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 2jbp_1_E DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GXXAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX XXXPYYVAPE VLGPEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSNXXXXXXP GMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE ED 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.078 177.300 -0.370 0.000 1.155 44 P CA 0.000 62.966 63.100 -0.223 0.000 0.800 44 P CB 0.000 31.626 31.700 -0.124 0.000 0.726 45 Q N 0.412 120.070 119.800 -0.237 0.000 2.326 45 Q HA 0.379 4.719 4.340 -0.000 0.000 0.314 45 Q C -0.819 175.038 176.000 -0.239 0.000 1.091 45 Q CA 0.895 56.612 55.803 -0.144 0.000 0.974 45 Q CB 0.075 28.831 28.738 0.030 0.000 1.220 45 Q HN 0.227 nan 8.270 nan 0.000 0.398 46 F N -0.151 119.852 119.950 0.088 0.000 2.569 46 F HA 0.205 4.732 4.527 -0.000 0.000 0.312 46 F C -0.202 175.672 175.800 0.123 0.000 1.109 46 F CA -1.272 56.795 58.000 0.112 0.000 0.919 46 F CB 1.766 40.806 39.000 0.066 0.000 1.211 46 F HN 0.586 nan 8.300 nan 0.000 0.446 47 H N 2.389 121.602 119.070 0.238 0.000 2.855 47 H HA 0.285 4.841 4.556 -0.000 0.000 0.238 47 H C -0.559 174.830 175.328 0.101 0.000 1.847 47 H CA 0.017 56.146 56.048 0.134 0.000 1.368 47 H CB 0.555 30.382 29.762 0.109 0.000 1.758 47 H HN 0.221 nan 8.280 nan 0.000 0.546 48 V N 3.816 123.785 119.914 0.092 0.000 2.347 48 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 48 V C -0.650 175.459 176.094 0.025 0.000 1.021 48 V CA -0.709 61.632 62.300 0.068 0.000 0.847 48 V CB 0.569 32.436 31.823 0.074 0.000 0.990 48 V HN 0.417 nan 8.190 nan 0.000 0.444 49 K N 4.267 124.690 120.400 0.037 0.000 2.211 49 K HA 0.526 4.846 4.320 -0.000 0.000 0.237 49 K C 0.315 176.966 176.600 0.085 0.000 1.002 49 K CA -0.315 55.991 56.287 0.032 0.000 0.885 49 K CB 1.711 34.217 32.500 0.009 0.000 1.136 49 K HN 0.783 nan 8.250 nan 0.000 0.448 50 S N -0.381 115.387 115.700 0.113 0.000 2.606 50 S HA 0.344 4.814 4.470 -0.000 0.000 0.257 50 S C 0.496 175.270 174.600 0.290 0.000 1.327 50 S CA -0.163 58.133 58.200 0.160 0.000 0.984 50 S CB 0.698 63.987 63.200 0.148 0.000 0.941 50 S HN 0.654 nan 8.310 nan 0.000 0.576 51 G N -0.350 108.574 108.800 0.206 0.000 2.601 51 G HA2 0.544 4.504 3.960 -0.000 0.000 0.317 51 G HA3 0.544 4.504 3.960 -0.000 0.000 0.317 51 G C -0.929 173.893 174.900 -0.130 0.000 1.246 51 G CA -0.999 44.216 45.100 0.191 0.000 1.012 51 G HN 0.750 nan 8.290 nan 0.000 0.494 52 L N -0.126 120.750 121.223 -0.577 0.000 2.410 52 L HA 0.388 4.727 4.340 -0.000 0.000 0.273 52 L C 0.137 176.656 176.870 -0.585 0.000 1.152 52 L CA -0.265 53.883 54.840 -1.154 0.000 0.855 52 L CB 1.254 42.564 42.059 -1.248 0.000 1.129 52 L HN 0.458 nan 8.230 nan 0.000 0.463 53 Q N 5.013 124.499 119.800 -0.523 0.000 2.626 53 Q HA 0.346 4.686 4.340 -0.000 0.000 0.239 53 Q C -0.886 174.923 176.000 -0.320 0.000 1.101 53 Q CA -0.432 55.177 55.803 -0.323 0.000 0.918 53 Q CB -0.065 28.539 28.738 -0.223 0.000 1.151 53 Q HN 0.545 nan 8.270 nan 0.000 0.531 54 I N 2.961 123.352 120.570 -0.298 0.000 2.872 54 I HA -0.104 4.066 4.170 -0.000 0.000 0.287 54 I C 0.624 176.590 176.117 -0.252 0.000 1.197 54 I CA 0.676 61.816 61.300 -0.266 0.000 1.390 54 I CB -0.304 37.583 38.000 -0.188 0.000 1.400 54 I HN 0.408 nan 8.210 nan 0.000 0.544 55 K N 6.350 126.525 120.400 -0.376 0.000 2.298 55 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 55 K C 0.628 177.132 176.600 -0.160 0.000 1.032 55 K CA -0.231 55.837 56.287 -0.366 0.000 0.958 55 K CB 1.238 33.264 32.500 -0.790 0.000 0.978 55 K HN 0.337 nan 8.250 nan 0.000 0.472 56 K N 1.030 121.399 120.400 -0.051 0.000 2.367 56 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 56 K C 0.676 177.325 176.600 0.082 0.000 1.060 56 K CA -0.027 56.274 56.287 0.024 0.000 1.022 56 K CB 0.236 32.735 32.500 -0.002 0.000 0.894 56 K HN 0.655 nan 8.250 nan 0.000 0.540 57 N N 0.846 119.607 118.700 0.101 0.000 2.207 57 N HA -0.020 4.720 4.740 -0.000 0.000 0.223 57 N C 0.015 175.625 175.510 0.167 0.000 1.339 57 N CA 0.085 53.205 53.050 0.116 0.000 0.889 57 N CB 0.390 38.943 38.487 0.109 0.000 1.128 57 N HN -0.079 nan 8.380 nan 0.000 0.456 58 A N -0.496 122.389 122.820 0.109 0.000 2.313 58 A HA 0.217 4.537 4.320 -0.000 0.000 0.261 58 A C 1.261 178.868 177.584 0.038 0.000 1.090 58 A CA -0.592 51.494 52.037 0.082 0.000 0.807 58 A CB 0.138 19.163 19.000 0.041 0.000 1.055 58 A HN 0.707 nan 8.150 nan 0.000 0.492 59 I N 1.205 121.746 120.570 -0.049 0.000 2.277 59 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 59 I C 2.076 178.096 176.117 -0.162 0.000 1.094 59 I CA 1.434 62.552 61.300 -0.303 0.000 1.393 59 I CB -0.455 37.418 38.000 -0.210 0.000 1.078 59 I HN 0.720 nan 8.210 nan 0.000 0.417 60 I N -0.798 119.744 120.570 -0.046 0.000 2.163 60 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 60 I C 1.707 177.804 176.117 -0.033 0.000 1.085 60 I CA 2.062 63.357 61.300 -0.008 0.000 1.347 60 I CB -1.553 36.451 38.000 0.006 0.000 1.044 60 I HN 0.114 nan 8.210 nan 0.000 0.408 61 D N 1.096 121.478 120.400 -0.030 0.000 2.453 61 D HA -0.246 4.394 4.640 -0.000 0.000 0.204 61 D C 1.592 177.847 176.300 -0.074 0.000 1.015 61 D CA 1.758 55.741 54.000 -0.028 0.000 0.950 61 D CB -0.223 40.583 40.800 0.010 0.000 0.874 61 D HN 0.634 nan 8.370 nan 0.000 0.464 62 D N -2.732 117.579 120.400 -0.147 0.000 2.318 62 D HA 0.023 4.663 4.640 -0.000 0.000 0.294 62 D C -0.341 175.619 176.300 -0.567 0.000 1.091 62 D CA 0.107 53.898 54.000 -0.348 0.000 0.883 62 D CB 1.081 41.646 40.800 -0.391 0.000 1.545 62 D HN 0.141 nan 8.370 nan 0.000 0.513 63 Y N 0.746 121.039 120.300 -0.013 0.000 2.477 63 Y HA 0.296 4.846 4.550 -0.000 0.000 0.347 63 Y C 0.279 176.226 175.900 0.078 0.000 0.981 63 Y CA -1.080 57.054 58.100 0.057 0.000 1.033 63 Y CB 1.425 39.914 38.460 0.049 0.000 1.245 63 Y HN -0.442 nan 8.280 nan 0.000 0.455 64 K N 2.792 123.372 120.400 0.299 0.000 2.351 64 K HA 0.182 4.502 4.320 -0.000 0.000 0.287 64 K C -1.076 175.708 176.600 0.306 0.000 1.068 64 K CA 0.142 56.587 56.287 0.263 0.000 0.998 64 K CB 0.034 32.696 32.500 0.271 0.000 0.968 64 K HN 0.576 nan 8.250 nan 0.000 0.464 65 V N 5.350 125.382 119.914 0.196 0.000 2.368 65 V HA 0.070 4.190 4.120 -0.000 0.000 0.266 65 V C 1.117 177.306 176.094 0.157 0.000 1.045 65 V CA -0.394 62.006 62.300 0.166 0.000 0.899 65 V CB 0.812 32.704 31.823 0.116 0.000 1.006 65 V HN 0.884 nan 8.190 nan 0.000 0.470 66 T N 1.803 116.471 114.554 0.190 0.000 2.902 66 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 66 T C 0.885 175.653 174.700 0.114 0.000 1.048 66 T CA 0.226 62.421 62.100 0.159 0.000 0.941 66 T CB 1.730 70.733 68.868 0.225 0.000 1.432 66 T HN 0.526 nan 8.240 nan 0.000 0.586 67 S N -1.145 114.613 115.700 0.098 0.000 2.780 67 S HA 0.204 4.674 4.470 -0.000 0.000 0.248 67 S C 0.400 175.043 174.600 0.071 0.000 1.036 67 S CA -0.440 57.807 58.200 0.078 0.000 1.061 67 S CB -0.439 62.800 63.200 0.066 0.000 1.037 67 S HN 0.729 nan 8.310 nan 0.000 0.584 68 Q N 2.696 122.546 119.800 0.084 0.000 2.325 68 Q HA 0.187 4.527 4.340 -0.000 0.000 0.256 68 Q C -0.675 175.361 176.000 0.059 0.000 1.142 68 Q CA -0.068 55.780 55.803 0.074 0.000 0.902 68 Q CB 0.426 29.221 28.738 0.094 0.000 1.350 68 Q HN 0.289 nan 8.270 nan 0.000 0.449 69 V N 6.535 126.479 119.914 0.051 0.000 2.506 69 V HA -0.157 3.963 4.120 -0.000 0.000 0.296 69 V C 1.234 177.352 176.094 0.041 0.000 1.004 69 V CA 0.825 63.151 62.300 0.043 0.000 1.150 69 V CB 0.168 32.016 31.823 0.041 0.000 0.911 69 V HN 0.816 nan 8.190 nan 0.000 0.476 70 L N 4.604 125.848 121.223 0.035 0.000 2.685 70 L HA 0.478 4.818 4.340 -0.000 0.000 0.233 70 L C 0.817 177.710 176.870 0.037 0.000 1.173 70 L CA 0.466 55.325 54.840 0.032 0.000 0.961 70 L CB -0.013 42.057 42.059 0.019 0.000 1.217 70 L HN 0.962 nan 8.230 nan 0.000 0.478 71 G N 0.319 109.144 108.800 0.040 0.000 2.307 71 G HA2 0.086 4.046 3.960 -0.000 0.000 0.348 71 G HA3 0.086 4.046 3.960 -0.000 0.000 0.348 71 G C -1.710 173.219 174.900 0.047 0.000 1.603 71 G CA -0.799 44.328 45.100 0.045 0.000 0.961 71 G HN -0.115 nan 8.290 nan 0.000 0.686 72 L N 2.917 124.170 121.223 0.049 0.000 2.679 72 L HA 0.669 5.009 4.340 -0.000 0.000 0.238 72 L C 1.145 178.052 176.870 0.061 0.000 1.330 72 L CA 0.634 55.505 54.840 0.051 0.000 0.935 72 L CB 0.243 42.329 42.059 0.046 0.000 1.243 72 L HN 1.076 nan 8.230 nan 0.000 0.484 73 G N 0.618 109.461 108.800 0.071 0.000 2.421 73 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.238 73 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.238 73 G C 0.842 175.806 174.900 0.105 0.000 1.544 73 G CA 0.535 45.690 45.100 0.090 0.000 1.044 73 G HN 0.496 nan 8.290 nan 0.000 0.537 74 I N 0.156 120.812 120.570 0.143 0.000 2.206 74 I HA 0.060 4.230 4.170 -0.000 0.000 0.239 74 I C 0.526 176.699 176.117 0.093 0.000 1.078 74 I CA 0.357 61.758 61.300 0.168 0.000 1.367 74 I CB -0.423 37.756 38.000 0.299 0.000 1.078 74 I HN 0.291 nan 8.210 nan 0.000 0.413 75 N N 1.754 120.498 118.700 0.073 0.000 2.439 75 N HA 0.403 5.143 4.740 -0.000 0.000 0.249 75 N C 0.534 176.060 175.510 0.026 0.000 1.003 75 N CA 0.579 53.650 53.050 0.034 0.000 0.942 75 N CB 1.017 39.516 38.487 0.021 0.000 1.115 75 N HN 0.628 nan 8.380 nan 0.000 0.505 76 G N 2.935 111.744 108.800 0.015 0.000 2.527 76 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 76 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 76 G C -0.537 174.376 174.900 0.022 0.000 1.175 76 G CA 0.160 45.264 45.100 0.007 0.000 0.962 76 G HN 0.590 nan 8.290 nan 0.000 0.560 77 K N -1.619 118.793 120.400 0.019 0.000 2.213 77 K HA 0.757 5.077 4.320 -0.000 0.000 0.254 77 K C -1.040 175.576 176.600 0.027 0.000 1.062 77 K CA -0.765 55.539 56.287 0.029 0.000 0.884 77 K CB 2.107 34.626 32.500 0.030 0.000 1.437 77 K HN 0.541 nan 8.250 nan 0.000 0.464 78 V N 2.144 122.076 119.914 0.030 