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 1ghi_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 0.000 176.547 176.600 -0.089 0.000 0.988 31 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 31 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 32 E N 0.458 120.601 120.200 -0.096 0.000 2.195 32 E HA 0.390 4.763 4.350 0.038 0.000 0.271 32 E C -0.294 176.181 176.600 -0.208 0.000 0.923 32 E CA -0.491 55.824 56.400 -0.141 0.000 0.790 32 E CB 1.411 31.059 29.700 -0.086 0.000 1.155 32 E HN 0.490 nan 8.360 nan 0.000 0.402 33 L N 2.980 123.950 121.223 -0.421 0.000 2.209 33 L HA 0.094 4.457 4.340 0.038 0.000 0.207 33 L C 1.428 178.082 176.870 -0.361 0.000 1.094 33 L CA 0.912 55.407 54.840 -0.575 0.000 0.790 33 L CB -0.784 40.530 42.059 -1.242 0.000 0.932 33 L HN 0.559 nan 8.230 nan 0.000 0.447 34 N N -0.000 118.557 118.700 -0.238 0.000 2.120 34 N HA -0.197 4.565 4.740 0.038 0.000 0.188 34 N C 1.361 176.902 175.510 0.051 0.000 1.024 34 N CA 1.343 54.458 53.050 0.108 0.000 0.852 34 N CB -0.057 38.518 38.487 0.146 0.000 1.003 34 N HN 0.310 nan 8.380 nan 0.000 0.424 35 D N 0.980 121.375 120.400 -0.009 0.000 2.117 35 D HA -0.034 4.628 4.640 0.038 0.000 0.197 35 D C 2.143 178.462 176.300 0.031 0.000 0.987 35 D CA 0.436 54.438 54.000 0.004 0.000 0.829 35 D CB -0.135 40.654 40.800 -0.017 0.000 0.961 35 D HN 0.203 nan 8.370 nan 0.000 0.460 36 L N 0.682 121.923 121.223 0.031 0.000 2.201 36 L HA -0.099 4.263 4.340 0.038 0.000 0.212 36 L C 2.301 179.290 176.870 0.197 0.000 1.105 36 L CA 0.805 55.726 54.840 0.135 0.000 0.775 36 L CB -0.172 41.923 42.059 0.060 0.000 0.913 36 L HN 0.029 nan 8.230 nan 0.000 0.440 37 E N 0.380 120.658 120.200 0.130 0.000 2.051 37 E HA -0.273 4.099 4.350 0.038 0.000 0.192 37 E C 2.130 178.785 176.600 0.091 0.000 0.991 37 E CA 1.400 57.882 56.400 0.136 0.000 0.799 37 E CB -0.051 29.753 29.700 0.174 0.000 0.748 37 E HN 0.431 nan 8.360 nan 0.000 0.449 38 K N 1.836 122.276 120.400 0.066 0.000 2.097 38 K HA -0.183 4.160 4.320 0.038 0.000 0.205 38 K C 2.123 178.719 176.600 -0.007 0.000 1.050 38 K CA 1.485 57.787 56.287 0.025 0.000 0.938 38 K CB -0.070 32.442 32.500 0.019 0.000 0.718 38 K HN -0.108 nan 8.250 nan 0.000 0.442 39 K N -0.524 119.868 120.400 -0.013 0.000 2.097 39 K HA -0.157 4.186 4.320 0.038 0.000 0.205 39 K C 1.135 177.542 176.600 -0.322 0.000 1.050 39 K CA 1.372 57.568 56.287 -0.152 0.000 0.938 39 K CB -0.052 32.352 32.500 -0.160 0.000 0.718 39 K HN 0.255 nan 8.250 nan 0.000 0.442 40 Y N 0.167 120.462 120.300 -0.009 0.000 2.481 40 Y HA 0.157 4.729 4.550 0.037 0.000 0.258 40 Y C 0.225 176.119 175.900 -0.010 0.000 1.103 40 Y CA 0.218 58.315 58.100 -0.005 0.000 1.287 40 Y CB 0.353 38.813 38.460 0.000 0.000 1.108 40 Y HN 0.199 nan 8.280 nan 0.000 0.529 41 N N 0.354 119.104 118.700 0.083 0.000 2.727 41 N HA -0.172 4.591 4.740 0.038 0.000 0.251 41 N C -0.800 174.714 175.510 0.007 0.000 1.040 41 N CA 0.262 53.323 53.050 0.020 0.000 0.712 41 N CB -0.901 37.594 38.487 0.014 0.000 0.912 41 N HN 0.315 nan 8.380 nan 0.000 0.545 42 A N 0.913 123.732 122.820 -0.001 0.000 2.532 42 A HA 0.696 5.039 4.320 0.038 0.000 0.290 42 A C -1.145 176.363 177.584 -0.127 0.000 1.143 42 A CA -0.602 51.428 52.037 -0.012 0.000 0.728 42 A CB 1.210 20.276 19.000 0.109 0.000 1.317 42 A HN 0.473 nan 8.150 nan 0.000 0.414 43 H N 0.161 119.364 119.070 0.221 0.000 2.457 43 H HA 0.581 5.160 4.556 0.037 0.000 0.335 43 H C -0.940 174.591 175.328 0.338 0.000 1.115 43 H CA -0.030 56.185 56.048 0.279 0.000 1.219 43 H CB 1.374 31.301 29.762 0.275 0.000 1.471 43 H HN 0.460 nan 8.280 nan 0.000 0.491 44 I N 1.276 122.117 120.570 0.451 0.000 2.569 44 I HA 0.402 4.594 4.170 0.038 0.000 0.296 44 I C 0.393 176.687 176.117 0.295 0.000 1.028 44 I CA -0.811 60.680 61.300 0.318 0.000 1.082 44 I CB 2.424 40.636 38.000 0.353 0.000 1.264 44 I HN 0.564 nan 8.210 nan 0.000 0.429 45 G N 4.808 113.571 108.800 -0.061 0.000 2.666 45 G HA2 0.665 4.648 3.960 0.038 0.000 0.303 45 G HA3 0.665 4.648 3.960 0.038 0.000 0.303 45 G C -1.434 173.402 174.900 -0.107 0.000 1.412 45 G CA -0.345 44.696 45.100 -0.098 0.000 0.979 45 G HN 0.330 nan 8.290 nan 0.000 0.507 46 V N 2.107 122.050 119.914 0.048 0.000 2.841 46 V HA 0.635 4.778 4.120 0.038 0.000 0.310 46 V C -1.503 174.649 176.094 0.098 0.000 1.090 46 V CA -0.849 61.464 62.300 0.022 0.000 0.930 46 V CB 2.025 33.897 31.823 0.082 0.000 1.014 46 V HN 0.807 nan 8.190 nan 0.000 0.425 47 Y N 3.018 123.258 120.300 -0.101 0.000 2.433 47 Y HA 0.797 5.370 4.550 0.038 0.000 0.337 47 Y C -0.495 175.367 175.900 -0.062 0.000 1.026 47 Y CA -0.408 57.657 58.100 -0.058 0.000 1.037 47 Y CB 1.863 40.272 38.460 -0.085 0.000 1.245 47 Y HN 0.846 nan 8.280 nan 0.000 0.443 48 A N 5.981 128.399 122.820 -0.670 0.000 2.398 48 A HA 0.743 5.086 4.320 0.038 0.000 0.301 48 A C -2.556 174.670 177.584 -0.595 0.000 1.041 48 A CA -0.604 51.161 52.037 -0.454 0.000 0.711 48 A CB 1.542 20.502 19.000 -0.068 0.000 1.240 48 A HN 0.872 nan 8.150 nan 0.000 0.420 49 L N 1.884 122.812 121.223 -0.491 0.000 2.439 49 L HA 0.630 4.993 4.340 0.038 0.000 0.270 49 L C -1.199 175.476 176.870 -0.324 0.000 0.972 49 L CA -0.220 54.427 54.840 -0.322 0.000 0.836 49 L CB 1.943 43.910 42.059 -0.153 0.000 1.255 49 L HN 0.662 nan 8.230 nan 0.000 0.404 50 D N 2.325 122.543 120.400 -0.303 0.000 2.336 50 D HA 0.175 4.837 4.640 0.038 0.000 0.249 50 D C 1.175 177.400 176.300 -0.125 0.000 1.213 50 D CA 0.456 54.268 54.000 -0.313 0.000 0.870 50 D CB 1.473 42.151 40.800 -0.203 0.000 1.076 50 D HN 0.723 nan 8.370 nan 0.000 0.483 51 T N 1.120 115.608 114.554 -0.110 0.000 3.072 51 T HA -0.120 4.253 4.350 0.038 0.000 0.266 51 T C 1.602 176.287 174.700 -0.026 0.000 1.127 51 T CA 0.757 62.833 62.100 -0.041 0.000 1.107 51 T CB 0.004 68.862 68.868 -0.017 0.000 0.910 51 T HN 0.409 nan 8.240 nan 0.000 0.513 52 K N 1.612 121.991 120.400 -0.036 0.000 2.031 52 K HA -0.064 4.279 4.320 0.038 0.000 0.205 52 K C 2.510 179.111 176.600 0.002 0.000 1.049 52 K CA 1.529 57.808 56.287 -0.015 0.000 0.939 52 K CB -0.106 32.383 32.500 -0.018 0.000 0.717 52 K HN 0.511 nan 8.250 nan 0.000 0.438 53 S N -1.621 114.086 115.700 0.011 0.000 2.483 53 S HA 0.181 4.674 4.470 0.038 0.000 0.221 53 S C 1.292 175.911 174.600 0.031 0.000 1.030 53 S CA 0.387 58.603 58.200 0.028 0.000 0.925 53 S CB 0.612 63.842 63.200 0.050 0.000 0.795 53 S HN 0.517 nan 8.310 nan 0.000 0.511 54 G N 1.556 110.373 108.800 0.028 0.000 2.132 54 G HA2 -0.266 3.716 3.960 0.038 0.000 0.234 54 G HA3 -0.266 3.716 3.960 0.038 0.000 0.234 54 G C -0.139 174.792 174.900 0.052 0.000 0.989 54 G CA 0.232 45.352 45.100 0.035 0.000 0.676 54 G HN 0.718 nan 8.290 nan 0.000 0.522 55 K N 0.893 121.342 120.400 0.083 0.000 2.312 55 K HA 0.420 4.763 4.320 0.038 0.000 0.287 55 K C 0.138 176.829 176.600 0.151 0.000 1.062 55 K CA -0.193 56.166 56.287 0.120 0.000 0.934 55 K CB 0.324 32.928 32.500 0.174 0.000 1.027 55 K HN 0.451 nan 8.250 nan 0.000 0.478 56 E N 2.323 122.559 120.200 0.060 0.000 2.202 56 E HA 0.323 4.696 4.350 0.038 0.000 0.272 56 E C -0.776 175.811 176.600 -0.022 0.000 0.951 56 E CA -0.970 55.410 56.400 -0.033 0.000 0.813 56 E CB 2.212 31.897 29.700 -0.025 0.000 1.151 56 E HN 0.244 nan 8.360 nan 0.000 0.398 60 F N 3.594 123.579 119.950 0.058 0.000 2.730 60 F HA 0.340 4.889 4.527 0.037 0.000 0.335 60 F C -0.338 175.517 175.800 0.091 0.000 1.212 60 F CA -0.579 57.456 58.000 0.059 0.000 1.016 60 F CB 0.936 39.958 39.000 0.036 0.000 1.290 60 F HN 0.647 nan 8.300 nan 0.000 0.495 61 N N 2.464 120.996 118.700 -0.279 0.000 2.725 61 N HA -0.240 4.523 4.740 0.038 0.000 0.249 61 N C 1.204 176.752 175.510 0.063 0.000 1.103 61 N CA 1.275 54.235 53.050 -0.149 0.000 0.707 61 N CB -1.161 37.225 38.487 -0.169 0.000 1.043 61 N HN 0.665 nan 8.380 nan 0.000 0.553 62 S N -1.450 114.296 115.700 0.076 0.000 2.537 62 S HA -0.072 4.421 4.470 0.038 0.000 0.240 62 S C 0.668 175.320 174.600 0.086 0.000 0.981 62 S CA 0.655 58.920 58.200 0.108 0.000 0.948 62 S CB 0.346 63.644 63.200 0.164 0.000 0.759 62 S HN 0.220 nan 8.310 nan 0.000 0.531 63 D N 0.783 121.228 120.400 0.076 0.000 2.571 63 D HA 0.204 4.867 4.640 0.038 0.000 0.239 63 D C -0.145 176.194 176.300 0.064 0.000 1.267 63 D CA -0.066 53.970 54.000 0.060 0.000 0.823 63 D CB 0.497 41.315 40.800 0.030 0.000 1.056 63 D HN 0.550 nan 8.370 nan 0.000 0.494 64 K N 1.059 121.528 120.400 0.116 0.000 2.138 64 K HA 0.378 4.721 4.320 0.038 0.000 0.263 64 K C -0.195 176.468 176.600 0.106 0.000 0.965 64 K CA -0.628 55.685 56.287 0.043 0.000 0.868 64 K CB 1.754 34.260 32.500 0.010 0.000 1.083 64 K HN -0.248 nan 8.250 nan 0.000 0.443 65 R N 2.974 123.437 120.500 -0.061 0.000 2.308 65 R HA 0.299 4.661 4.340 0.038 0.000 0.305 65 R C -0.942 175.208 176.300 -0.249 0.000 1.053 65 R CA -0.251 55.844 56.100 -0.009 0.000 0.957 65 R CB 0.492 30.777 30.300 -0.024 0.000 