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 1ghp_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYDIELQ YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.532 176.600 -0.113 0.000 0.988 31 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 31 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 32 E N 1.976 122.087 120.200 -0.147 0.000 2.274 32 E HA 0.020 4.373 4.350 0.005 0.000 0.194 32 E C 1.774 178.244 176.600 -0.216 0.000 0.996 32 E CA 0.803 57.118 56.400 -0.141 0.000 0.840 32 E CB -0.010 29.617 29.700 -0.123 0.000 0.772 32 E HN 0.214 nan 8.360 nan 0.000 0.491 33 L N 0.692 121.664 121.223 -0.418 0.000 2.156 33 L HA -0.125 4.218 4.340 0.005 0.000 0.208 33 L C 1.764 178.373 176.870 -0.435 0.000 1.095 33 L CA 0.975 55.434 54.840 -0.635 0.000 0.770 33 L CB -0.340 40.889 42.059 -1.383 0.000 0.914 33 L HN 0.134 nan 8.230 nan 0.000 0.439 34 N N 0.033 118.570 118.700 -0.273 0.000 2.166 34 N HA -0.224 4.519 4.740 0.005 0.000 0.186 34 N C 1.396 176.926 175.510 0.034 0.000 1.019 34 N CA 1.382 54.486 53.050 0.090 0.000 0.856 34 N CB -0.071 38.495 38.487 0.131 0.000 0.993 34 N HN 0.228 nan 8.380 nan 0.000 0.426 35 D N -0.267 120.117 120.400 -0.027 0.000 2.178 35 D HA -0.068 4.575 4.640 0.005 0.000 0.201 35 D C 1.530 177.834 176.300 0.006 0.000 0.980 35 D CA 0.543 54.535 54.000 -0.014 0.000 0.842 35 D CB 0.078 40.858 40.800 -0.034 0.000 0.948 35 D HN 0.038 nan 8.370 nan 0.000 0.472 36 L N 0.755 121.985 121.223 0.012 0.000 2.179 36 L HA 0.039 4.381 4.340 0.005 0.000 0.208 36 L C 1.899 178.864 176.870 0.159 0.000 1.096 36 L CA 1.434 56.338 54.840 0.108 0.000 0.779 36 L CB -0.586 41.509 42.059 0.060 0.000 0.922 36 L HN 0.099 nan 8.230 nan 0.000 0.443 37 E N -0.686 119.579 120.200 0.108 0.000 2.204 37 E HA -0.256 4.097 4.350 0.005 0.000 0.194 37 E C 1.969 178.605 176.600 0.061 0.000 0.989 37 E CA 1.000 57.467 56.400 0.111 0.000 0.824 37 E CB 0.114 29.907 29.700 0.156 0.000 0.756 37 E HN 0.450 nan 8.360 nan 0.000 0.477 38 K N 1.560 121.987 120.400 0.046 0.000 2.166 38 K HA -0.086 4.237 4.320 0.005 0.000 0.201 38 K C 2.087 178.675 176.600 -0.019 0.000 1.052 38 K CA 0.800 57.093 56.287 0.011 0.000 0.969 38 K CB 0.080 32.584 32.500 0.007 0.000 0.761 38 K HN -0.156 nan 8.250 nan 0.000 0.459 39 K N -0.403 119.973 120.400 -0.040 0.000 2.147 39 K HA -0.153 4.170 4.320 0.005 0.000 0.205 39 K C 0.647 177.059 176.600 -0.313 0.000 1.049 39 K CA 1.387 57.563 56.287 -0.186 0.000 0.936 39 K CB 0.004 32.349 32.500 -0.258 0.000 0.722 39 K HN 0.241 nan 8.250 nan 0.000 0.446 40 Y N 0.122 120.414 120.300 -0.013 0.000 2.531 40 Y HA 0.166 4.719 4.550 0.005 0.000 0.249 40 Y C -0.019 175.875 175.900 -0.011 0.000 1.168 40 Y CA -0.416 57.680 58.100 -0.008 0.000 1.226 40 Y CB 0.273 38.732 38.460 -0.002 0.000 1.177 40 Y HN 0.146 nan 8.280 nan 0.000 0.527 41 N N 1.091 119.836 118.700 0.074 0.000 2.699 41 N HA -0.205 4.538 4.740 0.005 0.000 0.256 41 N C -0.813 174.703 175.510 0.011 0.000 0.993 41 N CA 0.785 53.849 53.050 0.023 0.000 0.759 41 N CB -0.787 37.717 38.487 0.027 0.000 0.906 41 N HN 0.442 nan 8.380 nan 0.000 0.541 42 A N 0.672 123.480 122.820 -0.020 0.000 2.564 42 A HA 0.708 5.031 4.320 0.005 0.000 0.288 42 A C -1.198 176.266 177.584 -0.201 0.000 1.164 42 A CA -0.708 51.307 52.037 -0.037 0.000 0.712 42 A CB 1.197 20.254 19.000 0.095 0.000 1.303 42 A HN 0.429 nan 8.150 nan 0.000 0.418 43 H N 0.104 119.299 119.070 0.208 0.000 2.481 43 H HA 0.525 5.084 4.556 0.004 0.000 0.333 43 H C -1.028 174.511 175.328 0.352 0.000 1.066 43 H CA -0.047 56.160 56.048 0.265 0.000 1.209 43 H CB 1.268 31.167 29.762 0.229 0.000 1.445 43 H HN 0.450 nan 8.280 nan 0.000 0.488 44 I N 1.623 122.459 120.570 0.442 0.000 2.412 44 I HA 0.369 4.542 4.170 0.005 0.000 0.296 44 I C 0.698 176.990 176.117 0.290 0.000 0.987 44 I CA -0.661 60.832 61.300 0.321 0.000 1.180 44 I CB 2.078 40.280 38.000 0.337 0.000 1.340 44 I HN 0.558 nan 8.210 nan 0.000 0.455 45 G N 5.091 113.810 108.800 -0.134 0.000 2.544 45 G HA2 0.651 4.614 3.960 0.005 0.000 0.313 45 G HA3 0.651 4.614 3.960 0.005 0.000 0.313 45 G C -1.292 173.499 174.900 -0.182 0.000 1.316 45 G CA -0.342 44.622 45.100 -0.227 0.000 0.944 45 G HN 0.347 nan 8.290 nan 0.000 0.489 46 V N 2.354 122.271 119.914 0.006 0.000 2.760 46 V HA 0.599 4.722 4.120 0.005 0.000 0.309 46 V C -1.496 174.633 176.094 0.058 0.000 1.077 46 V CA -0.828 61.463 62.300 -0.015 0.000 0.910 46 V CB 1.943 33.798 31.823 0.053 0.000 1.008 46 V HN 0.783 nan 8.190 nan 0.000 0.424 47 Y N 3.374 123.597 120.300 -0.127 0.000 2.396 47 Y HA 0.797 5.350 4.550 0.004 0.000 0.332 47 Y C -0.455 175.408 175.900 -0.061 0.000 1.034 47 Y CA -0.392 57.666 58.100 -0.070 0.000 1.057 47 Y CB 1.819 40.230 38.460 -0.081 0.000 1.220 47 Y HN 0.835 nan 8.280 nan 0.000 0.440 48 A N 5.876 128.295 122.820 -0.667 0.000 2.455 48 A HA 0.741 5.064 4.320 0.005 0.000 0.300 48 A C -2.565 174.720 177.584 -0.497 0.000 1.040 48 A CA -0.623 51.191 52.037 -0.372 0.000 0.697 48 A CB 1.598 20.584 19.000 -0.024 0.000 1.265 48 A HN 0.833 nan 8.150 nan 0.000 0.407 49 L N 1.997 123.016 121.223 -0.341 0.000 2.404 49 L HA 0.510 4.853 4.340 0.005 0.000 0.272 49 L C -1.007 175.688 176.870 -0.291 0.000 0.980 49 L CA -0.232 54.476 54.840 -0.220 0.000 0.836 49 L CB 1.731 43.786 42.059 -0.006 0.000 1.238 49 L HN 0.696 nan 8.230 nan 0.000 0.408 50 D N 2.651 122.838 120.400 -0.354 0.000 2.338 50 D HA 0.050 4.693 4.640 0.005 0.000 0.255 50 D C 1.171 177.374 176.300 -0.161 0.000 1.237 50 D CA 0.500 54.250 54.000 -0.416 0.000 0.883 50 D CB 1.577 42.181 40.800 -0.326 0.000 1.087 50 D HN 0.764 nan 8.370 nan 0.000 0.485 51 T N 1.337 115.809 114.554 -0.136 0.000 3.007 51 T HA -0.122 4.231 4.350 0.005 0.000 0.270 51 T C 1.636 176.315 174.700 -0.035 0.000 1.107 51 T CA 0.807 62.875 62.100 -0.053 0.000 1.118 51 T CB 0.167 69.018 68.868 -0.028 0.000 0.889 51 T HN 0.352 nan 8.240 nan 0.000 0.506 52 K N 1.339 121.708 120.400 -0.052 0.000 2.007 52 K HA -0.049 4.274 4.320 0.005 0.000 0.206 52 K C 2.637 179.232 176.600 -0.007 0.000 1.047 52 K CA 1.499 57.770 56.287 -0.026 0.000 0.937 52 K CB -0.106 32.375 32.500 -0.031 0.000 0.718 52 K HN 0.534 nan 8.250 nan 0.000 0.438 53 S N -1.485 114.215 115.700 -0.001 0.000 2.486 53 S HA 0.136 4.609 4.470 0.005 0.000 0.220 53 S C 1.365 175.983 174.600 0.031 0.000 1.011 53 S CA 0.503 58.718 58.200 0.024 0.000 0.921 53 S CB 0.572 63.802 63.200 0.050 0.000 0.785 53 S HN 0.519 nan 8.310 nan 0.000 0.517 54 G N 1.490 110.306 108.800 0.026 0.000 2.159 54 G HA2 -0.295 3.668 3.960 0.005 0.000 0.256 54 G HA3 -0.295 3.668 3.960 0.005 0.000 0.256 54 G C -0.060 174.875 174.900 0.059 0.000 0.977 54 G CA 0.302 45.425 45.100 0.038 0.000 0.652 54 G HN 0.733 nan 8.290 nan 0.000 0.531 55 K N 0.959 121.415 120.400 0.092 0.000 2.368 55 K HA 0.426 4.749 4.320 0.005 0.000 0.282 55 K C -0.024 176.691 176.600 0.192 0.000 1.035 55 K CA 0.023 56.400 56.287 0.149 0.000 0.973 55 K CB 0.268 32.911 32.500 0.238 0.000 0.957 55 K HN 0.426 nan 8.250 nan 0.000 0.474 56 E N 2.452 122.696 120.200 0.074 0.000 2.238 56 E HA 0.323 4.676 4.350 0.005 0.000 0.267 56 E C -0.984 175.561 176.600 -0.091 0.000 0.887 56 E CA -0.980 55.387 56.400 -0.054 0.000 0.769 56 E CB 2.313 31.952 29.700 -0.100 0.000 1.187 56 E HN 0.251 nan 8.360 nan 0.000 0.416 60 F N 3.072 123.041 119.950 0.031 0.000 2.722 60 F HA 0.323 4.853 4.527 0.004 0.000 0.336 60 F C -0.556 175.293 175.800 0.081 0.000 1.216 60 F CA -0.628 57.396 58.000 0.040 0.000 1.065 60 F CB 1.073 40.082 39.000 0.015 0.000 1.325 60 F HN 0.648 nan 8.300 nan 0.000 0.524 61 N N 2.495 121.007 118.700 -0.314 0.000 2.708 61 N HA -0.247 4.496 4.740 0.005 0.000 0.249 61 N C 1.352 176.910 175.510 0.079 0.000 1.097 61 N CA 1.330 54.289 53.050 -0.152 0.000 0.710 61 N CB -1.059 37.336 38.487 -0.154 0.000 1.032 61 N HN 0.710 nan 8.380 nan 0.000 0.551 62 S N -1.356 114.394 115.700 0.084 0.000 2.447 62 S HA -0.082 4.391 4.470 0.005 0.000 0.233 62 S C 0.844 175.519 174.600 0.125 0.000 1.006 62 S CA 0.846 59.126 58.200 0.133 0.000 0.957 62 S CB 0.309 63.626 63.200 0.195 0.000 0.773 62 S HN 0.176 nan 8.310 nan 0.000 0.507 63 D N 0.836 121.296 120.400 0.101 0.000 2.424 63 D HA 0.244 4.887 4.640 0.005 0.000 0.220 63 D C -0.082 176.272 176.300 0.090 0.000 1.150 63 D CA 0.044 54.096 54.000 0.086 0.000 0.831 63 D CB 0.280 41.111 40.800 0.053 0.000 0.981 63 D HN 0.459 nan 8.370 nan 0.000 0.500 64 K N 1.218 121.703 120.400 0.142 0.000 2.156 64 K HA 0.307 4.629 4.320 0.005 0.000 0.271 64 K C 0.026 176.733 176.600 0.177 0.000 0.995 64 K CA -0.525 55.819 56.287 0.094 0.000 0.890 64 K CB 1.490 34.053 32.500 0.105 0.000 1.073 64 K HN -0.173 nan 8.250 nan 0.000 0.454 65 R N 2.790 123.288 120.500 -0.004 0.000 2.438 65 R HA 0.262 4.605 4.340 0.005 0.000 0.287 65 R C -0.823 175.344 176.300 -0.221 0.000 1.077 65 R CA 0.042 56.150 56.100 0.013 0.000 1.034 65 