0.000 2.604 78 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 78 V C -0.627 175.481 176.094 0.022 0.000 1.043 78 V CA -0.901 61.413 62.300 0.023 0.000 0.888 78 V CB 1.345 33.186 31.823 0.029 0.000 0.995 78 V HN 0.476 nan 8.190 nan 0.000 0.429 79 L N 2.395 123.627 121.223 0.014 0.000 2.313 79 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 79 L C -0.373 176.497 176.870 -0.001 0.000 1.010 79 L CA -0.955 53.899 54.840 0.024 0.000 0.814 79 L CB 1.633 43.717 42.059 0.041 0.000 1.304 79 L HN 0.567 nan 8.230 nan 0.000 0.441 80 Q N 2.527 122.333 119.800 0.010 0.000 2.296 80 Q HA 0.589 4.929 4.340 -0.000 0.000 0.257 80 Q C -0.991 174.953 176.000 -0.093 0.000 0.942 80 Q CA -0.093 55.669 55.803 -0.068 0.000 0.939 80 Q CB 0.985 29.722 28.738 -0.001 0.000 1.198 80 Q HN 0.510 nan 8.270 nan 0.000 0.429 81 I N -0.094 120.322 120.570 -0.255 0.000 2.934 81 I HA 0.727 4.897 4.170 -0.000 0.000 0.306 81 I C -1.388 174.497 176.117 -0.387 0.000 1.110 81 I CA -1.291 59.933 61.300 -0.127 0.000 1.019 81 I CB 1.997 40.013 38.000 0.027 0.000 1.227 81 I HN 0.470 nan 8.210 nan 0.000 0.434 82 F N 1.523 121.569 119.950 0.160 0.000 2.540 82 F HA 0.388 4.915 4.527 -0.000 0.000 0.317 82 F C 0.279 176.237 175.800 0.264 0.000 1.104 82 F CA -0.717 57.362 58.000 0.132 0.000 0.913 82 F CB 1.661 40.692 39.000 0.051 0.000 1.170 82 F HN 0.564 nan 8.300 nan 0.000 0.450 83 N N 3.159 122.097 118.700 0.397 0.000 2.416 83 N HA -0.019 4.721 4.740 -0.000 0.000 0.265 83 N C 1.041 176.639 175.510 0.146 0.000 1.195 83 N CA -0.027 53.197 53.050 0.290 0.000 0.943 83 N CB 0.821 39.456 38.487 0.246 0.000 1.115 83 N HN 0.756 nan 8.380 nan 0.000 0.481 84 K N 3.198 123.642 120.400 0.074 0.000 2.107 84 K HA -0.225 4.095 4.320 -0.000 0.000 0.211 84 K C 1.962 178.571 176.600 0.016 0.000 1.049 84 K CA 1.433 57.739 56.287 0.033 0.000 0.927 84 K CB -0.003 32.491 32.500 -0.010 0.000 0.714 84 K HN 0.458 nan 8.250 nan 0.000 0.452 85 R N -0.611 119.886 120.500 -0.004 0.000 2.189 85 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 85 R C 0.839 177.154 176.300 0.026 0.000 1.074 85 R CA 1.655 57.757 56.100 0.003 0.000 0.991 85 R CB -0.047 30.246 30.300 -0.011 0.000 0.883 85 R HN 0.267 nan 8.270 nan 0.000 0.457 86 T N -0.743 113.840 114.554 0.048 0.000 3.328 86 T HA 0.027 4.377 4.350 -0.000 0.000 0.305 86 T C -0.427 174.302 174.700 0.049 0.000 0.939 86 T CA -0.166 61.963 62.100 0.048 0.000 0.950 86 T CB 0.052 68.958 68.868 0.062 0.000 1.182 86 T HN 0.169 nan 8.240 nan 0.000 0.545 87 Q N 2.263 122.109 119.800 0.076 0.000 2.372 87 Q HA -0.203 4.137 4.340 -0.000 0.000 0.333 87 Q C -0.097 175.970 176.000 0.112 0.000 1.285 87 Q CA 1.044 56.917 55.803 0.116 0.000 0.983 87 Q CB -1.338 27.438 28.738 0.062 0.000 1.229 87 Q HN 0.803 nan 8.270 nan 0.000 0.442 88 E N -0.235 119.974 120.200 0.014 0.000 2.243 88 E HA 0.482 4.832 4.350 -0.000 0.000 0.260 88 E C -0.784 175.561 176.600 -0.425 0.000 0.985 88 E CA -0.910 55.370 56.400 -0.200 0.000 0.858 88 E CB 1.001 30.498 29.700 -0.339 0.000 1.210 88 E HN 0.207 nan 8.360 nan 0.000 0.411 89 K N 1.636 121.675 120.400 -0.602 0.000 2.123 89 K HA 0.481 4.801 4.320 -0.000 0.000 0.259 89 K C -1.334 174.831 176.600 -0.725 0.000 0.960 89 K CA -0.277 55.614 56.287 -0.660 0.000 0.872 89 K CB 0.736 32.984 32.500 -0.420 0.000 1.079 89 K HN 0.384 nan 8.250 nan 0.000 0.440 90 F N 0.130 119.903 119.950 -0.296 0.000 2.741 90 F HA 0.520 5.047 4.527 -0.000 0.000 0.313 90 F C -0.817 174.842 175.800 -0.236 0.000 1.153 90 F CA -1.374 56.492 58.000 -0.225 0.000 0.931 90 F CB 1.939 40.784 39.000 -0.257 0.000 1.335 90 F HN 0.486 nan 8.300 nan 0.000 0.460 91 A N 1.581 124.425 122.820 0.040 0.000 2.350 91 A HA 0.810 5.130 4.320 -0.000 0.000 0.324 91 A C -1.959 175.583 177.584 -0.070 0.000 1.118 91 A CA -0.573 51.448 52.037 -0.027 0.000 0.783 91 A CB 1.649 20.649 19.000 0.001 0.000 1.236 91 A HN 0.714 nan 8.150 nan 0.000 0.457 92 L N 1.884 123.069 121.223 -0.063 0.000 2.388 92 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 92 L C -0.270 176.579 176.870 -0.034 0.000 0.995 92 L CA -0.287 54.508 54.840 -0.076 0.000 0.864 92 L CB 1.058 43.066 42.059 -0.086 0.000 1.216 92 L HN 0.677 nan 8.230 nan 0.000 0.430 93 K N 5.005 125.388 120.400 -0.029 0.000 2.249 93 K HA 0.483 4.803 4.320 -0.000 0.000 0.280 93 K C -0.929 175.662 176.600 -0.015 0.000 1.033 93 K CA -0.396 55.888 56.287 -0.006 0.000 0.946 93 K CB 0.790 33.298 32.500 0.013 0.000 1.005 93 K HN 0.635 nan 8.250 nan 0.000 0.469 94 M N 6.625 126.215 119.600 -0.016 0.000 2.093 94 M HA 0.308 4.788 4.480 -0.000 0.000 0.297 94 M C -1.633 174.638 176.300 -0.048 0.000 0.938 94 M CA -0.854 54.422 55.300 -0.040 0.000 0.920 94 M CB 1.077 33.643 32.600 -0.057 0.000 1.517 94 M HN 0.511 nan 8.290 nan 0.000 0.427 95 L N 1.376 122.571 121.223 -0.047 0.000 2.424 95 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 95 L C -0.436 176.403 176.870 -0.052 0.000 0.995 95 L CA -0.881 53.933 54.840 -0.044 0.000 0.821 95 L CB 1.700 43.749 42.059 -0.016 0.000 1.383 95 L HN 0.599 nan 8.230 nan 0.000 0.410 96 Q N 1.308 121.077 119.800 -0.052 0.000 2.323 96 Q HA 0.073 4.413 4.340 -0.000 0.000 0.257 96 Q C -0.463 175.519 176.000 -0.031 0.000 1.022 96 Q CA -0.294 55.480 55.803 -0.049 0.000 0.919 96 Q CB 0.662 29.371 28.738 -0.048 0.000 1.220 96 Q HN 0.710 nan 8.270 nan 0.000 0.427 97 D N 4.512 124.897 120.400 -0.025 0.000 2.383 97 D HA -0.050 4.590 4.640 -0.000 0.000 0.275 97 D C -0.092 176.198 176.300 -0.016 0.000 1.344 97 D CA 0.090 54.080 54.000 -0.017 0.000 0.984 97 D CB -0.158 40.635 40.800 -0.013 0.000 1.104 97 D HN 0.644 nan 8.370 nan 0.000 0.524 98 C N 3.082 122.373 119.300 -0.016 0.000 3.570 98 C HA 0.636 5.095 4.460 -0.000 0.000 0.117 98 C C -1.630 173.352 174.990 -0.013 0.000 2.588 98 C CA -0.507 58.502 59.018 -0.016 0.000 1.911 98 C CB 0.273 28.002 27.740 -0.019 0.000 3.282 98 C HN 0.370 nan 8.230 nan 0.000 0.406 99 P HA 0.184 nan 4.420 nan 0.000 0.214 99 P C 1.432 178.728 177.300 -0.008 0.000 1.119 99 P CA 1.101 64.195 63.100 -0.010 0.000 0.921 99 P CB -0.077 31.617 31.700 -0.010 0.000 0.820 100 K N 0.147 120.536 120.400 -0.017 0.000 2.242 100 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 100 K C 1.699 178.294 176.600 -0.007 0.000 1.045 100 K CA 1.793 58.066 56.287 -0.023 0.000 0.930 100 K CB -0.365 32.106 32.500 -0.048 0.000 0.726 100 K HN 0.057 nan 8.250 nan 0.000 0.462 101 A N 0.223 123.040 122.820 -0.005 0.000 1.956 101 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 101 A C 1.851 179.444 177.584 0.015 0.000 1.188 101 A CA 0.128 52.170 52.037 0.008 0.000 0.675 101 A CB -0.082 18.916 19.000 -0.004 0.000 0.845 101 A HN 0.089 nan 8.150 nan 0.000 0.455 102 R N 0.041 120.544 120.500 0.005 0.000 2.139 102 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 102 R C 2.148 178.462 176.300 0.024 0.000 1.145 102 R CA 1.634 57.737 56.100 0.005 0.000 0.976 102 R CB -0.538 29.760 30.300 -0.004 0.000 0.866 102 R HN 0.625 nan 8.270 nan 0.000 0.449 103 R N 0.537 121.057 120.500 0.034 0.000 2.066 103 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 103 R C 2.159 178.518 176.300 0.098 0.000 1.122 103 R CA 1.416 57.551 56.100 0.058 0.000 0.974 103 R CB -0.124 30.204 30.300 0.046 0.000 0.871 103 R HN 0.256 nan 8.270 nan 0.000 0.435 104 E N -0.012 120.248 120.200 0.099 0.000 2.108 104 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 104 E C 1.603 178.313 176.600 0.185 0.000 1.022 104 E CA 2.349 58.845 56.400 0.161 0.000 0.823 104 E CB -0.067 29.718 29.700 0.140 0.000 0.744 104 E HN 0.233 nan 8.360 nan 0.000 0.456 105 V N 1.134 121.115 119.914 0.113 0.000 2.379 105 V HA -0.183 3.936 4.120 -0.000 0.000 0.245 105 V C 2.539 178.721 176.094 0.147 0.000 1.044 105 V CA 1.908 64.259 62.300 0.086 0.000 1.036 105 V CB -0.735 31.099 31.823 0.018 0.000 0.664 105 V HN 0.278 nan 8.190 nan 0.000 0.453 106 E N 0.669 120.945 120.200 0.126 0.000 2.013 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 106 E C 2.277 179.017 176.600 0.234 0.000 1.018 106 E CA 1.722 58.216 56.400 0.156 0.000 0.834 106 E CB -0.460 29.303 29.700 0.105 0.000 0.770 106 E HN 0.497 nan 8.360 nan 0.000 0.459 107 L N -0.158 121.193 121.223 0.213 0.000 1.997 107 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 107 L C 2.733 179.747 176.870 0.241 0.000 1.074 107 L CA 2.113 57.104 54.840 0.252 0.000 0.763 107 L CB -0.742 41.499 42.059 0.303 0.000 0.890 107 L HN 0.401 nan 8.230 nan 0.000 0.434 108 H N -1.007 118.066 119.070 0.005 0.000 2.267 108 H HA -0.302 4.253 4.556 -0.000 0.000 0.297 108 H C 2.219 177.378 175.328 -0.282 0.000 1.080 108 H CA 2.129 57.864 56.048 -0.522 0.000 1.278 108 H CB -0.265 29.221 29.762 -0.460 0.000 1.365 108 H HN 0.458 nan 8.280 nan 0.000 0.489 109 W N 2.114 123.415 121.300 0.002 0.000 2.277 109 W HA -0.377 4.282 4.660 -0.000 0.000 0.327 109 W C 2.459 178.990 176.519 0.019 0.000 1.284 109 W CA 2.167 59.492 57.345 -0.032 0.000 1.277 109 W CB -0.512 28.924 29.460 -0.040 0.000 1.141 109 W HN 0.283 nan 8.180 nan 0.000 0.482 110 R N 0.693 121.156 120.500 -0.061 0.000 2.075 110 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 110 R C 2.605 178.882 176.300 -0.037 0.000 1.126 110 R CA 2.298 58.362 56.100 -0.060 0.000 0.963 110 R CB -0.972 29.415 30.300 0.145 0.000 0.858 110 R HN 0.125 nan 8.270 nan 0.000 0.435 111 A N -0.340 122.496 122.820 0.027 0.000 2.019 111 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 111 A C 2.048 179.590 177.584 -0.070 0.000 1.164 111 A CA 1.660 53.770 52.037 0.122 0.000 0.644 111 A CB -0.739 18.341 19.000 0.134 0.000 0.805 111 A HN 0.478 nan 8.150 nan 0.000 0.449 112 S N -0.683 114.878 115.700 -0.232 0.000 2.537 112 S HA -0.143 4.327 4.470 -0.000 0.000 0.240 112 S C 1.703 176.131 174.600 -0.286 0.000 0.981 112 S CA 1.205 59.259 58.200 -0.242 0.000 0.948 112 S CB -0.425 62.612 63.200 -0.272 0.000 0.759 112 S HN 0.565 nan 8.310 nan 0.000 0.531 113 Q N 0.824 120.434 119.800 -0.318 0.000 2.172 113 Q HA 0.057 4.397 4.340 -0.000 0.000 0.200 113 Q C 1.504 177.289 176.000 -0.359 0.000 0.964 113 Q CA 0.685 56.301 55.803 -0.311 0.000 0.855 113 Q CB -1.528 27.069 28.738 -0.235 0.000 0.918 113 Q HN 0.761 nan 8.270 nan 0.000 0.444 114 C N 2.759 121.741 119.300 -0.530 0.000 2.648 114 C HA 0.170 4.629 4.460 -0.000 0.000 0.419 114 C C -0.998 173.835 174.990 -0.262 0.000 1.352 114 C CA -1.481 57.230 59.018 -0.512 0.000 1.816 114 C CB 0.490 27.829 27.740 -0.669 0.000 2.598 114 C HN 0.222 nan 8.230 nan 0.000 0.598 115 P HA -0.160 nan 4.420 nan 0.000 0.217 115 P C 0.743 177.794 177.300 -0.416 0.000 1.151 115 P CA 1.800 64.722 63.100 -0.298 0.000 0.849 115 P CB -0.176 31.338 31.700 -0.311 0.000 0.787 116 H N -2.034 116.984 119.070 -0.086 0.000 2.507 116 H HA 0.244 4.800 4.556 -0.000 0.000 0.294 116 H C 0.460 175.761 175.328 -0.045 0.000 1.064 116 H CA -0.135 55.873 56.048 -0.067 0.000 1.138 116 H CB 0.305 30.027 29.762 -0.065 0.000 1.515 116 H HN 0.156 nan 8.280 nan 0.000 0.547 117 I N 1.599 122.173 120.570 0.007 0.000 2.474 117 I HA 0.046 4.216 4.170 -0.000 0.000 0.294 117 I C 0.579 176.692 176.117 -0.007 0.000 1.005 117 I CA -0.831 60.486 61.300 0.028 0.000 1.113 117 I CB 2.931 40.933 38.000 0.004 0.000 1.289 117 I HN -0.136 nan 8.210 nan 0.000 0.436 118 V N 7.549 127.490 119.914 0.044 0.000 2.509 118 V HA 0.007 4.127 4.120 -0.000 0.000 0.297 118 V C 0.889 177.034 176.094 0.085 0.000 1.014 118 V CA 0.089 62.431 62.300 0.070 0.000 1.127 118 V CB 0.290 32.189 31.823 0.126 0.000 0.925 118 V HN 0.892 nan 8.190 nan 0.000 0.480 119 R N 6.223 126.727 120.500 0.007 0.000 2.694 119 R HA 0.318 4.658 4.340 -0.000 0.000 0.268 119 R C -0.584 175.686 176.300 -0.051 0.000 1.061 119 R CA -0.349 55.727 56.100 -0.040 0.000 1.133 119 R CB 0.461 30.726 30.300 -0.059 0.000 1.020 119 R HN 0.814 nan 8.270 nan 0.000 0.475 120 I N 4.980 125.494 120.570 -0.093 0.000 2.389 120 I HA 0.099 4.269 4.170 -0.000 0.000 0.288 120 I C 1.088 177.191 176.117 -0.024 0.000 0.999 120 I CA -0.638 60.605 61.300 -0.096 0.000 1.129 120 I CB 2.087 40.041 38.000 -0.078 0.000 1.288 120 I HN 0.569 nan 8.210 nan 0.000 0.444 121 V N 2.712 122.563 119.914 -0.105 0.000 2.426 121 V HA 0.183 4.302 4.120 -0.000 0.000 0.242 121 V C 0.300 176.378 176.094 -0.027 0.000 1.036 121 V CA 0.978 63.210 62.300 -0.113 0.000 1.044 121 V CB -0.328 31.282 31.823 -0.355 0.000 0.688 121 V HN 0.666 nan 8.190 nan 0.000 0.462 122 D N -1.022 119.350 120.400 -0.047 0.000 2.655 122 D HA 0.564 5.204 4.640 -0.000 0.000 0.229 122 D C -1.495 174.769 176.300 -0.061 0.000 1.229 122 D CA -0.158 53.811 54.000 -0.051 0.000 0.807 122 D CB 3.321 44.143 40.800 0.036 0.000 1.514 122 D HN -0.007 nan 8.370 nan 0.000 0.444 123 V N 1.923 121.726 119.914 -0.185 0.000 2.448 123 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 123 V C -0.982 174.970 176.094 -0.238 0.000 1.025 123 V CA -0.660 61.561 62.300 -0.132 0.000 0.859 123 V CB 1.126 32.850 31.823 -0.165 0.000 0.988 123 V HN 0.413 nan 8.190 nan 0.000 0.431 124 Y N 2.026 122.299 120.300 -0.046 0.000 2.409 124 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 124 Y C 0.333 176.220 175.900 -0.021 0.000 1.033 124 Y CA -0.597 57.493 58.100 -0.017 0.000 1.094 124 Y CB 1.787 40.262 38.460 0.024 0.000 1.210 124 Y HN 0.637 nan 8.280 nan 0.000 0.456 125 E N 3.304 123.562 120.200 0.097 0.000 2.176 125 E HA 0.455 4.805 4.350 -0.000 0.000 0.267 125 E C -1.452 175.203 176.600 0.092 0.000 0.893 125 E CA -0.430 56.008 56.400 0.063 0.000 0.761 125 E CB 0.919 30.623 29.700 0.007 0.000 1.133 125 E HN 0.866 nan 8.360 nan 0.000 0.409 126 N N 3.146 121.898 118.700 0.087 0.000 2.823 126 N HA 0.345 5.085 4.740 -0.000 0.000 0.251 126 N C -1.409 174.158 175.510 0.094 0.000 1.392 126 N CA -0.666 52.444 53.050 0.101 0.000 0.864 126 N CB 1.419 39.983 38.487 0.128 0.000 1.481 126 N HN 0.254 nan 8.380 nan 0.000 0.508 127 L N 1.043 122.329 121.223 0.106 0.000 2.358 127 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 127 L C -1.241 175.758 176.870 0.215 0.000 1.032 127 L CA -0.479 54.432 54.840 0.119 0.000 0.805 127 L CB 0.820 42.927 42.059 0.080 0.000 1.253 127 L HN 0.557 nan 8.230 nan 0.000 0.452 128 Y N 0.897 121.205 120.300 0.014 0.000 2.484 128 Y HA 0.359 4.909 4.550 -0.000 0.000 0.341 128 Y C 0.085 175.991 175.900 0.011 0.000 1.333 128 Y CA -0.903 57.205 58.100 0.013 0.000 1.390 128 Y CB 0.375 38.844 38.460 0.014 0.000 1.321 128 Y HN 0.702 nan 8.280 nan 0.000 0.487 129 A N 2.838 125.912 122.820 0.424 0.000 2.869 129 A HA 0.002 4.322 4.320 -0.000 0.000 0.272 129 A C 2.224 179.889 177.584 0.135 0.000 1.332 129 A CA 2.956 55.147 52.037 0.256 0.000 0.939 129 A CB -2.172 17.003 19.000 0.292 0.000 1.018 129 A HN 2.855 nan 8.150 nan 0.000 0.696 130 G N -2.691 106.179 108.800 0.117 0.000 2.179 130 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 130 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 130 G C 0.236 175.174 174.900 0.063 0.000 0.977 130 G CA 1.133 46.276 45.100 0.071 0.000 0.641 130 G HN 1.182 nan 8.290 nan 0.000 0.533 131 R N 0.002 120.547 120.500 0.075 0.000 2.797 131 R HA 0.595 4.935 4.340 -0.000 0.000 0.251 131 R C 0.159 176.485 176.300 0.043 0.000 1.107 131 R CA -0.876 55.250 56.100 0.044 0.000 1.084 131 R CB 0.937 31.252 30.300 0.025 0.000 1.205 131 R HN 0.120 nan 8.270 nan 0.000 0.515 132 K N 0.593 121.005 120.400 0.020 0.000 2.185 132 K HA 0.303 4.623 4.320 -0.000 0.000 0.271 132 K C -0.735 175.864 176.600 -0.002 0.000 1.013 132 K CA -0.254 56.043 56.287 0.017 0.000 0.943 132 K CB 1.030 33.535 32.500 0.008 0.000 0.998 132 K HN 0.422 nan 8.250 nan 0.000 0.468 133 C N 3.414 122.719 119.300 0.008 0.000 2.505 133 C HA 0.267 4.726 4.460 -0.000 0.000 0.342 133 C C -0.691 174.304 174.990 0.008 0.000 1.121 133 C CA -1.027 57.983 59.018 -0.013 0.000 1.306 133 C CB 0.561 28.280 27.740 -0.035 0.000 1.897 133 C HN 0.599 nan 8.230 nan 0.000 0.446 134 L N 4.695 125.915 121.223 -0.005 0.000 2.319 134 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 134 L C -0.079 176.797 176.870 0.010 0.000 1.099 134 L CA 0.485 55.327 54.840 0.004 0.000 0.828 134 L CB 0.564 42.617 42.059 -0.010 0.000 1.150 134 L HN 0.556 nan 8.230 nan 0.000 0.442 135 L N 6.054 127.305 121.223 0.047 0.000 2.342 135 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 135 L C -0.240 176.661 176.870 0.053 0.000 0.997 135 L CA -0.444 54.425 54.840 0.048 0.000 0.838 135 L CB 1.914 44.020 42.059 0.079 0.000 1.224 135 L HN 0.467 nan 8.230 nan 0.000 0.416 136 I N 3.559 124.126 120.570 -0.005 0.000 2.336 136 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 136 I C -0.116 175.953 176.117 -0.079 0.000 0.991 136 I CA -0.802 60.474 61.300 -0.040 0.000 1.227 136 I CB 2.057 40.007 38.000 -0.084 0.000 1.366 136 I HN 0.164 nan 8.210 nan 0.000 0.466 137 V N 7.817 127.668 119.914 -0.106 0.000 2.384 137 V HA 0.561 4.681 4.120 -0.000 0.000 0.287 137 V C -0.049 175.886 176.094 -0.266 0.000 1.020 137 V CA -0.371 61.784 62.300 -0.242 0.000 0.850 137 V CB 1.486 33.100 31.823 -0.349 0.000 0.987 137 V HN 0.779 nan 8.190 nan 0.000 0.436 138 M N 3.348 122.803 119.600 -0.242 0.000 2.371 138 M HA 0.629 5.109 4.480 -0.000 0.000 0.287 138 M C -0.278 175.980 176.300 -0.070 0.000 1.149 138 M CA -0.808 54.390 55.300 -0.169 0.000 0.929 138 M CB 1.873 34.414 32.600 -0.099 0.000 1.683 138 M HN 0.718 nan 8.290 nan 0.000 0.470 139 E N 0.371 120.559 120.200 -0.021 0.000 2.916 139 E HA -0.109 4.241 4.350 -0.000 0.000 0.293 139 E C -1.154 175.542 176.600 0.159 0.000 0.992 139 E CA 0.015 56.508 56.400 0.155 0.000 1.002 139 E CB 0.314 30.068 29.700 0.090 0.000 1.046 139 E HN 0.686 nan 8.360 nan 0.000 0.471 140 C N 3.542 122.948 119.300 0.175 0.000 2.295 140 C HA 0.382 4.842 4.460 -0.000 0.000 0.331 140 C C 0.083 175.107 174.990 0.056 0.000 1.280 140 C CA -0.584 58.482 59.018 0.079 0.000 1.746 140 C CB -0.607 27.139 27.740 0.009 0.000 2.328 140 C HN 0.637 nan 8.230 nan 0.000 0.521 141 L N 6.537 127.791 121.223 0.052 0.000 2.603 141 L HA 0.295 4.635 4.340 -0.000 0.000 0.242 141 L C 1.112 178.020 176.870 0.062 0.000 1.169 141 L CA -0.072 54.807 54.840 0.064 0.000 1.029 141 L CB 0.162 42.264 42.059 0.072 0.000 1.361 141 L HN 0.744 nan 8.230 nan 0.000 0.439 142 D N 0.652 121.081 120.400 0.048 0.000 2.224 142 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 142 D C 1.866 178.196 176.300 0.050 0.000 0.965 142 D CA 0.921 54.944 54.000 0.039 0.000 0.852 142 D CB 0.182 40.994 40.800 0.021 0.000 0.947 142 D HN 0.514 nan 8.370 nan 0.000 0.494 143 G N 1.033 109.873 108.800 0.067 0.000 2.591 143 G HA2 0.059 4.019 3.960 -0.000 0.000 0.218 143 G HA3 0.059 4.019 3.960 -0.000 0.000 0.218 143 G C 1.052 176.011 174.900 0.098 0.000 1.113 143 G CA 0.873 46.014 45.100 0.067 0.000 0.740 143 G HN 0.736 nan 8.290 nan 0.000 0.569 144 G N -0.553 108.310 108.800 0.106 0.000 2.855 144 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.352 144 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.352 144 G C -0.164 174.820 174.900 0.141 0.000 1.415 144 G CA -0.221 44.939 45.100 0.100 0.000 0.871 144 G HN 0.620 nan 8.290 nan 0.000 0.543 145 E N -0.569 119.699 120.200 0.113 0.000 2.422 145 E HA 0.266 4.616 4.350 -0.000 0.000 0.260 145 E C 1.706 178.423 176.600 0.195 0.000 1.108 145 E CA 0.154 56.622 56.400 0.113 0.000 0.943 145 E CB 0.783 30.531 29.700 0.080 0.000 0.961 145 E HN 0.825 nan 8.360 nan 0.000 0.443 146 L N 1.353 122.694 121.223 0.197 0.000 2.109 146 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 146 L C 1.747 178.868 176.870 0.419 0.000 1.086 146 L CA 1.444 56.496 54.840 0.354 0.000 0.760 146 L CB -0.123 42.060 42.059 0.207 0.000 0.910 146 L HN 0.611 nan 8.230 nan 0.000 0.437 147 F N -0.586 119.413 119.950 0.082 0.000 