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 3o66_1_A DATA FIRST_RESID 31 DATA SEQUENCE TKNDVKITAL STSESQIISH XLRLLIEHDT HGKIKPTLVN NLGSSTIQHN DATA SEQUENCE ALINGDANIS GVRYNGTDLT GALKEAPIKD PKKAXIATQQ GFKKKFDQTF DATA SEQUENCE FDSYGFANTY AFXVTKETAK KYHLETVSDL AKHSKDLRLG XDSSWXNXXG DATA SEQUENCE DGYEGFKKEY GFDFGTVRPX QIGLVYDALN TEKLDVALGY STDGRIAAYD DATA SEQUENCE LKVLKDDKQF FPPYAASAVA TNELLRQHPE LKTTINKLTG KISTSEXQRL DATA SEQUENCE NYEADGKGKE PAVVAEEFLK KHHYFD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 31 T C 0.000 174.727 174.700 0.045 0.000 1.109 31 T CA 0.000 62.169 62.100 0.116 0.000 1.349 31 T CB 0.000 69.072 68.868 0.340 0.000 0.612 32 K N 0.503 120.958 120.400 0.091 0.000 2.579 32 K HA 0.785 5.104 4.320 -0.002 0.000 0.257 32 K C -0.874 175.772 176.600 0.078 0.000 0.950 32 K CA 0.248 56.547 56.287 0.021 0.000 0.862 32 K CB 0.850 33.373 32.500 0.038 0.000 1.317 32 K HN 1.649 nan 8.250 nan 0.000 0.436 33 N N -0.101 118.594 118.700 -0.009 0.000 3.297 33 N HA 0.195 4.934 4.740 -0.002 0.000 0.310 33 N C -1.975 173.537 175.510 0.003 0.000 1.309 33 N CA -0.201 52.888 53.050 0.065 0.000 0.802 33 N CB 0.817 39.505 38.487 0.334 0.000 1.751 33 N HN 0.535 nan 8.380 nan 0.000 0.369 34 D N 0.342 120.766 120.400 0.041 0.000 2.303 34 D HA 0.511 5.150 4.640 -0.002 0.000 0.236 34 D C -0.999 175.308 176.300 0.011 0.000 1.068 34 D CA 0.058 54.068 54.000 0.017 0.000 0.830 34 D CB 1.673 42.490 40.800 0.027 0.000 1.109 34 D HN 0.268 nan 8.370 nan 0.000 0.496 35 V N 3.139 123.044 119.914 -0.014 0.000 2.577 35 V HA 0.400 4.518 4.120 -0.002 0.000 0.303 35 V C -0.245 175.838 176.094 -0.017 0.000 1.042 35 V CA -0.771 61.520 62.300 -0.015 0.000 0.872 35 V CB 2.072 33.871 31.823 -0.039 0.000 0.998 35 V HN 0.308 nan 8.190 nan 0.000 0.423 36 K N 5.251 125.642 120.400 -0.014 0.000 2.397 36 K HA 0.707 5.026 4.320 -0.002 0.000 0.253 36 K C -1.359 175.224 176.600 -0.028 0.000 0.932 36 K CA -0.506 55.768 56.287 -0.022 0.000 0.795 36 K CB 2.668 35.159 32.500 -0.016 0.000 1.159 36 K HN 0.535 nan 8.250 nan 0.000 0.424 37 I N 2.598 123.141 120.570 -0.046 0.000 2.362 37 I HA 0.155 4.324 4.170 -0.002 0.000 0.289 37 I C 0.487 176.568 176.117 -0.060 0.000 0.994 37 I CA -0.805 60.461 61.300 -0.055 0.000 1.158 37 I CB 1.770 39.723 38.000 -0.079 0.000 1.315 37 I HN 0.631 nan 8.210 nan 0.000 0.451 38 T N 3.153 117.681 114.554 -0.044 0.000 2.907 38 T HA 0.698 5.047 4.350 -0.002 0.000 0.298 38 T C -0.152 174.520 174.700 -0.046 0.000 1.017 38 T CA -0.598 61.480 62.100 -0.036 0.000 1.118 38 T CB 1.455 70.313 68.868 -0.016 0.000 0.948 38 T HN 0.706 nan 8.240 nan 0.000 0.531 39 A N 3.654 126.449 122.820 -0.043 0.000 2.449 39 A HA 0.706 5.025 4.320 -0.002 0.000 0.302 39 A C -0.178 177.398 177.584 -0.014 0.000 1.048 39 A CA -1.106 50.906 52.037 -0.041 0.000 0.708 39 A CB 1.145 20.100 19.000 -0.075 0.000 1.274 39 A HN 0.923 nan 8.150 nan 0.000 0.410 40 L N 1.060 122.284 121.223 0.003 0.000 2.479 40 L HA 0.252 4.591 4.340 -0.002 0.000 0.248 40 L C 1.744 178.615 176.870 0.001 0.000 1.205 40 L CA 0.070 54.917 54.840 0.013 0.000 0.817 40 L CB 0.960 43.039 42.059 0.034 0.000 1.162 40 L HN 0.932 nan 8.230 nan 0.000 0.486 41 S N -2.307 113.393 115.700 -0.000 0.000 2.603 41 S HA -0.041 4.428 4.470 -0.002 0.000 0.229 41 S C 0.723 175.315 174.600 -0.014 0.000 0.972 41 S CA 0.057 58.254 58.200 -0.005 0.000 0.935 41 S CB -1.074 62.125 63.200 -0.003 0.000 0.769 41 S HN 0.791 nan 8.310 nan 0.000 0.536 42 T N -0.888 113.654 114.554 -0.020 0.000 2.910 42 T HA 0.411 4.760 4.350 -0.002 0.000 0.293 42 T C 1.094 175.771 174.700 -0.037 0.000 1.015 42 T CA -0.408 61.668 62.100 -0.040 0.000 1.094 42 T CB 1.383 70.218 68.868 -0.056 0.000 0.968 42 T HN 0.041 nan 8.240 nan 0.000 0.521 43 S N 0.950 116.617 115.700 -0.055 0.000 2.383 43 S HA -0.137 4.332 4.470 -0.002 0.000 0.229 43 S C 1.845 176.401 174.600 -0.072 0.000 1.030 43 S CA 1.392 59.556 58.200 -0.059 0.000 1.002 43 S CB -0.476 62.677 63.200 -0.079 0.000 0.829 43 S HN 0.937 nan 8.310 nan 0.000 0.467 44 E N 1.080 121.228 120.200 -0.086 0.000 2.038 44 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 44 E C 2.192 178.762 176.600 -0.050 0.000 1.000 44 E CA 1.469 57.812 56.400 -0.096 0.000 0.803 44 E CB -0.291 29.371 29.700 -0.063 0.000 0.750 44 E HN 0.416 nan 8.360 nan 0.000 0.448 45 S N -0.412 115.287 115.700 -0.002 0.000 2.368 45 S HA -0.227 4.242 4.470 -0.002 0.000 0.225 45 S C 1.973 176.552 174.600 -0.035 0.000 1.030 45 S CA 1.685 59.884 58.200 -0.002 0.000 0.999 45 S CB -0.191 63.022 63.200 0.021 0.000 0.844 45 S HN 0.344 nan 8.310 nan 0.000 0.459 46 Q N 0.166 119.955 119.800 -0.019 0.000 2.079 46 Q HA -0.004 4.334 4.340 -0.002 0.000 0.200 46 Q C 2.214 178.257 176.000 0.071 0.000 0.974 46 Q CA 1.641 57.457 55.803 0.022 0.000 0.840 46 Q CB -0.307 28.473 28.738 0.069 0.000 0.898 46 Q HN 0.582 nan 8.270 nan 0.000 0.430 47 I N 0.687 121.257 120.570 0.000 0.000 2.091 47 I HA -0.318 3.851 4.170 -0.002 0.000 0.239 47 I C 2.131 178.207 176.117 -0.070 0.000 1.061 47 I CA 0.994 62.269 61.300 -0.041 0.000 1.317 47 I CB -0.395 37.522 38.000 -0.137 0.000 1.031 47 I HN 0.231 nan 8.210 nan 0.000 0.401 48 I N 0.551 121.036 120.570 -0.143 0.000 2.118 48 I HA -0.291 3.878 4.170 -0.002 0.000 0.241 48 I C 2.725 178.770 176.117 -0.121 0.000 1.070 48 I CA 1.719 62.895 61.300 -0.207 0.000 1.327 48 I CB -1.459 36.390 38.000 -0.251 0.000 1.034 48 I HN 0.211 nan 8.210 nan 0.000 0.405 49 S N -0.620 115.018 115.700 -0.104 0.000 2.370 49 S HA -0.127 4.342 4.470 -0.002 0.000 0.226 49 S C 1.106 175.615 174.600 -0.151 0.000 1.033 49 S CA 0.806 58.925 58.200 -0.135 0.000 1.011 49 S CB -0.435 62.656 63.200 -0.181 0.000 0.852 49 S HN 0.415 nan 8.310 nan 0.000 0.457 53 R N 1.419 121.931 120.500 0.019 0.000 2.073 53 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 53 R C 2.003 178.347 176.300 0.073 0.000 1.134 53 R CA 1.810 57.927 56.100 0.028 0.000 0.952 53 R CB -0.140 30.174 30.300 0.023 0.000 0.850 53 R HN 0.294 nan 8.270 nan 0.000 0.433 54 L N 0.624 121.917 121.223 0.117 0.000 2.093 54 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 54 L C 2.431 179.429 176.870 0.212 0.000 1.085 54 L CA 0.418 55.356 54.840 0.163 0.000 0.755 54 L CB -0.347 41.822 42.059 0.183 0.000 0.904 54 L HN 0.256 nan 8.230 nan 0.000 0.435 55 L N -0.096 121.246 121.223 0.198 0.000 2.109 55 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 55 L C 2.257 179.217 176.870 0.149 0.000 1.086 55 L CA 1.625 56.611 54.840 0.243 0.000 0.760 55 L CB -0.253 41.929 42.059 0.206 0.000 0.910 55 L HN 0.078 nan 8.230 nan 0.000 0.437 56 I N -0.548 120.064 120.570 0.071 0.000 2.179 56 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 56 I C 2.355 178.461 176.117 -0.018 0.000 1.088 56 I CA 1.344 62.647 61.300 0.006 0.000 1.357 56 I CB -0.358 37.629 38.000 -0.021 0.000 1.051 56 I HN 0.317 nan 8.210 nan 0.000 0.409 57 E N -0.204 120.004 120.200 0.013 0.000 2.070 57 E HA -0.333 4.016 4.350 -0.002 0.000 0.197 57 E C 2.055 178.626 176.600 -0.047 0.000 1.004 57 E CA 1.876 58.272 56.400 -0.006 0.000 0.805 57 E CB -0.303 29.416 29.700 0.031 0.000 0.744 57 E HN 0.558 nan 8.360 nan 0.000 0.451 58 H N 0.995 119.995 119.070 -0.117 0.000 2.293 58 H HA -0.117 4.438 4.556 -0.002 0.000 0.300 58 H C 1.586 176.725 175.328 -0.315 0.000 1.082 58 H CA 2.081 57.976 56.048 -0.255 0.000 1.308 58 H CB -0.016 29.500 29.762 -0.411 0.000 1.375 58 H HN 0.013 nan 8.280 nan 0.000 0.495 59 D N -0.884 119.373 120.400 -0.237 0.000 2.218 59 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 59 D C 1.826 177.806 176.300 -0.533 0.000 0.976 59 D CA 1.779 55.572 54.000 -0.346 0.000 0.853 59 D CB -0.428 40.310 40.800 -0.103 0.000 0.939 59 D HN 0.642 nan 8.370 nan 0.000 0.481 60 T N -3.132 111.189 114.554 -0.389 0.000 3.122 60 T HA 0.049 4.398 4.350 -0.002 0.000 0.250 60 T C 0.095 174.643 174.700 -0.253 0.000 1.067 60 T CA -0.309 61.614 62.100 -0.295 0.000 0.966 60 T CB -0.596 68.185 68.868 -0.145 0.000 1.002 60 T HN 0.222 nan 8.240 nan 0.000 0.542 61 H N 0.904 119.888 119.070 -0.145 0.000 2.655 61 H HA -0.114 4.441 4.556 -0.002 0.000 0.313 61 H C 1.503 176.780 175.328 -0.085 0.000 1.141 61 H CA 0.742 56.707 56.048 -0.138 0.000 1.138 61 H CB -1.944 27.745 29.762 -0.123 0.000 1.446 61 H HN 0.774 nan 8.280 nan 0.000 0.415 62 G N -0.914 107.875 108.800 -0.018 0.000 2.184 62 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.264 62 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.264 62 G C 1.219 176.113 174.900 -0.010 0.000 0.975 62 G CA 0.769 45.865 45.100 -0.008 0.000 0.642 62 G HN 0.565 nan 8.290 nan 0.000 0.536 63 K N -0.472 119.921 120.400 -0.012 0.000 2.097 63 K HA 0.174 4.493 4.320 -0.002 0.000 0.206 63 K C 1.069 177.641 176.600 -0.048 0.000 1.049 63 K CA 1.045 57.322 56.287 -0.016 0.000 0.933 63 K CB 0.103 32.601 32.500 -0.003 0.000 0.717 63 K HN 0.532 nan 8.250 nan 0.000 0.442 64 I N 1.360 121.884 120.570 -0.077 0.000 2.362 64 I HA 0.163 4.332 4.170 -0.002 0.000 0.289 64 I C -0.707 175.373 176.117 -0.061 0.000 0.994 64 