1.022 65 R HN 0.412 nan 8.270 nan 0.000 0.461 66 F N 0.195 120.078 119.950 -0.112 0.000 2.576 66 F HA 0.408 4.957 4.527 0.036 0.000 0.313 66 F C 0.226 175.640 175.800 -0.642 0.000 1.078 66 F CA -1.104 56.666 58.000 -0.383 0.000 0.921 66 F CB 1.636 40.443 39.000 -0.320 0.000 1.232 66 F HN 0.493 nan 8.300 nan 0.000 0.459 67 A N 1.955 124.299 122.820 -0.792 0.000 2.491 67 A HA 0.185 4.527 4.320 0.038 0.000 0.261 67 A C 0.392 177.536 177.584 -0.732 0.000 1.101 67 A CA -0.179 51.415 52.037 -0.738 0.000 0.772 67 A CB -0.676 17.885 19.000 -0.731 0.000 1.043 67 A HN 0.930 nan 8.150 nan 0.000 0.501 68 Y N 2.263 122.243 120.300 -0.533 0.000 2.395 68 Y HA 0.307 4.879 4.550 0.037 0.000 0.293 68 Y C 1.323 176.984 175.900 -0.400 0.000 1.123 68 Y CA 0.341 58.010 58.100 -0.718 0.000 1.227 68 Y CB -0.745 37.386 38.460 -0.548 0.000 1.012 68 Y HN 1.210 nan 8.280 nan 0.000 0.552 69 A N 0.827 123.604 122.820 -0.071 0.000 5.584 69 A HA -0.386 3.957 4.320 0.038 0.000 0.303 69 A C 1.665 179.346 177.584 0.162 0.000 1.923 69 A CA 1.874 53.921 52.037 0.015 0.000 0.717 69 A CB -2.164 16.781 19.000 -0.091 0.000 1.281 69 A HN 0.554 nan 8.150 nan 0.000 0.379 70 S N 0.511 116.258 115.700 0.078 0.000 2.584 70 S HA -0.019 4.474 4.470 0.038 0.000 0.240 70 S C 1.793 176.464 174.600 0.118 0.000 0.975 70 S CA 1.954 60.214 58.200 0.100 0.000 0.949 70 S CB -0.877 62.364 63.200 0.068 0.000 0.761 70 S HN 1.497 nan 8.310 nan 0.000 0.536 71 T N -0.313 114.316 114.554 0.124 0.000 3.023 71 T HA -0.051 4.321 4.350 0.038 0.000 0.266 71 T C 1.898 176.777 174.700 0.299 0.000 1.093 71 T CA 1.038 63.240 62.100 0.170 0.000 1.129 71 T CB -0.464 68.466 68.868 0.103 0.000 0.899 71 T HN 0.463 nan 8.240 nan 0.000 0.491 72 S N 1.519 117.373 115.700 0.257 0.000 2.469 72 S HA -0.032 4.461 4.470 0.038 0.000 0.238 72 S C 1.863 176.509 174.600 0.078 0.000 0.998 72 S CA 0.505 58.773 58.200 0.114 0.000 0.957 72 S CB -0.509 62.663 63.200 -0.047 0.000 0.764 72 S HN 0.558 nan 8.310 nan 0.000 0.514 73 K N 1.297 121.762 120.400 0.108 0.000 2.147 73 K HA 0.099 4.441 4.320 0.038 0.000 0.205 73 K C 2.360 178.996 176.600 0.059 0.000 1.049 73 K CA 1.126 57.461 56.287 0.080 0.000 0.936 73 K CB -0.422 32.131 32.500 0.088 0.000 0.722 73 K HN 0.538 nan 8.250 nan 0.000 0.446 74 A N 0.827 123.693 122.820 0.076 0.000 2.014 74 A HA -0.052 4.291 4.320 0.038 0.000 0.218 74 A C 1.991 179.583 177.584 0.013 0.000 1.163 74 A CA 0.933 53.006 52.037 0.061 0.000 0.652 74 A CB -0.312 18.751 19.000 0.106 0.000 0.808 74 A HN 0.147 nan 8.150 nan 0.000 0.449 75 I N -0.062 120.483 120.570 -0.042 0.000 2.233 75 I HA -0.199 3.994 4.170 0.038 0.000 0.243 75 I C 2.054 178.130 176.117 -0.067 0.000 1.093 75 I CA 0.850 62.077 61.300 -0.122 0.000 1.380 75 I CB -0.362 37.470 38.000 -0.280 0.000 1.067 75 I HN 0.284 nan 8.210 nan 0.000 0.413 76 N N 0.706 119.383 118.700 -0.038 0.000 2.069 76 N HA -0.156 4.607 4.740 0.038 0.000 0.191 76 N C 1.997 177.513 175.510 0.011 0.000 1.031 76 N CA 1.592 54.637 53.050 -0.009 0.000 0.852 76 N CB -0.490 38.006 38.487 0.016 0.000 1.018 76 N HN 0.180 nan 8.380 nan 0.000 0.423 77 S N 0.778 116.490 115.700 0.020 0.000 2.383 77 S HA -0.057 4.436 4.470 0.038 0.000 0.229 77 S C 2.048 176.668 174.600 0.033 0.000 1.030 77 S CA 1.124 59.343 58.200 0.032 0.000 1.002 77 S CB -0.253 62.961 63.200 0.024 0.000 0.829 77 S HN 0.524 nan 8.310 nan 0.000 0.467 78 A N 1.074 123.903 122.820 0.016 0.000 1.968 78 A HA 0.067 4.410 4.320 0.038 0.000 0.217 78 A C 2.019 179.610 177.584 0.012 0.000 1.169 78 A CA 0.842 52.889 52.037 0.015 0.000 0.638 78 A CB -0.551 18.450 19.000 0.002 0.000 0.812 78 A HN 0.486 nan 8.150 nan 0.000 0.446 79 I N -0.830 119.740 120.570 -0.000 0.000 2.315 79 I HA -0.207 3.986 4.170 0.038 0.000 0.248 79 I C 2.399 178.526 176.117 0.016 0.000 1.117 79 I CA 1.013 62.312 61.300 -0.001 0.000 1.404 79 I CB -0.171 37.820 38.000 -0.014 0.000 1.071 79 I HN 0.394 nan 8.210 nan 0.000 0.419 80 L N 0.783 122.022 121.223 0.028 0.000 2.056 80 L HA -0.140 4.223 4.340 0.038 0.000 0.207 80 L C 2.192 179.092 176.870 0.049 0.000 1.078 80 L CA 1.783 56.647 54.840 0.039 0.000 0.749 80 L CB -0.428 41.660 42.059 0.048 0.000 0.901 80 L HN 0.127 nan 8.230 nan 0.000 0.433 81 L N -0.664 120.599 121.223 0.066 0.000 2.450 81 L HA -0.160 4.203 4.340 0.038 0.000 0.224 81 L C 2.159 179.067 176.870 0.063 0.000 1.149 81 L CA 0.870 55.764 54.840 0.089 0.000 0.816 81 L CB -0.554 41.576 42.059 0.117 0.000 0.932 81 L HN 0.429 nan 8.230 nan 0.000 0.449 82 E N -0.053 120.171 120.200 0.040 0.000 2.371 82 E HA -0.149 4.223 4.350 0.038 0.000 0.194 82 E C 1.638 178.253 176.600 0.025 0.000 1.012 82 E CA 0.543 56.959 56.400 0.027 0.000 0.860 82 E CB 0.259 29.967 29.700 0.014 0.000 0.811 82 E HN 0.648 nan 8.360 nan 0.000 0.502 83 Q N -0.575 119.241 119.800 0.028 0.000 2.189 83 Q HA 0.200 4.563 4.340 0.038 0.000 0.223 83 Q C 0.532 176.545 176.000 0.023 0.000 0.828 83 Q CA 0.013 55.829 55.803 0.022 0.000 0.967 83 Q CB 1.028 29.777 28.738 0.018 0.000 1.139 83 Q HN -0.082 nan 8.270 nan 0.000 0.497 88 Y N 1.966 122.245 120.300 -0.035 0.000 2.165 88 Y HA -0.272 4.301 4.550 0.038 0.000 0.286 88 Y C 1.923 177.768 175.900 -0.092 0.000 1.155 88 Y CA 2.433 60.488 58.100 -0.075 0.000 1.164 88 Y CB 0.160 38.577 38.460 -0.071 0.000 0.978 88 Y HN 0.437 nan 8.280 nan 0.000 0.513 89 N N 0.270 118.958 118.700 -0.019 0.000 2.453 89 N HA -0.159 4.604 4.740 0.038 0.000 0.183 89 N C 0.866 176.292 175.510 -0.139 0.000 1.041 89 N CA 1.331 54.325 53.050 -0.093 0.000 0.900 89 N CB -0.399 38.089 38.487 0.002 0.000 0.961 89 N HN 0.442 nan 8.380 nan 0.000 0.443 90 K N 0.245 120.571 120.400 -0.123 0.000 2.374 90 K HA 0.278 4.621 4.320 0.038 0.000 0.196 90 K C 1.576 178.095 176.600 -0.135 0.000 1.023 90 K CA -0.211 56.016 56.287 -0.100 0.000 1.103 90 K CB 0.328 32.798 32.500 -0.051 0.000 0.848 90 K HN 0.089 nan 8.250 nan 0.000 0.528 91 L N 1.990 123.073 121.223 -0.234 0.000 2.353 91 L HA -0.190 4.172 4.340 0.038 0.000 0.220 91 L C 1.598 178.353 176.870 -0.192 0.000 1.133 91 L CA 0.813 55.509 54.840 -0.240 0.000 0.798 91 L CB -0.574 41.230 42.059 -0.424 0.000 0.922 91 L HN 0.355 nan 8.230 nan 0.000 0.445 92 N N 0.691 119.281 118.700 -0.183 0.000 2.453 92 N HA -0.187 4.576 4.740 0.038 0.000 0.183 92 N C 0.809 176.276 175.510 -0.072 0.000 1.041 92 N CA 0.423 53.400 53.050 -0.122 0.000 0.900 92 N CB -0.310 38.111 38.487 -0.109 0.000 0.961 92 N HN 0.276 nan 8.380 nan 0.000 0.443 93 K N 1.043 121.403 120.400 -0.066 0.000 2.561 93 K HA -0.060 4.283 4.320 0.038 0.000 0.280 93 K C -0.582 176.004 176.600 -0.023 0.000 0.975 93 K CA 0.382 56.647 56.287 -0.037 0.000 1.024 93 K CB 0.438 32.919 32.500 -0.032 0.000 0.883 93 K HN 0.096 nan 8.250 nan 0.000 0.496 94 K N 2.255 122.653 120.400 -0.005 0.000 2.208 94 K HA 0.414 4.756 4.320 0.038 0.000 0.247 94 K C -0.977 175.637 176.600 0.023 0.000 0.953 94 K CA -1.053 55.241 56.287 0.011 0.000 0.837 94 K CB 1.992 34.510 32.500 0.029 0.000 1.131 94 K HN 0.495 nan 8.250 nan 0.000 0.431 95 V N -1.329 118.601 119.914 0.026 0.000 2.876 95 V HA 0.424 4.567 4.120 0.038 0.000 0.312 95 V C -0.936 175.199 176.094 0.068 0.000 1.085 95 V CA -1.017 61.307 62.300 0.040 0.000 0.945 95 V CB 1.539 33.366 31.823 0.008 0.000 1.017 95 V HN 0.802 nan 8.190 nan 0.000 0.428 96 H N 3.705 122.780 119.070 0.008 0.000 2.548 96 H HA 0.682 5.262 4.556 0.040 0.000 0.331 96 H C -0.734 174.604 175.328 0.016 0.000 1.093 96 H CA -0.689 55.370 56.048 0.018 0.000 1.367 96 H CB 1.073 30.843 29.762 0.014 0.000 1.455 96 H HN 0.675 nan 8.280 nan 0.000 0.519 97 I N 5.389 125.568 120.570 -0.651 0.000 2.433 97 I HA 0.208 4.400 4.170 0.038 0.000 0.292 97 I C -0.179 175.656 176.117 -0.471 0.000 1.001 97 I CA -0.739 60.331 61.300 -0.383 0.000 1.119 97 I CB 1.053 38.945 38.000 -0.181 0.000 1.289 97 I HN 0.780 nan 8.210 nan 0.000 0.438 98 N N 5.206 123.776 118.700 -0.217 0.000 3.038 98 N HA 0.339 5.102 4.740 0.038 0.000 0.307 98 N C 0.430 175.915 175.510 -0.043 0.000 1.441 98 N CA -0.684 52.305 53.050 -0.101 0.000 0.772 98 N CB 0.805 39.301 38.487 0.016 0.000 1.651 98 N HN 0.041 nan 8.380 nan 0.000 0.593 99 K N -0.069 120.324 120.400 -0.012 0.000 2.127 99 K HA -0.117 4.226 4.320 0.038 0.000 0.208 99 K C 0.315 176.909 176.600 -0.009 0.000 1.047 99 K CA 1.524 57.808 56.287 -0.006 0.000 0.927 99 K CB -0.618 31.885 32.500 0.005 0.000 0.716 99 K HN 0.583 nan 8.250 nan 0.000 0.450 100 D N 0.622 121.017 120.400 -0.009 0.000 2.371 100 D HA -0.085 4.578 4.640 0.038 0.000 0.221 100 D C 0.968 177.250 176.300 -0.031 0.000 0.986 100 D CA 0.592 54.582 54.000 -0.016 0.000 0.899 100 D CB 0.070 40.862 40.800 -0.013 0.000 0.902 100 D HN 0.217 nan 8.370 nan 0.000 0.530 101 D N 0.094 120.473 120.400 -0.035 0.000 2.277 101 D HA -0.006 4.657 4.640 0.038 0.000 0.209 101 D C 0.942 177.221 176.300 -0.034 0.000 0.970 101 D CA 0.010 53.983 