2.293 147 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 147 F C 2.354 178.161 175.800 0.011 0.000 1.086 147 F CA 0.421 58.444 58.000 0.040 0.000 1.375 147 F CB -0.055 38.971 39.000 0.044 0.000 1.045 147 F HN 0.183 nan 8.300 nan 0.000 0.516 148 S N 0.152 115.976 115.700 0.207 0.000 2.343 148 S HA -0.137 4.333 4.470 -0.000 0.000 0.212 148 S C 1.823 176.447 174.600 0.040 0.000 1.033 148 S CA 0.491 58.747 58.200 0.094 0.000 1.004 148 S CB -0.394 62.856 63.200 0.083 0.000 0.977 148 S HN 0.184 nan 8.310 nan 0.000 0.427 149 R N 0.744 121.272 120.500 0.046 0.000 2.480 149 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 149 R C 1.307 177.555 176.300 -0.086 0.000 1.201 149 R CA 0.633 56.705 56.100 -0.047 0.000 1.088 149 R CB -0.665 29.554 30.300 -0.135 0.000 0.829 149 R HN 0.373 nan 8.270 nan 0.000 0.498 150 I N -0.136 120.389 120.570 -0.074 0.000 2.899 150 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 150 I C 2.394 178.370 176.117 -0.236 0.000 1.115 150 I CA 0.824 61.980 61.300 -0.240 0.000 1.451 150 I CB -1.084 36.718 38.000 -0.332 0.000 1.251 150 I HN 0.175 nan 8.210 nan 0.000 0.456 151 Q N 0.514 120.219 119.800 -0.157 0.000 2.508 151 Q HA -0.145 4.195 4.340 -0.000 0.000 0.214 151 Q C -0.491 175.451 176.000 -0.098 0.000 0.979 151 Q CA 1.113 56.838 55.803 -0.129 0.000 0.911 151 Q CB -0.219 28.473 28.738 -0.077 0.000 0.969 151 Q HN 0.334 nan 8.270 nan 0.000 0.504 152 D N 1.420 121.763 120.400 -0.095 0.000 2.772 152 D HA 0.306 4.946 4.640 -0.000 0.000 0.273 152 D C -0.574 175.674 176.300 -0.087 0.000 1.233 152 D CA -0.053 53.902 54.000 -0.074 0.000 0.984 152 D CB 0.408 41.175 40.800 -0.054 0.000 1.000 152 D HN 0.244 nan 8.370 nan 0.000 0.514 153 R N -0.742 119.701 120.500 -0.094 0.000 2.752 153 R HA 0.811 5.151 4.340 -0.000 0.000 0.271 153 R C -0.117 176.141 176.300 -0.069 0.000 1.026 153 R CA -1.158 54.889 56.100 -0.088 0.000 0.901 153 R CB 2.093 32.320 30.300 -0.121 0.000 1.243 153 R HN 0.158 nan 8.270 nan 0.000 0.463 158 F N 3.028 122.957 119.950 -0.036 0.000 2.394 158 F HA 0.506 5.033 4.527 -0.000 0.000 0.340 158 F C 0.926 176.711 175.800 -0.025 0.000 1.105 158 F CA 0.116 58.096 58.000 -0.033 0.000 1.124 158 F CB 1.429 40.400 39.000 -0.049 0.000 1.145 158 F HN 0.469 nan 8.300 nan 0.000 0.505 159 T N 0.869 115.404 114.554 -0.032 0.000 2.943 159 T HA 0.235 4.584 4.350 -0.000 0.000 0.284 159 T C 0.845 175.344 174.700 -0.335 0.000 1.015 159 T CA -0.695 61.314 62.100 -0.151 0.000 1.042 159 T CB 1.863 70.683 68.868 -0.080 0.000 1.055 159 T HN 0.793 nan 8.240 nan 0.000 0.500 160 E N 0.668 120.761 120.200 -0.178 0.000 2.037 160 E HA -0.310 4.040 4.350 -0.000 0.000 0.214 160 E C 2.258 178.727 176.600 -0.219 0.000 1.041 160 E CA 1.875 58.222 56.400 -0.087 0.000 0.872 160 E CB -0.192 29.552 29.700 0.074 0.000 0.785 160 E HN 0.777 nan 8.360 nan 0.000 0.476 161 R N 0.795 121.174 120.500 -0.201 0.000 2.208 161 R HA -0.286 4.054 4.340 -0.000 0.000 0.262 161 R C 1.824 177.972 176.300 -0.254 0.000 1.166 161 R CA 2.437 58.388 56.100 -0.248 0.000 0.987 161 R CB -0.272 29.936 30.300 -0.153 0.000 0.887 161 R HN 0.299 nan 8.270 nan 0.000 0.459 162 E N -0.381 119.677 120.200 -0.237 0.000 2.112 162 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 162 E C 2.070 178.531 176.600 -0.231 0.000 0.979 162 E CA 0.882 57.188 56.400 -0.157 0.000 0.814 162 E CB -0.068 29.629 29.700 -0.005 0.000 0.762 162 E HN 0.560 nan 8.360 nan 0.000 0.460 163 A N 1.240 123.773 122.820 -0.478 0.000 1.873 163 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 163 A C 2.281 179.736 177.584 -0.214 0.000 1.186 163 A CA 1.633 53.500 52.037 -0.284 0.000 0.616 163 A CB -0.771 18.072 19.000 -0.261 0.000 0.823 163 A HN 0.235 nan 8.150 nan 0.000 0.442 164 S N -0.065 115.291 115.700 -0.573 0.000 2.372 164 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 164 S C 1.837 176.140 174.600 -0.495 0.000 1.044 164 S CA 2.190 59.745 58.200 -1.074 0.000 1.050 164 S CB -0.437 62.023 63.200 -1.235 0.000 0.901 164 S HN 0.664 nan 8.310 nan 0.000 0.447 165 E N 0.122 120.139 120.200 -0.306 0.000 2.152 165 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 165 E C 2.076 178.634 176.600 -0.070 0.000 0.983 165 E CA 1.161 57.465 56.400 -0.159 0.000 0.818 165 E CB -0.148 29.494 29.700 -0.097 0.000 0.758 165 E HN 0.593 nan 8.360 nan 0.000 0.467 166 I N 0.313 120.872 120.570 -0.018 0.000 2.110 166 I HA -0.249 3.921 4.170 -0.000 0.000 0.236 166 I C 2.187 178.319 176.117 0.025 0.000 1.068 166 I CA 0.626 61.953 61.300 0.046 0.000 1.333 166 I CB -0.223 37.869 38.000 0.154 0.000 1.054 166 I HN 0.165 nan 8.210 nan 0.000 0.402 167 M N 0.847 120.498 119.600 0.084 0.000 2.195 167 M HA -0.300 4.180 4.480 -0.000 0.000 0.254 167 M C 2.091 178.509 176.300 0.197 0.000 1.083 167 M CA 1.750 57.163 55.300 0.187 0.000 1.069 167 M CB -1.029 31.788 32.600 0.361 0.000 1.364 167 M HN 0.162 nan 8.290 nan 0.000 0.403 168 K N -1.499 118.935 120.400 0.057 0.000 2.305 168 K HA 0.017 4.337 4.320 -0.000 0.000 0.199 168 K C 1.857 178.420 176.600 -0.062 0.000 1.047 168 K CA 0.974 57.289 56.287 0.046 0.000 0.976 168 K CB 0.187 32.651 32.500 -0.059 0.000 0.765 168 K HN 0.188 nan 8.250 nan 0.000 0.474 169 S N 1.094 116.696 115.700 -0.163 0.000 2.371 169 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 169 S C 1.665 176.008 174.600 -0.429 0.000 1.029 169 S CA 0.826 58.748 58.200 -0.464 0.000 0.978 169 S CB -0.083 62.856 63.200 -0.435 0.000 0.833 169 S HN 0.296 nan 8.310 nan 0.000 0.466 170 I N 1.334 121.777 120.570 -0.211 0.000 2.614 170 I HA -0.072 4.098 4.170 -0.000 0.000 0.258 170 I C 2.388 178.400 176.117 -0.176 0.000 1.189 170 I CA 0.928 62.120 61.300 -0.181 0.000 1.462 170 I CB -0.606 37.309 38.000 -0.143 0.000 1.092 170 I HN 0.328 nan 8.210 nan 0.000 0.442 171 G N 0.249 108.988 108.800 -0.101 0.000 2.453 171 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 171 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 171 G C 1.477 176.353 174.900 -0.040 0.000 1.147 171 G CA -0.022 45.034 45.100 -0.074 0.000 0.802 171 G HN 0.328 nan 8.290 nan 0.000 0.535 172 E N 0.596 120.760 120.200 -0.060 0.000 2.204 172 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 172 E C 2.690 179.305 176.600 0.026 0.000 0.990 172 E CA 0.753 57.142 56.400 -0.018 0.000 0.821 172 E CB -0.000 29.649 29.700 -0.085 0.000 0.750 172 E HN 0.441 nan 8.360 nan 0.000 0.477 173 A N 1.609 124.408 122.820 -0.035 0.000 1.843 173 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 173 A C 2.082 179.666 177.584 -0.000 0.000 1.239 173 A CA 0.351 52.408 52.037 0.033 0.000 0.606 173 A CB -0.443 18.560 19.000 0.004 0.000 0.903 173 A HN 0.054 nan 8.150 nan 0.000 0.455 174 I N 0.980 121.465 120.570 -0.142 0.000 2.191 174 I HA -0.379 3.791 4.170 -0.000 0.000 0.248 174 I C 2.694 178.619 176.117 -0.319 0.000 1.061 174 I CA 2.515 63.631 61.300 -0.307 0.000 1.329 174 I CB -1.421 36.329 38.000 -0.417 0.000 1.024 174 I HN 0.743 nan 8.210 nan 0.000 0.423 175 Q N -0.281 119.439 119.800 -0.132 0.000 2.297 175 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 175 Q C 2.352 178.389 176.000 0.063 0.000 0.962 175 Q CA 1.225 57.011 55.803 -0.028 0.000 0.879 175 Q CB -0.335 28.433 28.738 0.050 0.000 0.947 175 Q HN 0.565 nan 8.270 nan 0.000 0.462 176 Y N 0.713 121.012 120.300 -0.002 0.000 2.176 176 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 176 Y C 1.828 177.768 175.900 0.068 0.000 1.122 176 Y CA 1.343 59.467 58.100 0.040 0.000 1.128 176 Y CB -0.210 38.277 38.460 0.046 0.000 1.005 176 Y HN 0.067 nan 8.280 nan 0.000 0.509 177 L N -0.252 121.073 121.223 0.169 0.000 2.034 177 L HA -0.395 3.945 4.340 -0.000 0.000 0.217 177 L C 2.259 179.213 176.870 0.141 0.000 1.077 177 L CA 2.275 57.204 54.840 0.148 0.000 0.769 177 L CB -0.830 41.324 42.059 0.157 0.000 0.890 177 L HN 0.484 nan 8.230 nan 0.000 0.435 178 H N -1.921 117.135 119.070 -0.025 0.000 2.512 178 H HA -0.055 4.501 4.556 -0.000 0.000 0.279 178 H C 2.388 177.677 175.328 -0.064 0.000 0.999 178 H CA 0.753 56.782 56.048 -0.032 0.000 1.283 178 H CB 0.335 30.091 29.762 -0.010 0.000 1.421 178 H HN 0.367 nan 8.280 nan 0.000 0.554 179 S N 1.281 116.988 115.700 0.012 0.000 2.515 179 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 179 S C 1.319 175.843 174.600 -0.126 0.000 0.987 179 S CA 0.590 58.746 58.200 -0.073 0.000 0.936 179 S CB -0.448 62.669 63.200 -0.137 0.000 0.766 179 S HN 0.562 nan 8.310 nan 0.000 0.528 180 I N -2.512 117.976 120.570 -0.137 0.000 3.336 180 I HA 0.441 4.611 4.170 -0.000 0.000 0.323 180 I C -0.975 175.114 176.117 -0.047 0.000 1.520 180 I CA -0.853 60.373 61.300 -0.123 0.000 0.959 180 I CB -1.045 36.825 38.000 -0.217 0.000 1.463 180 I HN 0.030 nan 8.210 nan 0.000 0.571 181 N N 1.835 120.518 118.700 -0.029 0.000 2.667 181 N HA -0.175 4.565 4.740 -0.000 0.000 0.263 181 N C -1.052 174.463 175.510 0.008 0.000 1.038 181 N CA 0.787 53.823 53.050 -0.024 0.000 0.749 181 N CB -1.262 37.205 38.487 -0.033 0.000 0.892 181 N HN 0.599 nan 8.380 nan 0.000 0.546 182 I N -0.093 120.506 120.570 0.050 0.000 2.500 182 I HA 0.557 4.727 4.170 -0.000 0.000 0.286 182 I C 0.309 176.494 176.117 0.114 0.000 1.063 182 I CA -0.723 60.626 61.300 0.082 0.000 1.062 182 I CB 1.748 39.831 38.000 0.139 0.000 1.223 182 I HN 0.361 nan 8.210 nan 0.000 0.435 183 A N 3.815 126.663 122.820 0.047 0.000 2.332 183 A HA 0.306 4.626 4.320 -0.000 0.000 0.258 183 A C 0.533 178.152 177.584 0.058 0.000 1.087 183 A CA 0.159 52.244 52.037 0.080 0.000 0.802 183 A CB 0.207 19.217 19.000 0.017 0.000 1.042 183 A HN 0.931 nan 8.150 nan 0.000 0.489 184 H N -0.078 118.964 119.070 -0.046 0.000 2.604 184 H HA 0.141 4.697 4.556 -0.000 0.000 0.273 184 H C 0.619 175.859 175.328 -0.146 0.000 0.971 184 H CA 0.514 56.431 56.048 -0.219 0.000 1.249 184 H CB 0.138 29.724 29.762 -0.293 0.000 1.449 184 H HN 0.690 nan 8.280 