I CA -0.584 60.656 61.300 -0.099 0.000 1.158 64 I CB 1.759 39.652 38.000 -0.177 0.000 1.315 64 I HN -0.134 nan 8.210 nan 0.000 0.451 65 K N 7.217 127.592 120.400 -0.042 0.000 2.530 65 K HA 0.413 4.732 4.320 -0.002 0.000 0.230 65 K C -2.562 174.026 176.600 -0.019 0.000 1.002 65 K CA -1.579 54.697 56.287 -0.019 0.000 1.014 65 K CB 1.224 33.720 32.500 -0.007 0.000 1.286 65 K HN 0.224 nan 8.250 nan 0.000 0.480 66 P HA 0.053 nan 4.420 nan 0.000 0.274 66 P C -0.332 176.957 177.300 -0.018 0.000 1.237 66 P CA -0.299 62.786 63.100 -0.025 0.000 0.793 66 P CB 0.860 32.542 31.700 -0.031 0.000 0.977 67 T N -0.850 113.689 114.554 -0.025 0.000 2.930 67 T HA 0.669 5.018 4.350 -0.002 0.000 0.290 67 T C -0.593 174.076 174.700 -0.052 0.000 1.052 67 T CA -0.787 61.298 62.100 -0.026 0.000 1.017 67 T CB 0.571 69.432 68.868 -0.013 0.000 1.137 67 T HN -0.027 nan 8.240 nan 0.000 0.511 68 L N 1.333 122.515 121.223 -0.069 0.000 2.322 68 L HA 0.566 4.904 4.340 -0.002 0.000 0.279 68 L C -0.174 176.662 176.870 -0.056 0.000 1.036 68 L CA -0.733 54.050 54.840 -0.096 0.000 0.807 68 L CB 1.912 43.867 42.059 -0.174 0.000 1.226 68 L HN 0.634 nan 8.230 nan 0.000 0.433 69 V N 3.651 123.535 119.914 -0.051 0.000 2.270 69 V HA 0.358 4.477 4.120 -0.002 0.000 0.263 69 V C 0.172 176.246 176.094 -0.033 0.000 1.066 69 V CA -0.571 61.710 62.300 -0.032 0.000 0.857 69 V CB 0.383 32.191 31.823 -0.025 0.000 1.099 69 V HN 0.687 nan 8.190 nan 0.000 0.476 70 N N 2.889 121.572 118.700 -0.028 0.000 2.476 70 N HA 0.309 5.048 4.740 -0.002 0.000 0.276 70 N C 0.545 176.049 175.510 -0.010 0.000 1.204 70 N CA -0.336 52.699 53.050 -0.026 0.000 0.974 70 N CB 0.822 39.298 38.487 -0.019 0.000 1.204 70 N HN 0.663 nan 8.380 nan 0.000 0.543 71 N N -0.827 117.870 118.700 -0.006 0.000 2.735 71 N HA -0.197 4.542 4.740 -0.002 0.000 0.248 71 N C -0.889 174.623 175.510 0.003 0.000 1.083 71 N CA 0.169 53.219 53.050 0.000 0.000 0.703 71 N CB -1.243 37.246 38.487 0.003 0.000 1.005 71 N HN 0.373 nan 8.380 nan 0.000 0.550 72 L N -0.659 120.566 121.223 0.004 0.000 2.417 72 L HA 0.277 4.616 4.340 -0.002 0.000 0.268 72 L C 1.929 178.809 176.870 0.017 0.000 1.158 72 L CA 0.104 54.950 54.840 0.011 0.000 0.819 72 L CB 0.615 42.682 42.059 0.013 0.000 1.112 72 L HN 0.283 nan 8.230 nan 0.000 0.458 73 G N 0.678 109.491 108.800 0.020 0.000 2.511 73 G HA2 0.023 3.982 3.960 -0.002 0.000 0.217 73 G HA3 0.023 3.982 3.960 -0.002 0.000 0.217 73 G C 0.470 175.387 174.900 0.029 0.000 1.133 73 G CA 0.788 45.901 45.100 0.022 0.000 0.792 73 G HN 0.663 nan 8.290 nan 0.000 0.539 74 S N -2.539 113.185 115.700 0.041 0.000 2.636 74 S HA 0.419 4.888 4.470 -0.002 0.000 0.268 74 S C 0.516 175.164 174.600 0.079 0.000 1.159 74 S CA 0.281 58.515 58.200 0.057 0.000 0.815 74 S CB 1.111 64.344 63.200 0.055 0.000 1.130 74 S HN -0.114 nan 8.310 nan 0.000 0.471 75 S N 0.571 116.337 115.700 0.109 0.000 2.481 75 S HA 0.003 4.472 4.470 -0.002 0.000 0.231 75 S C 1.621 176.302 174.600 0.135 0.000 0.996 75 S CA 1.422 59.705 58.200 0.138 0.000 0.942 75 S CB -0.665 62.651 63.200 0.193 0.000 0.768 75 S HN 0.788 nan 8.310 nan 0.000 0.520 76 T N 2.932 117.551 114.554 0.108 0.000 2.720 76 T HA -0.038 4.311 4.350 -0.002 0.000 0.268 76 T C 1.677 176.438 174.700 0.102 0.000 1.037 76 T CA 0.980 63.144 62.100 0.107 0.000 1.144 76 T CB -0.239 68.676 68.868 0.078 0.000 0.864 76 T HN 0.295 nan 8.240 nan 0.000 0.444 77 I N 1.582 122.195 120.570 0.072 0.000 2.315 77 I HA -0.111 4.058 4.170 -0.002 0.000 0.248 77 I C 2.527 178.669 176.117 0.041 0.000 1.117 77 I CA 1.252 62.579 61.300 0.046 0.000 1.404 77 I CB -1.403 36.617 38.000 0.033 0.000 1.071 77 I HN 0.384 nan 8.210 nan 0.000 0.419 78 Q N -0.164 119.674 119.800 0.063 0.000 2.050 78 Q HA -0.271 4.068 4.340 -0.002 0.000 0.202 78 Q C 2.297 178.332 176.000 0.058 0.000 0.980 78 Q CA 2.013 57.849 55.803 0.055 0.000 0.840 78 Q CB -0.478 28.304 28.738 0.072 0.000 0.898 78 Q HN 0.568 nan 8.270 nan 0.000 0.424 79 H N 1.304 120.367 119.070 -0.011 0.000 2.321 79 H HA -0.090 4.466 4.556 -0.002 0.000 0.300 79 H C 1.743 177.001 175.328 -0.117 0.000 1.087 79 H CA 1.897 57.899 56.048 -0.076 0.000 1.319 79 H CB -0.014 29.685 29.762 -0.105 0.000 1.379 79 H HN 0.170 nan 8.280 nan 0.000 0.501 80 N N 0.414 119.032 118.700 -0.136 0.000 2.166 80 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 80 N C 2.024 177.441 175.510 -0.157 0.000 1.019 80 N CA 1.226 54.168 53.050 -0.179 0.000 0.856 80 N CB -0.685 37.771 38.487 -0.051 0.000 0.993 80 N HN 0.539 nan 8.380 nan 0.000 0.426 81 A N 1.011 123.774 122.820 -0.094 0.000 1.883 81 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 81 A C 2.230 179.756 177.584 -0.096 0.000 1.186 81 A CA 1.187 53.180 52.037 -0.073 0.000 0.624 81 A CB -0.700 18.277 19.000 -0.039 0.000 0.822 81 A HN 0.148 nan 8.150 nan 0.000 0.444 82 L N -0.339 120.808 121.223 -0.127 0.000 2.056 82 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 82 L C 2.301 179.072 176.870 -0.164 0.000 1.078 82 L CA 1.158 55.928 54.840 -0.117 0.000 0.749 82 L CB -0.495 41.513 42.059 -0.084 0.000 0.901 82 L HN 0.301 nan 8.230 nan 0.000 0.433 83 I N -0.205 120.183 120.570 -0.304 0.000 2.315 83 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 83 I C 1.623 177.654 176.117 -0.144 0.000 1.117 83 I CA 1.182 62.313 61.300 -0.283 0.000 1.404 83 I CB -1.051 36.672 38.000 -0.461 0.000 1.071 83 I HN 0.370 nan 8.210 nan 0.000 0.419 84 N N 0.697 119.322 118.700 -0.125 0.000 2.398 84 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 84 N C 1.481 176.962 175.510 -0.047 0.000 1.122 84 N CA 0.927 53.934 53.050 -0.072 0.000 0.866 84 N CB 0.400 38.850 38.487 -0.061 0.000 0.970 84 N HN 0.449 nan 8.380 nan 0.000 0.462 85 G N 0.931 109.702 108.800 -0.048 0.000 2.143 85 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.249 85 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.249 85 G C 0.440 175.327 174.900 -0.022 0.000 0.981 85 G CA 0.368 45.452 45.100 -0.027 0.000 0.665 85 G HN 0.267 nan 8.290 nan 0.000 0.528 86 D N 0.261 120.643 120.400 -0.030 0.000 2.317 86 D HA 0.432 5.071 4.640 -0.002 0.000 0.211 86 D C 1.420 177.708 176.300 -0.019 0.000 0.966 86 D CA 1.608 55.594 54.000 -0.023 0.000 0.876 86 D CB 0.319 41.103 40.800 -0.026 0.000 0.927 86 D HN 1.126 nan 8.370 nan 0.000 0.519 87 A N 0.440 123.247 122.820 -0.022 0.000 2.599 87 A HA 0.491 4.810 4.320 -0.002 0.000 0.290 87 A C -0.587 176.992 177.584 -0.008 0.000 1.101 87 A CA -0.692 51.336 52.037 -0.015 0.000 0.674 87 A CB 0.984 19.973 19.000 -0.020 0.000 1.277 87 A HN 0.035 nan 8.150 nan 0.000 0.419 88 N N -0.692 118.011 118.700 0.004 0.000 2.143 88 N HA 0.303 5.042 4.740 -0.002 0.000 0.222 88 N C -0.608 174.922 175.510 0.033 0.000 1.264 88 N CA 0.231 53.294 53.050 0.022 0.000 0.897 88 N CB 0.431 38.940 38.487 0.036 0.000 1.092 88 N HN 0.488 nan 8.380 nan 0.000 0.516 89 I N 0.307 120.884 120.570 0.013 0.000 2.619 89 I HA 0.334 4.503 4.170 -0.002 0.000 0.292 89 I C -0.792 175.316 176.117 -0.015 0.000 1.100 89 I CA -0.779 60.525 61.300 0.005 0.000 1.043 89 I CB 2.396 40.386 38.000 -0.017 0.000 1.239 89 I HN -0.150 nan 8.210 nan 0.000 0.420 90 S N 3.064 118.750 115.700 -0.024 0.000 2.442 90 S HA 0.302 4.771 4.470 -0.002 0.000 0.297 90 S C 1.027 175.582 174.600 -0.075 0.000 1.131 90 S CA -0.459 57.714 58.200 -0.045 0.000 1.092 90 S CB 1.700 64.876 63.200 -0.040 0.000 0.998 90 S HN 0.916 nan 8.310 nan 0.000 0.478 91 G N 2.237 110.999 108.800 -0.063 0.000 2.421 91 G HA2 0.002 3.961 3.960 -0.002 0.000 0.216 91 G HA3 0.002 3.961 3.960 -0.002 0.000 0.216 91 G C 0.314 175.207 174.900 -0.012 0.000 1.171 91 G CA 0.791 45.863 45.100 -0.047 0.000 0.775 91 G HN 0.597 nan 8.290 nan 0.000 0.543 92 V N 0.311 120.176 119.914 -0.082 0.000 2.777 92 V HA 0.731 4.850 4.120 -0.002 0.000 0.306 92 V C -1.551 174.317 176.094 -0.376 0.000 1.112 92 V CA -1.104 61.089 62.300 -0.178 0.000 0.917 92 V CB 2.047 33.800 31.823 -0.118 0.000 1.018 92 V HN 0.238 nan 8.190 nan 0.000 0.426 93 R N 4.546 124.707 120.500 -0.565 0.000 2.795 93 R HA 0.550 4.889 4.340 -0.002 0.000 0.275 93 R C -1.940 174.033 176.300 -0.545 0.000 0.981 93 R CA -0.537 55.287 56.100 -0.460 0.000 0.917 93 R CB 2.245 32.337 30.300 -0.346 0.000 1.202 93 R HN 0.726 nan 8.270 nan 0.000 0.469 94 Y N 1.376 121.798 120.300 0.204 0.000 2.341 94 Y HA 0.125 4.674 4.550 -0.002 0.000 0.338 94 Y C 1.543 177.609 175.900 0.276 0.000 0.965 94 Y CA -0.900 57.348 58.100 0.248 0.000 1.108 94 Y CB 1.199 39.818 38.460 0.264 0.000 1.180 94 Y HN 0.621 nan 8.280 nan 0.000 0.458 95 N N 1.240 120.113 118.700 0.288 0.000 2.120 95 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 95 N C 1.778 177.220 175.510 -0.114 0.000 1.024 95 N CA 1.686 54.686 53.050 -0.083 0.000 0.852 95 N CB -0.920 37.373 38.487 -0.325 0.000 1.003 95 N HN 0.867 nan 8.380 nan 0.000 0.424 96 G N -0.579 108.099 108.800 -0.204 0.000 2.432 96 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 96 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 96 G C 1.454 176.312 174.900 -0.070 0.000 1.135 96 G CA 1.407 