S C -0.577 174.154 174.600 0.217 0.000 1.171 46 S CA -0.417 57.890 58.200 0.179 0.000 1.064 46 S CB 0.230 63.482 63.200 0.087 0.000 0.967 46 S HN 0.425 nan 8.310 nan 0.000 0.484 47 F N 2.319 122.285 119.950 0.026 0.000 2.650 47 F HA 0.832 5.359 4.527 0.000 0.000 0.320 47 F C -0.942 174.821 175.800 -0.062 0.000 1.091 47 F CA -1.626 56.319 58.000 -0.091 0.000 0.962 47 F CB 0.998 39.868 39.000 -0.215 0.000 1.363 47 F HN 0.431 nan 8.300 nan 0.000 0.482 48 I N 0.277 120.896 120.570 0.080 0.000 2.646 48 I HA 0.744 4.915 4.170 0.000 0.000 0.299 48 I C -0.993 175.242 176.117 0.197 0.000 1.036 48 I CA -0.844 60.474 61.300 0.029 0.000 1.074 48 I CB 2.051 40.044 38.000 -0.011 0.000 1.258 48 I HN 0.730 nan 8.210 nan 0.000 0.430 49 S N 6.467 122.271 115.700 0.173 0.000 2.566 49 S HA 0.647 5.117 4.470 0.000 0.000 0.324 49 S C -0.760 173.921 174.600 0.135 0.000 1.081 49 S CA -0.613 57.729 58.200 0.237 0.000 1.105 49 S CB 0.380 63.763 63.200 0.304 0.000 0.981 49 S HN 0.570 nan 8.310 nan 0.000 0.464 50 I N 5.417 126.059 120.570 0.119 0.000 2.354 50 I HA 0.486 4.656 4.170 0.000 0.000 0.292 50 I C -0.056 176.112 176.117 0.084 0.000 0.989 50 I CA -0.595 60.752 61.300 0.077 0.000 1.188 50 I CB 1.428 39.456 38.000 0.047 0.000 1.342 50 I HN 0.824 nan 8.210 nan 0.000 0.457 51 N N 4.189 122.930 118.700 0.068 0.000 3.439 51 N HA 0.304 5.044 4.740 0.000 0.000 0.313 51 N C -0.097 175.439 175.510 0.044 0.000 1.598 51 N CA -0.934 52.152 53.050 0.060 0.000 0.830 51 N CB 0.653 39.184 38.487 0.073 0.000 1.849 51 N HN 0.179 nan 8.380 nan 0.000 0.598 52 K N -0.966 119.457 120.400 0.037 0.000 2.283 52 K HA -0.029 4.292 4.320 0.000 0.000 0.202 52 K C 0.840 177.459 176.600 0.031 0.000 1.048 52 K CA 1.129 57.434 56.287 0.029 0.000 0.948 52 K CB -0.078 32.437 32.500 0.024 0.000 0.742 52 K HN 0.404 nan 8.250 nan 0.000 0.458 53 Q N -0.631 119.192 119.800 0.038 0.000 2.230 53 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 53 Q C 0.766 176.787 176.000 0.034 0.000 0.963 53 Q CA 0.887 56.712 55.803 0.037 0.000 0.866 53 Q CB 0.616 29.382 28.738 0.046 0.000 0.931 53 Q HN 0.427 nan 8.270 nan 0.000 0.452 54 G N -1.909 106.912 108.800 0.036 0.000 2.302 54 G HA2 0.065 4.025 3.960 0.000 0.000 0.276 54 G HA3 0.065 4.025 3.960 0.000 0.000 0.276 54 G C -1.690 173.230 174.900 0.034 0.000 1.316 54 G CA -0.591 44.527 45.100 0.030 0.000 0.988 54 G HN -0.090 nan 8.290 nan 0.000 0.479 55 V N 0.908 120.837 119.914 0.025 0.000 2.417 55 V HA 0.671 4.791 4.120 0.000 0.000 0.291 55 V C 0.057 176.160 176.094 0.016 0.000 1.024 55 V CA -0.405 61.909 62.300 0.023 0.000 0.861 55 V CB 1.436 33.264 31.823 0.010 0.000 0.985 55 V HN 0.851 nan 8.190 nan 0.000 0.436 56 E N 2.905 123.117 120.200 0.020 0.000 2.171 56 E HA 0.505 4.855 4.350 0.000 0.000 0.271 56 E C -0.834 175.733 176.600 -0.055 0.000 0.916 56 E CA -0.444 55.956 56.400 -0.000 0.000 0.774 56 E CB 1.547 31.264 29.700 0.028 0.000 1.128 56 E HN 0.648 nan 8.360 nan 0.000 0.403 57 S N 4.508 120.159 115.700 -0.081 0.000 2.475 57 S HA 0.412 4.882 4.470 0.000 0.000 0.281 57 S C -0.730 173.740 174.600 -0.217 0.000 1.198 57 S CA -0.678 57.436 58.200 -0.143 0.000 1.063 57 S CB 0.429 63.577 63.200 -0.088 0.000 0.972 57 S HN 0.368 nan 8.310 nan 0.000 0.486 58 L N 2.646 123.609 121.223 -0.432 0.000 2.350 58 L HA 0.620 4.960 4.340 0.000 0.000 0.260 58 L C -0.020 176.583 176.870 -0.445 0.000 1.015 58 L CA -0.547 53.980 54.840 -0.522 0.000 0.821 58 L CB 1.890 43.376 42.059 -0.956 0.000 1.370 58 L HN 0.597 nan 8.230 nan 0.000 0.416 59 R N 0.964 121.377 120.500 -0.145 0.000 2.575 59 R HA 0.481 4.821 4.340 0.000 0.000 0.293 59 R C -2.023 174.439 176.300 0.271 0.000 0.983 59 R CA -0.580 55.561 56.100 0.068 0.000 0.887 59 R CB 1.926 32.249 30.300 0.038 0.000 1.184 59 R HN 0.558 nan 8.270 nan 0.000 0.445 60 Y N 3.773 124.254 120.300 0.303 0.000 2.331 60 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 60 Y C -1.087 174.912 175.900 0.166 0.000 0.960 60 Y CA -0.756 57.529 58.100 0.309 0.000 1.130 60 Y CB 1.288 40.057 38.460 0.514 0.000 1.164 60 Y HN 0.516 nan 8.280 nan 0.000 0.458 61 R N 4.062 124.266 120.500 -0.493 0.000 2.514 61 R HA 0.411 4.751 4.340 0.000 0.000 0.301 61 R C -1.631 174.159 176.300 -0.850 0.000 0.962 61 R CA -1.024 54.765 56.100 -0.519 0.000 0.882 61 R CB 1.604 31.730 30.300 -0.289 0.000 1.143 61 R HN 0.766 nan 8.270 nan 0.000 0.452 62 H N 0.537 119.044 119.070 -0.939 0.000 2.806 62 H HA 0.744 5.300 4.556 0.000 0.000 0.367 62 H C -1.729 173.283 175.328 -0.527 0.000 1.136 62 H CA -0.443 55.118 56.048 -0.811 0.000 1.178 62 H CB 1.875 31.040 29.762 -0.995 0.000 1.718 62 H HN 0.758 nan 8.280 nan 0.000 0.540 63 A N 4.041 126.312 122.820 -0.914 0.000 2.609 63 A HA 0.660 4.980 4.320 0.000 0.000 0.291 63 A C -1.413 175.832 177.584 -0.566 0.000 1.096 63 A CA -0.876 50.829 52.037 -0.553 0.000 0.684 63 A CB 1.759 20.573 19.000 -0.311 0.000 1.282 63 A HN 0.721 nan 8.150 nan 0.000 0.412 64 R N 0.583 120.926 120.500 -0.262 0.000 2.388 64 R HA 0.575 4.915 4.340 0.000 0.000 0.314 64 R C -1.975 174.270 176.300 -0.091 0.000 0.959 64 R CA -0.553 55.461 56.100 -0.144 0.000 0.851 64 R CB 1.234 31.517 30.300 -0.028 0.000 1.168 64 R HN 0.614 nan 8.270 nan 0.000 0.472 65 L N 4.293 125.465 121.223 -0.086 0.000 2.325 65 L HA 0.384 4.724 4.340 0.000 0.000 0.281 65 L C -0.840 176.008 176.870 -0.038 0.000 1.004 65 L CA 0.163 54.967 54.840 -0.059 0.000 0.823 65 L CB 1.487 43.505 42.059 -0.068 0.000 1.236 65 L HN 0.803 nan 8.230 nan 0.000 0.415 66 D N 3.188 123.573 120.400 -0.025 0.000 2.708 66 D HA -0.291 4.350 4.640 0.000 0.000 0.236 66 D C 0.490 176.785 176.300 -0.009 0.000 1.146 66 D CA 1.283 55.274 54.000 -0.015 0.000 0.662 66 D CB -1.323 39.468 40.800 -0.016 0.000 1.059 66 D HN 0.934 nan 8.370 nan 0.000 0.428 67 N N -1.327 117.371 118.700 -0.005 0.000 2.741 67 N HA -0.275 4.465 4.740 0.000 0.000 0.251 67 N C -0.716 174.798 175.510 0.008 0.000 1.112 67 N CA 0.944 53.999 53.050 0.007 0.000 0.750 67 N CB -0.167 38.326 38.487 0.011 0.000 1.119 67 N HN 0.405 nan 8.380 nan 0.000 0.561 68 R N 0.371 120.866 120.500 -0.008 0.000 2.437 68 R HA 0.381 4.721 4.340 0.000 0.000 0.310 68 R C -2.466 173.815 176.300 -0.031 0.000 0.955 68 R CA -1.810 54.285 56.100 -0.009 0.000 0.851 68 R CB 1.364 31.654 30.300 -0.017 0.000 1.161 68 R HN 0.011 nan 8.270 nan 0.000 0.446 69 P HA 0.030 nan 4.420 nan 0.000 0.267 69 P C -1.022 176.224 177.300 -0.091 0.000 1.205 69 P CA -0.207 62.875 63.100 -0.029 0.000 0.765 69 P CB 0.794 32.567 31.700 0.121 0.000 0.828 70 L N 3.212 124.295 121.223 -0.233 0.000 2.365 70 L HA 0.787 5.127 4.340 0.000 0.000 0.273 70 L C -0.002 176.714 176.870 -0.257 0.000 1.000 70 L CA -0.687 54.030 54.840 -0.204 0.000 0.819 70 L CB 1.426 43.356 42.059 -0.214 0.000 1.284 70 L HN 0.548 nan 8.230 nan 0.000 0.418 71 A N 3.282 126.008 122.820 -0.157 0.000 2.604 71 A HA 0.756 5.077 4.320 0.000 0.000 0.295 71 A C -1.594 175.904 177.584 -0.142 0.000 1.067 71 A CA -0.505 51.421 52.037 -0.185 0.000 0.683 71 A CB 2.076 21.087 19.000 0.018 0.000 1.281 71 A HN 0.563 nan 8.150 nan 0.000 0.407 72 Q N 1.078 120.756 119.800 -0.204 0.000 2.305 72 Q HA 0.593 4.933 4.340 0.000 0.000 0.271 72 Q C -2.385 173.623 176.000 0.014 0.000 1.046 72 Q CA -0.727 55.022 55.803 -0.090 0.000 0.798 72 Q CB 1.976 30.645 28.738 -0.115 0.000 1.286 72 Q HN 0.847 nan 8.270 nan 0.000 0.435 73 L N 5.133 126.433 121.223 0.128 0.000 2.294 73 L HA 0.474 4.814 4.340 0.000 0.000 0.283 73 L C -1.776 175.163 176.870 0.116 0.000 1.015 73 L CA -0.478 54.502 54.840 0.233 0.000 0.831 73 L CB 1.352 43.589 42.059 0.298 0.000 1.217 73 L HN 0.658 nan 8.230 nan 0.000 0.420 74 L N 4.120 125.394 121.223 0.086 0.000 2.317 74 L HA 0.554 4.894 4.340 0.000 0.000 0.281 74 L C -0.441 176.436 176.870 0.013 0.000 1.024 74 L CA -0.017 54.844 54.840 0.035 0.000 0.810 74 L CB 1.762 43.825 42.059 0.006 0.000 1.240 74 L HN 0.770 nan 8.230 nan 0.000 0.427 75 Q N 3.413 123.222 119.800 0.015 0.000 2.314 75 Q HA 0.334 4.674 4.340 0.000 0.000 0.259 75 Q C -0.109 175.886 176.000 -0.009 0.000 0.951 75 Q CA -0.331 55.471 55.803 -0.001 0.000 0.909 75 Q CB 1.259 30.015 28.738 0.029 0.000 1.236 75 Q HN 0.736 nan 8.270 nan 0.000 0.444 76 M N 1.424 121.007 119.600 -0.028 0.000 2.538 76 M HA 0.260 4.740 4.480 0.000 0.000 0.259 76 M C -0.811 175.477 176.300 -0.020 0.000 1.217 76 M CA 0.495 55.775 55.300 -0.032 0.000 1.131 76 M CB 0.419 32.986 32.600 -0.055 0.000 1.382 76 M HN 0.533 nan 8.290 nan 0.000 0.520 77 D N -0.112 120.278 120.400 -0.016 0.000 2.340 77 D HA 0.626 5.266 4.640 0.000 0.000 0.240 77 D C 0.711 177.013 176.300 0.003 0.000 1.001 77 D CA 0.549 54.544 54.000 -0.007 0.000 0.888 77 D CB 1.413 42.208 40.800 -0.009 0.000 1.310 77 D HN 0.329 nan 8.370 nan 0.000 0.474 