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_A 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 XXXXXSWTPT DATA SEQUENCE WLPQGFSEVX XXXXXXXXXX XXXXXSRLYS DGLFSFSVNV NRATPSSTDQ DATA SEQUENCE MLRTGRRTVS TSVRDNAEIT IVGELPPQTA KRIAENIKF 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 0.000 177.556 177.584 -0.046 0.000 1.274 26 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 26 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 27 S N 0.673 116.359 115.700 -0.023 0.000 2.368 27 S HA 0.016 4.491 4.470 0.008 0.000 0.224 27 S C 1.977 176.460 174.600 -0.195 0.000 1.029 27 S CA 1.752 59.909 58.200 -0.072 0.000 0.988 27 S CB -0.448 62.762 63.200 0.017 0.000 0.838 27 S HN 0.979 nan 8.310 nan 0.000 0.462 28 G N 1.256 110.012 108.800 -0.074 0.000 2.418 28 G HA2 -0.055 3.910 3.960 0.008 0.000 0.217 28 G HA3 -0.055 3.910 3.960 0.008 0.000 0.217 28 G C 1.544 176.269 174.900 -0.291 0.000 1.158 28 G CA 0.877 45.821 45.100 -0.261 0.000 0.771 28 G HN 0.566 nan 8.290 nan 0.000 0.545 29 A N 0.349 123.079 122.820 -0.149 0.000 1.933 29 A HA 0.092 4.417 4.320 0.008 0.000 0.218 29 A C 2.330 179.806 177.584 -0.180 0.000 1.175 29 A CA 1.262 53.222 52.037 -0.128 0.000 0.628 29 A CB -0.364 18.593 19.000 -0.071 0.000 0.814 29 A HN 0.292 nan 8.150 nan 0.000 0.444 30 L N -0.343 120.750 121.223 -0.216 0.000 2.046 30 L HA -0.114 4.230 4.340 0.008 0.000 0.208 30 L C 2.480 179.144 176.870 -0.344 0.000 1.077 30 L CA 1.490 56.189 54.840 -0.236 0.000 0.747 30 L CB -1.115 40.813 42.059 -0.219 0.000 0.896 30 L HN 0.391 nan 8.230 nan 0.000 0.432 31 L N -1.454 119.432 121.223 -0.563 0.000 2.056 31 L HA -0.240 4.105 4.340 0.008 0.000 0.207 31 L C 2.558 179.060 176.870 -0.612 0.000 1.078 31 L CA 0.997 55.281 54.840 -0.928 0.000 0.749 31 L CB -0.424 40.536 42.059 -1.832 0.000 0.901 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 Q N -0.456 119.136 119.800 -0.348 0.000 2.084 32 Q HA -0.265 4.080 4.340 0.008 0.000 0.202 32 Q C 2.272 178.221 176.000 -0.084 0.000 0.978 32 Q CA 1.522 57.276 55.803 -0.081 0.000 0.844 32 Q CB -0.126 28.580 28.738 -0.053 0.000 0.898 32 Q HN 0.539 nan 8.270 nan 0.000 0.426 33 Q N 0.048 119.772 119.800 -0.126 0.000 2.124 33 Q HA -0.148 4.197 4.340 0.008 0.000 0.202 33 Q C 2.047 177.986 176.000 -0.101 0.000 0.977 33 Q CA 1.196 56.943 55.803 -0.095 0.000 0.850 33 Q CB -0.107 28.574 28.738 -0.096 0.000 0.901 33 Q HN 0.430 nan 8.270 nan 0.000 0.429 34 M N 0.626 120.134 119.600 -0.152 0.000 2.086 34 M HA -0.230 4.255 4.480 0.008 0.000 0.261 34 M C 1.802 178.027 176.300 -0.124 0.000 1.067 34 M CA 1.888 57.093 55.300 -0.158 0.000 1.116 34 M CB -0.135 32.332 32.600 -0.222 0.000 1.348 34 M HN 0.148 nan 8.290 nan 0.000 0.407 35 N N 0.301 118.955 118.700 -0.076 0.000 2.036 35 N HA -0.193 4.552 4.740 0.008 0.000 0.195 35 N C 1.563 177.057 175.510 -0.026 0.000 1.037 35 N CA 2.002 55.029 53.050 -0.038 0.000 0.855 35 N CB -0.384 38.131 38.487 0.046 0.000 1.033 35 N HN 0.440 nan 8.380 nan 0.000 0.423 36 L N -0.447 120.767 121.223 -0.015 0.000 2.093 36 L HA -0.022 4.323 4.340 0.008 0.000 0.208 36 L C 2.530 179.410 176.870 0.017 0.000 1.085 36 L CA 1.055 55.900 54.840 0.009 0.000 0.755 36 L CB -0.656 41.407 42.059 0.006 0.000 0.904 36 L HN 0.299 nan 8.230 nan 0.000 0.435 37 A N -0.587 122.227 122.820 -0.011 0.000 1.933 37 A HA -0.181 4.144 4.320 0.008 0.000 0.218 37 A C 2.486 180.083 177.584 0.022 0.000 1.175 37 A CA 1.921 53.960 52.037 0.002 0.000 0.628 37 A CB -0.566 18.409 19.000 -0.043 0.000 0.814 37 A HN 0.349 nan 8.150 nan 0.000 0.444 38 S N -0.326 115.350 115.700 -0.040 0.000 2.419 38 S HA -0.144 4.331 4.470 0.008 0.000 0.235 38 S C 1.933 176.489 174.600 -0.073 0.000 1.019 38 S CA 1.434 59.617 58.200 -0.028 0.000 0.982 38 S CB -0.166 62.965 63.200 -0.114 0.000 0.789 38 S HN 0.662 nan 8.310 nan 0.000 0.490 39 Q N -0.046 119.758 119.800 0.007 0.000 2.396 39 Q HA 0.159 4.503 4.340 0.008 0.000 0.220 39 Q C 2.087 178.253 176.000 0.276 0.000 0.900 39 Q CA 0.933 56.787 55.803 0.085 0.000 0.925 39 Q CB 0.101 28.912 28.738 0.121 0.000 1.065 39 Q HN 0.666 nan 8.270 nan 0.000 0.535 40 S N -0.599 115.232 115.700 0.218 0.000 2.514 40 S HA 0.218 4.693 4.470 0.008 0.000 0.223 40 S C 1.070 175.813 174.600 0.239 0.000 1.046 40 S CA -0.298 58.026 58.200 0.208 0.000 0.914 40 S CB 0.059 63.331 63.200 0.121 0.000 0.807 40 S HN 0.053 nan 8.310 nan 0.000 0.497 41 L N 2.633 124.040 121.223 0.306 0.000 2.439 41 L HA 0.393 4.737 4.340 0.008 0.000 0.261 41 L C -0.437 176.674 176.870 0.403 0.000 1.153 41 L CA -0.678 54.364 54.840 0.335 0.000 0.808 41 L CB 0.226 42.495 42.059 0.349 0.000 1.126 41 L HN 0.194 nan 8.230 nan 0.000 0.460 42 N N 1.819 120.658 118.700 0.233 0.000 2.426 42 N HA 0.485 5.230 4.740 0.008 0.000 0.275 42 N C -1.075 174.539 175.510 0.174 0.000 1.019 42 N CA -0.266 52.839 53.050 0.091 0.000 0.941 42 N CB 1.351 39.840 38.487 0.004 0.000 1.123 42 N HN 0.466 nan 8.380 nan 0.000 0.486 43 Y N -1.637 118.709 120.300 0.077 0.000 2.677 43 Y HA 0.551 5.106 4.550 0.008 0.000 0.334 43 Y C -1.145 174.790 175.900 0.058 0.000 1.196 43 Y CA -1.254 56.878 58.100 0.054 0.000 1.059 43 Y CB 1.329 39.858 38.460 0.115 0.000 1.315 43 Y HN 0.386 nan 8.280 nan 0.000 0.455 44 E N 2.184 122.546 120.200 0.269 0.000 2.256 44 E HA 0.637 4.991 4.350 0.008 0.000 0.268 44 E C -2.148 174.682 176.600 0.384 0.000 0.877 44 E CA -0.874 55.664 56.400 0.231 0.000 0.757 44 E CB 1.725 31.480 29.700 0.092 0.000 1.183 44 E HN 0.802 nan 8.360 nan 0.000 0.418 45 L N 3.131 124.646 121.223 0.487 0.000 2.343 45 L HA 0.418 4.763 4.340 0.008 0.000 0.278 45 L C -0.487 176.662 176.870 0.465 0.000 0.996 45 L CA -0.889 54.258 54.840 0.512 0.000 0.831 45 L CB 1.985 44.403 42.059 0.598 0.000 1.232 45 L HN 0.438 nan 8.230 nan 0.000 0.413 46 S N 3.888 119.769 115.700 0.302 0.000 2.465 46 S HA 0.643 5.117 4.470 0.008 0.000 0.279 46 S C -0.497 174.220 174.600 0.195 0.000 1.201 46 S CA -0.446 57.864 58.200 0.182 0.000 1.053 46 S CB 0.269 63.520 63.200 0.086 0.000 0.953 46 S HN 0.442 nan 8.310 nan 0.000 0.488 47 F N 1.481 121.429 119.950 -0.003 0.000 2.650 47 F HA 0.842 5.374 4.527 0.008 0.000 0.320 47 F C -0.948 174.794 175.800 -0.097 0.000 1.091 47 F CA -1.709 56.207 58.000 -0.141 0.000 0.962 47 F CB 0.993 39.795 39.000 -0.330 0.000 1.363 47 F HN 0.457 nan 8.300 nan 0.000 0.482 48 I N 0.085 120.660 120.570 0.008 0.000 2.646 48 I HA 0.765 4.940 4.170 0.008 0.000 0.299 48 I C -1.004 175.211 176.117 0.163 0.000 1.036 48 I CA -0.813 60.476 61.300 -0.019 0.000 1.074 48 I CB 2.069 40.043 38.000 -0.042 0.000 1.258 48 I HN 0.693 nan 8.210 nan 0.000 0.430 49 S N 6.289 122.077 115.700 0.146 0.000 2.640 49 S HA 0.646 5.120 4.470 0.008 0.000 0.320 49 S C -0.747 173.927 174.600 0.124 0.000 1.097 49 S CA -0.629 57.709 58.200 0.230 0.000 1.092 49 S CB 0.416 63.797 63.200 0.302 0.000 0.988 49 S HN 0.558 nan 8.310 nan 0.000 0.470 50 I N 5.462 126.096 120.570 0.108 0.000 2.377 50 I HA 0.492 4.667 4.170 0.008 0.000 0.293 50 I C -0.052 176.108 176.117 0.072 0.000 0.987 50 I CA -0.664 60.676 61.300 0.066 0.000 1.185 50 I CB 1.401 39.423 38.000 0.037 0.000 1.341 50 I HN 0.761 nan 8.210 nan 0.000 0.455 51 N N 4.054 122.788 118.700 0.056 0.000 3.418 51 N HA 0.312 5.057 4.740 0.008 0.000 0.316 51 N C -0.039 175.491 175.510 0.033 0.000 1.601 51 N CA -0.920 52.159 53.050 0.048 0.000 0.805 51 N CB 0.570 39.093 38.487 0.059 0.000 1.873 51 N HN 0.122 nan 8.380 nan 0.000 0.615 52 K N -0.885 119.532 120.400 0.028 0.000 2.365 52 K HA 0.107 4.432 4.320 0.008 0.000 0.199 52 K C 1.244 177.859 176.600 0.025 0.000 1.045 52 K CA 1.067 57.367 56.287 0.022 0.000 0.962 52 K CB -0.084 32.426 32.500 0.017 0.000 0.759 52 K HN 0.430 nan 8.250 nan 0.000 0.469 53 Q N -1.065 118.755 119.800 0.032 0.000 2.311 53 Q HA 0.169 4.514 4.340 0.008 0.000 0.203 53 Q C 0.639 176.657 176.000 0.029 0.000 0.954 53 Q CA 0.878 56.700 55.803 0.032 0.000 0.885 53 Q CB 0.714 29.476 28.738 0.040 0.000 0.963 53 Q HN 0.339 nan 8.270 nan 0.000 0.471 54 G N -1.616 107.202 108.800 0.029 0.000 2.302 54 G HA2 0.054 4.019 3.960 0.008 0.000 0.264 54 G HA3 0.054 4.019 3.960 0.008 0.000 0.264 54 G C -1.676 173.240 174.900 0.026 0.000 1.335 54 G CA -0.626 44.488 45.100 0.023 0.000 0.982 54 G HN -0.087 nan 8.290 nan 0.000 0.473 55 V N 0.982 120.906 119.914 0.017 0.000 2.409 55 V HA 0.677 4.802 4.120 0.008 0.000 0.291 55 V C 0.010 176.107 176.094 0.006 0.000 1.020 55 V CA -0.465 61.843 62.300 0.013 0.000 0.848 55 V CB 1.446 33.268 31.823 -0.001 0.000 0.990 55 V HN 0.794 nan 8.190 nan 0.000 0.430 56 E N 2.574 122.778 120.200 0.008 0.000 2.171 56 E HA 0.528 4.882 4.350 0.008 0.000 0.271 56 E C -0.848 175.706 176.600 -0.076 0.000 0.916 56 E CA -0.432 55.960 56.400 -0.013 0.000 0.774 56 E CB 1.597 31.307 29.700 0.017 0.000 1.128 56 E HN 0.676 nan 8.360 nan 0.000 0.403 57 S N 3.916 119.557 115.700 -0.099 0.000 2.457 57 S HA 0.462 4.937 4.470 0.008 0.000 0.289 57 S C -0.839 173.621 174.600 -0.234 0.000 