46.258 45.100 -0.414 0.000 0.767 96 G HN 0.437 nan 8.290 nan 0.000 0.550 97 T N 0.669 115.354 114.554 0.219 0.000 2.770 97 T HA -0.051 4.298 4.350 -0.002 0.000 0.263 97 T C 1.935 176.752 174.700 0.196 0.000 1.039 97 T CA 1.258 63.533 62.100 0.292 0.000 1.142 97 T CB -0.179 68.907 68.868 0.364 0.000 0.868 97 T HN 0.168 nan 8.240 nan 0.000 0.435 98 D N 0.730 121.259 120.400 0.214 0.000 2.234 98 D HA 0.027 4.666 4.640 -0.002 0.000 0.205 98 D C 2.012 178.432 176.300 0.201 0.000 0.962 98 D CA 0.332 54.489 54.000 0.261 0.000 0.855 98 D CB -0.116 40.963 40.800 0.465 0.000 0.951 98 D HN 0.160 nan 8.370 nan 0.000 0.500 99 L N 1.025 122.291 121.223 0.071 0.000 2.046 99 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 99 L C 2.335 179.221 176.870 0.028 0.000 1.077 99 L CA 1.912 56.766 54.840 0.022 0.000 0.747 99 L CB -0.836 41.181 42.059 -0.070 0.000 0.896 99 L HN 0.056 nan 8.230 nan 0.000 0.432 100 T N -4.715 109.858 114.554 0.032 0.000 3.057 100 T HA 0.244 4.593 4.350 -0.002 0.000 0.254 100 T C 1.504 176.232 174.700 0.048 0.000 1.094 100 T CA 0.313 62.434 62.100 0.034 0.000 1.088 100 T CB -0.378 68.511 68.868 0.034 0.000 0.934 100 T HN 0.330 nan 8.240 nan 0.000 0.497 101 G N 1.475 110.313 108.800 0.064 0.000 2.542 101 G HA2 0.405 4.364 3.960 -0.002 0.000 0.211 101 G HA3 0.405 4.364 3.960 -0.002 0.000 0.211 101 G C 1.805 176.712 174.900 0.011 0.000 1.702 101 G CA 0.324 45.453 45.100 0.049 0.000 0.935 101 G HN 0.498 nan 8.290 nan 0.000 0.509 102 A N 0.030 122.815 122.820 -0.058 0.000 1.917 102 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 102 A C 2.433 180.053 177.584 0.059 0.000 1.182 102 A CA 1.526 53.424 52.037 -0.233 0.000 0.633 102 A CB -0.562 17.944 19.000 -0.824 0.000 0.819 102 A HN 0.343 nan 8.150 nan 0.000 0.448 103 L N -1.640 119.638 121.223 0.092 0.000 2.395 103 L HA -0.035 4.304 4.340 -0.002 0.000 0.218 103 L C 0.274 177.151 176.870 0.011 0.000 1.130 103 L CA 0.366 55.235 54.840 0.049 0.000 0.826 103 L CB -0.193 41.896 42.059 0.051 0.000 0.941 103 L HN 0.279 nan 8.230 nan 0.000 0.451 104 K N 0.897 121.313 120.400 0.026 0.000 3.077 104 K HA -0.156 4.163 4.320 -0.002 0.000 0.264 104 K C -0.291 176.309 176.600 -0.000 0.000 1.008 104 K CA 0.722 57.019 56.287 0.016 0.000 0.740 104 K CB -1.585 30.925 32.500 0.018 0.000 1.273 104 K HN 0.396 nan 8.250 nan 0.000 0.477 105 E N -0.392 119.806 120.200 -0.003 0.000 2.243 105 E HA 0.591 4.940 4.350 -0.002 0.000 0.260 105 E C 0.110 176.703 176.600 -0.012 0.000 0.985 105 E CA -0.651 55.740 56.400 -0.015 0.000 0.858 105 E CB 1.212 30.897 29.700 -0.026 0.000 1.210 105 E HN 0.271 nan 8.360 nan 0.000 0.411 106 A N 2.101 124.910 122.820 -0.018 0.000 2.407 106 A HA 0.366 4.685 4.320 -0.002 0.000 0.248 106 A C -2.017 175.550 177.584 -0.028 0.000 1.082 106 A CA -0.963 51.063 52.037 -0.018 0.000 0.785 106 A CB -0.569 18.419 19.000 -0.019 0.000 1.020 106 A HN 0.273 nan 8.150 nan 0.000 0.489 107 P HA 0.275 nan 4.420 nan 0.000 0.269 107 P C -0.842 176.428 177.300 -0.050 0.000 1.209 107 P CA 0.382 63.454 63.100 -0.046 0.000 0.776 107 P CB 0.522 32.199 31.700 -0.038 0.000 0.876 108 I N 3.257 123.788 120.570 -0.065 0.000 2.406 108 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 108 I C 1.435 177.522 176.117 -0.051 0.000 0.999 108 I CA -0.809 60.459 61.300 -0.054 0.000 1.124 108 I CB 2.025 39.990 38.000 -0.058 0.000 1.289 108 I HN 0.151 nan 8.210 nan 0.000 0.441 109 K N 2.577 122.960 120.400 -0.028 0.000 2.116 109 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 109 K C 0.266 176.870 176.600 0.007 0.000 1.052 109 K CA 0.727 57.011 56.287 -0.005 0.000 0.952 109 K CB -0.292 32.215 32.500 0.011 0.000 0.729 109 K HN 0.600 nan 8.250 nan 0.000 0.446 110 D N 1.362 121.761 120.400 -0.001 0.000 2.425 110 D HA -0.001 4.638 4.640 -0.002 0.000 0.247 110 D C -1.771 174.527 176.300 -0.003 0.000 1.147 110 D CA -1.421 52.583 54.000 0.006 0.000 0.879 110 D CB 1.399 42.199 40.800 -0.001 0.000 1.179 110 D HN -0.163 nan 8.370 nan 0.000 0.456 111 P HA -0.157 nan 4.420 nan 0.000 0.214 111 P C 0.919 178.210 177.300 -0.015 0.000 1.163 111 P CA 1.489 64.592 63.100 0.005 0.000 0.883 111 P CB 0.165 31.884 31.700 0.032 0.000 0.788 112 K N -0.003 120.393 120.400 -0.008 0.000 2.032 112 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 112 K C 2.061 178.641 176.600 -0.034 0.000 1.048 112 K CA 1.554 57.830 56.287 -0.017 0.000 0.927 112 K CB -0.304 32.191 32.500 -0.007 0.000 0.712 112 K HN 0.146 nan 8.250 nan 0.000 0.441 113 K N 0.517 120.898 120.400 -0.032 0.000 2.155 113 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 113 K C 1.163 177.726 176.600 -0.062 0.000 1.052 113 K CA 0.396 56.658 56.287 -0.041 0.000 0.948 113 K CB 0.008 32.489 32.500 -0.032 0.000 0.728 113 K HN 0.114 nan 8.250 nan 0.000 0.448 117 A N 0.812 123.576 122.820 -0.094 0.000 1.902 117 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 117 A C 2.119 179.643 177.584 -0.101 0.000 1.181 117 A CA 2.848 54.834 52.037 -0.085 0.000 0.623 117 A CB -0.954 17.999 19.000 -0.079 0.000 0.818 117 A HN 0.456 nan 8.150 nan 0.000 0.443 118 T N 0.028 114.471 114.554 -0.185 0.000 2.708 118 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 118 T C 2.065 176.640 174.700 -0.209 0.000 1.037 118 T CA 1.747 63.673 62.100 -0.289 0.000 1.146 118 T CB -0.268 68.180 68.868 -0.700 0.000 0.865 118 T HN 0.639 nan 8.240 nan 0.000 0.435 119 Q N 0.635 120.314 119.800 -0.202 0.000 2.119 119 Q HA -0.079 4.260 4.340 -0.002 0.000 0.201 119 Q C 2.606 178.618 176.000 0.020 0.000 0.972 119 Q CA 1.115 56.878 55.803 -0.067 0.000 0.847 119 Q CB -0.143 28.553 28.738 -0.070 0.000 0.903 119 Q HN 0.598 nan 8.270 nan 0.000 0.433 120 Q N -0.297 119.493 119.800 -0.016 0.000 2.046 120 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 120 Q C 2.196 178.194 176.000 -0.004 0.000 0.975 120 Q CA 1.265 57.059 55.803 -0.015 0.000 0.836 120 Q CB -0.271 28.445 28.738 -0.037 0.000 0.896 120 Q HN 0.490 nan 8.270 nan 0.000 0.428 121 G N 0.158 108.962 108.800 0.007 0.000 2.421 121 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 121 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 121 G C 1.037 175.914 174.900 -0.038 0.000 1.171 121 G CA 0.563 45.640 45.100 -0.038 0.000 0.775 121 G HN 0.202 nan 8.290 nan 0.000 0.543 122 F N 1.000 120.945 119.950 -0.008 0.000 2.171 122 F HA 0.060 4.586 4.527 -0.002 0.000 0.300 122 F C 2.591 178.450 175.800 0.098 0.000 1.090 122 F CA 1.476 59.586 58.000 0.183 0.000 1.293 122 F CB -0.140 39.046 39.000 0.311 0.000 1.013 122 F HN 0.070 nan 8.300 nan 0.000 0.486 123 K N 0.418 120.928 120.400 0.184 0.000 2.002 123 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 123 K C 2.050 178.650 176.600 -0.000 0.000 1.048 123 K CA 1.499 57.833 56.287 0.079 0.000 0.930 123 K CB -0.040 32.482 32.500 0.036 0.000 0.714 123 K HN 0.181 nan 8.250 nan 0.000 0.438 124 K N 0.130 120.494 120.400 -0.061 0.000 2.116 124 K HA -0.057 4.261 4.320 -0.002 0.000 0.203 124 K C 2.096 178.586 176.600 -0.183 0.000 1.052 124 K CA 0.989 57.214 56.287 -0.103 0.000 0.952 124 K CB 0.128 32.566 32.500 -0.103 0.000 0.729 124 K HN 0.075 nan 8.250 nan 0.000 0.446 125 K N -0.416 119.762 120.400 -0.370 0.000 2.211 125 K HA 0.034 4.353 4.320 -0.002 0.000 0.201 125 K C 0.943 177.235 176.600 -0.514 0.000 1.052 125 K CA 0.881 56.790 56.287 -0.631 0.000 0.973 125 K CB 0.291 32.066 32.500 -1.208 0.000 0.766 125 K HN 0.049 nan 8.250 nan 0.000 0.466 126 F N 0.056 119.968 119.950 -0.064 0.000 2.798 126 F HA 0.159 4.685 4.527 -0.002 0.000 0.328 126 F C -0.209 175.589 175.800 -0.004 0.000 1.098 126 F CA -1.100 56.868 58.000 -0.054 0.000 1.172 126 F CB 0.136 39.065 39.000 -0.119 0.000 1.072 126 F HN -0.063 nan 8.300 nan 0.000 0.555 127 D N 1.864 122.349 120.400 0.142 0.000 2.689 127 D HA -0.223 4.416 4.640 -0.002 0.000 0.237 127 D C -0.264 176.126 176.300 0.149 0.000 1.148 127 D CA 0.849 54.914 54.000 0.109 0.000 0.656 127 D CB -0.739 40.106 40.800 0.075 0.000 1.050 127 D HN 0.495 nan 8.370 nan 0.000 0.426 128 Q N -0.642 119.292 119.800 0.224 0.000 2.423 128 Q HA 0.576 4.915 4.340 -0.002 0.000 0.278 128 Q C -0.620 175.520 176.000 0.233 0.000 1.097 128 Q CA -0.898 55.065 55.803 0.266 0.000 0.809 128 Q CB 2.028 31.027 28.738 0.436 0.000 1.391 128 Q HN 0.065 nan 8.270 nan 0.000 0.428 129 T N 1.866 116.481 114.554 0.102 0.000 2.743 129 T HA 0.323 4.672 4.350 -0.002 0.000 0.292 129 T C -1.155 173.491 174.700 -0.090 0.000 0.972 129 T CA -0.210 61.826 62.100 -0.107 0.000 0.967 129 T CB -0.028 68.585 68.868 -0.425 0.000 0.926 129 T HN 0.313 nan 8.240 nan 0.000 0.459 130 F N 4.767 124.589 119.950 -0.213 0.000 2.375 130 F HA 0.483 5.009 4.527 -0.002 0.000 0.362 130 F C -0.204 175.434 175.800 -0.269 0.000 1.129 130 F CA -1.199 56.623 58.000 -0.296 0.000 1.154 130 F CB 0.065 38.732 39.000 -0.554 0.000 1.205 130 F HN 0.486 nan 8.300 nan 0.000 0.513 131 F N 3.389 123.203 119.950 -0.227 0.000 2.490 131 F HA 0.061 4.587 4.527 -0.002 0.000 0.336 131 F C 1.051 176.770 175.800 -0.134 0.000 1.178 131 F CA -0.309 57.579 58.000 -0.187 0.000 