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 2vr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGXXGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.007 124.234 121.223 0.007 0.000 2.485 2 L HA 0.133 4.472 4.340 -0.002 0.000 0.275 2 L C 0.646 177.525 176.870 0.016 0.000 1.207 2 L CA 0.188 55.036 54.840 0.013 0.000 0.855 2 L CB 0.185 42.252 42.059 0.014 0.000 1.114 2 L HN 0.859 nan 8.230 nan 0.000 0.485 3 D N 1.525 121.938 120.400 0.022 0.000 2.201 3 D HA -0.002 4.637 4.640 -0.002 0.000 0.209 3 D C 0.331 176.645 176.300 0.024 0.000 0.961 3 D CA 1.015 55.028 54.000 0.021 0.000 0.861 3 D CB 0.500 41.314 40.800 0.024 0.000 0.997 3 D HN 0.442 nan 8.370 nan 0.000 0.486 4 K N 0.029 120.448 120.400 0.031 0.000 2.575 4 K HA 0.315 4.634 4.320 -0.002 0.000 0.255 4 K C -1.598 175.022 176.600 0.034 0.000 0.953 4 K CA -0.702 55.603 56.287 0.030 0.000 0.840 4 K CB 1.117 33.638 32.500 0.034 0.000 1.303 4 K HN 0.169 nan 8.250 nan 0.000 0.438 5 I N 0.220 120.804 120.570 0.023 0.000 2.892 5 I HA 0.577 4.746 4.170 -0.002 0.000 0.306 5 I C -1.040 175.080 176.117 0.006 0.000 1.078 5 I CA -1.111 60.200 61.300 0.018 0.000 1.032 5 I CB 2.214 40.228 38.000 0.024 0.000 1.229 5 I HN 0.164 nan 8.210 nan 0.000 0.435 6 V N 5.457 125.366 119.914 -0.009 0.000 2.406 6 V HA 0.327 4.446 4.120 -0.002 0.000 0.272 6 V C 0.297 176.398 176.094 0.011 0.000 1.043 6 V CA -0.279 62.016 62.300 -0.010 0.000 0.915 6 V CB 1.091 32.887 31.823 -0.045 0.000 0.988 6 V HN 0.489 nan 8.190 nan 0.000 0.466 7 I N 4.841 125.415 120.570 0.007 0.000 2.294 7 I HA 0.300 4.469 4.170 -0.002 0.000 0.295 7 I C 0.922 177.028 176.117 -0.018 0.000 1.098 7 I CA 0.141 61.418 61.300 -0.038 0.000 1.277 7 I CB 0.899 38.841 38.000 -0.097 0.000 1.434 7 I HN 0.680 nan 8.210 nan 0.000 0.498 8 A N 6.394 129.213 122.820 -0.001 0.000 3.157 8 A HA 0.434 4.753 4.320 -0.002 0.000 0.276 8 A C 0.063 177.621 177.584 -0.044 0.000 1.524 8 A CA -0.067 51.982 52.037 0.019 0.000 1.236 8 A CB -0.449 18.601 19.000 0.084 0.000 1.173 8 A HN 0.761 nan 8.150 nan 0.000 0.595 9 N N 0.206 118.828 118.700 -0.129 0.000 3.405 9 N HA 0.328 5.067 4.740 -0.002 0.000 0.292 9 N C -1.142 174.096 175.510 -0.453 0.000 1.456 9 N CA -0.335 52.522 53.050 -0.322 0.000 0.861 9 N CB 1.055 39.384 38.487 -0.263 0.000 1.643 9 N HN 0.672 nan 8.380 nan 0.000 0.474 10 R N -0.700 119.472 120.500 -0.547 0.000 2.810 10 R HA 0.732 5.071 4.340 -0.002 0.000 0.266 10 R C 0.628 176.631 176.300 -0.494 0.000 1.061 10 R CA -0.031 55.772 56.100 -0.495 0.000 0.943 10 R CB 0.232 30.101 30.300 -0.718 0.000 1.237 10 R HN 0.706 nan 8.270 nan 0.000 0.459 11 