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 1i41_1_H DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.823 175.900 -0.128 0.000 1.272 50 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 50 Y CB 0.000 38.400 38.460 -0.101 0.000 1.050 51 A N 0.525 123.153 122.820 -0.320 0.000 2.420 51 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 51 A C 1.059 178.401 177.584 -0.403 0.000 1.228 51 A CA 0.503 52.201 52.037 -0.565 0.000 0.933 51 A CB 0.461 18.734 19.000 -1.212 0.000 1.428 51 A HN 0.747 nan 8.150 nan 0.000 0.493 52 S N -1.414 114.041 115.700 -0.408 0.000 2.566 52 S HA 0.035 4.505 4.470 -0.000 0.000 0.234 52 S C 1.417 175.919 174.600 -0.163 0.000 1.075 52 S CA 0.998 59.088 58.200 -0.183 0.000 0.926 52 S CB -0.704 62.477 63.200 -0.030 0.000 0.811 52 S HN 1.042 nan 8.310 nan 0.000 0.518 53 F N 1.740 121.646 119.950 -0.074 0.000 2.699 53 F HA 0.496 5.023 4.527 -0.000 0.000 0.298 53 F C 0.276 176.038 175.800 -0.062 0.000 1.154 53 F CA -0.441 57.519 58.000 -0.067 0.000 1.457 53 F CB -0.587 38.364 39.000 -0.083 0.000 1.106 53 F HN 0.027 nan 8.300 nan 0.000 0.585 54 L N 2.134 123.038 121.223 -0.531 0.000 2.265 54 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 54 L C 0.421 177.189 176.870 -0.169 0.000 1.033 54 L CA -0.256 54.393 54.840 -0.319 0.000 0.814 54 L CB 1.016 42.803 42.059 -0.453 0.000 1.203 54 L HN 0.094 nan 8.230 nan 0.000 0.423 55 N N 0.266 118.920 118.700 -0.076 0.000 2.503 55 N HA 0.013 4.753 4.740 -0.000 0.000 0.210 55 N C 0.549 176.039 175.510 -0.033 0.000 1.077 55 N CA 0.081 53.102 53.050 -0.049 0.000 0.855 55 N CB 0.682 39.154 38.487 -0.024 0.000 1.323 55 N HN 0.518 nan 8.380 nan 0.000 0.452 56 S N 1.089 116.776 115.700 -0.021 0.000 2.562 56 S HA 0.146 4.616 4.470 -0.000 0.000 0.275 56 S C 0.654 175.231 174.600 -0.038 0.000 1.281 56 S CA -0.431 57.760 58.200 -0.016 0.000 1.045 56 S CB 1.411 64.617 63.200 0.010 0.000 0.962 56 S HN -0.049 nan 8.310 nan 0.000 0.503 57 D N 4.266 124.639 120.400 -0.045 0.000 2.106 57 D HA -0.057 4.583 4.640 -0.000 0.000 0.191 57 D C 2.131 178.342 176.300 -0.148 0.000 0.997 57 D CA 1.952 55.907 54.000 -0.074 0.000 0.834 57 D CB -1.043 39.721 40.800 -0.060 0.000 0.956 57 D HN 0.805 nan 8.370 nan 0.000 0.448 58 G N 0.202 108.872 108.800 -0.216 0.000 2.513 58 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 58 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 58 G C 1.903 176.529 174.900 -0.457 0.000 1.160 58 G CA 1.526 46.210 45.100 -0.693 0.000 0.767 58 G HN 0.267 nan 8.290 nan 0.000 0.571 59 S N -0.330 115.281 115.700 -0.147 0.000 2.370 59 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 59 S C 2.532 177.160 174.600 0.046 0.000 1.033 59 S CA 1.242 59.448 58.200 0.010 0.000 1.011 59 S CB -0.305 62.918 63.200 0.038 0.000 0.852 59 S HN 0.224 nan 8.310 nan 0.000 0.457 60 V N 2.073 121.977 119.914 -0.017 0.000 2.223 60 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 60 V C 2.669 178.753 176.094 -0.016 0.000 1.045 60 V CA 1.792 64.101 62.300 0.015 0.000 1.000 60 V CB -1.422 30.389 31.823 -0.021 0.000 0.635 60 V HN 0.549 nan 8.190 nan 0.000 0.445 61 A N -0.222 122.538 122.820 -0.099 0.000 1.969 61 A HA -0.310 4.010 4.320 -0.000 0.000 0.223 61 A C 2.127 179.652 177.584 -0.097 0.000 1.218 61 A CA 2.731 54.698 52.037 -0.117 0.000 0.667 61 A CB -0.752 18.146 19.000 -0.169 0.000 0.826 61 A HN 0.567 nan 8.150 nan 0.000 0.472 62 I N -2.236 118.280 120.570 -0.090 0.000 2.130 62 I HA -0.193 3.977 4.170 -0.000 0.000 0.234 62 I C 2.091 178.115 176.117 -0.155 0.000 1.067 62 I CA 1.678 62.905 61.300 -0.121 0.000 1.339 62 I CB -0.455 37.486 38.000 -0.098 0.000 1.073 62 I HN 0.393 nan 8.210 nan 0.000 0.405 63 H N 0.581 119.680 119.070 0.048 0.000 2.539 63 H HA 0.352 4.908 4.556 -0.000 0.000 0.267 63 H C 0.695 176.132 175.328 0.182 0.000 0.982 63 H CA 0.064 56.184 56.048 0.119 0.000 1.146 63 H CB -0.182 29.679 29.762 0.166 0.000 1.382 63 H HN 0.245 nan 8.280 nan 0.000 0.577 64 A N 1.106 124.017 122.820 0.152 0.000 2.545 64 A HA 0.377 4.697 4.320 -0.000 0.000 0.253 64 A C 1.412 178.868 177.584 -0.213 0.000 1.074 64 A CA 0.542 52.551 52.037 -0.045 0.000 0.760 64 A CB -0.836 18.094 19.000 -0.116 0.000 1.005 64 A HN 0.651 nan 8.150 nan 0.000 0.506 65 G N 2.162 110.603 108.800 -0.598 0.000 2.314 65 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 65 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 65 G C 0.154 175.038 174.900 -0.026 0.000 1.059 65 G CA 0.874 45.763 45.100 -0.351 0.000 0.982 65 G HN 0.945 nan 8.290 nan 0.000 0.505 66 E N -1.968 118.328 120.200 0.160 0.000 2.932 66 E HA 0.041 4.391 4.350 -0.000 0.000 0.275 66 E C 1.982 178.717 176.600 0.225 0.000 1.151 66 E CA -0.081 56.411 56.400 0.153 0.000 1.978 66 E CB -0.115 29.636 29.700 0.086 0.000 2.499 66 E HN 0.148 nan 8.360 nan 0.000 1.028 67 R N 1.730 122.422 120.500 0.319 0.000 2.117 67 R HA -0.053 4.287 4.340 -0.000 0.000 0.243 67 R C 1.913 178.336 176.300 0.206 0.000 1.143 67 R CA 1.554 57.835 56.100 0.301 0.000 0.968 67 R CB -0.343 30.184 30.300 0.378 0.000 0.863 67 R HN 0.190 nan 8.270 nan 0.000 0.444 68 L N -1.789 119.574 121.223 0.234 0.000 2.307 68 L HA 0.311 4.651 4.340 -0.000 0.000 0.211 68 L C 0.870 177.827 176.870 0.146 0.000 1.099 68 L CA 0.322 55.250 54.840 0.147 0.000 0.816 68 L CB 0.087 42.192 42.059 0.076 0.000 0.952 68 L HN 0.404 nan 8.230 nan 0.000 0.455 69 G N -0.937 107.968 108.800 0.175 0.000 2.358 69 G HA2 0.214 4.174 3.960 -0.000 0.000 0.301 69 G HA3 0.214 4.174 3.960 -0.000 0.000 0.301 69 G C -0.503 174.465 174.900 0.113 0.000 1.539 69 G CA -0.669 44.504 45.100 0.122 0.000 0.893 69 G HN -0.147 nan 8.290 nan 0.000 0.636 70 R N -0.689 119.860 120.500 0.081 0.000 2.435 70 R HA 0.403 4.743 4.340 -0.000 0.000 0.221 70 R C 1.791 178.126 176.300 0.059 0.000 0.885 70 R CA 1.210 57.351 56.100 0.068 0.000 1.018 70 R CB 0.661 31.000 30.300 0.064 0.000 1.259 70 R HN 1.847 nan 8.270 nan 0.000 0.597 71 G N 1.184 110.014 108.800 0.050 0.000 2.213 71 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 71 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 71 G C 0.148 175.067 174.900 0.031 0.000 0.991 71 G CA 0.168 45.289 45.100 0.034 0.000 0.629 71 G HN 0.337 nan 8.290 nan 0.000 0.517 72 I N 2.282 122.879 120.570 0.044 0.000 2.833 72 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 72 I C 0.534 176.675 176.117 0.040 0.000 1.287 72 I CA -0.906 60.421 61.300 0.044 0.000 1.046 72 I CB 0.529 38.565 38.000 0.059 0.000 1.612 72 I HN -0.029 nan 8.210 nan 0.000 0.585 73 V N 4.935 124.868 119.914 0.033 0.000 2.742 73 V HA -0.040 4.080 4.120 -0.000 0.000 0.302 73 V C 0.579 176.693 176.094 0.033 0.000 1.133 73 V CA 1.055 63.374 62.300 0.032 0.000 1.284 73 V CB -0.678 31.160 31.823 0.025 0.000 0.850 73 V HN 0.846 nan 8.190 nan 0.000 0.494 74 T N 0.514 115.090 114.554 0.036 0.000 2.942 74 T HA 0.357 4.707 4.350 -0.000 0.000 0.327 74 T C -0.278 174.442 174.700 0.034 0.000 1.360 74 T CA -0.474 61.646 62.100 0.033 0.000 1.055 74 T CB 1.808 70.698 68.868 0.035 0.000 1.261 74 T HN 0.682 nan 8.240 nan 0.000 0.485 75 D N 0.275 120.692 120.400 0.029 0.000 2.370 75 D HA 0.354 4.994 4.640 -0.000 0.000 0.230 75 D C 0.630 176.948 176.300 0.030 0.000 1.143 75 D CA -0.430 53.587 54.000 0.028 0.000 0.834 75 D CB -0.235 40.578 40.800 0.022 0.000 0.944 75 D HN 0.806 nan 8.370 nan 0.000 0.504 76 A N 0.209 123.049 122.820 0.034 0.000 2.304 76 A HA 0.486 4.806 4.320 -0.000 0.000 0.301 76 A C 1.195 178.807 177.584 0.046 0.000 1.132 76 A CA -0.694 51.364 52.037 0.035 0.000 0.819 76 A CB 0.647 19.667 19.000 0.033 0.000 1.094 76 A HN 0.102 nan 8.150 nan 0.000 0.492 77 I N 0.699 121.297 120.570 0.046 0.000 2.163 77 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 77 I C 1.833 177.983 176.117 0.054 0.000 1.081 77 I CA 1.759 63.090 61.300 0.051 0.000 1.353 77 I CB -0.209 37.818 38.000 0.045 0.000 1.054 77 I HN 0.835 nan 8.210 nan 0.000 0.407 78 T N -2.060 112.534 114.554 0.068 0.000 2.824 78 T HA 0.199 4.549 4.350 -0.000 0.000 0.277 78 T C 0.244 175.015 174.700 0.119 0.000 0.975 78 T CA -0.608 61.554 62.100 0.103 0.000 0.966 78 T CB 0.990 69.965 68.868 0.178 0.000 1.054 78 T HN -0.057 nan 8.240 nan 0.000 0.533 79 T N 3.402 118.062 114.554 0.176 0.000 2.817 79 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 79 T C -2.393 172.408 174.700 0.168 0.000 0.964 79 T CA -0.756 61.438 62.100 0.157 0.000 1.085 79 T CB 0.638 69.589 68.868 0.139 0.000 0.921 79 T HN 0.521 nan 8.240 nan 0.000 0.502 80 P HA 0.264 nan 4.420 nan 0.000 0.281 80 P C -0.812 176.487 177.300 -0.001 0.000 1.252 80 P CA -0.531 62.575 63.100 0.012 0.000 0.778 80 P CB 0.428 32.136 31.700 0.014 0.000 0.895 81 V N 4.642 124.504 119.914 -0.086 0.000 2.415 81 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 81 V C 0.599 176.662 176.094 -0.052 0.000 1.042 81 V CA -0.277 61.975 62.300 -0.080 0.000 1.000 81 V CB 0.650 32.365 31.823 -0.180 0.000 1.015 81 V HN 0.268 nan 8.190 nan 0.000 0.478 82 V N 5.732 125.632 119.914 -0.022 0.000 2.368 82 V HA 0.256 4.376 4.120 -0.000 0.000 0.266 82 V C 0.581 176.648 176.094 -0.044 0.000 1.045 82 V CA -0.401 61.890 62.300 -0.015 0.000 0.899 82 V CB 0.943 32.784 31.823 0.030 0.000 1.006 82 V HN 0.828 nan 8.190 nan 0.000 0.470 83 N N 3.530 122.194 118.700 -0.059 0.000 3.229 83 N HA 0.186 4.926 4.740 -0.000 0.000 0.275 83 N C -0.117 175.330 175.510 -0.107 0.000 1.225 83 N CA 0.110 53.111 53.050 -0.081 0.000 1.119 83 N CB 1.254 39.697 38.487 -0.073 0.000 1.392 83 N HN 0.652 nan 8.380 nan 0.000 0.520 84 T N -1.097 113.363 114.554 -0.156 0.000 2.893 84 T HA 0.276 4.626 4.350 -0.000 0.000 0.291 84 T C 1.028 175.536 174.700 -0.321 0.000 1.028 84 T CA -0.575 61.383 62.100 -0.237 0.000 0.995 84 T CB 0.918 69.586 68.868 -0.332 0.000 1.051 84 T HN 0.235 nan 8.240 nan 0.000 0.470 85 S N 2.013 117.539 115.700 -0.290 0.000 2.556 85 S HA 0.655 5.125 4.470 -0.000 0.000 0.216 85 S C 0.531 174.913 174.600 -0.363 0.000 0.970 85 S CA 0.084 58.094 58.200 -0.317 0.000 0.912 85 S CB 0.038 63.132 63.200 -0.177 0.000 0.790 85 S HN 1.138 nan 8.310 nan 0.000 0.504 86 A N 0.114 122.675 122.820 -0.430 0.000 2.566 86 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 86 A C -2.162 175.051 177.584 -0.619 0.000 1.071 86 A CA -0.957 50.888 52.037 -0.320 0.000 0.658 86 A CB 0.492 19.532 19.000 0.068 0.000 1.285 86 A HN 0.306 nan 8.150 nan 0.000 0.427 87 Y N -0.074 120.254 120.300 0.047 0.000 2.409 87 Y HA 0.618 5.168 4.550 -0.000 0.000 0.343 87 Y C 0.069 175.882 175.900 -0.144 0.000 0.973 87 Y CA -0.696 57.338 58.100 -0.109 0.000 1.064 87 Y CB 1.526 39.844 38.460 -0.236 0.000 1.207 87 Y HN 0.780 nan 8.280 nan 0.000 0.452 88 F N 0.175 120.081 119.950 -0.074 0.000 2.403 88 F HA 0.909 5.436 4.527 -0.000 0.000 0.326 88 F C -1.485 174.116 175.800 -0.332 0.000 1.099 88 F CA -1.767 56.213 58.000 -0.035 0.000 1.036 88 F CB 0.761 39.784 39.000 0.037 0.000 1.336 88 F HN 0.167 nan 8.300 nan 0.000 0.497 89 F N -0.095 120.054 119.950 0.333 0.000 2.588 89 F HA 0.406 4.933 4.527 -0.000 0.000 0.314 89 F C 0.794 176.787 175.800 0.322 0.000 1.069 89 F CA -1.036 57.076 58.000 0.187 0.000 0.931 89 F CB 1.559 40.618 39.000 0.099 0.000 1.260 89 F HN 0.422 nan 8.300 nan 0.000 0.465 90 N N 1.050 119.984 118.700 0.390 0.000 2.376 90 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 90 N C -0.524 175.106 175.510 0.199 0.000 1.024 90 N CA 0.688 53.906 53.050 0.279 0.000 0.893 90 N CB 0.193 38.802 38.487 0.204 0.000 0.980 90 N HN 0.657 nan 8.380 nan 0.000 0.439 91 K N -2.354 118.168 120.400 0.203 0.000 2.589 91 K HA 0.309 4.629 4.320 -0.000 0.000 0.265 91 K C 0.145 176.807 176.600 0.102 0.000 0.935 91 K CA -0.554 55.809 56.287 0.128 0.000 0.850 91 K CB 0.602 33.158 32.500 0.093 0.000 1.372 91 K HN -0.346 nan 8.250 nan 0.000 0.420 92 T N 0.215 114.799 114.554 0.050 0.000 2.680 92 T HA -0.334 4.016 4.350 -0.000 0.000 0.268 92 T C 1.851 176.558 174.700 0.011 0.000 1.033 92 T CA 2.464 64.564 62.100 0.001 0.000 1.152 92 T CB -0.449 68.417 68.868 -0.004 0.000 0.859 92 T HN 0.756 nan 8.240 nan 0.000 0.452 93 S N 1.450 117.172 115.700 0.037 0.000 2.380 93 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 93 S C 1.962 176.600 174.600 0.064 0.000 1.050 93 S CA 2.082 60.307 58.200 0.042 0.000 1.100 93 S CB -0.482 62.746 63.200 0.047 0.000 0.984 93 S HN 0.691 nan 8.310 nan 0.000 0.434 94 E N 0.638 120.902 120.200 0.107 0.000 2.031 94 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 94 E C 2.187 178.915 176.600 0.214 0.000 0.994 94 E CA 1.313 57.816 56.400 0.172 0.000 0.800 94 E CB -0.460 29.377 29.700 0.229 0.000 0.752 94 E HN 0.492 nan 8.360 nan 0.000 0.447 95 L N 1.650 122.941 121.223 0.114 0.000 2.010 95 L HA -0.257 4.083 4.340 -0.000 0.000 0.219 95 L C 2.077 178.960 176.870 0.022 0.000 1.077 95 L CA 1.723 56.430 54.840 -0.222 0.000 0.773 95 L CB -0.617 41.079 42.059 -0.605 0.000 0.892 95 L HN 0.153 nan 8.230 nan 0.000 0.436 96 I N -0.335 120.234 120.570 -0.000 0.000 2.091 96 I HA -0.363 3.807 4.170 -0.000 0.000 0.239 96 I C 2.262 178.396 176.117 0.029 0.000 1.061 96 I CA 1.714 63.015 61.300 0.001 0.000 1.317 96 I CB -0.632 37.366 38.000 -0.003 0.000 1.031 96 I HN 0.346 nan 8.210 nan 0.000 0.401 97 D N 0.586 121.028 120.400 0.071 0.000 2.160 97 D HA -0.279 4.361 4.640 -0.000 0.000 0.189 97 D C 1.903 178.257 176.300 0.090 0.000 1.003 97 D CA 1.733 55.778 54.000 0.075 0.000 0.846 97 D CB -0.665 40.197 40.800 0.103 0.000 0.949 97 D HN 0.332 nan 8.370 nan 0.000 0.446 98 F N 2.130 122.121 119.950 0.068 0.000 2.043 98 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 98 F C 1.972 177.800 175.800 0.046 0.000 1.118 98 F CA 1.630 59.682 58.000 0.086 0.000 1.202 98 F CB -0.226 38.914 39.000 0.234 0.000 0.965 98 F HN -0.224 nan 8.300 nan 0.000 0.482 99 K N 0.661 120.778 120.400 -0.472 0.000 2.160 99 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 99 K C 1.607 177.991 176.600 -0.359 0.000 1.047 99 K CA 1.674 57.627 56.287 -0.557 0.000 0.930 99 K CB -0.586 31.795 32.500 -0.198 0.000 0.720 99 K HN 0.569 nan 8.250 nan 0.000 0.450 100 E N 0.675 120.750 120.200 -0.208 0.000 2.437 100 E HA -0.002 4.348 4.350 -0.000 0.000 0.189 100 E C -0.435 176.092 176.600 -0.121 0.000 1.054 100 E CA -0.130 56.190 56.400 -0.132 0.000 0.874 100 E CB 0.172 29.830 29.700 -0.069 0.000 1.011 100 E HN 0.021 nan 8.360 nan 0.000 0.474 101 K N 0.240 120.534 120.400 -0.177 0.000 3.125 101 K HA -0.210 4.110 4.320 -0.000 0.000 0.268 101 K C 0.624 177.198 176.600 -0.043 0.000 1.078 101 K CA 0.378 56.596 56.287 -0.115 0.000 0.775 101 K CB -1.087 31.354 32.500 -0.098 0.000 1.253 101 K HN 0.091 nan 8.250 nan 0.000 0.486 102 R N -0.766 119.726 120.500 -0.012 0.000 2.419 102 R HA 0.203 4.543 4.340 -0.000 0.000 0.235 102 R C 0.570 176.896 176.300 0.043 0.000 0.899 102 R CA -0.129 55.979 56.100 0.013 0.000 1.048 102 R CB 0.693 31.002 30.300 0.015 0.000 1.182 102 R HN 0.175 nan 8.270 nan 0.000 0.544 103 R N -0.184 120.368 120.500 0.087 0.000 2.855 103 R HA 0.609 4.949 4.340 -0.000 0.000 0.266 103 R C -1.850 174.543 176.300 0.154 0.000 1.034 103 R CA -0.540 55.628 56.100 0.113 0.000 0.944 103 R CB 2.077 32.477 30.300 0.167 0.000 1.219 103 R HN 0.018 nan 8.270 nan 0.000 0.474 104 A N 1.151 123.999 122.820 0.047 0.000 2.318 104 A HA 0.669 4.989 4.320 -0.000 0.000 0.324 104 A C -1.095 176.346 177.584 -0.239 0.000 1.170 104 A CA -0.403 51.612 52.037 -0.037 0.000 0.810 104 A CB 1.631 20.551 19.000 -0.133 0.000 1.198 104 A HN 0.526 nan 8.150 nan 0.000 0.484 105 S N 0.584 116.075 115.700 -0.349 0.000 2.556 105 S HA 0.486 4.956 4.470 -0.000 0.000 0.280 105 S C -0.473 173.720 174.600 -0.679 0.000 1.141 105 S CA -0.487 57.263 58.200 -0.750 0.000 0.883 105 S CB 0.304 62.950 63.200 -0.923 0.000 1.103 105 S HN 0.512 nan 8.310 nan 0.000 0.453 106 F N 2.279 121.914 119.950 -0.525 0.000 2.456 106 F HA 0.219 4.745 4.527 -0.000 0.000 0.298 106 F C 2.042 177.821 175.800 -0.035 0.000 1.104 106 F CA 1.096 58.891 58.000 -0.341 0.000 1.435 106 F CB -0.296 38.264 39.000 -0.733 0.000 1.078 106 F HN 0.960 nan 8.300 nan 0.000 0.546 107 E N -0.931 119.281 120.200 0.020 0.000 4.179 107 E HA -0.401 3.949 4.350 -0.000 0.000 0.195 107 E C -0.216 176.720 176.600 0.560 0.000 1.268 107 E CA 1.778 58.335 56.400 0.261 0.000 2.263 107 E CB -1.293 28.609 29.700 0.337 0.000 1.863 107 E HN 0.289 nan 8.360 nan 0.000 0.334 108 Y N 0.138 120.634 120.300 0.326 0.000 2.549 108 Y HA 0.570 5.120 4.550 -0.000 0.000 0.339 108 Y C 1.048 176.982 175.900 0.057 0.000 1.053 108 Y CA -0.089 58.027 58.100 0.027 0.000 1.105 108 Y CB 1.756 39.969 38.460 -0.413 0.000 1.258 108 Y HN 0.221 nan 8.280 nan 0.000 0.478 109 G N 2.318 110.768 108.800 -0.584 0.000 2.408 109 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 109 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 109 G C 1.453 176.109 174.900 -0.406 0.000 1.150 109 G CA 0.319 45.175 45.100 -0.406 0.000 0.776 109 G HN 0.635 nan 8.290 nan 0.000 0.542 110 R N -0.815 119.270 120.500 -0.693 0.000 2.341 110 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 110 R C 1.226 177.419 176.300 -0.178 0.000 1.082 110 R CA 0.712 56.573 56.100 -0.399 0.000 1.017 110 R CB -0.090 29.989 30.300 -0.367 0.000 0.860 110 R HN 0.498 nan 8.270 nan 0.000 0.473 111 Y N -1.884 118.325 120.300 -0.153 0.000 2.481 111 Y HA 0.398 4.948 4.550 -0.000 0.000 0.258 111 Y C 1.072 176.955 175.900 -0.028 0.000 1.103 111 Y CA 0.106 57.996 58.100 -0.350 0.000 1.287 111 Y CB 0.865 39.168 38.460 -0.262 0.000 1.108 111 Y HN 0.052 nan 8.280 nan 0.000 0.529 112 G N -0.212 108.624 108.800 0.061 0.000 2.325 112 G HA2 0.278 4.238 3.960 -0.000 0.000 0.297 112 G HA3 0.278 4.238 3.960 -0.000 0.000 0.297 112 G C -2.079 172.383 174.900 -0.730 0.000 1.448 112 G CA -0.931 44.032 45.100 -0.227 0.000 0.838 112 G HN -0.010 nan 8.290 nan 0.000 0.579 113 N N 0.245 118.271 118.700 -1.124 0.000 2.431 113 N HA 0.395 5.135 4.740 -0.000 0.000 0.275 113 N C -2.141 172.924 175.510 -0.741 0.000 1.091 113 N CA -1.352 51.189 53.050 -0.850 0.000 0.922 113 N CB 3.216 41.527 38.487 -0.293 0.000 1.666 113 N HN 0.152 nan 8.380 nan 0.000 0.484 114 P HA -0.092 nan 4.420 nan 0.000 0.218 114 P C 1.116 178.402 177.300 -0.023 0.000 1.148 114 P CA 1.408 64.492 63.100 -0.027 0.000 0.822 114 P CB 0.309 32.085 31.700 0.126 0.000 0.784 115 T N -1.708 112.821 114.554 -0.042 0.000 3.067 115 T HA 0.017 4.367 4.350 -0.000 0.000 0.261 115 T C 1.538 176.225 174.700 -0.021 0.000 1.110 115 T CA 1.364 63.464 62.100 -0.000 0.000 1.113 115 T CB -0.430 68.451 68.868 0.021 0.000 0.917 115 T HN 0.109 nan 8.240 nan 0.000 0.499 116 T N 1.182 115.690 114.554 -0.077 0.000 2.953 116 T HA 0.004 4.354 4.350 -0.000 0.000 0.247 116 T C 2.127 176.791 174.700 -0.060 0.000 1.029 116 T CA 1.162 63.219 62.100 -0.072 0.000 1.144 116 T CB -0.367 68.444 68.868 -0.096 0.000 0.870 116 T HN 0.381 nan 8.240 nan 0.000 0.446 117 V N 1.142 121.017 119.914 -0.065 0.000 2.439 117 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 117 V C 2.308 178.392 176.094 -0.017 0.000 1.074 117 V CA 1.506 63.801 62.300 -0.009 0.000 1.076 117 V CB -1.696 30.169 31.823 0.070 0.000 0.664 117 V HN 0.291 nan 8.190 nan 0.000 0.461 118 V N 0.368 120.270 119.914 -0.020 0.000 2.219 118 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 118 V C 2.577 178.632 176.094 -0.066 0.000 1.053 118 V CA 2.593 64.871 62.300 -0.036 0.000 1.009 118 V CB -0.852 30.958 31.823 -0.021 0.000 0.636 118 V HN 0.616 nan 8.190 nan 0.000 0.445 119 L N -0.043 121.142 121.223 -0.064 0.000 2.129 119 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 119 L C 2.246 179.071 176.870 -0.075 0.000 1.087 119 L CA 1.968 56.761 54.840 -0.078 0.000 0.757 119 L CB -0.761 41.254 42.059 -0.073 0.000 0.896 119 L HN 0.411 nan 8.230 nan 0.000 0.434 120 E N -0.477 119.687 120.200 -0.059 0.000 2.015 120 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 120 E C 2.005 178.565 176.600 -0.067 0.000 0.991 120 E CA 1.596 57.966 56.400 -0.051 0.000 0.802 120 E CB -0.096 29.589 29.700 -0.025 0.000 0.759 120 E HN 0.645 nan 8.360 nan 0.000 0.447 121 E N 0.691 120.843 120.200 -0.079 0.000 2.110 121 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 121 E C 2.058 178.555 176.600 -0.171 0.000 0.988 121 E CA 0.789 57.116 56.400 -0.123 0.000 0.804 121 E CB -0.085 29.527 29.700 -0.146 0.000 0.745 121 E HN 0.104 nan 8.360 nan 0.000 0.458 122 K N 1.299 121.604 120.400 -0.159 0.000 1.978 122 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 122 K C 2.176 178.696 176.600 -0.132 0.000 1.049 122 K CA 1.398 57.589 56.287 -0.161 0.000 0.939 122 K CB -0.167 32.256 32.500 -0.128 0.000 0.721 122 K HN 0.026 nan 8.250 nan 0.000 0.441 123 I N 0.822 121.327 120.570 -0.109 0.000 2.163 123 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 123 I C 2.342 178.409 176.117 -0.084 0.000 1.085 123 I CA 1.203 62.442 61.300 -0.100 0.000 1.347 123 I CB -0.265 37.681 38.000 -0.090 0.000 1.044 123 I HN 0.252 nan 8.210 nan 0.000 0.408 124 S N 0.699 116.353 115.700 -0.077 0.000 2.369 124 S HA -0.310 4.160 4.470 -0.000 0.000 0.225 124 S C 2.259 176.820 174.600 -0.065 0.000 1.043 124 S CA 1.720 59.884 58.200 -0.060 0.000 1.074 124 S CB -0.552 62.611 63.200 -0.062 0.000 0.962 124 S HN 0.591 nan 8.310 nan 0.000 0.433 125 A N 1.339 124.099 122.820 -0.100 0.000 1.892 125 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 125 A C 2.174 179.721 177.584 -0.061 0.000 1.188 125 A CA 1.527 53.510 52.037 -0.090 0.000 0.631 125 A CB -0.904 18.006 19.000 -0.149 0.000 0.822 125 A HN 0.454 nan 8.150 nan 0.000 0.447 126 L N -0.601 120.577 121.223 -0.074 0.000 1.970 126 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 126 L C 2.485 179.326 176.870 -0.048 0.000 1.071 126 L CA 1.733 56.533 54.840 -0.067 0.000 0.751 126 L CB -0.619 41.386 42.059 -0.090 0.000 0.889 126 L HN 0.441 nan 8.230 nan 0.000 0.432 127 E N 0.022 120.197 120.200 -0.042 0.000 2.472 127 E HA -0.071 4.279 4.350 -0.000 0.000 0.200 127 E C 1.205 177.802 176.600 -0.004 0.000 1.046 127 E CA 0.773 57.167 56.400 -0.010 0.000 0.871 127 E CB -0.167 29.542 29.700 0.015 0.000 0.806 127 E HN 0.615 nan 8.360 nan 0.000 0.533 128 G N 1.478 110.269 108.800 -0.016 0.000 2.273 128 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 128 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 128 G C 0.399 175.298 174.900 -0.001 0.000 1.047 128 G CA 0.411 45.506 45.100 -0.009 0.000 0.869 128 G HN 0.508 nan 8.290 nan 0.000 0.502 129 A N -1.124 121.693 122.820 -0.004 0.000 2.240 129 A HA 0.829 5.149 4.320 -0.000 0.000 0.292 129 A C 1.105 178.688 177.584 -0.001 0.000 1.121 129 A CA 0.696 52.734 52.037 0.003 0.000 0.851 129 A CB 0.689 19.692 19.000 0.005 0.000 1.167 129 A HN 0.406 nan 8.150 nan 0.000 0.503 130 E N -1.156 119.046 120.200 0.004 0.000 2.166 130 E HA 0.139 4.489 4.350 -0.000 0.000 0.192 130 E C 0.109 176.708 176.600 -0.001 0.000 0.967 130 E CA 0.834 57.236 56.400 0.003 0.000 0.840 130 E CB 0.270 29.974 29.700 0.008 0.000 0.795 130 E HN 0.597 nan 8.360 nan 0.000 0.470 131 S N -0.801 114.899 115.700 -0.001 0.000 2.542 131 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 131 S C -1.132 173.465 174.600 -0.006 0.000 1.148 131 S CA -0.816 57.382 58.200 -0.003 0.000 0.886 131 S CB 1.856 65.059 63.200 0.005 0.000 1.109 131 S HN -0.012 nan 8.310 nan 0.000 0.458 132 T N 3.478 118.024 114.554 -0.012 0.000 2.908 132 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 132 T C -1.226 173.460 174.700 -0.024 0.000 1.034 132 T CA -0.515 61.575 62.100 -0.017 0.000 1.010 132 T CB 1.452 70.304 68.868 -0.025 0.000 1.068 132 T HN 0.656 nan 8.240 nan 0.000 0.481 133 L N 1.966 123.164 121.223 -0.042 0.000 2.354 133 L HA 0.778 5.118 4.340 -0.000 0.000 0.269 133 L C -1.850 174.962 176.870 -0.098 0.000 1.005 133 L CA -0.770 54.023 54.840 -0.078 0.000 0.819 133 L CB 1.569 43.556 42.059 -0.120 0.000 1.311 133 L HN 0.585 nan 8.230 nan 0.000 0.423 134 L N 4.462 125.613 121.223 -0.121 0.000 2.372 134 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 134 L C -0.378 176.409 176.870 -0.138 0.000 0.988 134 L CA -0.187 54.591 54.840 -0.103 0.000 0.833 134 L CB 1.737 43.760 42.059 -0.061 0.000 1.236 134 L HN 0.680 nan 8.230 nan 0.000 0.410 135 M N 1.225 120.749 119.600 -0.126 0.000 2.310 135 M HA 0.458 4.938 4.480 -0.000 0.000 0.241 135 M C 1.223 177.515 176.300 -0.014 0.000 1.162 135 M CA 0.261 55.511 55.300 -0.082 0.000 0.958 135 M CB 0.838 33.391 32.600 -0.078 0.000 1.348 135 M HN 0.567 nan 8.290 nan 0.000 0.541 136 A N -0.561 122.272 122.820 0.022 0.000 2.072 136 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 136 A C 0.532 178.105 177.584 -0.019 0.000 1.156 136 A CA 1.135 53.177 52.037 0.009 0.000 0.701 136 A CB -0.303 18.712 19.000 0.025 0.000 0.816 136 A HN 0.757 nan 8.150 nan 0.000 0.458 137 S N -4.096 111.588 115.700 -0.026 0.000 2.567 137 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 137 S C 0.964 175.533 174.600 -0.052 0.000 1.152 137 S CA 0.252 58.425 58.200 -0.046 0.000 0.835 137 S CB 0.652 63.828 63.200 -0.039 0.000 1.115 137 S HN 0.856 nan 8.310 nan 0.000 0.459 138 G N 1.886 110.644 108.800 -0.070 0.000 2.586 138 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 138 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 138 G C 1.359 176.225 174.900 -0.056 0.000 1.216 138 G CA 1.601 46.661 45.100 -0.066 0.000 0.786 138 G HN 0.633 nan 8.290 nan 0.000 0.583 139 M N 0.243 119.818 119.600 -0.041 0.000 2.124 139 M HA -0.175 4.305 4.480 -0.000 0.000 0.253 139 M C 2.680 178.927 176.300 -0.089 0.000 1.077 139 M CA 1.156 56.433 55.300 -0.039 0.000 1.085 139 M CB -1.737 30.870 32.600 0.012 0.000 1.320 139 M HN 0.437 nan 8.290 nan 0.000 0.404 140 C N -0.112 119.156 119.300 -0.054 0.000 2.393 140 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 140 C C 2.842 177.785 174.990 -0.078 0.000 1.215 140 C CA 1.494 60.486 59.018 -0.042 0.000 1.743 140 C CB -1.397 26.343 27.740 0.001 0.000 2.044 140 C HN 0.643 nan 8.230 nan 0.000 0.464 141 A N 0.981 123.752 122.820 -0.081 0.000 1.852 141 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 141 A C 2.331 179.830 177.584 -0.141 0.000 1.215 141 A CA 3.462 55.442 52.037 -0.095 0.000 0.641 141 A CB -1.455 17.504 19.000 -0.069 0.000 0.838 141 A HN 0.801 nan 8.150 nan 0.000 0.450 142 S N -0.397 115.201 115.700 -0.170 0.000 2.369 142 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 142 S C 1.946 176.281 174.600 -0.443 0.000 1.043 142 S CA 2.082 60.099 58.200 -0.305 0.000 1.074 142 S CB -1.478 61.534 63.200 -0.314 0.000 0.962 142 S HN 0.656 nan 8.310 nan 0.000 0.433 143 T N 2.726 116.972 114.554 -0.513 0.000 2.536 143 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 143 T C 1.982 176.511 174.700 -0.285 0.000 1.115 143 T CA 1.957 63.655 62.100 -0.671 0.000 1.180 143 T CB -0.932 67.709 68.868 -0.379 0.000 0.864 143 T HN 0.253 nan 8.240 nan 0.000 0.419 144 V N 2.030 121.866 119.914 -0.129 0.000 2.250 144 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 144 V C 2.502 178.564 176.094 -0.052 0.000 1.060 144 V CA 2.329 64.611 62.300 -0.030 0.000 1.030 144 V CB -0.770 31.061 31.823 0.014 0.000 0.643 144 V HN 0.496 nan 8.190 nan 0.000 0.445 145 M N -0.566 118.973 119.600 -0.101 0.000 2.088 145 M HA -0.262 4.218 4.480 -0.000 0.000 0.256 145 M C 2.181 178.426 176.300 -0.091 0.000 1.071 145 M CA 2.279 57.523 55.300 -0.094 0.000 1.097 145 M CB -0.402 32.125 32.600 -0.121 0.000 1.315 145 M HN 0.322 nan 8.290 nan 0.000 0.406 146 L N -0.027 121.107 121.223 -0.149 0.000 1.976 146 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 146 L C 2.464 179.345 176.870 0.018 0.000 1.071 146 L CA 1.203 55.991 54.840 -0.086 0.000 0.746 146 L CB -0.861 41.138 42.059 -0.100 0.000 0.890 146 L HN 0.348 nan 8.230 nan 0.000 0.432 147 L N -0.284 120.983 121.223 0.074 0.000 2.189 147 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 147 L C 2.684 179.584 176.870 0.050 0.000 1.097 147 L CA 1.102 56.001 54.840 0.099 0.000 0.764 147 L CB -0.608 41.533 42.059 0.137 0.000 0.900 147 L HN 0.303 nan 8.230 nan 0.000 0.436 148 A N -0.539 122.296 122.820 0.025 0.000 1.935 148 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 148 A C 2.088 179.679 177.584 0.012 0.000 1.178 148 A CA 0.808 52.855 52.037 0.017 0.000 0.640 148 A CB -0.181 18.823 19.000 0.007 0.000 0.825 148 A HN 0.352 nan 8.150 nan 0.000 0.447 149 L N -0.366 120.861 121.223 0.007 