1.301 131 F CB 0.219 39.037 39.000 -0.304 0.000 1.175 131 F HN 0.409 nan 8.300 nan 0.000 0.593 132 D N 0.414 120.850 120.400 0.060 0.000 2.443 132 D HA -0.059 4.580 4.640 -0.002 0.000 0.234 132 D C 0.052 176.289 176.300 -0.104 0.000 1.172 132 D CA 0.162 54.160 54.000 -0.003 0.000 0.878 132 D CB 0.551 41.351 40.800 -0.001 0.000 1.204 132 D HN 0.356 nan 8.370 nan 0.000 0.453 133 S N 0.900 116.536 115.700 -0.107 0.000 2.560 133 S HA -0.046 4.423 4.470 -0.002 0.000 0.284 133 S C 1.005 175.478 174.600 -0.212 0.000 1.327 133 S CA -0.323 57.758 58.200 -0.199 0.000 1.055 133 S CB 0.163 63.295 63.200 -0.114 0.000 0.868 133 S HN 0.290 nan 8.310 nan 0.000 0.506 134 Y N 3.228 123.409 120.300 -0.197 0.000 2.298 134 Y HA -0.008 4.541 4.550 -0.002 0.000 0.287 134 Y C 2.243 178.129 175.900 -0.024 0.000 1.164 134 Y CA 1.378 59.402 58.100 -0.126 0.000 1.229 134 Y CB -0.473 37.921 38.460 -0.109 0.000 0.977 134 Y HN 0.984 nan 8.280 nan 0.000 0.538 135 G N -1.679 107.175 108.800 0.089 0.000 2.227 135 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.168 135 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.168 135 G C -0.044 174.984 174.900 0.214 0.000 1.006 135 G CA -0.180 45.000 45.100 0.134 0.000 0.684 135 G HN 0.364 nan 8.290 nan 0.000 0.489 136 F N 0.124 120.148 119.950 0.124 0.000 2.598 136 F HA 0.939 5.465 4.527 -0.002 0.000 0.327 136 F C -0.078 175.820 175.800 0.163 0.000 1.057 136 F CA -1.428 56.644 58.000 0.120 0.000 0.957 136 F CB 1.642 40.695 39.000 0.088 0.000 1.278 136 F HN 0.543 nan 8.300 nan 0.000 0.484 137 A N 1.950 124.968 122.820 0.331 0.000 2.355 137 A HA 0.560 4.879 4.320 -0.002 0.000 0.317 137 A C -1.447 176.373 177.584 0.392 0.000 1.094 137 A CA -0.784 51.431 52.037 0.297 0.000 0.764 137 A CB 1.052 20.196 19.000 0.239 0.000 1.230 137 A HN 0.766 nan 8.150 nan 0.000 0.448 138 N N 1.573 120.489 118.700 0.360 0.000 2.707 138 N HA 0.421 5.160 4.740 -0.002 0.000 0.235 138 N C -0.888 174.607 175.510 -0.026 0.000 1.028 138 N CA 0.207 53.354 53.050 0.161 0.000 0.906 138 N CB 1.025 39.538 38.487 0.043 0.000 1.131 138 N HN 0.672 nan 8.380 nan 0.000 0.509 139 T N 1.944 116.511 114.554 0.022 0.000 2.906 139 T HA 0.361 4.710 4.350 -0.002 0.000 0.295 139 T C -0.767 173.802 174.700 -0.217 0.000 1.075 139 T CA -0.370 61.630 62.100 -0.167 0.000 1.005 139 T CB 0.382 69.288 68.868 0.064 0.000 1.136 139 T HN 0.152 nan 8.240 nan 0.000 0.498 140 Y N 1.522 121.382 120.300 -0.733 0.000 2.712 140 Y HA 0.461 5.010 4.550 -0.002 0.000 0.333 140 Y C 0.810 176.188 175.900 -0.871 0.000 1.225 140 Y CA -0.549 56.929 58.100 -1.035 0.000 1.499 140 Y CB -0.019 37.542 38.460 -1.499 0.000 1.288 140 Y HN 0.810 nan 8.280 nan 0.000 0.575 141 A N 4.049 126.577 122.820 -0.486 0.000 2.566 141 A HA 0.664 4.983 4.320 -0.002 0.000 0.297 141 A C -1.275 176.094 177.584 -0.358 0.000 1.059 141 A CA -0.812 51.088 52.037 -0.227 0.000 0.691 141 A CB 0.614 19.606 19.000 -0.014 0.000 1.282 141 A HN 0.439 nan 8.150 nan 0.000 0.401 145 T N -0.604 113.981 114.554 0.052 0.000 2.868 145 T HA 0.415 4.764 4.350 -0.002 0.000 0.292 145 T C 0.861 175.583 174.700 0.035 0.000 1.028 145 T CA 0.012 62.137 62.100 0.041 0.000 1.059 145 T CB 1.022 69.901 68.868 0.018 0.000 0.991 145 T HN 0.888 nan 8.240 nan 0.000 0.531 146 K N 1.214 121.631 120.400 0.028 0.000 2.074 146 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 146 K C 2.211 178.810 176.600 -0.002 0.000 1.048 146 K CA 1.691 57.989 56.287 0.019 0.000 0.926 146 K CB -0.478 32.032 32.500 0.016 0.000 0.713 146 K HN 0.812 nan 8.250 nan 0.000 0.444 147 E N -0.331 119.861 120.200 -0.014 0.000 2.031 147 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 147 E C 1.994 178.555 176.600 -0.064 0.000 0.994 147 E CA 1.645 58.019 56.400 -0.044 0.000 0.800 147 E CB -0.172 29.500 29.700 -0.046 0.000 0.752 147 E HN 0.254 nan 8.360 nan 0.000 0.447 148 T N 0.989 115.533 114.554 -0.018 0.000 2.720 148 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 148 T C 1.969 176.693 174.700 0.041 0.000 1.037 148 T CA 1.326 63.447 62.100 0.035 0.000 1.144 148 T CB -0.272 68.663 68.868 0.111 0.000 0.864 148 T HN 0.273 nan 8.240 nan 0.000 0.444 149 A N 1.221 124.060 122.820 0.032 0.000 1.972 149 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 149 A C 2.182 179.742 177.584 -0.040 0.000 1.169 149 A CA 1.956 54.014 52.037 0.035 0.000 0.635 149 A CB -0.421 18.610 19.000 0.051 0.000 0.810 149 A HN 0.375 nan 8.150 nan 0.000 0.446 150 K N 0.306 120.651 120.400 -0.092 0.000 2.167 150 K HA -0.015 4.304 4.320 -0.002 0.000 0.203 150 K C 1.929 178.294 176.600 -0.391 0.000 1.052 150 K CA 1.679 57.869 56.287 -0.162 0.000 0.956 150 K CB -0.217 32.225 32.500 -0.098 0.000 0.735 150 K HN 0.438 nan 8.250 nan 0.000 0.451 151 K N -1.065 119.084 120.400 -0.418 0.000 2.057 151 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 151 K C 0.677 176.751 176.600 -0.878 0.000 1.050 151 K CA 1.366 57.255 56.287 -0.663 0.000 0.935 151 K CB -0.013 32.008 32.500 -0.799 0.000 0.715 151 K HN 0.178 nan 8.250 nan 0.000 0.439 152 Y N -0.239 119.789 120.300 -0.453 0.000 2.531 152 Y HA 0.195 4.743 4.550 -0.004 0.000 0.249 152 Y C -0.581 175.201 175.900 -0.196 0.000 1.168 152 Y CA -0.453 57.383 58.100 -0.442 0.000 1.226 152 Y CB 0.290 38.458 38.460 -0.486 0.000 1.177 152 Y HN 0.106 nan 8.280 nan 0.000 0.527 153 H N -0.178 118.930 119.070 0.065 0.000 2.672 153 H HA -0.157 4.399 4.556 -0.000 0.000 0.325 153 H C -0.586 174.800 175.328 0.097 0.000 1.158 153 H CA 0.463 56.553 56.048 0.071 0.000 1.134 153 H CB -1.870 27.932 29.762 0.067 0.000 1.553 153 H HN 0.308 nan 8.280 nan 0.000 0.419 154 L N 1.003 122.316 121.223 0.150 0.000 2.264 154 L HA 0.206 4.545 4.340 -0.002 0.000 0.289 154 L C 1.281 178.228 176.870 0.128 0.000 1.044 154 L CA -0.128 54.796 54.840 0.140 0.000 0.807 154 L CB 1.364 43.497 42.059 0.124 0.000 1.192 154 L HN 0.181 nan 8.230 nan 0.000 0.425 155 E N 0.813 121.091 120.200 0.131 0.000 2.441 155 E HA 0.090 4.439 4.350 -0.002 0.000 0.207 155 E C 0.455 177.140 176.600 0.142 0.000 0.803 155 E CA 0.499 56.975 56.400 0.127 0.000 1.240 155 E CB 1.284 31.055 29.700 0.118 0.000 1.233 155 E HN 0.731 nan 8.360 nan 0.000 0.590 156 T N -2.255 112.387 114.554 0.147 0.000 2.930 156 T HA 0.412 4.761 4.350 -0.002 0.000 0.290 156 T C 1.370 176.168 174.700 0.163 0.000 1.052 156 T CA -0.610 61.595 62.100 0.175 0.000 1.017 156 T CB 1.841 70.821 68.868 0.186 0.000 1.137 156 T HN -0.247 nan 8.240 nan 0.000 0.511 157 V N 1.461 121.484 119.914 0.181 0.000 2.407 157 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 157 V C 2.938 179.099 176.094 0.112 0.000 1.055 157 V CA 2.312 64.644 62.300 0.054 0.000 1.049 157 V CB -1.123 30.583 31.823 -0.195 0.000 0.662 157 V HN 1.018 nan 8.190 nan 0.000 0.455 158 S N -0.045 115.821 115.700 0.277 0.000 2.400 158 S HA -0.228 4.241 4.470 -0.002 0.000 0.232 158 S C 1.660 176.286 174.600 0.043 0.000 1.025 158 S CA 1.441 59.818 58.200 0.294 0.000 0.993 158 S CB -0.463 62.918 63.200 0.302 0.000 0.808 158 S HN 0.620 nan 8.310 nan 0.000 0.478 159 D N 1.442 121.871 120.400 0.049 0.000 2.265 159 D HA -0.050 4.589 4.640 -0.002 0.000 0.208 159 D C 1.568 177.825 176.300 -0.072 0.000 0.977 159 D CA 0.612 54.625 54.000 0.022 0.000 0.871 159 D CB -0.263 40.595 40.800 0.098 0.000 0.925 159 D HN 0.380 nan 8.370 nan 0.000 0.485 160 L N 0.395 121.487 121.223 -0.219 0.000 2.291 160 L HA -0.052 4.287 4.340 -0.002 0.000 0.214 160 L C 2.505 178.830 176.870 -0.910 0.000 1.120 160 L CA 0.421 54.998 54.840 -0.439 0.000 0.799 160 L CB -0.345 41.470 42.059 -0.406 0.000 0.925 160 L HN -0.045 nan 8.230 nan 0.000 0.446 161 A N 0.738 122.900 122.820 -1.097 0.000 1.903 161 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 161 A C 2.336 179.500 177.584 -0.700 0.000 1.191 161 A CA 2.041 53.393 52.037 -1.140 0.000 0.638 161 A CB -0.421 18.296 19.000 -0.473 0.000 0.823 161 A HN 0.347 nan 8.150 nan 0.000 0.451 162 K N -1.735 118.281 120.400 -0.640 0.000 2.283 162 K HA -0.100 4.219 4.320 -0.002 0.000 0.202 162 K C 1.303 177.506 176.600 -0.662 0.000 1.048 162 K CA 1.268 57.160 56.287 -0.658 0.000 0.948 162 K CB -0.112 31.877 32.500 -0.852 0.000 0.742 162 K HN 0.698 nan 8.250 nan 0.000 0.458 163 H N -1.687 117.171 119.070 -0.353 0.000 3.046 163 H HA 0.097 4.652 4.556 -0.002 0.000 0.262 163 H C 2.016 177.117 175.328 -0.378 0.000 1.044 163 H CA 0.662 56.485 56.048 -0.375 0.000 1.209 163 H CB 0.505 29.899 29.762 -0.613 0.000 1.507 163 H HN 0.137 nan 8.280 nan 0.000 0.507 164 S N 1.903 117.368 115.700 -0.392 0.000 2.399 164 S HA -0.192 4.277 4.470 -0.002 0.000 0.231 164 S C 1.948 176.417 174.600 -0.219 0.000 1.022 164 S CA 1.158 59.073 58.200 -0.476 0.000 0.983 164 S CB -0.218 62.440 63.200 -0.903 0.000 0.803 164 S HN 0.574 nan 8.310 nan 0.000 0.480 165 K N 1.073 121.385 120.400 -0.146 0.000 2.280 165 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 165 K C 0.501 177.107 176.600 0.010 0.000 1.047 165 K CA 1.569 57.832 56.287 -0.039 0.000 0.942 165 K CB -0.306 32.171 32.500 -0.039 0.000 0.739 165 K HN 