1.163 57 S CA -0.690 57.411 58.200 -0.165 0.000 1.078 57 S CB 0.569 63.709 63.200 -0.100 0.000 0.987 57 S HN 0.333 nan 8.310 nan 0.000 0.482 58 L N 2.594 123.544 121.223 -0.455 0.000 2.393 58 L HA 0.595 4.939 4.340 0.008 0.000 0.260 58 L C -0.167 176.438 176.870 -0.442 0.000 1.002 58 L CA -0.498 54.023 54.840 -0.532 0.000 0.818 58 L CB 1.979 43.440 42.059 -0.997 0.000 1.369 58 L HN 0.625 nan 8.230 nan 0.000 0.412 59 R N 1.421 121.862 120.500 -0.099 0.000 2.513 59 R HA 0.471 4.815 4.340 0.008 0.000 0.301 59 R C -2.000 174.499 176.300 0.332 0.000 0.968 59 R CA -0.582 55.587 56.100 0.116 0.000 0.872 59 R CB 1.590 31.931 30.300 0.069 0.000 1.177 59 R HN 0.568 nan 8.270 nan 0.000 0.444 60 Y N 4.004 124.523 120.300 0.366 0.000 2.328 60 Y HA 0.456 5.010 4.550 0.008 0.000 0.336 60 Y C -0.972 175.067 175.900 0.231 0.000 0.960 60 Y CA -0.757 57.553 58.100 0.351 0.000 1.134 60 Y CB 1.209 39.975 38.460 0.510 0.000 1.166 60 Y HN 0.505 nan 8.280 nan 0.000 0.464 61 R N 4.137 124.416 120.500 -0.370 0.000 2.514 61 R HA 0.392 4.736 4.340 0.008 0.000 0.301 61 R C -1.574 174.269 176.300 -0.761 0.000 0.962 61 R CA -1.017 54.831 56.100 -0.420 0.000 0.882 61 R CB 1.557 31.717 30.300 -0.233 0.000 1.143 61 R HN 0.762 nan 8.270 nan 0.000 0.452 62 H N 0.495 119.049 119.070 -0.861 0.000 2.806 62 H HA 0.715 5.275 4.556 0.008 0.000 0.367 62 H C -1.728 173.301 175.328 -0.498 0.000 1.136 62 H CA -0.443 55.138 56.048 -0.778 0.000 1.178 62 H CB 1.853 31.021 29.762 -0.990 0.000 1.718 62 H HN 0.764 nan 8.280 nan 0.000 0.540 63 A N 3.834 126.112 122.820 -0.905 0.000 2.587 63 A HA 0.671 4.996 4.320 0.008 0.000 0.293 63 A C -1.452 175.818 177.584 -0.523 0.000 1.087 63 A CA -0.886 50.838 52.037 -0.523 0.000 0.692 63 A CB 1.784 20.608 19.000 -0.294 0.000 1.291 63 A HN 0.678 nan 8.150 nan 0.000 0.407 64 R N 0.430 120.795 120.500 -0.225 0.000 2.409 64 R HA 0.646 4.990 4.340 0.008 0.000 0.313 64 R C -1.932 174.321 176.300 -0.078 0.000 0.953 64 R CA -0.345 55.684 56.100 -0.119 0.000 0.849 64 R CB 1.124 31.421 30.300 -0.004 0.000 1.171 64 R HN 0.677 nan 8.270 nan 0.000 0.458 65 L N 4.268 125.444 121.223 -0.077 0.000 2.325 65 L HA 0.453 4.797 4.340 0.008 0.000 0.281 65 L C -0.825 176.024 176.870 -0.035 0.000 1.004 65 L CA 0.147 54.955 54.840 -0.053 0.000 0.823 65 L CB 1.527 43.549 42.059 -0.062 0.000 1.236 65 L HN 0.828 nan 8.230 nan 0.000 0.415 66 D N 3.850 124.236 120.400 -0.022 0.000 2.723 66 D HA -0.256 4.389 4.640 0.008 0.000 0.236 66 D C 0.516 176.811 176.300 -0.008 0.000 1.138 66 D CA 1.287 55.279 54.000 -0.014 0.000 0.676 66 D CB -0.771 40.020 40.800 -0.015 0.000 1.069 66 D HN 0.957 nan 8.370 nan 0.000 0.430 67 N N -0.541 118.157 118.700 -0.003 0.000 2.741 67 N HA -0.270 4.475 4.740 0.008 0.000 0.251 67 N C -0.496 175.017 175.510 0.006 0.000 1.112 67 N CA 1.538 54.593 53.050 0.008 0.000 0.750 67 N CB -0.451 38.042 38.487 0.011 0.000 1.119 67 N HN 0.625 nan 8.380 nan 0.000 0.561 68 R N 0.400 120.894 120.500 -0.009 0.000 2.437 68 R HA 0.459 4.804 4.340 0.008 0.000 0.310 68 R C -2.640 173.637 176.300 -0.038 0.000 0.955 68 R CA -1.984 54.106 56.100 -0.016 0.000 0.851 68 R CB 1.340 31.625 30.300 -0.024 0.000 1.161 68 R HN 0.021 nan 8.270 nan 0.000 0.446 69 P HA 0.113 nan 4.420 nan 0.000 0.276 69 P C -1.124 176.109 177.300 -0.112 0.000 1.235 69 P CA -0.339 62.732 63.100 -0.049 0.000 0.772 69 P CB 0.853 32.599 31.700 0.075 0.000 0.871 70 L N 3.148 124.222 121.223 -0.249 0.000 2.365 70 L HA 0.808 5.152 4.340 0.008 0.000 0.273 70 L C 0.089 176.788 176.870 -0.287 0.000 1.000 70 L CA -0.689 54.020 54.840 -0.218 0.000 0.819 70 L CB 1.454 43.386 42.059 -0.211 0.000 1.284 70 L HN 0.530 nan 8.230 nan 0.000 0.418 71 A N 2.968 125.684 122.820 -0.172 0.000 2.594 71 A HA 0.778 5.102 4.320 0.008 0.000 0.295 71 A C -1.540 175.966 177.584 -0.130 0.000 1.071 71 A CA -0.507 51.412 52.037 -0.197 0.000 0.685 71 A CB 2.040 21.032 19.000 -0.012 0.000 1.285 71 A HN 0.584 nan 8.150 nan 0.000 0.405 72 Q N 0.805 120.498 119.800 -0.178 0.000 2.305 72 Q HA 0.628 4.972 4.340 0.008 0.000 0.271 72 Q C -2.327 173.714 176.000 0.068 0.000 1.046 72 Q CA -0.735 55.037 55.803 -0.053 0.000 0.798 72 Q CB 2.003 30.694 28.738 -0.079 0.000 1.286 72 Q HN 0.841 nan 8.270 nan 0.000 0.435 73 L N 4.958 126.285 121.223 0.174 0.000 2.319 73 L HA 0.494 4.838 4.340 0.008 0.000 0.281 73 L C -1.886 175.076 176.870 0.153 0.000 1.005 73 L CA -0.526 54.480 54.840 0.277 0.000 0.828 73 L CB 1.435 43.700 42.059 0.342 0.000 1.227 73 L HN 0.653 nan 8.230 nan 0.000 0.415 74 L N 4.385 125.681 121.223 0.122 0.000 2.317 74 L HA 0.550 4.895 4.340 0.008 0.000 0.281 74 L C -0.494 176.398 176.870 0.037 0.000 1.024 74 L CA 0.046 54.922 54.840 0.061 0.000 0.810 74 L CB 1.719 43.795 42.059 0.028 0.000 1.240 74 L HN 0.796 nan 8.230 nan 0.000 0.427 75 Q N 3.918 123.738 119.800 0.032 0.000 2.293 75 Q HA 0.345 4.690 4.340 0.008 0.000 0.261 75 Q C -0.482 175.517 176.000 -0.001 0.000 0.960 75 Q CA -0.546 55.262 55.803 0.009 0.000 0.882 75 Q CB 1.425 30.185 28.738 0.036 0.000 1.275 75 Q HN 0.768 nan 8.270 nan 0.000 0.445 76 M N 1.426 121.013 119.600 -0.021 0.000 2.447 76 M HA 0.267 4.752 4.480 0.008 0.000 0.255 76 M C -0.924 175.365 176.300 -0.019 0.000 1.289 76 M CA 0.522 55.805 55.300 -0.029 0.000 1.128 76 M CB 0.512 33.078 32.600 -0.057 0.000 1.540 76 M HN 0.568 nan 8.290 nan 0.000 0.557 77 D N -0.125 120.265 120.400 -0.016 0.000 2.340 77 D HA 0.626 5.270 4.640 0.008 0.000 0.240 77 D C 0.716 177.018 176.300 0.003 0.000 1.001 77 D CA 0.478 54.474 54.000 -0.008 0.000 0.888 77 D CB 1.555 42.348 40.800 -0.011 0.000 1.310 77 D HN 0.323 nan 8.370 nan 0.000 0.474 78 G N 1.442 110.246 108.800 0.007 0.000 2.512 78 G HA2 -0.173 3.792 3.960 0.008 0.000 0.240 78 G HA3 -0.173 3.792 3.960 0.008 0.000 0.240 78 G C -2.304 172.608 174.900 0.019 0.000 1.246 78 G CA -0.934 44.174 45.100 0.014 0.000 0.919 78 G HN 0.544 nan 8.290 nan 0.000 0.577 79 P HA 0.380 nan 4.420 nan 0.000 0.268 79 P C 0.147 177.470 177.300 0.038 0.000 1.205 79 P CA -0.199 62.921 63.100 0.034 0.000 0.771 79 P CB 0.431 32.157 31.700 0.043 0.000 0.858 80 R N 3.180 123.703 120.500 0.038 0.000 3.688 80 R HA 0.082 4.426 4.340 0.008 0.000 0.194 80 R C -0.001 176.337 176.300 0.064 0.000 1.677 80 R CA -0.161 55.962 56.100 0.038 0.000 1.351 80 R CB -0.408 29.906 30.300 0.023 0.000 1.338 80 R HN 0.392 nan 8.270 nan 0.000 0.731 81 R N 1.785 122.329 120.500 0.074 0.000 2.347 81 R HA 0.070 4.414 4.340 0.008 0.000 0.304 81 R C -0.399 175.963 176.300 0.103 0.000 1.072 81 R CA 0.286 56.448 56.100 0.104 0.000 0.980 81 R CB 0.889 31.251 30.300 0.105 0.000 0.986 81 R HN 0.476 nan 8.270 nan 0.000 0.448 82 E N 2.802 123.086 120.200 0.140 0.000 2.292 82 E HA 0.342 4.696 4.350 0.008 0.000 0.272 82 E C -1.576 175.124 176.600 0.167 0.000 0.881 82 E CA -0.777 55.697 56.400 0.124 0.000 0.754 82 E CB 2.126 31.861 29.700 0.059 0.000 1.201 82 E HN 0.213 nan 8.360 nan 0.000 0.425 83 V N 3.693 123.659 119.914 0.086 0.000 2.588 83 V HA 0.451 4.576 4.120 0.008 0.000 0.304 83 V C -0.446 175.640 176.094 -0.014 0.000 1.042 83 V CA -0.778 61.493 62.300 -0.048 0.000 0.877 83 V CB 1.724 33.444 31.823 -0.172 0.000 0.996 83 V HN 0.475 nan 8.190 nan 0.000 0.425 84 V N 3.994 123.890 119.914 -0.030 0.000 2.769 84 V HA 0.564 4.689 4.120 0.008 0.000 0.312 84 V C -0.409 175.649 176.094 -0.060 0.000 1.061 84 V CA -0.620 61.674 62.300 -0.010 0.000 0.931 84 V CB 1.950 33.798 31.823 0.041 0.000 1.010 84 V HN 0.953 nan 8.190 nan 0.000 0.433 85 Q N 3.526 123.305 119.800 -0.035 0.000 2.333 85 Q HA 0.561 4.905 4.340 0.008 0.000 0.267 85 Q C -1.017 174.961 176.000 -0.036 0.000 1.012 85 Q CA -0.763 55.020 55.803 -0.034 0.000 0.824 85 Q CB 1.662 30.407 28.738 0.012 0.000 1.290 85 Q HN 0.650 nan 8.270 nan 0.000 0.449 86 R N 2.804 123.284 120.500 -0.033 0.000 2.422 86 R HA 0.367 4.712 4.340 0.008 0.000 0.307 86 R C 0.244 176.529 176.300 -0.024 0.000 1.004 86 R CA 0.536 56.616 56.100 -0.032 0.000 0.882 86 R CB 1.491 31.776 30.300 -0.024 0.000 1.164 86 R HN 1.068 nan 8.270 nan 0.000 0.489 87 G N 3.460 112.248 108.800 -0.021 0.000 3.879 87 G HA2 -0.473 3.491 3.960 0.008 0.000 0.318 87 G HA3 -0.473 3.491 3.960 0.008 0.000 0.318 87 G C 0.602 175.496 174.900 -0.009 0.000 1.344 87 G CA 1.236 46.330 45.100 -0.011 0.000 1.024 87 G HN 0.604 nan 8.290 nan 0.000 0.681 88 N N -0.339 118.349 118.700 -0.020 0.000 2.152 88 N HA 0.060 4.805 4.740 0.008 0.000 0.309 88 N C -0.316 175.175 175.510 -0.032 0.000 1.006 88 N CA 1.178 54.214 53.050 -0.024 0.000 0.678 88 N CB 0.287 38.764 38.487 -0.016 0.000 2.012 88 N HN 0.769 nan 8.380 nan 0.000 0.795 89 E N 1.706 121.890 120.200 -0.027 0.000 2.179 89 E HA 0.363 4.718 4.350 0.008 0.000 0.275 89 E C -0.603 175.966 176.600 -0.053 0.000 0.945 89 E CA -0.645 55.739 56.400 -0.026 0.000 0.792 89 E CB 2.142 31.835 29.700 -0.011 0.000 1.125 89 E HN 0.106 nan 8.360 nan 0.000 0.397 90 I N 2.011 122.538 120.570 -0.072 0.000 2.382 90 I HA 0.205 4.379 4.170 0.008 