nan 0.000 0.512 185 R N 0.248 120.806 120.500 0.096 0.000 3.953 185 R HA -0.210 4.130 4.340 -0.000 0.000 0.340 185 R C -0.828 175.449 176.300 -0.038 0.000 1.195 185 R CA 1.281 57.406 56.100 0.041 0.000 0.929 185 R CB -2.387 27.950 30.300 0.063 0.000 1.402 185 R HN 0.618 nan 8.270 nan 0.000 0.540 186 D N -0.762 119.719 120.400 0.134 0.000 4.099 186 D HA 0.084 4.724 4.640 -0.000 0.000 0.262 186 D C -0.590 175.716 176.300 0.010 0.000 1.445 186 D CA -0.090 53.897 54.000 -0.023 0.000 0.779 186 D CB 0.472 41.069 40.800 -0.338 0.000 1.348 186 D HN 0.013 nan 8.370 nan 0.000 0.803 187 V N 1.250 121.081 119.914 -0.138 0.000 2.614 187 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 187 V C 0.567 176.563 176.094 -0.164 0.000 1.049 187 V CA -0.008 62.120 62.300 -0.287 0.000 1.038 187 V CB 0.881 32.525 31.823 -0.297 0.000 0.980 187 V HN 0.286 nan 8.190 nan 0.000 0.481 188 K N 2.885 123.180 120.400 -0.175 0.000 2.614 188 K HA 0.497 4.817 4.320 -0.000 0.000 0.293 188 K C -2.945 173.530 176.600 -0.209 0.000 1.045 188 K CA -1.587 54.611 56.287 -0.149 0.000 0.880 188 K CB 0.975 33.419 32.500 -0.094 0.000 1.552 188 K HN 0.146 nan 8.250 nan 0.000 0.404 189 P HA -0.088 nan 4.420 nan 0.000 0.216 189 P C 0.529 177.715 177.300 -0.190 0.000 1.153 189 P CA 1.302 64.168 63.100 -0.390 0.000 0.844 189 P CB 0.144 31.506 31.700 -0.563 0.000 0.787 190 E N -0.114 120.027 120.200 -0.099 0.000 2.136 190 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 190 E C 0.986 177.570 176.600 -0.028 0.000 1.019 190 E CA 1.583 57.962 56.400 -0.036 0.000 0.819 190 E CB -1.230 28.464 29.700 -0.011 0.000 0.739 190 E HN 0.405 nan 8.360 nan 0.000 0.458 191 N N -0.628 118.042 118.700 -0.051 0.000 2.276 191 N HA 0.173 4.913 4.740 -0.000 0.000 0.212 191 N C -0.548 174.933 175.510 -0.048 0.000 1.127 191 N CA -0.042 52.998 53.050 -0.017 0.000 0.834 191 N CB 0.477 38.968 38.487 0.007 0.000 1.014 191 N HN 0.019 nan 8.380 nan 0.000 0.491 192 L N 1.839 123.011 121.223 -0.084 0.000 2.709 192 L HA 0.366 4.706 4.340 -0.000 0.000 0.236 192 L C -0.757 176.071 176.870 -0.070 0.000 1.266 192 L CA -0.290 54.485 54.840 -0.107 0.000 0.987 192 L CB 0.264 42.214 42.059 -0.181 0.000 1.306 192 L HN 0.043 nan 8.230 nan 0.000 0.467 193 L N -0.322 120.891 121.223 -0.018 0.000 2.399 193 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 193 L C -0.467 176.424 176.870 0.034 0.000 1.114 193 L CA -0.603 54.264 54.840 0.044 0.000 0.804 193 L CB 0.552 42.651 42.059 0.066 0.000 1.146 193 L HN 0.146 nan 8.230 nan 0.000 0.451 194 Y N -0.259 120.062 120.300 0.037 0.000 2.376 194 Y HA 0.096 4.646 4.550 -0.000 0.000 0.325 194 Y C 1.567 177.484 175.900 0.029 0.000 1.199 194 Y CA -0.004 58.119 58.100 0.038 0.000 1.206 194 Y CB 1.913 40.397 38.460 0.039 0.000 1.229 194 Y HN 0.732 nan 8.280 nan 0.000 0.480 195 T N -2.390 112.312 114.554 0.248 0.000 2.809 195 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 195 T C 0.824 175.586 174.700 0.103 0.000 1.039 195 T CA 1.466 63.643 62.100 0.128 0.000 1.141 195 T CB -0.226 68.696 68.868 0.089 0.000 0.869 195 T HN 0.466 nan 8.240 nan 0.000 0.437 196 S N 0.159 115.921 115.700 0.105 0.000 4.225 196 S HA 0.599 5.069 4.470 -0.000 0.000 0.215 196 S C 0.834 175.446 174.600 0.020 0.000 1.051 196 S CA -0.793 57.437 58.200 0.051 0.000 1.729 196 S CB 1.040 64.261 63.200 0.036 0.000 0.892 196 S HN 0.320 nan 8.310 nan 0.000 0.720 197 K N -0.434 119.956 120.400 -0.017 0.000 2.658 197 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 197 K C -0.661 175.893 176.600 -0.077 0.000 1.563 197 K CA -0.126 56.121 56.287 -0.067 0.000 1.129 197 K CB 0.438 32.910 32.500 -0.046 0.000 1.507 197 K HN 0.224 nan 8.250 nan 0.000 0.581 198 R N 2.240 122.717 120.500 -0.038 0.000 2.870 198 R HA -0.115 4.225 4.340 -0.000 0.000 0.283 198 R C -2.174 174.101 176.300 -0.043 0.000 0.805 198 R CA -0.465 55.618 56.100 -0.028 0.000 1.110 198 R CB -0.303 29.994 30.300 -0.005 0.000 0.900 198 R HN 0.044 nan 8.270 nan 0.000 0.406 199 P HA -0.241 nan 4.420 nan 0.000 0.218 199 P C 0.315 177.609 177.300 -0.011 0.000 1.150 199 P CA 1.480 64.550 63.100 -0.051 0.000 0.841 199 P CB -0.030 31.651 31.700 -0.032 0.000 0.784 200 N N -0.801 117.904 118.700 0.009 0.000 2.623 200 N HA 0.154 4.894 4.740 -0.000 0.000 0.263 200 N C -0.135 175.410 175.510 0.058 0.000 1.218 200 N CA -0.166 52.907 53.050 0.038 0.000 0.949 200 N CB -0.275 38.228 38.487 0.028 0.000 1.270 200 N HN -0.083 nan 8.380 nan 0.000 0.507 201 A N 0.927 123.791 122.820 0.073 0.000 2.286 201 A HA 0.624 4.944 4.320 -0.000 0.000 0.286 201 A C 0.435 178.185 177.584 0.277 0.000 1.097 201 A CA -0.914 51.204 52.037 0.136 0.000 0.821 201 A CB 0.632 19.693 19.000 0.103 0.000 1.076 201 A HN 0.587 nan 8.150 nan 0.000 0.490 202 I N -0.798 119.918 120.570 0.243 0.000 3.023 202 I HA 0.829 4.999 4.170 -0.000 0.000 0.312 202 I C -1.363 174.786 176.117 0.054 0.000 1.056 202 I CA -1.126 60.272 61.300 0.164 0.000 1.033 202 I CB 1.925 39.923 38.000 -0.002 0.000 1.233 202 I HN 0.570 nan 8.210 nan 0.000 0.462 203 L N 3.662 124.835 121.223 -0.083 0.000 2.372 203 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 203 L C -1.179 175.667 176.870 -0.040 0.000 0.988 203 L CA -0.162 54.481 54.840 -0.327 0.000 0.833 203 L CB 1.272 42.873 42.059 -0.762 0.000 1.236 203 L HN 0.622 nan 8.230 nan 0.000 0.410 204 K N 4.672 125.029 120.400 -0.071 0.000 2.156 204 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 204 K C -1.118 175.479 176.600 -0.005 0.000 0.950 204 K CA -1.012 55.272 56.287 -0.005 0.000 0.849 204 K CB 2.561 35.054 32.500 -0.011 0.000 1.100 204 K HN 0.561 nan 8.250 nan 0.000 0.434 205 L N 1.330 122.571 121.223 0.029 0.000 2.357 205 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 205 L C -0.179 176.770 176.870 0.131 0.000 1.080 205 L CA 0.472 55.327 54.840 0.026 0.000 0.803 205 L CB 1.451 43.503 42.059 -0.011 0.000 1.174 205 L HN 0.890 nan 8.230 nan 0.000 0.443 206 T N -0.356 114.297 114.554 0.165 0.000 2.804 206 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 206 T C -0.623 174.294 174.700 0.362 0.000 1.099 206 T CA -0.204 62.053 62.100 0.261 0.000 1.011 206 T CB 1.191 70.169 68.868 0.184 0.000 1.291 206 T HN 0.819 nan 8.240 nan 0.000 0.523 207 D N -0.401 120.228 120.400 0.381 0.000 3.916 207 D HA -0.137 4.502 4.640 -0.000 0.000 0.250 207 D C -0.895 175.513 176.300 0.180 0.000 1.058 207 D CA 0.053 54.235 54.000 0.303 0.000 1.130 207 D CB -1.412 39.503 40.800 0.192 0.000 0.913 207 D HN 0.509 nan 8.370 nan 0.000 0.418 208 F N 1.248 121.179 119.950 -0.031 0.000 2.740 208 F HA 0.357 4.884 4.527 -0.000 0.000 0.294 208 F C 2.139 177.939 175.800 0.001 0.000 1.225 208 F CA 0.381 58.309 58.000 -0.120 0.000 1.426 208 F CB -0.121 38.851 39.000 -0.047 0.000 1.021 208 F HN 0.397 nan 8.300 nan 0.000 0.508 209 G N -0.273 108.633 108.800 0.177 0.000 2.421 209 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 209 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 209 G C 1.429 176.479 174.900 0.250 0.000 1.171 209 G CA 0.537 45.789 45.100 0.253 0.000 0.775 209 G HN 0.452 nan 8.290 nan 0.000 0.543 210 F N 1.405 121.287 119.950 -0.112 0.000 2.721 210 F HA 0.530 5.056 4.527 -0.000 0.000 0.301 210 F C 1.849 177.571 175.800 -0.129 0.000 1.096 210 F CA -0.615 57.329 58.000 -0.094 0.000 1.308 210 F CB 0.265 39.220 39.000 -0.075 0.000 1.086 210 F HN 0.146 nan 8.300 nan 0.000 0.587 211 A N 2.225 125.019 122.820 -0.043 0.000 2.641 211 A HA -0.038 4.282 4.320 -0.000 0.000 0.228 211 A C 0.293 177.887 177.584 0.017 0.000 1.049 211 A CA 0.786 52.760 52.037 -0.104 0.000 0.779 211 A CB 0.007 18.969 19.000 -0.064 0.000 0.947 211 A HN 0.442 nan 8.150 nan 0.000 0.498 212 K N 1.198 121.611 120.400 0.021 0.000 2.543 212 K HA 0.229 4.548 4.320 -0.000 0.000 0.255 212 K C -0.791 175.829 176.600 0.033 0.000 0.934 212 K CA -0.644 55.663 56.287 0.033 0.000 0.810 212 K CB 1.159 33.675 32.500 0.026 0.000 1.315 212 K HN 0.820 nan 8.250 nan 0.000 0.433 213 E N 1.386 121.606 120.200 0.034 0.000 2.415 213 E HA -0.031 4.319 4.350 -0.000 0.000 0.262 213 E C 0.639 177.238 176.600 -0.002 0.000 1.038 213 E CA 0.683 57.097 56.400 0.023 0.000 0.921 213 E CB 1.254 30.966 29.700 0.021 0.000 0.950 213 E HN 0.807 nan 8.360 nan 0.000 0.438 214 T N -2.554 111.989 114.554 -0.019 0.000 2.969 214 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 214 T C 1.131 175.800 174.700 -0.052 0.000 1.021 214 T CA 0.261 62.333 62.100 -0.047 0.000 1.003 214 T CB -0.046 68.775 68.868 -0.079 0.000 1.040 214 T HN 0.503 nan 8.240 nan 0.000 0.492 228 Y N -2.557 117.593 120.300 -0.251 0.000 2.506 228 Y HA 0.258 4.808 4.550 -0.000 0.000 0.290 228 Y C 1.396 177.305 175.900 0.016 0.000 1.003 228 Y CA -0.443 57.651 58.100 -0.010 0.000 1.082 228 Y CB -0.205 38.344 38.460 0.148 0.000 1.399 228 Y HN 0.341 nan 8.280 nan 0.000 0.586 229 Y N -0.169 120.070 120.300 -0.102 0.000 2.467 229 Y HA 0.557 5.107 4.550 -0.000 0.000 0.250 229 Y C 0.589 176.433 175.900 -0.093 0.000 1.155 229 Y CA -0.933 57.122 58.100 -0.074 0.000 1.249 229 Y CB -0.293 38.093 38.460 -0.124 0.000 1.146 229 Y HN -0.037 nan 8.280 nan 0.000 0.524 230 V N 1.800 121.245 119.914 -0.783 0.000 3.441 230 V HA 0.692 4.812 4.120 -0.000 0.000 0.300 230 V C 0.415 176.370 176.094 -0.232 0.000 1.091 230 V CA -0.330 61.644 62.300 -0.543 0.000 1.099 230 V CB 0.935 32.424 31.823 -0.558 0.000 1.138 230 V HN 0.451 nan 8.190 nan 0.000 0.471 231 A N 4.217 126.941 122.820 -0.160 0.000 2.281 231 A HA 0.817 5.137 4.320 -0.000 0.000 0.329 231 A C -1.884 175.651 177.584 -0.081 0.000 1.122 231 A CA -1.167 50.817 52.037 -0.090 0.000 0.850 231 A CB 1.113 20.074 19.000 -0.066 0.000 1.207 231 A HN 0.761 nan 8.150 nan 0.000 0.495 232 P HA 0.061 nan 4.420 nan 0.000 0.245 232 P C 0.295 177.564 177.300 -0.052 0.000 1.203 232 P CA 0.709 63.779 63.100 -0.051 0.000 0.792 232 P CB 