R CB 0.432 30.719 30.300 -0.022 0.000 0.993 65 R HN 0.351 nan 8.270 nan 0.000 0.459 66 F N 0.023 119.872 119.950 -0.169 0.000 2.588 66 F HA 0.384 4.913 4.527 0.003 0.000 0.310 66 F C 0.053 175.403 175.800 -0.751 0.000 1.082 66 F CA -1.047 56.675 58.000 -0.462 0.000 0.929 66 F CB 1.624 40.376 39.000 -0.413 0.000 1.254 66 F HN 0.499 nan 8.300 nan 0.000 0.455 67 A N 1.573 123.866 122.820 -0.879 0.000 2.491 67 A HA 0.211 4.534 4.320 0.005 0.000 0.261 67 A C 0.152 177.279 177.584 -0.762 0.000 1.101 67 A CA -0.134 51.437 52.037 -0.777 0.000 0.772 67 A CB -0.518 18.049 19.000 -0.722 0.000 1.043 67 A HN 0.810 nan 8.150 nan 0.000 0.501 68 Y N 1.844 121.782 120.300 -0.603 0.000 2.516 68 Y HA 0.353 4.905 4.550 0.004 0.000 0.291 68 Y C 1.315 176.961 175.900 -0.423 0.000 1.131 68 Y CA -0.077 57.554 58.100 -0.781 0.000 1.281 68 Y CB -1.456 36.619 38.460 -0.642 0.000 1.013 68 Y HN 1.257 nan 8.280 nan 0.000 0.554 69 A N 0.589 123.372 122.820 -0.062 0.000 5.578 69 A HA -0.378 3.945 4.320 0.005 0.000 0.312 69 A C 1.856 179.508 177.584 0.113 0.000 1.861 69 A CA 2.312 54.349 52.037 -0.000 0.000 0.719 69 A CB -2.051 16.892 19.000 -0.095 0.000 1.323 69 A HN 0.535 nan 8.150 nan 0.000 0.387 70 S N 0.354 116.079 115.700 0.042 0.000 2.595 70 S HA 0.015 4.488 4.470 0.005 0.000 0.235 70 S C 1.839 176.487 174.600 0.080 0.000 0.974 70 S CA 1.809 60.045 58.200 0.060 0.000 0.942 70 S CB -0.795 62.421 63.200 0.027 0.000 0.766 70 S HN 1.503 nan 8.310 nan 0.000 0.536 71 T N 0.166 114.768 114.554 0.079 0.000 3.007 71 T HA -0.075 4.278 4.350 0.005 0.000 0.270 71 T C 1.889 176.761 174.700 0.288 0.000 1.107 71 T CA 1.181 63.367 62.100 0.142 0.000 1.118 71 T CB -0.510 68.392 68.868 0.057 0.000 0.889 71 T HN 0.461 nan 8.240 nan 0.000 0.506 72 S N 1.734 117.537 115.700 0.172 0.000 2.447 72 S HA -0.041 4.432 4.470 0.005 0.000 0.233 72 S C 1.906 176.528 174.600 0.036 0.000 1.006 72 S CA 0.472 58.686 58.200 0.024 0.000 0.957 72 S CB -0.485 62.616 63.200 -0.165 0.000 0.773 72 S HN 0.589 nan 8.310 nan 0.000 0.507 73 K N 1.515 121.958 120.400 0.073 0.000 2.152 73 K HA 0.023 4.346 4.320 0.005 0.000 0.206 73 K C 2.440 179.070 176.600 0.050 0.000 1.048 73 K CA 1.187 57.509 56.287 0.058 0.000 0.933 73 K CB -0.476 32.064 32.500 0.065 0.000 0.721 73 K HN 0.536 nan 8.250 nan 0.000 0.447 74 A N 1.469 124.332 122.820 0.072 0.000 1.897 74 A HA -0.092 4.230 4.320 0.005 0.000 0.215 74 A C 2.085 179.683 177.584 0.023 0.000 1.181 74 A CA 0.965 53.045 52.037 0.071 0.000 0.620 74 A CB -0.410 18.671 19.000 0.135 0.000 0.821 74 A HN 0.124 nan 8.150 nan 0.000 0.443 75 I N 0.267 120.816 120.570 -0.035 0.000 2.179 75 I HA -0.280 3.893 4.170 0.005 0.000 0.242 75 I C 2.097 178.173 176.117 -0.069 0.000 1.088 75 I CA 1.388 62.614 61.300 -0.123 0.000 1.357 75 I CB -0.551 37.273 38.000 -0.293 0.000 1.051 75 I HN 0.348 nan 8.210 nan 0.000 0.409 76 N N 0.632 119.306 118.700 -0.044 0.000 2.084 76 N HA -0.141 4.602 4.740 0.005 0.000 0.190 76 N C 2.007 177.524 175.510 0.012 0.000 1.030 76 N CA 1.428 54.469 53.050 -0.016 0.000 0.849 76 N CB -0.496 37.991 38.487 -0.000 0.000 1.012 76 N HN 0.189 nan 8.380 nan 0.000 0.423 77 S N 0.873 116.588 115.700 0.025 0.000 2.359 77 S HA -0.087 4.386 4.470 0.005 0.000 0.224 77 S C 2.081 176.711 174.600 0.049 0.000 1.035 77 S CA 1.251 59.480 58.200 0.047 0.000 1.018 77 S CB -0.323 62.901 63.200 0.041 0.000 0.876 77 S HN 0.525 nan 8.310 nan 0.000 0.448 78 A N 1.180 124.014 122.820 0.024 0.000 1.930 78 A HA -0.013 4.310 4.320 0.005 0.000 0.217 78 A C 2.048 179.640 177.584 0.013 0.000 1.175 78 A CA 1.098 53.145 52.037 0.017 0.000 0.627 78 A CB -0.651 18.346 19.000 -0.006 0.000 0.815 78 A HN 0.504 nan 8.150 nan 0.000 0.443 79 I N -0.874 119.696 120.570 -0.001 0.000 2.226 79 I HA -0.216 3.957 4.170 0.005 0.000 0.245 79 I C 2.424 178.550 176.117 0.016 0.000 1.100 79 I CA 1.037 62.335 61.300 -0.002 0.000 1.374 79 I CB -0.308 37.682 38.000 -0.016 0.000 1.057 79 I HN 0.363 nan 8.210 nan 0.000 0.413 80 L N 1.052 122.292 121.223 0.029 0.000 2.012 80 L HA -0.188 4.155 4.340 0.005 0.000 0.210 80 L C 2.294 179.191 176.870 0.045 0.000 1.073 80 L CA 1.877 56.740 54.840 0.039 0.000 0.748 80 L CB -0.635 41.455 42.059 0.052 0.000 0.891 80 L HN 0.138 nan 8.230 nan 0.000 0.431 81 L N -0.651 120.612 121.223 0.066 0.000 2.261 81 L HA -0.212 4.131 4.340 0.005 0.000 0.216 81 L C 2.376 179.277 176.870 0.051 0.000 1.114 81 L CA 1.119 56.008 54.840 0.082 0.000 0.777 81 L CB -0.612 41.527 42.059 0.133 0.000 0.910 81 L HN 0.401 nan 8.230 nan 0.000 0.440 82 E N -0.295 119.924 120.200 0.031 0.000 2.208 82 E HA -0.191 4.162 4.350 0.005 0.000 0.193 82 E C 1.873 178.483 176.600 0.016 0.000 0.988 82 E CA 0.803 57.214 56.400 0.018 0.000 0.828 82 E CB 0.068 29.772 29.700 0.007 0.000 0.763 82 E HN 0.649 nan 8.360 nan 0.000 0.478 83 Q N -0.214 119.597 119.800 0.019 0.000 2.378 83 Q HA 0.123 4.466 4.340 0.005 0.000 0.216 83 Q C 0.479 176.487 176.000 0.012 0.000 0.892 83 Q CA 0.170 55.982 55.803 0.014 0.000 0.931 83 Q CB 1.376 30.122 28.738 0.014 0.000 1.086 83 Q HN -0.016 nan 8.270 nan 0.000 0.528 88 Y N 2.559 122.813 120.300 -0.077 0.000 2.069 88 Y HA -0.360 4.193 4.550 0.005 0.000 0.278 88 Y C 1.873 177.693 175.900 -0.133 0.000 1.175 88 Y CA 2.928 60.947 58.100 -0.135 0.000 1.134 88 Y CB -0.507 37.882 38.460 -0.118 0.000 0.965 88 Y HN 0.591 nan 8.280 nan 0.000 0.498 89 N N -0.240 118.443 118.700 -0.028 0.000 2.192 89 N HA -0.209 4.533 4.740 0.005 0.000 0.188 89 N C 1.189 176.608 175.510 -0.152 0.000 1.013 89 N CA 1.878 54.870 53.050 -0.097 0.000 0.863 89 N CB -0.436 38.048 38.487 -0.006 0.000 0.990 89 N HN 0.319 nan 8.380 nan 0.000 0.430 90 K N -0.023 120.302 120.400 -0.125 0.000 2.437 90 K HA 0.220 4.543 4.320 0.005 0.000 0.198 90 K C 0.756 177.270 176.600 -0.143 0.000 1.024 90 K CA -0.046 56.177 56.287 -0.107 0.000 1.148 90 K CB 0.176 32.640 32.500 -0.059 0.000 0.860 90 K HN 0.279 nan 8.250 nan 0.000 0.515 91 L N 0.916 121.991 121.223 -0.246 0.000 2.552 91 L HA -0.063 4.280 4.340 0.005 0.000 0.227 91 L C 1.554 178.294 176.870 -0.216 0.000 1.146 91 L CA 0.692 55.374 54.840 -0.264 0.000 0.858 91 L CB -0.498 41.280 42.059 -0.470 0.000 0.969 91 L HN 0.392 nan 8.230 nan 0.000 0.451 92 N N 0.167 118.749 118.700 -0.196 0.000 2.515 92 N HA -0.140 4.603 4.740 0.005 0.000 0.185 92 N C 0.960 176.424 175.510 -0.077 0.000 1.109 92 N CA -0.067 52.904 53.050 -0.132 0.000 0.903 92 N CB 0.098 38.514 38.487 -0.120 0.000 0.969 92 N HN 0.190 nan 8.380 nan 0.000 0.450 93 K N 1.700 122.059 120.400 -0.070 0.000 2.484 93 K HA -0.003 4.320 4.320 0.005 0.000 0.280 93 K C -0.605 175.980 176.600 -0.024 0.000 1.013 93 K CA 0.081 56.345 56.287 -0.038 0.000 1.029 93 K CB 0.596 33.077 32.500 -0.032 0.000 0.902 93 K HN 0.101 nan 8.250 nan 0.000 0.481 94 K N 2.019 122.417 120.400 -0.003 0.000 2.106 94 K HA 0.461 4.784 4.320 0.005 0.000 0.246 94 K C -1.119 175.497 176.600 0.026 0.000 0.987 94 K CA -0.931 55.365 56.287 0.015 0.000 0.904 94 K CB 2.009 34.531 32.500 0.037 0.000 1.071 94 K HN 0.323 nan 8.250 nan 0.000 0.453 95 V N 1.372 121.306 119.914 0.035 0.000 2.888 95 V HA 0.183 4.306 4.120 0.005 0.000 0.309 95 V C -1.515 174.624 176.094 0.076 0.000 1.114 95 V CA -0.746 61.584 62.300 0.049 0.000 0.940 95 V CB 1.833 33.668 31.823 0.021 0.000 1.021 95 V HN 0.815 nan 8.190 nan 0.000 0.426 96 H N 5.775 124.855 119.070 0.017 0.000 2.610 96 H HA 0.558 5.118 4.556 0.007 0.000 0.336 96 H C -0.529 174.816 175.328 0.028 0.000 1.087 96 H CA -0.173 55.892 56.048 0.028 0.000 1.405 96 H CB 0.815 30.589 29.762 0.021 0.000 1.460 96 H HN 0.436 nan 8.280 nan 0.000 0.538 97 I N 5.627 125.810 120.570 -0.646 0.000 2.378 97 I HA 0.196 4.369 4.170 0.005 0.000 0.291 97 I C 0.173 176.019 176.117 -0.450 0.000 0.992 97 I CA -0.564 60.515 61.300 -0.368 0.000 1.154 97 I CB 0.769 38.681 38.000 -0.147 0.000 1.315 97 I HN 0.813 nan 8.210 nan 0.000 0.448 98 N N 4.439 123.026 118.700 -0.189 0.000 2.453 98 N HA 0.426 5.169 4.740 0.005 0.000 0.290 98 N C 0.247 175.738 175.510 -0.032 0.000 1.250 98 N CA -0.794 52.216 53.050 -0.068 0.000 0.815 98 N CB 2.040 40.552 38.487 0.042 0.000 1.381 98 N HN 0.265 nan 8.380 nan 0.000 0.510 99 K N -0.261 120.135 120.400 -0.006 0.000 2.113 99 K HA -0.163 4.160 4.320 0.005 0.000 0.208 99 K C 0.533 177.127 176.600 -0.009 0.000 1.047 99 K CA 1.793 58.077 56.287 -0.006 0.000 0.928 99 K CB -0.176 32.325 32.500 0.002 0.000 0.716 99 K HN 0.486 nan 8.250 nan 0.000 0.446 100 D N 0.913 121.308 120.400 -0.008 0.000 2.263 100 D HA -0.122 4.521 4.640 0.005 0.000 0.208 100 D C 1.242 177.525 176.300 -0.028 0.000 0.971 100 D CA 0.993 54.984 54.000 -0.016 0.000 0.867 100 D CB -0.118 40.673 40.800 -0.015 0.000 0.929 100 D HN 0.188 nan 8.370 nan 0.000 0.492 101 D N 0.027 120.409 120.400 -0.030 0.000 2.234 101 D HA -0.042 4.601 4.640 0.005 0.000 0.205 101 D C 0.789 177.076 176.300 -0.022 