78 G N 1.462 110.266 108.800 0.007 0.000 2.553 78 G HA2 -0.180 3.780 3.960 0.000 0.000 0.242 78 G HA3 -0.180 3.780 3.960 0.000 0.000 0.242 78 G C -2.216 172.695 174.900 0.018 0.000 1.277 78 G CA -0.971 44.138 45.100 0.014 0.000 0.910 78 G HN 0.541 nan 8.290 nan 0.000 0.576 79 P HA 0.340 nan 4.420 nan 0.000 0.267 79 P C 0.223 177.545 177.300 0.036 0.000 1.200 79 P CA -0.084 63.035 63.100 0.032 0.000 0.772 79 P CB 0.349 32.074 31.700 0.041 0.000 0.855 80 R N 3.266 123.787 120.500 0.036 0.000 3.247 80 R HA 0.085 4.425 4.340 0.000 0.000 0.212 80 R C -0.017 176.319 176.300 0.060 0.000 1.604 80 R CA -0.098 56.024 56.100 0.036 0.000 1.279 80 R CB -0.299 30.014 30.300 0.023 0.000 1.277 80 R HN 0.410 nan 8.270 nan 0.000 0.669 81 R N 2.276 122.817 120.500 0.069 0.000 2.265 81 R HA 0.083 4.423 4.340 0.000 0.000 0.314 81 R C -0.111 176.245 176.300 0.092 0.000 1.053 81 R CA -0.154 56.005 56.100 0.098 0.000 0.931 81 R CB 1.012 31.375 30.300 0.105 0.000 1.024 81 R HN 0.547 nan 8.270 nan 0.000 0.457 82 E N 0.931 121.205 120.200 0.123 0.000 2.340 82 E HA 0.471 4.821 4.350 0.000 0.000 0.273 82 E C -1.434 175.235 176.600 0.115 0.000 0.891 82 E CA -1.016 55.442 56.400 0.098 0.000 0.757 82 E CB 1.976 31.699 29.700 0.038 0.000 1.231 82 E HN 0.193 nan 8.360 nan 0.000 0.439 83 V N 2.248 122.177 119.914 0.025 0.000 2.487 83 V HA 0.492 4.612 4.120 0.000 0.000 0.298 83 V C -0.522 175.530 176.094 -0.070 0.000 1.028 83 V CA -0.818 61.396 62.300 -0.142 0.000 0.860 83 V CB 1.459 33.123 31.823 -0.264 0.000 0.991 83 V HN 0.645 nan 8.190 nan 0.000 0.427 84 V N 4.063 123.934 119.914 -0.071 0.000 2.715 84 V HA 0.568 4.688 4.120 0.000 0.000 0.310 84 V C -0.348 175.708 176.094 -0.064 0.000 1.054 84 V CA -0.604 61.675 62.300 -0.036 0.000 0.928 84 V CB 1.929 33.756 31.823 0.006 0.000 1.007 84 V HN 0.982 nan 8.190 nan 0.000 0.437 85 Q N 3.529 123.309 119.800 -0.034 0.000 2.331 85 Q HA 0.629 4.969 4.340 0.000 0.000 0.267 85 Q C -0.821 175.166 176.000 -0.022 0.000 1.006 85 Q CA -0.768 55.024 55.803 -0.017 0.000 0.818 85 Q CB 1.719 30.477 28.738 0.034 0.000 1.276 85 Q HN 0.702 nan 8.270 nan 0.000 0.450 86 R N 3.179 123.670 120.500 -0.015 0.000 2.412 86 R HA 0.402 4.742 4.340 0.000 0.000 0.304 86 R C 0.424 176.720 176.300 -0.006 0.000 1.066 86 R CA 0.679 56.768 56.100 -0.018 0.000 0.923 86 R CB 0.711 31.002 30.300 -0.015 0.000 1.156 86 R HN 1.028 nan 8.270 nan 0.000 0.513 87 G N 3.497 112.295 108.800 -0.003 0.000 4.230 87 G HA2 -0.445 3.515 3.960 0.000 0.000 0.340 87 G HA3 -0.445 3.515 3.960 0.000 0.000 0.340 87 G C 0.655 175.567 174.900 0.019 0.000 1.315 87 G CA 0.927 46.033 45.100 0.010 0.000 1.033 87 G HN 0.566 nan 8.290 nan 0.000 0.741 88 N N 1.356 120.063 118.700 0.011 0.000 2.067 88 N HA 0.192 4.932 4.740 0.000 0.000 0.227 88 N C -0.392 175.121 175.510 0.006 0.000 1.348 88 N CA 0.597 53.653 53.050 0.009 0.000 0.879 88 N CB 0.804 39.297 38.487 0.009 0.000 1.109 88 N HN 0.679 nan 8.380 nan 0.000 0.501 89 E N 0.858 121.061 120.200 0.006 0.000 2.130 89 E HA 0.276 4.626 4.350 0.000 0.000 0.284 89 E C -0.341 176.253 176.600 -0.011 0.000 1.018 89 E CA -0.375 56.029 56.400 0.008 0.000 0.817 89 E CB 1.513 31.220 29.700 0.011 0.000 1.078 89 E HN 0.194 nan 8.360 nan 0.000 0.396 90 I N 2.778 123.334 120.570 -0.022 0.000 2.505 90 I HA 0.001 4.172 4.170 0.000 0.000 0.287 90 I C -0.007 176.011 176.117 -0.165 0.000 1.104 90 I CA 0.269 61.508 61.300 -0.102 0.000 1.387 90 I CB 0.317 38.246 38.000 -0.118 0.000 1.404 90 I HN 0.301 nan 8.210 nan 0.000 0.528 91 S N 5.788 121.324 115.700 -0.274 0.000 2.451 91 S HA 0.565 5.035 4.470 0.000 0.000 0.301 91 S C -0.819 173.415 174.600 -0.611 0.000 1.116 91 S CA -0.640 57.355 58.200 -0.341 0.000 1.093 91 S CB 0.772 63.897 63.200 -0.126 0.000 1.017 91 S HN 0.283 nan 8.310 nan 0.000 0.482 92 Y N 1.597 121.396 120.300 -0.834 0.000 2.331 92 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 92 Y C -0.510 174.893 175.900 -0.828 0.000 0.992 92 Y CA -0.906 56.745 58.100 -0.747 0.000 1.121 92 Y CB 0.818 38.633 38.460 -1.076 0.000 1.184 92 Y HN 0.558 nan 8.280 nan 0.000 0.469 93 F N 1.510 121.425 119.950 -0.058 0.000 2.520 93 F HA 0.560 5.088 4.527 0.000 0.000 0.322 93 F C -0.325 175.493 175.800 0.030 0.000 1.103 93 F CA -0.987 57.003 58.000 -0.015 0.000 0.926 93 F CB 2.271 41.250 39.000 -0.034 0.000 1.154 93 F HN 0.390 nan 8.300 nan 0.000 0.453 94 E N 3.721 124.047 120.200 0.209 0.000 2.406 94 E HA 0.333 4.683 4.350 0.000 0.000 0.297 94 E C -2.955 173.721 176.600 0.126 0.000 0.917 94 E CA -2.099 54.390 56.400 0.149 0.000 0.795 94 E CB 1.932 31.713 29.700 0.134 0.000 1.285 94 E HN 0.161 nan 8.360 nan 0.000 0.400 95 P HA 0.127 nan 4.420 nan 0.000 0.265 95 P C 0.656 177.999 177.300 0.071 0.000 1.193 95 P CA 1.490 64.638 63.100 0.080 0.000 0.765 95 P CB 0.790 32.526 31.700 0.059 0.000 0.823 96 G N 1.064 109.904 108.800 0.066 0.000 2.320 96 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 96 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 96 G C -0.145 174.791 174.900 0.060 0.000 1.033 96 G CA -0.184 44.949 45.100 0.055 0.000 0.620 96 G HN 0.466 nan 8.290 nan 0.000 0.517 97 L N 0.539 121.807 121.223 0.076 0.000 2.387 97 L HA 0.780 5.120 4.340 0.000 0.000 0.266 97 L C 0.388 177.314 176.870 0.094 0.000 1.059 97 L CA -0.992 53.897 54.840 0.083 0.000 0.801 97 L CB 1.444 43.563 42.059 0.101 0.000 1.223 97 L HN 0.217 nan 8.230 nan 0.000 0.456 98 E N 3.007 123.264 120.200 0.096 0.000 2.152 98 E HA 0.286 4.637 4.350 0.000 0.000 0.285 98 E C -2.302 174.373 176.600 0.125 0.000 1.043 98 E CA -1.818 54.638 56.400 0.094 0.000 0.839 98 E CB 0.534 30.276 29.700 0.070 0.000 1.069 98 E HN 0.193 nan 8.360 nan 0.000 0.399 99 P HA 0.050 nan 4.420 nan 0.000 0.265 99 P C -0.927 176.331 177.300 -0.070 0.000 1.193 99 P CA 0.242 63.205 63.100 -0.228 0.000 0.765 99 P CB 0.006 31.477 31.700 -0.382 0.000 0.823 100 F N -1.284 118.530 119.950 -0.228 0.000 2.613 100 F HA 0.671 5.198 4.527 0.000 0.000 0.310 100 F C -0.932 174.841 175.800 -0.045 0.000 1.085 100 F CA -0.923 57.011 58.000 -0.111 0.000 0.945 100 F CB 1.344 40.297 39.000 -0.079 0.000 1.298 100 F HN 0.033 nan 8.300 nan 0.000 0.455 101 T N 4.242 118.871 114.554 0.125 0.000 2.792 101 T HA 0.682 5.032 4.350 0.000 0.000 0.280 101 T C -0.403 174.406 174.700 0.183 0.000 0.990 101 T CA -0.526 61.622 62.100 0.080 0.000 0.960 101 T CB 1.179 70.063 68.868 0.028 0.000 0.939 101 T HN 0.569 nan 8.240 nan 0.000 0.439 102 L N 2.482 123.829 121.223 0.207 0.000 2.298 102 L HA 0.622 4.962 4.340 0.000 0.000 0.268 102 L C 0.319 177.249 176.870 0.099 0.000 1.010 102 L CA -1.405 53.539 54.840 0.175 0.000 0.812 102 L CB 1.025 43.223 42.059 0.231 0.000 1.331 102 L HN 0.426 nan 8.230 nan 0.000 0.450 103 N N 0.291 119.029 118.700 0.064 0.000 2.479 103 N HA 0.645 5.386 4.740 0.000 0.000 0.285 103 N C -0.329 175.186 175.510 0.009 0.000 1.075 103 N CA 0.057 53.124 53.050 0.028 0.000 0.967 103 N CB 1.854 40.349 38.487 0.014 0.000 1.137 103 N HN 0.805 nan 8.380 nan 0.000 0.472 104 G N 0.434 109.225 108.800 -0.016 0.000 2.489 104 G HA2 0.115 4.075 3.960 0.000 0.000 0.291 104 G HA3 0.115 4.075 3.960 0.000 0.000 0.291 104 G C -0.367 174.489 174.900 -0.074 0.000 1.487 104 G CA -0.436 44.622 45.100 -0.070 0.000 0.795 104 G HN 0.319 nan 8.290 nan 0.000 0.513 105 D N -1.060 119.261 120.400 -0.133 0.000 2.240 105 D HA 0.150 4.791 4.640 0.000 0.000 0.206 105 D C 0.431 176.758 176.300 0.044 0.000 0.963 105 D CA 1.698 55.676 54.000 -0.036 0.000 0.863 105 D CB 0.241 41.046 40.800 0.008 0.000 0.973 105 D HN 0.528 nan 8.370 nan 0.000 0.501 106 Y N -1.888 118.313 120.300 -0.165 0.000 2.670 106 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 106 Y C -0.887 174.961 175.900 -0.086 0.000 1.185 106 Y CA -1.443 56.554 58.100 -0.171 0.000 1.053 106 Y CB 0.552 38.710 38.460 -0.504 0.000 1.298 106 Y HN -0.373 nan 8.280 nan 0.000 0.459 107 I N 3.853 124.520 120.570 0.162 0.000 2.452 107 I HA 0.260 4.430 4.170 0.000 0.000 0.287 107 I C 0.369 176.571 176.117 0.141 0.000 1.079 107 I CA -0.791 60.575 61.300 0.112 0.000 1.387 107 I CB 0.832 38.943 38.000 0.185 0.000 1.404 107 I HN 0.599 nan 8.210 nan 0.000 0.522 108 V N 3.558 123.506 119.914 0.056 0.000 2.715 108 V HA 0.207 4.327 4.120 0.000 0.000 0.299 108 V C 0.396 176.593 176.094 0.172 0.000 1.054 108 V CA -0.527 61.831 62.300 0.095 0.000 1.077 108 V CB 0.945 32.786 31.823 0.031 0.000 0.972 108 V HN 0.935 nan 8.190 nan 0.000 0.484 109 D N 1.641 122.157 120.400 0.192 0.000 2.870 109 D HA -0.172 4.468 4.640 0.000 0.000 0.228 109 D C 0.758 177.210 176.300 0.253 0.000 1.147 109 D CA 1.312 55.439 54.000 0.212 0.000 0.757 109 D CB -1.276 39.646 40.800 0.204 0.000 1.091 109 D HN 0.805 nan 8.370 nan 0.000 0.429 110 S N -1.251 114.565 