0.000 0.285 90 I C -0.439 175.504 176.117 -0.290 0.000 1.007 90 I CA -0.753 60.433 61.300 -0.189 0.000 1.142 90 I CB 0.983 38.865 38.000 -0.197 0.000 1.289 90 I HN 0.373 nan 8.210 nan 0.000 0.453 91 S N 6.329 121.815 115.700 -0.357 0.000 2.451 91 S HA 0.647 5.121 4.470 0.008 0.000 0.301 91 S C -0.825 173.366 174.600 -0.681 0.000 1.116 91 S CA -0.472 57.480 58.200 -0.413 0.000 1.093 91 S CB 0.965 64.033 63.200 -0.220 0.000 1.017 91 S HN 0.304 nan 8.310 nan 0.000 0.482 92 Y N 1.739 121.568 120.300 -0.785 0.000 2.331 92 Y HA 0.591 5.146 4.550 0.008 0.000 0.338 92 Y C -0.472 174.964 175.900 -0.773 0.000 0.992 92 Y CA -0.994 56.689 58.100 -0.694 0.000 1.121 92 Y CB 0.678 38.549 38.460 -0.982 0.000 1.184 92 Y HN 0.527 nan 8.280 nan 0.000 0.469 93 F N 1.461 121.384 119.950 -0.045 0.000 2.520 93 F HA 0.578 5.110 4.527 0.008 0.000 0.322 93 F C -0.229 175.589 175.800 0.030 0.000 1.103 93 F CA -1.008 56.987 58.000 -0.009 0.000 0.926 93 F CB 2.186 41.173 39.000 -0.022 0.000 1.154 93 F HN 0.388 nan 8.300 nan 0.000 0.453 94 E N 3.378 123.707 120.200 0.215 0.000 2.406 94 E HA 0.311 4.665 4.350 0.008 0.000 0.297 94 E C -2.862 173.816 176.600 0.130 0.000 0.917 94 E CA -2.239 54.252 56.400 0.152 0.000 0.795 94 E CB 2.058 31.837 29.700 0.132 0.000 1.285 94 E HN 0.171 nan 8.360 nan 0.000 0.400 95 P HA 0.041 nan 4.420 nan 0.000 0.261 95 P C 0.635 177.979 177.300 0.074 0.000 1.173 95 P CA 1.648 64.796 63.100 0.081 0.000 0.760 95 P CB 0.596 32.332 31.700 0.061 0.000 0.783 96 G N 1.339 110.180 108.800 0.069 0.000 2.363 96 G HA2 -0.239 3.725 3.960 0.008 0.000 0.238 96 G HA3 -0.239 3.725 3.960 0.008 0.000 0.238 96 G C -0.108 174.830 174.900 0.064 0.000 1.062 96 G CA -0.244 44.891 45.100 0.058 0.000 0.629 96 G HN 0.476 nan 8.290 nan 0.000 0.514 97 L N 1.132 122.403 121.223 0.080 0.000 2.416 97 L HA 0.648 4.993 4.340 0.008 0.000 0.262 97 L C 0.301 177.232 176.870 0.100 0.000 1.093 97 L CA -0.981 53.913 54.840 0.090 0.000 0.801 97 L CB 1.093 43.220 42.059 0.112 0.000 1.191 97 L HN 0.120 nan 8.230 nan 0.000 0.459 98 E N 2.725 122.989 120.200 0.106 0.000 2.167 98 E HA 0.283 4.637 4.350 0.008 0.000 0.284 98 E C -2.180 174.507 176.600 0.145 0.000 1.016 98 E CA -1.890 54.573 56.400 0.105 0.000 0.817 98 E CB 0.553 30.299 29.700 0.077 0.000 1.080 98 E HN 0.294 nan 8.360 nan 0.000 0.397 99 P HA 0.039 nan 4.420 nan 0.000 0.265 99 P C -0.600 176.678 177.300 -0.036 0.000 1.193 99 P CA 0.234 63.226 63.100 -0.179 0.000 0.765 99 P CB -0.001 31.506 31.700 -0.323 0.000 0.823 100 F N -1.131 118.715 119.950 -0.174 0.000 2.613 100 F HA 0.679 5.211 4.527 0.008 0.000 0.310 100 F C -0.954 174.849 175.800 0.005 0.000 1.085 100 F CA -0.948 57.004 58.000 -0.080 0.000 0.945 100 F CB 1.275 40.235 39.000 -0.067 0.000 1.298 100 F HN 0.039 nan 8.300 nan 0.000 0.455 101 T N 3.963 118.618 114.554 0.168 0.000 2.792 101 T HA 0.700 5.054 4.350 0.008 0.000 0.280 101 T C -0.425 174.396 174.700 0.202 0.000 0.990 101 T CA -0.510 61.653 62.100 0.104 0.000 0.960 101 T CB 1.272 70.156 68.868 0.026 0.000 0.939 101 T HN 0.586 nan 8.240 nan 0.000 0.439 102 L N 2.412 123.774 121.223 0.232 0.000 2.271 102 L HA 0.616 4.960 4.340 0.008 0.000 0.265 102 L C 0.218 177.139 176.870 0.084 0.000 1.013 102 L CA -1.404 53.547 54.840 0.184 0.000 0.820 102 L CB 1.132 43.343 42.059 0.254 0.000 1.352 102 L HN 0.451 nan 8.230 nan 0.000 0.443 103 N N 0.386 119.110 118.700 0.039 0.000 2.479 103 N HA 0.647 5.392 4.740 0.008 0.000 0.285 103 N C -0.415 175.062 175.510 -0.056 0.000 1.075 103 N CA -0.043 53.001 53.050 -0.009 0.000 0.967 103 N CB 1.920 40.399 38.487 -0.013 0.000 1.137 103 N HN 0.787 nan 8.380 nan 0.000 0.472 104 G N 0.295 109.036 108.800 -0.100 0.000 2.616 104 G HA2 0.124 4.089 3.960 0.008 0.000 0.294 104 G HA3 0.124 4.089 3.960 0.008 0.000 0.294 104 G C -0.555 174.229 174.900 -0.193 0.000 1.489 104 G CA -0.510 44.461 45.100 -0.215 0.000 0.836 104 G HN 0.362 nan 8.290 nan 0.000 0.527 105 D N -0.760 119.494 120.400 -0.242 0.000 2.354 105 D HA 0.134 4.779 4.640 0.008 0.000 0.209 105 D C 0.433 176.702 176.300 -0.052 0.000 1.015 105 D CA 1.108 55.048 54.000 -0.101 0.000 0.867 105 D CB 0.371 41.151 40.800 -0.034 0.000 0.933 105 D HN 0.525 nan 8.370 nan 0.000 0.520 106 Y N -1.386 118.836 120.300 -0.129 0.000 2.638 106 Y HA 0.585 5.139 4.550 0.007 0.000 0.339 106 Y C -0.910 174.967 175.900 -0.038 0.000 1.084 106 Y CA -1.582 56.425 58.100 -0.154 0.000 1.068 106 Y CB 0.803 38.991 38.460 -0.453 0.000 1.294 106 Y HN -0.367 nan 8.280 nan 0.000 0.480 107 I N 3.070 123.799 120.570 0.265 0.000 2.312 107 I HA 0.277 4.451 4.170 0.008 0.000 0.291 107 I C -0.498 175.838 176.117 0.365 0.000 1.031 107 I CA -1.037 60.395 61.300 0.220 0.000 1.293 107 I CB 1.236 39.373 38.000 0.228 0.000 1.403 107 I HN 0.434 nan 8.210 nan 0.000 0.484 108 V N 6.579 126.709 119.914 0.360 0.000 2.540 108 V HA -0.054 4.071 4.120 0.008 0.000 0.297 108 V C 0.508 176.765 176.094 0.273 0.000 1.024 108 V CA 0.267 62.810 62.300 0.404 0.000 1.105 108 V CB -0.024 32.013 31.823 0.356 0.000 0.938 108 V HN 0.876 nan 8.190 nan 0.000 0.482 109 D N 2.315 122.844 120.400 0.215 0.000 2.835 109 D HA -0.158 4.486 4.640 0.008 0.000 0.230 109 D C 1.070 177.498 176.300 0.214 0.000 1.130 109 D CA 1.229 55.342 54.000 0.188 0.000 0.738 109 D CB -0.929 39.991 40.800 0.199 0.000 1.090 109 D HN 0.884 nan 8.370 nan 0.000 0.433 110 S N -1.407 114.377 115.700 0.139 0.000 2.965 110 S HA 0.319 4.794 4.470 0.008 0.000 0.165 110 S C 0.687 175.163 174.600 -0.206 0.000 0.735 110 S CA -0.494 57.744 58.200 0.064 0.000 0.985 110 S CB 0.487 63.620 63.200 -0.110 0.000 0.675 110 S HN 0.063 nan 8.310 nan 0.000 0.592 111 L N 3.432 124.345 121.223 -0.517 0.000 2.452 111 L HA 0.477 4.822 4.340 0.008 0.000 0.267 111 L C -2.314 174.198 176.870 -0.597 0.000 1.188 111 L CA -1.887 52.488 54.840 -0.775 0.000 0.821 111 L CB -0.852 40.750 42.059 -0.763 0.000 1.102 111 L HN 0.330 nan 8.230 nan 0.000 0.470 112 P HA 0.084 nan 4.420 nan 0.000 0.269 112 P C 0.414 177.464 177.300 -0.416 0.000 1.215 112 P CA -0.149 62.676 63.100 -0.457 0.000 0.780 112 P CB 0.348 31.779 31.700 -0.449 0.000 0.898 113 S N 1.637 117.208 115.700 -0.214 0.000 2.474 113 S HA -0.108 4.366 4.470 0.008 0.000 0.235 113 S C 1.779 176.190 174.600 -0.316 0.000 0.997 113 S CA 0.279 58.394 58.200 -0.141 0.000 0.949 113 S CB -0.918 62.224 63.200 -0.097 0.000 0.766 113 S HN 0.398 nan 8.310 nan 0.000 0.517 114 L N 1.284 122.225 121.223 -0.470 0.000 2.042 114 L HA -0.093 4.252 4.340 0.008 0.000 0.210 114 L C 1.908 178.479 176.870 -0.498 0.000 1.076 114 L CA 1.724 56.188 54.840 -0.626 0.000 0.749 114 L CB -0.580 40.953 42.059 -0.876 0.000 0.893 114 L HN 0.300 nan 8.230 nan 0.000 0.432 115 I N -0.717 119.498 120.570 -0.591 0.000 2.567 115 I HA -0.275 3.900 4.170 0.008 0.000 0.257 115 I C 1.951 177.699 176.117 -0.616 0.000 1.184 115 I CA 1.228 62.163 61.300 -0.608 0.000 1.451 115 I CB -1.569 35.923 38.000 -0.847 0.000 1.089 115 I HN 0.306 nan 8.210 nan 0.000 0.441 116 Y N 0.848 120.972 120.300 -0.293 0.000 2.466 116 Y HA 0.118 4.672 4.550 0.008 0.000 0.272 116 Y C 1.301 176.995 175.900 -0.345 0.000 1.169 116 Y CA -0.379 57.562 58.100 -0.266 0.000 1.285 116 Y CB -0.329 37.970 38.460 -0.268 0.000 1.078 116 Y HN -0.049 nan 8.280 nan 0.000 0.523 117 T N 1.013 115.282 114.554 -0.475 0.000 2.918 117 T HA -0.061 4.293 4.350 0.008 0.000 0.302 117 T C -0.047 174.242 174.700 -0.685 0.000 1.045 117 T CA -0.352 61.282 62.100 -0.776 0.000 1.114 117 T CB 0.544 68.536 68.868 -1.460 0.000 0.965 117 T HN 0.097 nan 8.240 nan 0.000 0.540 118 D N 1.683 121.798 120.400 -0.474 0.000 2.453 118 D HA 0.130 4.775 4.640 0.008 0.000 0.223 118 D C 0.373 176.483 176.300 -0.316 0.000 1.183 118 D CA -0.574 53.257 54.000 -0.282 0.000 0.933 118 D CB -0.301 40.409 40.800 -0.151 0.000 1.038 118 D HN 0.443 nan 8.370 nan 0.000 0.513 119 F N 2.072 121.915 119.950 -0.178 0.000 2.333 119 F HA -0.067 4.465 4.527 0.008 0.000 0.300 119 F C 2.440 178.207 175.800 -0.054 0.000 1.083 119 F CA 0.655 58.532 58.000 -0.205 0.000 1.395 119 F CB 0.078 38.827 39.000 -0.418 0.000 1.056 119 F HN 0.299 nan 8.300 nan 0.000 0.529 120 K N 0.735 121.190 120.400 0.091 0.000 2.057 120 K HA -0.198 4.126 4.320 0.008 0.000 0.206 120 K C 2.405 179.019 176.600 0.023 0.000 1.050 120 K CA 1.136 57.465 56.287 0.069 0.000 0.935 120 K CB -0.135 32.387 32.500 0.037 0.000 0.715 120 K HN 0.074 nan 8.250 nan 0.000 0.439 121 R N 0.366 120.854 120.500 -0.018 0.000 2.105 121 R HA -0.159 4.186 4.340 0.008 0.000 0.239 121 R C 1.952 178.168 176.300 -0.140 0.000 1.135 121 R CA 1.391 57.477 56.100 -0.025 0.000 0.967 121 R CB -0.182 30.110 30.300 -0.013 0.000 0.861 121 R HN 0.133 nan 8.270 nan 0.000 0.442 122 L N 1.029 122.131 121.223 -0.201 0.000 2.156 122 L HA -0.092 4.253 4.340 0.008 0.000 0.208 122 L C 2.546 179.116 176.870 -0.500 0.000 1.095 122 L CA 1.826 56.393 54.840 -0.455 0.000 0.770 122 L CB -0.594 41.322 42.059 -0.239 0.000 0.914 122 L HN 0.297 