0.000 0.962 101 D CA 0.130 54.108 54.000 -0.037 0.000 0.855 101 D CB 0.504 41.280 40.800 -0.040 0.000 0.951 101 D HN 0.171 nan 8.370 nan 0.000 0.500 102 I N 2.824 123.386 120.570 -0.014 0.000 2.587 102 I HA -0.002 4.171 4.170 0.005 0.000 0.284 102 I C 0.808 176.926 176.117 0.002 0.000 1.134 102 I CA -0.016 61.281 61.300 -0.004 0.000 1.410 102 I CB -0.044 37.952 38.000 -0.006 0.000 1.392 102 I HN -0.238 nan 8.210 nan 0.000 0.545 103 V N 3.578 123.501 119.914 0.016 0.000 3.113 103 V HA 0.921 5.044 4.120 0.005 0.000 0.316 103 V C 0.332 176.430 176.094 0.007 0.000 1.125 103 V CA -1.240 61.076 62.300 0.027 0.000 1.026 103 V CB 1.364 33.226 31.823 0.066 0.000 1.080 103 V HN 0.789 nan 8.190 nan 0.000 0.444 104 A N 0.419 123.230 122.820 -0.015 0.000 2.466 104 A HA 0.538 4.861 4.320 0.005 0.000 0.238 104 A C -0.237 177.310 177.584 -0.062 0.000 1.074 104 A CA 0.221 52.158 52.037 -0.166 0.000 0.774 104 A CB -0.966 17.867 19.000 -0.278 0.000 1.015 104 A HN 1.756 nan 8.150 nan 0.000 0.498 105 Y N -0.183 120.136 120.300 0.032 0.000 3.004 105 Y HA -0.151 4.410 4.550 0.019 0.000 0.160 105 Y C 0.589 176.515 175.900 0.043 0.000 1.739 105 Y CA 0.905 59.027 58.100 0.037 0.000 0.959 105 Y CB -2.159 36.321 38.460 0.033 0.000 1.460 105 Y HN 0.538 nan 8.280 nan 0.000 0.385 106 S N 1.077 116.831 115.700 0.090 0.000 2.300 106 S HA 0.201 4.674 4.470 0.005 0.000 0.172 106 S C -1.177 173.445 174.600 0.038 0.000 1.484 106 S CA -0.566 57.675 58.200 0.068 0.000 1.265 106 S CB 1.071 64.295 63.200 0.040 0.000 1.313 106 S HN 0.331 nan 8.310 nan 0.000 0.387 107 P HA -0.106 nan 4.420 nan 0.000 0.218 107 P C 1.022 178.276 177.300 -0.077 0.000 1.146 107 P CA 0.988 64.087 63.100 -0.001 0.000 0.813 107 P CB 0.116 31.838 31.700 0.037 0.000 0.778 108 I N -1.082 119.430 120.570 -0.097 0.000 2.512 108 I HA -0.038 4.135 4.170 0.005 0.000 0.247 108 I C 2.508 178.681 176.117 0.094 0.000 1.094 108 I CA 0.503 61.751 61.300 -0.086 0.000 1.427 108 I CB -1.470 36.424 38.000 -0.177 0.000 1.149 108 I HN -0.085 nan 8.210 nan 0.000 0.438 109 L N 1.612 122.854 121.223 0.032 0.000 2.265 109 L HA -0.169 4.174 4.340 0.005 0.000 0.215 109 L C 2.535 179.484 176.870 0.131 0.000 1.117 109 L CA 1.517 56.391 54.840 0.056 0.000 0.782 109 L CB -0.991 41.048 42.059 -0.032 0.000 0.914 109 L HN 0.490 nan 8.230 nan 0.000 0.441 110 E N 0.915 121.160 120.200 0.074 0.000 2.160 110 E HA -0.234 4.119 4.350 0.005 0.000 0.195 110 E C 1.313 177.943 176.600 0.050 0.000 0.991 110 E CA 1.123 57.548 56.400 0.041 0.000 0.810 110 E CB -0.235 29.469 29.700 0.008 0.000 0.742 110 E HN 0.457 nan 8.360 nan 0.000 0.466 111 K N -0.183 120.265 120.400 0.081 0.000 2.437 111 K HA 0.002 4.325 4.320 0.005 0.000 0.198 111 K C 0.008 176.543 176.600 -0.108 0.000 1.024 111 K CA 0.075 56.347 56.287 -0.025 0.000 1.148 111 K CB 0.042 32.475 32.500 -0.112 0.000 0.860 111 K HN 0.261 nan 8.250 nan 0.000 0.515 112 Y N 0.977 121.244 120.300 -0.055 0.000 2.555 112 Y HA 0.153 4.704 4.550 0.002 0.000 0.259 112 Y C 0.427 176.268 175.900 -0.098 0.000 1.179 112 Y CA -0.799 57.261 58.100 -0.067 0.000 1.230 112 Y CB 0.684 39.102 38.460 -0.070 0.000 1.146 112 Y HN -0.248 nan 8.280 nan 0.000 0.526 113 V N 1.082 121.016 119.914 0.034 0.000 2.493 113 V HA 0.179 4.302 4.120 0.005 0.000 0.292 113 V C 1.265 177.346 176.094 -0.021 0.000 1.016 113 V CA 1.305 63.595 62.300 -0.017 0.000 1.097 113 V CB 0.055 31.874 31.823 -0.007 0.000 0.947 113 V HN 0.729 nan 8.190 nan 0.000 0.479 114 G N 4.164 112.930 108.800 -0.056 0.000 2.159 114 G HA2 -0.236 3.727 3.960 0.005 0.000 0.256 114 G HA3 -0.236 3.727 3.960 0.005 0.000 0.256 114 G C 0.077 175.080 174.900 0.171 0.000 0.977 114 G CA 0.488 45.645 45.100 0.095 0.000 0.652 114 G HN 0.632 nan 8.290 nan 0.000 0.531 115 K N -0.278 120.118 120.400 -0.007 0.000 2.352 115 K HA 0.611 4.934 4.320 0.005 0.000 0.240 115 K C -1.120 175.542 176.600 0.103 0.000 1.017 115 K CA -1.032 55.311 56.287 0.093 0.000 0.851 115 K CB 1.193 33.709 32.500 0.027 0.000 1.261 115 K HN 0.030 nan 8.250 nan 0.000 0.451 116 D N 0.930 121.450 120.400 0.201 0.000 2.217 116 D HA 0.457 5.100 4.640 0.005 0.000 0.248 116 D C -0.882 175.548 176.300 0.216 0.000 1.008 116 D CA -0.293 53.819 54.000 0.186 0.000 0.914 116 D CB 1.558 42.456 40.800 0.164 0.000 1.182 116 D HN 0.321 nan 8.370 nan 0.000 0.451 117 I N 0.369 120.995 120.570 0.092 0.000 2.722 117 I HA 0.238 4.410 4.170 0.005 0.000 0.295 117 I C -0.148 175.954 176.117 -0.025 0.000 1.161 117 I CA -0.533 60.766 61.300 -0.003 0.000 1.032 117 I CB 1.945 39.719 38.000 -0.377 0.000 1.244 117 I HN 0.389 nan 8.210 nan 0.000 0.421 118 T N 4.076 118.619 114.554 -0.019 0.000 2.868 118 T HA 0.291 4.644 4.350 0.005 0.000 0.292 118 T C 1.337 176.010 174.700 -0.045 0.000 1.028 118 T CA -0.594 61.487 62.100 -0.031 0.000 1.059 118 T CB 1.072 69.918 68.868 -0.037 0.000 0.991 118 T HN 0.585 nan 8.240 nan 0.000 0.531 119 L N 0.534 121.731 121.223 -0.043 0.000 2.131 119 L HA -0.048 4.295 4.340 0.005 0.000 0.210 119 L C 2.935 179.806 176.870 0.001 0.000 1.092 119 L CA 1.557 56.383 54.840 -0.023 0.000 0.759 119 L CB -0.660 41.383 42.059 -0.026 0.000 0.903 119 L HN 0.824 nan 8.230 nan 0.000 0.435 120 K N 0.746 121.113 120.400 -0.055 0.000 2.026 120 K HA -0.188 4.135 4.320 0.005 0.000 0.208 120 K C 2.163 178.847 176.600 0.140 0.000 1.048 120 K CA 1.501 57.771 56.287 -0.029 0.000 0.929 120 K CB -0.130 32.238 32.500 -0.221 0.000 0.713 120 K HN 0.248 nan 8.250 nan 0.000 0.439 121 A N 1.008 123.859 122.820 0.050 0.000 1.969 121 A HA -0.073 4.250 4.320 0.005 0.000 0.218 121 A C 2.082 179.673 177.584 0.011 0.000 1.169 121 A CA 1.029 53.095 52.037 0.047 0.000 0.635 121 A CB -0.490 18.507 19.000 -0.004 0.000 0.810 121 A HN 0.333 nan 8.150 nan 0.000 0.445 122 L N -0.489 120.723 121.223 -0.017 0.000 1.994 122 L HA -0.201 4.142 4.340 0.005 0.000 0.208 122 L C 2.505 179.406 176.870 0.052 0.000 1.071 122 L CA 1.541 56.366 54.840 -0.025 0.000 0.745 122 L CB -0.489 41.559 42.059 -0.018 0.000 0.892 122 L HN 0.396 nan 8.230 nan 0.000 0.431 123 I N -0.373 120.269 120.570 0.120 0.000 2.163 123 I HA -0.310 3.863 4.170 0.005 0.000 0.243 123 I C 2.415 178.592 176.117 0.100 0.000 1.085 123 I CA 1.440 62.828 61.300 0.147 0.000 1.347 123 I CB -0.411 37.765 38.000 0.293 0.000 1.044 123 I HN 0.314 nan 8.210 nan 0.000 0.408 124 E N 1.022 121.316 120.200 0.156 0.000 2.085 124 E HA -0.234 4.119 4.350 0.005 0.000 0.194 124 E C 2.351 179.042 176.600 0.151 0.000 0.994 124 E CA 1.404 57.875 56.400 0.117 0.000 0.801 124 E CB -0.220 29.596 29.700 0.192 0.000 0.743 124 E HN 0.541 nan 8.360 nan 0.000 0.453 125 A N 0.810 123.715 122.820 0.143 0.000 1.877 125 A HA -0.216 4.107 4.320 0.005 0.000 0.216 125 A C 2.283 179.971 177.584 0.173 0.000 1.186 125 A CA 1.796 53.938 52.037 0.174 0.000 0.620 125 A CB -0.751 18.267 19.000 0.030 0.000 0.822 125 A HN 0.225 nan 8.150 nan 0.000 0.443 126 S N -1.270 114.492 115.700 0.103 0.000 2.370 126 S HA -0.167 4.306 4.470 0.005 0.000 0.226 126 S C 2.078 176.724 174.600 0.077 0.000 1.033 126 S CA 1.944 60.197 58.200 0.088 0.000 1.011 126 S CB -0.349 62.891 63.200 0.067 0.000 0.852 126 S HN 0.396 nan 8.310 nan 0.000 0.457 127 M N 0.554 120.183 119.600 0.048 0.000 2.216 127 M HA 0.063 4.546 4.480 0.005 0.000 0.264 127 M C 2.291 178.580 176.300 -0.019 0.000 1.080 127 M CA 1.384 56.687 55.300 0.004 0.000 1.153 127 M CB -2.074 30.494 32.600 -0.055 0.000 1.356 127 M HN 0.268 nan 8.290 nan 0.000 0.432 128 T N -0.705 113.836 114.554 -0.022 0.000 2.896 128 T HA -0.066 4.287 4.350 0.005 0.000 0.263 128 T C 1.185 175.699 174.700 -0.310 0.000 1.050 128 T CA 1.154 63.151 62.100 -0.171 0.000 1.140 128 T CB -0.175 68.581 68.868 -0.186 0.000 0.877 128 T HN 0.316 nan 8.240 nan 0.000 0.457 129 Y N 0.418 120.733 120.300 0.025 0.000 2.531 129 Y HA 0.460 5.011 4.550 0.002 0.000 0.249 129 Y C 1.327 177.251 175.900 0.039 0.000 1.168 129 Y CA -0.578 57.544 58.100 0.035 0.000 1.226 129 Y CB 0.325 38.813 38.460 0.046 0.000 1.177 129 Y HN -0.000 nan 8.280 nan 0.000 0.527 130 S N 1.727 117.507 115.700 0.134 0.000 3.549 130 S HA -0.234 4.239 4.470 0.005 0.000 0.366 130 S C -0.079 174.603 174.600 0.136 0.000 1.012 130 S CA 0.532 58.794 58.200 0.103 0.000 1.141 130 S CB -1.256 61.980 63.200 0.060 0.000 0.910 130 S HN 0.580 nan 8.310 nan 0.000 0.471 131 D N 0.830 121.323 120.400 0.154 0.000 2.382 131 D HA 0.099 4.742 4.640 0.005 0.000 0.259 131 D C 1.297 177.663 176.300 0.110 0.000 1.224 131 D CA -0.176 53.903 54.000 0.130 0.000 0.894 131 D CB 0.366 41.224 40.800 0.097 0.000 1.127 131 D HN 0.390 nan 8.370 nan 0.000 0.487 132 N N 2.264 121.040 118.700 0.126 0.000 2.216 132 N HA -0.105 4.637 4.740 0.005 0.000 0.183 132 N C 1.495 177.067 175.510 0.104 0.000 1.017 132 N CA 0.914 54.039 53.050 0.124 0.000 0.861 132 N CB -0.030 38.549 38.487 0.155 0.000 0.986 132 N HN 0.440 nan 8.380 nan 0.000 