0.323 32.002 31.700 -0.035 0.000 0.997 233 E N -0.145 120.025 120.200 -0.051 0.000 2.216 233 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 233 E C 1.815 178.381 176.600 -0.055 0.000 0.988 233 E CA 0.616 56.985 56.400 -0.052 0.000 0.834 233 E CB -0.601 29.073 29.700 -0.045 0.000 0.772 233 E HN 0.030 nan 8.360 nan 0.000 0.479 234 V N 1.090 120.968 119.914 -0.061 0.000 3.235 234 V HA -0.016 4.104 4.120 -0.000 0.000 0.259 234 V C 1.029 177.081 176.094 -0.070 0.000 1.133 234 V CA 0.661 62.922 62.300 -0.066 0.000 1.128 234 V CB -0.168 31.606 31.823 -0.081 0.000 0.757 234 V HN 0.285 nan 8.190 nan 0.000 0.469 235 L N 1.919 123.100 121.223 -0.071 0.000 2.727 235 L HA 0.454 4.794 4.340 -0.000 0.000 0.237 235 L C 0.956 177.794 176.870 -0.054 0.000 1.370 235 L CA 0.230 55.033 54.840 -0.062 0.000 1.248 235 L CB -1.271 40.752 42.059 -0.061 0.000 1.556 235 L HN 0.407 nan 8.230 nan 0.000 0.420 236 G N 1.565 110.333 108.800 -0.053 0.000 2.797 236 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 236 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 236 G C -2.184 172.681 174.900 -0.059 0.000 1.452 236 G CA -0.871 44.199 45.100 -0.051 0.000 0.986 236 G HN 0.315 nan 8.290 nan 0.000 0.595 237 P HA 0.226 nan 4.420 nan 0.000 0.296 237 P C 0.330 177.573 177.300 -0.096 0.000 1.407 237 P CA 1.079 64.131 63.100 -0.080 0.000 0.793 237 P CB 0.257 31.909 31.700 -0.080 0.000 1.675 238 E N -2.897 117.228 120.200 -0.125 0.000 5.459 238 E HA 0.056 4.406 4.350 -0.000 0.000 0.351 238 E C -1.030 175.437 176.600 -0.223 0.000 1.059 238 E CA -0.298 56.016 56.400 -0.143 0.000 0.905 238 E CB -0.383 29.245 29.700 -0.120 0.000 1.024 238 E HN 0.116 nan 8.360 nan 0.000 0.639 239 K N 2.033 122.289 120.400 -0.240 0.000 2.132 239 K HA 0.252 4.572 4.320 -0.000 0.000 0.240 239 K C 0.600 176.990 176.600 -0.351 0.000 1.036 239 K CA 0.413 56.461 56.287 -0.399 0.000 0.888 239 K CB 0.203 32.578 32.500 -0.207 0.000 1.071 239 K HN 0.431 nan 8.250 nan 0.000 0.502 240 Y N -0.162 120.112 120.300 -0.044 0.000 2.421 240 Y HA -0.200 4.350 4.550 -0.000 0.000 0.292 240 Y C 1.305 177.175 175.900 -0.050 0.000 1.136 240 Y CA 0.604 58.678 58.100 -0.045 0.000 1.255 240 Y CB -0.576 37.857 38.460 -0.044 0.000 0.991 240 Y HN 0.618 nan 8.280 nan 0.000 0.552 241 D N 1.252 121.718 120.400 0.111 0.000 3.725 241 D HA -0.342 4.298 4.640 -0.000 0.000 0.413 241 D C 1.794 178.090 176.300 -0.008 0.000 1.205 241 D CA 2.376 56.397 54.000 0.034 0.000 1.211 241 D CB -0.565 40.225 40.800 -0.017 0.000 0.901 241 D HN 0.360 nan 8.370 nan 0.000 0.578 242 K N 0.078 120.411 120.400 -0.111 0.000 2.074 242 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 242 K C 2.267 178.852 176.600 -0.025 0.000 1.048 242 K CA 1.587 57.715 56.287 -0.266 0.000 0.926 242 K CB -0.282 31.877 32.500 -0.569 0.000 0.713 242 K HN 0.291 nan 8.250 nan 0.000 0.444 243 S N 0.311 116.031 115.700 0.033 0.000 2.507 243 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 243 S C 2.158 176.843 174.600 0.140 0.000 0.988 243 S CA 0.929 59.193 58.200 0.108 0.000 0.944 243 S CB -0.599 62.668 63.200 0.111 0.000 0.762 243 S HN 0.293 nan 8.310 nan 0.000 0.526 244 C N 1.965 121.331 119.300 0.110 0.000 2.425 244 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 244 C C 2.502 177.587 174.990 0.159 0.000 1.280 244 C CA 0.755 59.839 59.018 0.109 0.000 1.744 244 C CB -1.266 26.504 27.740 0.051 0.000 1.989 244 C HN 0.588 nan 8.230 nan 0.000 0.491 245 D N 0.457 120.943 120.400 0.144 0.000 2.144 245 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 245 D C 2.106 178.434 176.300 0.047 0.000 0.984 245 D CA 1.181 55.235 54.000 0.090 0.000 0.834 245 D CB -0.360 40.527 40.800 0.145 0.000 0.955 245 D HN 0.267 nan 8.370 nan 0.000 0.465 246 M N -0.060 119.608 119.600 0.114 0.000 2.065 246 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 246 M C 2.018 178.373 176.300 0.091 0.000 1.071 246 M CA 1.054 56.395 55.300 0.067 0.000 1.109 246 M CB -1.381 31.295 32.600 0.127 0.000 1.313 246 M HN 0.309 nan 8.290 nan 0.000 0.408 247 W N 0.842 122.135 121.300 -0.012 0.000 2.315 247 W HA -0.261 4.398 4.660 -0.000 0.000 0.323 247 W C 2.159 178.658 176.519 -0.034 0.000 1.233 247 W CA 2.321 59.656 57.345 -0.017 0.000 1.267 247 W CB -0.927 28.517 29.460 -0.025 0.000 1.160 247 W HN 0.242 nan 8.180 nan 0.000 0.474 248 S N 1.622 117.451 115.700 0.215 0.000 2.369 248 S HA -0.304 4.166 4.470 -0.000 0.000 0.225 248 S C 1.820 176.354 174.600 -0.110 0.000 1.043 248 S CA 2.038 60.264 58.200 0.044 0.000 1.074 248 S CB -1.247 61.967 63.200 0.023 0.000 0.962 248 S HN 0.325 nan 8.310 nan 0.000 0.433 249 L N 1.513 122.661 121.223 -0.126 0.000 2.151 249 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 249 L C 2.222 179.002 176.870 -0.151 0.000 1.084 249 L CA 1.871 56.598 54.840 -0.190 0.000 0.764 249 L CB -0.949 40.920 42.059 -0.317 0.000 0.891 249 L HN 0.390 nan 8.230 nan 0.000 0.435 250 G N -1.961 106.731 108.800 -0.180 0.000 2.394 250 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 250 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 250 G C 1.537 176.332 174.900 -0.176 0.000 1.176 250 G CA 0.715 45.712 45.100 -0.172 0.000 0.786 250 G HN 0.257 nan 8.290 nan 0.000 0.533 251 V N 1.715 121.443 119.914 -0.310 0.000 2.250 251 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 251 V C 2.828 178.941 176.094 0.032 0.000 1.060 251 V CA 1.704 63.899 62.300 -0.176 0.000 1.030 251 V CB -0.424 31.302 31.823 -0.161 0.000 0.643 251 V HN 0.361 nan 8.190 nan 0.000 0.445 252 I N -0.768 119.812 120.570 0.018 0.000 2.248 252 I HA -0.378 3.792 4.170 -0.000 0.000 0.248 252 I C 2.461 178.691 176.117 0.188 0.000 1.107 252 I CA 2.506 63.861 61.300 0.091 0.000 1.373 252 I CB -0.518 37.469 38.000 -0.023 0.000 1.055 252 I HN 0.439 nan 8.210 nan 0.000 0.418 253 M N 0.131 119.818 119.600 0.144 0.000 2.059 253 M HA -0.305 4.175 4.480 -0.000 0.000 0.259 253 M C 2.574 179.007 176.300 0.220 0.000 1.072 253 M CA 1.954 57.369 55.300 0.192 0.000 1.117 253 M CB -0.562 32.139 32.600 0.168 0.000 1.320 253 M HN 0.106 nan 8.290 nan 0.000 0.408 254 Y N 1.148 121.512 120.300 0.107 0.000 2.030 254 Y HA -0.355 4.195 4.550 -0.000 0.000 0.272 254 Y C 1.882 177.824 175.900 0.070 0.000 1.185 254 Y CA 2.740 60.957 58.100 0.194 0.000 1.120 254 Y CB -0.491 38.029 38.460 0.100 0.000 0.955 254 Y HN 0.305 nan 8.280 nan 0.000 0.495 255 I N -0.272 120.490 120.570 0.319 0.000 2.058 255 I HA -0.375 3.795 4.170 -0.000 0.000 0.235 255 I C 2.469 178.559 176.117 -0.045 0.000 1.053 255 I CA 1.445 62.830 61.300 0.141 0.000 1.313 255 I CB -0.772 37.437 38.000 0.349 0.000 1.039 255 I HN 0.298 nan 8.210 nan 0.000 0.396 256 L N 0.662 121.986 121.223 0.168 0.000 2.483 256 L HA -0.255 4.085 4.340 -0.000 0.000 0.224 256 L C 2.051 178.946 176.870 0.042 0.000 1.135 256 L CA 1.741 56.689 54.840 0.180 0.000 0.790 256 L CB -0.294 41.978 42.059 0.355 0.000 0.911 256 L HN 0.400 nan 8.230 nan 0.000 0.445 257 L N -1.489 119.618 121.223 -0.193 0.000 2.590 257 L HA 0.005 4.345 4.340 -0.000 0.000 0.227 257 L C 1.368 177.807 176.870 -0.718 0.000 1.099 257 L CA 0.310 54.883 54.840 -0.445 0.000 0.872 257 L CB 0.302 41.995 42.059 -0.609 0.000 1.088 257 L HN 0.529 nan 8.230 nan 0.000 0.479 258 C N -3.832 115.024 119.300 -0.740 0.000 3.797 258 C HA 0.590 5.050 4.460 -0.000 0.000 0.321 258 C C 1.429 176.040 174.990 -0.632 0.000 2.729 258 C CA -0.427 58.090 59.018 -0.834 0.000 1.592 258 C CB -0.297 26.564 27.740 -1.466 0.000 3.301 258 C HN 0.593 nan 8.230 nan 0.000 0.365 259 G N 1.191 109.754 108.800 -0.394 0.000 2.257 259 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 259 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 259 G C -0.210 174.681 174.900 -0.016 0.000 0.984 259 G CA 1.618 46.593 45.100 -0.207 0.000 0.626 259 G HN 1.718 nan 8.290 nan 0.000 0.540 260 Y N -1.425 118.909 120.300 0.057 0.000 2.634 260 Y HA 0.841 5.391 4.550 -0.000 0.000 0.340 260 Y C -2.799 173.293 175.900 0.320 0.000 1.058 260 Y CA -2.863 55.347 58.100 0.184 0.000 1.081 260 Y CB 1.072 39.663 38.460 0.218 0.000 1.295 260 Y HN 0.072 nan 8.280 nan 0.000 0.487 261 P HA 0.233 nan 4.420 nan 0.000 0.294 261 P C -2.354 175.044 177.300 0.163 0.000 1.294 261 P CA -2.240 61.062 63.100 0.338 0.000 0.827 261 P CB 2.057 33.940 31.700 0.305 0.000 0.992 262 P HA -0.071 nan 4.420 nan 0.000 0.223 262 P C -0.231 176.481 177.300 -0.979 0.000 1.144 262 P CA 1.153 63.492 63.100 -1.268 0.000 0.783 262 P CB 0.007 30.543 31.700 -1.941 0.000 0.771 263 F N -0.941 118.963 119.950 -0.077 0.000 2.403 263 F HA 0.371 4.898 4.527 -0.000 0.000 0.355 263 F C 0.759 176.704 175.800 0.242 0.000 1.119 263 F CA -1.030 57.004 58.000 0.056 0.000 1.007 263 F CB 1.070 40.095 39.000 0.041 0.000 1.194 263 F HN -0.206 nan 8.300 nan 0.000 0.443 264 Y N 0.721 121.121 120.300 0.167 0.000 2.408 264 Y HA 0.278 4.828 4.550 -0.000 0.000 0.324 264 Y C 1.180 177.148 175.900 0.114 0.000 1.302 264 Y CA -0.302 57.864 58.100 0.111 0.000 1.384 264 Y CB 1.918 40.415 38.460 0.061 0.000 1.367 264 Y HN 0.622 nan 8.280 nan 0.000 0.525 265 S N -0.466 115.267 115.700 0.055 0.000 3.200 265 S HA 0.218 4.688 4.470 -0.000 0.000 0.209 265 S C -0.443 174.167 174.600 0.017 0.000 0.869 265 S CA 0.319 58.539 58.200 0.033 0.000 0.820 265 S CB -0.315 62.878 63.200 -0.013 0.000 0.834 265 S HN 0.916 nan 8.310 nan 0.000 0.622 274 G N -0.372 108.447 108.800 0.031 0.000 3.062 274 G HA2 0.141 4.101 3.960 -0.000 0.000 0.228 274 G HA3 0.141 4.101 3.960 -0.000 0.000 0.228 274 G C 1.099 176.044 174.900 0.074 0.000 1.094 274 G CA 0.385 45.513 45.100 0.046 0.000 0.782 274 G HN 0.189 nan 8.290 nan 0.000 0.541 275 M N -0.045 119.597 119.600 0.071 0.000 2.334 275 M HA 0.230 4.710 4.480 -0.000 0.000 0.266 275 M C 2.356 178.683 176.300 0.045 0.000 1.082 275 M CA 0.845 56.208 55.300 0.104 0.000 1.141 275 M CB 0.002 32.664 