nan 8.230 nan 0.000 0.439 123 S N -0.424 115.202 115.700 -0.125 0.000 2.402 123 S HA -0.116 4.358 4.470 0.008 0.000 0.233 123 S C -0.357 174.095 174.600 -0.247 0.000 1.030 123 S CA 1.147 59.264 58.200 -0.139 0.000 1.003 123 S CB -1.769 61.500 63.200 0.115 0.000 0.813 123 S HN 0.323 nan 8.310 nan 0.000 0.477 124 P HA 0.054 nan 4.420 nan 0.000 0.225 124 P C 0.761 178.040 177.300 -0.036 0.000 1.156 124 P CA 0.681 63.727 63.100 -0.089 0.000 0.787 124 P CB -0.242 31.483 31.700 0.042 0.000 0.802 125 Y N -5.308 115.001 120.300 0.015 0.000 2.527 125 Y HA 0.474 5.029 4.550 0.009 0.000 0.247 125 Y C -0.037 175.778 175.900 -0.142 0.000 1.138 125 Y CA -1.342 56.736 58.100 -0.038 0.000 1.228 125 Y CB -0.490 37.955 38.460 -0.026 0.000 1.252 125 Y HN -0.235 nan 8.280 nan 0.000 0.531 126 Y N 1.485 121.619 120.300 -0.276 0.000 2.524 126 Y HA 0.466 5.020 4.550 0.007 0.000 0.344 126 Y C -0.348 175.244 175.900 -0.513 0.000 1.012 126 Y CA -1.638 56.299 58.100 -0.273 0.000 1.068 126 Y CB 1.344 39.660 38.460 -0.240 0.000 1.249 126 Y HN 0.012 nan 8.280 nan 0.000 0.468 127 D N 2.696 122.975 120.400 -0.201 0.000 2.193 127 D HA 0.259 4.903 4.640 0.008 0.000 0.244 127 D C -1.135 175.061 176.300 -0.174 0.000 1.064 127 D CA -0.099 53.752 54.000 -0.249 0.000 0.845 127 D CB 1.150 41.907 40.800 -0.073 0.000 1.148 127 D HN 0.323 nan 8.370 nan 0.000 0.464 128 F N 2.226 122.203 119.950 0.046 0.000 2.361 128 F HA 0.416 4.947 4.527 0.008 0.000 0.364 128 F C 0.605 176.387 175.800 -0.028 0.000 1.120 128 F CA -0.917 57.079 58.000 -0.007 0.000 1.102 128 F CB 0.828 39.787 39.000 -0.067 0.000 1.183 128 F HN 0.004 nan 8.300 nan 0.000 0.476 129 I N 2.399 123.047 120.570 0.130 0.000 2.382 129 I HA 0.178 4.353 4.170 0.008 0.000 0.286 129 I C 0.118 176.231 176.117 -0.007 0.000 1.002 129 I CA -0.595 60.732 61.300 0.044 0.000 1.135 129 I CB 1.769 39.787 38.000 0.030 0.000 1.288 129 I HN 0.469 nan 8.210 nan 0.000 0.448 130 S N 4.412 120.099 115.700 -0.021 0.000 2.510 130 S HA 0.228 4.702 4.470 0.008 0.000 0.279 130 S C 0.522 175.085 174.600 -0.061 0.000 1.284 130 S CA -0.240 57.926 58.200 -0.055 0.000 1.059 130 S CB 0.818 63.990 63.200 -0.046 0.000 0.901 130 S HN 0.503 nan 8.310 nan 0.000 0.491 131 V N 4.811 124.667 119.914 -0.097 0.000 3.477 131 V HA 0.471 4.595 4.120 0.008 0.000 0.297 131 V C 0.989 177.031 176.094 -0.086 0.000 1.433 131 V CA 1.008 63.252 62.300 -0.094 0.000 1.052 131 V CB -0.329 31.416 31.823 -0.129 0.000 0.895 131 V HN 1.217 nan 8.190 nan 0.000 0.438 132 G N 1.422 110.169 108.800 -0.088 0.000 2.337 132 G HA2 -0.002 3.963 3.960 0.008 0.000 0.197 132 G HA3 -0.002 3.963 3.960 0.008 0.000 0.197 132 G C -0.663 174.197 174.900 -0.066 0.000 1.238 132 G CA -0.300 44.764 45.100 -0.060 0.000 1.119 132 G HN 0.542 nan 8.290 nan 0.000 0.514 133 R N -1.087 119.395 120.500 -0.029 0.000 2.740 133 R HA 0.862 5.207 4.340 0.008 0.000 0.273 133 R C -0.762 175.564 176.300 0.044 0.000 0.998 133 R CA -0.355 55.741 56.100 -0.005 0.000 0.900 133 R CB 1.882 32.177 30.300 -0.008 0.000 1.223 133 R HN 1.040 nan 8.270 nan 0.000 0.466 134 T N -0.497 114.115 114.554 0.096 0.000 2.731 134 T HA 0.501 4.855 4.350 0.008 0.000 0.300 134 T C -0.923 173.844 174.700 0.112 0.000 1.283 134 T CA -1.360 60.814 62.100 0.123 0.000 1.005 134 T CB 1.319 70.317 68.868 0.217 0.000 1.420 134 T HN 0.703 nan 8.240 nan 0.000 0.503 135 R N 0.401 120.945 120.500 0.073 0.000 2.474 135 R HA 0.786 5.131 4.340 0.008 0.000 0.295 135 R C -1.016 175.278 176.300 -0.011 0.000 0.980 135 R CA -0.959 55.161 56.100 0.033 0.000 0.934 135 R CB 0.834 31.142 30.300 0.013 0.000 1.101 135 R HN 0.411 nan 8.270 nan 0.000 0.469 136 I N 1.312 121.851 120.570 -0.051 0.000 2.533 136 I HA 0.253 4.427 4.170 0.008 0.000 0.290 136 I C 0.508 176.555 176.117 -0.117 0.000 1.056 136 I CA -0.874 60.345 61.300 -0.136 0.000 1.057 136 I CB 1.453 39.324 38.000 -0.215 0.000 1.240 136 I HN 1.007 nan 8.210 nan 0.000 0.423 137 A N 4.881 127.640 122.820 -0.102 0.000 2.783 137 A HA -0.243 4.081 4.320 0.008 0.000 0.292 137 A C 0.934 178.516 177.584 -0.003 0.000 1.495 137 A CA 1.413 53.419 52.037 -0.052 0.000 0.787 137 A CB -1.799 17.165 19.000 -0.059 0.000 1.017 137 A HN 1.056 nan 8.150 nan 0.000 0.516 138 D N -2.773 117.622 120.400 -0.008 0.000 3.076 138 D HA -0.181 4.464 4.640 0.008 0.000 0.218 138 D C -0.001 176.316 176.300 0.028 0.000 1.156 138 D CA 1.966 55.975 54.000 0.015 0.000 0.921 138 D CB -0.462 40.357 40.800 0.031 0.000 1.113 138 D HN 0.850 nan 8.370 nan 0.000 0.418 139 R N 0.499 121.002 120.500 0.006 0.000 2.599 139 R HA 0.400 4.744 4.340 0.008 0.000 0.295 139 R C -0.046 176.253 176.300 -0.002 0.000 0.963 139 R CA -0.953 55.153 56.100 0.010 0.000 0.883 139 R CB 1.516 31.797 30.300 -0.032 0.000 1.171 139 R HN 0.206 nan 8.270 nan 0.000 0.450 140 L N 2.583 123.814 121.223 0.014 0.000 2.453 140 L HA 0.181 4.525 4.340 0.008 0.000 0.272 140 L C -0.717 176.160 176.870 0.012 0.000 1.182 140 L CA 0.336 55.187 54.840 0.018 0.000 0.858 140 L CB 0.628 42.698 42.059 0.018 0.000 1.120 140 L HN 0.631 nan 8.230 nan 0.000 0.474 141 C N 4.146 123.467 119.300 0.036 0.000 2.626 141 C HA 0.389 4.854 4.460 0.008 0.000 0.310 141 C C -0.124 174.875 174.990 0.014 0.000 1.191 141 C CA -1.047 57.997 59.018 0.043 0.000 1.517 141 C CB 1.947 29.776 27.740 0.148 0.000 2.102 141 C HN 0.670 nan 8.230 nan 0.000 0.479 142 E N 1.714 121.893 120.200 -0.036 0.000 2.289 142 E HA 0.343 4.698 4.350 0.008 0.000 0.278 142 E C -0.733 175.769 176.600 -0.163 0.000 1.032 142 E CA 0.056 56.403 56.400 -0.088 0.000 0.854 142 E CB 1.421 31.060 29.700 -0.101 0.000 1.046 142 E HN 0.471 nan 8.360 nan 0.000 0.409 143 V N 5.134 124.904 119.914 -0.240 0.000 2.398 143 V HA 0.478 4.603 4.120 0.008 0.000 0.286 143 V C 0.287 176.177 176.094 -0.341 0.000 1.026 143 V CA -0.581 61.441 62.300 -0.463 0.000 0.868 143 V CB 0.944 32.408 31.823 -0.599 0.000 0.982 143 V HN 0.482 nan 8.190 nan 0.000 0.443 144 I N 4.562 124.919 120.570 -0.356 0.000 2.548 144 I HA 0.483 4.658 4.170 0.008 0.000 0.287 144 I C -0.147 175.873 176.117 -0.161 0.000 1.103 144 I CA -0.618 60.552 61.300 -0.216 0.000 1.049 144 I CB 2.244 40.119 38.000 -0.207 0.000 1.232 144 I HN 0.488 nan 8.210 nan 0.000 0.429 145 R N 4.396 124.856 120.500 -0.067 0.000 2.308 145 R HA 0.571 4.916 4.340 0.008 0.000 0.305 145 R C -0.939 175.461 176.300 0.167 0.000 1.053 145 R CA -0.561 55.561 56.100 0.036 0.000 0.957 145 R CB 1.628 31.950 30.300 0.036 0.000 1.022 145 R HN 0.317 nan 8.270 nan 0.000 0.461 146 V N 4.694 124.769 119.914 0.268 0.000 2.313 146 V HA 0.313 4.437 4.120 0.008 0.000 0.278 146 V C -0.436 175.960 176.094 0.504 0.000 1.017 146 V CA -0.620 61.946 62.300 0.444 0.000 0.823 146 V CB 1.472 33.552 31.823 0.430 0.000 1.010 146 V HN 0.449 nan 8.190 nan 0.000 0.443 147 V N 3.516 123.707 119.914 0.462 0.000 2.577 147 V HA 0.715 4.840 4.120 0.008 0.000 0.303 147 V C 0.428 176.607 176.094 0.141 0.000 1.042 147 V CA -0.941 61.550 62.300 0.318 0.000 0.872 147 V CB 1.857 33.777 31.823 0.161 0.000 0.998 147 V HN 0.893 nan 8.190 nan 0.000 0.423 148 A N 4.153 126.897 122.820 -0.126 0.000 2.488 148 A HA 0.339 4.664 4.320 0.008 0.000 0.249 148 A C 1.276 178.749 177.584 -0.186 0.000 1.083 148 A CA -0.017 51.701 52.037 -0.532 0.000 0.768 148 A CB 0.022 18.756 19.000 -0.442 0.000 1.017 148 A HN 0.937 nan 8.150 nan 0.000 0.496 149 R N 1.060 121.462 120.500 -0.164 0.000 2.120 149 R HA -0.128 4.217 4.340 0.008 0.000 0.234 149 R C 0.732 177.021 176.300 -0.020 0.000 1.123 149 R CA 1.577 57.640 56.100 -0.061 0.000 0.975 149 R CB -0.096 30.179 30.300 -0.042 0.000 0.866 149 R HN 0.920 nan 8.270 nan 0.000 0.446 150 D N -0.547 119.849 120.400 -0.007 0.000 2.336 150 D HA 0.018 4.663 4.640 0.008 0.000 0.229 150 D C 1.015 177.345 176.300 0.050 0.000 1.061 150 D CA 0.695 54.721 54.000 0.042 0.000 0.875 150 D CB -0.082 40.770 40.800 0.087 0.000 0.904 150 D HN 0.261 nan 8.370 nan 0.000 0.525 151 G N 0.509 109.323 108.800 0.023 0.000 2.203 151 G HA2 -0.352 3.612 3.960 0.008 0.000 0.263 151 G HA3 -0.352 3.612 3.960 0.008 0.000 0.263 151 G C 0.983 175.903 174.900 0.032 0.000 1.012 151 G CA 1.141 46.256 45.100 0.026 0.000 0.749 151 G HN 0.624 nan 8.290 nan 0.000 0.512 152 T N -3.485 111.099 114.554 0.050 0.000 3.044 152 T HA 0.465 4.820 4.350 0.008 0.000 0.250 152 T C 1.059 175.741 174.700 -0.030 0.000 1.081 152 T CA 0.604 62.740 62.100 0.061 0.000 1.040 152 T CB 0.654 69.626 68.868 0.173 0.000 0.962 152 T HN 0.539 nan 8.240 nan 0.000 0.506 153 R N -0.384 120.095 120.500 -0.035 0.000 2.888 153 R HA 0.582 4.927 4.340 0.008 0.000 0.266 153 R C -1.075 175.157 176.300 -0.114 0.000 1.020 153 R CA -1.013 54.990 56.100 -0.161 0.000 0.963 153 R CB 0.948 31.258 30.300 0.017 0.000 1.197 153 R HN 0.098 nan 8.270 nan 0.000 0.481 154 Y N 0.336 120.474 120.300 -0.269 0.000 2.607 154 Y HA 0.047 4.602 4.550 0.008 0.000 0.348 154 Y C 1.110 177.059 175.900 0.081 0.000 1.261 154 Y CA -0.293 57.703 58.100 -0.172 0.000 1.480 