0.428 133 T N 0.878 115.478 114.554 0.077 0.000 2.821 133 T HA 0.003 4.355 4.350 0.005 0.000 0.267 133 T C 1.970 176.694 174.700 0.039 0.000 1.046 133 T CA 1.148 63.278 62.100 0.050 0.000 1.139 133 T CB -0.193 68.688 68.868 0.022 0.000 0.871 133 T HN 0.300 nan 8.240 nan 0.000 0.454 134 A N 2.093 124.931 122.820 0.030 0.000 1.902 134 A HA -0.144 4.179 4.320 0.005 0.000 0.217 134 A C 2.152 179.768 177.584 0.052 0.000 1.181 134 A CA 2.008 54.055 52.037 0.016 0.000 0.623 134 A CB -0.843 18.163 19.000 0.010 0.000 0.818 134 A HN 0.533 nan 8.150 nan 0.000 0.443 135 N N 0.396 119.142 118.700 0.077 0.000 2.120 135 N HA -0.168 4.575 4.740 0.005 0.000 0.188 135 N C 1.416 177.001 175.510 0.126 0.000 1.024 135 N CA 1.908 55.013 53.050 0.091 0.000 0.852 135 N CB -0.358 38.185 38.487 0.094 0.000 1.003 135 N HN 0.407 nan 8.380 nan 0.000 0.424 136 N N 0.237 119.036 118.700 0.166 0.000 2.166 136 N HA -0.137 4.606 4.740 0.005 0.000 0.186 136 N C 1.369 177.006 175.510 0.212 0.000 1.019 136 N CA 0.861 54.081 53.050 0.283 0.000 0.856 136 N CB -0.299 38.331 38.487 0.238 0.000 0.993 136 N HN 0.258 nan 8.380 nan 0.000 0.426 137 K N 0.891 121.354 120.400 0.106 0.000 2.217 137 K HA 0.170 4.493 4.320 0.005 0.000 0.202 137 K C 1.806 178.449 176.600 0.072 0.000 1.051 137 K CA 0.424 56.749 56.287 0.063 0.000 0.952 137 K CB -0.172 32.337 32.500 0.016 0.000 0.736 137 K HN 0.182 nan 8.250 nan 0.000 0.453 138 I N -0.244 120.373 120.570 0.079 0.000 2.286 138 I HA -0.187 3.986 4.170 0.005 0.000 0.245 138 I C 1.799 177.962 176.117 0.077 0.000 1.104 138 I CA 0.852 62.193 61.300 0.068 0.000 1.397 138 I CB -0.082 37.956 38.000 0.063 0.000 1.072 138 I HN 0.057 nan 8.210 nan 0.000 0.417 139 I N 0.406 121.040 120.570 0.107 0.000 2.286 139 I HA -0.257 3.915 4.170 0.005 0.000 0.248 139 I C 2.448 178.654 176.117 0.148 0.000 1.115 139 I CA 1.044 62.406 61.300 0.104 0.000 1.392 139 I CB -0.343 37.712 38.000 0.091 0.000 1.065 139 I HN 0.119 nan 8.210 nan 0.000 0.418 140 K N 0.602 121.115 120.400 0.187 0.000 2.026 140 K HA -0.143 4.180 4.320 0.005 0.000 0.208 140 K C 2.005 178.656 176.600 0.086 0.000 1.048 140 K CA 1.232 57.605 56.287 0.143 0.000 0.929 140 K CB -0.446 32.112 32.500 0.096 0.000 0.713 140 K HN 0.238 nan 8.250 nan 0.000 0.439 141 E N 0.902 121.143 120.200 0.068 0.000 2.085 141 E HA -0.139 4.214 4.350 0.005 0.000 0.194 141 E C 2.134 178.760 176.600 0.043 0.000 0.994 141 E CA 0.868 57.295 56.400 0.047 0.000 0.801 141 E CB -0.281 29.442 29.700 0.038 0.000 0.743 141 E HN 0.342 nan 8.360 nan 0.000 0.453 142 I N -0.554 120.045 120.570 0.047 0.000 2.454 142 I HA -0.171 4.002 4.170 0.005 0.000 0.254 142 I C 1.570 177.710 176.117 0.038 0.000 1.156 142 I CA 1.161 62.483 61.300 0.036 0.000 1.433 142 I CB -0.069 37.949 38.000 0.030 0.000 1.082 142 I HN 0.262 nan 8.210 nan 0.000 0.432 143 G N 0.205 109.037 108.800 0.054 0.000 2.198 143 G HA2 0.097 4.060 3.960 0.005 0.000 0.156 143 G HA3 0.097 4.060 3.960 0.005 0.000 0.156 143 G C 0.478 175.423 174.900 0.074 0.000 1.012 143 G CA -0.403 44.729 45.100 0.054 0.000 0.692 143 G HN 0.930 nan 8.290 nan 0.000 0.492 144 G N -0.871 107.990 108.800 0.101 0.000 2.603 144 G HA2 0.180 4.142 3.960 0.005 0.000 0.686 144 G HA3 0.180 4.142 3.960 0.005 0.000 0.686 144 G C 0.604 175.533 174.900 0.049 0.000 1.286 144 G CA -0.230 44.955 45.100 0.142 0.000 0.871 144 G HN 0.775 nan 8.290 nan 0.000 0.568 145 I N 0.617 121.185 120.570 -0.002 0.000 2.163 145 I HA -0.143 4.030 4.170 0.005 0.000 0.243 145 I C 2.787 178.895 176.117 -0.015 0.000 1.085 145 I CA 2.432 63.680 61.300 -0.087 0.000 1.347 145 I CB -0.967 36.963 38.000 -0.117 0.000 1.044 145 I HN 0.788 nan 8.210 nan 0.000 0.408 146 K N 0.804 121.216 120.400 0.020 0.000 2.113 146 K HA -0.222 4.101 4.320 0.005 0.000 0.208 146 K C 2.011 178.622 176.600 0.017 0.000 1.047 146 K CA 1.349 57.650 56.287 0.024 0.000 0.928 146 K CB 0.135 32.656 32.500 0.036 0.000 0.716 146 K HN 0.134 nan 8.250 nan 0.000 0.446 147 K N 0.343 120.755 120.400 0.019 0.000 2.167 147 K HA -0.028 4.295 4.320 0.005 0.000 0.203 147 K C 2.070 178.672 176.600 0.002 0.000 1.052 147 K CA 0.610 56.905 56.287 0.014 0.000 0.956 147 K CB -0.182 32.331 32.500 0.021 0.000 0.735 147 K HN 0.034 nan 8.250 nan 0.000 0.451 148 V N 1.828 121.738 119.914 -0.007 0.000 2.427 148 V HA -0.191 3.932 4.120 0.005 0.000 0.248 148 V C 2.435 178.518 176.094 -0.018 0.000 1.051 148 V CA 1.417 63.704 62.300 -0.022 0.000 1.048 148 V CB -0.306 31.493 31.823 -0.040 0.000 0.666 148 V HN 0.192 nan 8.190 nan 0.000 0.456 149 K N 0.029 120.425 120.400 -0.007 0.000 2.063 149 K HA -0.225 4.098 4.320 0.005 0.000 0.208 149 K C 2.223 178.823 176.600 0.001 0.000 1.048 149 K CA 1.711 58.000 56.287 0.003 0.000 0.928 149 K CB -0.407 32.100 32.500 0.012 0.000 0.713 149 K HN 0.606 nan 8.250 nan 0.000 0.442 150 Q N 0.280 120.081 119.800 0.002 0.000 2.050 150 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 150 Q C 2.146 178.143 176.000 -0.005 0.000 0.980 150 Q CA 1.592 57.396 55.803 0.001 0.000 0.840 150 Q CB -0.028 28.712 28.738 0.005 0.000 0.898 150 Q HN 0.032 nan 8.270 nan 0.000 0.424 151 R N 0.173 120.667 120.500 -0.010 0.000 2.073 151 R HA -0.141 4.202 4.340 0.005 0.000 0.234 151 R C 2.170 178.456 176.300 -0.025 0.000 1.134 151 R CA 1.233 57.323 56.100 -0.017 0.000 0.952 151 R CB -0.863 29.425 30.300 -0.021 0.000 0.850 151 R HN 0.295 nan 8.270 nan 0.000 0.433 152 L N 1.242 122.447 121.223 -0.030 0.000 1.997 152 L HA -0.211 4.132 4.340 0.005 0.000 0.216 152 L C 1.998 178.854 176.870 -0.023 0.000 1.074 152 L CA 1.996 56.814 54.840 -0.036 0.000 0.763 152 L CB -0.790 41.253 42.059 -0.027 0.000 0.890 152 L HN 0.242 nan 8.230 nan 0.000 0.434 153 K N -0.719 119.674 120.400 -0.010 0.000 2.147 153 K HA -0.179 4.144 4.320 0.005 0.000 0.205 153 K C 1.857 178.452 176.600 -0.008 0.000 1.049 153 K CA 1.367 57.650 56.287 -0.005 0.000 0.936 153 K CB -0.099 32.402 32.500 0.001 0.000 0.722 153 K HN 0.479 nan 8.250 nan 0.000 0.446 154 E N 0.674 120.868 120.200 -0.010 0.000 2.150 154 E HA -0.126 4.227 4.350 0.005 0.000 0.193 154 E C 1.376 177.968 176.600 -0.014 0.000 0.985 154 E CA 0.716 57.110 56.400 -0.010 0.000 0.814 154 E CB 0.002 29.696 29.700 -0.009 0.000 0.752 154 E HN 0.239 nan 8.360 nan 0.000 0.466 155 L N -0.013 121.197 121.223 -0.021 0.000 2.645 155 L HA 0.161 4.504 4.340 0.005 0.000 0.235 155 L C 1.209 178.063 176.870 -0.027 0.000 1.150 155 L CA 0.208 55.031 54.840 -0.028 0.000 0.911 155 L CB -0.088 41.945 42.059 -0.043 0.000 1.077 155 L HN 0.239 nan 8.230 nan 0.000 0.438 156 G N 0.026 108.815 108.800 -0.019 0.000 2.153 156 G HA2 -0.303 3.660 3.960 0.005 0.000 0.252 156 G HA3 -0.303 3.660 3.960 0.005 0.000 0.252 156 G C 0.026 174.915 174.900 -0.018 0.000 0.994 156 G CA 0.289 45.380 45.100 -0.015 0.000 0.698 156 G HN 0.400 nan 8.290 nan 0.000 0.521 157 D N 0.310 120.697 120.400 -0.021 0.000 2.428 157 D HA 0.438 5.081 4.640 0.005 0.000 0.221 157 D C 0.991 177.293 176.300 0.003 0.000 1.123 157 D CA -0.365 53.625 54.000 -0.017 0.000 0.869 157 D CB 0.304 41.082 40.800 -0.037 0.000 1.032 157 D HN 0.328 nan 8.370 nan 0.000 0.506 158 K N 2.296 122.703 120.400 0.012 0.000 2.514 158 K HA 0.179 4.502 4.320 0.005 0.000 0.207 158 K C 0.781 177.403 176.600 0.038 0.000 1.035 158 K CA -0.169 56.131 56.287 0.022 0.000 1.113 158 K CB 1.370 33.880 32.500 0.016 0.000 0.846 158 K HN 0.176 nan 8.250 nan 0.000 0.491 159 V N -0.276 119.670 119.914 0.054 0.000 2.948 159 V HA -0.023 4.100 4.120 0.005 0.000 0.234 159 V C 0.687 176.861 176.094 0.133 0.000 1.205 159 V CA 0.452 62.801 62.300 0.083 0.000 1.234 159 V CB 0.802 32.677 31.823 0.086 0.000 1.020 159 V HN 0.158 nan 8.190 nan 0.000 0.491 160 T N 3.171 117.823 114.554 0.164 0.000 2.866 160 T HA 0.025 4.378 4.350 0.005 0.000 0.293 160 T C 0.165 174.999 174.700 0.223 0.000 1.005 160 T CA 0.830 63.093 62.100 0.271 0.000 1.162 160 T CB -0.219 68.764 68.868 0.192 0.000 0.968 160 T HN 0.377 nan 8.240 nan 0.000 0.530 161 N N 4.295 123.177 118.700 0.303 0.000 2.841 161 N HA 0.274 5.017 4.740 0.005 0.000 0.257 161 N C -2.828 172.802 175.510 0.200 0.000 1.396 161 N CA -2.106 51.053 53.050 0.182 0.000 0.823 161 N CB 0.929 39.481 38.487 0.108 0.000 1.162 161 N HN 0.233 nan 8.380 nan 0.000 0.503 162 P HA 0.079 nan 4.420 nan 0.000 0.276 162 P C 0.044 177.386 177.300 0.071 0.000 1.235 162 P CA -0.085 63.127 63.100 0.187 0.000 0.772 162 P CB 2.042 33.808 31.700 0.109 0.000 0.871 163 V N 3.488 123.432 119.914 0.050 0.000 3.229 163 V HA 0.198 4.321 4.120 0.005 0.000 0.239 163 V C 0.992 177.103 176.094 0.029 0.000 1.390 163 V CA 0.767 63.087 62.300 0.033 0.000 1.231 163 V CB 0.122 31.969 31.823 0.040 0.000 1.025 163 V HN 0.464 nan 8.190 nan 0.000 0.461 164 R N -1.414 119.106 120.500 0.033 0.000 2.888 164 R HA 0.607 4.950 4.340 0.005 0.000 0.266 164 R C -1.431 174.883 176.300 0.023 0.000 1.020 164 R