54.000 -0.046 0.000 0.874 101 D CB 0.801 41.567 40.800 -0.057 0.000 0.982 101 D HN 0.140 nan 8.370 nan 0.000 0.504 102 I N 3.099 123.655 120.570 -0.024 0.000 2.662 102 I HA -0.008 4.185 4.170 0.038 0.000 0.285 102 I C 0.807 176.926 176.117 0.003 0.000 1.161 102 I CA 0.082 61.375 61.300 -0.012 0.000 1.415 102 I CB -0.263 37.732 38.000 -0.008 0.000 1.385 102 I HN -0.240 nan 8.210 nan 0.000 0.552 103 V N 3.341 123.264 119.914 0.015 0.000 3.113 103 V HA 0.888 5.031 4.120 0.038 0.000 0.316 103 V C 0.425 176.552 176.094 0.054 0.000 1.125 103 V CA -1.345 60.980 62.300 0.041 0.000 1.026 103 V CB 1.327 33.186 31.823 0.060 0.000 1.080 103 V HN 0.812 nan 8.190 nan 0.000 0.444 104 A N 0.833 123.702 122.820 0.081 0.000 2.561 104 A HA 0.377 4.720 4.320 0.038 0.000 0.234 104 A C 0.060 177.750 177.584 0.176 0.000 1.055 104 A CA 0.753 52.857 52.037 0.112 0.000 0.756 104 A CB -1.110 17.961 19.000 0.118 0.000 0.986 104 A HN 2.115 nan 8.150 nan 0.000 0.505 105 Y N 1.180 121.498 120.300 0.029 0.000 3.004 105 Y HA -0.213 4.349 4.550 0.020 0.000 0.160 105 Y C 0.007 175.929 175.900 0.037 0.000 1.739 105 Y CA 0.913 59.033 58.100 0.032 0.000 0.959 105 Y CB -1.461 37.017 38.460 0.030 0.000 1.460 105 Y HN 0.635 nan 8.280 nan 0.000 0.385 106 S N 4.463 119.978 115.700 -0.309 0.000 2.060 106 S HA 0.205 4.698 4.470 0.038 0.000 0.156 106 S C -1.204 173.217 174.600 -0.299 0.000 1.690 106 S CA -0.336 57.705 58.200 -0.265 0.000 1.238 106 S CB 1.006 64.143 63.200 -0.105 0.000 1.150 106 S HN 0.474 nan 8.310 nan 0.000 0.437 107 P HA -0.119 nan 4.420 nan 0.000 0.217 107 P C 0.903 178.061 177.300 -0.238 0.000 1.148 107 P CA 1.106 64.009 63.100 -0.329 0.000 0.828 107 P CB 0.143 31.638 31.700 -0.343 0.000 0.783 108 I N -1.366 119.062 120.570 -0.237 0.000 2.899 108 I HA -0.004 4.189 4.170 0.038 0.000 0.257 108 I C 2.441 178.558 176.117 0.000 0.000 1.115 108 I CA 0.299 61.500 61.300 -0.165 0.000 1.451 108 I CB -1.600 36.256 38.000 -0.240 0.000 1.251 108 I HN -0.117 nan 8.210 nan 0.000 0.456 109 L N 1.640 122.823 121.223 -0.067 0.000 2.353 109 L HA -0.157 4.205 4.340 0.038 0.000 0.220 109 L C 2.329 179.236 176.870 0.062 0.000 1.133 109 L CA 1.440 56.264 54.840 -0.028 0.000 0.798 109 L CB -1.020 40.974 42.059 -0.107 0.000 0.922 109 L HN 0.507 nan 8.230 nan 0.000 0.445 110 E N -0.991 119.217 120.200 0.014 0.000 2.347 110 E HA -0.160 4.213 4.350 0.038 0.000 0.196 110 E C 1.411 178.027 176.600 0.026 0.000 1.008 110 E CA 0.452 56.856 56.400 0.008 0.000 0.852 110 E CB 0.013 29.699 29.700 -0.023 0.000 0.783 110 E HN 0.167 nan 8.360 nan 0.000 0.505 111 K N 0.181 120.618 120.400 0.062 0.000 2.459 111 K HA 0.005 4.347 4.320 0.038 0.000 0.193 111 K C 0.354 176.905 176.600 -0.082 0.000 1.030 111 K CA 0.518 56.790 56.287 -0.026 0.000 1.026 111 K CB 0.030 32.480 32.500 -0.083 0.000 0.809 111 K HN 0.384 nan 8.250 nan 0.000 0.504 112 Y N 0.365 120.621 120.300 -0.073 0.000 2.524 112 Y HA 0.094 4.665 4.550 0.035 0.000 0.266 112 Y C 0.458 176.301 175.900 -0.095 0.000 1.180 112 Y CA -0.567 57.487 58.100 -0.077 0.000 1.244 112 Y CB 0.594 39.004 38.460 -0.084 0.000 1.125 112 Y HN -0.354 nan 8.280 nan 0.000 0.524 113 V N 1.183 121.118 119.914 0.036 0.000 2.509 113 V HA 0.083 4.226 4.120 0.038 0.000 0.297 113 V C 1.244 177.330 176.094 -0.014 0.000 1.014 113 V CA 1.496 63.790 62.300 -0.011 0.000 1.127 113 V CB 0.049 31.867 31.823 -0.007 0.000 0.925 113 V HN 0.758 nan 8.190 nan 0.000 0.480 114 G N 4.228 113.004 108.800 -0.039 0.000 2.179 114 G HA2 -0.236 3.747 3.960 0.038 0.000 0.260 114 G HA3 -0.236 3.747 3.960 0.038 0.000 0.260 114 G C 0.221 175.205 174.900 0.140 0.000 0.977 114 G CA 0.556 45.698 45.100 0.070 0.000 0.641 114 G HN 0.628 nan 8.290 nan 0.000 0.533 115 K N -0.336 120.077 120.400 0.023 0.000 2.307 115 K HA 0.678 5.021 4.320 0.038 0.000 0.239 115 K C -0.960 175.709 176.600 0.116 0.000 1.083 115 K CA -0.947 55.400 56.287 0.100 0.000 0.913 115 K CB 0.929 33.452 32.500 0.038 0.000 1.322 115 K HN 0.046 nan 8.250 nan 0.000 0.514 116 D N 0.368 120.880 120.400 0.185 0.000 2.433 116 D HA 0.482 5.144 4.640 0.038 0.000 0.236 116 D C -1.070 175.348 176.300 0.196 0.000 1.026 116 D CA -0.402 53.700 54.000 0.169 0.000 0.884 116 D CB 2.170 43.064 40.800 0.158 0.000 1.384 116 D HN 0.304 nan 8.370 nan 0.000 0.477 117 I N 0.417 121.034 120.570 0.079 0.000 2.722 117 I HA 0.241 4.434 4.170 0.038 0.000 0.295 117 I C -0.088 176.012 176.117 -0.029 0.000 1.161 117 I CA -0.470 60.828 61.300 -0.003 0.000 1.032 117 I CB 2.032 39.815 38.000 -0.362 0.000 1.244 117 I HN 0.388 nan 8.210 nan 0.000 0.421 118 T N 3.953 118.494 114.554 -0.022 0.000 2.868 118 T HA 0.284 4.657 4.350 0.038 0.000 0.292 118 T C 1.283 175.955 174.700 -0.046 0.000 1.028 118 T CA -0.586 61.495 62.100 -0.032 0.000 1.059 118 T CB 1.075 69.921 68.868 -0.036 0.000 0.991 118 T HN 0.582 nan 8.240 nan 0.000 0.531 119 L N 0.413 121.613 121.223 -0.039 0.000 2.131 119 L HA -0.033 4.330 4.340 0.038 0.000 0.210 119 L C 2.926 179.803 176.870 0.011 0.000 1.092 119 L CA 1.369 56.199 54.840 -0.017 0.000 0.759 119 L CB -0.589 41.461 42.059 -0.014 0.000 0.903 119 L HN 0.812 nan 8.230 nan 0.000 0.435 120 K N 0.596 120.979 120.400 -0.029 0.000 2.026 120 K HA -0.186 4.156 4.320 0.038 0.000 0.208 120 K C 2.145 178.820 176.600 0.125 0.000 1.048 120 K CA 1.507 57.803 56.287 0.015 0.000 0.929 120 K CB -0.131 32.283 32.500 -0.144 0.000 0.713 120 K HN 0.259 nan 8.250 nan 0.000 0.439 121 A N 0.754 123.597 122.820 0.037 0.000 2.015 121 A HA -0.072 4.271 4.320 0.038 0.000 0.219 121 A C 2.053 179.622 177.584 -0.025 0.000 1.163 121 A CA 1.003 53.050 52.037 0.018 0.000 0.646 121 A CB -0.474 18.505 19.000 -0.035 0.000 0.806 121 A HN 0.322 nan 8.150 nan 0.000 0.448 122 L N -0.483 120.715 121.223 -0.040 0.000 2.046 122 L HA -0.178 4.185 4.340 0.038 0.000 0.208 122 L C 2.452 179.336 176.870 0.023 0.000 1.077 122 L CA 1.321 56.134 54.840 -0.045 0.000 0.747 122 L CB -0.384 41.656 42.059 -0.033 0.000 0.896 122 L HN 0.405 nan 8.230 nan 0.000 0.432 123 I N -0.528 120.091 120.570 0.082 0.000 2.252 123 I HA -0.254 3.939 4.170 0.038 0.000 0.245 123 I C 2.347 178.511 176.117 0.078 0.000 1.102 123 I CA 1.257 62.616 61.300 0.099 0.000 1.385 123 I CB -0.389 37.727 38.000 0.193 0.000 1.064 123 I HN 0.306 nan 8.210 nan 0.000 0.414 124 E N 1.263 121.546 120.200 0.137 0.000 2.110 124 E HA -0.202 4.171 4.350 0.038 0.000 0.193 124 E C 2.294 178.987 176.600 0.155 0.000 0.988 124 E CA 1.331 57.809 56.400 0.130 0.000 0.804 124 E CB -0.173 29.644 29.700 0.195 0.000 0.745 124 E HN 0.523 nan 8.360 nan 0.000 0.458 125 A N 0.867 123.758 122.820 0.118 0.000 1.929 125 A HA -0.121 4.222 4.320 0.038 0.000 0.216 125 A C 2.259 179.927 177.584 0.141 0.000 1.176 125 A CA 1.381 53.497 52.037 0.132 0.000 0.628 125 A CB -0.398 18.589 19.000 -0.022 0.000 0.816 125 A HN 0.187 nan 8.150 nan 0.000 0.444 126 S N -0.841 114.910 115.700 0.086 0.000 2.348 126 S HA -0.142 4.351 4.470 0.038 0.000 0.221 126 S C 2.106 176.760 174.600 0.090 0.000 1.033 126 S CA 1.830 60.080 58.200 0.083 0.000 1.010 126 S CB -0.337 62.900 63.200 0.061 0.000 0.891 126 S HN 0.412 nan 8.310 nan 0.000 0.442 127 M N 0.627 120.264 119.600 0.062 0.000 2.200 127 M HA 0.031 4.533 4.480 0.038 0.000 0.265 127 M C 2.174 178.486 176.300 0.020 0.000 1.066 127 M CA 1.339 56.658 55.300 0.031 0.000 1.127 127 M CB -1.978 30.608 32.600 -0.024 0.000 1.379 127 M HN 0.301 nan 8.290 nan 0.000 0.420 128 T N -1.132 113.441 114.554 0.031 0.000 2.983 128 T HA -0.000 4.372 4.350 0.038 0.000 0.250 128 T C 1.335 175.919 174.700 -0.193 0.000 1.037 128 T CA 0.888 62.930 62.100 -0.097 0.000 1.142 128 T CB -0.099 68.702 68.868 -0.111 0.000 0.876 128 T HN 0.270 nan 8.240 nan 0.000 0.455 129 Y N 0.777 121.107 120.300 0.050 0.000 2.458 129 Y HA 0.424 4.994 4.550 0.035 0.000 0.256 129 Y C 1.416 177.395 175.900 0.131 0.000 1.159 129 Y CA -0.433 57.709 58.100 0.070 0.000 1.261 129 Y CB 0.361 38.828 38.460 0.013 0.000 1.119 129 Y HN 0.030 nan 8.280 nan 0.000 0.524 130 S N 1.380 117.216 115.700 0.227 0.000 3.682 130 S HA -0.222 4.271 4.470 0.038 0.000 0.354 130 S C -0.178 174.580 174.600 0.263 0.000 1.034 130 S CA 0.414 58.752 58.200 0.229 0.000 1.084 130 S CB -1.326 62.011 63.200 0.228 0.000 0.903 130 S HN 0.557 nan 8.310 nan 0.000 0.470 131 D N 0.922 121.411 120.400 0.148 0.000 2.382 131 D HA 0.086 4.749 4.640 0.038 0.000 0.259 131 D C 1.358 177.702 176.300 0.073 0.000 1.224 131 D CA -0.131 53.888 54.000 0.032 0.000 0.894 131 D CB 0.356 41.145 40.800 -0.019 0.000 1.127 131 D HN 0.420 nan 8.370 nan 0.000 0.487 132 N N 2.274 121.030 118.700 0.092 0.000 2.188 132 N HA -0.113 4.650 4.740 0.038 0.000 0.184 132 N C 1.549 177.104 175.510 0.075 0.000 1.018 132 N CA 0.943 54.059 53.050 0.111 0.000 0.858 132 N CB -0.063 38.510 38.487 0.143 0.000 0.989 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 T N 1.399 