154 Y CB 0.317 38.587 38.460 -0.317 0.000 1.358 154 Y HN 0.541 nan 8.280 nan 0.000 0.630 155 S N 0.167 116.028 115.700 0.267 0.000 2.677 155 S HA 0.737 5.212 4.470 0.008 0.000 0.304 155 S C -1.543 173.123 174.600 0.110 0.000 1.108 155 S CA -0.924 57.458 58.200 0.303 0.000 0.944 155 S CB 1.361 64.711 63.200 0.249 0.000 1.127 155 S HN 0.401 nan 8.310 nan 0.000 0.511 156 Y N 0.248 120.724 120.300 0.295 0.000 2.420 156 Y HA 0.622 5.177 4.550 0.007 0.000 0.334 156 Y C 0.163 176.141 175.900 0.130 0.000 1.094 156 Y CA -0.895 57.327 58.100 0.204 0.000 1.126 156 Y CB 1.474 40.034 38.460 0.167 0.000 1.217 156 Y HN 0.767 nan 8.280 nan 0.000 0.462 157 I N 2.809 123.522 120.570 0.239 0.000 2.460 157 I HA 0.644 4.818 4.170 0.008 0.000 0.298 157 I C -1.401 174.789 176.117 0.121 0.000 0.989 157 I CA -0.789 60.556 61.300 0.075 0.000 1.173 157 I CB 0.863 38.765 38.000 -0.163 0.000 1.338 157 I HN 0.340 nan 8.210 nan 0.000 0.456 158 V N 6.301 126.161 119.914 -0.090 0.000 2.540 158 V HA 0.402 4.526 4.120 0.008 0.000 0.302 158 V C -0.873 175.134 176.094 -0.145 0.000 1.035 158 V CA -0.624 61.689 62.300 0.023 0.000 0.873 158 V CB 1.635 33.414 31.823 -0.072 0.000 0.992 158 V HN 0.657 nan 8.190 nan 0.000 0.428 159 W N 5.949 127.229 121.300 -0.033 0.000 2.329 159 W HA 0.661 5.326 4.660 0.008 0.000 0.312 159 W C -0.136 176.325 176.519 -0.096 0.000 1.054 159 W CA -0.612 56.697 57.345 -0.059 0.000 1.245 159 W CB 1.834 31.265 29.460 -0.050 0.000 1.255 159 W HN 0.659 nan 8.180 nan 0.000 0.436 160 M N 1.249 120.874 119.600 0.042 0.000 2.456 160 M HA 0.413 4.897 4.480 0.008 0.000 0.324 160 M C -0.597 175.666 176.300 -0.062 0.000 1.124 160 M CA -0.659 54.613 55.300 -0.046 0.000 0.959 160 M CB 2.000 34.532 32.600 -0.114 0.000 1.692 160 M HN 0.151 nan 8.290 nan 0.000 0.444 161 D N 2.432 122.764 120.400 -0.112 0.000 2.472 161 D HA 0.078 4.722 4.640 0.008 0.000 0.248 161 D C 0.604 176.873 176.300 -0.052 0.000 1.174 161 D CA 0.621 54.556 54.000 -0.107 0.000 0.883 161 D CB 1.188 41.888 40.800 -0.166 0.000 1.149 161 D HN 0.753 nan 8.370 nan 0.000 0.488 162 T N 2.964 117.500 114.554 -0.029 0.000 2.833 162 T HA -0.189 4.166 4.350 0.008 0.000 0.269 162 T C 1.525 176.220 174.700 -0.008 0.000 1.054 162 T CA 1.359 63.446 62.100 -0.022 0.000 1.135 162 T CB -0.068 68.792 68.868 -0.013 0.000 0.869 162 T HN 0.618 nan 8.240 nan 0.000 0.466 163 E N 1.098 121.308 120.200 0.017 0.000 2.014 163 E HA -0.100 4.255 4.350 0.008 0.000 0.190 163 E C 2.336 178.957 176.600 0.034 0.000 0.980 163 E CA 1.326 57.746 56.400 0.033 0.000 0.807 163 E CB -0.005 29.732 29.700 0.063 0.000 0.770 163 E HN 0.549 nan 8.360 nan 0.000 0.451 164 S N -0.712 115.025 115.700 0.061 0.000 2.501 164 S HA 0.082 4.557 4.470 0.008 0.000 0.220 164 S C 0.689 175.289 174.600 -0.000 0.000 0.997 164 S CA 0.320 58.555 58.200 0.057 0.000 0.919 164 S CB 0.302 63.586 63.200 0.140 0.000 0.778 164 S HN 0.199 nan 8.310 nan 0.000 0.523 165 K N -0.030 120.352 120.400 -0.031 0.000 3.500 165 K HA -0.113 4.212 4.320 0.008 0.000 0.313 165 K C -0.205 176.326 176.600 -0.116 0.000 1.338 165 K CA 0.525 56.764 56.287 -0.079 0.000 0.963 165 K CB -2.641 29.810 32.500 -0.082 0.000 1.267 165 K HN 0.531 nan 8.250 nan 0.000 0.448 166 L N 2.619 123.769 121.223 -0.120 0.000 2.439 166 L HA 0.162 4.506 4.340 0.008 0.000 0.269 166 L C -1.480 175.279 176.870 -0.185 0.000 1.179 166 L CA -1.611 53.112 54.840 -0.195 0.000 0.828 166 L CB 0.199 42.127 42.059 -0.220 0.000 1.106 166 L HN -0.134 nan 8.230 nan 0.000 0.467 167 P HA 0.070 nan 4.420 nan 0.000 0.276 167 P C -0.156 177.154 177.300 0.017 0.000 1.230 167 P CA -0.245 62.815 63.100 -0.067 0.000 0.776 167 P CB 1.296 32.930 31.700 -0.111 0.000 0.888 168 M N 1.739 121.349 119.600 0.017 0.000 2.538 168 M HA 0.186 4.671 4.480 0.008 0.000 0.259 168 M C 0.917 177.174 176.300 -0.072 0.000 1.217 168 M CA 0.726 55.969 55.300 -0.094 0.000 1.131 168 M CB 0.166 32.666 32.600 -0.166 0.000 1.382 168 M HN 0.430 nan 8.290 nan 0.000 0.520 169 R N 0.193 120.767 120.500 0.123 0.000 2.604 169 R HA 0.589 4.933 4.340 0.008 0.000 0.270 169 R C -2.082 174.480 176.300 0.436 0.000 1.052 169 R CA -0.262 55.902 56.100 0.107 0.000 0.902 169 R CB 2.451 32.511 30.300 -0.401 0.000 1.233 169 R HN -0.089 nan 8.270 nan 0.000 0.455 170 V N 3.316 123.501 119.914 0.453 0.000 2.569 170 V HA 0.343 4.468 4.120 0.008 0.000 0.301 170 V C -1.258 175.081 176.094 0.408 0.000 1.044 170 V CA -0.874 61.683 62.300 0.429 0.000 0.874 170 V CB 1.965 33.926 31.823 0.230 0.000 1.002 170 V HN 0.729 nan 8.190 nan 0.000 0.424 171 D N 3.674 124.355 120.400 0.469 0.000 2.217 171 D HA 0.543 5.187 4.640 0.008 0.000 0.243 171 D C -0.534 175.903 176.300 0.227 0.000 1.054 171 D CA -0.279 53.913 54.000 0.320 0.000 0.838 171 D CB 2.241 43.237 40.800 0.327 0.000 1.162 171 D HN 0.365 nan 8.370 nan 0.000 0.472 172 L N 3.176 124.438 121.223 0.065 0.000 2.275 172 L HA 0.449 4.794 4.340 0.008 0.000 0.288 172 L C -1.379 175.404 176.870 -0.145 0.000 1.046 172 L CA -0.242 54.469 54.840 -0.215 0.000 0.805 172 L CB 0.522 42.453 42.059 -0.213 0.000 1.193 172 L HN 0.294 nan 8.230 nan 0.000 0.426 173 L N 4.288 125.421 121.223 -0.149 0.000 2.346 173 L HA 0.471 4.816 4.340 0.008 0.000 0.276 173 L C -0.427 176.367 176.870 -0.126 0.000 1.006 173 L CA -1.152 53.637 54.840 -0.085 0.000 0.817 173 L CB 1.758 43.825 42.059 0.013 0.000 1.272 173 L HN 0.654 nan 8.230 nan 0.000 0.421 174 D N 1.785 122.090 120.400 -0.160 0.000 2.384 174 D HA 0.055 4.700 4.640 0.008 0.000 0.244 174 D C 0.836 177.185 176.300 0.082 0.000 1.251 174 D CA -0.265 53.692 54.000 -0.071 0.000 0.961 174 D CB 0.813 41.553 40.800 -0.101 0.000 1.116 174 D HN 0.356 nan 8.370 nan 0.000 0.484 175 R N -0.794 119.794 120.500 0.146 0.000 2.189 175 R HA -0.061 4.284 4.340 0.008 0.000 0.223 175 R C 0.485 176.819 176.300 0.056 0.000 1.092 175 R CA 0.949 57.108 56.100 0.097 0.000 0.989 175 R CB -0.052 30.296 30.300 0.079 0.000 0.876 175 R HN 0.510 nan 8.270 nan 0.000 0.457 176 D N -0.796 119.629 120.400 0.043 0.000 2.349 176 D HA 0.050 4.694 4.640 0.008 0.000 0.224 176 D C 1.168 177.483 176.300 0.026 0.000 1.029 176 D CA 0.850 54.867 54.000 0.028 0.000 0.879 176 D CB 0.640 41.452 40.800 0.019 0.000 0.906 176 D HN 0.421 nan 8.370 nan 0.000 0.528 177 G N 0.781 109.598 108.800 0.030 0.000 2.176 177 G HA2 -0.248 3.717 3.960 0.008 0.000 0.253 177 G HA3 -0.248 3.717 3.960 0.008 0.000 0.253 177 G C 0.217 175.131 174.900 0.023 0.000 0.979 177 G CA -0.232 44.887 45.100 0.032 0.000 0.641 177 G HN 0.184 nan 8.290 nan 0.000 0.530 178 E N 1.098 121.302 120.200 0.007 0.000 2.373 178 E HA 0.431 4.785 4.350 0.008 0.000 0.267 178 E C 0.705 177.293 176.600 -0.020 0.000 1.032 178 E CA 0.424 56.823 56.400 -0.002 0.000 0.889 178 E CB 1.145 30.839 29.700 -0.010 0.000 0.984 178 E HN 0.330 nan 8.360 nan 0.000 0.425 179 T N 2.032 116.583 114.554 -0.006 0.000 2.832 179 T HA 0.283 4.638 4.350 0.008 0.000 0.296 179 T C 1.165 175.843 174.700 -0.037 0.000 0.968 179 T CA -0.407 61.687 62.100 -0.010 0.000 1.107 179 T CB 0.218 69.107 68.868 0.035 0.000 0.916 179 T HN 0.376 nan 8.240 nan 0.000 0.517 180 L N 2.708 123.886 121.223 -0.075 0.000 2.316 180 L HA 0.455 4.800 4.340 0.008 0.000 0.207 180 L C 1.041 177.898 176.870 -0.022 0.000 1.070 180 L CA 0.438 55.224 54.840 -0.090 0.000 0.820 180 L CB 0.095 42.026 42.059 -0.214 0.000 0.992 180 L HN 0.654 nan 8.230 nan 0.000 0.466 181 E N -0.294 119.911 120.200 0.009 0.000 2.308 181 E HA 0.348 4.703 4.350 0.008 0.000 0.275 181 E C -1.227 175.437 176.600 0.108 0.000 0.890 181 E CA -0.395 56.048 56.400 0.071 0.000 0.754 181 E CB 2.637 32.397 29.700 0.101 0.000 1.207 181 E HN -0.052 nan 8.360 nan 0.000 0.426 182 Q N 3.473 123.347 119.800 0.124 0.000 2.323 182 Q HA 0.472 4.817 4.340 0.008 0.000 0.271 182 Q C -1.843 174.282 176.000 0.208 0.000 1.048 182 Q CA -0.750 55.139 55.803 0.143 0.000 0.792 182 Q CB 1.492 30.268 28.738 0.063 0.000 1.280 182 Q HN 0.573 nan 8.270 nan 0.000 0.441 183 F N 3.188 123.170 119.950 0.052 0.000 2.520 183 F HA 0.703 5.235 4.527 0.008 0.000 0.322 183 F C -1.238 174.556 175.800 -0.010 0.000 1.103 183 F CA -0.669 57.359 58.000 0.047 0.000 0.926 183 F CB 1.639 40.624 39.000 -0.025 0.000 1.154 183 F HN 0.586 nan 8.300 nan 0.000 0.453 184 R N 6.071 126.130 120.500 -0.735 0.000 2.772 184 R HA 0.372 4.717 4.340 0.008 0.000 0.288 184 R C -1.786 174.182 176.300 -0.554 0.000 1.365 184 R CA -0.588 55.231 56.100 -0.468 0.000 1.023 184 R CB 1.326 31.475 30.300 -0.251 0.000 1.261 184 R HN 0.771 nan 8.270 nan 0.000 0.422 185 V N 5.661 125.203 119.914 -0.621 0.000 2.788 185 V HA 0.102 4.226 4.120 0.008 0.000 0.307 185 V C 0.129 176.137 176.094 -0.142 0.000 1.069 185 V CA 0.562 62.703 62.300 -0.266 0.000 1.173 185 V CB 0.577 32.298 31.823 -0.171 0.000 0.925 185 V HN 0.827 nan 8.190 nan 0.000 0.492 186 I N 4.270 124.820 120.570 -0.033 0.000 3.990 186 I HA 0.557 4.731 4.170 0.008 0.000 0.275 186 I C 0.765 176.905 176.117 0.038 0.000 1.157 186 