G N 1.105 109.589 108.800 -0.527 0.000 2.596 11 G HA2 -0.488 3.471 3.960 -0.002 0.000 0.295 11 G HA3 -0.488 3.471 3.960 -0.002 0.000 0.295 11 G C 0.720 175.187 174.900 -0.722 0.000 1.240 11 G CA 1.137 45.589 45.100 -1.080 0.000 0.985 11 G HN 1.006 nan 8.290 nan 0.000 0.555 12 E N -0.234 119.709 120.200 -0.429 0.000 2.077 12 E HA 0.025 4.374 4.350 -0.002 0.000 0.193 12 E C 2.484 178.974 176.600 -0.183 0.000 0.989 12 E CA 2.121 58.450 56.400 -0.118 0.000 0.800 12 E CB -0.193 29.508 29.700 0.000 0.000 0.746 12 E HN 0.781 nan 8.360 nan 0.000 0.452 13 I N 0.852 121.268 120.570 -0.256 0.000 2.439 13 I HA 0.021 4.190 4.170 -0.002 0.000 0.251 13 I C 2.179 178.055 176.117 -0.401 0.000 1.139 13 I CA 1.114 62.226 61.300 -0.314 0.000 1.438 13 I CB -0.686 36.932 38.000 -0.637 0.000 1.085 13 I HN 0.244 nan 8.210 nan 0.000 0.427 14 A N 0.144 122.653 122.820 -0.518 0.000 1.902 14 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 14 A C 2.232 179.501 177.584 -0.525 0.000 1.181 14 A CA 1.893 53.502 52.037 -0.713 0.000 0.623 14 A CB -1.112 17.094 19.000 -1.324 0.000 0.818 14 A HN 0.471 nan 8.150 nan 0.000 0.443 15 L N -0.207 120.819 121.223 -0.330 0.000 2.046 15 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 15 L C 2.413 179.217 176.870 -0.110 0.000 1.077 15 L CA 2.484 57.257 54.840 -0.111 0.000 0.747 15 L CB -0.675 41.361 42.059 -0.038 0.000 0.896 15 L HN 0.434 nan 8.230 nan 0.000 0.432 16 R N 0.089 120.511 120.500 -0.130 0.000 2.094 16 R HA -0.171 4.168 4.340 -0.002 0.000 0.239 16 R C 2.149 178.378 176.300 -0.118 0.000 1.137 16 R CA 2.380 58.430 56.100 -0.084 0.000 0.943 16 R CB -0.851 29.429 30.300 -0.034 0.000 0.850 16 R HN 0.513 nan 8.270 nan 0.000 0.433 17 I N 0.321 120.758 120.570 -0.222 0.000 2.394 17 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 17 I C 2.245 178.266 176.117 -0.160 0.000 1.136 17 I CA 0.824 61.964 61.300 -0.267 0.000 1.425 17 I CB -0.210 37.503 38.000 -0.479 0.000 1.079 17 I HN 0.246 nan 8.210 nan 0.000 0.425 18 L N 0.773 121.917 121.223 -0.132 0.000 2.046 18 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 18 L C 2.685 179.536 176.870 -0.033 0.000 1.077 18 L CA 1.602 56.408 54.840 -0.057 0.000 0.747 18 L CB -0.258 41.797 42.059 -0.007 0.000 0.896 18 L HN 0.068 nan 8.230 nan 0.000 0.432 19 R N -0.203 120.277 120.500 -0.033 0.000 2.092 19 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 19 R C 2.374 178.666 176.300 -0.013 0.000 1.119 19 R CA 1.166 57.258 56.100 -0.014 0.000 0.970 19 R CB -0.587 29.709 30.300 -0.007 0.000 0.864 19 R HN 0.544 nan 8.270 nan 0.000 0.440 20 A N 0.655 123.460 122.820 -0.024 