115.700 0.193 0.000 3.145 110 S HA 0.342 4.812 4.470 0.000 0.000 0.174 110 S C 0.467 174.983 174.600 -0.140 0.000 0.981 110 S CA -0.407 57.860 58.200 0.112 0.000 1.620 110 S CB 0.400 63.603 63.200 0.004 0.000 0.569 110 S HN 0.116 nan 8.310 nan 0.000 0.523 111 L N 2.807 123.744 121.223 -0.477 0.000 2.467 111 L HA 0.338 4.678 4.340 0.000 0.000 0.270 111 L C -2.202 174.408 176.870 -0.433 0.000 1.205 111 L CA -1.397 53.032 54.840 -0.685 0.000 0.828 111 L CB -0.824 40.836 42.059 -0.665 0.000 1.101 111 L HN 0.293 nan 8.230 nan 0.000 0.479 112 P HA 0.045 nan 4.420 nan 0.000 0.266 112 P C 0.568 177.751 177.300 -0.195 0.000 1.195 112 P CA 0.029 62.940 63.100 -0.314 0.000 0.768 112 P CB 0.401 31.873 31.700 -0.379 0.000 0.838 113 S N 3.845 119.547 115.700 0.003 0.000 2.402 113 S HA -0.200 4.270 4.470 0.000 0.000 0.233 113 S C 1.826 176.348 174.600 -0.130 0.000 1.030 113 S CA 0.815 59.065 58.200 0.084 0.000 1.003 113 S CB -1.175 62.132 63.200 0.178 0.000 0.813 113 S HN 0.454 nan 8.310 nan 0.000 0.477 114 L N 0.805 121.839 121.223 -0.316 0.000 2.103 114 L HA -0.152 4.188 4.340 0.000 0.000 0.215 114 L C 2.103 178.712 176.870 -0.434 0.000 1.080 114 L CA 1.953 56.490 54.840 -0.506 0.000 0.764 114 L CB -0.908 40.656 42.059 -0.826 0.000 0.890 114 L HN 0.297 nan 8.230 nan 0.000 0.435 115 I N -0.669 119.587 120.570 -0.524 0.000 2.567 115 I HA -0.280 3.891 4.170 0.000 0.000 0.257 115 I C 1.665 177.286 176.117 -0.826 0.000 1.184 115 I CA 1.318 62.210 61.300 -0.679 0.000 1.451 115 I CB -0.520 36.935 38.000 -0.909 0.000 1.089 115 I HN 0.248 nan 8.210 nan 0.000 0.441 116 Y N -0.425 119.616 120.300 -0.431 0.000 2.468 116 Y HA 0.203 4.754 4.550 0.000 0.000 0.268 116 Y C 1.194 176.851 175.900 -0.404 0.000 1.177 116 Y CA -0.398 57.454 58.100 -0.413 0.000 1.265 116 Y CB -0.622 37.506 38.460 -0.553 0.000 1.103 116 Y HN -0.120 nan 8.280 nan 0.000 0.522 117 T N 0.932 115.161 114.554 -0.541 0.000 2.919 117 T HA -0.057 4.294 4.350 0.000 0.000 0.302 117 T C -0.068 174.170 174.700 -0.769 0.000 1.031 117 T CA -0.345 61.277 62.100 -0.796 0.000 1.127 117 T CB 0.509 68.534 68.868 -1.404 0.000 0.952 117 T HN 0.085 nan 8.240 nan 0.000 0.540 118 D N 1.714 121.824 120.400 -0.484 0.000 2.416 118 D HA 0.117 4.757 4.640 0.000 0.000 0.240 118 D C 0.277 176.391 176.300 -0.310 0.000 1.250 118 D CA -0.491 53.333 54.000 -0.294 0.000 0.967 118 D CB -0.333 40.376 40.800 -0.152 0.000 1.059 118 D HN 0.462 nan 8.370 nan 0.000 0.512 119 F N 1.810 121.665 119.950 -0.158 0.000 2.604 119 F HA 0.012 4.539 4.527 0.000 0.000 0.298 119 F C 2.345 178.133 175.800 -0.020 0.000 1.131 119 F CA 0.390 58.277 58.000 -0.188 0.000 1.457 119 F CB 0.137 38.876 39.000 -0.436 0.000 1.095 119 F HN 0.254 nan 8.300 nan 0.000 0.574 120 K N 0.259 120.735 120.400 0.128 0.000 2.057 120 K HA -0.147 4.174 4.320 0.000 0.000 0.206 120 K C 2.332 179.001 176.600 0.115 0.000 1.050 120 K CA 0.778 57.135 56.287 0.116 0.000 0.935 120 K CB -0.129 32.407 32.500 0.061 0.000 0.715 120 K HN 0.108 nan 8.250 nan 0.000 0.439 121 R N 0.672 121.219 120.500 0.079 0.000 2.105 121 R HA -0.141 4.199 4.340 0.000 0.000 0.239 121 R C 1.818 178.246 176.300 0.214 0.000 1.135 121 R CA 1.224 57.386 56.100 0.104 0.000 0.967 121 R CB -0.068 30.254 30.300 0.037 0.000 0.861 121 R HN 0.059 nan 8.270 nan 0.000 0.442 122 L N 0.620 121.977 121.223 0.224 0.000 2.395 122 L HA -0.037 4.303 4.340 0.000 0.000 0.218 122 L C 2.382 179.500 176.870 0.413 0.000 1.130 122 L CA 1.262 56.318 54.840 0.361 0.000 0.826 122 L CB -0.272 41.878 42.059 0.151 0.000 0.941 122 L HN 0.209 nan 8.230 nan 0.000 0.451 123 S N -0.223 115.661 115.700 0.307 0.000 2.400 123 S HA -0.087 4.383 4.470 0.000 0.000 0.232 123 S C -0.397 174.173 174.600 -0.049 0.000 1.025 123 S CA 0.921 59.221 58.200 0.168 0.000 0.993 123 S CB -1.780 61.558 63.200 0.230 0.000 0.808 123 S HN 0.297 nan 8.310 nan 0.000 0.478 124 P HA 0.065 nan 4.420 nan 0.000 0.233 124 P C 0.232 177.254 177.300 -0.463 0.000 1.167 124 P CA 0.861 63.699 63.100 -0.437 0.000 0.770 124 P CB -0.214 31.041 31.700 -0.741 0.000 0.837 125 Y N -4.212 116.129 120.300 0.068 0.000 2.430 125 Y HA 0.267 4.817 4.550 0.000 0.000 0.254 125 Y C 0.616 176.465 175.900 -0.085 0.000 1.088 125 Y CA -0.474 57.641 58.100 0.025 0.000 1.267 125 Y CB 0.180 38.695 38.460 0.091 0.000 1.204 125 Y HN -0.196 nan 8.280 nan 0.000 0.515 126 Y N 0.736 121.010 120.300 -0.042 0.000 2.509 126 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 126 Y C -0.429 175.153 175.900 -0.530 0.000 1.038 126 Y CA -1.819 56.156 58.100 -0.208 0.000 1.089 126 Y CB 1.148 39.510 38.460 -0.163 0.000 1.241 126 Y HN -0.155 nan 8.280 nan 0.000 0.468 127 D N 1.833 122.077 120.400 -0.260 0.000 2.168 127 D HA 0.320 4.960 4.640 0.000 0.000 0.246 127 D C -1.217 174.893 176.300 -0.316 0.000 1.050 127 D CA -0.109 53.703 54.000 -0.313 0.000 0.857 127 D CB 1.002 41.741 40.800 -0.100 0.000 1.169 127 D HN 0.292 nan 8.370 nan 0.000 0.453 128 F N 1.999 121.993 119.950 0.073 0.000 2.347 128 F HA 0.442 4.969 4.527 0.000 0.000 0.366 128 F C 0.416 176.207 175.800 -0.015 0.000 1.107 128 F CA -0.881 57.128 58.000 0.015 0.000 1.058 128 F CB 1.028 40.001 39.000 -0.045 0.000 1.236 128 F HN -0.019 nan 8.300 nan 0.000 0.456 129 I N 2.302 122.951 120.570 0.132 0.000 2.362 129 I HA 0.178 4.348 4.170 0.000 0.000 0.289 129 I C 0.160 176.279 176.117 0.002 0.000 0.994 129 I CA -0.649 60.680 61.300 0.048 0.000 1.158 129 I CB 1.823 39.841 38.000 0.030 0.000 1.315 129 I HN 0.455 nan 8.210 nan 0.000 0.451 130 S N 4.830 120.522 115.700 -0.013 0.000 2.488 130 S HA 0.116 4.586 4.470 0.000 0.000 0.278 130 S C 0.460 175.027 174.600 -0.055 0.000 1.259 130 S CA -0.274 57.898 58.200 -0.046 0.000 1.061 130 S CB 0.809 63.986 63.200 -0.038 0.000 0.910 130 S HN 0.528 nan 8.310 nan 0.000 0.491 131 V N 5.070 124.930 119.914 -0.090 0.000 3.380 131 V HA 0.588 4.708 4.120 0.000 0.000 0.307 131 V C 0.761 176.805 176.094 -0.082 0.000 1.434 131 V CA 1.188 63.436 62.300 -0.087 0.000 1.075 131 V CB -0.798 30.958 31.823 -0.112 0.000 0.954 131 V HN 1.282 nan 8.190 nan 0.000 0.444 132 G N 1.039 109.791 108.800 -0.080 0.000 2.378 132 G HA2 -0.011 3.949 3.960 0.000 0.000 0.198 132 G HA3 -0.011 3.949 3.960 0.000 0.000 0.198 132 G C -0.734 174.129 174.900 -0.062 0.000 1.223 132 G CA -0.385 44.681 45.100 -0.056 0.000 1.088 132 G HN 0.538 nan 8.290 nan 0.000 0.530 133 R N -0.622 119.861 120.500 -0.028 0.000 2.698 133 R HA 0.803 5.143 4.340 0.000 0.000 0.275 133 R C -0.788 175.536 176.300 0.039 0.000 1.001 133 R CA -0.175 55.922 56.100 -0.005 0.000 0.896 133 R CB 2.071 32.367 30.300 -0.007 0.000 1.218 133 R HN 0.954 nan 8.270 nan 0.000 0.462 134 T N 0.177 114.783 114.554 0.087 0.000 2.711 134 T HA 0.404 4.754 4.350 0.000 0.000 0.302 134 T C -1.308 173.452 174.700 0.100 0.000 1.373 134 T CA -0.753 61.414 62.100 0.112 0.000 1.000 134 T CB 1.537 70.518 68.868 0.190 0.000 1.483 134 T HN 0.468 nan 8.240 nan 0.000 0.499 135 R N 1.331 121.866 120.500 0.058 0.000 2.349 135 R HA 0.649 4.989 4.340 0.000 0.000 0.299 135 R C -0.676 175.610 176.300 -0.023 0.000 1.027 135 R CA -0.778 55.327 56.100 0.007 0.000 0.958 135 R CB 0.777 31.067 30.300 -0.018 0.000 1.047 135 R HN 0.387 nan 8.270 nan 0.000 0.468 136 I N 1.566 122.097 120.570 -0.064 0.000 2.582 136 I HA 0.198 4.368 4.170 0.000 0.000 0.292 136 I C 0.569 176.605 176.117 -0.136 0.000 1.066 136 I CA -0.713 60.507 61.300 -0.133 0.000 1.053 136 I CB 1.549 39.444 38.000 -0.175 0.000 1.241 136 I HN 0.889 nan 8.210 nan 0.000 0.421 137 A N 4.919 127.668 122.820 -0.118 0.000 2.748 137 A HA -0.251 4.069 4.320 0.000 0.000 0.297 137 A C 0.918 178.446 177.584 -0.094 0.000 1.508 137 A CA 1.502 53.485 52.037 -0.090 0.000 0.799 137 A CB -1.863 17.094 19.000 -0.071 0.000 1.011 137 A HN 1.060 nan 8.150 nan 0.000 0.500 138 D N -2.916 117.435 120.400 -0.081 0.000 3.041 138 D HA -0.177 4.463 4.640 0.000 0.000 0.220 138 D C 0.009 176.251 176.300 -0.096 0.000 1.157 138 D CA 1.911 55.872 54.000 -0.066 0.000 0.876 138 D CB -0.424 40.353 40.800 -0.038 0.000 1.107 138 D HN 0.830 nan 8.370 nan 0.000 0.422 139 R N 0.382 120.794 120.500 -0.146 0.000 2.562 139 R HA 0.402 4.742 4.340 0.000 0.000 0.298 139 R C -0.144 176.086 176.300 -0.116 0.000 0.961 139 R CA -1.043 54.945 56.100 -0.187 0.000 0.881 139 R CB 1.354 31.419 30.300 -0.392 0.000 1.159 139 R HN 0.129 nan 8.270 nan 0.000 0.450 140 L N 2.454 123.627 121.223 -0.083 0.000 2.453 140 L HA 0.158 4.499 4.340 0.000 0.000 0.272 140 L C -0.361 176.486 176.870 -0.037 0.000 1.182 140 L CA 0.371 55.186 54.840 -0.041 0.000 0.858 140 L CB 0.419 42.459 42.059 -0.031 0.000 1.120 140 L HN 0.642 nan 8.230 nan 0.000 0.474 141 C N 3.789 123.095 119.300 0.011 0.000 2.626 141 C HA 0.406 4.867 4.460 0.000 0.000 0.310 141 C C -0.000 174.999 174.990 0.015 0.000 1.191 141 C CA -1.148 57.891 59.018 0.034 0.000 1.517 141 C CB 2.132 29.959 27.740 0.144 0.000 2.102 141 C HN 0.666 nan 8.230 nan 0.000 0.479 142 E N 1.515 121.699 120.200 -0.027 0.000 2.289 142 E HA 0.362 4.712 4.350 0.000 0.000 0.278 142 E C -0.774 175.743 176.600 -0.139 0.000 1.032 142 E CA 0.010 56.365 56.400 -0.075 0.000 0.854 142 E CB 1.433 31.080 29.700 -0.088 0.000 1.046 142 E HN 0.462 nan 8.360 nan 0.000 0.409 143 V N 4.973 124.757 119.914 -0.218 0.000 2.398 143 V HA 0.466 4.586 4.120 0.000 0.000 0.286 143 V C 0.281 176.187 176.094 -0.314 0.000 1.026 143 V CA -0.580 61.462 62.300 -0.431 0.000 0.868 143 V CB 0.919 32.391 31.823 -0.585 0.000 0.982 143 V HN 0.488 nan 8.190 nan 0.000 0.443 144 I N 4.568 124.945 120.570 -0.323 0.000 2.534 144 I HA 0.503 4.673 4.170 0.000 0.000 0.288 144 I C -0.136 175.902 176.117 -0.131 0.000 1.077 144 I CA -0.624 60.564 61.300 -0.186 0.000 1.051 144 I CB 2.298 40.194 38.000 -0.175 0.000 1.234 144 I HN 0.475 nan 8.210 nan 0.000 0.425 145 R N 4.377 124.853 120.500 -0.040 0.000 2.254 145 R HA 0.586 4.926 4.340 0.000 0.000 0.318 145 R C -1.008 175.408 176.300 0.194 0.000 1.031 145 R CA -0.538 55.596 56.100 0.057 0.000 0.905 145 R CB 1.731 32.057 30.300 0.042 0.000 1.050 145 R HN 0.334 nan 8.270 nan 0.000 0.456 146 V N 4.947 125.042 119.914 0.302 0.000 2.313 146 V HA 0.296 4.416 4.120 0.000 0.000 0.278 146 V C -0.456 175.955 176.094 0.529 0.000 1.017 146 V CA -0.608 61.987 62.300 0.492 0.000 0.823 146 V CB 1.503 33.622 31.823 0.494 0.000 1.010 146 V HN 0.442 nan 8.190 nan 0.000 0.443 147 V N 4.032 124.216 119.914 0.449 0.000 2.531 147 V HA 0.673 4.793 4.120 0.000 0.000 0.301 147 V C 0.489 176.622 176.094 0.065 0.000 1.034 147 V CA -0.820 61.645 62.300 0.275 0.000 0.865 147 V CB 1.956 33.857 31.823 0.130 0.000 0.995 147 V HN 0.903 nan 8.190 nan 0.000 0.424 148 A N 4.562 127.251 122.820 -0.219 0.000 2.492 148 A HA 0.327 4.647 4.320 0.000 0.000 0.254 148 A C 1.273 178.712 177.584 -0.241 0.000 1.091 148 A CA -0.007 51.650 52.037 -0.634 0.000 0.768 148 A CB -0.010 18.669 19.000 -0.535 0.000 1.028 148 A HN 0.929 nan 8.150 nan 0.000 0.498 149 R N 1.037 121.419 120.500 -0.197 0.000 2.120 149 R HA -0.142 4.198 4.340 0.000 0.000 0.234 149 R C 0.952 177.229 176.300 -0.039 0.000 1.123 149 R CA 1.657 57.708 56.100 -0.082 0.000 0.975 149 R CB -0.076 30.190 30.300 -0.057 0.000 0.866 149 R HN 0.946 nan 8.270 nan 0.000 0.446 150 D N -0.779 119.604 120.400 -0.029 0.000 2.378 150 D HA -0.011 4.629 4.640 0.000 0.000 0.227 150 D C 1.053 177.366 176.300 0.021 0.000 1.012 150 D CA 0.882 54.894 54.000 0.020 0.000 0.905 150 D CB -0.147 40.691 40.800 0.064 0.000 0.895 150 D HN 0.267 nan 8.370 nan 0.000 0.532 151 G N -0.706 108.091 108.800 -0.006 0.000 2.179 151 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 151 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 151 G C 0.986 175.891 174.900 0.008 0.000 1.010 151 G CA 0.778 45.880 45.100 0.003 0.000 0.736 151 G HN 0.418 nan 8.290 nan 0.000 0.513 152 T N -1.051 113.509 114.554 0.010 0.000 3.057 152 T HA 0.261 4.612 4.350 0.000 0.000 0.254 152 T C 1.402 176.066 174.700 -0.061 0.000 1.094 152 T CA 1.026 63.141 62.100 0.024 0.000 1.088 152 T CB 0.153 69.079 68.868 0.098 0.000 0.934 152 T HN 0.467 nan 8.240 nan 0.000 0.497 153 R N -0.456 119.992 120.500 -0.086 0.000 2.902 153 R HA 0.554 4.895 4.340 0.000 0.000 0.258 153 R C -1.115 175.081 176.300 -0.173 0.000 1.071 153 R CA -0.775 55.185 56.100 -0.234 0.000 1.024 153 R CB 0.503 30.732 30.300 -0.118 0.000 1.184 153 R HN 0.058 nan 8.270 nan 0.000 0.492 154 Y N -0.174 119.899 120.300 -0.379 0.000 2.459 154 Y HA 0.172 4.722 4.550 0.000 0.000 0.349 154 Y C 0.929 176.837 175.900 0.014 0.000 1.266 154 Y CA -0.463 57.488 58.100 -0.249 0.000 1.483 154 Y CB 0.298 38.533 38.460 -0.376 0.000 1.362 154 Y HN 0.572 nan 8.280 nan 0.000 0.628 155 S N -0.635 115.221 115.700 0.259 0.000 2.671 155 S HA 0.725 5.195 4.470 0.000 0.000 0.299 155 S C -1.575 173.114 174.600 0.148 0.000 1.116 155 S CA -1.048 57.343 58.200 0.319 0.000 0.912 155 S CB 1.490 64.840 63.200 0.251 0.000 1.130 155 S HN 0.408 nan 8.310 nan 0.000 0.501 156 Y N 0.091 120.598 120.300 0.345 0.000 2.457 156 Y HA 0.597 5.147 4.550 0.000 0.000 0.333 156 Y C 0.145 176.142 175.900 0.163 0.000 1.119 156 Y CA -1.061 57.187 58.100 0.246 0.000 1.143 156 Y CB 1.220 39.808 38.460 0.213 0.000 1.230 156 Y HN 0.528 nan 8.280 nan 0.000 0.469 157 I N 3.060 123.795 120.570 0.275 0.000 2.385 157 I HA 0.443 4.614 4.170 0.000 0.000 0.294 157 I C -0.926 175.288 176.117 0.162 0.000 0.988 157 I CA -1.041 60.317 61.300 0.097 0.000 1.265 157 I CB 1.005 38.900 38.000 -0.175 0.000 1.388 157 I HN 0.157 nan 8.210 nan 0.000 0.480 158 V N 3.807 123.698 119.914 -0.038 0.000 2.495 158 V HA 0.364 4.484 4.120 0.000 0.000 0.298 158 V C -0.716 175.326 176.094 -0.086 0.000 1.031 158 V CA -0.694 61.637 62.300 0.051 0.000 0.871 158 V CB 1.605 33.393 31.823 -0.058 0.000 0.988 158 V HN 0.645 nan 8.190 nan 0.000 0.432 159 W N 5.833 127.140 121.300 0.011 0.000 2.376 159 W HA 0.639 5.299 4.660 0.000 0.000 0.312 159 W C -0.153 176.345 176.519 -0.035 0.000 1.060 159 W CA -0.623 56.714 57.345 -0.013 0.000 1.221 159 W CB 1.865 31.325 29.460 -0.001 0.000 1.281 159 W HN 0.614 nan 8.180 nan 0.000 0.456 160 M N 3.177 122.834 119.600 0.096 0.000 2.393 160 M HA 0.289 4.769 4.480 0.000 0.000 0.316 160 M C -0.607 175.688 176.300 -0.008 0.000 1.087 160 M CA -0.478 54.831 55.300 0.014 0.000 0.937 160 M CB 1.869 34.427 32.600 -0.070 0.000 1.668 160 M HN 0.225 nan 8.290 nan 0.000 0.438 161 D N 3.150 123.532 120.400 -0.030 0.000 2.450 161 D HA 0.054 4.695 4.640 0.000 0.000 0.247 161 D C 0.669 176.938 176.300 -0.052 0.000 1.162 161 D CA 0.713 54.668 54.000 -0.074 0.000 0.879 161 D CB 1.230 41.968 40.800 -0.104 0.000 1.163 161 D HN 0.765 nan 8.370 nan 0.000 0.472 162 T N 3.294 117.816 114.554 -0.054 0.000 2.720 162 T HA -0.168 4.182 4.350 0.000 0.000 0.268 162 T C 1.418 176.101 174.700 -0.028 0.000 1.037 162 T CA 1.249 63.325 62.100 -0.041 0.000 1.144 162 T CB -0.005 68.841 68.868 -0.037 0.000 0.864 162 T HN 0.488 nan 8.240 nan 0.000 0.444 163 E N 0.726 120.916 120.200 -0.016 0.000 2.014 163 E HA -0.058 4.292 4.350 0.000 0.000 0.190 163 E C 2.653 179.266 176.600 0.022 0.000 0.980 163 E CA 1.478 57.883 56.400 0.010 0.000 0.807 163 E CB -0.154 29.566 29.700 0.034 0.000 0.770 163 E HN 0.550 nan 8.360 nan 0.000 0.451 164 S N -0.134 115.597 115.700 0.053 0.000 2.470 164 S HA -0.004 4.466 4.470 0.000 0.000 0.225 164 S C 0.855 175.452 174.600 -0.005 0.000 1.006 164 S CA 0.314 58.546 58.200 0.054 0.000 0.934 164 S CB 0.198 63.483 63.200 0.141 0.000 0.778 164 S HN 0.075 nan 8.310 nan 0.000 0.517 165 K N -0.081 120.307 120.400 -0.021 0.000 3.500 165 K HA -0.116 4.204 4.320 0.000 0.000 0.313 165 K C -0.234 176.314 176.600 -0.086 0.000 1.338 165 K CA 0.578 56.827 56.287 -0.063 0.000 0.963 165 K CB -2.626 29.826 32.500 -0.080 0.000 1.267 165 K HN 0.513 nan 8.250 nan 0.000 0.448 166 L N 2.927 124.114 121.223 -0.061 0.000 2.439 166 L HA 0.159 4.499 4.340 0.000 0.000 0.269 166 L C -1.501 175.346 176.870 -0.039 0.000 1.179 166 L CA -1.626 53.149 54.840 -0.109 0.000 0.828 166 L CB 0.123 42.106 42.059 -0.127 0.000 1.106 166 L HN -0.144 nan 8.230 nan 0.000 0.467 167 P HA 0.041 nan 4.420 nan 0.000 0.271 167 P C -0.121 177.312 177.300 0.222 0.000 1.220 167 P CA -0.186 62.933 63.100 0.032 0.000 0.768 167 P CB 1.202 32.835 31.700 -0.112 0.000 0.848 168 M N 1.966 121.693 119.600 0.212 0.000 2.730 168 M HA 0.181 4.661 4.480 0.000 0.000 0.258 168 M C 0.971 177.314 176.300 0.071 0.000 1.279 168 M CA 0.841 56.218 55.300 0.129 0.000 1.183 168 M CB -0.068 32.551 32.600 0.031 0.000 1.291 168 M HN 0.408 nan 8.290 nan 0.000 0.518 169 R N 0.063 120.703 120.500 0.233 0.000 2.604 169 R HA 0.609 4.949 4.340 0.000 0.000 0.270 169 R C -2.064 174.541 176.300 0.508 0.000 1.052 169 R CA -0.271 55.937 56.100 0.180 0.000 0.902 169 R CB 2.460 32.536 30.300 -0.373 0.000 1.233 169 R HN -0.082 nan 8.270 nan 0.000 0.455 170 V N 3.383 123.597 119.914 0.501 0.000 2.567 170 V HA 0.314 4.435 4.120 0.000 0.000 0.298 170 V C -1.354 175.013 176.094 0.456 0.000 1.047 170 V CA -0.859 61.724 62.300 0.472 0.000 0.880 170 V CB 1.974 33.953 31.823 0.261 0.000 1.009 170 V HN 0.754 nan 8.190 nan 0.000 0.429 171 D N 3.645 124.360 120.400 0.524 0.000 2.217 171 D HA 0.561 5.202 4.640 0.000 0.000 0.243 171 D C -0.529 175.962 176.300 0.318 0.000 1.054 171 D CA -0.251 53.980 54.000 0.385 0.000 0.838 171 D CB 2.197 43.231 40.800 0.392 0.000 1.162 171 D HN 0.363 nan 8.370 nan 0.000 0.472 172 L N 3.209 124.523 121.223 0.152 0.000 2.275 172 L HA 0.456 4.797 4.340 0.000 0.000 0.288 172 L C -1.410 175.399 176.870 -0.103 0.000 1.046 172 L CA -0.275 54.491 54.840 -0.124 0.000 0.805 172 L CB 0.571 42.556 42.059 -0.123 0.000 1.193 172 L HN 0.302 nan 8.230 nan 0.000 0.426 173 L N 4.217 125.369 121.223 -0.120 0.000 2.329 173 L HA 0.479 4.819 4.340 0.000 0.000 0.279 173 L C -0.345 176.431 176.870 -0.157 0.000 1.014 173 L CA -1.136 53.657 54.840 -0.079 0.000 0.814 173 L CB 1.695 43.768 42.059 0.023 0.000 1.257 173 L HN 0.659 nan 8.230 nan 0.000 0.424 174 D N 1.691 121.979 120.400 -0.188 0.000 2.393 174 D HA 0.056 4.696 4.640 0.000 0.000 0.246 174 D C 0.814 177.140 176.300 0.043 0.000 1.275 174 D CA -0.237 53.690 54.000 -0.122 0.000 0.979 174 D CB 0.768 41.492 40.800 -0.127 0.000 1.101 174 D HN 0.376 nan 8.370 nan 0.000 0.505 175 R N -0.884 119.679 120.500 0.105 0.000 2.189 175 R HA -0.022 4.318 4.340 0.000 0.000 0.218 175 R C 0.472 176.799 176.300 0.046 0.000 1.074 175 R CA 0.893 57.040 56.100 0.079 0.000 0.991 175 R CB -0.053 30.289 30.300 0.071 0.000 0.883 175 R HN 0.464 nan 8.270 nan 0.000 0.457 176 D N -0.492 119.928 120.400 0.033 0.000 2.336 176 D HA 0.068 4.708 4.640 0.000 0.000 0.229 176 D C 1.119 177.433 176.300 0.023 0.000 1.061 176 D CA 0.769 54.782 54.000 0.023 0.000 0.875 176 D CB 0.558 41.368 40.800 0.016 0.000 0.904 176 D HN 0.397 nan 8.370 nan 0.000 0.525 177 G N 1.026 109.842 108.800 0.026 0.000 2.179 177 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 177 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 177 G C 0.291 175.206 174.900 0.026 0.000 0.977 177 G CA 0.001 45.120 45.100 0.032 0.000 0.641 177 G HN 0.307 nan 8.290 nan 0.000 0.533 178 E N 1.064 121.268 120.200 0.008 0.000 2.354 178 E HA 0.532 4.883 4.350 0.000 0.000 0.269 178 E C 0.825 177.417 176.600 -0.013 0.000 1.036 178 E CA 0.578 56.979 56.400 0.002 0.000 0.876 178 E CB 0.760 30.456 29.700 -0.006 0.000 1.009 178 E HN 0.329 nan 8.360 nan 0.000 0.416 179 T N 2.982 117.539 114.554 0.005 0.000 2.817 179 T HA 0.229 4.579 4.350 0.000 0.000 0.293 179 T C 0.920 175.609 174.700 -0.020 0.000 0.964 179 T CA -0.360 61.743 62.100 0.005 0.000 1.085 179 T CB 0.332 69.232 68.868 0.054 0.000 0.921 179 T HN 0.473 nan 8.240 nan 0.000 0.502 180 L N 2.407 123.596 121.223 -0.056 0.000 2.253 180 L HA 0.441 4.781 4.340 0.000 0.000 0.205 180 L C 1.071 177.943 176.870 0.003 0.000 1.078 180 L CA 0.472 55.269 54.840 -0.070 0.000 0.805 180 L CB 0.068 42.011 42.059 -0.194 0.000 0.963 180 L HN 0.700 nan 8.230 nan 0.000 0.459 181 E N -0.453 119.772 120.200 0.042 0.000 2.366 181 E HA 0.361 4.711 4.350 0.000 0.000 0.278 181 E C -1.265 175.423 176.600 0.146 0.000 0.923 181 E CA -0.480 55.983 56.400 0.106 0.000 0.761 181 E CB 2.716 32.501 29.700 0.143 0.000 1.231 181 E HN -0.062 nan 8.360 nan 0.000 0.443 182 Q N 2.604 122.499 119.800 0.158 0.000 2.304 182 Q HA 0.368 4.709 4.340 0.000 0.000 0.270 182 Q C -1.839 174.300 176.000 0.231 0.000 1.035 182 Q CA -0.715 55.192 55.803 0.174 0.000 0.781 182 Q CB 1.494 30.284 28.738 0.086 0.000 1.261 182 Q HN 0.544 nan 8.270 nan 0.000 0.444 183 F N 3.792 123.800 119.950 0.095 0.000 2.415 183 F HA 0.597 5.124 4.527 0.000 0.000 0.348 183 F C -0.972 174.848 175.800 0.035 0.000 1.119 183 F CA -0.436 57.611 58.000 0.079 0.000 1.069 183 F CB 1.013 40.012 39.000 -0.001 0.000 1.124 183 F HN 0.521 nan 8.300 nan 0.000 0.472 184 R N 5.198 125.437 120.500 -0.436 0.000 2.574 184 R HA 0.585 4.925 4.340 0.000 0.000 0.288 184 R C -1.677 174.298 176.300 -0.542 0.000 1.004 184 R CA -0.811 54.957 56.100 -0.552 0.000 0.895 184 R CB 1.896 32.033 30.300 -0.272 0.000 1.191 184 R HN 0.617 nan 8.270 nan 0.000 0.444 185 V N 6.095 125.687 119.914 -0.535 0.000 2.655 185 V HA 0.017 4.137 4.120 0.000 0.000 0.300 185 V C 0.882 176.930 176.094 -0.077 0.000 1.044 185 V CA 0.335 62.524 62.300 -0.185 0.000 1.095 185 V CB 1.199 33.007 31.823 -0.025 0.000 0.952 185 V HN 0.757 nan 8.190 nan 0.000 0.485 186 I N 2.201 122.781 120.570 0.016 0.000 4.197 186 I HA 0.399 4.570 4.170 0.000 0.000 0.307 186 I C 0.815 176.965 176.117 0.055 0.000 1.236 186 I CA 0.954 62.261 61.300 0.011 0.000 1.321 186 I CB 0.049 38.051 38.000 0.003 0.000 1.309 186 I HN 0.698 nan 8.210 nan 0.000 0.450 187 A N 0.069 122.953 122.820 0.107 0.000 2.566 187 A HA 0.786 5.107 4.320 0.000 0.000 0.291 187 A C -1.875 175.858 177.584 0.247 0.000 1.278 187 A CA -0.387 51.761 52.037 0.186 0.000 0.711 187 A CB 2.131 21.214 19.000 0.138 0.000 1.332 187 A HN 0.042 nan 8.150 nan 0.000 0.478 188 F N 0.628 120.630 119.950 0.086 0.000 3.539 188 F HA 0.427 4.954 4.527 0.000 0.000 0.349 188 F C -1.457 174.392 175.800 0.081 0.000 1.030 188 F CA -0.178 57.873 58.000 0.085 0.000 1.498 188 F CB 0.739 39.769 39.000 0.051 0.000 1.862 188 F HN 0.666 nan 8.300 nan 0.000 0.837 189 N N 4.187 122.568 118.700 -0.531 0.000 2.397 189 N HA 0.697 5.437 4.740 0.000 0.000 0.291 189 N C -2.108 173.155 175.510 -0.411 0.000 1.065 189 N CA -0.433 52.399 53.050 -0.363 0.000 0.884 189 N CB 2.595 41.018 38.487 -0.107 0.000 1.551 189 N HN 0.202 nan 8.380 nan 0.000 0.487 190 V N 2.988 122.710 119.914 -0.320 0.000 2.398 190 V HA 0.530 4.650 4.120 0.000 0.000 0.286 190 V C -0.409 175.664 176.094 -0.035 0.000 1.026 190 V CA -0.791 61.430 62.300 -0.132 0.000 0.868 190 V CB 1.231 33.002 31.823 -0.087 0.000 0.982 190 V HN 0.692 nan 8.190 nan 0.000 0.443 191 N N 2.958 121.658 118.700 0.001 0.000 2.362 191 N HA 0.397 5.138 4.740 0.000 0.000 0.298 191 N C 0.574 176.091 175.510 0.011 0.000 1.048 191 N CA -0.805 52.245 53.050 -0.001 0.000 0.858 191 N CB 1.799 40.275 38.487 -0.017 0.000 1.218 191 N HN 0.496 nan 8.380 nan 0.000 0.488 192 Q N 0.162 119.966 119.800 0.007 0.000 2.137 192 Q HA 0.057 4.398 4.340 0.000 0.000 0.198 192 Q C -0.377 175.622 176.000 -0.000 0.000 0.960 192 Q CA 1.285 57.094 55.803 0.009 0.000 0.847 192 Q CB 0.054 28.797 28.738 0.009 0.000 0.915 192 Q HN 0.619 nan 8.270 nan 0.000 0.448 193 D N 0.401 120.796 120.400 -0.009 0.000 2.193 193 D HA 0.264 4.904 4.640 0.000 0.000 0.249 193 D C -0.126 176.155 176.300 -0.032 0.000 1.034 193 D CA -0.569 53.419 54.000 -0.019 0.000 0.902 193 D CB 1.860 42.649 40.800 -0.018 0.000 1.182 193 D HN 0.036 nan 8.370 nan 0.000 0.436 194 I N 1.315 121.860 120.570 -0.041 0.000 2.496 194 I HA 0.009 4.180 4.170 0.000 0.000 0.285 194 I C 0.914 176.995 176.117 -0.060 0.000 1.080 194 I CA -0.046 61.217 61.300 -0.061 0.000 1.404 194 I CB 0.492 38.451 38.000 -0.069 0.000 1.403 194 I HN 0.314 nan 8.210 nan 0.000 0.539 195 S N 4.267 119.923 115.700 -0.073 0.000 2.626 195 S HA 0.050 4.520 4.470 0.000 0.000 0.257 195 S C 1.122 175.683 174.600 -0.064 0.000 1.288 195 S CA 0.181 58.341 58.200 -0.067 0.000 0.980 195 S CB 1.358 64.512 63.200 -0.077 0.000 0.975 195 S HN 0.788 nan 8.310 nan 0.000 0.577 196 S N 0.190 115.855 115.700 -0.058 0.000 2.395 196 S HA -0.089 4.381 4.470 0.000 0.000 0.225 196 S C 2.109 176.670 174.600 -0.064 0.000 1.027 196 S CA 1.284 59.452 58.200 -0.054 0.000 0.965 196 S CB -1.113 62.059 63.200 -0.046 0.000 0.812 196 S HN 0.936 nan 8.310 nan 0.000 0.482 197 S N 0.761 116.417 115.700 -0.074 0.000 2.436 197 S HA 0.062 4.532 4.470 0.000 0.000 0.228 197 S C 1.886 176.427 174.600 -0.098 0.000 1.014 197 S CA 0.571 58.719 58.200 -0.085 0.000 0.950 197 S CB -0.371 62.776 63.200 -0.089 0.000 0.784 197 S HN 0.379 nan 8.310 nan 0.000 0.504 198 M N 1.277 120.814 119.600 -0.105 0.000 2.394 198 M HA 0.122 4.602 4.480 0.000 0.000 0.264 198 M C 2.185 178.426 176.300 -0.098 0.000 1.073 198 M CA 0.998 56.227 55.300 -0.119 0.000 1.111 198 M CB -1.094 31.420 32.600 -0.144 0.000 1.401 198 M HN 0.462 nan 8.290 nan 0.000 0.448 199 Q N -0.853 118.898 119.800 -0.080 0.000 2.123 199 Q HA -0.018 4.322 4.340 0.000 0.000 0.196 199 Q C 1.983 177.947 176.000 -0.060 0.000 0.958 199 Q CA 1.450 57.214 55.803 -0.065 0.000 0.841 199 Q CB -0.422 28.284 28.738 -0.055 0.000 0.915 199 Q HN 0.439 nan 8.270 nan 0.000 0.455 200 T N 2.541 117.057 114.554 -0.063 0.000 2.699 200 T HA -0.166 4.184 4.350 0.000 0.000 0.268 200 T C 1.884 176.544 174.700 -0.067 0.000 1.036 200 T CA 1.204 63.267 62.100 -0.063 0.000 1.147 200 T CB -0.295 68.532 68.868 -0.069 0.000 0.862 200 T HN 0.103 nan 8.240 nan 0.000 0.446 201 L N 1.450 122.626 121.223 -0.079 0.000 2.093 201 L HA 0.177 4.517 4.340 0.000 0.000 0.208 201 L C 2.584 179.418 176.870 -0.059 0.000 1.085 201 L CA 1.703 56.496 54.840 -0.078 0.000 0.755 201 L CB -1.040 40.962 42.059 -0.095 0.000 0.904 201 L HN 0.209 nan 8.230 nan 0.000 0.435 202 A N -0.316 122.468 122.820 -0.060 0.000 1.978 202 A HA -0.058 4.262 4.320 0.000 0.000 0.220 202 A C 1.681 179.244 177.584 -0.034 0.000 1.170 202 A CA 1.965 53.973 52.037 -0.048 0.000 0.636 202 A CB -0.985 17.985 19.000 -0.051 0.000 0.810 202 A HN 0.433 nan 8.150 nan 0.000 0.448 203 K N -0.361 120.018 120.400 -0.035 0.000 2.679 203 K HA 0.732 5.053 4.320 0.000 0.000 0.188 203 K C -0.503 176.082 176.600 -0.025 0.000 1.055 203 K CA 0.249 56.521 56.287 -0.025 0.000 1.006 203 K CB 0.072 32.557 32.500 -0.025 0.000 1.317 203 K HN 1.283 nan 8.250 nan 0.000 0.584 204 A N 0.968 123.776 122.820 -0.019 0.000 2.515 204 A HA 0.750 5.070 4.320 0.000 0.000 0.296 204 A C -1.093 176.498 177.584 0.011 0.000 1.094 204 A CA -0.860 51.168 52.037 -0.014 0.000 0.718 204 A CB 1.020 19.999 19.000 -0.034 0.000 1.307 204 A HN 0.425 nan 8.150 nan 0.000 0.408 205 N N 2.164 120.878 118.700 0.022 0.000 2.439 205 N HA 0.409 5.149 4.740 0.000 0.000 0.243 205 N C -0.632 174.933 175.510 0.092 0.000 1.088 205 N CA 0.100 53.177 53.050 0.045 0.000 0.940 205 N CB 0.453 38.963 38.487 0.039 0.000 1.180 205 N HN 0.627 nan 8.380 nan 0.000 0.505 206 L N -0.176 121.105 121.223 0.097 0.000 2.341 206 L HA 0.795 5.136 4.340 0.000 0.000 0.267 206 L C -2.431 174.483 176.870 0.073 0.000 1.009 206 L CA -2.175 52.749 54.840 0.141 0.000 0.819 206 L CB 0.812 42.977 42.059 0.177 0.000 1.323 206 L HN 0.030 nan 8.230 nan 0.000 0.425 207 P HA 0.314 nan 4.420 nan 0.000 0.269 207 P C -2.551 174.769 177.300 0.032 0.000 1.217 207 P CA -0.547 62.570 63.100 0.029 0.000 0.783 207 P CB -0.163 31.542 31.700 0.009 0.000 0.898 221 S N 0.600 116.435 115.700 0.225 0.000 2.603 221 S HA 0.036 4.506 4.470 0.000 0.000 0.229 221 S C -0.538 174.241 174.600 0.298 0.000 0.972 221 S CA 0.482 58.838 58.200 0.260 0.000 0.935 221 S CB -0.535 62.880 63.200 0.359 0.000 0.769 221 S HN 0.474 nan 8.310 nan 0.000 0.536 222 W N 0.896 122.272 121.300 0.127 0.000 3.138 222 W HA 0.571 5.231 4.660 0.000 0.000 0.331 222 W C -1.308 175.207 176.519 -0.006 0.000 1.166 222 W CA -0.863 56.434 57.345 -0.080 0.000 1.212 222 W CB 0.142 29.401 29.460 -0.335 0.000 1.399 222 W HN 0.036 nan 8.180 nan 0.000 0.514 223 T N 0.037 114.650 114.554 0.098 0.000 2.856 223 T HA 0.520 4.870 4.350 0.000 0.000 0.283 223 T C -2.513 172.293 174.700 0.177 0.000 1.008 223 T CA -2.234 59.913 62.100 0.079 0.000 0.997 223 T CB 2.182 71.059 68.868 0.016 0.000 0.992 223 T HN 0.281 nan 8.240 nan 0.000 0.454 224 P HA 0.144 nan 4.420 nan 0.000 0.266 224 P C 0.566 177.909 177.300 0.071 0.000 1.215 224 P CA -0.082 63.099 63.100 0.133 0.000 0.763 224 P CB 0.926 32.703 31.700 0.128 0.000 0.806 225 T N -0.682 113.928 114.554 0.094 0.000 2.966 225 T HA 0.140 4.490 4.350 0.000 0.000 0.254 225 T C -0.271 174.520 174.700 0.152 0.000 0.961 225 T CA -0.232 61.925 62.100 0.096 0.000 0.915 225 T CB -0.160 68.763 68.868 0.092 0.000 1.186 225 T HN 0.370 nan 8.240 nan 0.000 0.505 226 W N 1.843 123.130 121.300 -0.022 0.000 2.538 226 W HA 0.743 5.403 4.660 0.000 0.000 0.322 226 W C -1.962 174.517 176.519 -0.067 0.000 1.028 226 W CA -1.264 56.060 57.345 -0.035 0.000 1.228 226 W CB 1.176 30.611 29.460 -0.042 0.000 1.356 226 W HN 0.131 nan 8.180 nan 0.000 0.452 227 L N 7.693 128.399 121.223 -0.861 0.000 2.388 227 L HA 0.558 4.898 4.340 0.000 0.000 0.264 227 L C -2.035 174.066 176.870 -1.281 0.000 0.998 227 L CA -2.323 51.949 54.840 -0.947 0.000 0.817 227 L CB 2.291 44.081 42.059 -0.448 0.000 1.338 227 L HN 0.258 nan 8.230 nan 0.000 0.414 228 P HA 0.061 nan 4.420 nan 0.000 0.269 228 P C -1.299 175.903 177.300 -0.163 0.000 1.209 228 P CA -0.494 62.283 63.100 -0.538 0.000 0.776 228 P CB 0.343 31.951 31.700 -0.153 0.000 0.876 229 Q N 1.363 121.086 119.800 -0.129 0.000 2.330 229 Q HA 0.315 4.655 4.340 0.000 0.000 0.279 229 Q C 0.803 176.533 176.000 -0.450 0.000 1.024 229 Q CA 0.111 55.831 55.803 -0.138 0.000 0.900 229 Q CB -0.261 28.514 28.738 0.062 0.000 1.221 229 Q HN 0.783 nan 8.270 nan 0.000 0.396 230 G N 2.095 110.516 108.800 -0.631 0.000 2.254 230 G HA2 -0.274 3.686 3.960 0.000 0.000 0.225 230 G HA3 -0.274 3.686 3.960 0.000 0.000 0.225 230 G C -0.252 174.396 174.900 -0.421 0.000 1.003 230 G CA -0.266 44.251 45.100 -0.971 0.000 0.622 230 G HN 0.590 nan 8.290 nan 0.000 0.507 231 F N 2.819 122.655 119.950 -0.191 0.000 2.495 231 F HA 0.523 5.050 4.527 0.000 0.000 0.365 231 F C 1.140 176.939 175.800 -0.003 0.000 1.090 231 F CA 0.698 58.672 58.000 -0.042 0.000 1.235 231 F CB 1.445 40.455 39.000 0.016 0.000 1.119 231 F HN 0.342 nan 8.300 nan 0.000 0.562 232 S N 2.042 117.877 115.700 0.226 0.000 2.599 232 S HA 0.392 4.862 4.470 0.000 0.000 0.287 232 S C -0.876 173.818 174.600 0.157 0.000 1.105 232 S CA -1.156 57.151 58.200 0.178 0.000 0.899 232 S CB 1.734 64.969 63.200 0.058 0.000 1.100 232 S HN 0.660 nan 8.310 nan 0.000 0.482 233 E N 0.711 120.922 120.200 0.018 0.000 2.290 233 E HA 0.297 4.648 4.350 0.000 0.000 0.277 233 E C 0.118 176.586 176.600 -0.221 0.000 1.035 233 E CA -0.474 55.726 56.400 -0.333 0.000 0.873 233 E CB 0.856 30.343 29.700 -0.355 0.000 1.029 233 E HN 0.530 nan 8.360 nan 0.000 0.419 234 V N 3.237 122.997 119.914 -0.256 0.000 2.436 234 V HA -0.012 4.108 4.120 0.000 0.000 0.240 234 V C 0.599 176.603 176.094 -0.151 0.000 1.040 234 V CA 1.262 63.470 62.300 -0.154 0.000 1.052 234 V CB 0.195 31.948 31.823 -0.116 0.000 0.707 234 V HN 0.769 nan 8.190 nan 0.000 0.469 235 S N -1.795 113.795 115.700 -0.184 0.000 2.671 235 S HA 0.727 5.197 4.470 0.000 0.000 0.277 235 S C -0.880 173.635 174.600 -0.142 0.000 1.165 235 S CA -0.580 57.539 58.200 -0.136 0.000 0.822 235 S CB 2.422 65.573 63.200 -0.082 0.000 1.150 235 S HN 0.099 nan 8.310 nan 0.000 0.479 236 S N 0.806 116.456 115.700 -0.085 0.000 2.575 236 S HA 0.856 5.327 4.470 0.000 0.000 0.278 236 S C -1.015 173.630 174.600 0.076 0.000 1.139 236 S CA -0.629 57.572 58.200 0.001 0.000 0.954 236 S CB 1.688 64.791 63.200 -0.160 0.000 1.054 236 S HN 1.190 nan 8.310 nan 0.000 0.483 237 S N 2.433 118.245 115.700 0.187 0.000 2.595 237 S HA 0.811 5.281 4.470 0.000 0.000 0.281 237 S C -0.979 173.756 174.600 0.225 0.000 1.117 237 S CA -1.031 57.265 58.200 0.160 0.000 0.873 237 S CB 2.004 65.255 63.200 0.086 0.000 1.108 237 S HN 0.729 nan 8.310 nan 0.000 0.477 238 R N 0.611 121.212 120.500 0.168 0.000 2.561 238 R HA 0.690 5.030 4.340 0.000 0.000 0.297 238 R C -0.957 175.384 176.300 0.068 0.000 0.969 238 R CA -0.613 55.556 56.100 0.115 0.000 0.879 238 R CB 1.228 31.613 30.300 0.142 0.000 1.178 238 R HN 0.985 nan 8.270 nan 0.000 0.445 239 R N 3.511 124.037 120.500 0.044 0.000 2.707 239 R HA 0.584 4.925 4.340 0.000 0.000 0.272 239 R C -2.805 173.506 176.300 0.020 0.000 1.011 239 R CA -1.706 54.412 56.100 0.030 0.000 0.893 239 R CB 2.182 32.498 30.300 0.027 0.000 1.233 239 R HN 0.352 nan 8.270 nan 0.000 0.464 240 P HA 0.409 nan 4.420 nan 0.000 0.299 240 P C -0.249 177.054 177.300 0.005 0.000 1.363 240 P CA -0.395 62.711 63.100 0.009 0.000 0.837 240 P CB 0.653 32.358 31.700 0.010 0.000 2.115 247 M N 0.368 119.968 119.600 -0.001 0.000 2.252 247 M HA 0.407 4.887 4.480 0.000 0.000 0.348 247 M C -2.157 174.143 176.300 0.000 0.000 1.334 247 M CA -0.347 54.952 55.300 -0.002 0.000 1.071 247 M CB 0.236 32.830 32.600 -0.009 0.000 1.763 247 M HN -0.060 nan 8.290 nan 0.000 0.452 248 P HA 0.219 nan 4.420 nan 0.000 0.271 248 P C -1.104 176.192 177.300 -0.008 0.000 1.216 248 P CA 0.045 63.149 63.100 0.007 0.000 0.771 248 P CB 0.993 32.705 31.700 0.020 0.000 0.864 249 I N 1.984 122.548 120.570 -0.010 0.000 2.406 249 I HA 0.246 4.417 4.170 0.000 0.000 0.290 249 I C -0.344 175.752 176.117 -0.035 0.000 0.999 249 I CA -0.880 60.405 61.300 -0.025 0.000 1.124 249 I CB 1.573 39.564 38.000 -0.014 0.000 1.289 249 I HN 0.259 nan 8.210 nan 0.000 0.441 250 E N 5.564 125.713 120.200 -0.086 0.000 2.109 250 E HA 0.386 4.736 4.350 0.000 0.000 0.278 250 E C -1.084 175.549 176.600 0.055 0.000 0.954 250 E CA -0.522 55.738 56.400 -0.235 0.000 0.779 250 E CB 1.595 30.836 29.700 -0.764 0.000 1.093 250 E HN 0.485 nan 8.360 nan 0.000 0.401 251 S N 2.995 118.790 115.700 0.158 0.000 2.537 251 S HA 0.540 5.010 4.470 0.000 0.000 0.301 251 S C -0.288 174.523 174.600 0.352 0.000 1.092 251 S CA -0.949 57.410 58.200 0.266 0.000 1.048 251 S CB 1.322 64.614 63.200 0.154 0.000 1.053 251 S HN 0.356 nan 8.310 nan 0.000 0.501 252 R N 1.142 121.839 120.500 0.330 0.000 2.561 252 R HA 0.482 4.822 4.340 0.000 0.000 0.297 252 R C -1.506 174.710 176.300 -0.141 0.000 0.969 252 R CA -0.856 55.278 56.100 0.057 0.000 0.879 252 R CB 1.614 31.948 30.300 0.056 0.000 1.178 252 R HN 0.433 nan 8.270 nan 0.000 0.445 253 L N 3.211 124.243 121.223 -0.318 0.000 2.289 253 L HA 0.443 4.783 4.340 0.000 0.000 0.285 253 L C -1.470 175.024 176.870 -0.627 0.000 1.049 253 L CA -0.252 54.400 54.840 -0.312 0.000 0.804 253 L CB 0.637 42.608 42.059 -0.148 0.000 1.195 253 L HN 0.463 nan 8.230 nan 0.000 0.428 254 Y N 2.982 123.060 120.300 -0.371 0.000 2.446 254 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 254 Y C 0.124 175.934 