0.293 nan 8.250 nan 0.000 0.457 166 D N 0.659 121.057 120.400 -0.004 0.000 2.395 166 D HA 0.199 4.838 4.640 -0.002 0.000 0.213 166 D C 0.103 176.431 176.300 0.047 0.000 1.110 166 D CA 0.081 54.097 54.000 0.028 0.000 0.835 166 D CB 0.387 41.206 40.800 0.031 0.000 0.965 166 D HN 0.169 nan 8.370 nan 0.000 0.505 167 L N 0.403 121.676 121.223 0.084 0.000 2.330 167 L HA 0.479 4.818 4.340 -0.002 0.000 0.271 167 L C 0.321 177.316 176.870 0.209 0.000 1.013 167 L CA -0.910 54.016 54.840 0.143 0.000 0.816 167 L CB 1.919 44.087 42.059 0.182 0.000 1.287 167 L HN -0.442 nan 8.230 nan 0.000 0.435 168 R N 1.899 122.463 120.500 0.108 0.000 2.229 168 R HA 0.466 4.805 4.340 -0.002 0.000 0.332 168 R C -1.005 175.236 176.300 -0.098 0.000 0.989 168 R CA -0.706 55.409 56.100 0.025 0.000 0.842 168 R CB 1.372 31.668 30.300 -0.006 0.000 1.119 168 R HN 0.259 nan 8.270 nan 0.000 0.456 169 L N 2.344 123.411 121.223 -0.261 0.000 2.289 169 L HA 0.577 4.916 4.340 -0.002 0.000 0.285 169 L C 0.081 176.737 176.870 -0.357 0.000 1.049 169 L CA 0.189 54.715 54.840 -0.523 0.000 0.804 169 L CB 1.547 42.956 42.059 -1.082 0.000 1.195 169 L HN 0.695 nan 8.230 nan 0.000 0.428 173 S N 1.549 117.242 115.700 -0.011 0.000 2.402 173 S HA -0.182 4.287 4.470 -0.002 0.000 0.233 173 S C 2.236 176.886 174.600 0.084 0.000 1.030 173 S CA 1.505 59.722 58.200 0.027 0.000 1.003 173 S CB -0.734 62.474 63.200 0.013 0.000 0.813 173 S HN 0.642 nan 8.310 nan 0.000 0.477 174 S N 0.064 115.834 115.700 0.116 0.000 2.547 174 S HA 0.135 4.604 4.470 -0.002 0.000 0.235 174 S C 0.445 175.188 174.600 0.238 0.000 0.980 174 S CA 0.260 58.553 58.200 0.156 0.000 0.941 174 S CB -0.450 62.847 63.200 0.162 0.000 0.763 174 S HN 0.677 nan 8.310 nan 0.000 0.532 181 D N 0.598 121.053 120.400 0.092 0.000 2.525 181 D HA 0.491 5.130 4.640 -0.002 0.000 0.229 181 D C 1.188 177.669 176.300 0.301 0.000 1.202 181 D CA 0.320 54.413 54.000 0.154 0.000 0.828 181 D CB 0.779 41.598 40.800 0.032 0.000 1.008 181 D HN 0.389 nan 8.370 nan 0.000 0.493 182 G N -0.481 108.318 108.800 -0.001 0.000 2.782 182 G HA2 0.108 4.067 3.960 -0.002 0.000 0.201 182 G HA3 0.108 4.067 3.960 -0.002 0.000 0.201 182 G C 0.077 174.465 174.900 -0.854 0.000 1.374 182 G CA -0.691 43.982 45.100 -0.711 0.000 1.039 182 G HN 0.097 nan 8.290 nan 0.000 0.576 183 Y N 0.545 120.045 120.300 -1.332 0.000 2.165 183 Y HA -0.101 4.448 4.550 -0.002 0.000 0.286 183 Y C 2.848 178.621 175.900 -0.211 0.000 1.155 183 Y CA 2.308 59.932 58.100 -0.793 0.000 1.164 183 Y CB 0.048 38.258 38.460 -0.417 0.000 0.978 183 Y HN 0.376 nan 8.280 nan 0.000 0.513 184 E N -0.423 119.625 120.200 -0.253 0.000 2.051 184 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 184 E C 2.500 178.996 176.600 -0.173 0.000 0.991 184 E CA 1.234 57.495 56.400 -0.231 0.000 0.799 184 E CB -1.010 28.618 29.700 -0.120 0.000 0.748 184 E HN 0.579 nan 8.360 nan 0.000 0.449 185 G N 0.456 109.225 108.800 -0.051 0.000 2.408 185 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 185 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 185 G C 1.518 176.404 174.900 -0.024 0.000 1.150 185 G CA 0.587 45.741 45.100 0.090 0.000 0.776 185 G HN 0.304 nan 8.290 nan 0.000 0.542 186 F N 1.527 121.216 119.950 -0.435 0.000 2.134 186 F HA 0.058 4.584 4.527 -0.001 0.000 0.299 186 F C 2.611 178.118 175.800 -0.487 0.000 1.097 186 F CA 1.724 59.220 58.000 -0.840 0.000 1.264 186 F CB -0.038 38.673 39.000 -0.481 0.000 1.001 186 F HN 0.021 nan 8.300 nan 0.000 0.479 187 K N 0.393 120.516 120.400 -0.461 0.000 2.057 187 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 187 K C 2.184 178.503 176.600 -0.469 0.000 1.049 187 K CA 1.735 57.693 56.287 -0.549 0.000 0.931 187 K CB -0.266 31.953 32.500 -0.468 0.000 0.714 187 K HN 0.268 nan 8.250 nan 0.000 0.440 188 K N 1.348 121.547 120.400 -0.335 0.000 2.002 188 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 188 K C 2.147 178.586 176.600 -0.270 0.000 1.048 188 K CA 1.737 57.881 56.287 -0.238 0.000 0.930 188 K CB 0.011 32.425 32.500 -0.144 0.000 0.714 188 K HN -0.033 nan 8.250 nan 0.000 0.438 189 E N -0.251 119.769 120.200 -0.300 0.000 2.023 189 E HA -0.209 4.139 4.350 -0.002 0.000 0.196 189 E C 1.725 178.013 176.600 -0.520 0.000 1.003 189 E CA 1.839 58.039 56.400 -0.334 0.000 0.809 189 E CB -0.292 29.272 29.700 -0.225 0.000 0.755 189 E HN 0.428 nan 8.360 nan 0.000 0.449 190 Y N -1.110 118.737 120.300 -0.756 0.000 2.475 190 Y HA 0.187 4.735 4.550 -0.003 0.000 0.289 190 Y C 1.578 177.125 175.900 -0.589 0.000 1.121 190 Y CA 1.052 58.672 58.100 -0.801 0.000 1.257 190 Y CB 0.601 38.184 38.460 -1.461 0.000 1.026 190 Y HN 0.295 nan 8.280 nan 0.000 0.555 191 G N 0.098 108.626 108.800 -0.454 0.000 2.137 191 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.237 191 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.237 191 G C -0.207 174.643 174.900 -0.083 0.000 1.002 191 G CA 0.292 45.263 45.100 -0.215 0.000 0.702 191 G HN 0.418 nan 8.290 nan 0.000 0.515 192 F N -1.183 118.635 119.950 -0.221 0.000 2.711 192 F HA 0.827 5.353 4.527 -0.001 0.000 0.313 192 F C -0.712 174.993 175.800 -0.159 0.000 1.141 192 F CA -1.278 56.602 58.000 -0.199 0.000 0.941 192 F CB 1.093 39.952 39.000 -0.235 0.000 1.349 192 F HN 0.199 nan 8.300 nan 0.000 0.464 193 D N -0.058 120.420 120.400 0.131 0.000 2.610 193 D HA 0.469 5.108 4.640 -0.002 0.000 0.271 193 D C -1.751 174.600 176.300 0.085 0.000 1.174 193 D CA -0.437 53.668 54.000 0.176 0.000 0.949 193 D CB 1.755 42.652 40.800 0.160 0.000 1.430 193 D HN 0.418 nan 8.370 nan 0.000 0.467 194 F N -0.643 119.515 119.950 0.347 0.000 2.432 194 F HA 0.522 5.049 4.527 0.000 0.000 0.329 194 F C 1.834 177.718 175.800 0.140 0.000 1.076 194 F CA -0.089 58.043 58.000 0.219 0.000 1.018 194 F CB 2.090 41.199 39.000 0.183 0.000 1.201 194 F HN 0.541 nan 8.300 nan 0.000 0.489 195 G N 0.552 109.508 108.800 0.259 0.000 2.418 195 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.217 195 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.217 195 G C 0.149 175.135 174.900 0.144 0.000 1.158 195 G CA 0.782 45.974 45.100 0.154 0.000 0.771 195 G HN 0.515 nan 8.290 nan 0.000 0.545 196 T N -0.521 114.126 114.554 0.155 0.000 2.886 196 T HA 0.514 4.863 4.350 -0.002 0.000 0.292 196 T C -0.770 173.959 174.700 0.050 0.000 1.012 196 T CA -0.433 61.719 62.100 0.086 0.000 0.982 196 T CB 2.403 71.297 68.868 0.043 0.000 1.018 196 T HN 0.467 nan 8.240 nan 0.000 0.451 197 V N 0.927 120.838 119.914 -0.005 0.000 2.680 197 V HA 0.823 4.942 4.120 -0.002 0.000 0.309 197 V C -0.468 175.560 176.094 -0.112 0.000 1.052 197 V CA -1.211 61.014 62.300 -0.124 0.000 0.908 197 V CB 1.872 33.556 31.823 -0.232 0.000 1.001 197 V HN 0.895 nan 8.190 nan 0.000 0.431 198 R N 3.985 124.394 120.500 -0.152 0.000 2.472 198 R HA 0.590 4.929 4.340 -0.002 0.000 0.294 198 R C -2.735 173.485 176.300 -0.134 0.000 1.243 198 R CA -1.270 54.759 56.100 -0.118 0.000 1.023 198 R CB 1.569 31.803 30.300 -0.110 0.000 1.157 198 R HN 0.767 nan 8.270 nan 0.000 0.530 202 I N 2.358 122.877 120.570 -0.085 0.000 2.264 202 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 202 I C 1.800 177.860 176.117 -0.094 0.000 1.111 202 I CA 2.702 63.910 61.300 -0.154 0.000 1.382 202 I CB -0.315 37.630 38.000 -0.091 0.000 1.060 202 I HN 0.892 nan 8.210 nan 0.000 0.418 203 G N 0.279 109.108 108.800 0.048 0.000 2.462 203 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.220 203 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.220 203 G C 1.546 176.520 174.900 0.124 0.000 1.121 203 G CA 0.992 46.183 45.100 0.151 0.000 0.758 203 G HN 0.489 nan 8.290 nan 0.000 0.559 204 L N 1.061 122.278 121.223 -0.010 0.000 2.585 204 L HA 0.104 4.443 4.340 -0.002 0.000 0.226 204 L C 2.717 179.513 176.870 -0.124 0.000 1.113 204 L CA 0.081 54.907 54.840 -0.023 0.000 0.876 204 L CB 0.213 42.255 42.059 -0.028 0.000 1.072 204 L HN 0.223 nan 8.230 nan 0.000 0.468 205 V N -3.423 116.289 119.914 -0.337 0.000 2.626 205 V HA -0.257 3.861 4.120 -0.002 0.000 0.252 205 V C 2.211 178.068 176.094 -0.394 0.000 1.067 205 V CA 1.219 63.254 62.300 -0.442 0.000 1.081 205 V CB -1.032 30.428 31.823 -0.604 0.000 0.686 205 V HN 0.279 nan 8.190 nan 0.000 0.468 206 Y N 1.499 121.797 120.300 -0.003 0.000 2.163 206 Y HA -0.043 4.506 4.550 -0.002 0.000 0.288 206 Y C 2.614 178.610 175.900 0.159 0.000 1.136 206 Y CA 1.661 59.808 58.100 0.079 0.000 1.147 206 Y CB -0.900 37.602 38.460 0.070 0.000 0.987 206 Y HN 0.241 nan 8.280 nan 0.000 0.509 207 D N -0.091 120.477 120.400 0.279 0.000 2.178 207 D HA -0.099 4.540 4.640 -0.002 0.000 0.202 207 D C 2.252 178.552 176.300 0.001 0.000 0.974 207 D CA 1.280 55.362 54.000 0.138 0.000 0.841 207 D CB -0.351 40.529 40.800 0.133 0.000 0.953 207 D HN 0.359 nan 8.370 nan 0.000 0.478 208 A N 0.820 123.627 122.820 -0.022 0.000 1.933 208 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 208 A C 2.138 179.684 177.584 -0.063 0.000 1.175 208 A CA 0.815 52.817 52.037 -0.059 0.000 0.628 208 A CB -0.510 18.437 19.000 -0.089 0.000 0.814 208 A HN 0.171 nan 8.150 nan 