0.000 1.902 20 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 20 A C 2.346 179.924 177.584 -0.010 0.000 1.181 20 A CA 1.513 53.541 52.037 -0.015 0.000 0.623 20 A CB -0.862 18.124 19.000 -0.024 0.000 0.818 20 A HN 0.451 nan 8.150 nan 0.000 0.443 21 C N -0.524 118.766 119.300 -0.016 0.000 2.436 21 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 21 C C 2.706 177.696 174.990 -0.001 0.000 1.241 21 C CA 1.216 60.230 59.018 -0.006 0.000 1.721 21 C CB -1.062 26.672 27.740 -0.009 0.000 2.043 21 C HN 0.597 nan 8.230 nan 0.000 0.472 22 K N 0.736 121.135 120.400 -0.002 0.000 2.063 22 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 22 K C 1.901 178.503 176.600 0.003 0.000 1.048 22 K CA 1.578 57.866 56.287 0.002 0.000 0.928 22 K CB -0.347 32.154 32.500 0.002 0.000 0.713 22 K HN 0.608 nan 8.250 nan 0.000 0.442 23 E N 0.569 120.771 120.200 0.003 0.000 2.118 23 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 23 E C 1.593 178.196 176.600 0.005 0.000 0.992 23 E CA 0.899 57.302 56.400 0.005 0.000 0.804 23 E CB 0.021 29.724 29.700 0.006 0.000 0.741 23 E HN 0.242 nan 8.360 nan 0.000 0.458 24 L N -0.720 120.505 121.223 0.004 0.000 2.611 24 L HA 0.199 4.538 4.340 -0.002 0.000 0.229 24 L C 1.232 178.105 176.870 0.005 0.000 1.137 24 L CA 0.186 55.029 54.840 0.005 0.000 0.901 24 L CB 0.381 42.443 42.059 0.005 0.000 1.098 24 L HN 0.244 nan 8.230 nan 0.000 0.456 25 G N 0.884 109.687 108.800 0.005 0.000 2.155 25 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.257 25 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.257 25 G C 0.326 175.230 174.900 0.007 0.000 0.983 25 G CA -0.073 45.031 45.100 0.006 0.000 0.676 25 G HN 0.320 nan 8.290 nan 0.000 0.528 26 I N 0.627 121.201 120.570 0.007 0.000 2.529 26 I HA 0.197 4.366 4.170 -0.002 0.000 0.284 26 I C 0.938 177.061 176.117 0.010 0.000 1.082 26 I CA -0.163 61.143 61.300 0.009 0.000 1.406 26 I CB 0.781 38.787 38.000 0.010 0.000 1.405 26 I HN 0.004 nan 8.210 nan 0.000 0.548 27 K N 4.176 124.584 120.400 0.012 0.000 2.270 27 K HA 0.271 4.590 4.320 -0.002 0.000 0.276 27 K C -0.043 176.566 176.600 0.014 0.000 1.023 27 K CA -0.367 55.928 56.287 0.013 0.000 0.955 27 K CB 0.838 33.347 32.500 0.015 0.000 0.975 27 K HN 0.645 nan 8.250 nan 0.000 0.471 28 T N -1.593 112.969 114.554 0.015 0.000 2.824 28 T HA 0.443 4.792 4.350 -0.002 0.000 0.280 28 T C -0.271 174.444 174.700 0.025 0.000 0.995 28 T CA -0.930 61.182 62.100 0.020 0.000 1.009 28 T CB 1.176 70.058 68.868 0.024 0.000 0.955 28 T HN 0.139 nan 8.240 nan 0.000 0.452 29 V N 2.371 122.302 119.914 0.028 0.000 2.349 29 V HA 0.654 4.773 4.120 -0.002 