I CA 1.003 62.291 61.300 -0.021 0.000 1.338 186 I CB -0.030 37.959 38.000 -0.019 0.000 1.588 186 I HN 0.863 nan 8.210 nan 0.000 0.441 187 A N 0.087 122.966 122.820 0.098 0.000 2.593 187 A HA 0.772 5.097 4.320 0.008 0.000 0.290 187 A C -1.865 175.880 177.584 0.270 0.000 1.126 187 A CA -0.396 51.742 52.037 0.169 0.000 0.695 187 A CB 2.321 21.384 19.000 0.106 0.000 1.290 187 A HN 0.120 nan 8.150 nan 0.000 0.414 188 F N 1.713 121.705 119.950 0.070 0.000 3.539 188 F HA 0.294 4.826 4.527 0.008 0.000 0.349 188 F C -1.248 174.594 175.800 0.070 0.000 1.030 188 F CA -0.335 57.707 58.000 0.070 0.000 1.498 188 F CB 0.821 39.843 39.000 0.036 0.000 1.862 188 F HN 0.882 nan 8.300 nan 0.000 0.837 189 N N 4.519 122.952 118.700 -0.445 0.000 2.308 189 N HA 0.650 5.395 4.740 0.008 0.000 0.283 189 N C -2.341 172.952 175.510 -0.363 0.000 1.105 189 N CA -0.737 52.021 53.050 -0.486 0.000 0.840 189 N CB 2.800 41.172 38.487 -0.193 0.000 1.633 189 N HN 0.170 nan 8.380 nan 0.000 0.476 190 V N 1.685 121.396 119.914 -0.338 0.000 2.417 190 V HA 0.375 4.499 4.120 0.008 0.000 0.291 190 V C -0.614 175.450 176.094 -0.050 0.000 1.024 190 V CA -0.769 61.467 62.300 -0.108 0.000 0.861 190 V CB 1.250 33.013 31.823 -0.100 0.000 0.985 190 V HN 0.683 nan 8.190 nan 0.000 0.436 191 N N 3.599 122.303 118.700 0.006 0.000 2.399 191 N HA 0.519 5.263 4.740 0.008 0.000 0.295 191 N C 0.870 176.385 175.510 0.009 0.000 1.048 191 N CA -0.004 53.042 53.050 -0.006 0.000 0.886 191 N CB 2.041 40.519 38.487 -0.015 0.000 1.185 191 N HN 0.727 nan 8.380 nan 0.000 0.487 192 Q N 1.026 120.825 119.800 -0.001 0.000 2.033 192 Q HA 0.003 4.348 4.340 0.008 0.000 0.196 192 Q C -0.070 175.929 176.000 -0.001 0.000 0.970 192 Q CA 1.159 56.965 55.803 0.005 0.000 0.828 192 Q CB -0.437 28.301 28.738 0.000 0.000 0.895 192 Q HN 0.627 nan 8.270 nan 0.000 0.440 193 D N -0.464 119.930 120.400 -0.010 0.000 2.198 193 D HA 0.356 5.000 4.640 0.008 0.000 0.245 193 D C -0.307 175.977 176.300 -0.027 0.000 1.079 193 D CA -0.604 53.386 54.000 -0.017 0.000 0.854 193 D CB 1.512 42.302 40.800 -0.018 0.000 1.148 193 D HN 0.527 nan 8.370 nan 0.000 0.456 194 I N 2.041 122.590 120.570 -0.034 0.000 2.821 194 I HA -0.140 4.034 4.170 0.008 0.000 0.294 194 I C 0.915 177.000 176.117 -0.053 0.000 1.210 194 I CA 0.243 61.512 61.300 -0.052 0.000 1.430 194 I CB 0.286 38.249 38.000 -0.061 0.000 1.356 194 I HN 0.337 nan 8.210 nan 0.000 0.563 195 S N 4.495 120.157 115.700 -0.062 0.000 2.596 195 S HA 0.132 4.606 4.470 0.008 0.000 0.260 195 S C 1.145 175.710 174.600 -0.057 0.000 1.336 195 S CA -0.061 58.105 58.200 -0.057 0.000 0.993 195 S CB 1.470 64.633 63.200 -0.062 0.000 0.923 195 S HN 0.765 nan 8.310 nan 0.000 0.567 196 S N 1.571 117.241 115.700 -0.050 0.000 2.351 196 S HA -0.159 4.316 4.470 0.008 0.000 0.220 196 S C 2.366 176.931 174.600 -0.057 0.000 1.035 196 S CA 1.694 59.865 58.200 -0.048 0.000 1.031 196 S CB -1.048 62.127 63.200 -0.042 0.000 0.928 196 S HN 1.012 nan 8.310 nan 0.000 0.433 197 S N 1.354 117.016 115.700 -0.063 0.000 2.419 197 S HA -0.061 4.414 4.470 0.008 0.000 0.233 197 S C 1.831 176.380 174.600 -0.086 0.000 1.016 197 S CA 0.981 59.137 58.200 -0.074 0.000 0.974 197 S CB -0.390 62.765 63.200 -0.076 0.000 0.786 197 S HN 0.236 nan 8.310 nan 0.000 0.492 198 M N 1.293 120.838 119.600 -0.093 0.000 2.236 198 M HA 0.066 4.550 4.480 0.008 0.000 0.266 198 M C 2.463 178.709 176.300 -0.090 0.000 1.070 198 M CA 1.211 56.446 55.300 -0.108 0.000 1.137 198 M CB -1.406 31.115 32.600 -0.132 0.000 1.378 198 M HN 0.504 nan 8.290 nan 0.000 0.426 199 Q N -0.623 119.133 119.800 -0.074 0.000 2.084 199 Q HA -0.122 4.222 4.340 0.008 0.000 0.202 199 Q C 1.946 177.913 176.000 -0.055 0.000 0.978 199 Q CA 1.922 57.689 55.803 -0.059 0.000 0.844 199 Q CB -0.256 28.452 28.738 -0.049 0.000 0.898 199 Q HN 0.483 nan 8.270 nan 0.000 0.426 200 T N 1.658 116.178 114.554 -0.057 0.000 2.788 200 T HA -0.137 4.217 4.350 0.008 0.000 0.268 200 T C 1.750 176.415 174.700 -0.058 0.000 1.044 200 T CA 0.904 62.972 62.100 -0.054 0.000 1.139 200 T CB -0.216 68.618 68.868 -0.058 0.000 0.867 200 T HN 0.128 nan 8.240 nan 0.000 0.454 201 L N 1.645 122.827 121.223 -0.070 0.000 2.046 201 L HA 0.088 4.433 4.340 0.008 0.000 0.208 201 L C 2.596 179.434 176.870 -0.053 0.000 1.077 201 L CA 1.841 56.640 54.840 -0.069 0.000 0.747 201 L CB -1.099 40.908 42.059 -0.086 0.000 0.896 201 L HN 0.211 nan 8.230 nan 0.000 0.432 202 A N -0.430 122.356 122.820 -0.056 0.000 1.908 202 A HA -0.238 4.086 4.320 0.008 0.000 0.218 202 A C 2.216 179.781 177.584 -0.032 0.000 1.181 202 A CA 2.136 54.145 52.037 -0.047 0.000 0.627 202 A CB -0.495 18.475 19.000 -0.050 0.000 0.818 202 A HN 0.571 nan 8.150 nan 0.000 0.445 203 K N -0.399 119.982 120.400 -0.031 0.000 2.404 203 K HA 0.398 4.722 4.320 0.008 0.000 0.194 203 K C 0.663 177.253 176.600 -0.017 0.000 1.023 203 K CA 0.209 56.482 56.287 -0.022 0.000 1.094 203 K CB 0.098 32.584 32.500 -0.023 0.000 0.841 203 K HN 0.442 nan 8.250 nan 0.000 0.523 204 A N 1.860 124.669 122.820 -0.018 0.000 2.406 204 A HA 0.042 4.367 4.320 0.008 0.000 0.243 204 A C -0.052 177.537 177.584 0.008 0.000 1.082 204 A CA -0.264 51.766 52.037 -0.011 0.000 0.786 204 A CB 0.148 19.136 19.000 -0.020 0.000 1.029 204 A HN 0.187 nan 8.150 nan 0.000 0.495 205 N N 1.232 119.942 118.700 0.017 0.000 2.420 205 N HA 0.401 5.145 4.740 0.008 0.000 0.249 205 N C -1.195 174.355 175.510 0.066 0.000 1.033 205 N CA 0.124 53.194 53.050 0.032 0.000 0.944 205 N CB 0.121 38.625 38.487 0.027 0.000 1.113 205 N HN 0.538 nan 8.380 nan 0.000 0.502 206 L N 3.593 124.860 121.223 0.072 0.000 2.333 206 L HA 0.526 4.870 4.340 0.008 0.000 0.269 206 L C -1.956 174.957 176.870 0.070 0.000 1.010 206 L CA -2.105 52.803 54.840 0.114 0.000 0.818 206 L CB 1.655 43.780 42.059 0.110 0.000 1.306 206 L HN 0.301 nan 8.230 nan 0.000 0.430 207 P HA 0.003 nan 4.420 nan 0.000 0.259 207 P C -2.336 174.978 177.300 0.022 0.000 1.163 207 P CA -0.370 62.742 63.100 0.021 0.000 0.760 207 P CB -0.289 31.387 31.700 -0.040 0.000 0.762 222 W N 1.344 122.724 121.300 0.133 0.000 3.571 222 W HA 0.617 5.281 4.660 0.007 0.000 0.294 222 W C -1.896 174.646 176.519 0.039 0.000 1.257 222 W CA -0.619 56.785 57.345 0.099 0.000 1.206 222 W CB 0.058 29.626 29.460 0.180 0.000 1.325 222 W HN 0.035 nan 8.180 nan 0.000 0.546 223 T N 2.765 117.448 114.554 0.215 0.000 2.893 223 T HA 0.521 4.875 4.350 0.008 0.000 0.293 223 T C -2.856 171.972 174.700 0.214 0.000 1.027 223 T CA -1.541 60.635 62.100 0.126 0.000 0.988 223 T CB 2.445 71.327 68.868 0.024 0.000 1.043 223 T HN 0.163 nan 8.240 nan 0.000 0.461 224 P HA 0.337 nan 4.420 nan 0.000 0.287 224 P C 0.048 177.372 177.300 0.040 0.000 1.294 224 P CA -0.200 62.971 63.100 0.118 0.000 0.776 224 P CB 1.231 32.981 31.700 0.084 0.000 0.889 225 T N 1.331 115.914 114.554 0.048 0.000 3.023 225 T HA 0.083 4.437 4.350 0.008 0.000 0.249 225 T C -0.307 174.458 174.700 0.109 0.000 1.050 225 T CA 0.496 62.629 62.100 0.054 0.000 1.088 225 T CB -0.075 68.817 68.868 0.040 0.000 0.946 225 T HN 0.435 nan 8.240 nan 0.000 0.480 226 W N 2.016 123.275 121.300 -0.068 0.000 2.532 226 W HA 0.654 5.318 4.660 0.006 0.000 0.321 226 W C -1.937 174.521 176.519 -0.102 0.000 1.037 226 W CA -0.925 56.376 57.345 -0.075 0.000 1.220 226 W CB 0.720 30.131 29.460 -0.081 0.000 1.361 226 W HN -0.064 nan 8.180 nan 0.000 0.468 227 L N 7.751 128.399 121.223 -0.957 0.000 2.370 227 L HA 0.579 4.924 4.340 0.008 0.000 0.266 227 L C -1.973 174.000 176.870 -1.495 0.000 1.002 227 L CA -2.418 51.769 54.840 -1.088 0.000 0.818 227 L CB 2.113 43.875 42.059 -0.495 0.000 1.325 227 L HN 0.264 nan 8.230 nan 0.000 0.418 228 P HA 0.025 nan 4.420 nan 0.000 0.269 228 P C -1.107 176.082 177.300 -0.185 0.000 1.209 228 P CA -0.405 62.376 63.100 -0.533 0.000 0.776 228 P CB 0.313 31.967 31.700 -0.078 0.000 0.876 229 Q N 1.502 121.210 119.800 -0.153 0.000 2.274 229 Q HA 0.216 4.561 4.340 0.008 0.000 0.280 229 Q C 1.489 177.207 176.000 -0.469 0.000 1.047 229 Q CA 1.503 57.184 55.803 -0.204 0.000 0.907 229 Q CB -0.104 28.579 28.738 -0.091 0.000 1.171 229 Q HN 0.920 nan 8.270 nan 0.000 0.381 230 G N 2.547 110.934 108.800 -0.688 0.000 2.232 230 G HA2 -0.257 3.707 3.960 0.008 0.000 0.226 230 G HA3 -0.257 3.707 3.960 0.008 0.000 0.226 230 G C -0.157 174.342 174.900 -0.669 0.000 0.996 230 G CA -0.552 43.715 45.100 -1.388 0.000 0.626 230 G HN 0.484 nan 8.290 nan 0.000 0.509 231 F N 2.842 122.608 119.950 -0.306 0.000 2.456 231 F HA 0.529 5.061 4.527 0.007 0.000 0.358 231 F C 1.123 176.878 175.800 -0.075 0.000 1.095 231 F CA 0.732 58.663 58.000 -0.115 0.000 1.216 231 F CB 1.461 40.433 39.000 -0.048 0.000 1.125 231 F HN 0.319 nan 8.300 nan 0.000 0.549 232 S N 1.771 117.571 115.700 0.168 0.000 2.627 232 S HA 0.402 4.877 4.470 0.008 0.000 0.283 232 S C -0.927 173.766 174.600 0.154 0.000 1.127 232 S CA -1.232 57.058 58.200 0.149 0.000 0.863 232 S CB 1.729 64.955 63.200 0.043 0.000 1.121 232 S HN 0.628 nan 8.310 nan 