115.971 114.554 0.030 0.000 2.708 133 T HA -0.061 4.311 4.350 0.038 0.000 0.266 133 T C 2.058 176.759 174.700 0.002 0.000 1.037 133 T CA 1.370 63.474 62.100 0.007 0.000 1.146 133 T CB -0.331 68.522 68.868 -0.026 0.000 0.865 133 T HN 0.321 nan 8.240 nan 0.000 0.435 134 A N 1.947 124.759 122.820 -0.014 0.000 1.908 134 A HA -0.210 4.132 4.320 0.038 0.000 0.218 134 A C 2.169 179.768 177.584 0.026 0.000 1.181 134 A CA 2.231 54.257 52.037 -0.019 0.000 0.627 134 A CB -0.949 18.037 19.000 -0.023 0.000 0.818 134 A HN 0.533 nan 8.150 nan 0.000 0.445 135 N N 0.061 118.795 118.700 0.056 0.000 2.120 135 N HA -0.153 4.609 4.740 0.038 0.000 0.188 135 N C 1.492 177.073 175.510 0.117 0.000 1.024 135 N CA 1.855 54.956 53.050 0.085 0.000 0.852 135 N CB -0.317 38.231 38.487 0.102 0.000 1.003 135 N HN 0.429 nan 8.380 nan 0.000 0.424 136 N N 0.370 119.152 118.700 0.138 0.000 2.166 136 N HA -0.102 4.661 4.740 0.038 0.000 0.186 136 N C 1.381 176.974 175.510 0.139 0.000 1.019 136 N CA 0.695 53.872 53.050 0.210 0.000 0.856 136 N CB -0.175 38.395 38.487 0.139 0.000 0.993 136 N HN 0.188 nan 8.380 nan 0.000 0.426 137 K N 1.041 121.479 120.400 0.062 0.000 2.057 137 K HA 0.071 4.414 4.320 0.038 0.000 0.206 137 K C 2.033 178.662 176.600 0.049 0.000 1.050 137 K CA 0.495 56.800 56.287 0.030 0.000 0.935 137 K CB -0.402 32.092 32.500 -0.011 0.000 0.715 137 K HN 0.238 nan 8.250 nan 0.000 0.439 138 I N 0.579 121.183 120.570 0.056 0.000 2.226 138 I HA -0.279 3.914 4.170 0.038 0.000 0.245 138 I C 2.201 178.363 176.117 0.074 0.000 1.100 138 I CA 1.001 62.334 61.300 0.056 0.000 1.374 138 I CB -0.203 37.828 38.000 0.053 0.000 1.057 138 I HN 0.047 nan 8.210 nan 0.000 0.413 139 I N 0.412 121.049 120.570 0.112 0.000 2.226 139 I HA -0.287 3.906 4.170 0.038 0.000 0.245 139 I C 2.536 178.743 176.117 0.149 0.000 1.100 139 I CA 1.193 62.571 61.300 0.131 0.000 1.374 139 I CB -0.402 37.713 38.000 0.191 0.000 1.057 139 I HN 0.149 nan 8.210 nan 0.000 0.413 140 K N 0.577 121.077 120.400 0.167 0.000 2.032 140 K HA -0.172 4.171 4.320 0.038 0.000 0.209 140 K C 1.980 178.624 176.600 0.073 0.000 1.048 140 K CA 1.287 57.644 56.287 0.117 0.000 0.927 140 K CB -0.413 32.127 32.500 0.066 0.000 0.712 140 K HN 0.294 nan 8.250 nan 0.000 0.441 141 E N 0.721 120.956 120.200 0.058 0.000 2.110 141 E HA -0.106 4.267 4.350 0.038 0.000 0.193 141 E C 2.138 178.762 176.600 0.040 0.000 0.988 141 E CA 0.725 57.150 56.400 0.041 0.000 0.804 141 E CB -0.173 29.547 29.700 0.034 0.000 0.745 141 E HN 0.348 nan 8.360 nan 0.000 0.458 142 I N -0.784 119.814 120.570 0.046 0.000 2.439 142 I HA -0.118 4.074 4.170 0.038 0.000 0.251 142 I C 1.634 177.774 176.117 0.039 0.000 1.139 142 I CA 1.142 62.465 61.300 0.037 0.000 1.438 142 I CB 0.151 38.172 38.000 0.035 0.000 1.085 142 I HN 0.250 nan 8.210 nan 0.000 0.427 143 G N -0.103 108.729 108.800 0.053 0.000 2.370 143 G HA2 0.116 4.099 3.960 0.038 0.000 0.174 143 G HA3 0.116 4.099 3.960 0.038 0.000 0.174 143 G C 0.511 175.456 174.900 0.075 0.000 1.002 143 G CA -0.392 44.740 45.100 0.054 0.000 0.730 143 G HN 0.847 nan 8.290 nan 0.000 0.497 144 G N -0.493 108.367 108.800 0.099 0.000 2.612 144 G HA2 0.145 4.127 3.960 0.038 0.000 0.686 144 G HA3 0.145 4.127 3.960 0.038 0.000 0.686 144 G C 0.678 175.610 174.900 0.054 0.000 1.274 144 G CA -0.258 44.928 45.100 0.144 0.000 0.849 144 G HN 0.748 nan 8.290 nan 0.000 0.595 145 I N 0.341 120.903 120.570 -0.013 0.000 2.236 145 I HA -0.242 3.951 4.170 0.038 0.000 0.249 145 I C 2.771 178.871 176.117 -0.028 0.000 1.102 145 I CA 2.552 63.794 61.300 -0.097 0.000 1.365 145 I CB -1.031 36.860 38.000 -0.182 0.000 1.051 145 I HN 0.694 nan 8.210 nan 0.000 0.420 146 K N 0.817 121.221 120.400 0.007 0.000 2.063 146 K HA -0.157 4.186 4.320 0.038 0.000 0.208 146 K C 2.006 178.614 176.600 0.013 0.000 1.048 146 K CA 1.062 57.359 56.287 0.017 0.000 0.928 146 K CB -0.216 32.304 32.500 0.034 0.000 0.713 146 K HN 0.110 nan 8.250 nan 0.000 0.442 147 K N 0.441 120.851 120.400 0.017 0.000 2.228 147 K HA 0.073 4.415 4.320 0.038 0.000 0.202 147 K C 2.107 178.708 176.600 0.002 0.000 1.051 147 K CA 0.525 56.819 56.287 0.013 0.000 0.960 147 K CB -0.211 32.302 32.500 0.021 0.000 0.743 147 K HN -0.010 nan 8.250 nan 0.000 0.458 148 V N 1.513 121.423 119.914 -0.006 0.000 2.270 148 V HA -0.198 3.944 4.120 0.038 0.000 0.245 148 V C 2.489 178.570 176.094 -0.022 0.000 1.043 148 V CA 1.644 63.931 62.300 -0.021 0.000 1.014 148 V CB -0.338 31.463 31.823 -0.036 0.000 0.645 148 V HN 0.319 nan 8.190 nan 0.000 0.447 149 K N -0.267 120.124 120.400 -0.015 0.000 2.160 149 K HA -0.292 4.051 4.320 0.038 0.000 0.206 149 K C 2.231 178.828 176.600 -0.006 0.000 1.047 149 K CA 2.006 58.289 56.287 -0.006 0.000 0.930 149 K CB -0.106 32.395 32.500 0.003 0.000 0.720 149 K HN 0.572 nan 8.250 nan 0.000 0.450 150 Q N 0.079 119.876 119.800 -0.005 0.000 2.096 150 Q HA -0.167 4.196 4.340 0.038 0.000 0.197 150 Q C 2.047 178.041 176.000 -0.009 0.000 0.964 150 Q CA 1.103 56.904 55.803 -0.003 0.000 0.838 150 Q CB 0.008 28.747 28.738 0.001 0.000 0.906 150 Q HN 0.106 nan 8.270 nan 0.000 0.444 151 R N 0.375 120.867 120.500 -0.013 0.000 2.148 151 R HA -0.029 4.334 4.340 0.038 0.000 0.227 151 R C 1.962 178.245 176.300 -0.029 0.000 1.103 151 R CA 1.053 57.141 56.100 -0.019 0.000 0.983 151 R CB -0.370 29.918 30.300 -0.021 0.000 0.874 151 R HN 0.356 nan 8.270 nan 0.000 0.451 152 L N -0.005 121.198 121.223 -0.033 0.000 2.072 152 L HA -0.100 4.263 4.340 0.038 0.000 0.205 152 L C 2.192 179.045 176.870 -0.029 0.000 1.079 152 L CA 1.470 56.284 54.840 -0.043 0.000 0.752 152 L CB -0.342 41.691 42.059 -0.043 0.000 0.906 152 L HN 0.188 nan 8.230 nan 0.000 0.436 153 K N 0.019 120.409 120.400 -0.017 0.000 2.097 153 K HA -0.176 4.167 4.320 0.038 0.000 0.206 153 K C 1.914 178.507 176.600 -0.012 0.000 1.049 153 K CA 1.186 57.467 56.287 -0.010 0.000 0.933 153 K CB -0.064 32.434 32.500 -0.004 0.000 0.717 153 K HN 0.378 nan 8.250 nan 0.000 0.442 154 E N 0.839 121.031 120.200 -0.013 0.000 2.110 154 E HA -0.144 4.228 4.350 0.038 0.000 0.193 154 E C 1.796 178.387 176.600 -0.015 0.000 0.988 154 E CA 0.856 57.249 56.400 -0.012 0.000 0.804 154 E CB -0.045 29.649 29.700 -0.011 0.000 0.745 154 E HN 0.259 nan 8.360 nan 0.000 0.458 155 L N -0.629 120.580 121.223 -0.022 0.000 2.552 155 L HA 0.078 4.441 4.340 0.038 0.000 0.227 155 L C 1.492 178.347 176.870 -0.025 0.000 1.146 155 L CA 0.514 55.339 54.840 -0.026 0.000 0.858 155 L CB -0.042 41.993 42.059 -0.040 0.000 0.969 155 L HN 0.307 nan 8.230 nan 0.000 0.451 156 G N -0.206 108.581 108.800 -0.021 0.000 2.157 156 G HA2 -0.263 3.719 3.960 0.038 0.000 0.239 156 G HA3 -0.263 3.719 3.960 0.038 0.000 0.239 156 G C 0.011 174.898 174.900 -0.021 0.000 0.982 156 G CA 0.095 45.184 45.100 -0.017 0.000 0.650 156 G HN 0.355 nan 8.290 nan 0.000 0.527 157 D N 0.610 120.993 120.400 -0.028 0.000 2.441 157 D HA 0.414 5.077 4.640 0.038 0.000 0.221 157 D C 1.236 177.531 176.300 -0.009 0.000 1.156 157 D CA -0.388 53.596 54.000 -0.027 0.000 0.896 157 D CB 0.464 41.233 40.800 -0.051 0.000 1.028 157 D HN 0.104 nan 8.370 nan 0.000 0.509 158 K N 2.670 123.070 120.400 0.000 0.000 2.387 158 K HA 0.109 4.452 4.320 0.038 0.000 0.198 158 K C 1.088 177.703 176.600 0.025 0.000 1.022 158 K CA 0.003 56.296 56.287 0.010 0.000 1.128 158 K CB 1.033 33.537 32.500 0.006 0.000 0.853 158 K HN 0.285 nan 8.250 nan 0.000 0.523 159 V N 0.415 120.351 119.914 0.036 0.000 2.690 159 V HA -0.022 4.121 4.120 0.038 0.000 0.240 159 V C 0.647 176.808 176.094 0.112 0.000 1.078 159 V CA 0.724 63.064 62.300 0.066 0.000 1.102 159 V CB 0.127 31.992 31.823 0.070 0.000 0.800 159 V HN 0.121 nan 8.190 nan 0.000 0.479 160 T N 2.712 117.343 114.554 0.128 0.000 2.831 160 T HA 0.008 4.381 4.350 0.038 0.000 0.291 160 T C 0.189 174.993 174.700 0.174 0.000 0.981 160 T CA 0.658 62.880 62.100 0.202 0.000 1.174 160 T CB -0.200 68.736 68.868 0.113 0.000 0.929 160 T HN 0.316 nan 8.240 nan 0.000 0.532 161 N N 4.525 123.377 118.700 0.253 0.000 2.976 161 N HA 0.264 5.027 4.740 0.038 0.000 0.255 161 N C -2.667 172.957 175.510 0.190 0.000 1.312 161 N CA -2.087 51.064 53.050 0.169 0.000 0.897 161 N CB 0.844 39.398 38.487 0.112 0.000 1.184 161 N HN 0.277 nan 8.380 nan 0.000 0.497 162 P HA 0.052 nan 4.420 nan 0.000 0.276 162 P C -0.003 177.326 177.300 0.049 0.000 1.253 162 P CA -0.033 63.156 63.100 0.149 0.000 0.766 162 P CB 2.074 33.820 31.700 0.075 0.000 0.845 163 V N 4.106 124.037 119.914 0.029 0.000 3.103 163 V HA 0.164 4.306 4.120 0.038 0.000 0.229 163 V C 1.207 177.289 176.094 -0.020 0.000 1.304 163 V CA 0.827 63.130 62.300 0.005 0.000 1.298 163 V CB 0.064 31.901 31.823 0.023 0.000 1.093 163 V HN 0.429 nan 8.190 nan 0.000 0.489 164 R N -1.343 119.155 120.500 -0.003 0.000 2.782 164 R HA 0.569 4.932 4.340 0.038 0.000 0.258 164 R C -1.298 174.985 176.300 -0.029 0.000 1.055 164 R CA -0.481 55.641 56.100 0.036 0.000 1.065 164 R CB 1.242 31.600 30.300 0.096 0.000 1.172 164 R HN 0.189 nan 8.270 nan 0.000 0.510 165 Y N -0.235 120.116 120.300 0.086 0.000 2.496 165 Y HA 0.114 4.686 4.550 0.036 0.000 0.325 165 Y C 0.625 176.579 175.900 0.090 0.000 1.271 165 Y CA -0.274 57.877 58.100 0.085 0.000 1.368 165 Y CB 0.805 39.307 38.460 0.069 0.000 1.415 165 Y HN 0.363 nan 8.280 nan 0.000 0.527 166 D N 1.231 121.794 120.400 0.271 0.000 2.382 166 D HA 0.087 4.749 4.640 0.038 0.000 0.245 166 D C 0.731 177.137 176.300 0.177 0.000 1.120 166 D CA 0.418 54.526 54.000 0.179 0.000 0.890 166 D CB 1.018 41.912 40.800 0.157 0.000 1.201 166 D HN 0.566 nan 8.370 nan 0.000 0.433 167 I N -1.313 119.344 120.570 0.144 0.000 3.956 167 I HA 0.158 4.351 4.170 0.038 0.000 0.333 167 I C 1.171 177.340 176.117 0.088 0.000 1.302 167 I CA -0.116 61.235 61.300 0.084 0.000 1.122 167 I CB 0.061 38.080 38.000 0.031 0.000 1.013 167 I HN 0.126 nan 8.210 nan 0.000 0.405 168 E N 1.661 121.992 120.200 0.219 0.000 2.401 168 E HA -0.144 4.229 4.350 0.038 0.000 0.199 168 E C 2.003 178.755 176.600 0.254 0.000 1.023 168 E CA 1.218 57.831 56.400 0.356 0.000 0.859 168 E CB -0.077 29.787 29.700 0.272 0.000 0.780 168 E HN 0.738 nan 8.360 nan 0.000 0.523 169 L N -1.428 119.875 121.223 0.134 0.000 2.395 169 L HA 0.019 4.382 4.340 0.038 0.000 0.218 169 L C 1.863 178.739 176.870 0.010 0.000 1.130 169 L CA 1.272 56.154 54.840 0.070 0.000 0.826 169 L CB -0.177 41.920 42.059 0.064 0.000 0.941 169 L HN -0.140 nan 8.230 nan 0.000 0.451 170 Q N -0.761 119.009 119.800 -0.051 0.000 2.369 170 Q HA 0.030 4.393 4.340 0.038 0.000 0.206 170 Q C -0.176 175.731 176.000 -0.156 0.000 0.963 170 Q CA 0.651 56.364 55.803 -0.151 0.000 0.894 170 Q CB -0.125 28.467 28.738 -0.245 0.000 0.965 170 Q HN 0.633 nan 8.270 nan 0.000 0.475 171 Y N 0.424 120.761 120.300 0.061 0.000 2.594 171 Y HA 0.095 4.663 4.550 0.030 0.000 0.344 171 Y C -0.544 175.423 175.900 0.113 0.000 1.185 171 Y CA -0.853 57.293 58.100 0.077 0.000 1.565 171 Y CB -0.579 37.909 38.460 0.048 0.000 1.415 171 Y HN 0.059 nan 8.280 nan 0.000 0.488 172 Y N 1.732 122.104 120.300 0.121 0.000 2.309 172 Y HA 0.460 5.031 4.550 0.035 0.000 0.327 172 Y C 0.061 176.028 175.900 0.112 0.000 1.172 172 Y CA -0.175 57.963 58.100 0.063 0.000 1.280 172 Y CB 0.961 39.428 38.460 0.011 0.000 1.234 172 Y HN 0.381 nan 8.280 nan 0.000 0.512 173 S N 6.550 121.822 115.700 -0.713 0.000 2.672 173 S HA 0.360 4.852 4.470 0.038 0.000 0.291 173 S C -2.202 171.717 174.600 -1.135 0.000 1.145 173 S CA -1.588 56.142 58.200 -0.782 0.000 1.013 173 S CB 1.605 64.629 63.200 -0.293 0.000 1.017 173 S HN 0.636 nan 8.310 nan 0.000 0.487 174 P HA -0.090 nan 4.420 nan 0.000 0.221 174 P C 0.748 177.806 177.300 -0.403 0.000 1.145 174 P CA 0.898 63.536 63.100 -0.769 0.000 0.795 174 P CB 0.080 31.358 31.700 -0.704 0.000 0.775 175 K N -2.068 118.121 120.400 -0.351 0.000 2.459 175 K HA 0.141 4.484 4.320 0.038 0.000 0.193 175 K C 0.679 177.188 176.600 -0.152 0.000 1.030 175 K CA 0.306 56.472 56.287 -0.203 0.000 1.026 175 K CB -0.116 32.290 32.500 -0.157 0.000 0.809 175 K HN -0.143 nan 8.250 nan 0.000 0.504 176 S N -0.274 115.326 115.700 -0.167 0.000 2.566 176 S HA 0.409 4.902 4.470 0.038 0.000 0.298 176 S C -0.279 174.291 174.600 -0.051 0.000 1.083 176 S CA -0.937 57.208 58.200 -0.093 0.000 0.978 176 S CB 1.355 64.508 63.200 -0.077 0.000 1.073 176 S HN 0.231 nan 8.310 nan 0.000 0.491 177 K N 1.060 121.445 120.400 -0.025 0.000 2.374 177 K HA 0.214 4.557 4.320 0.038 0.000 0.196 177 K C -0.200 176.402 176.600 0.003 0.000 1.023 177 K CA 0.086 56.371 56.287 -0.003 0.000 1.103 177 K CB 0.271 32.772 32.500 0.001 0.000 0.848 177 K HN 0.395 nan 8.250 nan 0.000 0.528 178 K N 2.245 122.643 120.400 -0.003 0.000 2.412 178 K HA -0.029 4.314 4.320 0.038 0.000 0.281 178 K C -0.620 175.947 176.600 -0.056 0.000 1.027 178 K CA 0.320 56.604 56.287 -0.005 0.000 0.989 178 K CB 0.418 32.922 32.500 0.006 0.000 0.935 178 K HN 0.185 nan 8.250 nan 0.000 0.475 179 D N 1.379 121.728 120.400 -0.084 0.000 2.705 179 D HA -0.145 4.517 4.640 0.038 0.000 0.240 179 D C -0.265 175.590 176.300 -0.740 0.000 1.137 179 D CA 1.303 55.101 54.000 -0.337 0.000 0.677 179 D CB -1.316 39.320 40.800 -0.273 0.000 1.049 179 D HN 0.768 nan 8.370 nan 0.000 0.427 180 T N -3.705 110.663 114.554 -0.309 0.000 2.883 180 T HA 0.744 5.117 4.350 0.038 0.000 0.296 180 T C -0.346 174.490 174.700 0.227 0.000 1.117 180 T CA -0.532 61.461 62.100 -0.178 0.000 1.006 180 T CB 3.269 72.105 68.868 -0.053 0.000 1.191 180 T HN 0.120 nan 8.240 nan 0.000 0.508 181 S N -0.205 115.684 115.700 0.314 0.000 2.643 181 S HA 0.773 5.266 4.470 0.038 0.000 0.270 181 S C -0.841 173.994 174.600 0.392 0.000 1.166 181 S CA -0.314 58.133 58.200 0.413 0.000 0.815 181 S CB 1.324 64.924 63.200 0.665 0.000 1.139 181 S HN 1.405 nan 8.310 nan 0.000 0.472 182 T N 0.368 115.116 114.554 0.324 0.000 2.943 182 T HA 0.610 4.983 4.350 0.038 0.000 0.284 182 T C -2.325 172.509 174.700 0.223 0.000 1.015 182 T CA -1.772 60.501 62.100 0.288 0.000 1.042 182 T CB 1.091 70.049 68.868 0.151 0.000 1.055 182 T HN 0.309 nan 8.240 nan 0.000 0.500 183 P HA 0.010 nan 4.420 nan 0.000 0.217 183 P C 1.605 178.796 177.300 -0.182 0.000 1.150 183 P CA 1.242 64.223 63.100 -0.199 0.000 0.832 183 P CB -0.234 31.356 31.700 -0.183 0.000 0.787 184 A N 0.057 122.762 122.820 -0.192 0.000 1.902 184 A HA -0.095 4.248 4.320 0.038 0.000 0.217 184 A C 2.313 179.594 177.584 -0.505 0.000 1.181 184 A CA 2.065 53.756 52.037 -0.576 0.000 0.623 184 A CB -1.572 17.249 19.000 -0.298 0.000 0.818 184 A HN 0.189 nan 8.150 nan 0.000 0.443 185 A N -1.327 121.388 122.820 -0.176 0.000 1.877 185 A HA -0.029 4.313 4.320 0.038 0.000 0.216 185 A C 2.065 179.630 177.584 -0.033 0.000 1.186 185 A CA 1.581 53.572 52.037 -0.077 0.000 0.620 185 A CB -0.746 18.273 19.000 0.032 0.000 0.822 185 A HN 0.525 nan 8.150 nan 0.000 0.443 186 F N 0.829 120.717 119.950 -0.104 0.000 2.102 186 F HA -0.023 4.527 4.527 0.038 0.000 0.298 186 F C 2.508 178.228 175.800 -0.134 0.000 1.105 186 F CA 1.517 59.472 58.000 -0.075 0.000 1.239 186 F CB -0.709 38.284 39.000 -0.012 0.000 0.991 186 F HN 0.249 nan 8.300 nan 0.000 0.474 187 G N -0.204 108.601 108.800 0.008 0.000 2.491 187 G HA2 -0.329 3.653 3.960 0.038 0.000 0.218 187 G HA3 -0.329 3.653 3.960 0.038 0.000 0.218 187 G C 1.740 176.612 174.900 -0.046 0.000 1.180 187 G CA 1.168 46.262 45.100 -0.010 0.000 0.774 187 G HN 0.307 nan 8.290 nan 0.000 0.562 188 K N -0.392 119.896 120.400 -0.187 0.000 2.148 188 K HA -0.016 4.327 4.320 0.038 0.000 0.204 188 K C 2.777 179.338 176.600 -0.065 0.000 1.050 188 K CA 1.418 57.648 56.287 -0.094 0.000 0.942 188 K CB -0.190 32.227 32.500 -0.138 0.000 0.724 188 K HN 0.223 nan 8.250 nan 0.000 0.446 189 T N 1.516 116.001 114.554 -0.115 0.000 2.821 189 T HA -0.045 4.328 4.350 0.038 0.000 0.267 189 T C 1.691 176.321 174.700 -0.118 0.000 1.046 189 T CA 0.842 62.858 62.100 -0.140 0.000 1.139 189 T CB -0.060 68.666 68.868 -0.236 0.000 0.871 189 T HN 0.110 nan 8.240 nan 0.000 0.454 190 L N 1.439 122.592 121.223 -0.116 0.000 2.141 190 L HA -0.088 4.275 4.340 0.038 0.000 0.209 190 L C 2.695 179.659 176.870 0.156 0.000 1.094 190 L CA 1.076 55.917 54.840 0.001 0.000 0.763 190 L CB -0.546 41.498 42.059 -0.025 0.000 0.908 190 L HN 0.417 nan 8.230 nan 0.000 0.437 191 N N 0.789 119.557 118.700 0.113 0.000 2.109 191 N HA -0.192 4.571 4.740 0.038 0.000 0.188 191 N C 1.654 177.210 175.510 0.076 0.000 1.034 191 N CA 1.134 54.274 53.050 0.150 0.000 0.846 191 N CB 0.113 38.670 38.487 0.117 0.000 1.010 191 N HN 0.299 nan 8.380 nan 0.000 0.425 192 K N 0.388 120.806 120.400 0.031 0.000 2.362 192 K HA -0.021 4.322 4.320 0.038 0.000 0.200 192 K C 1.964 178.563 176.600 -0.002 0.000 1.046 192 K CA 0.482 56.774 56.287 0.008 0.000 0.952 192 K CB 0.180 32.675 32.500 -0.009 0.000 0.753 192 K HN 0.287 nan 8.250 nan 0.000 0.466 193 L N -0.112 121.111 121.223 0.000 0.000 2.189 193 L HA 0.017 4.380 4.340 0.038 0.000 0.199 193 L C 2.042 178.905 176.870 -0.010 0.000 1.074 193 L CA 0.812 55.645 54.840 -0.011 0.000 0.783 193 L CB 0.040 42.084 42.059 -0.025 0.000 0.955 193 L HN 0.096 nan 8.230 nan 0.000 0.460 194 I N -1.180 119.392 120.570 0.003 0.000 2.962 194 I HA 0.024 4.217 4.170 0.038 0.000 0.246 194 I C 2.593 178.607 176.117 -0.173 0.000 1.091 194 I CA 0.758 62.009 61.300 -0.082 0.000 1.469 194 I CB -0.403 37.547 38.000 -0.084 0.000 1.324 194 I HN 0.020 nan 8.210 nan 0.000 0.461 195 A N 0.110 122.836 122.820 -0.158 0.000 1.940 195 A HA -0.159 4.183 4.320 0.038 0.000 0.219 195 A C 1.456 179.003 177.584 -0.061 0.000 1.176 195 A CA 1.760 53.709 52.037 -0.147 0.000 0.631 195 A CB -0.350 18.695 19.000 0.075 0.000 0.814 195 A HN 0.541 nan 8.150 nan 0.000 0.446 196 N N -1.098 117.589 118.700 -0.022 0.000 2.666 196 N HA 0.277 5.040 4.740 0.038 