0.000 0.284 29 V C 0.343 176.474 176.094 0.061 0.000 1.014 29 V CA -1.056 61.263 62.300 0.032 0.000 0.826 29 V CB 0.965 32.795 31.823 0.011 0.000 1.009 29 V HN 1.231 nan 8.190 nan 0.000 0.431 30 A N 5.500 128.374 122.820 0.091 0.000 2.316 30 A HA 0.654 4.973 4.320 -0.002 0.000 0.311 30 A C 0.043 177.741 177.584 0.191 0.000 1.339 30 A CA -0.398 51.739 52.037 0.168 0.000 0.960 30 A CB 0.438 19.490 19.000 0.086 0.000 1.152 30 A HN 1.195 nan 8.150 nan 0.000 0.547 31 V N 2.412 122.414 119.914 0.147 0.000 2.498 31 V HA 0.785 4.904 4.120 -0.002 0.000 0.279 31 V C -0.339 175.837 176.094 0.137 0.000 1.048 31 V CA -0.215 62.113 62.300 0.046 0.000 0.967 31 V CB 0.116 31.915 31.823 -0.039 0.000 0.988 31 V HN 1.082 nan 8.190 nan 0.000 0.473 32 H N 1.469 120.501 119.070 -0.063 0.000 3.037 32 H HA 0.781 5.335 4.556 -0.002 0.000 0.355 32 H C -0.207 174.980 175.328 -0.236 0.000 1.263 32 H CA -0.214 55.800 56.048 -0.056 0.000 1.129 32 H CB 1.092 30.870 29.762 0.026 0.000 1.861 32 H HN 0.923 nan 8.280 nan 0.000 0.546 33 S N 0.339 115.921 115.700 -0.196 0.000 2.632 33 S HA 0.119 4.588 4.470 -0.002 0.000 0.267 33 S C 1.325 175.963 174.600 0.064 0.000 1.276 33 S CA -0.108 57.988 58.200 -0.174 0.000 0.998 33 S CB 0.997 64.147 63.200 -0.083 0.000 0.953 33 S HN 1.071 nan 8.310 nan 0.000 0.547 34 S N 1.112 116.810 115.700 -0.002 0.000 2.419 34 S HA -0.102 4.367 4.470 -0.002 0.000 0.235 34 S C 1.751 176.415 174.600 0.107 0.000 1.019 34 S CA 0.772 59.003 58.200 0.052 0.000 0.982 34 S CB -1.094 62.099 63.200 -0.012 0.000 0.789 34 S HN 1.189 nan 8.310 nan 0.000 0.490 35 A N 0.734 123.627 122.820 0.122 0.000 2.208 35 A HA 0.167 4.486 4.320 -0.002 0.000 0.209 35 A C 1.145 178.887 177.584 0.263 0.000 1.161 35 A CA 0.713 52.864 52.037 0.191 0.000 0.782 35 A CB -0.077 19.053 19.000 0.217 0.000 0.816 35 A HN 0.422 nan 8.150 nan 0.000 0.477 36 D N -1.030 119.526 120.400 0.260 0.000 2.538 36 D HA 0.161 4.800 4.640 -0.002 0.000 0.231 36 D C 1.379 177.715 176.300 0.060 0.000 1.229 36 D CA -0.097 54.040 54.000 0.229 0.000 0.828 36 D CB 0.087 41.042 40.800 0.259 0.000 1.035 36 D HN 0.327 nan 8.370 nan 0.000 0.495 37 R N 0.336 120.869 120.500 0.054 0.000 2.159 37 R HA -0.074 4.265 4.340 -0.002 0.000 0.237 37 R C 0.221 176.452 176.300 -0.114 0.000 1.131 37 R CA 0.947 56.975 56.100 -0.120 0.000 0.982 37 R CB 0.209 30.527 30.300 0.029 0.000 0.868 37 R HN 0.039 nan 8.270 nan 0.000 0.453 38 D N 0.115 120.544 120.400 0.048 0.000 2.501 38 D HA 0.114 4.753 4.640 -0.002 0.000 0.226 38 D C -0.061 176.361 176.300 0.204 0.000 1.198 38 D CA -0.030 54.051 54.000 0.136 0.000 0.830 38 D CB 0.282 