0.000 0.479 233 E N 0.776 121.020 120.200 0.073 0.000 2.316 233 E HA 0.419 4.773 4.350 0.008 0.000 0.275 233 E C -0.580 175.911 176.600 -0.182 0.000 1.029 233 E CA -0.363 55.901 56.400 -0.226 0.000 0.871 233 E CB 0.807 30.347 29.700 -0.267 0.000 1.022 233 E HN 0.475 nan 8.360 nan 0.000 0.418 252 R N 1.361 122.004 120.500 0.238 0.000 2.532 252 R HA 0.613 4.957 4.340 0.008 0.000 0.297 252 R C -1.449 174.708 176.300 -0.237 0.000 0.984 252 R CA -0.631 55.437 56.100 -0.054 0.000 0.884 252 R CB 1.602 31.884 30.300 -0.030 0.000 1.182 252 R HN 0.466 nan 8.270 nan 0.000 0.442 253 L N 3.630 124.609 121.223 -0.406 0.000 2.307 253 L HA 0.513 4.858 4.340 0.008 0.000 0.282 253 L C -1.506 174.952 176.870 -0.686 0.000 1.051 253 L CA -0.142 54.480 54.840 -0.362 0.000 0.804 253 L CB 0.595 42.560 42.059 -0.157 0.000 1.197 253 L HN 0.527 nan 8.230 nan 0.000 0.431 254 Y N 2.811 122.905 120.300 -0.343 0.000 2.462 254 Y HA 0.713 5.267 4.550 0.006 0.000 0.346 254 Y C 0.085 175.884 175.900 -0.168 0.000 0.976 254 Y CA -0.595 57.272 58.100 -0.388 0.000 1.044 254 Y CB 2.331 40.265 38.460 -0.876 0.000 1.230 254 Y HN 0.622 nan 8.280 nan 0.000 0.455 255 S N 0.509 116.323 115.700 0.189 0.000 2.556 255 S HA 0.333 4.808 4.470 0.008 0.000 0.271 255 S C -0.789 173.771 174.600 -0.067 0.000 1.135 255 S CA -0.745 57.549 58.200 0.157 0.000 0.858 255 S CB 0.995 64.224 63.200 0.049 0.000 1.114 255 S HN 0.805 nan 8.310 nan 0.000 0.468 256 D N 1.124 121.292 120.400 -0.386 0.000 2.431 256 D HA 0.299 4.943 4.640 0.008 0.000 0.213 256 D C 1.184 177.443 176.300 -0.069 0.000 1.130 256 D CA 0.627 54.373 54.000 -0.423 0.000 0.834 256 D CB 0.045 40.324 40.800 -0.868 0.000 0.985 256 D HN 1.060 nan 8.370 nan 0.000 0.504 257 G N 0.049 108.791 108.800 -0.097 0.000 2.195 257 G HA2 -0.275 3.689 3.960 0.008 0.000 0.224 257 G HA3 -0.275 3.689 3.960 0.008 0.000 0.224 257 G C 0.443 175.211 174.900 -0.220 0.000 0.990 257 G CA 0.421 45.449 45.100 -0.120 0.000 0.639 257 G HN 0.409 nan 8.290 nan 0.000 0.514 258 L N -1.178 119.904 121.223 -0.236 0.000 2.664 258 L HA 0.726 5.070 4.340 0.008 0.000 0.198 258 L C 0.251 176.895 176.870 -0.376 0.000 1.057 258 L CA 0.385 54.974 54.840 -0.418 0.000 0.871 258 L CB 0.279 41.970 42.059 -0.613 0.000 1.364 258 L HN 0.111 nan 8.230 nan 0.000 0.483 259 F N 0.212 120.257 119.950 0.157 0.000 2.507 259 F HA 0.633 5.164 4.527 0.007 0.000 0.327 259 F C 0.333 176.357 175.800 0.373 0.000 1.068 259 F CA -0.430 57.752 58.000 0.304 0.000 0.965 259 F CB 1.940 41.207 39.000 0.445 0.000 1.192 259 F HN 0.025 nan 8.300 nan 0.000 0.476 260 S N 1.673 117.730 115.700 0.595 0.000 2.595 260 S HA 0.903 5.378 4.470 0.008 0.000 0.281 260 S C -1.278 173.595 174.600 0.455 0.000 1.117 260 S CA -0.741 57.724 58.200 0.442 0.000 0.873 260 S CB 2.441 65.781 63.200 0.232 0.000 1.108 260 S HN 0.714 nan 8.310 nan 0.000 0.477 261 F N -1.344 118.766 119.950 0.267 0.000 2.719 261 F HA 0.817 5.348 4.527 0.007 0.000 0.309 261 F C -0.930 174.999 175.800 0.215 0.000 1.138 261 F CA -0.807 57.294 58.000 0.170 0.000 0.943 261 F CB 0.915 39.942 39.000 0.045 0.000 1.304 261 F HN 0.816 nan 8.300 nan 0.000 0.445 262 S N 0.906 116.848 115.700 0.402 0.000 2.578 262 S HA 0.886 5.361 4.470 0.008 0.000 0.301 262 S C -1.381 173.486 174.600 0.445 0.000 1.091 262 S CA -0.801 57.602 58.200 0.338 0.000 1.032 262 S CB 1.844 65.160 63.200 0.193 0.000 1.064 262 S HN 0.808 nan 8.310 nan 0.000 0.508 263 V N 2.526 122.724 119.914 0.474 0.000 2.409 263 V HA 0.546 4.670 4.120 0.008 0.000 0.291 263 V C -0.535 175.724 176.094 0.276 0.000 1.020 263 V CA -0.607 61.917 62.300 0.373 0.000 0.848 263 V CB 1.153 33.276 31.823 0.500 0.000 0.990 263 V HN 0.983 nan 8.190 nan 0.000 0.430 264 N N 3.739 122.487 118.700 0.079 0.000 2.269 264 N HA 0.716 5.460 4.740 0.008 0.000 0.304 264 N C -1.502 173.915 175.510 -0.156 0.000 1.072 264 N CA -0.377 52.700 53.050 0.044 0.000 0.802 264 N CB 2.251 40.783 38.487 0.074 0.000 1.348 264 N HN 0.331 nan 8.380 nan 0.000 0.484 265 V N 3.047 122.856 119.914 -0.175 0.000 2.482 265 V HA 0.498 4.623 4.120 0.008 0.000 0.295 265 V C -0.725 175.336 176.094 -0.054 0.000 1.026 265 V CA -0.808 61.324 62.300 -0.279 0.000 0.856 265 V CB 1.111 32.438 31.823 -0.826 0.000 1.001 265 V HN 0.818 nan 8.190 nan 0.000 0.424 266 N N 2.080 120.752 118.700 -0.047 0.000 2.619 266 N HA 0.845 5.590 4.740 0.008 0.000 0.294 266 N C 0.134 175.621 175.510 -0.039 0.000 1.279 266 N CA -0.996 52.048 53.050 -0.009 0.000 0.867 266 N CB 0.663 39.151 38.487 0.002 0.000 1.329 266 N HN 0.694 nan 8.380 nan 0.000 0.557 267 R N 0.171 120.655 120.500 -0.027 0.000 2.623 267 R HA 0.556 4.900 4.340 0.008 0.000 0.271 267 R C 0.216 176.488 176.300 -0.047 0.000 1.043 267 R CA -0.167 55.906 56.100 -0.046 0.000 1.083 267 R CB -0.998 29.284 30.300 -0.030 0.000 0.974 267 R HN 0.755 nan 8.270 nan 0.000 0.436 268 A N 2.392 125.175 122.820 -0.062 0.000 2.450 268 A HA 0.527 4.851 4.320 0.008 0.000 0.255 268 A C 0.837 178.399 177.584 -0.036 0.000 1.096 268 A CA 0.471 52.477 52.037 -0.050 0.000 0.778 268 A CB -0.035 18.929 19.000 -0.060 0.000 1.031 268 A HN 1.311 nan 8.150 nan 0.000 0.494 269 T N 0.247 114.785 114.554 -0.027 0.000 2.949 269 T HA 0.606 4.960 4.350 0.008 0.000 0.287 269 T C -2.129 172.560 174.700 -0.019 0.000 1.034 269 T CA -1.695 60.393 62.100 -0.020 0.000 1.018 269 T CB 1.151 70.010 68.868 -0.014 0.000 1.135 269 T HN 0.252 nan 8.240 nan 0.000 0.532 270 P HA -0.094 nan 4.420 nan 0.000 0.220 270 P C 1.519 178.812 177.300 -0.012 0.000 1.144 270 P CA 1.106 64.198 63.100 -0.013 0.000 0.800 270 P CB -0.074 31.620 31.700 -0.011 0.000 0.772 271 S N -2.867 112.827 115.700 -0.011 0.000 2.528 271 S HA 0.085 4.559 4.470 0.008 0.000 0.219 271 S C 0.951 175.544 174.600 -0.010 0.000 0.985 271 S CA -0.243 57.951 58.200 -0.009 0.000 0.914 271 S CB -0.777 62.419 63.200 -0.006 0.000 0.776 271 S HN -0.070 nan 8.310 nan 0.000 0.526 272 S N 3.194 118.885 115.700 -0.014 0.000 2.525 272 S HA 0.392 4.867 4.470 0.008 0.000 0.285 272 S C 0.331 174.921 174.600 -0.016 0.000 1.283 272 S CA -0.039 58.151 58.200 -0.017 0.000 1.072 272 S CB 0.449 63.635 63.200 -0.023 0.000 0.867 272 S HN 0.739 nan 8.310 nan 0.000 0.492 273 T N -0.148 114.398 114.554 -0.014 0.000 2.900 273 T HA 0.472 4.827 4.350 0.008 0.000 0.295 273 T C -1.206 173.485 174.700 -0.015 0.000 1.044 273 T CA -1.174 60.918 62.100 -0.013 0.000 0.995 273 T CB 1.232 70.094 68.868 -0.010 0.000 1.072 273 T HN 0.262 nan 8.240 nan 0.000 0.473 274 D N 2.274 122.664 120.400 -0.016 0.000 2.343 274 D HA 0.363 5.007 4.640 0.008 0.000 0.255 274 D C 0.216 176.507 176.300 -0.015 0.000 1.187 274 D CA 0.300 54.289 54.000 -0.018 0.000 0.875 274 D CB 0.584 41.373 40.800 -0.019 0.000 1.136 274 D HN 0.668 nan 8.370 nan 0.000 0.469 275 Q N 1.329 121.120 119.800 -0.015 0.000 2.462 275 Q HA 0.684 5.029 4.340 0.008 0.000 0.285 275 Q C -1.510 174.482 176.000 -0.013 0.000 1.035 275 Q CA -1.234 54.562 55.803 -0.012 0.000 0.799 275 Q CB 2.004 30.738 28.738 -0.006 0.000 1.452 275 Q HN 0.325 nan 8.270 nan 0.000 0.404 276 M N 2.865 122.459 119.600 -0.010 0.000 2.149 276 M HA 0.452 4.937 4.480 0.008 0.000 0.273 276 M C -2.427 173.873 176.300 0.000 0.000 0.972 276 M CA -0.504 54.790 55.300 -0.010 0.000 0.984 276 M CB 1.974 34.563 32.600 -0.017 0.000 1.699 276 M HN 0.702 nan 8.290 nan 0.000 0.462 277 L N 4.299 125.526 121.223 0.007 0.000 2.362 277 L HA 0.673 5.017 4.340 0.008 0.000 0.275 277 L C -1.245 175.641 176.870 0.027 0.000 0.998 277 L CA -0.425 54.425 54.840 0.016 0.000 0.820 277 L CB 1.994 44.063 42.059 0.018 0.000 1.270 277 L HN 0.896 nan 8.230 nan 0.000 0.415 278 R N 1.034 121.552 120.500 0.031 0.000 2.439 278 R HA 0.391 4.736 4.340 0.008 0.000 0.310 278 R C 0.718 177.043 176.300 0.042 0.000 0.955 278 R CA 0.085 56.212 56.100 0.045 0.000 0.853 278 R CB 1.437 31.766 30.300 0.048 0.000 1.171 278 R HN 0.777 nan 8.270 nan 0.000 0.449 279 T N -0.240 114.345 114.554 0.051 0.000 3.023 279 T HA 0.383 4.737 4.350 0.008 0.000 0.249 279 T C 0.893 175.618 174.700 0.043 0.000 1.050 279 T CA 0.599 62.727 62.100 0.046 0.000 1.088 279 T CB 0.741 69.642 68.868 0.054 0.000 0.946 279 T HN 0.612 nan 8.240 nan 0.000 0.480 280 G N 0.712 109.540 108.800 0.047 0.000 2.687 280 G HA2 0.171 4.135 3.960 0.008 0.000 0.106 280 G HA3 0.171 4.135 3.960 0.008 0.000 0.106 280 G C 0.653 175.567 174.900 0.023 0.000 1.082 280 G CA -0.182 44.934 45.100 0.026 0.000 1.394 280 G HN 0.084 nan 8.290 nan 0.000 0.627 281 R N 0.387 120.926 120.500 0.064 0.000 2.092 281 R HA 0.045 4.390 4.340 0.008 0.000 0.231 281 R C 1.341 177.779 176.300 0.231 0.000 1.119 281 R CA 0.889 57.077 56.100 0.146 0.000 0.970 281 R CB -0.077 30.342 30.300 0.199 0.000 0.864 281 R HN 0.258 nan 8.270 nan 0.000 0.440 282 R N 1.509 122.106 120.500 0.162 0.000 2.267 282 R HA 0.055 4.400 4.340 0.008 0.000 0.319 282 R C -1.189 175.184 176.300 0.121 0.000 1.067 282 R CA 0.462 56.651 56.100 0.148 0.000 0.936 282 R CB 0.957 31.330 30.300 