CA -0.608 55.540 56.100 0.080 0.000 0.963 164 R CB 1.754 32.130 30.300 0.126 0.000 1.197 164 R HN 0.116 nan 8.270 nan 0.000 0.481 165 Y N 0.016 120.373 120.300 0.094 0.000 2.344 165 Y HA 0.102 4.654 4.550 0.003 0.000 0.330 165 Y C 0.811 176.772 175.900 0.103 0.000 1.330 165 Y CA 0.015 58.171 58.100 0.093 0.000 1.479 165 Y CB 0.690 39.195 38.460 0.075 0.000 1.428 165 Y HN 0.346 nan 8.280 nan 0.000 0.544 166 D N 1.003 121.568 120.400 0.275 0.000 2.341 166 D HA 0.113 4.756 4.640 0.005 0.000 0.245 166 D C 0.917 177.335 176.300 0.196 0.000 1.106 166 D CA 0.216 54.333 54.000 0.196 0.000 0.905 166 D CB 1.059 41.960 40.800 0.169 0.000 1.202 166 D HN 0.561 nan 8.370 nan 0.000 0.426 167 I N -1.304 119.371 120.570 0.175 0.000 3.793 167 I HA 0.082 4.255 4.170 0.005 0.000 0.315 167 I C 1.241 177.442 176.117 0.140 0.000 1.275 167 I CA -0.023 61.358 61.300 0.136 0.000 1.214 167 I CB -0.052 38.020 38.000 0.121 0.000 1.018 167 I HN 0.195 nan 8.210 nan 0.000 0.439 168 E N 2.310 122.657 120.200 0.244 0.000 2.171 168 E HA -0.220 4.133 4.350 0.005 0.000 0.197 168 E C 2.184 178.947 176.600 0.272 0.000 0.997 168 E CA 1.857 58.471 56.400 0.357 0.000 0.810 168 E CB -0.313 29.550 29.700 0.272 0.000 0.738 168 E HN 0.707 nan 8.360 nan 0.000 0.467 169 L N -0.303 121.018 121.223 0.163 0.000 2.353 169 L HA -0.154 4.189 4.340 0.005 0.000 0.220 169 L C 1.762 178.662 176.870 0.049 0.000 1.133 169 L CA 1.439 56.340 54.840 0.102 0.000 0.798 169 L CB -0.312 41.809 42.059 0.103 0.000 0.922 169 L HN -0.089 nan 8.230 nan 0.000 0.445 170 Q N -0.529 119.271 119.800 -0.000 0.000 2.451 170 Q HA 0.026 4.369 4.340 0.005 0.000 0.206 170 Q C 0.130 176.050 176.000 -0.133 0.000 0.947 170 Q CA 0.573 56.312 55.803 -0.108 0.000 0.937 170 Q CB -0.318 28.302 28.738 -0.197 0.000 1.025 170 Q HN 0.632 nan 8.270 nan 0.000 0.511 171 Y N 0.854 121.200 120.300 0.076 0.000 2.735 171 Y HA 0.052 4.601 4.550 -0.002 0.000 0.354 171 Y C 0.046 176.009 175.900 0.106 0.000 1.288 171 Y CA -1.162 56.986 58.100 0.081 0.000 1.836 171 Y CB -0.809 37.682 38.460 0.051 0.000 1.920 171 Y HN 0.023 nan 8.280 nan 0.000 0.438 172 Y N 1.397 121.757 120.300 0.100 0.000 2.597 172 Y HA 0.289 4.840 4.550 0.002 0.000 0.336 172 Y C 0.150 176.131 175.900 0.136 0.000 1.216 172 Y CA -0.337 57.797 58.100 0.057 0.000 1.463 172 Y CB 0.823 39.294 38.460 0.019 0.000 1.303 172 Y HN 0.263 nan 8.280 nan 0.000 0.576 173 S N 6.726 121.991 115.700 -0.725 0.000 2.614 173 S HA 0.440 4.913 4.470 0.005 0.000 0.288 173 S C -2.215 171.675 174.600 -1.183 0.000 1.137 173 S CA -1.600 56.121 58.200 -0.798 0.000 0.992 173 S CB 1.745 64.771 63.200 -0.291 0.000 1.026 173 S HN 0.535 nan 8.310 nan 0.000 0.486 174 P HA -0.025 nan 4.420 nan 0.000 0.221 174 P C 0.510 177.584 177.300 -0.377 0.000 1.145 174 P CA 1.066 63.740 63.100 -0.711 0.000 0.795 174 P CB 0.125 31.424 31.700 -0.669 0.000 0.775 175 K N -1.437 118.760 120.400 -0.339 0.000 2.459 175 K HA 0.132 4.455 4.320 0.005 0.000 0.193 175 K C 0.806 177.318 176.600 -0.147 0.000 1.030 175 K CA 0.261 56.430 56.287 -0.197 0.000 1.026 175 K CB 0.163 32.571 32.500 -0.154 0.000 0.809 175 K HN 0.037 nan 8.250 nan 0.000 0.504 176 S N 0.050 115.653 115.700 -0.162 0.000 2.542 176 S HA 0.281 4.754 4.470 0.005 0.000 0.293 176 S C 0.130 174.704 174.600 -0.043 0.000 1.089 176 S CA -0.815 57.333 58.200 -0.086 0.000 0.961 176 S CB 1.536 64.694 63.200 -0.070 0.000 1.062 176 S HN 0.002 nan 8.310 nan 0.000 0.483 177 K N 1.478 121.864 120.400 -0.024 0.000 2.426 177 K HA 0.146 4.469 4.320 0.005 0.000 0.193 177 K C -0.029 176.564 176.600 -0.011 0.000 1.028 177 K CA 0.246 56.528 56.287 -0.007 0.000 1.047 177 K CB 0.059 32.558 32.500 -0.002 0.000 0.821 177 K HN 0.462 nan 8.250 nan 0.000 0.513 178 K N 2.516 122.910 120.400 -0.009 0.000 2.466 178 K HA -0.092 4.231 4.320 0.005 0.000 0.278 178 K C -0.553 176.004 176.600 -0.072 0.000 1.048 178 K CA 0.639 56.919 56.287 -0.012 0.000 1.088 178 K CB 0.136 32.642 32.500 0.010 0.000 0.884 178 K HN 0.222 nan 8.250 nan 0.000 0.478 179 D N 1.124 121.451 120.400 -0.120 0.000 2.699 179 D HA -0.152 4.491 4.640 0.005 0.000 0.239 179 D C -0.078 175.617 176.300 -1.009 0.000 1.136 179 D CA 1.422 55.169 54.000 -0.422 0.000 0.668 179 D CB -1.388 39.252 40.800 -0.266 0.000 1.060 179 D HN 0.751 nan 8.370 nan 0.000 0.429 180 T N -3.982 110.241 114.554 -0.551 0.000 2.901 180 T HA 0.742 5.095 4.350 0.005 0.000 0.293 180 T C -0.284 174.420 174.700 0.006 0.000 1.084 180 T CA -0.584 61.262 62.100 -0.424 0.000 1.008 180 T CB 3.302 72.077 68.868 -0.155 0.000 1.170 180 T HN 0.076 nan 8.240 nan 0.000 0.509 181 S N -0.376 115.419 115.700 0.159 0.000 2.656 181 S HA 0.774 5.247 4.470 0.005 0.000 0.273 181 S C -0.920 173.926 174.600 0.410 0.000 1.168 181 S CA -0.408 58.022 58.200 0.382 0.000 0.817 181 S CB 1.390 65.009 63.200 0.698 0.000 1.146 181 S HN 1.354 nan 8.310 nan 0.000 0.475 182 T N 0.465 115.253 114.554 0.389 0.000 2.929 182 T HA 0.576 4.929 4.350 0.005 0.000 0.284 182 T C -2.327 172.559 174.700 0.309 0.000 1.014 182 T CA -1.765 60.553 62.100 0.362 0.000 1.051 182 T CB 1.146 70.135 68.868 0.200 0.000 1.028 182 T HN 0.279 nan 8.240 nan 0.000 0.485 183 P HA -0.071 nan 4.420 nan 0.000 0.216 183 P C 1.589 178.825 177.300 -0.107 0.000 1.150 183 P CA 1.451 64.412 63.100 -0.232 0.000 0.843 183 P CB -0.163 31.391 31.700 -0.243 0.000 0.787 184 A N -0.057 122.710 122.820 -0.088 0.000 1.873 184 A HA -0.077 4.246 4.320 0.005 0.000 0.215 184 A C 2.334 179.661 177.584 -0.429 0.000 1.186 184 A CA 2.046 53.820 52.037 -0.439 0.000 0.616 184 A CB -1.612 17.287 19.000 -0.169 0.000 0.823 184 A HN 0.184 nan 8.150 nan 0.000 0.442 185 A N -1.455 121.295 122.820 -0.117 0.000 1.902 185 A HA -0.057 4.266 4.320 0.005 0.000 0.217 185 A C 2.081 179.653 177.584 -0.020 0.000 1.181 185 A CA 1.598 53.607 52.037 -0.047 0.000 0.623 185 A CB -0.711 18.326 19.000 0.062 0.000 0.818 185 A HN 0.572 nan 8.150 nan 0.000 0.443 186 F N 0.746 120.660 119.950 -0.060 0.000 2.146 186 F HA 0.014 4.544 4.527 0.005 0.000 0.298 186 F C 2.411 178.141 175.800 -0.118 0.000 1.096 186 F CA 1.495 59.481 58.000 -0.023 0.000 1.275 186 F CB -0.462 38.625 39.000 0.145 0.000 1.008 186 F HN 0.243 nan 8.300 nan 0.000 0.480 187 G N -0.253 108.524 108.800 -0.038 0.000 2.402 187 G HA2 -0.245 3.718 3.960 0.005 0.000 0.216 187 G HA3 -0.245 3.718 3.960 0.005 0.000 0.216 187 G C 1.689 176.504 174.900 -0.141 0.000 1.162 187 G CA 0.753 45.809 45.100 -0.073 0.000 0.777 187 G HN 0.274 nan 8.290 nan 0.000 0.539 188 K N -0.181 120.037 120.400 -0.304 0.000 2.063 188 K HA -0.063 4.260 4.320 0.005 0.000 0.208 188 K C 2.766 179.300 176.600 -0.111 0.000 1.048 188 K CA 1.685 57.862 56.287 -0.183 0.000 0.928 188 K CB -0.319 32.056 32.500 -0.209 0.000 0.713 188 K HN 0.196 nan 8.250 nan 0.000 0.442 189 T N 1.345 115.807 114.554 -0.154 0.000 2.737 189 T HA -0.101 4.252 4.350 0.005 0.000 0.265 189 T C 1.608 176.227 174.700 -0.135 0.000 1.038 189 T CA 0.865 62.869 62.100 -0.160 0.000 1.144 189 T CB -0.156 68.565 68.868 -0.245 0.000 0.866 189 T HN -0.004 nan 8.240 nan 0.000 0.434 190 L N 2.006 123.134 121.223 -0.157 0.000 2.079 190 L HA -0.053 4.290 4.340 0.005 0.000 0.210 190 L C 2.172 179.127 176.870 0.141 0.000 1.081 190 L CA 1.537 56.369 54.840 -0.013 0.000 0.752 190 L CB -1.029 41.010 42.059 -0.033 0.000 0.896 190 L HN 0.257 nan 8.230 nan 0.000 0.433 191 N N -0.478 118.274 118.700 0.087 0.000 2.135 191 N HA -0.169 4.574 4.740 0.005 0.000 0.186 191 N C 1.670 177.214 175.510 0.057 0.000 1.027 191 N CA 1.392 54.513 53.050 0.119 0.000 0.849 191 N CB 0.033 38.577 38.487 0.094 0.000 1.002 191 N HN 0.240 nan 8.380 nan 0.000 0.425 192 K N -0.118 120.289 120.400 0.013 0.000 2.288 192 K HA -0.006 4.317 4.320 0.005 0.000 0.201 192 K C 1.720 178.312 176.600 -0.014 0.000 1.048 192 K CA 0.472 56.756 56.287 -0.005 0.000 0.956 192 K CB 0.092 32.580 32.500 -0.020 0.000 0.746 192 K HN 0.312 nan 8.250 nan 0.000 0.461 193 L N 0.108 121.322 121.223 -0.016 0.000 2.221 193 L HA 0.040 4.383 4.340 0.005 0.000 0.202 193 L C 2.012 178.864 176.870 -0.031 0.000 1.074 193 L CA 0.779 55.603 54.840 -0.027 0.000 0.795 193 L CB 0.148 42.183 42.059 -0.040 0.000 0.960 193 L HN 0.082 nan 8.230 nan 0.000 0.458 194 I N -1.740 118.814 120.570 -0.026 0.000 3.194 194 I HA 0.036 4.209 4.170 0.005 0.000 0.271 194 I C 2.371 178.388 176.117 -0.167 0.000 1.150 194 I CA 0.677 61.895 61.300 -0.136 0.000 1.440 194 I CB 0.022 37.843 38.000 -0.297 0.000 1.276 194 I HN 0.054 nan 8.210 nan 0.000 0.457 195 A N 0.272 123.049 122.820 -0.070 0.000 1.843 195 A HA -0.014 4.309 4.320 0.005 0.000 0.213 195 A C 1.559 179.132 177.584 -0.019 0.000 1.239 195 A CA 1.043 53.057 52.037 -0.038 0.000 0.606 195 A CB -0.501 18.552 19.000 0.089 0.000 0.903 195 A HN 0.330 nan 8.150 nan 0.000 0.455 196 N N 0.438 119.142 118.700 0.006 0.000 2.758 196 N HA 0.277 5.020 4.740 0.005 0.000 