41.234 40.800 0.254 0.000 1.014 38 D HN 0.097 nan 8.370 nan 0.000 0.496 39 L N 0.922 122.185 121.223 0.066 0.000 2.485 39 L HA -0.009 4.330 4.340 -0.002 0.000 0.275 39 L C 1.918 178.767 176.870 -0.035 0.000 1.207 39 L CA -0.174 54.673 54.840 0.013 0.000 0.855 39 L CB 0.917 42.944 42.059 -0.054 0.000 1.114 39 L HN -0.212 nan 8.230 nan 0.000 0.485 40 K N 2.083 122.512 120.400 0.048 0.000 2.044 40 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 40 K C 2.135 178.715 176.600 -0.033 0.000 1.049 40 K CA 2.019 58.315 56.287 0.015 0.000 0.927 40 K CB -0.197 32.346 32.500 0.072 0.000 0.713 40 K HN 0.756 nan 8.250 nan 0.000 0.443 41 H N -0.858 118.179 119.070 -0.055 0.000 2.423 41 H HA -0.017 4.538 4.556 -0.002 0.000 0.297 41 H C 1.742 177.030 175.328 -0.067 0.000 1.075 41 H CA 1.442 57.449 56.048 -0.068 0.000 1.342 41 H CB -0.422 29.285 29.762 -0.093 0.000 1.395 41 H HN 0.034 nan 8.280 nan 0.000 0.530 42 V N 1.847 121.241 119.914 -0.867 0.000 2.343 42 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 42 V C 2.991 178.912 176.094 -0.290 0.000 1.051 42 V CA 1.547 63.482 62.300 -0.608 0.000 1.036 42 V CB -0.549 30.891 31.823 -0.638 0.000 0.654 42 V HN 0.295 nan 8.190 nan 0.000 0.451 43 L N -0.944 120.149 121.223 -0.216 0.000 2.376 43 L HA -0.034 4.305 4.340 -0.002 0.000 0.219 43 L C 2.019 178.830 176.870 -0.098 0.000 1.133 43 L CA 0.953 55.711 54.840 -0.137 0.000 0.816 43 L CB -0.283 41.701 42.059 -0.124 0.000 0.933 43 L HN 0.307 nan 8.230 nan 0.000 0.449 44 L N -0.785 120.387 121.223 -0.086 0.000 2.513 44 L HA 0.245 4.584 4.340 -0.002 0.000 0.222 44 L C 1.410 178.262 176.870 -0.030 0.000 1.096 44 L CA -0.427 54.386 54.840 -0.046 0.000 0.857 44 L CB -0.106 41.940 42.059 -0.023 0.000 1.026 44 L HN 0.103 nan 8.230 nan 0.000 0.469 45 A N 0.082 122.879 122.820 -0.038 0.000 2.406 45 A HA 0.037 4.356 4.320 -0.002 0.000 0.243 45 A C 0.686 178.264 177.584 -0.009 0.000 1.082 45 A CA -0.221 51.811 52.037 -0.010 0.000 0.786 45 A CB 0.259 19.257 19.000 -0.002 0.000 1.029 45 A HN 0.136 nan 8.150 nan 0.000 0.495 46 D N 0.204 120.606 120.400 0.003 0.000 2.084 46 D HA -0.019 4.620 4.640 -0.002 0.000 0.196 46 D C 0.256 176.559 176.300 0.005 0.000 0.985 46 D CA 1.411 55.413 54.000 0.003 0.000 0.826 46 D CB 0.160 40.965 40.800 0.008 0.000 0.978 46 D HN 0.730 nan 8.370 nan 0.000 0.456 47 E N -0.479 119.727 120.200 0.011 0.000 2.266 47 E HA 0.419 4.768 4.350 -0.002 0.000 0.268 47 E C -0.628 175.989 176.600 0.028 0.000 0.879 47 E CA -0.513 55.896 56.400 0.016 0.000 0.762 47 E CB 2.469 32.178 29.700 0.015 0.000 1.199 47 E HN -0.014 nan 8.360 nan 0.000 0.422 48 