0.000 0.253 196 N C -0.086 175.418 175.510 -0.011 0.000 1.621 196 N CA 0.543 53.584 53.050 -0.014 0.000 0.785 196 N CB 0.578 39.067 38.487 0.004 0.000 1.332 196 N HN 0.373 nan 8.380 nan 0.000 0.514 197 G N 0.264 109.052 108.800 -0.021 0.000 3.122 197 G HA2 0.261 4.244 3.960 0.038 0.000 0.180 197 G HA3 0.261 4.244 3.960 0.038 0.000 0.180 197 G C 0.204 175.096 174.900 -0.015 0.000 1.279 197 G CA -0.303 44.788 45.100 -0.015 0.000 0.987 197 G HN 0.220 nan 8.290 nan 0.000 0.589 198 K N 0.423 120.816 120.400 -0.011 0.000 2.681 198 K HA 0.331 4.674 4.320 0.038 0.000 0.211 198 K C -0.188 176.410 176.600 -0.003 0.000 1.075 198 K CA -0.276 56.007 56.287 -0.007 0.000 1.141 198 K CB 0.067 32.566 32.500 -0.003 0.000 0.896 198 K HN 0.193 nan 8.250 nan 0.000 0.470 199 L N 2.446 123.664 121.223 -0.008 0.000 2.350 199 L HA 0.125 4.487 4.340 0.038 0.000 0.275 199 L C 0.886 177.753 176.870 -0.005 0.000 1.099 199 L CA -0.433 54.407 54.840 0.001 0.000 0.808 199 L CB 1.407 43.463 42.059 -0.005 0.000 1.149 199 L HN 0.325 nan 8.230 nan 0.000 0.442 200 S N 1.724 117.429 115.700 0.007 0.000 2.617 200 S HA 0.082 4.575 4.470 0.038 0.000 0.259 200 S C 0.853 175.435 174.600 -0.031 0.000 1.301 200 S CA -0.534 57.661 58.200 -0.008 0.000 0.984 200 S CB 1.206 64.408 63.200 0.004 0.000 0.954 200 S HN 0.580 nan 8.310 nan 0.000 0.572 201 K N 0.705 121.075 120.400 -0.051 0.000 2.026 201 K HA -0.084 4.259 4.320 0.038 0.000 0.208 201 K C 1.936 178.471 176.600 -0.109 0.000 1.048 201 K CA 1.878 58.121 56.287 -0.074 0.000 0.929 201 K CB -0.528 31.927 32.500 -0.075 0.000 0.713 201 K HN 0.721 nan 8.250 nan 0.000 0.439 202 E N -0.022 120.077 120.200 -0.168 0.000 2.072 202 E HA -0.074 4.299 4.350 0.038 0.000 0.190 202 E C 1.739 178.202 176.600 -0.228 0.000 0.982 202 E CA 1.059 57.245 56.400 -0.357 0.000 0.803 202 E CB -0.218 29.051 29.700 -0.718 0.000 0.755 202 E HN 0.245 nan 8.360 nan 0.000 0.453 203 N N 0.593 119.281 118.700 -0.021 0.000 2.142 203 N HA -0.129 4.634 4.740 0.038 0.000 0.186 203 N C 1.533 177.131 175.510 0.146 0.000 1.023 203 N CA 0.967 54.140 53.050 0.206 0.000 0.852 203 N CB -0.126 38.477 38.487 0.193 0.000 0.998 203 N HN 0.099 nan 8.380 nan 0.000 0.424 204 K N 0.922 121.342 120.400 0.033 0.000 2.097 204 K HA -0.077 4.265 4.320 0.038 0.000 0.206 204 K C 1.418 177.998 176.600 -0.034 0.000 1.049 204 K CA 1.030 57.304 56.287 -0.021 0.000 0.933 204 K CB 0.221 32.684 32.500 -0.061 0.000 0.717 204 K HN -0.065 nan 8.250 nan 0.000 0.442 205 K N 0.152 120.534 120.400 -0.029 0.000 2.103 205 K HA -0.125 4.218 4.320 0.038 0.000 0.204 205 K C 1.899 178.523 176.600 0.041 0.000 1.052 205 K CA 0.880 57.148 56.287 -0.032 0.000 0.945 205 K CB -0.496 31.967 32.500 -0.061 0.000 0.722 205 K HN 0.175 nan 8.250 nan 0.000 0.443 206 F N 2.030 121.952 119.950 -0.048 0.000 2.102 206 F HA -0.179 4.371 4.527 0.038 0.000 0.298 206 F C 2.027 177.854 175.800 0.045 0.000 1.105 206 F CA 0.900 58.922 58.000 0.037 0.000 1.239 206 F CB -0.624 38.470 39.000 0.157 0.000 0.991 206 F HN -0.069 nan 8.300 nan 0.000 0.474 207 L N 0.487 121.575 121.223 -0.224 0.000 1.994 207 L HA -0.174 4.188 4.340 0.038 0.000 0.208 207 L C 2.211 178.975 176.870 -0.176 0.000 1.071 207 L CA 1.906 56.582 54.840 -0.273 0.000 0.745 207 L CB -1.075 40.927 42.059 -0.096 0.000 0.892 207 L HN 0.252 nan 8.230 nan 0.000 0.431 208 L N -0.698 120.464 121.223 -0.101 0.000 2.131 208 L HA -0.188 4.175 4.340 0.038 0.000 0.210 208 L C 2.184 179.029 176.870 -0.042 0.000 1.092 208 L CA 1.063 55.873 54.840 -0.051 0.000 0.759 208 L CB -0.849 41.172 42.059 -0.063 0.000 0.903 208 L HN 0.283 nan 8.230 nan 0.000 0.435 209 D N 0.188 120.552 120.400 -0.060 0.000 2.144 209 D HA -0.137 4.525 4.640 0.038 0.000 0.200 209 D C 2.427 178.698 176.300 -0.047 0.000 0.978 209 D CA 1.060 55.040 54.000 -0.034 0.000 0.833 209 D CB -0.148 40.656 40.800 0.007 0.000 0.961 209 D HN 0.257 nan 8.370 nan 0.000 0.470 210 L N -0.004 121.149 121.223 -0.117 0.000 2.042 210 L HA -0.159 4.203 4.340 0.038 0.000 0.210 210 L C 2.516 179.351 176.870 -0.058 0.000 1.076 210 L CA 1.044 55.813 54.840 -0.118 0.000 0.749 210 L CB -0.334 41.586 42.059 -0.230 0.000 0.893 210 L HN 0.047 nan 8.230 nan 0.000 0.432 211 M N -1.005 118.574 119.600 -0.035 0.000 2.319 211 M HA -0.151 4.352 4.480 0.038 0.000 0.265 211 M C 2.154 178.476 176.300 0.037 0.000 1.068 211 M CA 1.328 56.641 55.300 0.020 0.000 1.118 211 M CB -0.088 32.558 32.600 0.076 0.000 1.395 211 M HN 0.218 nan 8.290 nan 0.000 0.435 212 L N -0.060 121.182 121.223 0.031 0.000 2.156 212 L HA -0.128 4.235 4.340 0.038 0.000 0.208 212 L C 1.596 178.476 176.870 0.018 0.000 1.095 212 L CA 0.780 55.643 54.840 0.039 0.000 0.770 212 L CB -0.323 41.752 42.059 0.026 0.000 0.914 212 L HN 0.359 nan 8.230 nan 0.000 0.439 213 N N -0.309 118.391 118.700 0.000 0.000 2.230 213 N HA -0.022 4.741 4.740 0.038 0.000 0.202 213 N C 0.215 175.708 175.510 -0.028 0.000 1.119 213 N CA 0.001 53.047 53.050 -0.008 0.000 0.851 213 N CB -0.101 38.383 38.487 -0.003 0.000 0.990 213 N HN 0.175 nan 8.380 nan 0.000 0.497 214 N N 2.398 121.079 118.700 -0.030 0.000 2.412 214 N HA -0.051 4.711 4.740 0.038 0.000 0.279 214 N C 0.832 176.314 175.510 -0.047 0.000 1.287 214 N CA 0.194 53.212 53.050 -0.053 0.000 0.948 214 N CB 0.467 38.935 38.487 -0.032 0.000 1.255 214 N HN -0.162 nan 8.380 nan 0.000 0.485 215 K N 1.646 122.006 120.400 -0.067 0.000 2.555 215 K HA 0.031 4.373 4.320 0.038 0.000 0.193 215 K C 0.689 177.266 176.600 -0.038 0.000 1.032 215 K CA 0.283 56.542 56.287 -0.046 0.000 1.004 215 K CB 0.084 32.556 32.500 -0.047 0.000 0.804 215 K HN 0.448 nan 8.250 nan 0.000 0.496 216 S N -0.092 115.582 115.700 -0.044 0.000 2.562 216 S HA 0.014 4.507 4.470 0.038 0.000 0.221 216 S C 1.483 176.073 174.600 -0.017 0.000 0.975 216 S CA 0.632 58.815 58.200 -0.027 0.000 0.918 216 S CB 0.377 63.563 63.200 -0.023 0.000 0.772 216 S HN 0.474 nan 8.310 nan 0.000 0.531 217 G N 0.548 109.339 108.800 -0.014 0.000 3.575 217 G HA2 0.134 4.117 3.960 0.038 0.000 0.273 217 G HA3 0.134 4.117 3.960 0.038 0.000 0.273 217 G C 0.124 175.019 174.900 -0.009 0.000 1.053 217 G CA -0.293 44.801 45.100 -0.010 0.000 0.803 217 G HN 0.216 nan 8.290 nan 0.000 0.528 218 D N 0.700 121.094 120.400 -0.009 0.000 2.350 218 D HA -0.056 4.607 4.640 0.038 0.000 0.216 218 D C 2.357 178.651 176.300 -0.011 0.000 0.968 218 D CA 1.362 55.357 54.000 -0.007 0.000 0.894 218 D CB 0.225 41.022 40.800 -0.006 0.000 0.909 218 D HN 0.431 nan 8.370 nan 0.000 0.520 219 T N -2.913 111.632 114.554 -0.015 0.000 3.092 219 T HA 0.315 4.687 4.350 0.038 0.000 0.258 219 T C 1.265 175.949 174.700 -0.028 0.000 1.031 219 T CA -0.151 61.938 62.100 -0.018 0.000 0.925 219 T CB 0.390 69.249 68.868 -0.016 0.000 1.036 219 T HN -0.029 nan 8.240 nan 0.000 0.544 220 L N -0.406 120.801 121.223 -0.028 0.000 2.666 220 L HA 0.561 4.924 4.340 0.038 0.000 0.213 220 L C 2.024 178.872 176.870 -0.037 0.000 1.734 220 L CA -0.806 54.012 54.840 -0.038 0.000 2.979 220 L CB -0.224 41.814 42.059 -0.035 0.000 2.784 220 L HN -0.110 nan 8.230 nan 0.000 0.797 221 I N 0.198 120.748 120.570 -0.034 0.000 2.264 221 I HA -0.264 3.929 4.170 0.038 0.000 0.248 221 I C 2.251 178.359 176.117 -0.015 0.000 1.111 221 I CA 1.500 62.782 61.300 -0.031 0.000 1.382 221 I CB -0.301 37.678 38.000 -0.035 0.000 1.060 221 I HN 0.417 nan 8.210 nan 0.000 0.418 222 K N 0.143 120.540 120.400 -0.006 0.000 2.360 222 K HA -0.216 4.127 4.320 0.038 0.000 0.201 222 K C 1.453 178.049 176.600 -0.007 0.000 1.046 222 K CA 1.409 57.699 56.287 0.006 0.000 0.945 222 K CB -0.192 32.316 32.500 0.012 0.000 0.750 222 K HN 0.297 nan 8.250 nan 0.000 0.464 223 D N -0.205 120.184 120.400 -0.018 0.000 2.213 223 D HA -0.044 4.619 4.640 0.038 0.000 0.205 223 D C 1.570 177.850 176.300 -0.033 0.000 0.961 223 D CA 0.787 54.773 54.000 -0.023 0.000 0.853 223 D CB 0.191 40.977 40.800 -0.023 0.000 0.967 223 D HN 0.190 nan 8.370 nan 0.000 0.496 224 G N 0.035 108.812 108.800 -0.039 0.000 3.233 224 G HA2 0.270 4.253 3.960 0.038 0.000 0.234 224 G HA3 0.270 4.253 3.960 0.038 0.000 0.234 224 G C 0.332 175.191 174.900 -0.068 0.000 1.137 224 G CA 0.320 45.390 45.100 -0.050 0.000 0.763 224 G HN 0.232 nan 8.290 nan 0.000 0.549 225 V N -2.621 117.248 119.914 -0.076 0.000 2.850 225 V HA 0.736 4.878 4.120 0.038 0.000 0.315 225 V C -2.607 173.350 176.094 -0.229 0.000 1.064 225 V CA -2.859 59.353 62.300 -0.146 0.000 0.979 225 V CB 1.666 33.459 31.823 -0.050 0.000 1.039 225 V HN -0.096 nan 8.190 nan 0.000 0.452 226 P HA 0.139 nan 4.420 nan 0.000 0.266 226 P C 0.449 177.602 177.300 -0.244 0.000 1.193 226 P CA -0.100 62.756 63.100 -0.406 0.000 0.770 226 P CB 0.408 31.676 31.700 -0.720 0.000 0.836 227 K N 1.819 122.153 120.400 -0.110 0.000 2.362 227 K HA -0.136 4.207 4.320 0.038 0.000 0.200 227 K C 0.959 177.583 176.600 0.039 0.000 1.046 227 K CA 1.211 57.482 56.287 -0.026 0.000 0.952 227 K CB -0.334 32.158 32.500 -0.014 0.000 0.753 227 K HN 0.422 nan 8.250 nan 0.000 0.466 228 D N -0.359 120.074 120.400 0.055 0.000 2.182 228 D HA -0.140 4.523 4.640 0.038 0.000 0.201 228 D C 0.157 176.663 176.300 0.342 0.000 0.986 228 D CA 0.921 55.028 54.000 0.179 0.000 0.847 228 D CB -0.020 40.912 40.800 0.220 0.000 0.942 228 D HN 0.025 nan 8.370 nan 0.000 0.467 229 Y N 0.807 121.128 120.300 0.035 0.000 2.304 229 Y HA 0.299 4.872 4.550 0.038 0.000 0.327 229 Y C 0.975 176.917 175.900 0.070 0.000 1.209 229 Y CA -0.621 57.511 58.100 0.054 0.000 1.299 229 Y CB 0.405 38.886 38.460 0.035 0.000 1.249 229 Y HN -0.342 nan 8.280 nan 0.000 0.519 230 K N 1.860 122.413 120.400 0.255 0.000 2.185 230 K HA 0.587 4.930 4.320 0.038 0.000 0.269 230 K C -1.320 175.439 176.600 0.265 0.000 0.987 230 K CA -0.709 55.712 56.287 0.223 0.000 0.865 230 K CB 1.644 34.255 32.500 0.185 0.000 1.090 230 K HN 0.306 nan 8.250 nan 0.000 0.450 231 V N 2.286 122.313 119.914 0.188 0.000 2.407 231 V HA 0.423 4.565 4.120 0.038 0.000 0.291 231 V C -0.579 175.603 176.094 0.146 0.000 1.018 231 V CA -0.904 61.483 62.300 0.146 0.000 0.842 231 V CB 1.459 33.335 31.823 0.088 0.000 0.996 231 V HN 0.866 nan 8.190 nan 0.000 0.426 232 A N 4.791 127.726 122.820 0.191 0.000 2.277 232 A HA 0.751 5.094 4.320 0.038 0.000 0.318 232 A C -0.363 177.309 177.584 0.148 0.000 1.339 232 A CA -0.515 51.638 52.037 0.193 0.000 0.875 232 A CB 0.248 19.434 19.000 0.310 0.000 1.158 232 A HN 0.849 nan 8.150 nan 0.000 0.514 233 D N 1.359 121.808 120.400 0.083 0.000 2.493 233 D HA 0.656 5.319 4.640 0.038 0.000 0.239 233 D C -0.942 175.387 176.300 0.048 0.000 1.049 233 D CA -0.734 53.293 54.000 0.045 0.000 1.008 233 D CB 1.753 42.561 40.800 0.014 0.000 1.398 233 D HN 0.127 nan 8.370 nan 0.000 0.513 234 K N 0.381 120.808 120.400 0.045 0.000 2.613 234 K HA 0.342 4.685 4.320 0.038 0.000 0.248 234 K C -0.915 175.713 176.600 0.047 0.000 0.959 234 K CA -0.461 55.858 56.287 0.054 0.000 0.855 234 K CB 1.376 33.926 32.500 0.084 0.000 1.143 234 K HN 0.530 nan 8.250 nan 0.000 0.437 235 S N 1.273 116.991 115.700 0.030 0.000 2.669 235 S HA 0.887 5.380 4.470 0.038 0.000 0.270 235 S C 0.333 174.943 174.600 0.016 0.000 1.225 235 S CA -0.361 57.848 58.200 0.016 0.000 0.991 235 S CB 1.498 64.698 63.200 -0.001 0.000 0.987 235 S HN 0.713 nan 8.310 nan 0.000 0.552 236 G N -0.706 108.089 108.800 -0.008 0.000 2.720 236 G HA2 0.562 4.545 3.960 0.038 0.000 0.295 236 G HA3 0.562 4.545 3.960 0.038 0.000 0.295 236 G C -1.993 172.873 174.900 -0.057 0.000 1.437 236 G CA -0.705 44.379 45.100 -0.026 0.000 0.886 236 G HN 0.779 nan 8.290 nan 0.000 0.509 237 Q N 0.141 119.901 119.800 -0.066 0.000 2.371 237 Q HA 0.573 4.935 4.340 0.038 0.000 0.244 237 Q C -0.435 175.514 176.000 -0.084 0.000 0.882 237 Q CA -0.665 55.092 55.803 -0.075 0.000 0.866 237 Q CB 1.705 30.402 28.738 -0.067 0.000 1.399 237 Q HN 1.048 nan 8.270 nan 0.000 0.432 238 A N 3.310 126.077 122.820 -0.089 0.000 2.272 238 A HA 0.406 4.749 4.320 0.038 0.000 0.275 238 A C 0.795 178.346 177.584 -0.056 0.000 1.096 238 A CA -0.338 51.651 52.037 -0.080 0.000 0.822 238 A CB 0.304 19.262 19.000 -0.070 0.000 1.088 238 A HN 0.942 nan 8.150 nan 0.000 0.495 239 I N -0.191 120.330 120.570 -0.082 0.000 2.546 239 I HA -0.085 4.108 4.170 0.038 0.000 0.255 239 I C 1.241 177.360 176.117 0.003 0.000 1.163 239 I CA 1.505 62.756 61.300 -0.081 0.000 1.457 239 I CB -0.300 37.572 38.000 -0.214 0.000 1.092 239 I HN 0.795 nan 8.210 nan 0.000 0.434 240 T N -3.783 110.829 114.554 0.098 0.000 2.950 240 T HA 0.375 4.748 4.350 0.038 0.000 0.288 240 T C -0.022 174.855 174.700 0.295 0.000 1.035 240 T CA -0.541 61.640 62.100 0.135 0.000 1.028 240 T CB 1.237 70.254 68.868 0.249 0.000 1.109 240 T HN 0.197 nan 8.240 nan 0.000 0.514 241 Y N -0.185 120.200 120.300 0.142 0.000 3.396 241 Y HA -0.156 4.418 4.550 0.040 0.000 0.214 241 Y C 1.503 177.478 175.900 0.125 0.000 1.203 241 Y CA 0.758 58.953 58.100 0.158 0.000 1.401 241 Y CB -2.580 36.043 38.460 0.271 0.000 1.409 241 Y HN 1.469 nan 8.280 nan 0.000 0.594 242 A N -1.330 121.567 122.820 0.129 0.000 2.771 242 A HA -0.274 4.069 4.320 0.038 0.000 0.294 242 A C 0.895 178.536 177.584 0.094 0.000 1.500 242 A CA 1.046 53.137 52.037 0.091 0.000 0.829 242 A CB -1.692 17.365 19.000 0.095 0.000 0.998 242 A HN 0.668 nan 8.150 nan 0.000 0.526 243 S N -0.242 115.513 115.700 0.092 0.000 2.560 243 S HA 0.339 4.832 4.470 0.038 0.000 0.323 243 S C 0.395 174.967 174.600 -0.046 0.000 1.191 243 S CA 0.296 58.499 58.200 0.005 0.000 1.231 243 S CB 0.024 63.167 63.200 -0.095 0.000 1.224 243 S HN 0.667 nan 8.310 nan 0.000 0.545 244 R N 3.541 124.020 120.500 -0.034 0.000 2.480 244 R HA 0.482 4.845 4.340 0.038 0.000 0.306 244 R C -0.975 175.291 176.300 -0.058 0.000 0.958 244 R CA -0.423 55.648 56.100 -0.048 0.000 0.861 244 R CB 0.438 30.721 30.300 -0.029 0.000 1.171 244 R HN 0.414 nan 8.270 nan 0.000 0.445 245 N N 1.766 120.431 118.700 -0.058 0.000 2.469 245 N HA 0.454 5.217 4.740 0.038 0.000 0.286 245 N C -1.673 173.846 175.510 0.014 0.000 1.275 245 N CA -0.707 52.343 53.050 0.000 0.000 0.790 245 N CB 1.843 40.306 38.487 -0.041 0.000 1.446 245 N HN 0.505 nan 8.380 nan 0.000 0.501 246 D N -0.057 120.368 120.400 0.041 0.000 2.937 246 D HA 0.390 5.053 4.640 0.038 0.000 0.215 246 D C -1.606 174.679 176.300 -0.025 0.000 1.274 246 D CA -0.380 53.621 54.000 0.001 0.000 0.869 246 D CB 1.588 42.371 40.800 -0.028 0.000 1.675 246 D HN 0.258 nan 8.370 nan 0.000 0.538 247 V N 0.350 120.251 119.914 -0.021 0.000 2.638 247 V HA 1.074 5.216 4.120 0.038 0.000 0.306 247 V C -0.717 175.309 176.094 -0.114 0.000 1.052 247 V CA -0.507 61.750 62.300 -0.072 0.000 0.885 247 V CB 1.055 32.901 31.823 0.039 0.000 0.999 247 V HN 0.773 nan 8.190 nan 0.000 0.424 248 A N 3.802 126.482 122.820 -0.234 0.000 2.594 248 A HA 0.932 5.275 4.320 0.038 0.000 0.291 248 A C -1.617 175.672 177.584 -0.492 0.000 1.105 248 A CA -0.617 51.274 52.037 -0.243 0.000 0.694 248 A CB 1.767 20.707 19.000 -0.099 0.000 1.291 248 A HN 0.886 nan 8.150 nan 0.000 0.410 249 F N 0.744 120.631 119.950 -0.105 0.000 2.426 249 F HA 0.533 5.082 4.527 0.038 0.000 0.348 249 F C 0.008 175.589 175.800 -0.364 0.000 1.124 249 F CA -0.451 57.392 58.000 -0.260 0.000 1.008 249 F CB 2.199 41.073 39.000 -0.210 0.000 1.139 249 F HN 0.280 nan 8.300 nan 0.000 0.452 250 V N 4.355 124.054 119.914 -0.359 0.000 2.398 250 V HA 0.288 4.431 4.120 0.038 0.000 0.286 250 V C -0.954 174.812 176.094 -0.546 0.000 1.026 250 V CA -1.039 61.089 62.300 -0.287 0.000 0.868 250 V CB 1.063 32.794 31.823 -0.154 0.000 0.982 250 V HN 0.497 nan 8.190 nan 0.000 0.443 251 Y N 5.379 125.606 120.300 -0.121 0.000 2.478 251 Y HA 0.436 5.009 4.550 0.037 0.000 0.329 251 Y C -2.309 173.360 175.900 -0.385 0.000 0.967 251 Y CA -2.866 55.118 58.100 -0.193 0.000 1.255 251 Y CB 1.164 39.563 38.460 -0.102 0.000 1.103 251 Y HN 0.492 nan 8.280 nan 0.000 0.497 252 P HA -0.063 nan 4.420 nan 0.000 0.268 252 P C -0.157 176.951 177.300 -0.320 0.000 1.205 252 P CA -0.432 62.084 63.100 -0.974 0.000 0.771 252 P CB 0.709 32.016 31.700 -0.654 0.000 0.858 253 K N 2.755 123.085 120.400 -0.117 0.000 2.419 253 K HA 0.134 4.477 4.320 0.038 0.000 0.282 253 K C 1.115 177.718 176.600 0.005 0.000 1.056 253 K CA 1.227 57.533 56.287 0.031 0.000 1.035 253 K CB -0.985 31.592 32.500 0.127 0.000 0.921 253 K HN 0.811 nan 8.250 nan 0.000 0.472 254 G N 2.979 111.777 108.800 -0.004 0.000 2.284 254 G HA2 -0.214 3.769 3.960 0.038 0.000 0.201 254 G HA3 -0.214 3.769 3.960 0.038 0.000 0.201 254 G C -0.065 174.828 174.900 -0.011 0.000 0.998 254 G CA 0.045 45.143 45.100 -0.003 0.000 0.651 254 G HN 0.604 nan 8.290 nan 0.000 0.489 255 Q N 0.716 120.501 119.800 -0.024 0.000 2.337 255 Q HA 0.653 5.016 4.340 0.038 0.000 0.266 255 Q C 1.211 177.233 176.000 0.037 0.000 1.023 255 Q CA 0.085 55.880 55.803 -0.013 0.000 0.829 255 Q CB 1.566 30.273 28.738 -0.051 0.000 1.306 255 Q HN 0.362 nan 8.270 nan 0.000 0.449 256 S N 1.649 117.374 115.700 0.043 0.000 2.503 256 S HA 0.128 4.621 4.470 0.038 0.000 0.215 256 S C -0.158 174.537 174.600 0.158 0.000 1.003 256 S CA -0.172 58.072 58.200 0.073 0.000 0.910 256 S CB 0.246 63.450 63.200 0.007 0.000 0.790 256 S HN 0.563 nan 8.310 nan 0.000 0.514 257 E N 3.484 123.737 120.200 0.087 0.000 2.331 257 E HA 0.423 4.796 4.350 0.038 0.000 0.272 257 E C -2.440 174.155 176.600 -0.009 0.000 1.036 257 E CA -2.169 54.262 56.400 0.052 0.000 0.864 257 E CB 0.657 30.355 29.700 -0.003 0.000 1.035 257 E HN 0.272 nan 8.360 nan 0.000 0.408 258 P HA 0.319 nan 4.420 nan 0.000 0.283 258 P C -0.594 176.525 177.300 -0.302 0.000 1.278 258 P CA -0.538 62.305 63.100 -0.428 0.000 0.834 258 P CB 1.109 32.502 31.700 -0.512 0.000 1.150 259 I N 0.767 121.094 120.570 -0.406 0.000 2.328 259 I HA 0.160 4.353 4.170 0.038 0.000 0.287 259 I C 0.106 