0.121 0.000 1.006 282 R HN -0.191 nan 8.270 nan 0.000 0.452 283 T N 4.239 118.859 114.554 0.108 0.000 2.824 283 T HA 0.409 4.763 4.350 0.008 0.000 0.280 283 T C -0.966 173.760 174.700 0.044 0.000 0.995 283 T CA -0.600 61.538 62.100 0.063 0.000 1.009 283 T CB 1.527 70.413 68.868 0.031 0.000 0.955 283 T HN 0.332 nan 8.240 nan 0.000 0.452 284 V N 3.125 123.058 119.914 0.031 0.000 2.350 284 V HA 0.584 4.709 4.120 0.008 0.000 0.285 284 V C -0.005 176.090 176.094 0.002 0.000 1.014 284 V CA -0.710 61.604 62.300 0.023 0.000 0.831 284 V CB 1.505 33.346 31.823 0.030 0.000 1.000 284 V HN 0.912 nan 8.190 nan 0.000 0.433 285 S N 4.010 119.703 115.700 -0.013 0.000 2.498 285 S HA 0.676 5.151 4.470 0.008 0.000 0.317 285 S C -0.308 174.276 174.600 -0.027 0.000 1.090 285 S CA -0.299 57.884 58.200 -0.029 0.000 1.089 285 S CB 1.311 64.477 63.200 -0.056 0.000 0.997 285 S HN 0.711 nan 8.310 nan 0.000 0.470 286 T N 3.377 117.916 114.554 -0.023 0.000 2.829 286 T HA 0.682 5.036 4.350 0.008 0.000 0.280 286 T C -0.932 173.752 174.700 -0.028 0.000 0.999 286 T CA -0.579 61.506 62.100 -0.024 0.000 0.983 286 T CB 1.529 70.387 68.868 -0.015 0.000 0.968 286 T HN 0.652 nan 8.240 nan 0.000 0.446 287 S N 2.100 117.782 115.700 -0.031 0.000 2.546 287 S HA 0.605 5.079 4.470 0.008 0.000 0.272 287 S C -1.354 173.233 174.600 -0.021 0.000 1.140 287 S CA -0.621 57.563 58.200 -0.027 0.000 0.920 287 S CB 1.115 64.296 63.200 -0.033 0.000 1.083 287 S HN 0.428 nan 8.310 nan 0.000 0.476 288 V N 5.867 125.770 119.914 -0.017 0.000 2.313 288 V HA 0.586 4.710 4.120 0.008 0.000 0.278 288 V C 0.062 176.153 176.094 -0.005 0.000 1.017 288 V CA -0.517 61.772 62.300 -0.018 0.000 0.823 288 V CB 0.789 32.598 31.823 -0.023 0.000 1.010 288 V HN 0.798 nan 8.190 nan 0.000 0.443 289 R N 3.373 123.880 120.500 0.011 0.000 2.599 289 R HA 0.486 4.831 4.340 0.008 0.000 0.295 289 R C -0.392 175.896 176.300 -0.020 0.000 0.963 289 R CA -0.617 55.507 56.100 0.041 0.000 0.883 289 R CB 1.999 32.380 30.300 0.136 0.000 1.171 289 R HN 0.843 nan 8.270 nan 0.000 0.450 290 D N 1.150 121.531 120.400 -0.032 0.000 3.996 290 D HA -0.271 4.373 4.640 0.008 0.000 0.140 290 D C 0.088 176.311 176.300 -0.128 0.000 0.829 290 D CA 1.325 55.265 54.000 -0.099 0.000 1.111 290 D CB -0.472 40.212 40.800 -0.194 0.000 0.516 290 D HN 0.550 nan 8.370 nan 0.000 0.517 291 N N 1.451 120.026 118.700 -0.207 0.000 2.338 291 N HA 0.557 5.301 4.740 0.008 0.000 0.251 291 N C -0.786 174.614 175.510 -0.183 0.000 1.199 291 N CA 0.494 53.448 53.050 -0.161 0.000 0.879 291 N CB 1.135 39.539 38.487 -0.138 0.000 1.159 291 N HN 0.498 nan 8.380 nan 0.000 0.514 292 A N 0.140 122.833 122.820 -0.212 0.000 2.365 292 A HA 0.484 4.809 4.320 0.008 0.000 0.318 292 A C -0.461 177.066 177.584 -0.094 0.000 1.091 292 A CA -0.623 51.303 52.037 -0.185 0.000 0.763 292 A CB 1.694 20.512 19.000 -0.302 0.000 1.248 292 A HN 0.134 nan 8.150 nan 0.000 0.442 293 E N 2.805 122.957 120.200 -0.079 0.000 2.035 293 E HA 0.438 4.792 4.350 0.008 0.000 0.271 293 E C -1.180 175.374 176.600 -0.077 0.000 0.953 293 E CA -0.348 56.017 56.400 -0.058 0.000 0.777 293 E CB 0.372 30.046 29.700 -0.044 0.000 1.104 293 E HN 0.580 nan 8.360 nan 0.000 0.408 294 I N 4.090 124.617 120.570 -0.072 0.000 2.337 294 I HA 0.090 4.264 4.170 0.008 0.000 0.291 294 I C 0.509 176.581 176.117 -0.076 0.000 1.046 294 I CA -0.045 61.189 61.300 -0.110 0.000 1.324 294 I CB 1.222 39.163 38.000 -0.098 0.000 1.409 294 I HN 0.359 nan 8.210 nan 0.000 0.494 295 T N 6.900 121.412 114.554 -0.069 0.000 2.786 295 T HA 0.663 5.017 4.350 0.008 0.000 0.283 295 T C -0.631 174.069 174.700 0.000 0.000 0.992 295 T CA -0.528 61.557 62.100 -0.026 0.000 0.954 295 T CB 0.516 69.382 68.868 -0.005 0.000 0.934 295 T HN 0.346 nan 8.240 nan 0.000 0.440 296 I N 4.477 125.045 120.570 -0.002 0.000 2.404 296 I HA 0.585 4.760 4.170 0.008 0.000 0.293 296 I C -0.708 175.434 176.117 0.042 0.000 0.992 296 I CA -1.097 60.216 61.300 0.022 0.000 1.149 296 I CB 2.105 40.059 38.000 -0.075 0.000 1.315 296 I HN 0.396 nan 8.210 nan 0.000 0.446 297 V N 5.290 125.275 119.914 0.117 0.000 2.525 297 V HA 0.952 5.077 4.120 0.008 0.000 0.299 297 V C 0.254 176.462 176.094 0.190 0.000 1.034 297 V CA -0.233 62.140 62.300 0.123 0.000 0.863 297 V CB 1.136 33.030 31.823 0.118 0.000 0.999 297 V HN 1.079 nan 8.190 nan 0.000 0.423 298 G N 4.242 113.138 108.800 0.161 0.000 2.356 298 G HA2 0.151 4.115 3.960 0.008 0.000 0.266 298 G HA3 0.151 4.115 3.960 0.008 0.000 0.266 298 G C -1.060 173.951 174.900 0.184 0.000 1.312 298 G CA -0.748 44.485 45.100 0.222 0.000 0.922 298 G HN 0.564 nan 8.290 nan 0.000 0.480 299 E N 0.734 121.081 120.200 0.245 0.000 2.028 299 E HA 0.511 4.866 4.350 0.008 0.000 0.275 299 E C -0.426 176.060 176.600 -0.190 0.000 1.171 299 E CA 0.088 56.612 56.400 0.207 0.000 1.186 299 E CB 0.405 30.370 29.700 0.441 0.000 1.256 299 E HN 0.307 nan 8.360 nan 0.000 0.474 300 L N 1.954 122.991 121.223 -0.310 0.000 2.408 300 L HA 0.444 4.789 4.340 0.008 0.000 0.268 300 L C -2.440 174.112 176.870 -0.529 0.000 0.986 300 L CA -2.838 51.667 54.840 -0.558 0.000 0.820 300 L CB 2.348 44.153 42.059 -0.423 0.000 1.303 300 L HN 0.084 nan 8.230 nan 0.000 0.411 301 P HA 0.025 nan 4.420 nan 0.000 0.264 301 P C -2.085 175.130 177.300 -0.142 0.000 1.183 301 P CA -0.745 62.227 63.100 -0.214 0.000 0.763 301 P CB 0.201 31.802 31.700 -0.165 0.000 0.807 302 P HA -0.251 nan 4.420 nan 0.000 0.216 302 P C 1.616 178.863 177.300 -0.089 0.000 1.157 302 P CA 1.604 64.666 63.100 -0.064 0.000 0.880 302 P CB -0.146 31.538 31.700 -0.027 0.000 0.791 303 Q N -1.146 118.604 119.800 -0.083 0.000 2.135 303 Q HA -0.183 4.161 4.340 0.008 0.000 0.204 303 Q C 2.179 178.101 176.000 -0.129 0.000 0.981 303 Q CA 2.306 58.050 55.803 -0.099 0.000 0.856 303 Q CB -0.558 28.128 28.738 -0.086 0.000 0.902 303 Q HN 0.279 nan 8.270 nan 0.000 0.425 304 T N -1.540 112.941 114.554 -0.123 0.000 2.978 304 T HA 0.062 4.417 4.350 0.008 0.000 0.262 304 T C 1.782 176.407 174.700 -0.126 0.000 1.063 304 T CA 0.969 63.016 62.100 -0.088 0.000 1.140 304 T CB -0.091 68.771 68.868 -0.010 0.000 0.886 304 T HN 0.303 nan 8.240 nan 0.000 0.470 305 A N 1.685 124.380 122.820 -0.208 0.000 1.908 305 A HA -0.054 4.270 4.320 0.008 0.000 0.218 305 A C 2.422 179.908 177.584 -0.163 0.000 1.181 305 A CA 1.964 53.854 52.037 -0.245 0.000 0.627 305 A CB -0.829 18.047 19.000 -0.208 0.000 0.818 305 A HN 0.596 nan 8.150 nan 0.000 0.445 306 K N -0.708 119.613 120.400 -0.131 0.000 2.063 306 K HA -0.184 4.140 4.320 0.008 0.000 0.208 306 K C 2.376 178.903 176.600 -0.123 0.000 1.048 306 K CA 1.643 57.862 56.287 -0.113 0.000 0.928 306 K CB -0.180 32.255 32.500 -0.108 0.000 0.713 306 K HN 0.458 nan 8.250 nan 0.000 0.442 307 R N 0.583 120.989 120.500 -0.156 0.000 2.092 307 R HA -0.064 4.281 4.340 0.008 0.000 0.231 307 R C 2.265 178.537 176.300 -0.046 0.000 1.119 307 R CA 1.192 57.157 56.100 -0.225 0.000 0.970 307 R CB -0.173 29.804 30.300 -0.539 0.000 0.864 307 R HN 0.193 nan 8.270 nan 0.000 0.440 308 I N 0.602 121.218 120.570 0.077 0.000 2.163 308 I HA -0.280 3.895 4.170 0.008 0.000 0.243 308 I C 2.544 178.651 176.117 -0.016 0.000 1.085 308 I CA 1.403 62.751 61.300 0.081 0.000 1.347 308 I CB -0.381 37.541 38.000 -0.129 0.000 1.044 308 I HN 0.270 nan 8.210 nan 0.000 0.408 309 A N 1.223 124.003 122.820 -0.067 0.000 1.877 309 A HA -0.244 4.081 4.320 0.008 0.000 0.216 309 A C 2.171 179.712 177.584 -0.071 0.000 1.186 309 A CA 2.012 54.003 52.037 -0.077 0.000 0.620 309 A CB -0.758 18.196 19.000 -0.077 0.000 0.822 309 A HN 0.664 nan 8.150 nan 0.000 0.443 310 E N -0.947 119.212 120.200 -0.069 0.000 2.481 310 E HA -0.004 4.350 4.350 0.008 0.000 0.195 310 E C 0.528 177.086 176.600 -0.070 0.000 1.047 310 E CA 0.619 56.979 56.400 -0.067 0.000 0.867 310 E CB -0.200 29.453 29.700 -0.079 0.000 0.858 310 E HN 0.583 nan 8.360 nan 0.000 0.513 311 N N 0.973 119.641 118.700 -0.053 0.000 2.187 311 N HA 0.131 4.876 4.740 0.008 0.000 0.212 311 N C -0.239 175.239 175.510 -0.053 0.000 1.152 311 N CA -0.145 52.889 53.050 -0.027 0.000 0.872 311 N CB 0.826 39.352 38.487 0.064 0.000 1.025 311 N HN 0.171 nan 8.380 nan 0.000 0.514 312 I N 2.095 122.590 120.570 -0.125 0.000 2.505 312 I HA -0.016 4.158 4.170 0.008 0.000 0.287 312 I C 0.515 176.349 176.117 -0.472 0.000 1.104 312 I CA 0.380 61.546 61.300 -0.224 0.000 1.387 312 I CB 0.076 37.899 38.000 -0.295 0.000 1.404 312 I HN -0.310 nan 8.210 nan 0.000 0.528 313 K N 6.580 126.774 120.400 -0.343 0.000 2.206 313 K HA 0.570 4.894 4.320 0.008 0.000 0.264 313 K C -0.404 175.980 176.600 -0.359 0.000 0.967 313 K CA -0.477 55.599 56.287 -0.350 0.000 0.844 313 K CB 1.681 34.118 32.500 -0.106 0.000 1.099 313 K HN 0.275 nan 8.250 nan 0.000 0.441 314 F N 0.000 120.014 119.950 0.106 0.000 2.286 314 F HA 0.000 4.529 4.527 0.004 0.000 0.279 314 F CA 0.000 58.070 58.000 0.116 0.000 1.383 314 F CB 0.000 39.056 39.000 0.093 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574