T N -1.429 113.149 114.554 0.041 0.000 2.861 48 T HA 0.644 4.993 4.350 -0.002 0.000 0.287 48 T C -0.733 174.020 174.700 0.089 0.000 1.003 48 T CA -0.680 61.477 62.100 0.095 0.000 0.977 48 T CB 1.164 70.097 68.868 0.108 0.000 0.996 48 T HN 0.138 nan 8.240 nan 0.000 0.448 49 V N 2.274 122.219 119.914 0.051 0.000 2.638 49 V HA 0.525 4.644 4.120 -0.002 0.000 0.306 49 V C -0.036 175.861 176.094 -0.329 0.000 1.052 49 V CA -1.110 61.143 62.300 -0.079 0.000 0.885 49 V CB 1.670 33.447 31.823 -0.076 0.000 0.999 49 V HN 1.256 nan 8.190 nan 0.000 0.424 50 C N 6.804 125.875 119.300 -0.381 0.000 2.265 50 C HA 0.548 5.007 4.460 -0.002 0.000 0.332 50 C C 1.505 176.279 174.990 -0.360 0.000 1.248 50 C CA -0.435 58.217 59.018 -0.610 0.000 1.727 50 C CB -0.961 26.557 27.740 -0.369 0.000 2.348 50 C HN 0.914 nan 8.230 nan 0.000 0.519 51 I N 4.142 124.480 120.570 -0.386 0.000 3.956 51 I HA 0.548 4.717 4.170 -0.002 0.000 0.333 51 I C 0.755 176.729 176.117 -0.240 0.000 1.302 51 I CA 0.414 61.549 61.300 -0.275 0.000 1.122 51 I CB -0.351 37.481 38.000 -0.281 0.000 1.013 51 I HN 0.791 nan 8.210 nan 0.000 0.405 52 G N 1.670 110.325 108.800 -0.243 0.000 2.356 52 G HA2 0.169 4.128 3.960 -0.002 0.000 0.300 52 G HA3 0.169 4.128 3.960 -0.002 0.000 0.300 52 G C -3.311 171.486 174.900 -0.172 0.000 1.331 52 G CA -0.731 44.260 45.100 -0.182 0.000 0.905 52 G HN -0.066 nan 8.290 nan 0.000 0.587 53 P HA 0.390 nan 4.420 nan 0.000 0.275 53 P C 1.291 178.500 177.300 -0.151 0.000 1.270 53 P CA 0.752 63.774 63.100 -0.130 0.000 0.791 53 P CB 0.679 32.310 31.700 -0.115 0.000 1.089 54 A N 0.501 123.187 122.820 -0.223 0.000 1.884 54 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 54 A C -1.107 176.357 177.584 -0.200 0.000 1.197 54 A CA 1.632 53.474 52.037 -0.325 0.000 0.637 54 A CB -2.697 15.697 19.000 -1.010 0.000 0.827 54 A HN 0.549 nan 8.150 nan 0.000 0.450 55 P HA 0.195 nan 4.420 nan 0.000 0.268 55 P C 0.596 177.940 177.300 0.075 0.000 1.204 55 P CA 0.272 63.341 63.100 -0.052 0.000 0.768 55 P CB 0.949 32.627 31.700 -0.037 0.000 0.842 56 S N 1.786 117.621 115.700 0.225 0.000 2.374 56 S HA -0.158 4.311 4.470 -0.002 0.000 0.227 56 S C 1.883 176.555 174.600 0.119 0.000 1.037 56 S CA 1.313 59.690 58.200 0.295 0.000 1.024 56 S CB -0.812 62.683 63.200 0.492 0.000 0.861 56 S HN 0.425 nan 8.310 nan 0.000 0.456 57 V N 1.400 121.370 119.914 0.094 0.000 2.469 57 V HA -0.128 3.991 4.120 -0.002 0.000 0.251 57 V C 1.828 177.918 176.094 -0.006 0.000 1.064 57 V CA 1.688 64.017 62.300 0.049 0.000 1.066 57 V CB -0.269 31.581 31.823 0.044 0.000 0.667 57 V HN 0.312 nan 8.190 nan 0.000 0.461 58 K N -0.622 119.758 120.400 -0.034 0.000 2.358 58 K HA 0.182 4.501 4.320 -0.002 0.000 0.197 58 K C 1.483 177.997 176.600 -0.143 0.000 1.025 58 K CA 0.820 57.062 56.287 -0.075 0.000 1.104 58 K CB 0.662 33.121 32.500 -0.068 0.000 0.855 58 K HN 0.737 nan 8.250 nan 0.000 0.531 59 S N -1.034 114.552 115.700 -0.190 0.000 3.316 59 S HA 0.062 4.531 4.470 -0.002 0.000 0.174 59 S C 1.504 175.823 174.600 -0.468 0.000 0.734 59 S CA -0.269 57.686 58.200 -0.407 0.000 0.861 59 S CB -0.621 62.229 63.200 -0.584 0.000 1.009 59 S HN 0.085 nan 8.310 nan 0.000 0.728 60 Y N 2.104 122.240 120.300 -0.275 0.000 2.583 60 Y HA 0.422 4.970 4.550 -0.003 0.000 0.293 60 Y C 1.664 177.349 175.900 -0.357 0.000 1.157 60 Y CA 0.209 57.998 58.100 -0.518 0.000 1.315 60 Y CB -0.462 37.242 38.460 -1.261 0.000 1.021 60 Y HN 0.212 nan 8.280 nan 0.000 0.536 61 L N -0.658 120.523 121.223 -0.069 0.000 2.693 61 L HA 0.144 4.483 4.340 -0.002 0.000 0.235 61 L C 0.559 177.375 176.870 -0.091 0.000 1.127 61 L CA -0.149 54.666 54.840 -0.043 0.000 0.914 61 L CB 0.009 42.111 42.059 0.071 0.000 1.193 61 L HN -0.030 nan 8.230 nan 0.000 0.502 62 N N 1.732 120.363 118.700 -0.115 0.000 2.466 62 N HA 0.108 4.847 4.740 -0.002 0.000 0.263 62 N C 1.036 176.499 175.510 -0.078 0.000 1.178 62 N CA 0.240 53.236 53.050 -0.089 0.000 0.983 62 N CB 0.464 38.885 38.487 -0.109 0.000 1.331 62 N HN 0.212 nan 8.380 nan 0.000 0.500 63 I N 4.212 124.762 120.570 -0.034 0.000 2.127 63 I HA -0.191 3.978 4.170 -0.002 0.000 0.241 63 I C -0.669 175.508 176.117 0.099 0.000 1.075 63 I CA 0.996 62.335 61.300 0.065 0.000 1.334 63 I CB -1.010 37.091 38.000 0.168 0.000 1.040 63 I HN 0.395 nan 8.210 nan 0.000 0.405 64 P HA -0.193 nan 4.420 nan 0.000 0.216 64 P C 1.419 178.727 177.300 0.013 0.000 1.150 64 P CA 1.884 65.009 63.100 0.042 0.000 0.843 64 P CB -0.041 31.672 31.700 0.022 0.000 0.787 65 A N -0.975 121.832 122.820 -0.021 0.000 1.898 65 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 65 A C 2.171 179.720 177.584 -0.059 0.000 1.181 65 A CA 1.322 53.325 52.037 -0.057 0.000 0.620 65 A CB -1.537 17.402 19.000 -0.100 0.000 0.819 65 A HN 0.121 nan 8.150 nan 0.000 0.442 66 I N -0.308 120.240 120.570 -0.038 0.000 2.315 66 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 66 I C 2.168 178.272 176.117 -0.022 0.000 1.117 66 I CA 1.006 62.295 61.300 -0.019 0.000 1.404 66 I CB -0.165 37.854 38.000 0.031 0.000 1.071 66 I HN 0.296 nan 8.210 nan 0.000 0.419 67 I N -0.507 120.072 120.570 0.016 0.000 2.353 67 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 67 I C 2.589 178.664 176.117 -0.070 0.000 1.119 67 I CA 0.885 62.157 