0.000 2.316 149 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 149 L C 0.163 177.044 176.870 0.020 0.000 1.070 149 L CA 0.005 54.852 54.840 0.011 0.000 0.820 149 L CB -0.253 41.811 42.059 0.009 0.000 0.992 149 L HN 0.025 nan 8.230 nan 0.000 0.466 150 V N 1.803 121.730 119.914 0.021 0.000 2.415 150 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 150 V C -1.981 174.133 176.094 0.034 0.000 1.042 150 V CA -1.369 60.949 62.300 0.031 0.000 1.000 150 V CB -0.432 31.410 31.823 0.031 0.000 1.015 150 V HN 0.033 nan 8.190 nan 0.000 0.478 151 P HA 0.319 nan 4.420 nan 0.000 0.274 151 P C -0.140 177.180 177.300 0.033 0.000 1.256 151 P CA -0.373 62.745 63.100 0.031 0.000 0.795 151 P CB 0.535 32.254 31.700 0.030 0.000 1.038 152 A N 0.704 123.540 122.820 0.026 0.000 2.511 152 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 152 A C 1.552 179.154 177.584 0.029 0.000 1.069 152 A CA 0.660 52.711 52.037 0.023 0.000 0.763 152 A CB -1.505 17.505 19.000 0.017 0.000 1.001 152 A HN 0.869 nan 8.150 nan 0.000 0.498 153 G N 1.608 110.427 108.800 0.031 0.000 2.257 153 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.267 153 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.267 153 G C 1.172 176.108 174.900 0.061 0.000 0.984 153 G CA 0.923 46.046 45.100 0.039 0.000 0.626 153 G HN 2.047 nan 8.290 nan 0.000 0.540 154 G N -0.651 108.189 108.800 0.067 0.000 2.744 154 G HA2 0.416 4.376 3.960 -0.000 0.000 0.257 154 G HA3 0.416 4.376 3.960 -0.000 0.000 0.257 154 G C -0.118 174.878 174.900 0.159 0.000 1.244 154 G CA 0.670 45.827 45.100 0.096 0.000 0.916 154 G HN 0.933 nan 8.290 nan 0.000 0.564 155 H N -1.411 117.687 119.070 0.047 0.000 2.679 155 H HA 0.718 5.274 4.556 -0.000 0.000 0.367 155 H C -0.676 174.698 175.328 0.076 0.000 1.162 155 H CA -0.973 55.110 56.048 0.058 0.000 1.181 155 H CB 1.613 31.410 29.762 0.058 0.000 1.693 155 H HN 0.449 nan 8.280 nan 0.000 0.538 156 I N 3.412 123.688 120.570 -0.491 0.000 2.969 156 I HA 0.575 4.745 4.170 -0.000 0.000 0.307 156 I C -1.567 174.346 176.117 -0.339 0.000 1.149 156 I CA -0.983 60.162 61.300 -0.258 0.000 1.008 156 I CB 2.051 39.994 38.000 -0.096 0.000 1.232 156 I HN 0.405 nan 8.210 nan 0.000 0.435 157 V N 3.881 123.777 119.914 -0.031 0.000 2.638 157 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 157 V C -0.115 176.055 176.094 0.127 0.000 1.052 157 V CA -0.271 62.100 62.300 0.120 0.000 0.885 157 V CB 1.726 33.753 31.823 0.340 0.000 0.999 157 V HN 0.915 nan 8.190 nan 0.000 0.424 158 T N -0.054 114.560 114.554 0.100 0.000 2.778 158 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 158 T C -0.098 174.648 174.700 0.076 0.000 1.144 158 T CA -0.181 61.916 62.100 -0.005 0.000 1.010 158 T CB 2.039 70.954 68.868 0.078 0.000 1.325 158 T HN 0.821 nan 8.240 nan 0.000 0.515 159 T N -1.726 112.837 114.554 0.015 0.000 2.912 159 T HA 0.451 4.801 4.350 -0.000 0.000 0.280 159 T C 1.665 176.397 174.700 0.054 0.000 0.989 159 T CA 0.138 62.279 62.100 0.069 0.000 0.995 159 T CB 0.880 69.775 68.868 0.045 0.000 1.077 159 T HN 1.021 nan 8.240 nan 0.000 0.531 160 T N -2.006 112.591 114.554 0.072 0.000 2.857 160 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 160 T C 0.862 175.535 174.700 -0.045 0.000 1.048 160 T CA 1.020 63.147 62.100 0.045 0.000 1.139 160 T CB -0.738 68.219 68.868 0.149 0.000 0.874 160 T HN 0.614 nan 8.240 nan 0.000 0.455 161 D N 0.999 121.414 120.400 0.026 0.000 3.038 161 D HA 0.298 4.938 4.640 -0.000 0.000 0.243 161 D C -0.269 176.046 176.300 0.024 0.000 1.245 161 D CA -0.212 53.809 54.000 0.034 0.000 0.871 161 D CB -0.755 40.107 40.800 0.103 0.000 1.089 161 D HN 0.411 nan 8.370 nan 0.000 0.464 162 C N 0.737 120.035 119.300 -0.002 0.000 2.563 162 C HA 0.151 4.611 4.460 -0.000 0.000 0.358 162 C C 0.208 175.265 174.990 0.112 0.000 1.336 162 C CA -0.684 58.371 59.018 0.061 0.000 2.454 162 C CB -0.012 27.760 27.740 0.053 0.000 2.448 162 C HN 0.440 nan 8.230 nan 0.000 0.670 163 Y N 2.539 122.879 120.300 0.067 0.000 2.359 163 Y HA 0.345 4.895 4.550 -0.000 0.000 0.334 163 Y C 1.272 177.201 175.900 0.047 0.000 1.058 163 Y CA -0.357 57.789 58.100 0.077 0.000 1.244 163 Y CB 0.174 38.691 38.460 0.095 0.000 1.187 163 Y HN 0.759 nan 8.280 nan 0.000 0.510 164 R N 3.885 124.114 120.500 -0.451 0.000 2.344 164 R HA -0.354 3.986 4.340 -0.000 0.000 0.216 164 R C 1.836 177.757 176.300 -0.632 0.000 1.089 164 R CA 2.936 58.707 56.100 -0.548 0.000 0.804 164 R CB -0.585 29.357 30.300 -0.597 0.000 0.929 164 R HN 0.848 nan 8.270 nan 0.000 0.393 165 K N -1.024 118.794 120.400 -0.971 0.000 2.044 165 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 165 K C 2.154 178.601 176.600 -0.255 0.000 1.049 165 K CA 2.370 58.366 56.287 -0.485 0.000 0.927 165 K CB -0.783 31.521 32.500 -0.327 0.000 0.713 165 K HN 0.435 nan 8.250 nan 0.000 0.443 166 T N 0.341 114.742 114.554 -0.256 0.000 2.685 166 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 166 T C 1.825 176.532 174.700 0.011 0.000 1.034 166 T CA 1.897 63.994 62.100 -0.005 0.000 1.149 166 T CB -0.252 68.724 68.868 0.179 0.000 0.860 166 T HN 0.154 nan 8.240 nan 0.000 0.449 167 R N 0.850 121.321 120.500 -0.049 0.000 2.075 167 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 167 R C 2.305 178.617 176.300 0.020 0.000 1.140 167 R CA 1.448 57.540 56.100 -0.013 0.000 0.928 167 R CB -1.005 29.254 30.300 -0.068 0.000 0.834 167 R HN 0.425 nan 8.270 nan 0.000 0.429 168 I N 0.126 120.686 120.570 -0.017 0.000 2.113 168 I HA -0.380 3.790 4.170 -0.000 0.000 0.242 168 I C 2.190 178.336 176.117 0.049 0.000 1.057 168 I CA 2.044 63.345 61.300 0.002 0.000 1.314 168 I CB -0.488 37.494 38.000 -0.030 0.000 1.022 168 I HN 0.206 nan 8.210 nan 0.000 0.408 169 F N 1.593 121.503 119.950 -0.067 0.000 2.065 169 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 169 F C 2.392 178.161 175.800 -0.051 0.000 1.112 169 F CA 1.993 59.960 58.000 -0.056 0.000 1.212 169 F CB -0.237 38.724 39.000 -0.064 0.000 0.975 169 F HN -0.095 nan 8.300 nan 0.000 0.476 170 I N 0.139 120.882 120.570 0.288 0.000 2.286 170 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 170 I C 2.016 178.146 176.117 0.022 0.000 1.115 170 I CA 1.680 63.074 61.300 0.155 0.000 1.392 170 I CB -0.602 37.475 38.000 0.128 0.000 1.065 170 I HN 0.297 nan 8.210 nan 0.000 0.418 171 E N -0.242 119.967 120.200 0.015 0.000 2.442 171 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 171 E C 1.879 178.459 176.600 -0.034 0.000 1.030 171 E CA 1.340 57.741 56.400 0.001 0.000 0.869 171 E CB 0.269 29.983 29.700 0.023 0.000 0.857 171 E HN 0.621 nan 8.360 nan 0.000 0.505 172 T N -2.116 112.389 114.554 -0.082 0.000 3.125 172 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 172 T C 1.783 176.378 174.700 -0.174 0.000 0.981 172 T CA -0.242 61.797 62.100 -0.102 0.000 1.069 172 T CB 0.027 68.846 68.868 -0.081 0.000 1.091 172 T HN -0.132 nan 8.240 nan 0.000 0.460 173 I N 2.305 122.682 120.570 -0.322 0.000 2.185 173 I HA 0.184 4.354 4.170 -0.000 0.000 0.235 173 I C 2.632 178.524 176.117 -0.376 0.000 1.069 173 I CA 0.658 61.695 61.300 -0.439 0.000 1.354 173 I CB -1.642 35.838 38.000 -0.867 0.000 1.093 173 I HN 0.215 nan 8.210 nan 0.000 0.411 174 L N 1.368 122.311 121.223 -0.468 0.000 2.085 174 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 174 L C -0.195 176.608 176.870 -0.111 0.000 1.080 174 L CA 1.965 56.670 54.840 -0.225 0.000 0.776 174 L CB -2.335 39.661 42.059 -0.105 0.000 0.891 174 L HN 0.226 nan 8.230 nan 0.000 0.437 175 P HA -0.207 nan 4.420 nan 0.000 0.217 175 P C 1.202 178.474 177.300 -0.047 0.000 1.148 175 P CA 1.500 64.573 63.100 -0.045 0.000 0.828 175 P CB -0.119 31.558 31.700 -0.038 0.000 0.783 176 K N -0.625 119.730 120.400 -0.075 0.000 2.211 176 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 176 K C 1.845 178.420 176.600 -0.043 0.000 1.047 176 K CA 1.162 57.412 56.287 -0.061 0.000 0.935 176 K CB -0.283 32.168 32.500 -0.082 0.000 0.728 176 K HN 0.270 nan 8.250 nan 0.000 0.452 177 M N -0.521 119.053 119.600 -0.044 0.000 2.453 177 M HA 0.152 4.632 4.480 -0.000 0.000 0.239 177 M C 0.740 177.037 176.300 -0.004 0.000 1.151 177 M CA 0.375 55.663 55.300 -0.021 0.000 0.989 177 M CB 0.711 33.300 32.600 -0.018 0.000 1.548 177 M HN 0.302 nan 8.290 nan 0.000 0.479 178 G N 2.332 111.130 108.800 -0.004 0.000 2.153 178 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 178 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 178 G C 0.060 174.979 174.900 0.031 0.000 0.994 178 G CA -0.101 45.006 45.100 0.012 0.000 0.698 178 G HN 0.540 nan 8.290 nan 0.000 0.521 179 I N 1.995 122.582 120.570 0.028 0.000 2.308 179 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 179 I C 1.100 177.264 176.117 0.078 0.000 1.078 179 I CA 0.108 61.440 61.300 0.054 0.000 1.292 179 I CB 1.073 39.094 38.000 0.035 0.000 1.423 179 I HN 0.202 nan 8.210 nan 0.000 0.493 180 T N 5.225 119.874 114.554 0.158 0.000 2.918 180 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 180 T C -0.335 174.524 174.700 0.265 0.000 1.001 180 T CA -0.423 61.816 62.100 0.233 0.000 1.041 180 T CB 1.335 70.356 68.868 0.255 0.000 1.028 180 T HN 0.680 nan 8.240 nan 0.000 0.511 181 A N 2.191 125.122 122.820 0.185 0.000 2.515 181 A HA 0.714 5.034 4.320 -0.000 0.000 0.296 181 A C -0.328 177.351 177.584 0.158 0.000 1.094 181 A CA -0.787 51.232 52.037 -0.029 0.000 0.718 181 A CB 1.884 20.875 19.000 -0.014 0.000 1.307 181 A HN 0.795 nan 8.150 nan 0.000 0.408 182 T N 1.169 115.759 114.554 0.061 0.000 2.792 182 T HA 0.526 4.875 4.350 -0.000 0.000 0.280 182 T C -0.837 173.945 174.700 0.136 0.000 0.990 182 T CA -0.223 61.987 62.100 0.183 0.000 0.960 182 T CB 1.112 70.147 68.868 0.278 0.000 0.939 182 T HN 0.543 nan 8.240 nan 0.000 0.439 183 V N 6.238 126.235 119.914 0.138 0.000 2.311 183 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 183 V C 0.267 176.446 176.094 0.141 0.000 1.022 183 V CA -0.803 61.577 62.300 0.134 0.000 0.830 183 V CB 0.146 32.047 31.823 0.130 0.000 1.012 183 V HN 0.798 nan 8.190 nan 0.000 0.452 184 I N 0.620 121.282 120.570 0.153 0.000 2.750 184 I HA 0.722 4.892 4.170 -0.000 0.000 0.308 184 I C -0.122 176.078 176.117 0.139 0.000 1.016 184 I CA -0.765 60.620 61.300 0.141 0.000 1.098 184 I CB 1.870 39.955 38.000 0.143 0.000 1.279 184 I HN 0.522 nan 8.210 nan 0.000 0.454 185 D N 4.351 124.821 120.400 0.116 0.000 2.382 185 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 185 D C -1.741 174.627 176.300 0.113 0.000 1.120 185 D CA -1.364 52.700 54.000 0.108 0.000 0.890 185 D CB 1.306 42.157 40.800 0.085 0.000 1.201 185 D HN 0.336 nan 8.370 nan 0.000 0.433 186 P HA -0.257 nan 4.420 nan 0.000 0.217 186 P C 0.692 178.054 177.300 0.104 0.000 1.158 186 P CA 1.990 65.162 63.100 0.120 0.000 0.887 186 P CB 0.021 31.784 31.700 0.105 0.000 0.792 187 A N -0.462 122.411 122.820 0.087 0.000 1.854 187 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 187 A C 1.431 179.051 177.584 0.060 0.000 1.192 187 A CA 1.009 53.091 52.037 0.076 0.000 0.611 187 A CB -1.570 17.477 19.000 0.078 0.000 0.832 187 A HN 0.111 nan 8.150 nan 0.000 0.442 188 D N 0.851 121.286 120.400 0.059 0.000 2.719 188 D HA 0.018 4.658 4.640 -0.000 0.000 0.265 188 D C 1.062 177.379 176.300 0.029 0.000 1.360 188 D CA 0.300 54.327 54.000 0.046 0.000 1.438 188 D CB -0.062 40.770 40.800 0.054 0.000 1.158 188 D HN 0.061 nan 8.370 nan 0.000 0.537 189 V N 3.339 123.261 119.914 0.013 0.000 2.515 189 V HA -0.125 3.994 4.120 -0.000 0.000 0.250 189 V C 2.511 178.593 176.094 -0.020 0.000 1.058 189 V CA 1.813 64.101 62.300 -0.020 0.000 1.064 189 V CB -0.502 31.309 31.823 -0.019 0.000 0.675 189 V HN 0.628 nan 8.190 nan 0.000 0.461 190 G N 0.143 108.943 108.800 -0.000 0.000 2.514 190 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 190 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 190 G C 1.822 176.725 174.900 0.006 0.000 1.198 190 G CA 1.295 46.397 45.100 0.003 0.000 0.780 190 G HN 0.598 nan 8.290 nan 0.000 0.565 191 A N 0.529 123.360 122.820 0.019 0.000 1.903 191 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 191 A C 2.426 180.025 177.584 0.025 0.000 1.191 191 A CA 2.106 54.163 52.037 0.033 0.000 0.638 191 A CB -0.662 18.370 19.000 0.053 0.000 0.823 191 A HN 0.606 nan 8.150 nan 0.000 0.451 192 L N -0.064 121.156 121.223 -0.005 0.000 1.971 192 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 192 L C 2.384 179.227 176.870 -0.045 0.000 1.072 192 L CA 2.966 57.773 54.840 -0.055 0.000 0.758 192 L CB -0.816 41.133 42.059 -0.183 0.000 0.889 192 L HN 0.623 nan 8.230 nan 0.000 0.433 193 E N -0.897 119.274 120.200 -0.048 0.000 2.097 193 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 193 E C 2.172 178.770 176.600 -0.003 0.000 1.000 193 E CA 1.814 58.196 56.400 -0.030 0.000 0.804 193 E CB -0.325 29.360 29.700 -0.025 0.000 0.740 193 E HN 0.493 nan 8.360 nan 0.000 0.454 194 L N 0.842 122.070 121.223 0.007 0.000 1.961 194 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 194 L C 2.380 179.270 176.870 0.033 0.000 1.072 194 L CA 2.496 57.347 54.840 0.020 0.000 0.749 194 L CB -1.052 41.021 42.059 0.024 0.000 0.889 194 L HN 0.169 nan 8.230 nan 0.000 0.432 195 A N -0.283 122.567 122.820 0.051 0.000 1.903 195 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 195 A C 2.236 179.871 177.584 0.084 0.000 1.191 195 A CA 2.148 54.237 52.037 0.086 0.000 0.638 195 A CB -1.185 17.894 19.000 0.132 0.000 0.823 195 A HN 0.514 nan 8.150 nan 0.000 0.451 196 L N 0.343 121.601 121.223 0.058 0.000 2.089 196 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 196 L C 2.109 179.008 176.870 0.048 0.000 1.079 196 L CA 2.060 56.931 54.840 0.051 0.000 0.758 196 L CB -1.450 40.618 42.059 0.015 0.000 0.891 196 L HN 0.517 nan 8.230 nan 0.000 0.433 197 N N -1.426 117.295 118.700 0.035 0.000 2.278 197 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 197 N C 1.649 177.173 175.510 0.025 0.000 1.023 197 N CA 0.522 53.588 53.050 0.026 0.000 0.862 197 N CB 0.087 38.585 38.487 0.018 0.000 1.003 197 N HN 0.473 nan 8.380 nan 0.000 0.431 198 Q N 1.154 120.968 119.800 0.024 0.000 1.927 198 Q HA -0.101 4.239 4.340 -0.000 0.000 0.210 198 Q C 0.432 176.433 176.000 0.000 0.000 1.001 198 Q CA 1.513 57.323 55.803 