0.000 0.444 209 L N 0.273 121.463 121.223 -0.054 0.000 2.072 209 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 209 L C 2.032 178.877 176.870 -0.041 0.000 1.079 209 L CA 2.245 57.062 54.840 -0.038 0.000 0.752 209 L CB -0.870 41.179 42.059 -0.016 0.000 0.906 209 L HN 0.472 nan 8.230 nan 0.000 0.436 210 N N -1.030 117.631 118.700 -0.065 0.000 2.166 210 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 210 N C 1.523 176.929 175.510 -0.174 0.000 1.019 210 N CA 1.727 54.660 53.050 -0.195 0.000 0.856 210 N CB -0.085 38.071 38.487 -0.553 0.000 0.993 210 N HN 0.555 nan 8.380 nan 0.000 0.426 211 T N -2.774 111.702 114.554 -0.129 0.000 3.107 211 T HA 0.174 4.523 4.350 -0.002 0.000 0.249 211 T C 0.106 174.766 174.700 -0.066 0.000 1.096 211 T CA 0.091 62.133 62.100 -0.098 0.000 1.012 211 T CB -0.229 68.591 68.868 -0.080 0.000 0.977 211 T HN 0.328 nan 8.240 nan 0.000 0.527 212 E N 0.017 120.182 120.200 -0.058 0.000 3.070 212 E HA -0.190 4.159 4.350 -0.002 0.000 0.285 212 E C 0.657 177.237 176.600 -0.033 0.000 0.972 212 E CA 0.432 56.809 56.400 -0.038 0.000 0.915 212 E CB -0.998 28.683 29.700 -0.031 0.000 1.466 212 E HN 0.395 nan 8.360 nan 0.000 0.432 213 K N -0.096 120.279 120.400 -0.042 0.000 2.365 213 K HA 0.096 4.415 4.320 -0.002 0.000 0.199 213 K C 1.117 177.689 176.600 -0.047 0.000 1.045 213 K CA 0.767 57.029 56.287 -0.041 0.000 0.962 213 K CB 0.242 32.714 32.500 -0.046 0.000 0.759 213 K HN 0.301 nan 8.250 nan 0.000 0.469 214 L N -0.113 121.078 121.223 -0.054 0.000 2.333 214 L HA 0.267 4.606 4.340 -0.002 0.000 0.263 214 L C 0.537 177.386 176.870 -0.034 0.000 1.014 214 L CA -0.691 54.112 54.840 -0.063 0.000 0.820 214 L CB 1.952 43.947 42.059 -0.106 0.000 1.352 214 L HN -0.186 nan 8.230 nan 0.000 0.421 215 D N -0.030 120.358 120.400 -0.020 0.000 2.379 215 D HA 0.149 4.787 4.640 -0.002 0.000 0.218 215 D C -0.097 176.212 176.300 0.015 0.000 1.006 215 D CA 0.991 55.003 54.000 0.020 0.000 0.893 215 D CB 1.422 42.255 40.800 0.055 0.000 1.019 215 D HN 0.090 nan 8.370 nan 0.000 0.503 216 V N 0.528 120.419 119.914 -0.039 0.000 2.888 216 V HA 0.700 4.819 4.120 -0.002 0.000 0.309 216 V C -0.840 175.155 176.094 -0.165 0.000 1.114 216 V CA -1.086 61.184 62.300 -0.050 0.000 0.940 216 V CB 2.141 33.960 31.823 -0.006 0.000 1.021 216 V HN 0.099 nan 8.190 nan 0.000 0.426 217 A N 3.386 126.109 122.820 -0.161 0.000 2.386 217 A HA 0.888 5.207 4.320 -0.002 0.000 0.311 217 A C -1.340 175.997 177.584 -0.412 0.000 1.068 217 A CA -0.626 51.227 52.037 -0.308 0.000 0.743 217 A CB 1.617 20.423 19.000 -0.323 0.000 1.258 217 A HN 0.914 nan 8.150 nan 0.000 0.429 218 L N 2.815 123.632 121.223 -0.676 0.000 2.270 218 L HA 0.650 4.989 4.340 -0.002 0.000 0.286 218 L C 0.488 176.798 176.870 -0.934 0.000 1.059 218 L CA 0.509 54.717 54.840 -1.053 0.000 0.839 218 L CB 0.359 41.503 42.059 -1.525 0.000 1.221 218 L HN 0.823 nan 8.230 nan 0.000 0.431 219 G N 2.739 111.133 108.800 -0.677 0.000 2.932 219 G HA2 0.366 4.325 3.960 -0.002 0.000 0.283 219 G HA3 0.366 4.325 3.960 -0.002 0.000 0.283 219 G C -1.580 173.142 174.900 -0.296 0.000 1.336 219 G CA -0.532 44.294 45.100 -0.457 0.000 1.056 219 G HN 0.297 nan 8.290 nan 0.000 0.522 220 Y N 0.282 120.636 120.300 0.090 0.000 2.308 220 Y HA 0.273 4.822 4.550 -0.001 0.000 0.329 220 Y C 1.924 177.827 175.900 0.005 0.000 1.111 220 Y CA 0.105 58.218 58.100 0.022 0.000 1.179 220 Y CB 2.024 40.488 38.460 0.008 0.000 1.201 220 Y HN 0.499 nan 8.280 nan 0.000 0.483 221 S N -1.105 114.685 115.700 0.150 0.000 2.555 221 S HA -0.108 4.361 4.470 -0.002 0.000 0.230 221 S C 1.135 175.770 174.600 0.057 0.000 0.978 221 S CA 1.010 59.265 58.200 0.092 0.000 0.934 221 S CB -0.604 62.657 63.200 0.102 0.000 0.766 221 S HN 0.800 nan 8.310 nan 0.000 0.533 222 T N -1.959 112.611 114.554 0.027 0.000 3.085 222 T HA 0.215 4.564 4.350 -0.002 0.000 0.264 222 T C 0.072 174.676 174.700 -0.159 0.000 1.019 222 T CA -0.500 61.554 62.100 -0.077 0.000 0.910 222 T CB -0.248 68.546 68.868 -0.124 0.000 1.059 222 T HN 0.305 nan 8.240 nan 0.000 0.542 223 D N 1.540 121.834 120.400 -0.177 0.000 2.493 223 D HA 0.073 4.712 4.640 -0.002 0.000 0.240 223 D C 1.545 177.621 176.300 -0.375 0.000 1.142 223 D CA 0.580 54.365 54.000 -0.357 0.000 0.872 223 D CB 1.253 41.602 40.800 -0.752 0.000 1.173 223 D HN 0.322 nan 8.370 nan 0.000 0.467 224 G N 4.261 112.870 108.800 -0.319 0.000 2.485 224 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.221 224 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.221 224 G C 1.577 176.220 174.900 -0.429 0.000 1.115 224 G CA 0.396 45.345 45.100 -0.253 0.000 0.751 224 G HN 0.566 nan 8.290 nan 0.000 0.567 225 R N -0.404 119.747 120.500 -0.581 0.000 2.235 225 R HA 0.164 4.503 4.340 -0.002 0.000 0.213 225 R C 2.343 178.272 176.300 -0.618 0.000 1.059 225 R CA 0.321 55.937 56.100 -0.806 0.000 0.997 225 R CB -0.221 29.596 30.300 -0.805 0.000 0.884 225 R HN 0.408 nan 8.270 nan 0.000 0.462 226 I N 0.315 120.641 120.570 -0.407 0.000 2.286 226 I HA -0.268 3.901 4.170 -0.002 0.000 0.248 226 I C 2.456 178.441 176.117 -0.221 0.000 1.115 226 I CA 1.316 62.495 61.300 -0.202 0.000 1.392 226 I CB -0.268 37.657 38.000 -0.124 0.000 1.065 226 I HN 0.191 nan 8.210 nan 0.000 0.418 227 A N 0.483 123.114 122.820 -0.315 0.000 1.897 227 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 227 A C 2.516 179.772 177.584 -0.547 0.000 1.181 227 A CA 1.400 53.238 52.037 -0.331 0.000 0.620 227 A CB -0.703 18.142 19.000 -0.258 0.000 0.821 227 A HN 0.389 nan 8.150 nan 0.000 0.443 228 A N -1.495 120.778 122.820 -0.913 0.000 1.969 228 A HA -0.004 4.315 4.320 -0.002 0.000 0.218 228 A C 1.634 179.038 177.584 -0.299 0.000 1.169 228 A CA 1.400 52.819 52.037 -1.029 0.000 0.635 228 A CB -0.509 17.763 19.000 -1.214 0.000 0.810 228 A HN 0.563 nan 8.150 nan 0.000 0.445 229 Y N -1.188 118.972 120.300 -0.234 0.000 2.507 229 Y HA 0.270 4.819 4.550 -0.002 0.000 0.254 229 Y C 0.343 176.192 175.900 -0.085 0.000 1.171 229 Y CA -0.981 57.048 58.100 -0.118 0.000 1.238 229 Y CB -0.491 37.928 38.460 -0.068 0.000 1.148 229 Y HN 0.414 nan 8.280 nan 0.000 0.525 230 D N 0.874 121.286 120.400 0.019 0.000 2.689 230 D HA -0.204 4.435 4.640 -0.002 0.000 0.237 230 D C -0.460 175.863 176.300 0.037 0.000 1.148 230 D CA 0.451 54.455 54.000 0.008 0.000 0.656 230 D CB -0.986 39.822 40.800 0.014 0.000 1.050 230 D HN 0.275 nan 8.370 nan 0.000 0.426 231 L N -0.340 120.910 121.223 0.045 0.000 2.453 231 L HA 0.280 4.618 4.340 -0.002 0.000 0.261 231 L C 1.010 177.912 176.870 0.054 0.000 1.179 231 L CA -0.403 54.477 54.840 0.067 0.000 0.813 231 L CB 0.601 42.718 42.059 0.097 0.000 1.110 231 L HN -0.006 nan 8.230 nan 0.000 0.466 232 K N 1.495 121.934 120.400 0.065 0.000 2.293 232 K HA 0.392 4.711 4.320 -0.002 0.000 0.267 232 K C -1.194 175.459 176.600 0.088 0.000 1.010 232 K CA -0.413 55.917 56.287 0.071 0.000 0.875 232 K CB 1.200 33.743 32.500 0.072 0.000 1.106 232 K HN 0.283 nan 8.250 nan 0.000 0.450 233 V N 6.323 126.291 119.914 0.091 0.000 2.498 233 V HA 0.286 4.405 4.120 -0.002 0.000 0.279 233 V C 0.188 176.365 176.094 0.138 0.000 1.048 233 V CA -0.721 61.644 62.300 0.110 0.000 0.967 233 V CB 0.782 32.665 31.823 0.099 0.000 0.988 233 V HN 0.682 nan 8.190 nan 0.000 0.473 234 L N 4.763 126.092 121.223 0.176 0.000 2.350 234 L HA 0.444 4.782 4.340 -0.002 0.000 0.275 234 L C 0.490 177.500 176.870 0.233 0.000 1.099 234 L CA -0.599 54.361 54.840 0.199 0.000 0.808 234 L CB 0.811 43.002 42.059 0.220 0.000 1.149 234 L HN 0.549 nan 8.230 nan 0.000 0.442 235 K N 1.335 121.866 120.400 0.218 0.000 2.368 235 K HA 0.031 4.350 4.320 -0.002 0.000 0.282 235 K C -0.384 176.403 176.600 0.312 0.000 1.035 235 K CA -0.344 56.088 56.287 0.242 0.000 0.973 235 K CB 0.560 33.179 32.500 0.200 0.000 0.957 235 K HN 0.386 nan 8.250 nan 0.000 0.474 236 D N 3.562 124.189 120.400 0.377 0.000 2.508 236 D HA -0.048 4.591 4.640 -0.002 0.000 0.224 236 D C 0.660 177.222 176.300 0.437 0.000 1.171 236 D CA -0.150 54.152 54.000 0.504 0.000 1.006 236 D CB 0.130 41.290 40.800 0.601 0.000 1.073 236 D HN 0.498 nan 8.370 nan 0.000 0.513 237 D N 1.884 122.537 120.400 0.421 0.000 2.264 237 D HA -0.177 4.462 4.640 -0.002 0.000 0.208 237 D C 0.772 177.200 176.300 0.212 0.000 0.966 237 D CA 0.565 54.737 54.000 0.287 0.000 0.864 237 D CB 0.177 41.131 40.800 0.256 0.000 0.933 237 D HN 0.370 nan 8.370 nan 0.000 0.499 238 K N -0.050 120.481 120.400 0.219 0.000 2.374 238 K HA 0.053 4.371 4.320 -0.002 0.000 0.196 238 K C 0.045 176.697 176.600 0.086 0.000 1.023 238 K CA -0.124 56.150 56.287 -0.023 0.000 1.103 238 K CB 0.313 32.497 32.500 -0.527 0.000 0.848 238 K HN 0.060 nan 8.250 nan 0.000 0.528 239 Q N -0.365 119.575 119.800 0.233 0.000 2.451 239 Q HA -0.241 4.098 4.340 -0.002 0.000 0.305 239 Q C 0.430 176.564 176.000 0.224 0.000 1.345 239 Q CA 0.279 56.225 55.803 0.238 0.000 0.854 239 Q CB -1.894 26.930 28.738 0.143 0.000 1.162 239 Q HN 0.387 nan 8.270 nan 0.000 0.440 240 F N 0.176 120.216 119.950 0.149 0.000 2.171 240 F HA -0.041 4.485 4.527 -0.001 0.000 0.300 240 F C 0.508 