175.900 -0.149 0.000 0.984 254 Y CA -0.465 57.395 58.100 -0.401 0.000 1.058 254 Y CB 2.349 40.231 38.460 -0.963 0.000 1.220 254 Y HN 0.631 nan 8.280 nan 0.000 0.455 255 S N 0.772 116.607 115.700 0.225 0.000 2.541 255 S HA 0.269 4.739 4.470 0.000 0.000 0.271 255 S C -0.691 173.916 174.600 0.011 0.000 1.133 255 S CA -0.795 57.533 58.200 0.214 0.000 0.876 255 S CB 0.908 64.152 63.200 0.073 0.000 1.105 255 S HN 0.803 nan 8.310 nan 0.000 0.470 256 D N 1.555 121.746 120.400 -0.348 0.000 2.395 256 D HA 0.279 4.919 4.640 0.000 0.000 0.213 256 D C 1.209 177.355 176.300 -0.257 0.000 1.110 256 D CA 0.646 54.343 54.000 -0.506 0.000 0.835 256 D CB 0.008 40.223 40.800 -0.975 0.000 0.965 256 D HN 1.064 nan 8.370 nan 0.000 0.505 257 G N 0.021 108.715 108.800 -0.177 0.000 2.195 257 G HA2 -0.267 3.693 3.960 0.000 0.000 0.224 257 G HA3 -0.267 3.693 3.960 0.000 0.000 0.224 257 G C 0.415 175.170 174.900 -0.242 0.000 0.990 257 G CA 0.409 45.403 45.100 -0.177 0.000 0.639 257 G HN 0.425 nan 8.290 nan 0.000 0.514 258 L N -1.331 119.742 121.223 -0.250 0.000 2.658 258 L HA 0.701 5.041 4.340 0.000 0.000 0.201 258 L C 0.141 176.837 176.870 -0.291 0.000 1.050 258 L CA 0.257 54.865 54.840 -0.385 0.000 0.893 258 L CB 0.255 41.950 42.059 -0.606 0.000 1.503 258 L HN 0.098 nan 8.230 nan 0.000 0.485 259 F N 0.644 120.698 119.950 0.174 0.000 2.458 259 F HA 0.634 5.161 4.527 0.000 0.000 0.330 259 F C 0.396 176.448 175.800 0.420 0.000 1.082 259 F CA -0.425 57.777 58.000 0.337 0.000 0.995 259 F CB 1.889 41.157 39.000 0.447 0.000 1.170 259 F HN 0.051 nan 8.300 nan 0.000 0.478 260 S N 2.021 118.089 115.700 0.614 0.000 2.595 260 S HA 0.900 5.371 4.470 0.000 0.000 0.281 260 S C -1.215 173.664 174.600 0.467 0.000 1.117 260 S CA -0.722 57.751 58.200 0.455 0.000 0.873 260 S CB 2.315 65.664 63.200 0.248 0.000 1.108 260 S HN 0.690 nan 8.310 nan 0.000 0.477 261 F N -1.342 118.750 119.950 0.237 0.000 2.719 261 F HA 0.825 5.352 4.527 0.000 0.000 0.309 261 F C -0.947 174.969 175.800 0.195 0.000 1.138 261 F CA -0.808 57.281 58.000 0.148 0.000 0.943 261 F CB 0.994 40.009 39.000 0.026 0.000 1.304 261 F HN 0.805 nan 8.300 nan 0.000 0.445 262 S N 0.866 116.758 115.700 0.320 0.000 2.532 262 S HA 0.859 5.330 4.470 0.000 0.000 0.301 262 S C -1.374 173.460 174.600 0.390 0.000 1.083 262 S CA -0.746 57.608 58.200 0.257 0.000 1.025 262 S CB 1.713 65.013 63.200 0.165 0.000 1.056 262 S HN 0.799 nan 8.310 nan 0.000 0.494 263 V N 2.868 123.037 119.914 0.425 0.000 2.370 263 V HA 0.481 4.601 4.120 0.000 0.000 0.283 263 V C -0.859 175.396 176.094 0.269 0.000 1.023 263 V CA -0.726 61.795 62.300 0.367 0.000 0.857 263 V CB 0.811 32.937 31.823 0.504 0.000 0.985 263 V HN 0.960 nan 8.190 nan 0.000 0.443 264 N N 3.245 121.987 118.700 0.071 0.000 2.314 264 N HA 0.719 5.460 4.740 0.000 0.000 0.294 264 N C -1.241 174.142 175.510 -0.211 0.000 1.029 264 N CA -0.529 52.516 53.050 -0.009 0.000 0.845 264 N CB 2.551 41.053 38.487 0.025 0.000 1.321 264 N HN 0.388 nan 8.380 nan 0.000 0.481 265 V N 1.904 121.627 119.914 -0.318 0.000 2.482 265 V HA 0.496 4.616 4.120 0.000 0.000 0.295 265 V C -0.683 175.284 176.094 -0.211 0.000 1.026 265 V CA -0.825 61.218 62.300 -0.430 0.000 0.856 265 V CB 0.958 32.140 31.823 -1.069 0.000 1.001 265 V HN 0.916 nan 8.190 nan 0.000 0.424 266 N N 3.282 121.897 118.700 -0.142 0.000 2.653 266 N HA 0.597 5.337 4.740 0.000 0.000 0.294 266 N C -0.377 175.081 175.510 -0.087 0.000 1.305 266 N CA -1.159 51.840 53.050 -0.086 0.000 0.827 266 N CB 1.180 39.632 38.487 -0.058 0.000 1.415 266 N HN 0.487 nan 8.380 nan 0.000 0.546 267 R N -0.252 120.210 120.500 -0.062 0.000 2.590 267 R HA 0.373 4.713 4.340 0.000 0.000 0.274 267 R C -0.418 175.839 176.300 -0.071 0.000 1.061 267 R CA -0.309 55.751 56.100 -0.068 0.000 1.081 267 R CB 0.162 30.436 30.300 -0.044 0.000 0.984 267 R HN 0.740 nan 8.270 nan 0.000 0.448 268 A N 3.079 125.848 122.820 -0.085 0.000 2.440 268 A HA 0.236 4.556 4.320 0.000 0.000 0.251 268 A C 0.197 177.748 177.584 -0.055 0.000 1.089 268 A CA -0.062 51.931 52.037 -0.074 0.000 0.779 268 A CB 0.448 19.395 19.000 -0.088 0.000 1.022 268 A HN 0.836 nan 8.150 nan 0.000 0.492 269 T N -0.057 114.470 114.554 -0.045 0.000 2.949 269 T HA 0.602 4.952 4.350 0.000 0.000 0.287 269 T C -2.010 172.670 174.700 -0.032 0.000 1.034 269 T CA -1.695 60.385 62.100 -0.035 0.000 1.018 269 T CB 1.201 70.052 68.868 -0.028 0.000 1.135 269 T HN 0.248 nan 8.240 nan 0.000 0.532 270 P HA -0.016 nan 4.420 nan 0.000 0.220 270 P C 1.291 178.577 177.300 -0.022 0.000 1.144 270 P CA 0.840 63.926 63.100 -0.024 0.000 0.800 270 P CB -0.009 31.679 31.700 -0.020 0.000 0.772 271 S N -1.777 113.910 115.700 -0.022 0.000 2.528 271 S HA 0.060 4.530 4.470 0.000 0.000 0.219 271 S C 0.801 175.388 174.600 -0.022 0.000 0.985 271 S CA 0.070 58.258 58.200 -0.019 0.000 0.914 271 S CB -0.348 62.842 63.200 -0.017 0.000 0.776 271 S HN 0.117 nan 8.310 nan 0.000 0.526 272 S N 3.211 118.894 115.700 -0.028 0.000 2.515 272 S HA 0.276 4.747 4.470 0.000 0.000 0.285 272 S C 0.370 174.952 174.600 -0.030 0.000 1.265 272 S CA -0.169 58.012 58.200 -0.032 0.000 1.079 272 S CB 0.308 63.483 63.200 -0.042 0.000 0.877 272 S HN 0.549 nan 8.310 nan 0.000 0.493 273 T N 0.101 114.639 114.554 -0.026 0.000 2.906 273 T HA 0.435 4.785 4.350 0.000 0.000 0.295 273 T C -1.236 173.449 174.700 -0.024 0.000 1.075 273 T CA -1.189 60.897 62.100 -0.024 0.000 1.005 273 T CB 1.081 69.938 68.868 -0.019 0.000 1.136 273 T HN 0.250 nan 8.240 nan 0.000 0.498 274 D N 2.424 122.810 120.400 -0.024 0.000 2.371 274 D HA 0.319 4.959 4.640 0.000 0.000 0.256 274 D C 0.282 176.571 176.300 -0.018 0.000 1.193 274 D CA 0.298 54.284 54.000 -0.023 0.000 0.881 274 D CB 0.492 41.278 40.800 -0.024 0.000 1.143 274 D HN 0.622 nan 8.370 nan 0.000 0.473 275 Q N 0.976 120.766 119.800 -0.017 0.000 2.462 275 Q HA 0.674 5.014 4.340 0.000 0.000 0.285 275 Q C -1.480 174.513 176.000 -0.011 0.000 1.035 275 Q CA -1.217 54.579 55.803 -0.012 0.000 0.799 275 Q CB 2.022 30.755 28.738 -0.008 0.000 1.452 275 Q HN 0.299 nan 8.270 nan 0.000 0.404 276 M N 2.564 122.160 119.600 -0.007 0.000 2.149 276 M HA 0.438 4.918 4.480 0.000 0.000 0.273 276 M C -2.524 173.778 176.300 0.003 0.000 0.972 276 M CA -0.565 54.732 55.300 -0.005 0.000 0.984 276 M CB 1.906 34.499 32.600 -0.011 0.000 1.699 276 M HN 0.650 nan 8.290 nan 0.000 0.462 277 L N 4.317 125.547 121.223 0.011 0.000 2.362 277 L HA 0.681 5.021 4.340 0.000 0.000 0.275 277 L C -1.118 175.770 176.870 0.029 0.000 0.998 277 L CA -0.245 54.606 54.840 0.018 0.000 0.820 277 L CB 1.919 43.989 42.059 0.019 0.000 1.270 277 L HN 0.910 nan 8.230 nan 0.000 0.415 278 R N 0.880 121.400 120.500 0.032 0.000 2.534 278 R HA 0.476 4.816 4.340 0.000 0.000 0.301 278 R C 0.667 176.991 176.300 0.041 0.000 0.961 278 R CA 0.202 56.330 56.100 0.046 0.000 0.871 278 R CB 1.614 31.946 30.300 0.053 0.000 1.170 278 R HN 0.806 nan 8.270 nan 0.000 0.446 279 T N -0.534 114.051 114.554 0.051 0.000 3.018 279 T HA 0.378 4.728 4.350 0.000 0.000 0.246 279 T C 0.910 175.635 174.700 0.042 0.000 1.026 279 T CA 0.605 62.733 62.100 0.047 0.000 1.081 279 T CB 0.757 69.659 68.868 0.058 0.000 0.970 279 T HN 0.637 nan 8.240 nan 0.000 0.475 280 G N 2.041 110.867 108.800 0.043 0.000 2.687 280 G HA2 0.133 4.093 3.960 0.000 0.000 0.106 280 G HA3 0.133 4.093 3.960 0.000 0.000 0.106 280 G C 0.816 175.719 174.900 0.004 0.000 1.082 280 G CA 0.113 45.225 45.100 0.021 0.000 1.394 280 G HN 0.379 nan 8.290 nan 0.000 0.627 281 R N 0.812 121.342 120.500 0.050 0.000 2.115 281 R HA 0.155 4.495 4.340 0.000 0.000 0.230 281 R C 1.370 177.816 176.300 0.243 0.000 1.111 281 R CA 0.916 57.089 56.100 0.121 0.000 0.976 281 R CB -0.099 30.324 30.300 0.205 0.000 0.870 281 R HN 0.256 nan 8.270 nan 0.000 0.445 282 R N 1.914 122.518 120.500 0.173 0.000 2.248 282 R HA 0.109 4.449 4.340 0.000 0.000 0.328 282 R C -1.159 175.219 176.300 0.130 0.000 1.067 282 R CA 0.069 56.265 56.100 0.161 0.000 0.924 282 R CB 0.998 31.376 30.300 0.129 0.000 1.013 282 R HN 0.044 nan 8.270 nan 0.000 0.454 283 T N 3.923 118.552 114.554 0.125 0.000 2.824 283 T HA 0.357 4.707 4.350 0.000 0.000 0.280 283 T C -0.862 173.872 174.700 0.056 0.000 0.995 283 T CA -0.535 61.612 62.100 0.078 0.000 1.009 283 T CB 1.616 70.513 68.868 0.049 0.000 0.955 283 T HN 0.286 nan 8.240 nan 0.000 0.452 284 V N 2.966 122.904 119.914 0.040 0.000 2.376 284 V HA 0.574 4.694 4.120 0.000 0.000 0.287 284 V C -0.087 176.014 176.094 0.011 0.000 1.015 284 V CA -0.695 61.624 62.300 0.031 0.000 0.834 284 V CB 1.589 33.432 31.823 0.034 0.000 1.001 284 V HN 0.890 nan 8.190 nan 0.000 0.428 285 S N 3.823 119.522 115.700 -0.000 0.000 2.498 285 S HA 0.676 5.146 4.470 0.000 0.000 0.317 285 S C -0.261 174.330 174.600 -0.015 0.000 1.090 285 