0.011 0.000 0.862 198 Q CB -0.043 28.702 28.738 0.013 0.000 0.934 198 Q HN 0.199 nan 8.270 nan 0.000 0.420 199 K N 0.374 120.776 120.400 0.002 0.000 2.240 199 K HA 0.210 4.530 4.320 -0.000 0.000 0.237 199 K C -0.249 176.381 176.600 0.050 0.000 1.027 199 K CA -0.548 55.724 56.287 -0.024 0.000 0.937 199 K CB 0.697 33.092 32.500 -0.175 0.000 1.171 199 K HN -0.217 nan 8.250 nan 0.000 0.479 200 K N 2.135 122.571 120.400 0.058 0.000 2.231 200 K HA 0.171 4.491 4.320 -0.000 0.000 0.255 200 K C -1.117 175.574 176.600 0.152 0.000 1.108 200 K CA -0.273 56.066 56.287 0.087 0.000 0.997 200 K CB 0.230 32.765 32.500 0.060 0.000 1.549 200 K HN 0.361 nan 8.250 nan 0.000 0.419 201 V N 4.291 124.311 119.914 0.175 0.000 2.585 201 V HA -0.027 4.093 4.120 -0.000 0.000 0.296 201 V C 1.337 177.511 176.094 0.132 0.000 1.035 201 V CA 0.166 62.579 62.300 0.189 0.000 1.084 201 V CB 0.728 32.656 31.823 0.175 0.000 0.953 201 V HN 0.701 nan 8.190 nan 0.000 0.483 202 N N 2.912 121.682 118.700 0.117 0.000 2.305 202 N HA 0.275 5.015 4.740 -0.000 0.000 0.179 202 N C 0.013 175.580 175.510 0.096 0.000 1.019 202 N CA 0.349 53.453 53.050 0.090 0.000 0.869 202 N CB 0.369 38.900 38.487 0.075 0.000 1.000 202 N HN 0.663 nan 8.380 nan 0.000 0.431 203 L N -1.008 120.279 121.223 0.108 0.000 2.549 203 L HA 0.456 4.796 4.340 -0.000 0.000 0.259 203 L C -1.898 175.093 176.870 0.202 0.000 0.934 203 L CA -0.905 54.022 54.840 0.144 0.000 0.865 203 L CB 1.357 43.476 42.059 0.100 0.000 1.352 203 L HN -0.153 nan 8.230 nan 0.000 0.410 204 F N 5.258 125.269 119.950 0.101 0.000 2.408 204 F HA 0.705 5.232 4.527 -0.000 0.000 0.344 204 F C -1.412 174.491 175.800 0.171 0.000 1.112 204 F CA -0.756 57.306 58.000 0.103 0.000 1.096 204 F CB 1.361 40.403 39.000 0.071 0.000 1.129 204 F HN 0.468 nan 8.300 nan 0.000 0.486 205 F N 5.431 124.944 119.950 -0.728 0.000 2.569 205 F HA 0.637 5.164 4.527 -0.000 0.000 0.312 205 F C -0.908 174.482 175.800 -0.683 0.000 1.109 205 F CA -0.072 57.593 58.000 -0.558 0.000 0.919 205 F CB 1.822 40.668 39.000 -0.257 0.000 1.211 205 F HN 0.676 nan 8.300 nan 0.000 0.446 206 T N 3.666 117.346 114.554 -1.456 0.000 2.733 206 T HA 0.355 4.705 4.350 -0.000 0.000 0.312 206 T C -2.200 172.010 174.700 -0.816 0.000 1.590 206 T CA -0.737 60.751 62.100 -1.019 0.000 1.005 206 T CB 1.452 69.967 68.868 -0.589 0.000 1.528 206 T HN 0.774 nan 8.240 nan 0.000 0.496 207 E N 0.868 120.809 120.200 -0.432 0.000 2.171 207 E HA 0.652 5.002 4.350 -0.000 0.000 0.271 207 E C -1.109 175.440 176.600 -0.084 0.000 0.916 207 E CA -0.979 55.289 56.400 -0.220 0.000 0.774 207 E CB 1.891 31.552 29.700 -0.065 0.000 1.128 207 E HN 0.407 nan 8.360 nan 0.000 0.403 208 S N 3.578 119.250 115.700 -0.046 0.000 2.733 208 S HA 0.430 4.900 4.470 -0.000 0.000 0.294 208 S C -2.655 171.966 174.600 0.035 0.000 1.149 208 S CA -1.470 56.729 58.200 -0.003 0.000 1.034 208 S CB 1.047 64.240 63.200 -0.012 0.000 1.015 208 S HN 0.318 nan 8.310 nan 0.000 0.486 209 P HA 0.226 nan 4.420 nan 0.000 0.272 209 P C 0.055 177.362 177.300 0.011 0.000 1.254 209 P CA -0.160 62.941 63.100 0.002 0.000 0.795 209 P CB 0.415 32.071 31.700 -0.073 0.000 1.022 210 T N -0.531 113.993 114.554 -0.050 0.000 2.910 210 T HA 0.384 4.734 4.350 -0.000 0.000 0.279 210 T C -0.509 174.084 174.700 -0.179 0.000 0.989 210 T CA -0.609 61.475 62.100 -0.027 0.000 0.968 210 T CB 0.076 68.961 68.868 0.028 0.000 1.135 210 T HN 0.442 nan 8.240 nan 0.000 0.562 211 N N 0.211 118.877 118.700 -0.057 0.000 2.295 211 N HA 0.481 5.221 4.740 -0.000 0.000 0.293 211 N C -2.307 173.097 175.510 -0.178 0.000 1.040 211 N CA -1.791 51.189 53.050 -0.117 0.000 0.840 211 N CB 2.262 40.892 38.487 0.239 0.000 1.468 211 N HN 0.216 nan 8.380 nan 0.000 0.478 212 P HA 0.193 nan 4.420 nan 0.000 0.267 212 P C -0.153 176.790 177.300 -0.595 0.000 1.289 212 P CA 0.098 62.876 63.100 -0.536 0.000 0.866 212 P CB 0.057 31.432 31.700 -0.542 0.000 1.309 213 F N 0.412 120.204 119.950 -0.264 0.000 2.804 213 F HA 0.217 4.744 4.527 -0.000 0.000 0.303 213 F C 1.253 177.027 175.800 -0.043 0.000 1.154 213 F CA -0.210 57.623 58.000 -0.277 0.000 1.401 213 F CB -1.160 37.636 39.000 -0.340 0.000 1.106 213 F HN -0.298 nan 8.300 nan 0.000 0.568 214 L N -0.757 120.434 121.223 -0.053 0.000 3.858 214 L HA -0.330 4.010 4.340 -0.000 0.000 0.425 214 L C 0.736 177.681 176.870 0.124 0.000 1.177 214 L CA 0.220 55.008 54.840 -0.086 0.000 0.943 214 L CB -1.782 40.220 42.059 -0.096 0.000 1.861 214 L HN 0.115 nan 8.230 nan 0.000 0.985 215 R N -0.263 120.359 120.500 0.203 0.000 2.811 215 R HA 0.346 4.686 4.340 -0.000 0.000 0.265 215 R C 0.117 176.495 176.300 0.130 0.000 1.026 215 R CA 0.191 56.446 56.100 0.258 0.000 1.142 215 R CB 0.465 30.872 30.300 0.180 0.000 1.027 215 R HN 0.284 nan 8.270 nan 0.000 0.465 216 C N 0.676 120.056 119.300 0.134 0.000 2.614 216 C HA 0.565 5.025 4.460 -0.000 0.000 0.320 216 C C 0.015 175.034 174.990 0.048 0.000 1.200 216 C CA -0.814 58.233 59.018 0.049 0.000 1.700 216 C CB 2.028 29.767 27.740 -0.003 0.000 2.275 216 C HN 0.467 nan 8.230 nan 0.000 0.492 217 V N 1.704 121.638 119.914 0.033 0.000 2.459 217 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 217 V C -0.093 176.009 176.094 0.013 0.000 1.029 217 V CA -0.020 62.309 62.300 0.047 0.000 0.874 217 V CB 1.684 33.566 31.823 0.097 0.000 0.985 217 V HN 0.920 nan 8.190 nan 0.000 0.438 218 D N 4.521 124.919 120.400 -0.004 0.000 2.482 218 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 218 D C 1.221 177.511 176.300 -0.017 0.000 1.242 218 D CA 0.345 54.329 54.000 -0.027 0.000 1.097 218 D CB 0.208 40.988 40.800 -0.032 0.000 1.109 218 D HN 0.493 nan 8.370 nan 0.000 0.510 219 I N 1.765 122.331 120.570 -0.008 0.000 2.091 219 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 219 I C 2.408 178.505 176.117 -0.033 0.000 1.046 219 I CA 1.304 62.602 61.300 -0.003 0.000 1.306 219 I CB -0.174 37.823 38.000 -0.003 0.000 1.018 219 I HN 0.437 nan 8.210 nan 0.000 0.404 220 E N 0.529 120.706 120.200 -0.039 0.000 2.086 220 E HA -0.309 4.041 4.350 -0.000 0.000 0.200 220 E C 2.176 178.735 176.600 -0.069 0.000 1.012 220 E CA 1.921 58.289 56.400 -0.052 0.000 0.812 220 E CB -0.143 29.534 29.700 -0.037 0.000 0.743 220 E HN 0.295 nan 8.360 nan 0.000 0.453 221 L N 0.531 121.720 121.223 -0.056 0.000 1.955 221 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 221 L C 2.433 179.245 176.870 -0.097 0.000 1.072 221 L CA 1.598 56.401 54.840 -0.063 0.000 0.755 221 L CB -0.938 41.093 42.059 -0.046 0.000 0.888 221 L HN 0.034 nan 8.230 nan 0.000 0.432 222 V N -0.681 119.167 119.914 -0.109 0.000 2.231 222 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 222 V C 2.643 178.627 176.094 -0.183 0.000 1.058 222 V CA 2.105 64.297 62.300 -0.180 0.000 1.022 222 V CB -1.231 30.489 31.823 -0.172 0.000 0.640 222 V HN 0.551 nan 8.190 nan 0.000 0.445 223 S N -1.085 114.512 115.700 -0.172 0.000 2.380 223 S HA -0.334 4.136 4.470 -0.000 0.000 0.229 223 S C 2.037 176.368 174.600 -0.448 0.000 1.043 223 S CA 2.268 60.256 58.200 -0.353 0.000 1.038 223 S CB -0.352 62.646 63.200 -0.338 0.000 0.872 223 S HN 0.575 nan 8.310 nan 0.000 0.456 224 K N 0.537 120.793 120.400 -0.240 0.000 1.985 224 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 224 K C 2.088 178.644 176.600 -0.073 0.000 1.047 224 K CA 1.299 57.505 56.287 -0.135 0.000 0.932 224 K CB -0.332 32.120 32.500 -0.079 0.000 0.716 224 K HN 0.255 nan 8.250 nan 0.000 0.439 225 L N 0.578 121.752 121.223 -0.082 0.000 1.971 225 L HA -0.353 3.987 4.340 -0.000 0.000 0.215 225 L C 2.749 179.603 176.870 -0.026 0.000 1.072 225 L CA 1.510 56.315 54.840 -0.058 0.000 0.758 225 L CB -0.736 41.267 42.059 -0.094 0.000 0.889 225 L HN 0.438 nan 8.230 nan 0.000 0.433 226 C N -0.949 118.324 119.300 -0.044 0.000 2.388 226 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 226 C C 2.601 177.691 174.990 0.167 0.000 1.210 226 C CA 0.877 59.923 59.018 0.048 0.000 1.743 226 C CB -1.468 26.319 27.740 0.078 0.000 2.047 226 C HN 0.506 nan 8.230 nan 0.000 0.458 227 H N -0.271 118.807 119.070 0.012 0.000 2.460 227 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 227 H C 2.249 177.585 175.328 0.014 0.000 1.103 227 H CA 1.279 57.339 56.048 0.020 0.000 1.292 227 H CB -0.117 29.656 29.762 0.018 0.000 1.376 227 H HN 0.640 nan 8.280 nan 0.000 0.531 228 E N 0.664 120.943 120.200 0.131 0.000 2.150 228 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 228 E C 1.227 177.860 176.600 0.055 0.000 0.985 228 E CA 0.680 57.122 56.400 0.071 0.000 0.814 228 E CB 0.343 30.067 29.700 0.040 0.000 0.752 228 E HN 0.266 nan 8.360 nan 0.000 0.466 229 K N -1.013 119.423 120.400 0.060 0.000 2.397 229 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 229 K C 0.815 177.447 176.600 0.053 0.000 1.022 229 K CA 0.640 56.957 56.287 0.050 0.000 1.141 229 K CB 1.371 33.899 32.500 0.048 0.000 0.857 229 K HN 0.241 nan 8.250 nan 0.000 0.514 230 G N 1.404 110.236 108.800 0.053 0.000 2.179 230 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 230 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 230 G C 0.371 175.298 174.900 0.046 0.000 0.977 230 G CA 0.312 45.431 45.100 0.031 0.000 0.641 230 G HN 0.522 nan 8.290 nan 0.000 0.533 231 A N -0.199 122.675 122.820 0.090 0.000 2.371 231 A HA 0.749 5.069 4.320 -0.000 0.000 0.257 231 A C 0.490 178.168 177.584 0.157 0.000 1.089 231 A CA -0.015 52.095 52.037 0.122 0.000 0.794 231 A CB 0.511 19.598 19.000 0.145 0.000 1.029 231 A HN 0.817 nan 8.150 nan 0.000 0.488 232 L N 1.549 122.862 121.223 0.150 0.000 2.379 232 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 232 L C -0.559 176.462 176.870 0.251 0.000 1.084 232 L CA -0.622 54.315 54.840 0.162 0.000 0.802 232 L CB 1.757 43.876 42.059 0.099 0.000 1.175 232 L HN 0.441 nan 8.230 nan 0.000 0.448 233 V N 1.177 121.260 119.914 0.283 0.000 2.448 233 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 233 V C -0.604 175.601 176.094 0.186 0.000 1.025 233 V CA -0.629 61.840 62.300 0.283 0.000 0.859 233 V CB 1.584 33.573 31.823 0.276 0.000 0.988 233 V HN 0.841 nan 8.190 nan 0.000 0.431 234 C N 7.449 126.833 119.300 0.140 0.000 2.364 234 C HA 0.711 5.171 4.460 -0.000 0.000 0.324 234 C C -0.679 174.269 174.990 -0.069 0.000 1.234 234 C CA -0.416 58.672 59.018 0.117 0.000 1.417 234 C CB -0.112 27.799 27.740 0.284 0.000 2.101 234 C HN 0.750 nan 8.230 nan 0.000 0.466 235 I N 5.074 125.591 120.570 -0.088 0.000 2.441 235 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 235 I C 0.005 175.988 176.117 -0.223 0.000 0.994 235 I CA 0.068 61.242 61.300 -0.211 0.000 1.144 235 I CB 1.636 39.569 38.000 -0.111 0.000 1.314 235 I HN 0.656 nan 8.210 nan 0.000 0.445 236 D N 5.015 125.226 120.400 -0.316 0.000 2.564 236 D HA 0.235 4.875 4.640 -0.000 0.000 0.226 236 D C 1.061 177.234 176.300 -0.211 0.000 1.149 236 D CA -0.255 53.605 54.000 -0.233 0.000 0.994 236 D CB 0.566 41.259 40.800 -0.178 0.000 1.029 236 D HN 0.748 nan 8.370 nan 0.000 0.517 237 G N 2.049 110.640 108.800 -0.348 0.000 3.340 237 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.240 237 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.240 237 G C 1.353 176.191 174.900 -0.103 0.000 1.327 237 G CA -0.015 44.959 45.100 -0.210 0.000 1.170 237 G HN 0.374 nan 8.290 nan 0.000 0.520 238 T N 0.979 115.492 114.554 -0.069 0.000 2.597 238 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 238 T C 1.906 176.826 174.700 0.366 0.000 1.053 238 T CA 1.356 63.544 62.100 0.147 0.000 1.165 238 T CB -0.316 68.542 68.868 -0.015 0.000 0.863 238 T HN 0.322 nan 8.240 nan 0.000 0.427 239 F N 1.416 121.586 119.950 0.368 0.000 2.161 239 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 239 F C 2.552 178.526 175.800 0.289 0.000 1.089 239 F CA 0.838 59.121 58.000 0.472 0.000 1.282 239 F CB -0.876 38.252 39.000 0.213 0.000 1.010 239 F HN 0.147 nan 8.300 nan 0.000 0.485 240 A N -1.108 121.911 122.820 0.332 0.000 1.845 240 A HA -0.005 4.314 4.320 -0.000 0.000 0.215 240 A C 0.895 178.505 177.584 0.043 0.000 1.195 240 A CA 1.769 53.888 52.037 0.137 0.000 0.616 240 A CB -0.867 18.196 19.000 0.105 0.000 0.832 240 A HN 0.305 nan 8.150 nan 0.000 0.443 241 T N -1.630 113.028 114.554 0.173 0.000 0.542 241 T HA -0.056 4.294 4.350 -0.000 0.000 0.774 241 T C -2.327 172.392 174.700 0.033 0.000 0.992 241 T CA 0.095 62.228 62.100 0.055 0.000 4.076 241 T CB -0.499 68.266 68.868 -0.172 0.000 2.302 241 T HN 0.266 nan 8.240 nan 0.000 0.398 242 P HA -0.036 nan 4.420 nan 0.000 0.224 242 P C 1.470 178.742 177.300 -0.048 0.000 1.142 242 P CA 0.948 64.017 63.100 -0.050 0.000 0.778 242 P CB 0.071 31.686 31.700 -0.142 0.000 0.764 243 L N -0.882 120.302 121.223 -0.065 0.000 2.127 243 L HA 0.035 4.375 4.340 -0.000 0.000 0.203 243 L C 1.859 178.684 176.870 -0.075 0.000 1.080 243 L CA 1.029 55.831 54.840 -0.064 0.000 0.768 243 L CB -0.710 41.312 42.059 -0.062 0.000 0.924 243 L HN -0.062 nan 8.230 nan 0.000 0.444 244 N N 0.368 119.013 118.700 -0.092 0.000 2.461 244 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 244 N C -0.082 175.363 175.510 -0.108 0.000 1.134 244 N CA 0.219 53.191 53.050 -0.129 0.000 0.878 244 N CB 0.361 38.750 38.487 -0.162 0.000 0.972 244 N HN 0.518 nan 8.380 nan 0.000 0.456 245 Q N -1.489 118.278 119.800 -0.055 0.000 2.736 245 Q HA 0.175 4.514 4.340 -0.000 0.000 0.273 245 Q C -1.861 174.139 176.000 -0.000 0.000 0.948 245 Q CA -0.861 54.921 55.803 -0.035 0.000 0.854 245 Q CB 0.776 29.495 28.738 -0.032 0.000 1.569 245 Q HN -0.210 nan 8.270 nan 0.000 0.405 246 K N 1.590 121.989 120.400 -0.002 0.000 2.606 246 K HA 0.417 4.737 4.320 -0.000 0.000 0.196 246 K C 0.483 177.093 176.600 0.017 0.000 1.048 246 K CA 0.236 56.531 56.287 0.013 0.000 1.017 246 K CB 1.424 33.925 32.500 0.001 0.000 1.413 246 K HN 0.731 nan 8.250 nan 0.000 0.568 247 A N 2.104 124.940 122.820 0.027 0.000 1.940 247 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 247 A C 1.982 179.581 177.584 0.025 0.000 1.190 247 A CA 1.515 53.563 52.037 0.019 0.000 0.647 247 A CB -0.455 18.554 19.000 0.014 0.000 0.821 247 A HN 0.601 nan 8.150 nan 0.000 0.457 248 L N -1.332 119.912 121.223 0.035 0.000 2.046 248 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 248 L C 3.081 179.969 