176.004 176.117 -0.365 0.000 1.012 259 I CA -1.017 60.022 61.300 -0.434 0.000 1.195 259 I CB 1.481 39.109 38.000 -0.619 0.000 1.350 259 I HN -0.014 nan 8.210 nan 0.000 0.464 260 V N 7.500 127.242 119.914 -0.288 0.000 2.479 260 V HA 0.077 4.220 4.120 0.038 0.000 0.281 260 V C -0.088 175.816 176.094 -0.316 0.000 1.031 260 V CA -0.103 61.992 62.300 -0.342 0.000 1.038 260 V CB 0.896 32.615 31.823 -0.174 0.000 0.981 260 V HN 0.404 nan 8.190 nan 0.000 0.478 261 L N 7.189 128.213 121.223 -0.331 0.000 2.372 261 L HA 0.648 5.011 4.340 0.038 0.000 0.274 261 L C -0.596 176.149 176.870 -0.209 0.000 0.988 261 L CA 0.030 54.730 54.840 -0.234 0.000 0.833 261 L CB 1.895 43.831 42.059 -0.204 0.000 1.236 261 L HN 0.386 nan 8.230 nan 0.000 0.410 262 V N 7.085 126.890 119.914 -0.183 0.000 2.334 262 V HA 0.479 4.622 4.120 0.038 0.000 0.281 262 V C -0.049 175.824 176.094 -0.368 0.000 1.016 262 V CA -0.258 61.859 62.300 -0.305 0.000 0.832 262 V CB 1.377 32.982 31.823 -0.362 0.000 0.999 262 V HN 0.608 nan 8.190 nan 0.000 0.439 263 I N 5.932 126.317 120.570 -0.308 0.000 2.390 263 I HA 0.465 4.657 4.170 0.038 0.000 0.283 263 I C -0.627 175.431 176.117 -0.097 0.000 1.016 263 I CA -0.049 61.120 61.300 -0.217 0.000 1.151 263 I CB 0.982 38.910 38.000 -0.119 0.000 1.293 263 I HN 0.413 nan 8.210 nan 0.000 0.458 264 F N 4.197 123.883 119.950 -0.440 0.000 2.443 264 F HA 0.562 5.114 4.527 0.040 0.000 0.335 264 F C 0.530 175.907 175.800 -0.706 0.000 1.104 264 F CA -0.785 56.831 58.000 -0.640 0.000 1.013 264 F CB 2.435 40.833 39.000 -1.004 0.000 1.136 264 F HN 0.348 nan 8.300 nan 0.000 0.470 265 T N 0.618 115.081 114.554 -0.151 0.000 2.900 265 T HA 0.638 5.010 4.350 0.038 0.000 0.303 265 T C -1.230 173.609 174.700 0.232 0.000 1.142 265 T CA -0.833 61.306 62.100 0.065 0.000 1.007 265 T CB 2.413 71.304 68.868 0.039 0.000 1.156 265 T HN 0.691 nan 8.240 nan 0.000 0.490 266 N N 0.225 119.154 118.700 0.381 0.000 2.934 266 N HA 0.586 5.349 4.740 0.038 0.000 0.253 266 N C -1.571 174.174 175.510 0.393 0.000 1.466 266 N CA -1.006 52.243 53.050 0.331 0.000 0.858 266 N CB 1.451 40.103 38.487 0.274 0.000 1.459 266 N HN 0.783 nan 8.380 nan 0.000 0.532 267 K N -1.119 119.510 120.400 0.381 0.000 2.261 267 K HA 0.437 4.779 4.320 0.038 0.000 0.242 267 K C -0.426 176.430 176.600 0.426 0.000 1.083 267 K CA -0.747 55.751 56.287 0.351 0.000 0.880 267 K CB 1.242 33.870 32.500 0.214 0.000 1.353 267 K HN 0.508 nan 8.250 nan 0.000 0.486 268 D N 0.257 120.856 120.400 0.333 0.000 2.346 268 D HA 0.018 4.681 4.640 0.038 0.000 0.206 268 D C -0.400 176.097 176.300 0.328 0.000 1.001 268 D CA 0.753 54.949 54.000 0.326 0.000 0.871 268 D CB 0.343 41.290 40.800 0.245 0.000 0.943 268 D HN 0.265 nan 8.370 nan 0.000 0.518 269 N N 0.988 119.821 118.700 0.222 0.000 2.314 269 N HA 0.061 4.823 4.740 0.038 0.000 0.304 269 N C 0.839 176.169 175.510 -0.300 0.000 1.073 269 N CA -0.336 52.737 53.050 0.039 0.000 0.822 269 N CB 2.799 41.289 38.487 0.006 0.000 1.280 269 N HN -0.122 nan 8.380 nan 0.000 0.489 270 K N 0.949 120.928 120.400 -0.701 0.000 2.074 270 K HA -0.149 4.194 4.320 0.038 0.000 0.209 270 K C 1.089 177.367 176.600 -0.536 0.000 1.048 270 K CA 1.832 57.407 56.287 -1.187 0.000 0.926 270 K CB 0.032 32.117 32.500 -0.691 0.000 0.713 270 K HN 0.562 nan 8.250 nan 0.000 0.444 271 S N 0.060 115.597 115.700 -0.271 0.000 2.614 271 S HA 0.115 4.608 4.470 0.038 0.000 0.230 271 S C -0.448 174.102 174.600 -0.084 0.000 0.952 271 S CA -0.710 57.404 58.200 -0.143 0.000 0.949 271 S CB 0.054 63.200 63.200 -0.090 0.000 0.786 271 S HN 0.133 nan 8.310 nan 0.000 0.478 272 D N 3.820 124.174 120.400 -0.076 0.000 2.424 272 D HA 0.165 4.828 4.640 0.038 0.000 0.244 272 D C 0.204 176.507 176.300 0.005 0.000 1.134 272 D CA 0.260 54.254 54.000 -0.010 0.000 0.881 272 D CB 0.891 41.713 40.800 0.037 0.000 1.191 272 D HN 0.595 nan 8.370 nan 0.000 0.445 273 K N 2.281 122.689 120.400 0.014 0.000 2.143 273 K HA 0.578 4.921 4.320 0.038 0.000 0.272 273 K C -2.539 174.082 176.600 0.036 0.000 1.001 273 K CA -1.590 54.706 56.287 0.016 0.000 0.915 273 K CB 1.420 33.925 32.500 0.009 0.000 1.047 273 K HN 0.134 nan 8.250 nan 0.000 0.458 274 P HA 0.132 nan 4.420 nan 0.000 0.283 274 P C -1.272 176.047 177.300 0.033 0.000 1.271 274 P CA -0.667 62.456 63.100 0.038 0.000 0.841 274 P CB 0.886 32.598 31.700 0.021 0.000 1.122 275 N N 0.951 119.674 118.700 0.038 0.000 2.443 275 N HA 0.110 4.873 4.740 0.038 0.000 0.269 275 N C 0.278 175.765 175.510 -0.037 0.000 0.985 275 N CA -0.187 52.889 53.050 0.044 0.000 0.921 275 N CB 0.672 39.257 38.487 0.164 0.000 1.195 275 N HN 0.115 nan 8.380 nan 0.000 0.492 276 D N 1.752 122.133 120.400 -0.031 0.000 2.182 276 D HA -0.117 4.546 4.640 0.038 0.000 0.201 276 D C 1.300 177.542 176.300 -0.096 0.000 0.986 276 D CA 0.987 54.952 54.000 -0.059 0.000 0.847 276 D CB 0.435 41.215 40.800 -0.033 0.000 0.942 276 D HN 0.440 nan 8.370 nan 0.000 0.467 277 K N 0.475 120.834 120.400 -0.068 0.000 2.286 277 K HA -0.129 4.214 4.320 0.038 0.000 0.203 277 K C 1.927 178.365 176.600 -0.271 0.000 1.045 277 K CA 0.191 56.435 56.287 -0.071 0.000 0.935 277 K CB -0.459 32.086 32.500 0.075 0.000 0.737 277 K HN 0.228 nan 8.250 nan 0.000 0.460 278 L N 0.601 121.500 121.223 -0.541 0.000 2.046 278 L HA -0.130 4.233 4.340 0.038 0.000 0.208 278 L C 1.858 178.514 176.870 -0.356 0.000 1.077 278 L CA 1.475 55.830 54.840 -0.808 0.000 0.747 278 L CB -0.342 41.222 42.059 -0.825 0.000 0.896 278 L HN -0.015 nan 8.230 nan 0.000 0.432 279 I N -0.934 119.504 120.570 -0.221 0.000 2.286 279 I HA -0.184 4.009 4.170 0.038 0.000 0.245 279 I C 2.746 178.795 176.117 -0.113 0.000 1.104 279 I CA 1.517 62.734 61.300 -0.138 0.000 1.397 279 I CB -0.871 37.072 38.000 -0.096 0.000 1.072 279 I HN 0.325 nan 8.210 nan 0.000 0.417 280 S N 0.260 115.897 115.700 -0.105 0.000 2.359 280 S HA -0.270 4.223 4.470 0.038 0.000 0.223 280 S C 2.054 176.611 174.600 -0.071 0.000 1.039 280 S CA 1.883 60.039 58.200 -0.073 0.000 1.042 280 S CB -0.263 62.903 63.200 -0.057 0.000 0.915 280 S HN 0.496 nan 8.310 nan 0.000 0.439 281 E N -0.589 119.559 120.200 -0.086 0.000 2.204 281 E HA -0.066 4.307 4.350 0.038 0.000 0.194 281 E C 2.031 178.588 176.600 -0.071 0.000 0.989 281 E CA 1.344 57.708 56.400 -0.060 0.000 0.824 281 E CB -0.157 29.531 29.700 -0.020 0.000 0.756 281 E HN 0.526 nan 8.360 nan 0.000 0.477 282 T N 0.570 115.065 114.554 -0.098 0.000 2.904 282 T HA -0.074 4.299 4.350 0.038 0.000 0.267 282 T C 1.916 176.574 174.700 -0.069 0.000 1.059 282 T CA 0.982 63.026 62.100 -0.092 0.000 1.137 282 T CB -0.036 68.773 68.868 -0.098 0.000 0.879 282 T HN 0.202 nan 8.240 nan 0.000 0.467 283 A N 1.740 124.523 122.820 -0.061 0.000 1.930 283 A HA -0.050 4.293 4.320 0.038 0.000 0.217 283 A C 2.197 179.764 177.584 -0.027 0.000 1.175 283 A CA 1.805 53.819 52.037 -0.039 0.000 0.627 283 A CB -0.475 18.500 19.000 -0.041 0.000 0.815 283 A HN 0.494 nan 8.150 nan 0.000 0.443 284 K N 0.047 120.421 120.400 -0.043 0.000 2.032 284 K HA -0.134 4.208 4.320 0.038 0.000 0.209 284 K C 2.115 178.692 176.600 -0.038 0.000 1.048 284 K CA 1.897 58.157 56.287 -0.045 0.000 0.927 284 K CB -0.237 32.235 32.500 -0.048 0.000 0.712 284 K HN 0.400 nan 8.250 nan 0.000 0.441 285 S N 0.377 116.049 115.700 -0.047 0.000 2.355 285 S HA -0.100 4.393 4.470 0.038 0.000 0.222 285 S C 1.967 176.538 174.600 -0.049 0.000 1.031 285 S CA 1.289 59.454 58.200 -0.058 0.000 0.993 285 S CB -0.175 62.974 63.200 -0.085 0.000 0.859 285 S HN 0.151 nan 8.310 nan 0.000 0.453 286 V N 2.183 122.078 119.914 -0.030 0.000 2.490 286 V HA -0.132 4.010 4.120 0.038 0.000 0.250 286 V C 2.205 178.362 176.094 0.104 0.000 1.061 286 V CA 1.265 63.572 62.300 0.012 0.000 1.064 286 V CB -0.612 31.237 31.823 0.043 0.000 0.670 286 V HN 0.442 nan 8.190 nan 0.000 0.461 287 M N -0.512 119.161 119.600 0.122 0.000 2.460 287 M HA -0.049 4.454 4.480 0.038 0.000 0.263 287 M C 1.903 178.294 176.300 0.151 0.000 1.071 287 M CA 1.162 56.600 55.300 0.229 0.000 1.096 287 M CB -0.972 31.732 32.600 0.173 0.000 1.408 287 M HN 0.301 nan 8.290 nan 0.000 0.463 288 K N 0.229 120.644 120.400 0.025 0.000 2.442 288 K HA -0.083 4.260 4.320 0.038 0.000 0.198 288 K C 1.356 177.897 176.600 -0.098 0.000 1.042 288 K CA 0.665 56.936 56.287 -0.027 0.000 0.958 288 K CB -0.010 32.459 32.500 -0.052 0.000 0.766 288 K HN 0.391 nan 8.250 nan 0.000 0.474 289 E N -0.168 119.897 120.200 -0.225 0.000 2.385 289 E HA 0.083 4.456 4.350 0.038 0.000 0.194 289 E C 0.449 176.664 176.600 -0.641 0.000 1.013 289 E CA 0.331 56.436 56.400 -0.492 0.000 0.866 289 E CB 0.103 29.341 29.700 -0.770 0.000 0.832 289 E HN 0.153 nan 8.360 nan 0.000 0.500 290 F N 0.000 119.945 119.950 -0.009 0.000 2.286 290 F HA 0.000 4.550 4.527 0.038 0.000 0.279 290 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 290 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574