S CA -0.319 57.871 58.200 -0.016 0.000 1.089 285 S CB 1.082 64.260 63.200 -0.036 0.000 0.997 285 S HN 0.758 nan 8.310 nan 0.000 0.470 286 T N 3.589 118.133 114.554 -0.017 0.000 2.807 286 T HA 0.678 5.028 4.350 0.000 0.000 0.279 286 T C -0.589 174.096 174.700 -0.026 0.000 0.993 286 T CA -0.719 61.368 62.100 -0.021 0.000 0.970 286 T CB 1.409 70.267 68.868 -0.018 0.000 0.950 286 T HN 0.715 nan 8.240 nan 0.000 0.441 287 S N 1.125 116.807 115.700 -0.030 0.000 2.549 287 S HA 0.740 5.210 4.470 0.000 0.000 0.280 287 S C -1.080 173.498 174.600 -0.037 0.000 1.109 287 S CA -0.812 57.370 58.200 -0.030 0.000 0.905 287 S CB 1.539 64.724 63.200 -0.024 0.000 1.081 287 S HN 0.425 nan 8.310 nan 0.000 0.477 288 V N 2.866 122.756 119.914 -0.040 0.000 2.326 288 V HA 0.563 4.683 4.120 0.000 0.000 0.281 288 V C -0.089 175.969 176.094 -0.060 0.000 1.015 288 V CA -0.508 61.759 62.300 -0.056 0.000 0.823 288 V CB 0.638 32.428 31.823 -0.055 0.000 1.009 288 V HN 0.857 nan 8.190 nan 0.000 0.436 289 R N 3.451 123.903 120.500 -0.079 0.000 2.599 289 R HA 0.521 4.862 4.340 0.000 0.000 0.295 289 R C -0.380 175.804 176.300 -0.192 0.000 0.963 289 R CA -0.621 55.426 56.100 -0.089 0.000 0.883 289 R CB 2.063 32.352 30.300 -0.017 0.000 1.171 289 R HN 0.874 nan 8.270 nan 0.000 0.450 290 D N 1.268 121.570 120.400 -0.164 0.000 4.100 290 D HA -0.316 4.325 4.640 0.000 0.000 0.138 290 D C 0.188 176.374 176.300 -0.190 0.000 0.819 290 D CA 1.160 55.041 54.000 -0.199 0.000 1.117 290 D CB -0.498 40.104 40.800 -0.331 0.000 0.537 290 D HN 0.553 nan 8.370 nan 0.000 0.539 291 N N 1.464 120.015 118.700 -0.248 0.000 2.338 291 N HA 0.516 5.256 4.740 0.000 0.000 0.251 291 N C -1.279 174.100 175.510 -0.218 0.000 1.199 291 N CA 0.622 53.560 53.050 -0.187 0.000 0.879 291 N CB 0.682 39.083 38.487 -0.143 0.000 1.159 291 N HN 0.592 nan 8.380 nan 0.000 0.514 292 A N -0.158 122.490 122.820 -0.287 0.000 2.365 292 A HA 0.497 4.818 4.320 0.000 0.000 0.318 292 A C -0.608 176.879 177.584 -0.161 0.000 1.091 292 A CA -0.672 51.210 52.037 -0.259 0.000 0.763 292 A CB 1.096 19.837 19.000 -0.431 0.000 1.248 292 A HN 0.281 nan 8.150 nan 0.000 0.442 293 E N 2.680 122.806 120.200 -0.123 0.000 2.035 293 E HA 0.430 4.780 4.350 0.000 0.000 0.271 293 E C -1.131 175.409 176.600 -0.101 0.000 0.953 293 E CA -0.274 56.071 56.400 -0.092 0.000 0.777 293 E CB 0.348 30.004 29.700 -0.073 0.000 1.104 293 E HN 0.583 nan 8.360 nan 0.000 0.408 294 I N 3.707 124.228 120.570 -0.081 0.000 2.337 294 I HA 0.124 4.294 4.170 0.000 0.000 0.291 294 I C 0.393 176.472 176.117 -0.064 0.000 1.046 294 I CA -0.088 61.155 61.300 -0.096 0.000 1.324 294 I CB 1.521 39.488 38.000 -0.055 0.000 1.409 294 I HN 0.309 nan 8.210 nan 0.000 0.494 295 T N 7.528 122.046 114.554 -0.060 0.000 2.809 295 T HA 0.557 4.907 4.350 0.000 0.000 0.284 295 T C -0.563 174.149 174.700 0.020 0.000 0.992 295 T CA -0.589 61.500 62.100 -0.018 0.000 0.957 295 T CB 0.496 69.358 68.868 -0.010 0.000 0.942 295 T HN 0.251 nan 8.240 nan 0.000 0.439 296 I N 5.654 126.240 120.570 0.027 0.000 2.354 296 I HA 0.529 4.699 4.170 0.000 0.000 0.292 296 I C -0.433 175.727 176.117 0.072 0.000 0.989 296 I CA -0.921 60.418 61.300 0.065 0.000 1.188 296 I CB 1.459 39.451 38.000 -0.013 0.000 1.342 296 I HN 0.365 nan 8.210 nan 0.000 0.457 297 V N 5.016 125.017 119.914 0.145 0.000 2.525 297 V HA 0.942 5.062 4.120 0.000 0.000 0.299 297 V C 0.338 176.556 176.094 0.206 0.000 1.034 297 V CA -0.197 62.186 62.300 0.138 0.000 0.863 297 V CB 1.382 33.278 31.823 0.121 0.000 0.999 297 V HN 1.142 nan 8.190 nan 0.000 0.423 298 G N 4.205 113.110 108.800 0.175 0.000 2.334 298 G HA2 0.102 4.062 3.960 0.000 0.000 0.249 298 G HA3 0.102 4.062 3.960 0.000 0.000 0.249 298 G C -0.944 174.074 174.900 0.196 0.000 1.327 298 G CA -0.759 44.479 45.100 0.230 0.000 0.979 298 G HN 0.547 nan 8.290 nan 0.000 0.471 299 E N 0.817 121.169 120.200 0.254 0.000 1.979 299 E HA 0.489 4.839 4.350 0.000 0.000 0.285 299 E C -0.437 176.000 176.600 -0.272 0.000 1.188 299 E CA 0.131 56.664 56.400 0.223 0.000 1.214 299 E CB 0.186 30.173 29.700 0.478 0.000 1.210 299 E HN 0.305 nan 8.360 nan 0.000 0.477 300 L N 1.905 122.900 121.223 -0.380 0.000 2.422 300 L HA 0.436 4.776 4.340 0.000 0.000 0.264 300 L C -2.473 174.097 176.870 -0.499 0.000 0.984 300 L CA -2.830 51.632 54.840 -0.630 0.000 0.819 300 L CB 2.350 44.113 42.059 -0.494 0.000 1.330 300 L HN 0.076 nan 8.230 nan 0.000 0.410 301 P HA 0.043 nan 4.420 nan 0.000 0.264 301 P C -2.102 175.131 177.300 -0.112 0.000 1.183 301 P CA -0.782 62.232 63.100 -0.143 0.000 0.763 301 P CB 0.218 31.844 31.700 -0.123 0.000 0.807 302 P HA -0.285 nan 4.420 nan 0.000 0.217 302 P C 1.561 178.818 177.300 -0.072 0.000 1.158 302 P CA 1.892 64.964 63.100 -0.047 0.000 0.887 302 P CB -0.266 31.424 31.700 -0.016 0.000 0.792 303 Q N -1.208 118.552 119.800 -0.067 0.000 2.170 303 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 303 Q C 2.027 177.964 176.000 -0.105 0.000 0.976 303 Q CA 2.280 58.033 55.803 -0.083 0.000 0.858 303 Q CB -1.648 27.045 28.738 -0.075 0.000 0.907 303 Q HN 0.207 nan 8.270 nan 0.000 0.433 304 T N -0.820 113.674 114.554 -0.100 0.000 2.896 304 T HA 0.138 4.489 4.350 0.000 0.000 0.263 304 T C 1.919 176.557 174.700 -0.104 0.000 1.050 304 T CA 0.986 63.051 62.100 -0.058 0.000 1.140 304 T CB -0.370 68.497 68.868 -0.001 0.000 0.877 304 T HN 0.422 nan 8.240 nan 0.000 0.457 305 A N 1.677 124.376 122.820 -0.201 0.000 1.908 305 A HA -0.094 4.226 4.320 0.000 0.000 0.218 305 A C 2.437 179.947 177.584 -0.125 0.000 1.181 305 A CA 1.902 53.806 52.037 -0.221 0.000 0.627 305 A CB -0.719 18.166 19.000 -0.191 0.000 0.818 305 A HN 0.607 nan 8.150 nan 0.000 0.445 306 K N -1.105 119.236 120.400 -0.100 0.000 2.057 306 K HA -0.147 4.173 4.320 0.000 0.000 0.207 306 K C 2.402 178.951 176.600 -0.085 0.000 1.049 306 K CA 1.480 57.718 56.287 -0.082 0.000 0.931 306 K CB -0.163 32.287 32.500 -0.083 0.000 0.714 306 K HN 0.448 nan 8.250 nan 0.000 0.440 307 R N 0.895 121.325 120.500 -0.117 0.000 2.090 307 R HA -0.045 4.295 4.340 0.000 0.000 0.228 307 R C 2.208 178.512 176.300 0.007 0.000 1.110 307 R CA 0.902 56.890 56.100 -0.188 0.000 0.973 307 R CB -0.124 29.868 30.300 -0.515 0.000 0.869 307 R HN 0.136 nan 8.270 nan 0.000 0.440 308 I N 0.606 121.259 120.570 0.138 0.000 2.163 308 I HA -0.281 3.889 4.170 0.000 0.000 0.243 308 I C 2.572 178.726 176.117 0.062 0.000 1.085 308 I CA 1.444 62.834 61.300 0.149 0.000 1.347 308 I CB -0.419 37.556 38.000 -0.042 0.000 1.044 308 I HN 0.235 nan 8.210 nan 0.000 0.408 309 A N 1.163 123.988 122.820 0.008 0.000 1.908 309 A HA -0.248 4.072 4.320 0.000 0.000 0.218 309 A C 2.215 179.812 177.584 0.022 0.000 1.181 309 A CA 2.039 54.078 52.037 0.004 0.000 0.627 309 A CB -0.789 18.201 19.000 -0.017 0.000 0.818 309 A HN 0.667 nan 8.150 nan 0.000 0.445 310 E N -0.935 119.269 120.200 0.006 0.000 2.482 310 E HA -0.057 4.294 4.350 0.000 0.000 0.196 310 E C 0.421 177.036 176.600 0.025 0.000 1.047 310 E CA 0.740 57.145 56.400 0.008 0.000 0.869 310 E CB -0.241 29.440 29.700 -0.032 0.000 0.836 310 E HN 0.562 nan 8.360 nan 0.000 0.520 311 N N 0.788 119.514 118.700 0.044 0.000 2.203 311 N HA 0.197 4.937 4.740 0.000 0.000 0.207 311 N C -0.205 175.347 175.510 0.069 0.000 1.130 311 N CA -0.081 53.012 53.050 0.072 0.000 0.861 311 N CB 0.768 39.334 38.487 0.131 0.000 1.005 311 N HN 0.187 nan 8.380 nan 0.000 0.507 312 I N 2.023 122.613 120.570 0.033 0.000 2.517 312 I HA -0.006 4.164 4.170 0.000 0.000 0.285 312 I C 0.355 176.390 176.117 -0.137 0.000 1.106 312 I CA 0.299 61.561 61.300 -0.063 0.000 1.402 312 I CB 0.457 38.354 38.000 -0.171 0.000 1.399 312 I HN -0.367 nan 8.210 nan 0.000 0.535 313 K N 7.034 127.362 120.400 -0.120 0.000 2.206 313 K HA 0.437 4.758 4.320 0.000 0.000 0.264 313 K C -1.014 175.521 176.600 -0.109 0.000 0.967 313 K CA -0.541 55.728 56.287 -0.031 0.000 0.844 313 K CB 1.564 34.093 32.500 0.049 0.000 1.099 313 K HN 0.273 nan 8.250 nan 0.000 0.441 314 F N 1.119 121.150 119.950 0.134 0.000 2.308 314 F HA 0.434 4.961 4.527 0.000 0.000 0.370 314 F C 1.084 176.952 175.800 0.114 0.000 1.100 314 F CA -0.048 58.043 58.000 0.151 0.000 1.108 314 F CB 1.296 40.361 39.000 0.108 0.000 1.293 314 F HN 0.798 nan 8.300 nan 0.000 0.478 315 G N 1.340 110.285 108.800 0.242 0.000 2.462 315 G HA2 0.485 4.446 3.960 0.000 0.000 0.685 315 G HA3 0.485 4.446 3.960 0.000 0.000 0.685 315 G C -1.479 173.485 174.900 0.108 0.000 1.295 315 G CA -0.382 44.815 45.100 0.162 0.000 0.941 315 G HN 1.315 nan 8.290 nan 0.000 0.554 316 A N 0.000 122.869 122.820 0.082 0.000 2.254 316 A HA 0.000 4.320 4.320 0.000 0.000 0.244 316 A CA 0.000 52.072 52.037 0.058 0.000 0.836 316 A CB 0.000 19.028 19.000 0.046 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486