176.870 0.030 0.000 1.077 248 L CA 1.159 56.022 54.840 0.038 0.000 0.747 248 L CB -0.468 41.614 42.059 0.039 0.000 0.896 248 L HN 0.492 nan 8.230 nan 0.000 0.432 249 A N -0.398 122.433 122.820 0.019 0.000 1.968 249 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 249 A C 2.087 179.675 177.584 0.006 0.000 1.169 249 A CA 0.899 52.943 52.037 0.011 0.000 0.638 249 A CB -0.483 18.519 19.000 0.003 0.000 0.812 249 A HN 0.383 nan 8.150 nan 0.000 0.446 250 L N -1.531 119.693 121.223 0.002 0.000 2.549 250 L HA 0.036 4.376 4.340 -0.000 0.000 0.229 250 L C 1.819 178.679 176.870 -0.018 0.000 1.158 250 L CA 0.913 55.747 54.840 -0.010 0.000 0.842 250 L CB -0.389 41.662 42.059 -0.013 0.000 0.952 250 L HN 0.641 nan 8.230 nan 0.000 0.452 251 G N -0.975 107.824 108.800 -0.001 0.000 2.284 251 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 251 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 251 G C 0.488 175.402 174.900 0.023 0.000 0.998 251 G CA -0.155 44.942 45.100 -0.005 0.000 0.651 251 G HN 0.440 nan 8.290 nan 0.000 0.489 252 A N 0.540 123.378 122.820 0.030 0.000 2.547 252 A HA 0.451 4.771 4.320 -0.000 0.000 0.233 252 A C 1.223 178.889 177.584 0.138 0.000 1.067 252 A CA 1.241 53.324 52.037 0.078 0.000 0.763 252 A CB 0.224 19.258 19.000 0.056 0.000 1.007 252 A HN 0.213 nan 8.150 nan 0.000 0.506 253 D N -0.052 120.458 120.400 0.183 0.000 2.162 253 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 253 D C 0.085 176.441 176.300 0.093 0.000 0.964 253 D CA 1.292 55.381 54.000 0.148 0.000 0.847 253 D CB 0.064 40.954 40.800 0.150 0.000 0.988 253 D HN 0.468 nan 8.370 nan 0.000 0.480 254 L N 0.368 121.645 121.223 0.090 0.000 2.455 254 L HA 0.418 4.758 4.340 -0.000 0.000 0.264 254 L C -0.913 175.992 176.870 0.057 0.000 0.968 254 L CA -0.838 54.043 54.840 0.068 0.000 0.827 254 L CB 3.360 45.460 42.059 0.068 0.000 1.317 254 L HN -0.316 nan 8.230 nan 0.000 0.407 255 V N 4.779 124.721 119.914 0.048 0.000 2.487 255 V HA 0.736 4.856 4.120 -0.000 0.000 0.298 255 V C -1.048 175.061 176.094 0.025 0.000 1.028 255 V CA -0.427 61.883 62.300 0.016 0.000 0.860 255 V CB 1.889 33.743 31.823 0.052 0.000 0.991 255 V HN 0.626 nan 8.190 nan 0.000 0.427 256 L N 4.927 126.113 121.223 -0.063 0.000 2.323 256 L HA 0.834 5.174 4.340 -0.000 0.000 0.265 256 L C -0.598 176.141 176.870 -0.218 0.000 1.012 256 L CA -0.141 54.686 54.840 -0.022 0.000 0.820 256 L CB 2.297 44.374 42.059 0.030 0.000 1.334 256 L HN 0.713 nan 8.230 nan 0.000 0.427 257 H N 0.128 119.199 119.070 0.003 0.000 2.946 257 H HA 0.428 4.984 4.556 -0.000 0.000 0.365 257 H C -1.131 174.169 175.328 -0.047 0.000 1.197 257 H CA -0.733 55.310 56.048 -0.008 0.000 1.131 257 H CB 2.304 32.067 29.762 0.001 0.000 1.849 257 H HN 0.727 nan 8.280 nan 0.000 0.555 258 S N 0.827 116.556 115.700 0.048 0.000 2.457 258 S HA 0.334 4.804 4.470 -0.000 0.000 0.216 258 S C 1.171 175.713 174.600 -0.097 0.000 1.392 258 S CA -0.097 58.056 58.200 -0.077 0.000 1.102 258 S CB -0.205 62.880 63.200 -0.192 0.000 1.114 258 S HN 0.714 nan 8.310 nan 0.000 0.484 259 A N 3.421 126.210 122.820 -0.052 0.000 2.159 259 A HA -0.105 4.215 4.320 -0.000 0.000 0.222 259 A C 2.084 179.594 177.584 -0.123 0.000 1.163 259 A CA 2.367 54.364 52.037 -0.067 0.000 0.664 259 A CB -1.342 17.623 19.000 -0.057 0.000 0.803 259 A HN 0.774 nan 8.150 nan 0.000 0.470 260 T N 0.009 114.458 114.554 -0.175 0.000 2.778 260 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 260 T C 1.740 176.244 174.700 -0.328 0.000 1.050 260 T CA 1.604 63.568 62.100 -0.227 0.000 1.137 260 T CB -0.088 68.624 68.868 -0.260 0.000 0.860 260 T HN 0.544 nan 8.240 nan 0.000 0.468 261 K N 0.689 120.821 120.400 -0.447 0.000 2.143 261 K HA 0.216 4.536 4.320 -0.000 0.000 0.209 261 K C 1.884 178.205 176.600 -0.465 0.000 1.042 261 K CA 0.668 56.535 56.287 -0.700 0.000 1.000 261 K CB -1.073 30.734 32.500 -1.155 0.000 1.134 261 K HN 0.246 nan 8.250 nan 0.000 0.456 262 F N 1.924 121.790 119.950 -0.140 0.000 2.074 262 F HA 0.027 4.554 4.527 -0.000 0.000 0.293 262 F C 2.580 178.355 175.800 -0.042 0.000 1.116 262 F CA 0.735 58.710 58.000 -0.043 0.000 1.212 262 F CB -1.154 37.859 39.000 0.022 0.000 0.998 262 F HN -0.030 nan 8.300 nan 0.000 0.471 263 L N -0.122 121.182 121.223 0.135 0.000 2.010 263 L HA -0.278 4.062 4.340 -0.000 0.000 0.219 263 L C 2.662 179.554 176.870 0.036 0.000 1.077 263 L CA 1.823 56.688 54.840 0.041 0.000 0.773 263 L CB -1.528 40.516 42.059 -0.025 0.000 0.892 263 L HN 0.348 nan 8.230 nan 0.000 0.436 264 G N -1.668 107.139 108.800 0.011 0.000 2.408 264 G HA2 0.037 3.997 3.960 -0.000 0.000 0.215 264 G HA3 0.037 3.997 3.960 -0.000 0.000 0.215 264 G C 1.291 176.278 174.900 0.144 0.000 1.156 264 G CA 0.560 45.682 45.100 0.038 0.000 0.793 264 G HN 0.589 nan 8.290 nan 0.000 0.535 265 G N -0.385 108.443 108.800 0.047 0.000 2.380 265 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.298 265 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.298 265 G C 0.577 175.398 174.900 -0.133 0.000 0.989 265 G CA 1.366 46.461 45.100 -0.009 0.000 0.836 265 G HN 0.681 nan 8.290 nan 0.000 0.511 266 H N -1.156 117.884 119.070 -0.050 0.000 3.233 266 H HA 0.232 4.788 4.556 -0.000 0.000 0.263 266 H C 1.247 176.532 175.328 -0.072 0.000 1.168 266 H CA -0.120 55.904 56.048 -0.041 0.000 1.159 266 H CB 0.477 30.223 29.762 -0.028 0.000 1.593 266 H HN 0.300 nan 8.280 nan 0.000 0.580 267 N N 1.965 120.648 118.700 -0.027 0.000 2.735 267 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 267 N C -0.769 174.698 175.510 -0.072 0.000 1.083 267 N CA 1.471 54.465 53.050 -0.092 0.000 0.703 267 N CB -1.054 37.361 38.487 -0.121 0.000 1.005 267 N HN 0.725 nan 8.380 nan 0.000 0.550 268 D N -1.985 118.390 120.400 -0.042 0.000 2.636 268 D HA 0.371 5.011 4.640 -0.000 0.000 0.270 268 D C 0.016 176.286 176.300 -0.050 0.000 1.430 268 D CA -0.384 53.590 54.000 -0.045 0.000 0.796 268 D CB 0.096 40.884 40.800 -0.021 0.000 1.117 268 D HN 0.092 nan 8.370 nan 0.000 0.480 269 V N -0.184 119.691 119.914 -0.065 0.000 3.106 269 V HA 0.388 4.508 4.120 -0.000 0.000 0.280 269 V C -2.066 173.977 176.094 -0.085 0.000 1.525 269 V CA -0.828 61.433 62.300 -0.064 0.000 0.999 269 V CB 1.924 33.718 31.823 -0.050 0.000 1.186 269 V HN 0.161 nan 8.190 nan 0.000 0.448 270 L N 4.883 126.059 121.223 -0.079 0.000 2.334 270 L HA 1.050 5.390 4.340 -0.000 0.000 0.273 270 L C -0.052 176.774 176.870 -0.072 0.000 1.013 270 L CA -0.455 54.331 54.840 -0.090 0.000 0.816 270 L CB 1.722 43.732 42.059 -0.081 0.000 1.278 270 L HN 1.039 nan 8.230 nan 0.000 0.431 271 A N 1.052 123.824 122.820 -0.079 0.000 2.573 271 A HA 0.667 4.987 4.320 -0.000 0.000 0.299 271 A C -0.593 176.954 177.584 -0.062 0.000 1.060 271 A CA -0.152 51.848 52.037 -0.061 0.000 0.736 271 A CB 1.290 20.255 19.000 -0.057 0.000 1.280 271 A HN 0.798 nan 8.150 nan 0.000 0.401 272 G N -0.721 108.048 108.800 -0.053 0.000 2.462 272 G HA2 0.688 4.648 3.960 -0.000 0.000 0.319 272 G HA3 0.688 4.648 3.960 -0.000 0.000 0.319 272 G C -0.270 174.604 174.900 -0.042 0.000 1.171 272 G CA -0.055 45.016 45.100 -0.049 0.000 0.920 272 G HN 2.327 nan 8.290 nan 0.000 0.499 273 C N 0.811 120.100 119.300 -0.018 0.000 2.931 273 C HA 0.738 5.198 4.460 -0.000 0.000 0.370 273 C C -1.192 173.814 174.990 0.026 0.000 1.071 273 C CA -0.947 58.069 59.018 -0.004 0.000 1.266 273 C CB -0.248 27.503 27.740 0.018 0.000 1.691 273 C HN 0.665 nan 8.230 nan 0.000 0.511 274 I N 5.016 125.587 120.570 0.001 0.000 2.569 274 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 274 I C -0.102 176.025 176.117 0.017 0.000 1.088 274 I CA -0.005 61.305 61.300 0.016 0.000 1.047 274 I CB 2.469 40.460 38.000 -0.016 0.000 1.237 274 I HN 0.797 nan 8.210 nan 0.000 0.421 275 S N 3.131 118.857 115.700 0.043 0.000 2.568 275 S HA 1.005 5.475 4.470 -0.000 0.000 0.293 275 S C -0.088 174.532 174.600 0.033 0.000 1.089 275 S CA -0.757 57.462 58.200 0.031 0.000 0.945 275 S CB 2.518 65.741 63.200 0.038 0.000 1.077 275 S HN 1.062 nan 8.310 nan 0.000 0.485 276 G N 0.793 109.606 108.800 0.023 0.000 2.336 276 G HA2 0.440 4.399 3.960 -0.000 0.000 0.286 276 G HA3 0.440 4.399 3.960 -0.000 0.000 0.286 276 G C -3.581 171.330 174.900 0.018 0.000 1.269 276 G CA -0.749 44.367 45.100 0.027 0.000 0.873 276 G HN 0.530 nan 8.290 nan 0.000 0.494 277 P HA 0.234 nan 4.420 nan 0.000 0.271 277 P C 1.173 178.478 177.300 0.008 0.000 1.218 277 P CA -0.395 62.713 63.100 0.014 0.000 0.780 277 P CB 1.593 33.301 31.700 0.014 0.000 0.901 278 L N 2.503 123.729 121.223 0.006 0.000 1.955 278 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 278 L C 2.649 179.520 176.870 0.001 0.000 1.072 278 L CA 1.902 56.744 54.840 0.004 0.000 0.755 278 L CB -0.525 41.537 42.059 0.005 0.000 0.888 278 L HN 0.463 nan 8.230 nan 0.000 0.432 279 K N -0.318 120.082 120.400 -0.000 0.000 2.189 279 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 279 K C 1.896 178.494 176.600 -0.004 0.000 1.046 279 K CA 1.749 58.034 56.287 -0.003 0.000 0.928 279 K CB -0.126 32.371 32.500 -0.005 0.000 0.720 279 K HN 0.382 nan 8.250 nan 0.000 0.458 280 L N -0.679 120.543 121.223 -0.002 0.000 2.115 280 L HA -0.098 4.242 4.340 -0.000 0.000 0.200 280 L C 2.373 179.240 176.870 -0.005 0.000 1.094 280 L CA 0.524 55.363 54.840 -0.001 0.000 0.769 280 L CB -0.573 41.490 42.059 0.006 0.000 0.931 280 L HN -0.003 nan 8.230 nan 0.000 0.455 281 V N 0.121 120.032 119.914 -0.004 0.000 2.439 281 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 281 V C 2.770 178.851 176.094 -0.023 0.000 1.074 281 V CA 2.510 64.803 62.300 -0.013 0.000 1.076 281 V CB -0.250 31.568 31.823 -0.009 0.000 0.664 281 V HN 0.726 nan 8.190 nan 0.000 0.461 282 S N -1.075 114.614 115.700 -0.018 0.000 2.356 282 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 282 S C 1.929 176.504 174.600 -0.041 0.000 1.032 282 S CA 1.483 59.667 58.200 -0.027 0.000 1.005 282 S CB -0.699 62.492 63.200 -0.014 0.000 0.867 282 S HN 0.726 nan 8.310 nan 0.000 0.449 283 E N 1.127 121.312 120.200 -0.026 0.000 2.219 283 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 283 E C 2.009 178.593 176.600 -0.027 0.000 0.998 283 E CA 1.419 57.805 56.400 -0.023 0.000 0.818 283 E CB -0.321 29.372 29.700 -0.012 0.000 0.741 283 E HN 0.720 nan 8.360 nan 0.000 0.477 284 I N -0.131 120.421 120.570 -0.030 0.000 2.296 284 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 284 I C 2.665 178.762 176.117 -0.032 0.000 1.087 284 I CA 0.571 61.857 61.300 -0.024 0.000 1.393 284 I CB -0.354 37.626 38.000 -0.032 0.000 1.093 284 I HN -0.035 nan 8.210 nan 0.000 0.421 285 R N 1.773 122.227 120.500 -0.076 0.000 2.133 285 R HA -0.237 4.103 4.340 -0.000 0.000 0.247 285 R C 2.047 178.143 176.300 -0.341 0.000 1.151 285 R CA 2.061 58.067 56.100 -0.156 0.000 0.971 285 R CB -0.303 29.898 30.300 -0.165 0.000 0.866 285 R HN 0.325 nan 8.270 nan 0.000 0.447 286 N N 0.264 118.829 118.700 -0.225 0.000 2.039 286 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 286 N C 1.528 177.004 175.510 -0.057 0.000 1.044 286 N CA 1.508 54.454 53.050 -0.173 0.000 0.847 286 N CB -0.517 37.928 38.487 -0.071 0.000 1.030 286 N HN 0.231 nan 8.380 nan 0.000 0.422 287 L N 0.657 121.878 121.223 -0.004 0.000 2.131 287 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 287 L C 2.116 179.042 176.870 0.093 0.000 1.092 287 L CA 1.830 56.699 54.840 0.047 0.000 0.759 287 L CB -1.089 40.997 42.059 0.045 0.000 0.903 287 L HN 0.315 nan 8.230 nan 0.000 0.435 288 H N -0.956 118.109 119.070 -0.008 0.000 2.387 288 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 288 H C 1.923 177.369 175.328 0.197 0.000 1.090 288 H CA 2.262 58.342 56.048 0.053 0.000 1.332 288 H CB -0.402 29.368 29.762 0.013 0.000 1.386 288 H HN 0.644 nan 8.280 nan 0.000 0.516 289 H N -1.291 117.788 119.070 0.015 0.000 2.560 289 H HA -0.001 4.555 4.556 -0.000 0.000 0.283 289 H C 1.468 176.869 175.328 0.123 0.000 1.028 289 H CA 0.640 56.740 56.048 0.086 0.000 1.221 289 H CB 0.382 30.230 29.762 0.143 0.000 1.363 289 H HN 0.390 nan 8.280 nan 0.000 0.594 290 I N -0.478 120.190 120.570 0.163 0.000 3.136 290 I HA -0.127 4.043 4.170 -0.000 0.000 0.262 290 I C 1.722 177.882 176.117 0.073 0.000 1.132 290 I CA 0.224 61.600 61.300 0.127 0.000 1.450 290 I CB 0.247 38.307 38.000 0.100 0.000 1.315 290 I HN 0.129 nan 8.210 nan 0.000 0.460 291 L N 1.159 122.414 121.223 0.054 0.000 2.349 291 L HA -0.051 4.289 4.340 -0.000 0.000 0.220 291 L C 1.127 178.009 176.870 0.019 0.000 1.130 291 L CA 0.864 55.734 54.840 0.049 0.000 0.791 291 L CB -1.359 40.746 42.059 0.078 0.000 0.918 291 L HN 0.554 nan 8.230 nan 0.000 0.444 292 G N 0.786 109.560 108.800 -0.044 0.000 2.370 292 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.293 292 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.293 292 G C 0.548 175.426 174.900 -0.037 0.000 0.992 292 G CA 0.217 45.273 45.100 -0.075 0.000 1.247 292 G HN 0.554 nan 8.290 nan 0.000 0.505 293 G N -0.443 108.353 108.800 -0.007 0.000 3.959 293 G HA2 0.690 4.650 3.960 -0.000 0.000 0.298 293 G HA3 0.690 4.650 3.960 -0.000 0.000 0.298 293 G C 0.810 175.850 174.900 0.232 0.000 1.211 293 G CA 0.849 46.029 45.100 0.134 0.000 1.001 293 G HN 1.666 nan 8.290 nan 0.000 0.561 294 A N 0.193 123.085 122.820 0.120 0.000 2.561 294 A HA 0.384 4.704 4.320 -0.000 0.000 0.234 294 A C 0.056 177.685 177.584 0.075 0.000 1.055 294 A CA 0.030 52.150 52.037 0.138 0.000 0.756 294 A CB 0.463 19.462 19.000 -0.001 0.000 0.986 294 A HN 0.759 nan 8.150 nan 0.000 0.505 295 L N 2.842 124.103 121.223 0.063 0.000 2.289 295 L HA 0.272 4.612 4.340 -0.000 0.000 0.285 295 L C 0.511 177.369 176.870 -0.020 0.000 1.049 295 L CA -0.437 54.409 54.840 0.010 0.000 0.804 295 L CB 0.812 42.870 42.059 -0.002 0.000 1.195 295 L HN 0.824 nan 8.230 nan 0.000 0.428 296 N N 5.772 124.454 118.700 -0.030 0.000 2.483 296 N HA 0.071 4.811 4.740 -0.000 0.000 0.264 296 N C -1.929 173.559 175.510 -0.036 0.000 1.197 296 N CA -1.048 51.976 53.050 -0.044 0.000 0.927 296 N CB 1.534 39.996 38.487 -0.042 0.000 1.065 296 N HN 0.470 nan 8.380 nan 0.000 0.461 297 P HA -0.195 nan 4.420 nan 0.000 0.217 297 P C 0.992 178.297 177.300 0.007 0.000 1.162 297 P CA 1.484 64.569 63.100 -0.026 0.000 0.901 297 P CB 0.170 31.844 