176.312 175.800 0.007 0.000 1.090 240 F CA 1.144 59.166 58.000 0.037 0.000 1.293 240 F CB 0.295 39.355 39.000 0.100 0.000 1.013 240 F HN 0.125 nan 8.300 nan 0.000 0.486 241 F N 2.159 122.294 119.950 0.309 0.000 2.379 241 F HA 0.401 4.927 4.527 -0.002 0.000 0.332 241 F C -1.779 174.103 175.800 0.137 0.000 1.096 241 F CA -3.117 55.002 58.000 0.198 0.000 1.105 241 F CB -0.179 39.041 39.000 0.367 0.000 1.189 241 F HN -0.199 nan 8.300 nan 0.000 0.515 242 P HA 0.264 nan 4.420 nan 0.000 0.276 242 P C -2.777 174.482 177.300 -0.069 0.000 1.261 242 P CA -1.817 61.292 63.100 0.016 0.000 0.800 242 P CB 0.199 31.819 31.700 -0.133 0.000 1.066 243 P HA 0.158 nan 4.420 nan 0.000 0.271 243 P C -0.929 176.157 177.300 -0.356 0.000 1.218 243 P CA 0.396 63.442 63.100 -0.091 0.000 0.780 243 P CB 0.007 31.673 31.700 -0.056 0.000 0.901 244 Y N 0.269 120.630 120.300 0.101 0.000 2.517 244 Y HA 0.446 4.995 4.550 -0.002 0.000 0.330 244 Y C 0.726 176.731 175.900 0.176 0.000 0.917 244 Y CA -0.770 57.412 58.100 0.136 0.000 1.131 244 Y CB 0.046 38.552 38.460 0.078 0.000 1.175 244 Y HN 0.337 nan 8.280 nan 0.000 0.620 245 A N 1.175 124.098 122.820 0.172 0.000 2.511 245 A HA 0.584 4.903 4.320 -0.002 0.000 0.242 245 A C 0.460 178.073 177.584 0.049 0.000 1.069 245 A CA 0.210 52.295 52.037 0.080 0.000 0.763 245 A CB 0.022 19.036 19.000 0.025 0.000 1.001 245 A HN 0.548 nan 8.150 nan 0.000 0.498 246 A N 2.720 125.410 122.820 -0.216 0.000 2.301 246 A HA 0.705 5.024 4.320 -0.002 0.000 0.312 246 A C 0.318 177.635 177.584 -0.445 0.000 1.182 246 A CA -0.221 51.552 52.037 -0.440 0.000 0.826 246 A CB 0.525 18.958 19.000 -0.946 0.000 1.134 246 A HN 1.044 nan 8.150 nan 0.000 0.501 247 S N -0.197 115.195 115.700 -0.513 0.000 2.607 247 S HA 0.736 5.205 4.470 -0.002 0.000 0.273 247 S C -0.070 174.073 174.600 -0.762 0.000 1.148 247 S CA -0.101 57.618 58.200 -0.801 0.000 0.833 247 S CB 1.723 64.548 63.200 -0.625 0.000 1.130 247 S HN 1.474 nan 8.310 nan 0.000 0.470 248 A N 1.052 123.391 122.820 -0.803 0.000 2.386 248 A HA 0.680 4.999 4.320 -0.002 0.000 0.248 248 A C -0.491 176.876 177.584 -0.360 0.000 1.082 248 A CA -0.266 51.510 52.037 -0.436 0.000 0.789 248 A CB 0.108 18.812 19.000 -0.494 0.000 1.025 248 A HN 0.621 nan 8.150 nan 0.000 0.490 249 V N 0.447 120.221 119.914 -0.233 0.000 2.735 249 V HA 0.749 4.868 4.120 -0.002 0.000 0.310 249 V C 0.251 176.408 176.094 0.105 0.000 1.061 249 V CA -0.012 62.246 62.300 -0.070 0.000 0.913 249 V CB 1.553 33.293 31.823 -0.138 0.000 1.005 249 V HN 1.366 nan 8.190 nan 0.000 0.428 250 A N 2.057 125.019 122.820 0.236 0.000 2.475 250 A HA 0.841 5.160 4.320 -0.002 0.000 0.301 250 A C -0.039 177.647 177.584 0.170 0.000 1.059 250 A CA -0.394 51.765 52.037 0.203 0.000 0.710 250 A CB 1.723 20.898 19.000 0.292 0.000 1.288 250 A HN 1.002 nan 8.150 nan 0.000 0.408 251 T N 0.114 114.744 114.554 0.126 0.000 2.918 251 T HA 0.149 4.498 4.350 -0.002 0.000 0.302 251 T C 0.574 175.333 174.700 0.099 0.000 1.045 251 T CA -0.253 61.913 62.100 0.110 0.000 1.114 251 T CB 0.389 69.302 68.868 0.076 0.000 0.965 251 T HN 0.487 nan 8.240 nan 0.000 0.540 252 N N 0.925 119.676 118.700 0.085 0.000 2.396 252 N HA -0.076 4.663 4.740 -0.002 0.000 0.180 252 N C 1.685 177.225 175.510 0.050 0.000 1.028 252 N CA 0.795 53.881 53.050 0.060 0.000 0.893 252 N CB -0.323 38.192 38.487 0.045 0.000 0.967 252 N HN 0.905 nan 8.380 nan 0.000 0.440 253 E N 0.677 120.906 120.200 0.048 0.000 2.058 253 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 253 E C 1.855 178.480 176.600 0.041 0.000 0.997 253 E CA 0.877 57.298 56.400 0.034 0.000 0.801 253 E CB -0.046 29.673 29.700 0.031 0.000 0.746 253 E HN 0.156 nan 8.360 nan 0.000 0.450 254 L N 0.861 122.125 121.223 0.068 0.000 2.056 254 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 254 L C 2.179 179.117 176.870 0.114 0.000 1.078 254 L CA 1.527 56.429 54.840 0.103 0.000 0.749 254 L CB -0.350 41.777 42.059 0.113 0.000 0.901 254 L HN 0.219 nan 8.230 nan 0.000 0.433 255 L N -0.912 120.373 121.223 0.102 0.000 2.201 255 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 255 L C 2.717 179.622 176.870 0.059 0.000 1.105 255 L CA 0.977 55.879 54.840 0.102 0.000 0.775 255 L CB -0.526 41.594 42.059 0.101 0.000 0.913 255 L HN 0.278 nan 8.230 nan 0.000 0.440 256 R N -0.291 120.227 120.500 0.030 0.000 2.090 256 R HA -0.163 4.176 4.340 -0.002 0.000 0.228 256 R C 2.267 178.539 176.300 -0.046 0.000 1.110 256 R CA 1.092 57.191 56.100 -0.001 0.000 0.973 256 R CB -0.164 30.134 30.300 -0.003 0.000 0.869 256 R HN 0.379 nan 8.270 nan 0.000 0.440 257 Q N 0.016 119.766 119.800 -0.084 0.000 2.079 257 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 257 Q C -0.036 175.687 176.000 -0.462 0.000 0.974 257 Q CA 1.185 56.831 55.803 -0.261 0.000 0.840 257 Q CB 0.415 28.991 28.738 -0.270 0.000 0.898 257 Q HN 0.388 nan 8.270 nan 0.000 0.430 258 H N -0.978 118.107 119.070 0.025 0.000 2.448 258 H HA 0.203 4.758 4.556 -0.002 0.000 0.237 258 H C -2.152 173.195 175.328 0.033 0.000 1.391 258 H CA -1.946 54.117 56.048 0.025 0.000 1.477 258 H CB 1.518 31.293 29.762 0.022 0.000 1.520 258 H HN 0.239 nan 8.280 nan 0.000 0.502 259 P HA -0.179 nan 4.420 nan 0.000 0.218 259 P C 1.341 178.696 177.300 0.092 0.000 1.146 259 P CA 1.215 64.363 63.100 0.081 0.000 0.813 259 P CB 0.521 32.251 31.700 0.050 0.000 0.778 260 E N -0.811 119.446 120.200 0.095 0.000 2.418 260 E HA -0.026 4.323 4.350 -0.002 0.000 0.197 260 E C 1.923 178.563 176.600 0.065 0.000 1.026 260 E CA 0.538 56.981 56.400 0.071 0.000 0.862 260 E CB -0.611 29.121 29.700 0.054 0.000 0.799 260 E HN 0.389 nan 8.360 nan 0.000 0.518 261 L N 0.542 121.816 121.223 0.086 0.000 2.217 261 L HA -0.074 4.265 4.340 -0.002 0.000 0.211 261 L C 2.583 179.505 176.870 0.087 0.000 1.107 261 L CA 0.884 55.762 54.840 0.064 0.000 0.783 261 L CB -0.305 41.797 42.059 0.071 0.000 0.919 261 L HN 0.048 nan 8.230 nan 0.000 0.442 262 K N -0.040 120.449 120.400 0.148 0.000 2.097 262 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 262 K C 1.992 178.701 176.600 0.182 0.000 1.050 262 K CA 1.667 58.104 56.287 0.249 0.000 0.938 262 K CB 0.037 32.663 32.500 0.211 0.000 0.718 262 K HN 0.157 nan 8.250 nan 0.000 0.442 263 T N 0.372 114.992 114.554 0.109 0.000 2.708 263 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 263 T C 1.738 176.468 174.700 0.050 0.000 1.037 263 T CA 1.844 63.991 62.100 0.078 0.000 1.146 263 T CB -0.418 68.488 68.868 0.063 0.000 0.865 263 T HN 0.344 nan 8.240 nan 0.000 0.435 264 T N 2.314 116.888 114.554 0.033 0.000 2.622 264 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 264 T C 1.986 176.662 174.700 -0.040 0.000 1.047 264 T CA 1.289 63.397 62.100 0.014 0.000 1.159 264 T CB -0.536 68.336 68.868 0.007 0.000 0.863 264 T HN 0.312 nan 8.240 nan 0.000 0.422 265 I N 1.308 121.798 120.570 -0.133 0.000 2.208 265 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 265 I C 2.225 178.153 176.117 -0.316 0.000 1.097 265 I CA 1.383 62.471 61.300 -0.353 0.000 1.363 265 I CB -0.521 36.987 38.000 -0.819 0.000 1.051 265 I HN 0.284 nan 8.210 nan 0.000 0.413 266 N N 0.513 119.126 118.700 -0.145 0.000 2.443 266 N HA -0.169 4.570 4.740 -0.002 0.000 0.184 266 N C 1.597 177.075 175.510 -0.053 0.000 1.037 266 N CA 0.596 53.631 53.050 -0.024 0.000 0.896 266 N CB 0.004 38.556 38.487 0.108 0.000 0.959 266 N HN 0.309 nan 8.380 nan 0.000 0.442 267 K N 0.345 120.712 120.400 -0.054 0.000 2.209 267 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 267 K C 1.265 177.702 176.600 -0.272 0.000 1.048 267 K CA 0.764 57.009 56.287 -0.070 0.000 0.940 267 K CB 0.060 32.584 32.500 0.040 0.000 0.729 267 K HN 0.279 nan 8.250 nan 0.000 0.451 268 L N 0.612 121.705 121.223 -0.218 0.000 2.558 268 L HA 0.016 4.355 4.340 -0.002 0.000 0.225 268 L C 0.414 177.223 176.870 -0.102 0.000 1.128 268 L CA 0.039 54.739 54.840 -0.233 0.000 0.868 268 L CB -0.083 42.006 42.059 0.051 0.000 1.006 268 L HN -0.019 nan 8.230 nan 0.000 0.454 269 T N 0.786 115.268 114.554 -0.120 0.000 2.829 269 T HA 0.231 4.580 4.350 -0.002 0.000 0.293 269 T C 1.228 175.895 174.700 -0.055 0.000 0.970 269 T CA 0.970 63.019 62.100 -0.086 0.000 1.168 269 T CB 0.827 69.662 68.868 -0.056 0.000 0.911 269 T HN 0.586 nan 8.240 nan 0.000 0.535 270 G N 3.481 112.278 108.800 -0.005 0.000 2.184 270 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.264 270 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.264 270 G C 1.088 176.010 174.900 0.037 0.000 0.975 270 G CA 0.150 45.266 45.100 0.026 0.000 0.642 270 G HN 0.629 nan 8.290 nan 0.000 0.536 271 K N -0.042 120.350 120.400 -0.013 0.000 2.487 271 K HA 0.311 4.630 4.320 -0.002 0.000 0.192 271 K C 0.963 177.654 176.600 0.152 0.000 1.027 271 K CA 0.443 56.710 56.287 -0.034 0.000 1.054 271 K CB 0.463 32.694 32.500 -0.449 0.000 0.824 271 K HN 0.574 nan 8.250 nan 0.000 0.510 272 I N 2.050 122.724 120.570 0.173 0.000 2.495 272 I HA 0.053 4.222 4.170 -0.002 0.000 0.277 272 I C 0.256 176.517 176.117 0.240 0.000 1.045 272 I CA -0.664 60.734 61.300 0.164 0.000 1.135 272 I CB 