0.293 196 N C 0.169 175.674 175.510 -0.007 0.000 1.273 196 N CA 0.193 53.243 53.050 0.001 0.000 1.022 196 N CB 0.148 38.642 38.487 0.012 0.000 1.334 196 N HN 0.475 nan 8.380 nan 0.000 0.519 197 G N 0.215 109.004 108.800 -0.019 0.000 3.008 197 G HA2 0.247 4.210 3.960 0.005 0.000 0.181 197 G HA3 0.247 4.210 3.960 0.005 0.000 0.181 197 G C -0.034 174.854 174.900 -0.020 0.000 1.309 197 G CA -0.329 44.759 45.100 -0.020 0.000 1.009 197 G HN 0.284 nan 8.290 nan 0.000 0.584 198 K N 0.082 120.471 120.400 -0.019 0.000 3.123 198 K HA 0.371 4.694 4.320 0.005 0.000 0.209 198 K C -0.616 175.977 176.600 -0.012 0.000 1.132 198 K CA -0.342 55.936 56.287 -0.014 0.000 0.992 198 K CB 0.132 32.626 32.500 -0.010 0.000 0.773 198 K HN 0.234 nan 8.250 nan 0.000 0.458 199 L N 2.022 123.234 121.223 -0.018 0.000 2.399 199 L HA 0.238 4.581 4.340 0.005 0.000 0.266 199 L C 0.911 177.773 176.870 -0.013 0.000 1.114 199 L CA -0.662 54.173 54.840 -0.010 0.000 0.804 199 L CB 1.509 43.560 42.059 -0.014 0.000 1.146 199 L HN 0.379 nan 8.230 nan 0.000 0.451 200 S N 1.320 117.018 115.700 -0.002 0.000 2.608 200 S HA 0.056 4.528 4.470 0.005 0.000 0.261 200 S C 0.944 175.524 174.600 -0.033 0.000 1.314 200 S CA -0.434 57.758 58.200 -0.014 0.000 0.992 200 S CB 1.107 64.306 63.200 -0.002 0.000 0.935 200 S HN 0.734 nan 8.310 nan 0.000 0.564 201 K N 0.676 121.045 120.400 -0.050 0.000 2.057 201 K HA -0.178 4.145 4.320 0.005 0.000 0.207 201 K C 1.639 178.176 176.600 -0.104 0.000 1.049 201 K CA 1.994 58.239 56.287 -0.071 0.000 0.931 201 K CB -0.490 31.968 32.500 -0.071 0.000 0.714 201 K HN 0.741 nan 8.250 nan 0.000 0.440 202 E N 0.773 120.884 120.200 -0.148 0.000 2.047 202 E HA -0.122 4.231 4.350 0.005 0.000 0.191 202 E C 1.892 178.380 176.600 -0.187 0.000 0.987 202 E CA 1.280 57.495 56.400 -0.309 0.000 0.799 202 E CB -0.295 29.093 29.700 -0.520 0.000 0.752 202 E HN 0.309 nan 8.360 nan 0.000 0.449 203 N N 0.470 119.162 118.700 -0.013 0.000 2.142 203 N HA -0.140 4.603 4.740 0.005 0.000 0.186 203 N C 1.539 177.135 175.510 0.143 0.000 1.023 203 N CA 1.061 54.214 53.050 0.171 0.000 0.852 203 N CB -0.163 38.416 38.487 0.155 0.000 0.998 203 N HN 0.114 nan 8.380 nan 0.000 0.424 204 K N 1.331 121.747 120.400 0.026 0.000 2.026 204 K HA -0.148 4.175 4.320 0.005 0.000 0.208 204 K C 1.956 178.532 176.600 -0.040 0.000 1.048 204 K CA 1.366 57.634 56.287 -0.033 0.000 0.929 204 K CB -0.001 32.458 32.500 -0.069 0.000 0.713 204 K HN 0.045 nan 8.250 nan 0.000 0.439 205 K N -0.155 120.222 120.400 -0.038 0.000 2.057 205 K HA -0.189 4.134 4.320 0.005 0.000 0.207 205 K C 2.053 178.672 176.600 0.031 0.000 1.049 205 K CA 1.518 57.780 56.287 -0.042 0.000 0.931 205 K CB -0.334 32.119 32.500 -0.077 0.000 0.714 205 K HN 0.197 nan 8.250 nan 0.000 0.440 206 F N 1.525 121.436 119.950 -0.065 0.000 2.095 206 F HA -0.208 4.321 4.527 0.005 0.000 0.298 206 F C 1.796 177.615 175.800 0.032 0.000 1.104 206 F CA 1.224 59.241 58.000 0.028 0.000 1.232 206 F CB -0.485 38.613 39.000 0.163 0.000 0.987 206 F HN 0.089 nan 8.300 nan 0.000 0.475 207 L N 0.495 121.607 121.223 -0.185 0.000 2.027 207 L HA -0.134 4.209 4.340 0.005 0.000 0.206 207 L C 2.182 178.941 176.870 -0.184 0.000 1.074 207 L CA 1.805 56.477 54.840 -0.279 0.000 0.745 207 L CB -0.985 41.017 42.059 -0.095 0.000 0.898 207 L HN 0.272 nan 8.230 nan 0.000 0.433 208 L N -0.836 120.315 121.223 -0.121 0.000 2.093 208 L HA -0.189 4.154 4.340 0.005 0.000 0.208 208 L C 2.186 179.024 176.870 -0.055 0.000 1.085 208 L CA 1.093 55.891 54.840 -0.070 0.000 0.755 208 L CB -0.759 41.246 42.059 -0.090 0.000 0.904 208 L HN 0.261 nan 8.230 nan 0.000 0.435 209 D N 0.172 120.523 120.400 -0.081 0.000 2.144 209 D HA -0.154 4.489 4.640 0.005 0.000 0.199 209 D C 2.386 178.639 176.300 -0.078 0.000 0.984 209 D CA 1.111 55.072 54.000 -0.064 0.000 0.834 209 D CB -0.131 40.647 40.800 -0.036 0.000 0.955 209 D HN 0.228 nan 8.370 nan 0.000 0.465 210 L N -0.122 121.010 121.223 -0.152 0.000 2.046 210 L HA -0.141 4.201 4.340 0.005 0.000 0.208 210 L C 2.516 179.335 176.870 -0.084 0.000 1.077 210 L CA 0.924 55.671 54.840 -0.155 0.000 0.747 210 L CB -0.266 41.624 42.059 -0.281 0.000 0.896 210 L HN 0.059 nan 8.230 nan 0.000 0.432 211 M N -1.428 118.141 119.600 -0.051 0.000 2.175 211 M HA -0.186 4.297 4.480 0.005 0.000 0.264 211 M C 2.141 178.460 176.300 0.033 0.000 1.063 211 M CA 1.201 56.511 55.300 0.017 0.000 1.119 211 M CB -0.235 32.421 32.600 0.092 0.000 1.377 211 M HN 0.176 nan 8.290 nan 0.000 0.415 212 L N 0.804 122.043 121.223 0.028 0.000 2.056 212 L HA -0.135 4.207 4.340 0.005 0.000 0.207 212 L C 1.947 178.820 176.870 0.006 0.000 1.078 212 L CA 1.747 56.606 54.840 0.033 0.000 0.749 212 L CB -1.230 40.834 42.059 0.008 0.000 0.901 212 L HN 0.349 nan 8.230 nan 0.000 0.433 213 N N -0.221 118.469 118.700 -0.017 0.000 2.467 213 N HA -0.094 4.649 4.740 0.005 0.000 0.184 213 N C 0.641 176.124 175.510 -0.044 0.000 1.106 213 N CA 0.040 53.074 53.050 -0.026 0.000 0.892 213 N CB -0.293 38.178 38.487 -0.027 0.000 0.969 213 N HN 0.475 nan 8.380 nan 0.000 0.454 214 N N 2.219 120.890 118.700 -0.048 0.000 2.399 214 N HA -0.053 4.690 4.740 0.005 0.000 0.284 214 N C 0.528 176.003 175.510 -0.059 0.000 1.283 214 N CA -0.186 52.822 53.050 -0.071 0.000 0.972 214 N CB 0.412 38.868 38.487 -0.053 0.000 1.328 214 N HN -0.166 nan 8.380 nan 0.000 0.486 215 K N 1.331 121.685 120.400 -0.077 0.000 2.504 215 K HA -0.053 4.270 4.320 0.005 0.000 0.195 215 K C 1.670 178.238 176.600 -0.055 0.000 1.036 215 K CA 0.458 56.712 56.287 -0.056 0.000 0.984 215 K CB -0.081 32.387 32.500 -0.054 0.000 0.788 215 K HN 0.632 nan 8.250 nan 0.000 0.488 216 S N -0.773 114.884 115.700 -0.071 0.000 2.562 216 S HA 0.030 4.503 4.470 0.005 0.000 0.221 216 S C 1.632 176.210 174.600 -0.037 0.000 0.975 216 S CA 0.502 58.670 58.200 -0.054 0.000 0.918 216 S CB 0.058 63.218 63.200 -0.065 0.000 0.772 216 S HN 0.249 nan 8.310 nan 0.000 0.531 217 G N 0.680 109.461 108.800 -0.032 0.000 3.233 217 G HA2 0.174 4.137 3.960 0.005 0.000 0.234 217 G HA3 0.174 4.137 3.960 0.005 0.000 0.234 217 G C 0.464 175.351 174.900 -0.021 0.000 1.137 217 G CA -0.125 44.961 45.100 -0.024 0.000 0.763 217 G HN 0.367 nan 8.290 nan 0.000 0.549 218 D N 0.985 121.373 120.400 -0.020 0.000 2.311 218 D HA -0.107 4.536 4.640 0.005 0.000 0.212 218 D C 2.600 178.889 176.300 -0.018 0.000 0.972 218 D CA 1.644 55.635 54.000 -0.016 0.000 0.887 218 D CB 0.016 40.807 40.800 -0.014 0.000 0.915 218 D HN 0.466 nan 8.370 nan 0.000 0.497 219 T N -2.956 111.585 114.554 -0.022 0.000 3.086 219 T HA 0.239 4.592 4.350 0.005 0.000 0.250 219 T C 1.459 176.138 174.700 -0.036 0.000 1.074 219 T CA -0.085 62.000 62.100 -0.025 0.000 0.988 219 T CB 0.247 69.101 68.868 -0.023 0.000 0.988 219 T HN 0.001 nan 8.240 nan 0.000 0.530 220 L N -0.254 120.946 121.223 -0.037 0.000 2.617 220 L HA 0.511 4.854 4.340 0.005 0.000 0.193 220 L C 2.172 179.013 176.870 -0.048 0.000 1.655 220 L CA -0.710 54.101 54.840 -0.049 0.000 3.079 220 L CB -0.349 41.682 42.059 -0.046 0.000 2.896 220 L HN -0.093 nan 8.230 nan 0.000 0.876 221 I N 0.144 120.686 120.570 -0.047 0.000 2.145 221 I HA -0.349 3.824 4.170 0.005 0.000 0.244 221 I C 2.526 178.627 176.117 -0.027 0.000 1.075 221 I CA 1.628 62.903 61.300 -0.043 0.000 1.332 221 I CB -0.308 37.668 38.000 -0.041 0.000 1.033 221 I HN 0.426 nan 8.210 nan 0.000 0.410 222 K N 0.437 120.829 120.400 -0.014 0.000 2.074 222 K HA -0.285 4.038 4.320 0.005 0.000 0.209 222 K C 1.752 178.343 176.600 -0.016 0.000 1.048 222 K CA 2.197 58.484 56.287 -0.001 0.000 0.926 222 K CB -0.260 32.243 32.500 0.005 0.000 0.713 222 K HN 0.263 nan 8.250 nan 0.000 0.444 223 D N -1.168 119.217 120.400 -0.026 0.000 2.178 223 D HA -0.079 4.564 4.640 0.005 0.000 0.202 223 D C 1.640 177.914 176.300 -0.043 0.000 0.974 223 D CA 1.311 55.293 54.000 -0.030 0.000 0.841 223 D CB 0.004 40.787 40.800 -0.028 0.000 0.953 223 D HN 0.305 nan 8.370 nan 0.000 0.478 224 G N -0.290 108.477 108.800 -0.055 0.000 2.838 224 G HA2 0.117 4.080 3.960 0.005 0.000 0.210 224 G HA3 0.117 4.080 3.960 0.005 0.000 0.210 224 G C 0.635 175.469 174.900 -0.110 0.000 1.153 224 G CA 0.461 45.518 45.100 -0.072 0.000 0.778 224 G HN 0.269 nan 8.290 nan 0.000 0.539 225 V N -1.736 118.106 119.914 -0.121 0.000 2.953 225 V HA 0.540 4.663 4.120 0.005 0.000 0.304 225 V C -2.557 173.359 176.094 -0.297 0.000 1.073 225 V CA -2.532 59.624 62.300 -0.241 0.000 1.064 225 V CB 1.225 32.967 31.823 -0.136 0.000 1.047 225 V HN -0.106 nan 8.190 nan 0.000 0.478 226 P HA 0.168 nan 4.420 nan 0.000 0.271 226 P C 0.626 177.843 177.300 -0.137 0.000 1.220 226 P CA -0.381 62.507 63.100 -0.354 0.000 0.768 226 P CB 0.468 31.875 31.700 -0.488 0.000 0.848 227 K N 3.409 123.783 120.400 -0.044 0.000 2.374 227 K HA -0.213 4.110 4.320 0.005 0.000 0.202 227 K C 0.452 177.098 176.600 0.077 0.000 1.044 227 K CA 1.855 58.153 56.287 0.019 