31.700 -0.043 0.000 0.793 298 N N -0.573 118.121 118.700 -0.010 0.000 2.060 298 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 298 N C 1.735 177.271 175.510 0.042 0.000 1.028 298 N CA 1.847 54.901 53.050 0.007 0.000 0.861 298 N CB -0.755 37.717 38.487 -0.025 0.000 1.029 298 N HN 0.098 nan 8.380 nan 0.000 0.428 299 A N 1.493 124.318 122.820 0.008 0.000 1.865 299 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 299 A C 2.494 180.081 177.584 0.005 0.000 1.191 299 A CA 2.219 54.255 52.037 -0.001 0.000 0.623 299 A CB -1.048 17.939 19.000 -0.021 0.000 0.826 299 A HN 0.362 nan 8.150 nan 0.000 0.444 300 A N -1.335 121.487 122.820 0.004 0.000 1.884 300 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 300 A C 2.177 179.761 177.584 0.001 0.000 1.197 300 A CA 2.079 54.112 52.037 -0.007 0.000 0.637 300 A CB -1.099 17.896 19.000 -0.008 0.000 0.827 300 A HN 0.831 nan 8.150 nan 0.000 0.450 301 Y N 0.377 120.644 120.300 -0.057 0.000 2.097 301 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 301 Y C 2.100 177.963 175.900 -0.062 0.000 1.152 301 Y CA 2.042 60.109 58.100 -0.056 0.000 1.136 301 Y CB -0.407 38.021 38.460 -0.053 0.000 0.975 301 Y HN 0.236 nan 8.280 nan 0.000 0.498 302 L N -0.528 120.732 121.223 0.062 0.000 2.089 302 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 302 L C 2.343 179.127 176.870 -0.144 0.000 1.079 302 L CA 1.710 56.527 54.840 -0.038 0.000 0.758 302 L CB -0.598 41.460 42.059 -0.003 0.000 0.891 302 L HN 0.330 nan 8.230 nan 0.000 0.433 303 I N -0.495 120.004 120.570 -0.119 0.000 2.233 303 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 303 I C 2.322 178.343 176.117 -0.160 0.000 1.093 303 I CA 1.186 62.420 61.300 -0.109 0.000 1.380 303 I CB -0.121 37.830 38.000 -0.082 0.000 1.067 303 I HN 0.089 nan 8.210 nan 0.000 0.413 304 I N -0.034 120.397 120.570 -0.231 0.000 2.151 304 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 304 I C 2.711 178.644 176.117 -0.308 0.000 1.080 304 I CA 1.451 62.588 61.300 -0.271 0.000 1.339 304 I CB -0.567 37.225 38.000 -0.346 0.000 1.039 304 I HN 0.230 nan 8.210 nan 0.000 0.409 305 R N 0.987 121.219 120.500 -0.446 0.000 2.075 305 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 305 R C 2.361 178.552 176.300 -0.182 0.000 1.126 305 R CA 1.580 57.469 56.100 -0.351 0.000 0.963 305 R CB -0.451 29.616 30.300 -0.388 0.000 0.858 305 R HN 0.446 nan 8.270 nan 0.000 0.435 306 G N 0.475 109.185 108.800 -0.150 0.000 2.408 306 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 306 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 306 G C 1.362 176.295 174.900 0.055 0.000 1.150 306 G CA 0.486 45.589 45.100 0.005 0.000 0.776 306 G HN 0.246 nan 8.290 nan 0.000 0.542 307 M N 0.327 119.917 119.600 -0.017 0.000 2.630 307 M HA 0.091 4.571 4.480 -0.000 0.000 0.254 307 M C 2.061 178.357 176.300 -0.007 0.000 1.092 307 M CA 0.475 55.769 55.300 -0.010 0.000 1.087 307 M CB 0.075 32.641 32.600 -0.058 0.000 1.453 307 M HN 0.004 nan 8.290 nan 0.000 0.509 308 K N 0.164 120.552 120.400 -0.020 0.000 2.209 308 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 308 K C 1.517 178.178 176.600 0.102 0.000 1.048 308 K CA 1.481 57.762 56.287 -0.010 0.000 0.940 308 K CB -0.351 32.124 32.500 -0.042 0.000 0.729 308 K HN 0.407 nan 8.250 nan 0.000 0.451 309 T N -1.702 112.936 114.554 0.139 0.000 3.331 309 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 309 T C 1.211 176.045 174.700 0.223 0.000 1.010 309 T CA -0.429 61.789 62.100 0.196 0.000 0.928 309 T CB 0.060 69.002 68.868 0.123 0.000 1.154 309 T HN -0.134 nan 8.240 nan 0.000 0.516 310 L N 3.022 124.396 121.223 0.251 0.000 1.943 310 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 310 L C 2.699 179.716 176.870 0.245 0.000 1.074 310 L CA 2.456 57.409 54.840 0.189 0.000 0.759 310 L CB -0.956 41.153 42.059 0.084 0.000 0.888 310 L HN 0.648 nan 8.230 nan 0.000 0.433 311 H N -0.147 118.923 119.070 -0.000 0.000 2.252 311 H HA -0.240 4.316 4.556 -0.000 0.000 0.292 311 H C 2.280 177.612 175.328 0.006 0.000 1.082 311 H CA 2.303 58.347 56.048 -0.006 0.000 1.229 311 H CB -1.634 28.127 29.762 -0.002 0.000 1.353 311 H HN 0.396 nan 8.280 nan 0.000 0.488 312 L N 0.335 121.304 121.223 -0.424 0.000 2.010 312 L HA -0.265 4.075 4.340 -0.000 0.000 0.219 312 L C 3.082 179.905 176.870 -0.078 0.000 1.077 312 L CA 2.334 56.993 54.840 -0.302 0.000 0.773 312 L CB -0.745 41.119 42.059 -0.325 0.000 0.892 312 L HN 0.263 nan 8.230 nan 0.000 0.436 313 R N -0.487 120.008 120.500 -0.009 0.000 2.080 313 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 313 R C 2.262 178.598 176.300 0.061 0.000 1.137 313 R CA 1.510 57.636 56.100 0.042 0.000 0.943 313 R CB -0.547 29.793 30.300 0.068 0.000 0.846 313 R HN 0.211 nan 8.270 nan 0.000 0.431 314 V N 1.141 121.081 119.914 0.043 0.000 2.255 314 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 314 V C 2.396 178.496 176.094 0.010 0.000 1.051 314 V CA 1.879 64.177 62.300 -0.004 0.000 1.018 314 V CB -0.700 31.089 31.823 -0.056 0.000 0.641 314 V HN 0.392 nan 8.190 nan 0.000 0.445 315 Q N -0.443 119.360 119.800 0.004 0.000 2.028 315 Q HA -0.410 3.930 4.340 -0.000 0.000 0.213 315 Q C 2.425 178.433 176.000 0.012 0.000 1.017 315 Q CA 2.890 58.692 55.803 -0.001 0.000 0.875 315 Q CB -0.281 28.446 28.738 -0.019 0.000 0.962 315 Q HN 0.736 nan 8.270 nan 0.000 0.413 316 Q N 0.102 119.913 119.800 0.017 0.000 2.061 316 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 316 Q C 1.886 177.927 176.000 0.069 0.000 0.984 316 Q CA 2.174 57.996 55.803 0.033 0.000 0.846 316 Q CB -0.053 28.712 28.738 0.044 0.000 0.902 316 Q HN 0.418 nan 8.270 nan 0.000 0.421 317 Q N -0.458 119.411 119.800 0.114 0.000 2.119 317 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 317 Q C 1.941 178.042 176.000 0.168 0.000 0.972 317 Q CA 1.085 57.003 55.803 0.191 0.000 0.847 317 Q CB -0.128 28.775 28.738 0.275 0.000 0.903 317 Q HN 0.439 nan 8.270 nan 0.000 0.433 318 N N 0.269 119.040 118.700 0.119 0.000 2.149 318 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 318 N C 1.654 177.237 175.510 0.122 0.000 1.019 318 N CA 1.351 54.486 53.050 0.142 0.000 0.857 318 N CB -0.090 38.438 38.487 0.069 0.000 0.997 318 N HN 0.095 nan 8.380 nan 0.000 0.426 319 S N -0.166 115.553 115.700 0.031 0.000 2.331 319 S HA -0.054 4.416 4.470 -0.000 0.000 0.208 319 S C 1.999 176.506 174.600 -0.156 0.000 1.032 319 S CA 1.400 59.562 58.200 -0.063 0.000 0.991 319 S CB -0.928 62.207 63.200 -0.110 0.000 0.980 319 S HN 0.305 nan 8.310 nan 0.000 0.433 320 T N 2.977 117.441 114.554 -0.149 0.000 2.668 320 T HA -0.310 4.040 4.350 -0.000 0.000 0.265 320 T C 1.938 176.405 174.700 -0.389 0.000 1.041 320 T CA 1.768 63.787 62.100 -0.135 0.000 1.160 320 T CB -0.912 67.986 68.868 0.050 0.000 0.857 320 T HN 0.491 nan 8.240 nan 0.000 0.455 321 A N 1.401 124.003 122.820 -0.363 0.000 1.842 321 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 321 A C 2.240 179.475 177.584 -0.581 0.000 1.206 321 A CA 1.991 53.731 52.037 -0.495 0.000 0.630 321 A CB -1.178 17.837 19.000 0.023 0.000 0.839 321 A HN 0.418 nan 8.150 nan 0.000 0.447 322 L N 0.108 121.094 121.223 -0.395 0.000 1.976 322 L HA -0.269 4.071 4.340 -0.000 0.000 0.223 322 L C 2.531 179.231 176.870 -0.283 0.000 1.081 322 L CA 2.624 57.269 54.840 -0.326 0.000 0.784 322 L CB -0.947 41.125 42.059 0.021 0.000 0.896 322 L HN 0.451 nan 8.230 nan 0.000 0.438 323 R N -1.436 118.917 120.500 -0.246 0.000 2.094 323 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 323 R C 2.183 178.429 176.300 -0.090 0.000 1.137 323 R CA 1.869 57.844 56.100 -0.208 0.000 0.943 323 R CB -0.613 29.411 30.300 -0.460 0.000 0.850 323 R HN 0.402 nan 8.270 nan 0.000 0.433 324 M N 0.221 119.761 119.600 -0.100 0.000 2.213 324 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 324 M C 2.355 178.529 176.300 -0.211 0.000 1.062 324 M CA 1.442 56.639 55.300 -0.170 0.000 1.105 324 M CB -1.100 31.151 32.600 -0.581 0.000 1.385 324 M HN 0.211 nan 8.290 nan 0.000 0.417 325 A N 0.176 122.827 122.820 -0.283 0.000 1.834 325 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 325 A C 2.055 179.554 177.584 -0.142 0.000 1.203 325 A CA 2.007 53.911 52.037 -0.222 0.000 0.621 325 A CB -0.928 17.836 19.000 -0.394 0.000 0.841 325 A HN 0.538 nan 8.150 nan 0.000 0.446 326 E N -0.397 119.725 120.200 -0.131 0.000 2.086 326 E HA -0.244 4.106 4.350 -0.000 0.000 0.205 326 E C 1.947 178.502 176.600 -0.075 0.000 1.027 326 E CA 1.614 57.960 56.400 -0.089 0.000 0.830 326 E CB -0.439 29.214 29.700 -0.079 0.000 0.751 326 E HN 0.666 nan 8.360 nan 0.000 0.456 327 I N 0.866 121.397 120.570 -0.064 0.000 2.185 327 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 327 I C 2.475 178.557 176.117 -0.060 0.000 1.088 327 I CA 1.202 62.476 61.300 -0.044 0.000 1.347 327 I CB -0.367 37.617 38.000 -0.025 0.000 1.041 327 I HN 0.181 nan 8.210 nan 0.000 0.415 328 L N 0.297 121.445 121.223 -0.126 0.000 1.994 328 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 328 L C 2.630 179.426 176.870 -0.122 0.000 1.071 328 L CA 1.612 56.330 54.840 -0.203 0.000 0.745 328 L CB -0.586 41.251 42.059 -0.371 0.000 0.892 328 L HN 0.260 nan 8.230 nan 0.000 0.431 329 E N 0.284 120.425 120.200 -0.098 0.000 2.097 329 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 329 E C 2.100 178.662 176.600 -0.064 0.000 1.000 329 E CA 1.547 57.900 56.400 -0.078 0.000 0.804 329 E CB -0.043 29.611 29.700 -0.077 0.000 0.740 329 E HN 0.458 nan 8.360 nan 0.000 0.454 330 A N 0.653 123.442 122.820 -0.052 0.000 1.969 330 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 330 A C 1.195 178.754 177.584 -0.042 0.000 1.169 330 A CA 0.669 52.676 52.037 -0.051 0.000 0.635 330 A CB -0.629 18.340 19.000 -0.051 0.000 0.810 330 A HN 0.445 nan 8.150 nan 0.000 0.445 331 H N 0.878 119.880 119.070 -0.113 0.000 3.001 331 H HA 0.042 4.598 4.556 -0.000 0.000 0.334 331 H C -1.407 173.860 175.328 -0.103 0.000 1.034 331 H CA -0.615 55.364 56.048 -0.115 0.000 1.420 331 H CB 1.140 30.808 29.762 -0.156 0.000 1.405 331 H HN 0.149 nan 8.280 nan 0.000 0.593 332 P HA -0.073 nan 4.420 nan 0.000 0.217 332 P C 0.808 178.162 177.300 0.090 0.000 1.151 332 P CA 1.189 64.266 63.100 -0.040 0.000 0.828 332 P CB 0.414 32.033 31.700 -0.134 0.000 0.788 333 K N -0.458 120.118 120.400 0.293 0.000 2.486 333 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 333 K C 0.323 176.934 176.600 0.019 0.000 1.033 333 K CA 0.206 56.571 56.287 0.130 0.000 1.004 333 K CB -0.105 32.453 32.500 0.098 0.000 0.798 333 K HN -0.008 nan 8.250 nan 0.000 0.495 334 V N 1.842 121.772 119.914 0.027 0.000 2.320 334 V HA 0.138 4.258 4.120 -0.000 0.000 0.265 334 V C 1.137 177.246 176.094 0.024 0.000 1.048 334 V CA -0.319 61.958 62.300 -0.037 0.000 0.865 334 V CB 0.983 32.716 31.823 -0.151 0.000 1.043 334 V HN 0.170 nan 8.190 nan 0.000 0.474 335 R N 2.950 123.494 120.500 0.073 0.000 2.083 335 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 335 R C 0.858 177.208 176.300 0.082 0.000 1.137 335 R CA 1.600 57.747 56.100 0.079 0.000 0.951 335 R CB 0.110 30.481 30.300 0.118 0.000 0.851 335 R HN 0.758 nan 8.270 nan 0.000 0.434 336 H N -1.799 117.289 119.070 0.030 0.000 3.037 336 H HA 0.458 5.014 4.556 -0.000 0.000 0.355 336 H C -1.828 173.475 175.328 -0.042 0.000 1.263 336 H CA -0.804 55.195 56.048 -0.080 0.000 1.129 336 H CB 1.924 31.587 29.762 -0.166 0.000 1.861 336 H HN -0.085 nan 8.280 nan 0.000 0.546 337 V N 3.998 124.098 119.914 0.310 0.000 2.623 337 V HA 0.270 4.390 4.120 -0.000 0.000 0.304 337 V C -1.264 174.904 176.094 0.125 0.000 1.054 337 V CA -0.661 61.785 62.300 0.243 0.000 0.882 337 V CB 1.579 33.492 31.823 0.149 0.000 1.002 337 V HN 0.563 nan 8.190 nan 0.000 0.424 338 Y N 4.644 125.174 120.300 0.383 0.000 2.331 338 Y HA 0.748 5.298 4.550 -0.000 0.000 0.338 338 Y C -0.566 175.613 175.900 0.465 0.000 0.976 338 Y CA -0.824 57.493 58.100 0.360 0.000 1.137 338 Y CB 1.437 40.074 38.460 0.295 0.000 1.172 338 Y HN 0.640 nan 8.280 nan 0.000 0.478 339 Y N 5.056 125.612 120.300 0.427 0.000 2.294 339 Y HA 0.255 4.805 4.550 -0.000 0.000 0.316 339 Y C -2.528 173.338 175.900 -0.057 0.000 1.265 339 Y CA -2.439 55.770 58.100 0.182 0.000 1.149 339 Y CB 1.944 40.470 38.460 0.109 0.000 1.293 339 Y HN 0.272 nan 8.280 nan 0.000 0.416 340 P HA -0.114 nan 4.420 nan 0.000 0.218 340 P C 1.420 178.163 177.300 -0.927 0.000 1.146 340 P CA 2.379 64.964 63.100 -0.859 0.000 0.813 340 P CB 0.271 31.657 31.700 -0.523 0.000 0.778 341 G N -0.606 107.384 108.800 -1.350 0.000 2.408 341 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 341 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 341 G C 0.613 175.055 174.900 -0.763 0.000 1.150 341 G CA 0.184 44.411 45.100 -1.454 0.000 0.776 341 G HN 0.213 nan 8.290 nan 0.000 0.542 342 L N 0.288 121.302 121.223 -0.349 0.000 2.473 342 L HA 0.091 4.431 4.340 -0.000 0.000 0.268 342 L C 1.735 178.253 176.870 -0.586 0.000 1.215 342 L CA -0.291 54.366 54.840 -0.306 0.000 0.823 342 L CB 0.524 42.556 42.059 -0.046 0.000 1.099 342 L HN 0.185 nan 8.230 nan 0.000 0.483 343 Q N 0.433 120.015 119.800 -0.363 0.000 2.331 343 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 343 Q C 1.994 178.009 176.000 0.025 0.000 0.944 343 Q CA 1.198 56.922 55.803 -0.131 0.000 0.892 343 Q CB 0.205 28.949 28.738 0.010 0.000 0.983 343 Q HN 0.863 nan 8.270 nan 0.000 0.482 344 S N -0.064 115.626 115.700 -0.017 0.000 2.428 344 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 344 S C 0.914 175.559 174.600 0.074 0.000 1.014 344 S CA 0.221 58.426 58.200 0.008 0.000 0.957 344 S CB -0.397 62.772 63.200 -0.052 0.000 0.784 344 S HN 0.370 nan 8.310 nan 0.000 0.499 345 H N 3.812 122.901 119.070 0.031 0.000 2.964 345 H HA 0.116 4.672 4.556 -0.000 0.000 0.328 345 H C -1.765 173.651 175.328 0.145 0.000 1.030 345 H CA -1.294 54.809 56.048 0.092 0.000 1.445 345 H CB 0.922 30.716 29.762 0.054 0.000 1.449 345 H HN -0.018 nan 8.280 nan 0.000 0.581 346 P HA -0.198 nan 4.420 nan 0.000 0.217 346 P C 0.393 177.895 177.300 0.336 0.000 1.158 346 P CA 1.706 64.865 63.100 0.098 0.000 0.887 346 P CB 0.263 31.934 31.700 -0.048 0.000 0.792 347 E N -1.958 118.530 120.200 0.480 0.000 2.511 347 E HA 0.021 4.371 4.350 -0.000 0.000 0.214 347 E C 0.943 177.648 176.600 0.176 0.000 1.062 347 E CA -0.243 56.307 56.400 0.250 0.000 1.213 347 E CB -0.830 28.940 29.700 0.117 0.000 1.214 347 E HN 0.385 nan 8.360 nan 0.000 0.441 348 H N 2.962 122.187 119.070 0.259 0.000 2.387 348 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 348 H C 1.977 177.367 175.328 0.103 0.000 1.090 348 H CA 2.458 58.569 56.048 0.104 0.000 1.332 348 H CB -0.078 29.753 29.762 0.116 0.000 1.386 348 H HN 0.411 nan 8.280 nan 0.000 0.516 349 H N -0.555 118.439 119.070 -0.126 0.000 2.389 349 H HA -0.065 4.490 4.556 -0.000 0.000 0.299 349 H C 2.347 177.627 175.328 -0.078 0.000 1.081 349 H CA 1.470 57.406 56.048 -0.187 0.000 1.345 349 H CB -0.836 28.872 29.762 -0.089 0.000 1.393 349 H HN 0.462 nan 8.280 nan 0.000 0.520 350 I N 1.396 121.614 120.570 -0.587 0.000 2.233 350 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 350 I C 3.083 179.125 176.117 -0.125 0.000 1.093 350 I CA 0.988 62.083 61.300 -0.342 0.000 1.380 350 I CB -0.484 37.297 38.000 -0.365 0.000 1.067 350 I HN 0.293 nan 8.210 nan 0.000 0.413 351 A N 0.794 123.580 122.820 -0.057 0.000 1.892 351 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 351 A C 2.383 180.072 177.584 0.176 0.000 1.188 351 A CA 1.901 53.997 52.037 0.099 0.000 0.631 351 A CB -0.598 18.525 19.000 0.204 0.000 0.822 351 A HN 0.311 nan 8.150 nan 0.000 0.447 352 K N -0.442 120.045 120.400 0.146 0.000 2.211 352 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 352 K C 2.114 178.734 176.600 0.034 0.000 1.050 352 K CA 1.535 57.901 56.287 0.131 0.000 0.945 352 K CB -0.070 32.406 32.500 -0.040 0.000 0.732 352 K HN 0.636 nan 8.250 nan 0.000 0.451 353 K N 0.679 121.073 120.400 -0.010 0.000 2.211 353 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 353 K C 1.649 178.232 176.600 -0.028 0.000 1.052 353 K CA 0.941 57.216 56.287 -0.020 0.000 0.973 353 K CB 0.224 32.708 32.500 -0.027 0.000 0.766 353 K HN 0.180 nan 8.250 nan 0.000 0.466 354 Q N -0.239 119.540 119.800 -0.036 0.000 2.246 354 Q HA 0.247 4.587 4.340 -0.000 0.000 0.222 354 Q C 0.412 176.372 176.000 -0.065 0.000 0.851 354 Q CA -0.253 55.524 55.803 -0.044 0.000 0.945 354 Q CB 0.376 29.090 28.738 -0.039 0.000 1.122 354 Q HN 0.146 nan 8.270 nan 0.000 0.508 355 M N 0.633 120.176 119.600 -0.095 0.000 2.762 355 M HA 0.344 4.824 4.480 -0.000 0.000 0.306 355 M C 0.336 176.484 176.300 -0.252 0.000 1.223 355 M CA -0.228 54.957 55.300 -0.191 0.000 0.896 355 M CB 2.133 34.563 32.600 -0.284 0.000 1.684 355 M HN 0.127 nan 8.290 nan 0.000 0.491 356 T N -3.160 111.202 114.554 -0.320 0.000 2.975 356 T HA 0.438 4.788 4.350 -0.000 0.000 0.261 356 T C 0.357 174.807 174.700 -0.416 0.000 0.984 356 T CA 0.192 62.127 62.100 -0.275 0.000 0.911 356 T CB 0.376 69.151 68.868 -0.155 0.000 1.127 356 T HN 0.830 nan 8.240 nan 0.000 0.514 357 G N 0.046 108.476 108.800 -0.617 0.000 2.727 357 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 357 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 357 G C -1.323 172.991 174.900 -0.977 0.000 1.418 357 G CA -0.959 43.760 45.100 -0.634 0.000 0.818 357 G HN 0.122 nan 8.290 nan 0.000 0.486 358 F N 0.803 120.744 119.950 -0.015 0.000 2.810 358 F HA 0.530 5.057 4.527 -0.000 0.000 0.353 358 F C 1.207 176.994 175.800 -0.021 0.000 1.227 358 F CA -0.100 57.807 58.000 -0.154 0.000 1.210 358 F CB 0.824 39.533 39.000 -0.486 0.000 1.039 358 F HN 1.104 nan 8.300 nan 0.000 0.509 359 G N 0.784 109.666 108.800 0.136 0.000 2.749 359 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.242 359 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.242 359 G C 0.848 175.998 174.900 0.416 0.000 1.364 359 G CA -0.245 44.971 45.100 0.193 0.000 0.888 359 G HN 0.778 nan 8.290 nan 0.000 0.566 360 G N -0.717 108.409 108.800 0.542 0.000 3.519 360 G HA2 0.696 4.656 3.960 -0.000 0.000 0.269 360 G HA3 0.696 4.656 3.960 -0.000 0.000 0.269 360 G C 0.463 175.799 174.900 0.726 0.000 1.028 360 G CA 1.217 46.691 45.100 0.623 0.000 0.809 360 G HN 1.870 nan 8.290 nan 0.000 0.521 361 A N 0.436 123.658 122.820 0.670 0.000 2.289 361 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 361 A C -0.870 177.021 177.584 0.512 0.000 1.208 361 A CA -0.334 51.997 52.037 0.491 0.000 0.845 361 A CB 1.433 20.633 19.000 0.334 0.000 1.125 361 A HN 0.330 nan 8.150 nan 0.000 0.517 362 V N 2.671 122.865 119.914 0.465 0.000 2.569 362 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 362 V C -0.103 176.237 176.094 0.411 0.000 1.044 362 V CA -0.457 62.154 62.300 0.519 0.000 0.874 362 V CB 1.900 34.109 31.823 0.644 0.000 1.002 362 V HN 0.916 nan 8.190 nan 0.000 0.424 363 S N 5.265 121.187 115.700 0.370 0.000 2.549 363 S HA 0.942 5.412 4.470 -0.000 0.000 0.297 363 S C -0.748 174.170 174.600 0.529 0.000 1.115 363 S CA -0.516 57.815 58.200 0.217 0.000 1.059 363 S CB 1.333 64.558 63.200 0.041 0.000 1.046 363 S HN 0.742 nan 8.310 nan 0.000 0.506 364 F N -1.066 119.113 119.950 0.382 0.000 2.672 364 F HA 0.530 5.057 4.527 -0.000 0.000 0.311 364 F C -1.037 174.949 175.800 0.310 0.000 1.113 364 F CA -1.097 57.137 58.000 0.390 0.000 0.996 364 F CB 0.908 40.058 39.000 0.250 0.000 1.286 364 F HN 0.406 nan 8.300 nan 0.000 0.441 365 E N 2.686 123.201 120.200 0.524 0.000 2.227 365 E HA 0.537 4.887 4.350 -0.000 0.000 0.282 365 E C -0.863 175.936 176.600 0.330 0.000 1.015 365 E CA -1.094 55.519 56.400 0.354 0.000 0.823 365 E CB 2.673 32.568 29.700 0.324 0.000 1.081 365 E HN 0.470 nan 8.360 nan 0.000 0.396 366 V N 1.985 122.047 119.914 0.247 0.000 2.743 366 V HA -0.003 4.117 4.120 -0.000 0.000 0.301 366 V C 0.225 176.379 176.094 0.099 0.000 1.057 366 V CA -0.480 61.908 62.300 0.147 0.000 1.006 366 V CB 1.552 33.426 31.823 0.085 0.000 1.024 366 V HN 0.695 nan 8.190 nan 0.000 0.473 367 D N 2.376 122.809 120.400 0.055 0.000 2.600 367 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 367 D C 0.343 176.673 176.300 0.050 0.000 1.119 367 D CA 0.908 54.940 54.000 0.053 0.000 1.051 367 D CB -0.412 40.411 40.800 0.038 0.000 1.106 367 D HN 0.761 nan 8.370 nan 0.000 0.491 368 G N 1.428 110.267 108.800 0.065 0.000 2.604 368 G HA2 0.336 4.296 3.960 -0.000 0.000 0.242 368 G HA3 0.336 4.296 3.960 -0.000 0.000 0.242 368 G C -1.396 173.548 174.900 0.073 0.000 1.208 368 G CA -0.416 44.723 45.100 0.064 0.000 0.912 368 G HN 0.345 nan 8.290 nan 0.000 0.502 369 D N -1.085 119.361 120.400 0.076 0.000 2.714 369 D HA 0.334 4.974 4.640 -0.000 0.000 0.278 369 D C 1.386 177.740 176.300 0.090 0.000 1.102 369 D CA -0.756 53.293 54.000 0.081 0.000 1.108 369 D CB 0.978 41.821 40.800 0.072 0.000 1.444 369 D HN 0.360 nan 8.370 nan 0.000 0.568 370 L N -0.146 121.136 121.223 0.098 0.000 1.987 370 L HA -0.229 4.111 4.340 -0.000 0.000 0.230 370 L C 2.163 179.078 176.870 0.075 0.000 1.089 370 L CA 1.810 56.711 54.840 0.102 0.000 0.802 370 L CB -0.900 41.242 42.059 0.138 0.000 0.905 370 L HN 0.480 nan 8.230 nan 0.000 0.441 371 L N -0.420 120.844 121.223 0.069 0.000 2.127 371 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 371 L C 2.562 179.470 176.870 0.062 0.000 1.089 371 L CA 2.080 56.951 54.840 0.052 0.000 0.757 371 L CB -1.617 40.473 42.059 0.051 0.000 0.899 371 L HN 0.424 nan 8.230 nan 0.000 0.434 372 T N -1.114 113.485 114.554 0.075 0.000 2.668 372 T HA -0.148 4.202 4.350 -0.000 0.000 0.262 372 T C 1.869 176.643 174.700 0.125 0.000 1.045 372 T CA 1.869 64.022 62.100 0.088 0.000 1.152 372 T CB -0.251 68.664 68.868 0.079 0.000 0.864 372 T HN 0.291 nan 8.240 nan 0.000 0.419 373 T N 2.178 116.811 114.554 0.132 0.000 2.699 373 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 373 T C 2.313 177.132 174.700 0.198 0.000 1.036 373 T CA 1.367 63.583 62.100 0.192 0.000 1.147 373 T CB -0.670 68.291 68.868 0.155 0.000 0.862 373 T HN 0.434 nan 8.240 nan 0.000 0.446 374 A N 1.558 124.439 122.820 0.102 0.000 1.873 374 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 374 A C 2.204 179.822 177.584 0.056 0.000 1.193 374 A CA 2.272 54.334 52.037 0.043 0.000 0.629 374 A CB -0.712 18.288 19.000 -0.000 0.000 0.826 374 A HN 0.510 nan 8.150 nan 0.000 0.447 375 K N -1.585 118.865 120.400 0.083 0.000 2.089 375 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 375 K C 1.767 178.450 176.600 0.138 0.000 1.048 375 K CA 1.953 58.292 56.287 0.087 0.000 0.926 375 K CB -0.369 32.187 32.500 0.094 0.000 0.714 375 K HN 0.453 nan 8.250 nan 0.000 0.448 376 F N 1.516 121.487 119.950 0.035 0.000 2.010 376 F HA -0.240 4.287 4.527 -0.000 0.000 0.296 376 F C 2.061 177.889 175.800 0.048 0.000 1.146 376 F CA 1.937 59.969 58.000 0.053 0.000 1.181 376 F CB -1.186 37.866 39.000 0.087 0.000 0.965 376 F HN -0.055 nan 8.300 nan 0.000 0.480 377 V N -0.348 119.342 119.914 -0.374 0.000 2.370 377 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 377 V C 2.000 177.919 176.094 -0.292 0.000 1.068 377 V CA 2.578 64.581 62.300 -0.496 0.000 1.061 377 V CB -1.212 30.453 31.823 -0.264 0.000 0.656 377 V HN 0.360 nan 8.190 nan 0.000 0.455 378 D N 0.977 121.285 120.400 -0.153 0.000 2.178 378 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 378 D C 2.248 178.491 176.300 -0.095 0.000 0.980 378 D CA 1.767 55.705 54.000 -0.103 0.000 0.842 378 D CB -0.343 40.426 40.800 -0.052 0.000 0.948 378 D HN 0.653 nan 8.370 nan 0.000 0.472 379 A N 0.325 123.094 122.820 -0.086 0.000 1.929 379 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 379 A C 1.164 178.703 177.584 -0.076 0.000 1.176 379 A CA 0.211 52.221 52.037 -0.045 0.000 0.628 379 A CB -0.601 18.420 19.000 0.034 0.000 0.816 379 A HN 0.200 nan 8.150 nan 0.000 0.444 380 L N 0.218 121.346 121.223 -0.159 0.000 2.573 380 L HA -0.072 4.268 4.340 -0.000 0.000 0.290 380 L C 1.271 178.076 176.870 -0.109 0.000 1.247 380 L CA 0.123 54.883 54.840 -0.133 0.000 0.876 380 L CB 0.268 42.199 42.059 -0.213 0.000 1.123 380 L HN 0.331 nan 8.230 nan 0.000 0.505 381 K N 2.987 123.341 120.400 -0.075 0.000 2.399 381 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 381 K C 1.467 177.989 176.600 -0.131 0.000 1.103 381 K CA 0.442 56.674 56.287 -0.093 0.000 0.986 381 K CB 0.670 33.136 32.500 -0.057 0.000 0.952 381 K HN 0.541 nan 8.250 nan 0.000 0.541 382 I N 2.299 122.811 120.570 -0.097 0.000 2.522 382 I HA -0.009 4.161 4.170 -0.000 0.000 0.240 382 I C -1.489 174.503 176.117 -0.208 0.000 1.078 382 I CA -0.360 60.871 61.300 -0.114 0.000 1.422 382 I CB -0.854 37.148 38.000 0.003 0.000 1.188 382 I HN -0.042 nan 8.210 nan 0.000 0.442 383 P HA -0.072 nan 4.420 nan 0.000 0.267 383 P C -1.295 175.847 177.300 -0.264 0.000 1.200 383 P CA 0.616 63.592 63.100 -0.207 0.000 0.772 383 P CB 0.218 31.680 31.700 -0.397 0.000 0.855 384 Y N 0.549 120.753 120.300 -0.159 0.000 2.307 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.324 384 Y C 1.175 176.971 175.900 -0.175 0.000 1.238 384 Y CA -0.358 57.661 58.100 -0.135 0.000 1.280 384 Y CB 0.733 39.132 38.460 -0.102 0.000 1.248 384 Y HN 0.151 nan 8.280 nan 0.000 0.508 385 I N 3.162 123.745 120.570 0.022 0.000 2.291 385 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 385 I C -0.098 175.999 176.117 -0.033 0.000 1.050 385 I CA 0.066 61.330 61.300 -0.061 0.000 1.245 385 I CB -0.157 37.794 38.000 -0.080 0.000 1.405 385 I HN 0.692 nan 8.210 nan 0.000 0.478 386 A N 7.629 130.417 122.820 -0.053 0.000 2.515 386 A HA 0.748 5.068 4.320 -0.000 0.000 0.292 386 A C -2.915 174.640 177.584 -0.049 0.000 1.065 386 A CA -0.971 51.035 52.037 -0.052 0.000 0.641 386 A CB 0.989 19.953 19.000 -0.061 0.000 1.306 386 A HN 0.352 nan 8.150 nan 0.000 0.441 387 P HA 0.532 nan 4.420 nan 0.000 0.318 387 P C 0.475 177.757 177.300 -0.030 0.000 1.309 387 P CA 0.823 63.915 63.100 -0.014 0.000 0.736 387 P CB 0.335 32.027 31.700 -0.014 0.000 1.440 388 S N -2.404 113.277 115.700 -0.032 0.000 3.769 388 S HA -0.028 4.442 4.470 -0.000 0.000 0.656 388 S C -0.797 173.792 174.600 -0.019 0.000 1.960 388 S CA 0.771 58.863 58.200 -0.180 0.000 2.104 388 S CB -1.394 61.649 63.200 -0.262 0.000 0.328 388 S HN 0.631 nan 8.310 nan 0.000 1.640 389 F N -2.955 116.843 119.950 -0.253 0.000 2.878 389 F HA 0.607 5.134 4.527 -0.000 0.000 0.322 389 F C 0.745 176.279 175.800 -0.443 0.000 1.154 389 F CA 0.001 57.848 58.000 -0.254 0.000 0.896 389 F CB 0.694 39.588 39.000 -0.177 0.000 1.313 389 F HN 1.769 nan 8.300 nan 0.000 0.451 390 G N -0.454 108.219 108.800 -0.212 0.000 2.176 390 G HA2 0.225 4.185 3.960 -0.000 0.000 0.232 390 G HA3 0.225 4.185 3.960 -0.000 0.000 0.232 390 G C 0.285 175.085 174.900 -0.168 0.000 0.986 390 G CA -0.018 44.754 45.100 -0.547 0.000 0.643 390 G HN 1.769 nan 8.290 nan 0.000 0.522 391 G N -1.346 107.382 108.800 -0.121 0.000 2.502 391 G HA2 0.451 4.410 3.960 -0.000 0.000 0.305 391 G HA3 0.451 4.410 3.960 -0.000 0.000 0.305 391 G C 1.307 176.192 174.900 -0.025 0.000 1.190 391 G CA 0.389 45.434 45.100 -0.092 0.000 0.933 391 G HN 0.641 nan 8.290 nan 0.000 0.503 392 C N -0.479 118.762 119.300 -0.098 0.000 2.413 392 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 392 C C 1.266 176.286 174.990 0.051 0.000 1.265 392 C CA 0.503 59.496 59.018 -0.042 0.000 1.752 392 C CB -0.999 26.668 27.740 -0.123 0.000 1.998 392 C HN 0.658 nan 8.230 nan 0.000 0.489 393 E N 1.112 121.343 120.200 0.053 0.000 2.338 393 E HA 0.260 4.610 4.350 -0.000 0.000 0.272 393 E C 0.078 176.761 176.600 0.137 0.000 1.029 393 E CA 0.178 56.656 56.400 0.131 0.000 0.872 393 E CB 0.513 30.311 29.700 0.163 0.000 1.015 393 E HN 0.182 nan 8.360 nan 0.000 0.417 394 S N 1.969 117.765 115.700 0.160 0.000 2.565 394 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 394 S C -0.017 174.585 174.600 0.004 0.000 1.326 394 S CA -0.348 57.923 58.200 0.119 0.000 1.045 394 S CB 0.193 63.512 63.200 0.199 0.000 0.918 394 S HN 0.307 nan 8.310 nan 0.000 0.505 395 I N 2.228 122.707 120.570 -0.152 0.000 2.865 395 I HA 0.598 4.768 4.170 -0.000 0.000 0.302 395 I C -0.927 174.882 176.117 -0.514 0.000 1.140 395 I CA -0.944 60.225 61.300 -0.219 0.000 1.021 395 I CB 2.218 40.169 38.000 -0.081 0.000 1.233 395 I HN 0.347 nan 8.210 nan 0.000 0.427 396 V N 0.377 120.026 119.914 -0.441 0.000 3.114 396 V HA 0.843 4.963 4.120 -0.000 0.000 0.308 396 V C -1.622 174.318 176.094 -0.257 0.000 1.168 396 V CA -0.557 61.450 62.300 -0.489 