32.600 0.104 0.000 1.380 275 M HN 0.144 nan 8.290 nan 0.000 0.440 276 K N -0.136 120.269 120.400 0.009 0.000 1.985 276 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 276 K C 1.694 178.269 176.600 -0.042 0.000 1.047 276 K CA 2.188 58.452 56.287 -0.037 0.000 0.932 276 K CB -0.246 32.234 32.500 -0.033 0.000 0.716 276 K HN 0.469 nan 8.250 nan 0.000 0.439 277 T N -1.989 112.561 114.554 -0.007 0.000 3.085 277 T HA -0.013 4.336 4.350 -0.000 0.000 0.263 277 T C 1.757 176.476 174.700 0.032 0.000 1.127 277 T CA 0.579 62.678 62.100 -0.002 0.000 1.103 277 T CB 0.022 68.894 68.868 0.007 0.000 0.921 277 T HN 0.166 nan 8.240 nan 0.000 0.510 278 R N -0.166 120.378 120.500 0.073 0.000 2.246 278 R HA 0.428 4.768 4.340 -0.000 0.000 0.199 278 R C 1.978 178.393 176.300 0.192 0.000 0.984 278 R CA 0.220 56.423 56.100 0.172 0.000 1.015 278 R CB -0.130 30.319 30.300 0.250 0.000 0.930 278 R HN 0.435 nan 8.270 nan 0.000 0.475 279 I N -0.377 120.146 120.570 -0.079 0.000 2.584 279 I HA -0.107 4.062 4.170 -0.000 0.000 0.255 279 I C 2.101 178.067 176.117 -0.252 0.000 1.145 279 I CA 0.669 61.688 61.300 -0.467 0.000 1.462 279 I CB 0.002 37.699 38.000 -0.505 0.000 1.102 279 I HN 0.108 nan 8.210 nan 0.000 0.433 280 R N 0.214 120.626 120.500 -0.146 0.000 2.090 280 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 280 R C 1.966 178.247 176.300 -0.032 0.000 1.110 280 R CA 1.065 57.094 56.100 -0.119 0.000 0.973 280 R CB -0.013 30.230 30.300 -0.095 0.000 0.869 280 R HN 0.255 nan 8.270 nan 0.000 0.440 281 M N -0.429 119.189 119.600 0.030 0.000 2.561 281 M HA 0.114 4.594 4.480 -0.000 0.000 0.238 281 M C 0.740 177.125 176.300 0.142 0.000 1.131 281 M CA 0.544 55.885 55.300 0.068 0.000 1.046 281 M CB 0.093 32.733 32.600 0.067 0.000 1.532 281 M HN 0.352 nan 8.290 nan 0.000 0.497 282 G N 2.478 111.421 108.800 0.239 0.000 2.323 282 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.292 282 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.292 282 G C -0.147 175.020 174.900 0.445 0.000 1.040 282 G CA 0.138 45.502 45.100 0.439 0.000 0.942 282 G HN 0.562 nan 8.290 nan 0.000 0.506 283 Q N -0.840 119.209 119.800 0.415 0.000 2.274 283 Q HA 0.647 4.987 4.340 -0.000 0.000 0.256 283 Q C 0.306 176.453 176.000 0.246 0.000 0.927 283 Q CA -0.258 55.669 55.803 0.207 0.000 0.939 283 Q CB 1.071 29.893 28.738 0.139 0.000 1.201 283 Q HN 0.847 nan 8.270 nan 0.000 0.426 284 Y N -0.545 119.625 120.300 -0.218 0.000 2.771 284 Y HA 0.588 5.138 4.550 -0.000 0.000 0.278 284 Y C -1.246 174.419 175.900 -0.392 0.000 1.759 284 Y CA -1.165 56.694 58.100 -0.402 0.000 1.069 284 Y CB 1.288 39.293 38.460 -0.757 0.000 3.133 284 Y HN 0.482 nan 8.280 nan 0.000 0.333 285 E N -0.649 119.327 120.200 -0.374 0.000 2.392 285 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 285 E C -2.240 174.135 176.600 -0.375 0.000 1.088 285 E CA -0.630 55.537 56.400 -0.388 0.000 0.850 285 E CB 2.254 31.859 29.700 -0.159 0.000 1.267 285 E HN 0.537 nan 8.360 nan 0.000 0.438 286 F N 2.289 122.053 119.950 -0.310 0.000 2.664 286 F HA 0.255 4.782 4.527 -0.000 0.000 0.322 286 F C -1.965 173.642 175.800 -0.322 0.000 1.324 286 F CA -1.538 55.977 58.000 -0.807 0.000 1.154 286 F CB 0.711 39.171 39.000 -0.899 0.000 1.236 286 F HN 0.032 nan 8.300 nan 0.000 0.532 287 P HA 0.073 nan 4.420 nan 0.000 0.274 287 P C -0.660 176.866 177.300 0.377 0.000 1.260 287 P CA -0.111 63.154 63.100 0.275 0.000 0.793 287 P CB 1.164 32.995 31.700 0.217 0.000 1.048 288 N N -0.047 118.774 118.700 0.201 0.000 2.592 288 N HA 0.289 5.029 4.740 -0.000 0.000 0.292 288 N C -1.796 173.777 175.510 0.105 0.000 1.260 288 N CA -1.449 51.684 53.050 0.138 0.000 0.910 288 N CB 0.314 38.859 38.487 0.097 0.000 1.257 288 N HN 0.353 nan 8.380 nan 0.000 0.569 289 P HA 0.121 nan 4.420 nan 0.000 0.253 289 P C 0.328 177.536 177.300 -0.153 0.000 1.281 289 P CA 0.524 63.658 63.100 0.057 0.000 0.792 289 P CB 0.376 32.158 31.700 0.137 0.000 1.193 290 E N -0.238 119.806 120.200 -0.259 0.000 2.070 290 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 290 E C 1.153 177.376 176.600 -0.628 0.000 1.004 290 E CA 1.812 57.783 56.400 -0.715 0.000 0.805 290 E CB -0.516 28.941 29.700 -0.405 0.000 0.744 290 E HN 0.431 nan 8.360 nan 0.000 0.451 291 W N -0.429 120.721 121.300 -0.251 0.000 2.996 291 W HA 0.134 4.794 4.660 -0.000 0.000 0.270 291 W C 2.466 178.885 176.519 -0.168 0.000 1.280 291 W CA 0.443 57.658 57.345 -0.217 0.000 1.549 291 W CB -0.241 29.130 29.460 -0.149 0.000 1.079 291 W HN 0.025 nan 8.180 nan 0.000 0.629 292 S N 1.112 116.862 115.700 0.083 0.000 2.381 292 S HA -0.291 4.179 4.470 -0.000 0.000 0.230 292 S C 1.557 176.171 174.600 0.023 0.000 1.052 292 S CA 1.992 60.222 58.200 0.051 0.000 1.068 292 S CB -0.302 62.922 63.200 0.040 0.000 0.918 292 S HN 0.264 nan 8.310 nan 0.000 0.448 293 E N 0.487 120.690 120.200 0.005 0.000 2.479 293 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 293 E C 0.053 176.647 176.600 -0.009 0.000 1.049 293 E CA -0.076 56.326 56.400 0.003 0.000 0.870 293 E CB 0.182 29.890 29.700 0.013 0.000 0.944 293 E HN 0.381 nan 8.360 nan 0.000 0.492 294 V N 2.670 122.578 119.914 -0.010 0.000 2.458 294 V HA -0.091 4.029 4.120 -0.000 0.000 0.287 294 V C 0.869 176.936 176.094 -0.046 0.000 1.009 294 V CA 0.278 62.573 62.300 -0.009 0.000 1.091 294 V CB 0.625 32.520 31.823 0.119 0.000 0.960 294 V HN 0.143 nan 8.190 nan 0.000 0.476 295 S N 3.854 119.518 115.700 -0.060 0.000 2.558 295 S HA -0.108 4.362 4.470 -0.000 0.000 0.297 295 S C 1.132 175.634 174.600 -0.163 0.000 1.283 295 S CA 0.289 58.437 58.200 -0.086 0.000 1.044 295 S CB 0.409 63.571 63.200 -0.064 0.000 0.789 295 S HN 0.900 nan 8.310 nan 0.000 0.500 296 E N 1.905 122.027 120.200 -0.130 0.000 2.489 296 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 296 E C 1.554 178.065 176.600 -0.149 0.000 1.057 296 E CA 0.903 57.210 56.400 -0.156 0.000 0.866 296 E CB 0.028 29.672 29.700 -0.094 0.000 0.916 296 E HN 0.826 nan 8.360 nan 0.000 0.500 297 E N -1.031 119.086 120.200 -0.138 0.000 2.276 297 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 297 E C 1.253 177.713 176.600 -0.234 0.000 0.983 297 E CA 0.685 57.029 56.400 -0.094 0.000 0.861 297 E CB 0.233 29.933 29.700 0.000 0.000 0.817 297 E HN 0.147 nan 8.360 nan 0.000 0.485 298 V N 1.614 121.274 119.914 -0.423 0.000 2.535 298 V HA -0.091 4.028 4.120 -0.000 0.000 0.246 298 V C 2.172 177.935 176.094 -0.551 0.000 1.045 298 V CA 1.448 63.320 62.300 -0.714 0.000 1.058 298 V CB -0.337 30.911 31.823 -0.958 0.000 0.689 298 V HN 0.179 nan 8.190 nan 0.000 0.461 299 K N -0.435 119.623 120.400 -0.570 0.000 2.152 299 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 299 K C 2.132 178.551 176.600 -0.301 0.000 1.048 299 K CA 1.663 57.441 56.287 -0.849 0.000 0.933 299 K CB -0.265 31.551 32.500 -1.139 0.000 0.721 299 K HN 0.272 nan 8.250 nan 0.000 0.447 300 M N 1.125 120.606 119.600 -0.199 0.000 2.077 300 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 300 M C 1.947 178.247 176.300 0.000 0.000 1.070 300 M CA 1.195 56.471 55.300 -0.041 0.000 1.125 300 M CB -0.578 32.013 32.600 -0.014 0.000 1.339 300 M HN 0.098 nan 8.290 nan 0.000 0.409 301 L N 0.517 121.688 121.223 -0.087 0.000 1.990 301 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 301 L C 2.132 178.995 176.870 -0.011 0.000 1.072 301 L CA 1.988 56.772 54.840 -0.093 0.000 0.755 301 L CB -1.096 40.680 42.059 -0.473 0.000 0.889 301 L HN 0.438 nan 8.230 nan 0.000 0.432 302 I N -0.637 119.906 120.570 -0.046 0.000 2.761 302 I HA -0.297 3.873 4.170 -0.000 0.000 0.266 302 I C 2.305 178.517 176.117 0.158 0.000 1.239 302 I CA 0.940 62.285 61.300 0.075 0.000 1.451 302 I CB -0.362 37.739 38.000 0.168 0.000 1.096 302 I HN 0.380 nan 8.210 nan 0.000 0.465 303 R N 0.180 120.782 120.500 0.170 0.000 2.175 303 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 303 R C 1.363 177.755 176.300 0.155 0.000 1.018 303 R CA 0.598 56.821 56.100 0.205 0.000 1.029 303 R CB -0.177 30.235 30.300 0.187 0.000 0.959 303 R HN 0.376 nan 8.270 nan 0.000 0.480 304 N N 0.612 119.390 118.700 0.131 0.000 2.515 304 N HA 0.032 4.772 4.740 -0.000 0.000 0.191 304 N C 1.102 176.698 175.510 0.143 0.000 1.182 304 N CA 0.390 53.521 53.050 0.135 0.000 0.879 304 N CB 0.276 38.845 38.487 0.137 0.000 0.984 304 N HN 0.116 nan 8.380 nan 0.000 0.453 305 L N -0.680 120.613 121.223 0.117 0.000 2.575 305 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 305 L C 0.602 177.500 176.870 0.047 0.000 1.075 305 L CA 0.343 55.234 54.840 0.085 0.000 0.867 305 L CB 0.358 42.440 42.059 0.038 0.000 1.097 305 L HN 0.166 nan 8.230 nan 0.000 0.485 306 L N -0.156 121.081 121.223 0.024 0.000 3.017 306 L HA 0.195 4.535 4.340 -0.000 0.000 0.255 306 L C 0.111 177.212 176.870 0.384 0.000 1.247 306 L CA -0.263 54.547 54.840 -0.049 0.000 1.038 306 L CB -0.025 41.815 42.059 -0.365 0.000 1.380 306 L HN -0.034 nan 8.230 nan 0.000 0.548 307 K N 1.071 121.663 120.400 0.322 0.000 2.447 307 K HA 0.034 4.354 4.320 -0.000 0.000 0.281 307 K C 1.424 178.208 176.600 0.307 0.000 1.031 307 K CA 0.263 56.715 56.287 0.277 0.000 1.019 307 K CB 1.119 33.733 32.500 0.190 0.000 0.918 307 K HN 0.201 nan 8.250 nan 0.000 0.476 308 T N -1.233 113.452 114.554 0.219 0.000 2.995 308 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 308 T C 0.698 175.394 174.700 -0.007 0.000 1.091 308 T CA 0.409 62.556 62.100 0.078 0.000 1.128 308 T CB 0.096 68.990 68.868 0.044 0.000 0.891 308 T HN 0.430 nan 8.240 nan 0.000 0.492 309 E N 2.773 122.997 120.200 0.040 0.000 2.152 309 E HA 0.290 4.640 4.350 -0.000 0.000 0.285 309 E C -2.008 174.618 176.600 0.043 0.000 1.043 309 E CA -3.042 53.367 56.400 0.016 0.000 0.839 309 E CB 1.411 31.130 29.700 0.031 0.000 1.069 309 E HN 0.041 nan 8.360 nan 0.000 0.399 310 P HA -0.135 nan 4.420 nan 0.000 0.221 310 P C 0.921 178.288 177.300 0.111 0.000 