0.000 0.933 227 K CB -0.872 31.633 32.500 0.007 0.000 0.745 227 K HN 0.562 nan 8.250 nan 0.000 0.474 228 D N -1.464 119.016 120.400 0.134 0.000 2.395 228 D HA -0.022 4.621 4.640 0.005 0.000 0.213 228 D C -0.440 176.017 176.300 0.263 0.000 1.110 228 D CA -0.560 53.538 54.000 0.162 0.000 0.835 228 D CB -0.098 40.782 40.800 0.134 0.000 0.965 228 D HN -0.030 nan 8.370 nan 0.000 0.505 229 Y N 1.404 121.725 120.300 0.035 0.000 2.310 229 Y HA 0.379 4.931 4.550 0.005 0.000 0.326 229 Y C 0.537 176.481 175.900 0.073 0.000 1.151 229 Y CA -0.782 57.351 58.100 0.055 0.000 1.195 229 Y CB 1.217 39.699 38.460 0.037 0.000 1.210 229 Y HN -0.312 nan 8.280 nan 0.000 0.483 230 K N 1.608 122.134 120.400 0.210 0.000 2.156 230 K HA 0.622 4.945 4.320 0.005 0.000 0.271 230 K C -1.315 175.450 176.600 0.275 0.000 0.995 230 K CA -0.529 55.878 56.287 0.200 0.000 0.890 230 K CB 1.328 33.898 32.500 0.117 0.000 1.073 230 K HN 0.318 nan 8.250 nan 0.000 0.454 231 V N 1.829 121.862 119.914 0.199 0.000 2.444 231 V HA 0.639 4.762 4.120 0.005 0.000 0.294 231 V C -0.697 175.493 176.094 0.160 0.000 1.022 231 V CA -1.195 61.206 62.300 0.169 0.000 0.850 231 V CB 1.660 33.544 31.823 0.102 0.000 0.992 231 V HN 0.782 nan 8.190 nan 0.000 0.426 232 A N 4.501 127.451 122.820 0.216 0.000 2.394 232 A HA 0.707 5.030 4.320 0.005 0.000 0.333 232 A C -0.236 177.455 177.584 0.178 0.000 1.397 232 A CA -0.496 51.673 52.037 0.221 0.000 0.884 232 A CB 0.087 19.303 19.000 0.360 0.000 1.147 232 A HN 0.868 nan 8.150 nan 0.000 0.505 233 D N 1.261 121.717 120.400 0.094 0.000 2.497 233 D HA 0.672 5.315 4.640 0.005 0.000 0.243 233 D C -0.886 175.444 176.300 0.049 0.000 1.039 233 D CA -0.700 53.329 54.000 0.048 0.000 1.052 233 D CB 1.736 42.542 40.800 0.010 0.000 1.344 233 D HN 0.101 nan 8.370 nan 0.000 0.553 234 K N 0.331 120.756 120.400 0.041 0.000 2.601 234 K HA 0.316 4.639 4.320 0.005 0.000 0.249 234 K C -1.020 175.599 176.600 0.032 0.000 0.966 234 K CA -0.503 55.810 56.287 0.045 0.000 0.827 234 K CB 1.477 34.026 32.500 0.081 0.000 1.178 234 K HN 0.544 nan 8.250 nan 0.000 0.437 235 S N 1.433 117.140 115.700 0.012 0.000 2.693 235 S HA 0.912 5.385 4.470 0.005 0.000 0.276 235 S C 0.222 174.821 174.600 -0.002 0.000 1.192 235 S CA -0.345 57.855 58.200 -0.001 0.000 0.994 235 S CB 1.559 64.749 63.200 -0.017 0.000 1.012 235 S HN 0.718 nan 8.310 nan 0.000 0.550 236 G N -0.520 108.267 108.800 -0.022 0.000 2.718 236 G HA2 0.567 4.530 3.960 0.005 0.000 0.295 236 G HA3 0.567 4.530 3.960 0.005 0.000 0.295 236 G C -1.970 172.892 174.900 -0.063 0.000 1.421 236 G CA -0.682 44.395 45.100 -0.038 0.000 0.902 236 G HN 0.786 nan 8.290 nan 0.000 0.501 237 Q N 0.296 120.049 119.800 -0.078 0.000 2.309 237 Q HA 0.589 4.932 4.340 0.005 0.000 0.254 237 Q C -0.261 175.677 176.000 -0.104 0.000 0.938 237 Q CA -0.671 55.080 55.803 -0.087 0.000 0.789 237 Q CB 1.770 30.455 28.738 -0.088 0.000 1.313 237 Q HN 0.989 nan 8.270 nan 0.000 0.438 238 A N 3.254 126.018 122.820 -0.093 0.000 2.296 238 A HA 0.370 4.693 4.320 0.005 0.000 0.264 238 A C 0.805 178.339 177.584 -0.082 0.000 1.097 238 A CA -0.278 51.706 52.037 -0.087 0.000 0.811 238 A CB 0.281 19.253 19.000 -0.046 0.000 1.072 238 A HN 0.946 nan 8.150 nan 0.000 0.495 239 I N -0.237 120.261 120.570 -0.120 0.000 2.439 239 I HA -0.076 4.097 4.170 0.005 0.000 0.251 239 I C 1.294 177.391 176.117 -0.034 0.000 1.139 239 I CA 1.533 62.756 61.300 -0.128 0.000 1.438 239 I CB -0.354 37.477 38.000 -0.282 0.000 1.085 239 I HN 0.782 nan 8.210 nan 0.000 0.427 240 T N -3.652 110.935 114.554 0.056 0.000 2.932 240 T HA 0.404 4.757 4.350 0.005 0.000 0.289 240 T C -0.168 174.666 174.700 0.224 0.000 1.039 240 T CA -0.516 61.619 62.100 0.058 0.000 1.024 240 T CB 1.421 70.347 68.868 0.096 0.000 1.090 240 T HN 0.196 nan 8.240 nan 0.000 0.496 241 Y N -0.195 120.182 120.300 0.128 0.000 3.589 241 Y HA -0.125 4.430 4.550 0.009 0.000 0.218 241 Y C 1.406 177.379 175.900 0.122 0.000 1.234 241 Y CA 0.687 58.876 58.100 0.149 0.000 1.576 241 Y CB -2.585 36.030 38.460 0.258 0.000 1.487 241 Y HN 1.562 nan 8.280 nan 0.000 0.616 242 A N -1.072 121.831 122.820 0.137 0.000 2.665 242 A HA -0.222 4.100 4.320 0.005 0.000 0.301 242 A C 0.808 178.453 177.584 0.101 0.000 1.509 242 A CA 1.116 53.211 52.037 0.097 0.000 0.789 242 A CB -1.558 17.502 19.000 0.099 0.000 1.024 242 A HN 0.688 nan 8.150 nan 0.000 0.460 243 S N -0.224 115.529 115.700 0.089 0.000 2.437 243 S HA 0.417 4.890 4.470 0.005 0.000 0.304 243 S C 0.344 174.925 174.600 -0.032 0.000 1.167 243 S CA 0.057 58.264 58.200 0.010 0.000 1.106 243 S CB 0.340 63.488 63.200 -0.087 0.000 1.099 243 S HN 0.715 nan 8.310 nan 0.000 0.524 244 R N 3.606 124.095 120.500 -0.019 0.000 2.476 244 R HA 0.476 4.819 4.340 0.005 0.000 0.305 244 R C -1.202 175.077 176.300 -0.035 0.000 0.965 244 R CA -0.402 55.676 56.100 -0.036 0.000 0.867 244 R CB 0.429 30.712 30.300 -0.028 0.000 1.176 244 R HN 0.441 nan 8.270 nan 0.000 0.447 245 N N 1.906 120.584 118.700 -0.036 0.000 2.405 245 N HA 0.403 5.146 4.740 0.005 0.000 0.285 245 N C -1.715 173.797 175.510 0.004 0.000 1.262 245 N CA -0.703 52.359 53.050 0.021 0.000 0.773 245 N CB 2.010 40.525 38.487 0.046 0.000 1.490 245 N HN 0.552 nan 8.380 nan 0.000 0.486 246 D N 0.152 120.554 120.400 0.004 0.000 2.977 246 D HA 0.394 5.037 4.640 0.005 0.000 0.220 246 D C -1.389 174.883 176.300 -0.048 0.000 1.267 246 D CA -0.455 53.532 54.000 -0.022 0.000 0.884 246 D CB 1.555 42.330 40.800 -0.042 0.000 1.667 246 D HN 0.270 nan 8.370 nan 0.000 0.536 247 V N 0.513 120.410 119.914 -0.029 0.000 2.715 247 V HA 1.083 5.206 4.120 0.005 0.000 0.310 247 V C -0.561 175.455 176.094 -0.130 0.000 1.054 247 V CA -0.534 61.721 62.300 -0.074 0.000 0.928 247 V CB 1.135 32.990 31.823 0.053 0.000 1.007 247 V HN 0.804 nan 8.190 nan 0.000 0.437 248 A N 3.022 125.678 122.820 -0.275 0.000 2.610 248 A HA 0.884 5.207 4.320 0.005 0.000 0.291 248 A C -1.651 175.554 177.584 -0.633 0.000 1.086 248 A CA -0.539 51.314 52.037 -0.308 0.000 0.677 248 A CB 1.634 20.560 19.000 -0.123 0.000 1.278 248 A HN 0.869 nan 8.150 nan 0.000 0.414 249 F N 0.963 120.871 119.950 -0.070 0.000 2.375 249 F HA 0.533 5.062 4.527 0.004 0.000 0.361 249 F C 0.035 175.648 175.800 -0.313 0.000 1.117 249 F CA -0.500 57.372 58.000 -0.214 0.000 1.037 249 F CB 1.983 40.928 39.000 -0.090 0.000 1.192 249 F HN 0.259 nan 8.300 nan 0.000 0.452 250 V N 4.396 124.090 119.914 -0.367 0.000 2.417 250 V HA 0.311 4.434 4.120 0.005 0.000 0.291 250 V C -0.955 174.822 176.094 -0.529 0.000 1.024 250 V CA -1.032 61.117 62.300 -0.251 0.000 0.861 250 V CB 1.190 32.961 31.823 -0.086 0.000 0.985 250 V HN 0.447 nan 8.190 nan 0.000 0.436 251 Y N 5.540 125.775 120.300 -0.108 0.000 2.478 251 Y HA 0.440 4.993 4.550 0.004 0.000 0.329 251 Y C -2.383 173.241 175.900 -0.460 0.000 0.967 251 Y CA -3.139 54.839 58.100 -0.204 0.000 1.255 251 Y CB 1.099 39.492 38.460 -0.113 0.000 1.103 251 Y HN 0.478 nan 8.280 nan 0.000 0.497 252 P HA -0.004 nan 4.420 nan 0.000 0.271 252 P C -0.160 176.839 177.300 -0.501 0.000 1.220 252 P CA -0.527 61.776 63.100 -1.328 0.000 0.768 252 P CB 0.681 31.878 31.700 -0.839 0.000 0.848 253 K N 2.816 123.033 120.400 -0.305 0.000 2.504 253 K HA 0.033 4.356 4.320 0.005 0.000 0.278 253 K C 1.215 177.782 176.600 -0.055 0.000 1.025 253 K CA 1.483 57.728 56.287 -0.069 0.000 1.093 253 K CB -0.730 31.793 32.500 0.038 0.000 0.873 253 K HN 0.809 nan 8.250 nan 0.000 0.483 254 G N 2.688 111.466 108.800 -0.036 0.000 2.349 254 G HA2 -0.285 3.678 3.960 0.005 0.000 0.213 254 G HA3 -0.285 3.678 3.960 0.005 0.000 0.213 254 G C 0.011 174.895 174.900 -0.026 0.000 1.044 254 G CA 0.231 45.316 45.100 -0.024 0.000 0.633 254 G HN 0.651 nan 8.290 nan 0.000 0.506 255 Q N 0.892 120.667 119.800 -0.041 0.000 2.230 255 Q HA 0.647 4.990 4.340 0.005 0.000 0.253 255 Q C 1.420 177.448 176.000 0.047 0.000 0.919 255 Q CA 0.308 56.099 55.803 -0.021 0.000 0.908 255 Q CB 1.317 30.016 28.738 -0.065 0.000 1.245 255 Q HN 0.546 nan 8.270 nan 0.000 0.437 256 S N 1.869 117.607 115.700 0.063 0.000 2.506 256 S HA 0.191 4.664 4.470 0.005 0.000 0.219 256 S C 0.157 174.880 174.600 0.206 0.000 1.031 256 S CA -0.314 57.956 58.200 0.117 0.000 0.911 256 S CB 0.353 63.569 63.200 0.028 0.000 0.812 256 S HN 0.591 nan 8.310 nan 0.000 0.497 257 E N 4.101 124.356 120.200 0.091 0.000 2.316 257 E HA 0.323 4.676 4.350 0.005 0.000 0.275 257 E C -2.470 174.103 176.600 -0.045 0.000 1.029 257 E CA -1.959 54.463 56.400 0.037 0.000 0.871 257 E CB 1.103 30.793 29.700 -0.017 0.000 1.022 257 E HN 0.364 nan 8.360 nan 0.000 0.418 258 P HA 0.302 nan 4.420 nan 0.000 0.278 258 P C -0.258 176.840 177.300 -0.337 0.000 1.258 258 P CA -0.392 62.411 63.100 -0.495 0.000 0.811 258 P CB 1.103 32.542 31.700 -0.436 0.000 1.063 259 I N 1.208 121.516 120.570 -0.437 0.000 2.339 259 I HA 0.183 4.356 4.170 0.005 0.000 0.290 259 I C 0.175 176.082 176.117 -0.349 0.000 0.994 259 I CA -1.114 59.918 61.300 -0.447 0.000 1.191 259 I CB 1.676 39.302 38.000 -0.624 0.000 1.343 259 I HN -0.005 nan 8.210 nan 0.000 0.458 260 V N 7.435 127.193 119.914 -0.261 0.000 2.470 260 V HA 0.132 4.255 4.120 0.005 0.000 0.276 260 V C -0.116 175.831 176.094 -0.244 0.000 1.040 260 V CA -0.252 61.879 62.300 -0.281 0.000 1.008 260 V CB 1.165 32.931 31.823 -0.097 0.000 0.990 260 V HN 0.373 nan 8.190 nan 0.000 0.477 261 L N 7.387 128.439 121.223 -0.284 0.000 2.343 261 L HA 0.629 4.972 4.340 0.005 0.000 0.278 261 L C -0.537 176.223 176.870 -0.184 0.000 0.996 261 L CA 0.007 54.735 54.840 -0.187 0.000 0.831 261 L CB 1.786 43.751 42.059 -0.157 0.000 1.232 261 L HN 0.391 nan 8.230 nan 0.000 0.413 262 V N 7.188 127.008 119.914 -0.158 0.000 2.334 262 V HA 0.485 4.608 4.120 0.005 0.000 0.281 262 V C -0.045 175.810 176.094 -0.399 0.000 1.016 262 V CA -0.274 61.848 62.300 -0.296 0.000 0.832 262 V CB 1.369 33.000 31.823 -0.320 0.000 0.999 262 V HN 0.604 nan 8.190 nan 0.000 0.439 263 I N 5.797 126.148 120.570 -0.364 0.000 2.382 263 I HA 0.482 4.655 4.170 0.005 0.000 0.286 263 I C -1.098 174.885 176.117 -0.224 0.000 1.002 263 I CA -0.262 60.863 61.300 -0.292 0.000 1.135 263 I CB 1.407 39.313 38.000 -0.157 0.000 1.288 263 I HN 0.339 nan 8.210 nan 0.000 0.448 264 F N 3.984 123.654 119.950 -0.467 0.000 2.467 264 F HA 0.563 5.094 4.527 0.007 0.000 0.336 264 F C 0.590 175.977 175.800 -0.687 0.000 1.123 264 F CA -1.194 56.406 58.000 -0.666 0.000 0.964 264 F CB 2.045 40.338 39.000 -1.179 0.000 1.136 264 F HN 0.351 nan 8.300 nan 0.000 0.447 265 T N 0.842 115.351 114.554 -0.075 0.000 2.916 265 T HA 0.848 5.201 4.350 0.005 0.000 0.292 265 T C -0.887 173.971 174.700 0.262 0.000 1.055 265 T CA -0.714 61.453 62.100 0.111 0.000 1.009 265 T CB 2.787 71.684 68.868 0.047 0.000 1.118 265 T HN 0.649 nan 8.240 nan 0.000 0.497 266 N N -0.345 118.577 118.700 0.370 0.000 3.046 266 N HA 0.468 5.211 4.740 0.005 0.000 0.243 266 N C -1.850 173.872 175.510 0.354 0.000 1.452 266 N CA -0.977 52.258 53.050 0.307 0.000 0.882 266 N CB 1.311 39.949 38.487 0.251 0.000 1.425 266 N HN 0.785 nan 8.380 nan 0.000 0.517 267 K N -0.929 119.674 120.400 0.338 0.000 2.346 267 K HA 0.433 4.756 4.320 0.005 0.000 0.238 267 K C -0.255 176.576 176.600 0.386 0.000 1.039 267 K CA -0.755 55.734 56.287 0.337 0.000 0.861 267 K CB 1.188 33.822 32.500 0.224 0.000 1.278 267 K HN 0.462 nan 8.250 nan 0.000 0.460 268 D N 0.366 120.961 120.400 0.325 0.000 2.183 268 D HA -0.063 4.580 4.640 0.005 0.000 0.203 268 D C -0.180 176.342 176.300 0.370 0.000 0.969 268 D CA 1.238 55.412 54.000 0.290 0.000 0.842 268 D CB 0.094 41.022 40.800 0.213 0.000 0.957 268 D HN 0.315 nan 8.370 nan 0.000 0.484 269 N N 0.916 119.791 118.700 0.291 0.000 2.443 269 N HA 0.054 4.797 4.740 0.005 0.000 0.295 269 N C 0.968 176.382 175.510 -0.160 0.000 1.076 269 N CA -0.298 52.840 53.050 0.147 0.000 0.919 269 N CB 2.471 40.989 38.487 0.052 0.000 1.176 269 N HN -0.080 nan 8.380 nan 0.000 0.487 270 K N 0.993 121.016 120.400 -0.628 0.000 2.059 270 K HA -0.168 4.155 4.320 0.005 0.000 0.212 270 K C 1.178 177.477 176.600 -0.501 0.000 1.050 270 K CA 1.820 57.423 56.287 -1.139 0.000 0.927 270 K CB 0.024 32.122 32.500 -0.670 0.000 0.714 270 K HN 0.616 nan 8.250 nan 0.000 0.447 271 S N 0.144 115.700 115.700 -0.240 0.000 2.597 271 S HA 0.083 4.556 4.470 0.005 0.000 0.224 271 S C -0.301 174.263 174.600 -0.061 0.000 0.955 271 S CA -0.607 57.521 58.200 -0.121 0.000 0.933 271 S CB 0.022 63.178 63.200 -0.073 0.000 0.788 271 S HN 0.131 nan 8.310 nan 0.000 0.488 272 D N 3.402 123.775 120.400 -0.045 0.000 2.472 272 D HA 0.132 4.774 4.640 0.005 0.000 0.237 272 D C 0.046 176.358 176.300 0.019 0.000 1.141 272 D CA 0.645 54.654 54.000 0.015 0.000 0.875 272 D CB 0.560 41.401 40.800 0.069 0.000 1.192 272 D HN 0.244 nan 8.370 nan 0.000 0.450 273 K N 3.729 124.145 120.400 0.027 0.000 2.211 273 K HA 0.342 4.665 4.320 0.005 0.000 0.275 273 K C -2.144 174.479 176.600 0.038 0.000 1.024 273 K CA -1.555 54.746 56.287 0.023 0.000 0.887 273 K CB 1.508 34.020 32.500 0.019 0.000 1.084 273 K HN 0.301 nan 8.250 nan 0.000 0.463 274 P HA 0.082 nan 4.420 nan 0.000 0.274 274 P C -0.656 176.656 177.300 0.020 0.000 1.256 274 P CA -0.457 62.658 63.100 0.027 0.000 0.795 274 P CB 0.603 32.306 31.700 0.006 0.000 1.038 275 N N 0.830 119.531 118.700 0.003 0.000 2.524 275 N HA 0.093 4.836 4.740 0.005 0.000 0.261 275 N C 0.171 175.621 175.510 -0.100 0.000 0.998 275 N CA -0.222 52.829 53.050 0.001 0.000 0.915 275 N CB 0.473 39.028 38.487 0.114 0.000 1.187 275 N HN 0.085 nan 8.380 nan 0.000 0.507 276 D N 1.906 122.266 120.400 -0.066 0.000 2.221 276 D HA -0.142 4.501 4.640 0.005 0.000 0.204 276 D C 1.298 177.518 176.300 -0.134 0.000 0.982 276 D CA 1.167 55.114 54.000 -0.089 0.000 0.857 276 D CB 0.418 41.188 40.800 -0.051 0.000 0.934 276 D HN 0.472 nan 8.370 nan 0.000 0.475 277 K N 0.351 120.684 120.400 -0.113 0.000 2.211 277 K HA -0.109 4.214 4.320 0.005 0.000 0.204 277 K C 1.823 178.225 176.600 -0.330 0.000 1.047 277 K CA 0.273 56.499 56.287 -0.100 0.000 0.935 277 K CB -0.419 32.128 32.500 0.078 0.000 0.728 277 K HN 0.089 nan 8.250 nan 0.000 0.452 278 L N 0.412 121.172 121.223 -0.772 0.000 1.990 278 L HA -0.167 4.176 4.340 0.005 0.000 0.213 278 L C 1.703 178.337 176.870 -0.394 0.000 1.072 278 L CA 1.795 56.008 54.840 -1.045 0.000 0.755 278 L CB -0.520 40.969 42.059 -0.950 0.000 0.889 278 L HN 0.149 nan 8.230 nan 0.000 0.432 279 I N -0.662 119.751 120.570 -0.262 0.000 2.286 279 I HA -0.251 3.922 4.170 0.005 0.000 0.248 279 I C 2.792 178.833 176.117 -0.126 0.000 1.115 279 I CA 1.661 62.867 61.300 -0.157 0.000 1.392 279 I CB -0.912 37.018 38.000 -0.117 0.000 1.065 279 I HN 0.398 nan 8.210 nan 0.000 0.418 280 S N 0.069 115.698 115.700 -0.120 0.000 2.368 280 S HA -0.212 4.261 4.470 0.005 0.000 0.225 280 S C 2.017 176.572 174.600 -0.075 0.000 1.030 280 S CA 1.570 59.721 58.200 -0.082 0.000 0.999 280 S CB -0.233 62.930 63.200 -0.062 0.000 0.844 280 S HN 0.494 nan 8.310 nan 0.000 0.459 281 E N -0.197 119.956 120.200 -0.078 0.000 2.107 281 E HA -0.070 4.283 4.350 0.005 0.000 0.191 281 E C 2.161 178.722 176.600 -0.064 0.000 0.982 281 E CA 1.464 57.839 56.400 -0.042 0.000 0.809 281 E CB -0.336 29.382 29.700 0.030 0.000 0.756 281 E HN 0.522 nan 8.360 nan 0.000 0.459 282 T N 1.191 115.690 114.554 -0.091 0.000 2.746 282 T HA -0.154 4.199 4.350 0.005 0.000 0.267 282 T C 2.014 176.662 174.700 -0.086 0.000 1.039 282 T CA 1.267 63.309 62.100 -0.097 0.000 1.142 282 T CB -0.176 68.631 68.868 -0.102 0.000 0.866 282 T HN 0.227 nan 8.240 nan 0.000 0.444 283 A N 1.625 124.398 122.820 -0.079 0.000 1.902 283 A HA -0.100 4.223 4.320 0.005 0.000 0.217 283 A C 2.188 179.735 177.584 -0.062 0.000 1.181 283 A CA 2.098 54.097 52.037 -0.063 0.000 0.623 283 A CB -0.569 18.394 19.000 -0.063 0.000 0.818 283 A HN 0.479 nan 8.150 nan 0.000 0.443 284 K N -0.045 120.309 120.400 -0.076 0.000 2.044 284 K HA -0.168 4.155 4.320 0.005 0.000 0.210 284 K C 2.324 178.877 176.600 -0.078 0.000 1.049 284 K CA 1.989 58.224 56.287 -0.086 0.000 0.927 284 K CB -0.396 32.059 32.500 -0.075 0.000 0.713 284 K HN 0.377 nan 8.250 nan 0.000 0.443 285 S N -0.570 115.083 115.700 -0.077 0.000 2.356 285 S HA -0.102 4.370 4.470 0.005 0.000 0.223 285 S C 1.893 176.437 174.600 -0.093 0.000 1.032 285 S CA 1.421 59.568 58.200 -0.090 0.000 1.005 285 S CB -0.321 62.814 63.200 -0.108 0.000 0.867 285 S HN 0.215 nan 8.310 nan 0.000 0.449 286 V N 2.428 122.296 119.914 -0.077 0.000 2.427 286 V HA -0.126 3.997 4.120 0.005 0.000 0.248 286 V C 2.512 178.615 176.094 0.015 0.000 1.051 286 V CA 1.562 63.829 62.300 -0.055 0.000 1.048 286 V CB -0.589 31.227 31.823 -0.013 0.000 0.666 286 V HN 0.495 nan 8.190 nan 0.000 0.456 287 M N -0.335 119.300 119.600 0.058 0.000 2.358 287 M HA -0.119 4.364 4.480 0.005 0.000 0.264 287 M C 1.969 178.335 176.300 0.110 0.000 1.064 287 M CA 1.328 56.729 55.300 0.168 0.000 1.093 287 M CB -1.196 31.456 32.600 0.087 0.000 1.401 287 M HN 0.338 nan 8.290 nan 0.000 0.440 288 K N -0.049 120.344 120.400 -0.013 0.000 2.283 288 K HA -0.112 4.211 4.320 0.005 0.000 0.202 288 K C 1.516 178.055 176.600 -0.101 0.000 1.048 288 K CA 0.573 56.836 56.287 -0.040 0.000 0.948 288 K CB 0.004 32.464 32.500 -0.067 0.000 0.742 288 K HN 0.251 nan 8.250 nan 0.000 0.458 289 E N -0.068 119.997 120.200 -0.225 0.000 2.478 289 E HA -0.002 4.351 4.350 0.005 0.000 0.198 289 E C 0.048 176.280 176.600 -0.613 0.000 1.046 289 E CA 0.697 56.825 56.400 -0.454 0.000 0.870 289 E CB 0.078 29.374 29.700 -0.672 0.000 0.818 289 E HN 0.106 nan 8.360 nan 0.000 0.527 290 F N 0.000 119.945 119.950 -0.009 0.000 2.286 290 F HA 0.000 4.530 4.527 0.005 0.000 0.279 290 F CA 0.000 58.000 58.000 0.000 0.000 1.383 290 F CB 0.000 39.000 39.000 0.000 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574