0.000 1.015 396 V CB 2.209 33.665 31.823 -0.612 0.000 1.050 396 V HN 0.891 nan 8.190 nan 0.000 0.433 397 D N 0.992 121.269 120.400 -0.204 0.000 2.683 397 D HA 0.224 4.864 4.640 -0.000 0.000 0.246 397 D C -1.370 174.870 176.300 -0.101 0.000 1.238 397 D CA -0.531 53.394 54.000 -0.125 0.000 0.759 397 D CB 2.387 43.143 40.800 -0.074 0.000 1.349 397 D HN 0.613 nan 8.370 nan 0.000 0.426 398 Q N 1.041 120.803 119.800 -0.063 0.000 2.636 398 Q HA 0.296 4.636 4.340 -0.000 0.000 0.233 398 Q C -1.754 174.259 176.000 0.021 0.000 1.143 398 Q CA -2.000 53.785 55.803 -0.031 0.000 0.969 398 Q CB 1.349 30.072 28.738 -0.026 0.000 1.185 398 Q HN 0.176 nan 8.270 nan 0.000 0.546 399 P HA -0.370 nan 4.420 nan 0.000 0.226 399 P C 0.855 178.304 177.300 0.249 0.000 1.154 399 P CA 2.168 65.339 63.100 0.118 0.000 0.901 399 P CB 0.223 31.925 31.700 0.003 0.000 0.788 400 A N -1.164 121.753 122.820 0.162 0.000 1.884 400 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 400 A C 2.249 180.066 177.584 0.388 0.000 1.197 400 A CA 2.439 54.624 52.037 0.247 0.000 0.637 400 A CB -1.567 17.556 19.000 0.205 0.000 0.827 400 A HN 0.211 nan 8.150 nan 0.000 0.450 401 I N -2.365 118.350 120.570 0.242 0.000 2.270 401 I HA -0.125 4.045 4.170 -0.000 0.000 0.239 401 I C 2.492 178.681 176.117 0.120 0.000 1.080 401 I CA 1.163 62.545 61.300 0.137 0.000 1.383 401 I CB -0.393 37.475 38.000 -0.220 0.000 1.097 401 I HN 0.238 nan 8.210 nan 0.000 0.420 402 M N 0.911 120.549 119.600 0.063 0.000 2.146 402 M HA -0.221 4.259 4.480 -0.000 0.000 0.256 402 M C 1.376 177.719 176.300 0.071 0.000 1.075 402 M CA 1.794 57.122 55.300 0.046 0.000 1.082 402 M CB -0.657 31.963 32.600 0.034 0.000 1.355 402 M HN 0.251 nan 8.290 nan 0.000 0.402 403 S N -3.046 112.727 115.700 0.122 0.000 3.101 403 S HA 0.256 4.726 4.470 -0.000 0.000 0.252 403 S C -0.155 174.265 174.600 -0.300 0.000 0.920 403 S CA -0.519 57.651 58.200 -0.049 0.000 1.158 403 S CB -0.051 63.105 63.200 -0.073 0.000 1.125 403 S HN 0.474 nan 8.310 nan 0.000 0.608 404 Y N -1.154 119.230 120.300 0.141 0.000 2.858 404 Y HA 0.303 4.853 4.550 -0.000 0.000 0.270 404 Y C 0.975 176.989 175.900 0.191 0.000 1.063 404 Y CA -1.032 57.149 58.100 0.135 0.000 1.263 404 Y CB 0.167 38.695 38.460 0.114 0.000 1.378 404 Y HN 0.496 nan 8.280 nan 0.000 0.578 405 W N 2.894 124.257 121.300 0.105 0.000 2.525 405 W HA -0.142 4.518 4.660 -0.000 0.000 0.259 405 W C 1.181 177.731 176.519 0.051 0.000 1.253 405 W CA 1.863 59.251 57.345 0.073 0.000 1.262 405 W CB 0.261 29.748 29.460 0.044 0.000 1.122 405 W HN 0.340 nan 8.180 nan 0.000 0.607 406 D N 0.343 120.796 120.400 0.089 0.000 2.378 406 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 406 D C 0.678 176.941 176.300 -0.061 0.000 1.012 406 D CA 0.616 54.610 54.000 -0.010 0.000 0.905 406 D CB -0.336 40.471 40.800 0.010 0.000 0.895 406 D HN 0.168 nan 8.370 nan 0.000 0.532 407 L N 0.558 121.747 121.223 -0.058 0.000 2.286 407 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 407 L C 0.529 177.312 176.870 -0.146 0.000 1.012 407 L CA -1.138 53.673 54.840 -0.048 0.000 0.818 407 L CB 1.923 44.027 42.059 0.074 0.000 1.337 407 L HN -0.079 nan 8.230 nan 0.000 0.438 408 S N -0.788 114.849 115.700 -0.104 0.000 2.601 408 S HA 0.081 4.551 4.470 -0.000 0.000 0.271 408 S C 0.551 175.094 174.600 -0.094 0.000 1.305 408 S CA -0.541 57.581 58.200 -0.129 0.000 1.022 408 S CB 1.569 64.718 63.200 -0.085 0.000 0.940 408 S HN 0.692 nan 8.310 nan 0.000 0.525 409 Q N 2.303 122.041 119.800 -0.104 0.000 2.173 409 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 409 Q C 1.762 177.746 176.000 -0.027 0.000 0.989 409 Q CA 2.583 58.355 55.803 -0.050 0.000 0.872 409 Q CB -0.616 28.102 28.738 -0.034 0.000 0.909 409 Q HN 0.887 nan 8.270 nan 0.000 0.420 410 S N 0.111 115.790 115.700 -0.035 0.000 2.348 410 S HA -0.088 4.382 4.470 -0.000 0.000 0.219 410 S C 1.488 176.067 174.600 -0.034 0.000 1.033 410 S CA 0.913 59.095 58.200 -0.031 0.000 0.974 410 S CB -0.462 62.719 63.200 -0.032 0.000 0.868 410 S HN 0.391 nan 8.310 nan 0.000 0.459 411 D N 1.242 121.625 120.400 -0.028 0.000 2.263 411 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 411 D C 2.090 178.398 176.300 0.014 0.000 0.971 411 D CA 0.597 54.589 54.000 -0.013 0.000 0.867 411 D CB -0.181 40.622 40.800 0.005 0.000 0.929 411 D HN 0.341 nan 8.370 nan 0.000 0.492 412 R N 0.298 120.807 120.500 0.014 0.000 2.057 412 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 412 R C 2.145 178.435 176.300 -0.016 0.000 1.136 412 R CA 1.056 57.170 56.100 0.023 0.000 0.952 412 R CB -0.208 30.110 30.300 0.029 0.000 0.848 412 R HN 0.049 nan 8.270 nan 0.000 0.430 413 A N 1.126 123.935 122.820 -0.018 0.000 2.125 413 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 413 A C 1.863 179.409 177.584 -0.062 0.000 1.156 413 A CA 1.077 53.101 52.037 -0.022 0.000 0.671 413 A CB -0.303 18.688 19.000 -0.017 0.000 0.794 413 A HN 0.206 nan 8.150 nan 0.000 0.459 414 K N -2.012 118.323 120.400 -0.109 0.000 2.362 414 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 414 K C -0.431 175.884 176.600 -0.476 0.000 1.045 414 K CA 1.054 57.177 56.287 -0.273 0.000 0.936 414 K CB -0.144 32.182 32.500 -0.290 0.000 0.747 414 K HN 0.576 nan 8.250 nan 0.000 0.467 415 Y N -0.845 119.447 120.300 -0.013 0.000 2.658 415 Y HA 0.222 4.772 4.550 -0.000 0.000 0.273 415 Y C 0.794 176.715 175.900 0.035 0.000 0.992 415 Y CA -0.300 57.802 58.100 0.003 0.000 1.105 415 Y CB 0.995 39.452 38.460 -0.005 0.000 1.188 415 Y HN 0.147 nan 8.280 nan 0.000 0.616 416 G N 0.274 109.154 108.800 0.133 0.000 2.322 416 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 416 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 416 G C 0.351 175.381 174.900 0.217 0.000 0.992 416 G CA 0.387 45.573 45.100 0.144 0.000 0.624 416 G HN 0.248 nan 8.290 nan 0.000 0.543 417 I N 2.336 122.948 120.570 0.070 0.000 2.691 417 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 417 I C 1.052 177.169 176.117 0.001 0.000 1.143 417 I CA 0.616 61.869 61.300 -0.077 0.000 1.364 417 I CB -0.666 37.094 38.000 -0.401 0.000 1.435 417 I HN 0.162 nan 8.210 nan 0.000 0.551 418 M N 4.752 124.388 119.600 0.059 0.000 2.471 418 M HA 0.220 4.700 4.480 -0.000 0.000 0.309 418 M C 0.997 177.347 176.300 0.084 0.000 1.186 418 M CA -0.473 54.874 55.300 0.078 0.000 1.008 418 M CB 0.994 33.658 32.600 0.106 0.000 1.551 418 M HN 0.298 nan 8.290 nan 0.000 0.477 419 D N 0.503 120.964 120.400 0.101 0.000 2.312 419 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 419 D C 1.261 177.624 176.300 0.104 0.000 0.964 419 D CA 1.043 55.114 54.000 0.118 0.000 0.877 419 D CB -0.132 40.747 40.800 0.133 0.000 0.924 419 D HN 0.614 nan 8.370 nan 0.000 0.515 420 N N 0.254 119.019 118.700 0.107 0.000 2.290 420 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 420 N C 0.493 176.068 175.510 0.108 0.000 1.016 420 N CA -0.256 52.867 53.050 0.120 0.000 0.871 420 N CB -0.041 38.528 38.487 0.138 0.000 0.987 420 N HN 0.002 nan 8.380 nan 0.000 0.431 421 L N 2.317 123.598 121.223 0.097 0.000 2.747 421 L HA -0.024 4.316 4.340 -0.000 0.000 0.286 421 L C -0.714 176.122 176.870 -0.057 0.000 1.216 421 L CA 0.518 55.385 54.840 0.045 0.000 0.930 421 L CB -0.104 41.965 42.059 0.018 0.000 1.216 421 L HN -0.097 nan 8.230 nan 0.000 0.486 422 V N 6.824 126.615 119.914 -0.204 0.000 2.656 422 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 422 V C 0.044 175.873 176.094 -0.442 0.000 1.051 422 V CA -0.866 61.230 62.300 -0.340 0.000 0.893 422 V CB 2.024 33.574 31.823 -0.455 0.000 0.999 422 V HN 0.737 nan 8.190 nan 0.000 0.426 423 R N 3.020 123.357 120.500 -0.272 0.000 2.343 423 R HA 0.462 4.802 4.340 -0.000 0.000 0.320 423 R C -1.951 174.262 176.300 -0.145 0.000 0.956 423 R CA -0.476 55.514 56.100 -0.184 0.000 0.836 423 R CB 1.315 31.532 30.300 -0.138 0.000 1.151 423 R HN 0.574 nan 8.270 nan 0.000 0.450 424 F N 2.278 122.116 119.950 -0.187 0.000 2.403 424 F HA 0.233 4.760 4.527 -0.000 0.000 0.355 424 F C -0.074 175.523 175.800 -0.338 0.000 1.119 424 F CA -0.436 57.396 58.000 -0.280 0.000 1.007 424 F CB 1.739 40.556 39.000 -0.306 0.000 1.194 424 F HN 0.283 nan 8.300 nan 0.000 0.443 425 S N 6.954 122.593 115.700 -0.101 0.000 2.415 425 S HA 0.419 4.889 4.470 -0.000 0.000 0.313 425 S C -0.547 174.158 174.600 0.174 0.000 1.067 425 S CA -0.456 57.815 58.200 0.118 0.000 1.099 425 S CB -0.560 62.735 63.200 0.159 0.000 0.991 425 S HN 0.370 nan 8.310 nan 0.000 0.491 426 F N 3.842 124.117 119.950 0.541 0.000 2.543 426 F HA 0.355 4.882 4.527 -0.000 0.000 0.375 426 F C 1.592 177.595 175.800 0.338 0.000 1.075 426 F CA 0.387 58.671 58.000 0.473 0.000 1.225 426 F CB 0.307 39.500 39.000 0.322 0.000 1.099 426 F HN 0.684 nan 8.300 nan 0.000 0.561 427 G N 1.737 110.791 108.800 0.424 0.000 2.935 427 G HA2 0.209 4.169 3.960 -0.000 0.000 0.157 427 G HA3 0.209 4.169 3.960 -0.000 0.000 0.157 427 G C 0.498 175.555 174.900 0.263 0.000 1.712 427 G CA -0.172 45.095 45.100 0.279 0.000 1.071 427 G HN 0.460 nan 8.290 nan 0.000 0.539 428 V N 0.167 120.192 119.914 0.185 0.000 3.398 428 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 428 V C 0.279 176.454 176.094 0.135 0.000 1.496 428 V CA 0.105 62.494 62.300 0.148 0.000 1.044 428 V CB 0.167 32.044 31.823 0.090 0.000 0.880 428 V HN 0.542 nan 8.190 nan 0.000 0.443 429 E N 0.986 121.274 120.200 0.148 0.000 2.458 429 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 429 E C -0.026 176.652 176.600 0.131 0.000 1.097 429 E CA 0.220 56.695 56.400 0.124 0.000 0.973 429 E CB 0.225 29.999 29.700 0.123 0.000 0.963 429 E HN 0.309 nan 8.360 nan 0.000 0.451 430 D N -0.092 120.371 120.400 0.104 0.000 2.472 430 D HA -0.082 4.558 4.640 -0.000 0.000 0.237 430 D C 0.183 176.569 176.300 0.143 0.000 1.141 430 D CA 0.193 54.262 54.000 0.116 0.000 0.875 430 D CB 0.355 41.205 40.800 0.084 0.000 1.192 430 D HN 0.366 nan 8.370 nan 0.000 0.450 431 F N 2.816 122.773 119.950 0.012 0.000 2.010 431 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 431 F C 1.871 177.665 175.800 -0.010 0.000 1.146 431 F CA 1.708 59.698 58.000 -0.015 0.000 1.181 431 F CB -0.305 38.668 39.000 -0.045 0.000 0.965 431 F HN 0.443 nan 8.300 nan 0.000 0.480 432 D N 0.490 120.879 120.400 -0.018 0.000 2.154 432 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 432 D C 1.957 178.160 176.300 -0.162 0.000 1.003 432 D CA 1.931 55.849 54.000 -0.138 0.000 0.849 432 D CB -0.770 40.041 40.800 0.017 0.000 0.942 432 D HN 0.378 nan 8.370 nan 0.000 0.446 433 D N 0.184 120.546 120.400 -0.064 0.000 2.116 433 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 433 D C 2.447 178.711 176.300 -0.059 0.000 0.998 433 D CA 0.550 54.527 54.000 -0.038 0.000 0.836 433 D CB -0.345 40.461 40.800 0.009 0.000 0.951 433 D HN 0.236 nan 8.370 nan 0.000 0.449 434 L N 0.625 121.801 121.223 -0.080 0.000 2.005 434 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 434 L C 2.555 179.330 176.870 -0.158 0.000 1.072 434 L CA 1.223 56.036 54.840 -0.046 0.000 0.744 434 L CB -0.425 41.650 42.059 0.026 0.000 0.895 434 L HN -0.019 nan 8.230 nan 0.000 0.433 435 K N 0.502 120.654 120.400 -0.414 0.000 2.015 435 K HA -0.286 4.034 4.320 -0.000 0.000 0.216 435 K C 2.123 178.603 176.600 -0.200 0.000 1.052 435 K CA 1.874 57.902 56.287 -0.432 0.000 0.937 435 K CB -0.297 31.765 32.500 -0.731 0.000 0.719 435 K HN 0.262 nan 8.250 nan 0.000 0.446 436 A N 1.279 124.000 122.820 -0.164 0.000 1.927 436 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 436 A C 1.914 179.481 177.584 -0.029 0.000 1.185 436 A CA 2.379 54.372 52.037 -0.074 0.000 0.639 436 A CB -0.988 17.978 19.000 -0.056 0.000 0.820 436 A HN 0.667 nan 8.150 nan 0.000 0.451 437 D N -0.185 120.204 120.400 -0.019 0.000 2.077 437 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 437 D C 1.844 178.187 176.300 0.071 0.000 0.989 437 D CA 1.570 55.586 54.000 0.028 0.000 0.831 437 D CB -0.297 40.531 40.800 0.047 0.000 0.979 437 D HN 0.442 nan 8.370 nan 0.000 0.449 438 I N 0.192 120.810 120.570 0.080 0.000 2.145 438 I HA -0.312 3.858 4.170 -0.000 0.000 0.244 438 I C 2.540 178.735 176.117 0.131 0.000 1.075 438 I CA 0.834 62.230 61.300 0.160 0.000 1.332 438 I CB -0.424 37.604 38.000 0.046 0.000 1.033 438 I HN 0.154 nan 8.210 nan 0.000 0.410 439 L N 0.199 121.442 121.223 0.034 0.000 1.961 439 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 439 L C 2.786 179.700 176.870 0.073 0.000 1.072 439 L CA 1.560 56.422 54.840 0.036 0.000 0.749 439 L CB -0.862 41.207 42.059 0.017 0.000 0.889 439 L HN 0.351 nan 8.230 nan 0.000 0.432 440 Q N 0.410 120.246 119.800 0.059 0.000 2.325 440 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 440 Q C 1.856 177.913 176.000 0.094 0.000 0.988 440 Q CA 2.040 57.879 55.803 0.062 0.000 0.887 440 Q CB -0.030 28.732 28.738 0.040 0.000 0.915 440 Q HN 0.562 nan 8.270 nan 0.000 0.440 441 A N 0.519 123.427 122.820 0.147 0.000 1.861 441 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 441 A C 1.926 179.669 177.584 0.265 0.000 1.199 441 A CA 0.626 52.808 52.037 0.241 0.000 0.613 441 A CB -0.481 18.733 19.000 0.357 0.000 0.846 441 A HN 0.362 nan 8.150 nan 0.000 0.446 442 L N 0.334 121.652 121.223 0.158 0.000 2.821 442 L HA -0.011 4.329 4.340 -0.000 0.000 0.254 442 L C 0.857 177.757 176.870 0.050 0.000 1.151 442 L CA 0.519 55.314 54.840 -0.074 0.000 0.937 442 L CB -0.375 41.392 42.059 -0.488 0.000 1.141 442 L HN 0.272 nan 8.230 nan 0.000 0.425 443 D N -1.846 118.611 120.400 0.095 0.000 2.597 443 D HA 0.018 4.658 4.640 -0.000 0.000 0.261 443 D C 1.954 178.297 176.300 0.073 0.000 1.023 443 D CA 0.446 54.499 54.000 0.087 0.000 0.927 443 D CB 0.354 41.200 40.800 0.076 0.000 1.168 443 D HN -0.032 nan 8.370 nan 0.000 0.491 444 S N 0.139 115.889 115.700 0.082 0.000 2.653 444 S HA 0.085 4.555 4.470 -0.000 0.000 0.233 444 S C 0.602 175.245 174.600 0.072 0.000 0.970 444 S CA 0.457 58.699 58.200 0.071 0.000 0.947 444 S CB -0.365 62.880 63.200 0.075 0.000 0.771 444 S HN 0.236 nan 8.310 nan 0.000 0.538 445 I N 0.000 120.614 120.570 0.073 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.339 61.300 0.064 0.000 1.566 445 I CB 0.000 38.047 38.000 0.078 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494