1.145 310 P CA 1.256 64.394 63.100 0.064 0.000 0.795 310 P CB 0.280 32.019 31.700 0.065 0.000 0.775 311 T N -2.958 111.659 114.554 0.104 0.000 3.057 311 T HA 0.014 4.364 4.350 -0.000 0.000 0.254 311 T C 1.785 176.533 174.700 0.081 0.000 1.094 311 T CA 0.439 62.596 62.100 0.095 0.000 1.088 311 T CB -0.571 68.353 68.868 0.095 0.000 0.934 311 T HN 0.026 nan 8.240 nan 0.000 0.497 312 Q N 0.232 120.081 119.800 0.082 0.000 2.291 312 Q HA 0.099 4.439 4.340 -0.000 0.000 0.205 312 Q C 1.052 177.112 176.000 0.101 0.000 0.970 312 Q CA 0.356 56.209 55.803 0.083 0.000 0.876 312 Q CB 0.061 28.848 28.738 0.082 0.000 0.935 312 Q HN 0.452 nan 8.270 nan 0.000 0.455 313 R N 1.139 121.710 120.500 0.118 0.000 2.570 313 R HA 0.051 4.391 4.340 -0.000 0.000 0.277 313 R C 0.270 176.648 176.300 0.131 0.000 1.039 313 R CA -0.140 56.044 56.100 0.141 0.000 1.065 313 R CB 0.407 30.806 30.300 0.165 0.000 0.964 313 R HN 0.129 nan 8.270 nan 0.000 0.428 314 M N 2.616 122.303 119.600 0.145 0.000 2.247 314 M HA -0.042 4.438 4.480 -0.000 0.000 0.318 314 M C -0.079 176.314 176.300 0.155 0.000 1.054 314 M CA 0.898 56.291 55.300 0.156 0.000 1.117 314 M CB 0.612 33.333 32.600 0.203 0.000 1.515 314 M HN 0.752 nan 8.290 nan 0.000 0.442 315 T N 1.490 116.137 114.554 0.154 0.000 2.945 315 T HA 0.328 4.678 4.350 -0.000 0.000 0.286 315 T C 0.703 175.512 174.700 0.182 0.000 1.025 315 T CA -0.981 61.208 62.100 0.149 0.000 1.039 315 T CB 1.196 70.133 68.868 0.115 0.000 1.068 315 T HN 0.722 nan 8.240 nan 0.000 0.497 316 I N 1.659 122.341 120.570 0.186 0.000 2.423 316 I HA -0.073 4.096 4.170 -0.000 0.000 0.254 316 I C 2.293 178.535 176.117 0.207 0.000 1.151 316 I CA 1.741 63.135 61.300 0.156 0.000 1.421 316 I CB -0.493 37.559 38.000 0.085 0.000 1.079 316 I HN 0.907 nan 8.210 nan 0.000 0.431 317 T N -0.026 114.632 114.554 0.173 0.000 2.896 317 T HA -0.088 4.261 4.350 -0.000 0.000 0.263 317 T C 1.695 176.487 174.700 0.153 0.000 1.050 317 T CA 1.291 63.478 62.100 0.146 0.000 1.140 317 T CB -0.120 68.810 68.868 0.103 0.000 0.877 317 T HN 0.453 nan 8.240 nan 0.000 0.457 318 E N 0.649 120.945 120.200 0.159 0.000 2.051 318 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 318 E C 1.872 178.586 176.600 0.190 0.000 0.991 318 E CA 1.069 57.556 56.400 0.145 0.000 0.799 318 E CB -0.343 29.442 29.700 0.140 0.000 0.748 318 E HN 0.470 nan 8.360 nan 0.000 0.449 319 F N 1.336 121.356 119.950 0.117 0.000 2.091 319 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 319 F C 2.081 177.960 175.800 0.133 0.000 1.103 319 F CA 1.306 59.389 58.000 0.138 0.000 1.228 319 F CB 0.003 39.060 39.000 0.095 0.000 0.984 319 F HN -0.034 nan 8.300 nan 0.000 0.477 320 M N 0.215 119.967 119.600 0.253 0.000 2.686 320 M HA -0.082 4.398 4.480 -0.000 0.000 0.246 320 M C 0.892 177.206 176.300 0.022 0.000 1.096 320 M CA 0.888 56.268 55.300 0.132 0.000 1.076 320 M CB -1.257 31.449 32.600 0.177 0.000 1.504 320 M HN 0.272 nan 8.290 nan 0.000 0.524 321 N N -1.555 117.160 118.700 0.025 0.000 2.171 321 N HA -0.013 4.727 4.740 -0.000 0.000 0.212 321 N C 0.174 175.680 175.510 -0.008 0.000 1.184 321 N CA -0.010 53.045 53.050 0.009 0.000 0.888 321 N CB 0.516 39.015 38.487 0.020 0.000 1.038 321 N HN 0.311 nan 8.380 nan 0.000 0.517 322 H N 2.705 121.715 119.070 -0.099 0.000 3.034 322 H HA 0.046 4.602 4.556 -0.000 0.000 0.324 322 H C -1.573 173.723 175.328 -0.054 0.000 1.015 322 H CA -0.620 55.380 56.048 -0.080 0.000 1.429 322 H CB 1.516 31.197 29.762 -0.135 0.000 1.429 322 H HN -0.042 nan 8.280 nan 0.000 0.585 323 P HA -0.108 nan 4.420 nan 0.000 0.226 323 P C 1.246 178.666 177.300 0.200 0.000 1.153 323 P CA 0.819 63.989 63.100 0.117 0.000 0.777 323 P CB -0.109 31.620 31.700 0.050 0.000 0.794 324 W N -0.243 121.161 121.300 0.174 0.000 2.525 324 W HA -0.061 4.599 4.660 -0.000 0.000 0.259 324 W C 1.367 177.818 176.519 -0.113 0.000 1.253 324 W CA 1.141 58.471 57.345 -0.026 0.000 1.262 324 W CB -0.085 29.272 29.460 -0.172 0.000 1.122 324 W HN -0.157 nan 8.180 nan 0.000 0.607 325 I N -1.003 119.546 120.570 -0.036 0.000 3.300 325 I HA -0.033 4.137 4.170 -0.000 0.000 0.279 325 I C 2.056 178.080 176.117 -0.155 0.000 1.172 325 I CA 0.693 61.867 61.300 -0.210 0.000 1.431 325 I CB -1.014 36.783 38.000 -0.338 0.000 1.240 325 I HN 0.005 nan 8.210 nan 0.000 0.453 326 M N 0.592 120.143 119.600 -0.082 0.000 2.123 326 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 326 M C 0.496 176.752 176.300 -0.073 0.000 1.069 326 M CA 1.562 56.826 55.300 -0.061 0.000 1.133 326 M CB 0.206 32.788 32.600 -0.031 0.000 1.356 326 M HN 0.063 nan 8.290 nan 0.000 0.415 327 Q N 0.315 120.071 119.800 -0.073 0.000 2.681 327 Q HA 0.171 4.511 4.340 -0.000 0.000 0.222 327 Q C 0.649 176.559 176.000 -0.151 0.000 1.258 327 Q CA -0.415 55.338 55.803 -0.083 0.000 1.014 327 Q CB 0.496 29.206 28.738 -0.047 0.000 1.384 327 Q HN 0.285 nan 8.270 nan 0.000 0.570 328 S N 0.134 115.726 115.700 -0.179 0.000 2.453 328 S HA -0.078 4.391 4.470 -0.000 0.000 0.231 328 S C 1.386 175.868 174.600 -0.198 0.000 1.005 328 S CA 0.911 58.954 58.200 -0.261 0.000 0.949 328 S CB 0.260 63.326 63.200 -0.224 0.000 0.774 328 S HN 0.553 nan 8.310 nan 0.000 0.510 329 T N 1.391 115.869 114.554 -0.127 0.000 3.129 329 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 329 T C 1.153 175.810 174.700 -0.072 0.000 1.117 329 T CA 0.339 62.386 62.100 -0.089 0.000 1.034 329 T CB 0.121 68.952 68.868 -0.062 0.000 0.968 329 T HN 0.171 nan 8.240 nan 0.000 0.526 330 K N 0.832 121.185 120.400 -0.078 0.000 2.402 330 K HA 0.289 4.609 4.320 -0.000 0.000 0.203 330 K C 0.301 176.870 176.600 -0.052 0.000 1.077 330 K CA -0.010 56.247 56.287 -0.050 0.000 1.051 330 K CB 0.523 33.004 32.500 -0.031 0.000 0.907 330 K HN 0.206 nan 8.250 nan 0.000 0.554 331 V N 4.938 124.789 119.914 -0.105 0.000 2.585 331 V HA 0.064 4.184 4.120 -0.000 0.000 0.296 331 V C -2.228 173.823 176.094 -0.071 0.000 1.035 331 V CA -1.279 60.954 62.300 -0.111 0.000 1.084 331 V CB 0.339 31.971 31.823 -0.318 0.000 0.953 331 V HN 0.026 nan 8.190 nan 0.000 0.483 332 P HA 0.137 nan 4.420 nan 0.000 0.271 332 P C 0.053 177.338 177.300 -0.025 0.000 1.216 332 P CA -0.145 62.949 63.100 -0.010 0.000 0.776 332 P CB 0.310 32.020 31.700 0.016 0.000 0.881 333 Q N 0.180 119.964 119.800 -0.026 0.000 2.253 333 Q HA 0.037 4.377 4.340 -0.000 0.000 0.210 333 Q C 0.423 176.412 176.000 -0.018 0.000 0.907 333 Q CA -0.025 55.759 55.803 -0.031 0.000 0.948 333 Q CB -0.589 28.134 28.738 -0.024 0.000 1.033 333 Q HN 0.439 nan 8.270 nan 0.000 0.471 334 T N 2.748 117.296 114.554 -0.010 0.000 2.723 334 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 334 T C -2.389 172.307 174.700 -0.007 0.000 1.019 334 T CA -0.890 61.208 62.100 -0.002 0.000 1.155 334 T CB 0.319 69.188 68.868 0.002 0.000 1.024 334 T HN 0.065 nan 8.240 nan 0.000 0.491 335 P HA 0.384 nan 4.420 nan 0.000 0.278 335 P C -0.860 176.482 177.300 0.069 0.000 1.238 335 P CA -0.838 62.284 63.100 0.037 0.000 0.794 335 P CB 0.569 32.289 31.700 0.033 0.000 0.955 336 L N 3.389 124.669 121.223 0.095 0.000 2.346 336 L HA 0.283 4.623 4.340 -0.000 0.000 0.274 336 L C 0.898 177.897 176.870 0.214 0.000 1.007 336 L CA -0.616 54.281 54.840 0.095 0.000 0.818 336 L CB 1.058 43.110 42.059 -0.011 0.000 1.284 336 L HN 0.448 nan 8.230 nan 0.000 0.424 337 H N 1.068 120.070 119.070 -0.114 0.000 2.556 337 H HA 0.090 4.646 4.556 -0.000 0.000 0.273 337 H C 1.482 176.752 175.328 -0.096 0.000 1.030 337 H CA 0.253 56.249 56.048 -0.087 0.000 1.156 337 H CB -0.434 29.276 29.762 -0.086 0.000 1.326 337 H HN 0.541 nan 8.280 nan 0.000 0.609 338 T N -0.889 113.682 114.554 0.029 0.000 2.684 338 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 338 T C 2.332 176.972 174.700 -0.099 0.000 1.036 338 T CA 1.781 63.847 62.100 -0.056 0.000 1.148 338 T CB -0.167 68.756 68.868 0.091 0.000 0.863 338 T HN 0.410 nan 8.240 nan 0.000 0.436 339 S N 0.634 116.274 115.700 -0.100 0.000 2.348 339 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 339 S C 2.212 176.755 174.600 -0.094 0.000 1.033 339 S CA 1.306 59.412 58.200 -0.157 0.000 1.010 339 S CB -0.127 62.982 63.200 -0.152 0.000 0.891 339 S HN 0.468 nan 8.310 nan 0.000 0.442 340 R N 0.399 120.868 120.500 -0.051 0.000 2.070 340 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 340 R C 2.226 178.524 176.300 -0.003 0.000 1.138 340 R CA 1.610 57.692 56.100 -0.030 0.000 0.936 340 R CB -0.993 29.289 30.300 -0.029 0.000 0.839 340 R HN 0.304 nan 8.270 nan 0.000 0.429 341 V N 1.534 121.466 119.914 0.031 0.000 2.636 341 V HA -0.181 3.939 4.120 -0.000 0.000 0.258 341 V C 1.599 177.723 176.094 0.050 0.000 1.092 341 V CA 1.151 63.495 62.300 0.075 0.000 1.110 341 V CB -0.521 31.394 31.823 0.153 0.000 0.685 341 V HN 0.209 nan 8.190 nan 0.000 0.481 342 L N -0.265 120.952 121.223 -0.009 0.000 2.718 342 L HA 0.190 4.530 4.340 -0.000 0.000 0.242 342 L C 1.419 178.280 176.870 -0.015 0.000 1.203 342 L CA 0.782 55.599 54.840 -0.038 0.000 1.011 342 L CB -0.908 41.067 42.059 -0.140 0.000 1.250 342 L HN 0.158 nan 8.230 nan 0.000 0.437 343 K N -0.223 120.182 120.400 0.008 0.000 2.530 343 K HA 0.140 4.459 4.320 -0.000 0.000 0.218 343 K C 1.645 178.261 176.600 0.028 0.000 1.064 343 K CA 0.608 56.902 56.287 0.012 0.000 1.084 343 K CB -0.762 31.743 32.500 0.008 0.000 1.392 343 K HN -0.047 nan 8.250 nan 0.000 0.465 344 E N 1.038 121.256 120.200 0.031 0.000 2.335 344 E HA -0.238 4.112 4.350 -0.000 0.000 0.236 344 E C 0.606 177.232 176.600 0.043 0.000 1.103 344 E CA 2.443 58.864 56.400 0.035 0.000 1.010 344 E CB -0.754 28.969 29.700 0.038 0.000 0.859 344 E HN 0.622 nan 8.360 nan 0.000 0.473 345 D N 0.000 120.436 120.400 0.060 0.000 6.856 345 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 345 D CA 0.000 nan 54.000 nan 0.000 0.868 345 D CB 0.000 nan 40.800 nan 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683