1.491 39.527 38.000 0.060 0.000 1.241 272 I HN -0.099 nan 8.210 nan 0.000 0.469 273 S N 2.608 118.409 115.700 0.170 0.000 2.596 273 S HA 0.156 4.625 4.470 -0.002 0.000 0.260 273 S C 1.235 175.932 174.600 0.163 0.000 1.336 273 S CA -0.246 58.058 58.200 0.174 0.000 0.993 273 S CB 1.009 64.287 63.200 0.131 0.000 0.923 273 S HN 0.594 nan 8.310 nan 0.000 0.567 274 T N 1.941 116.607 114.554 0.187 0.000 2.720 274 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 274 T C 2.101 176.812 174.700 0.020 0.000 1.037 274 T CA 1.943 64.125 62.100 0.136 0.000 1.144 274 T CB -0.785 68.185 68.868 0.169 0.000 0.864 274 T HN 0.657 nan 8.240 nan 0.000 0.444 275 S N 0.640 116.364 115.700 0.039 0.000 2.383 275 S HA -0.047 4.422 4.470 -0.002 0.000 0.229 275 S C 1.205 175.796 174.600 -0.016 0.000 1.030 275 S CA 0.787 58.995 58.200 0.014 0.000 1.002 275 S CB -0.181 63.044 63.200 0.043 0.000 0.829 275 S HN 0.448 nan 8.310 nan 0.000 0.467 279 R N 1.018 121.472 120.500 -0.076 0.000 2.081 279 R HA -0.019 4.320 4.340 -0.002 0.000 0.235 279 R C 2.102 178.393 176.300 -0.016 0.000 1.131 279 R CA 1.460 57.564 56.100 0.007 0.000 0.960 279 R CB -0.139 30.178 30.300 0.028 0.000 0.856 279 R HN 0.181 nan 8.270 nan 0.000 0.436 280 L N 0.645 121.795 121.223 -0.122 0.000 2.056 280 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 280 L C 2.015 178.795 176.870 -0.150 0.000 1.078 280 L CA 0.998 55.737 54.840 -0.169 0.000 0.749 280 L CB -0.510 41.362 42.059 -0.313 0.000 0.901 280 L HN 0.200 nan 8.230 nan 0.000 0.433 281 N N -0.547 118.054 118.700 -0.164 0.000 2.149 281 N HA -0.252 4.487 4.740 -0.002 0.000 0.188 281 N C 1.778 177.250 175.510 -0.063 0.000 1.019 281 N CA 1.275 54.241 53.050 -0.140 0.000 0.857 281 N CB -0.345 38.037 38.487 -0.175 0.000 0.997 281 N HN 0.313 nan 8.380 nan 0.000 0.426 282 Y N 2.339 122.530 120.300 -0.182 0.000 2.224 282 Y HA -0.111 4.438 4.550 -0.001 0.000 0.289 282 Y C 2.025 177.849 175.900 -0.126 0.000 1.146 282 Y CA 1.278 59.279 58.100 -0.166 0.000 1.182 282 Y CB -0.254 38.109 38.460 -0.160 0.000 0.983 282 Y HN -0.017 nan 8.280 nan 0.000 0.524 283 E N 0.180 120.260 120.200 -0.199 0.000 2.085 283 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 283 E C 2.351 178.825 176.600 -0.210 0.000 0.994 283 E CA 1.303 57.543 56.400 -0.267 0.000 0.801 283 E CB -0.553 29.051 29.700 -0.161 0.000 0.743 283 E HN 0.560 nan 8.360 nan 0.000 0.453 284 A N 1.220 123.950 122.820 -0.150 0.000 1.878 284 A HA -0.102 4.217 4.320 -0.002 0.000 0.213 284 A C 1.761 179.282 177.584 -0.105 0.000 1.192 284 A CA 1.296 53.262 52.037 -0.119 0.000 0.619 284 A CB -0.036 18.904 19.000 -0.101 0.000 0.837 284 A HN 0.025 nan 8.150 nan 0.000 0.446 285 D N -0.794 119.551 120.400 -0.091 0.000 2.216 285 D HA 0.050 4.689 4.640 -0.002 0.000 0.208 285 D C 1.977 178.251 176.300 -0.043 0.000 0.960 285 D CA 1.326 55.288 54.000 -0.063 0.000 0.861 285 D CB -0.354 40.407 40.800 -0.064 0.000 0.985 285 D HN 0.404 nan 8.370 nan 0.000 0.493 286 G N 0.607 109.386 108.800 -0.035 0.000 2.490 286 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.211 286 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.211 286 G C 1.420 176.222 174.900 -0.163 0.000 1.159 286 G CA 0.059 45.160 45.100 0.001 0.000 0.819 286 G HN 0.173 nan 8.290 nan 0.000 0.539 287 K N 0.111 120.314 120.400 -0.328 0.000 2.374 287 K HA 0.269 4.588 4.320 -0.002 0.000 0.196 287 K C 1.443 177.947 176.600 -0.161 0.000 1.023 287 K CA 0.378 56.501 56.287 -0.273 0.000 1.103 287 K CB 0.699 32.979 32.500 -0.367 0.000 0.848 287 K HN 0.294 nan 8.250 nan 0.000 0.528 288 G N 2.706 111.427 108.800 -0.132 0.000 2.153 288 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.252 288 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.252 288 G C -0.284 174.562 174.900 -0.090 0.000 0.994 288 G CA 0.249 45.294 45.100 -0.090 0.000 0.698 288 G HN 0.275 nan 8.290 nan 0.000 0.521 289 K N 0.663 120.997 120.400 -0.110 0.000 2.295 289 K HA 0.310 4.629 4.320 -0.002 0.000 0.270 289 K C 0.517 177.061 176.600 -0.093 0.000 1.011 289 K CA -0.537 55.690 56.287 -0.100 0.000 0.953 289 K CB 0.663 33.097 32.500 -0.110 0.000 0.956 289 K HN 0.161 nan 8.250 nan 0.000 0.477 290 E N 2.761 122.906 120.200 -0.091 0.000 2.465 290 E HA -0.061 4.287 4.350 -0.002 0.000 0.260 290 E C -1.774 174.753 176.600 -0.122 0.000 0.980 290 E CA -1.351 54.987 56.400 -0.104 0.000 0.927 290 E CB 0.283 29.911 29.700 -0.119 0.000 0.934 290 E HN 0.361 nan 8.360 nan 0.000 0.459 291 P HA -0.212 nan 4.420 nan 0.000 0.216 291 P C 1.008 178.212 177.300 -0.159 0.000 1.150 291 P CA 2.002 65.049 63.100 -0.087 0.000 0.843 291 P CB 0.233 31.940 31.700 0.012 0.000 0.787 292 A N -0.915 121.661 122.820 -0.407 0.000 1.933 292 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 292 A C 2.293 179.756 177.584 -0.202 0.000 1.175 292 A CA 1.648 53.379 52.037 -0.510 0.000 0.628 292 A CB -1.574 16.942 19.000 -0.807 0.000 0.814 292 A HN 0.053 nan 8.150 nan 0.000 0.444 293 V N -0.484 119.335 119.914 -0.160 0.000 2.379 293 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 293 V C 2.559 178.611 176.094 -0.070 0.000 1.044 293 V CA 1.805 64.047 62.300 -0.096 0.000 1.036 293 V CB -0.658 31.111 31.823 -0.089 0.000 0.664 293 V HN 0.366 nan 8.190 nan 0.000 0.453 294 V N 0.561 120.428 119.914 -0.078 0.000 2.343 294 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 294 V C 2.742 178.826 176.094 -0.016 0.000 1.051 294 V CA 2.054 64.319 62.300 -0.058 0.000 1.036 294 V CB -1.222 30.548 31.823 -0.089 0.000 0.654 294 V HN 0.551 nan 8.190 nan 0.000 0.451 295 A N -0.530 122.275 122.820 -0.024 0.000 1.908 295 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 295 A C 2.336 179.952 177.584 0.054 0.000 1.181 295 A CA 1.927 53.980 52.037 0.028 0.000 0.627 295 A CB -0.504 18.526 19.000 0.050 0.000 0.818 295 A HN 0.494 nan 8.150 nan 0.000 0.445 296 E N 0.208 120.411 120.200 0.004 0.000 2.077 296 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 296 E C 1.933 178.494 176.600 -0.064 0.000 0.989 296 E CA 1.539 57.925 56.400 -0.023 0.000 0.800 296 E CB -0.259 29.433 29.700 -0.014 0.000 0.746 296 E HN 0.759 nan 8.360 nan 0.000 0.452 297 E N -0.543 119.640 120.200 -0.028 0.000 2.077 297 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 297 E C 2.004 178.586 176.600 -0.029 0.000 0.989 297 E CA 0.895 57.272 56.400 -0.037 0.000 0.800 297 E CB -0.303 29.385 29.700 -0.020 0.000 0.746 297 E HN 0.196 nan 8.360 nan 0.000 0.452 298 F N 1.558 121.445 119.950 -0.106 0.000 2.102 298 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 298 F C 1.963 177.684 175.800 -0.131 0.000 1.105 298 F CA 1.294 59.263 58.000 -0.052 0.000 1.239 298 F CB -0.162 38.836 39.000 -0.004 0.000 0.991 298 F HN -0.092 nan 8.300 nan 0.000 0.474 299 L N 0.116 121.220 121.223 -0.199 0.000 2.046 299 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 299 L C 2.492 178.821 176.870 -0.902 0.000 1.077 299 L CA 1.630 56.094 54.840 -0.626 0.000 0.747 299 L CB -0.688 40.920 42.059 -0.751 0.000 0.896 299 L HN 0.080 nan 8.230 nan 0.000 0.432 300 K N 0.018 120.043 120.400 -0.625 0.000 2.097 300 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 300 K C 2.154 178.545 176.600 -0.348 0.000 1.049 300 K CA 1.145 57.183 56.287 -0.414 0.000 0.933 300 K CB -0.122 32.266 32.500 -0.187 0.000 0.717 300 K HN 0.179 nan 8.250 nan 0.000 0.442 301 K N 0.490 120.653 120.400 -0.394 0.000 2.152 301 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 301 K C 1.113 177.299 176.600 -0.690 0.000 1.048 301 K CA 1.265 57.268 56.287 -0.473 0.000 0.933 301 K CB 0.085 32.294 32.500 -0.484 0.000 0.721 301 K HN 0.305 nan 8.250 nan 0.000 0.447 302 H N -1.281 117.379 119.070 -0.683 0.000 2.505 302 H HA 0.008 4.563 4.556 -0.002 0.000 0.286 302 H C -0.395 174.571 175.328 -0.602 0.000 1.072 302 H CA 0.102 55.665 56.048 -0.809 0.000 1.141 302 H CB -0.013 28.814 29.762 -1.559 0.000 1.550 302 H HN 0.384 nan 8.280 nan 0.000 0.547 303 H N 0.394 119.214 119.070 -0.417 0.000 2.741 303 H HA -0.256 4.299 4.556 -0.002 0.000 0.305 303 H C -0.452 174.838 175.328 -0.062 0.000 1.169 303 H CA 0.745 56.697 56.048 -0.160 0.000 1.144 303 H CB -1.655 28.054 29.762 -0.089 0.000 1.397 303 H HN 0.595 nan 8.280 nan 0.000 0.409 304 Y N -1.974 118.047 120.300 -0.465 0.000 3.978 304 Y HA -0.348 4.201 4.550 -0.002 0.000 0.219 304 Y C 0.934 176.779 175.900 -0.092 0.000 1.153 304 Y CA 1.096 58.971 58.100 -0.375 0.000 1.718 304 Y CB -2.546 35.522 38.460 -0.655 0.000 1.541 304 Y HN 0.473 nan 8.280 nan 0.000 0.640 305 F N -1.824 118.155 119.950 0.048 0.000 3.093 305 F HA -0.326 4.200 4.527 -0.002 0.000 0.287 305 F C 0.971 176.831 175.800 0.099 0.000 0.882 305 F CA 0.793 58.834 58.000 0.068 0.000 1.063 305 F CB -1.416 37.604 39.000 0.032 0.000 1.097 305 F HN 0.177 nan 8.300 nan 0.000 0.604 306 D N 0.000 120.519 120.400 0.199 0.000 6.856 306 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 306 D CA 0.000 54.108 54.000 0.180 0.000 0.868 306 D CB 0.000 40.852 40.800 0.087 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683