61.300 -0.047 0.000 1.417 67 I CB -0.277 37.766 38.000 0.072 0.000 1.078 67 I HN 0.114 nan 8.210 nan 0.000 0.421 68 S N 0.833 116.521 115.700 -0.020 0.000 2.359 68 S HA -0.221 4.248 4.470 -0.002 0.000 0.224 68 S C 2.285 176.860 174.600 -0.041 0.000 1.035 68 S CA 1.562 59.755 58.200 -0.012 0.000 1.018 68 S CB -0.331 62.861 63.200 -0.014 0.000 0.876 68 S HN 0.542 nan 8.310 nan 0.000 0.448 69 A N 1.612 124.389 122.820 -0.071 0.000 1.892 69 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 69 A C 2.374 179.898 177.584 -0.101 0.000 1.188 69 A CA 2.075 54.065 52.037 -0.078 0.000 0.631 69 A CB -1.331 17.618 19.000 -0.085 0.000 0.822 69 A HN 0.561 nan 8.150 nan 0.000 0.447 70 A N -0.315 122.379 122.820 -0.210 0.000 1.873 70 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 70 A C 1.941 179.444 177.584 -0.135 0.000 1.193 70 A CA 1.912 53.727 52.037 -0.370 0.000 0.629 70 A CB -0.750 17.615 19.000 -1.059 0.000 0.826 70 A HN 0.661 nan 8.150 nan 0.000 0.447 71 E N -0.934 119.264 120.200 -0.004 0.000 2.058 71 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 71 E C 1.952 178.619 176.600 0.112 0.000 0.997 71 E CA 1.340 57.874 56.400 0.222 0.000 0.801 71 E CB -0.245 29.580 29.700 0.208 0.000 0.746 71 E HN 0.716 nan 8.360 nan 0.000 0.450 72 I N 1.035 121.632 120.570 0.046 0.000 2.617 72 I HA -0.163 4.006 4.170 -0.002 0.000 0.256 72 I C 2.186 178.320 176.117 0.028 0.000 1.167 72 I CA 1.270 62.589 61.300 0.031 0.000 1.469 72 I CB 0.088 38.093 38.000 0.009 0.000 1.098 72 I HN 0.144 nan 8.210 nan 0.000 0.436 73 T N -2.352 112.215 114.554 0.022 0.000 3.100 73 T HA 0.196 4.545 4.350 -0.002 0.000 0.253 73 T C 1.479 176.204 174.700 0.043 0.000 1.118 73 T CA 0.389 62.502 62.100 0.022 0.000 1.058 73 T CB 0.043 68.915 68.868 0.006 0.000 0.953 73 T HN 0.508 nan 8.240 nan 0.000 0.515 74 G N 1.457 110.301 108.800 0.074 0.000 2.198 74 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.260 74 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.260 74 G C 0.266 175.236 174.900 0.116 0.000 1.025 74 G CA -0.048 45.112 45.100 0.099 0.000 0.769 74 G HN 1.150 nan 8.290 nan 0.000 0.507 75 A N -0.853 122.037 122.820 0.117 0.000 2.366 75 A HA 0.734 5.053 4.320 -0.002 0.000 0.249 75 A C 1.644 179.377 177.584 0.248 0.000 1.084 75 A CA 0.653 52.754 52.037 0.106 0.000 0.794 75 A CB 1.010 20.013 19.000 0.005 0.000 1.034 75 A HN 1.653 nan 8.150 nan 0.000 0.491 76 V N -2.323 117.710 119.914 0.199 0.000 3.605 76 V HA 0.645 4.764 4.120 -0.002 0.000 0.284 76 V C 0.452 176.709 176.094 0.271 0.000 1.386 76 V CA 0.917 63.368 62.300 0.252 0.000 1.053 76 V CB -0.894 30.997 31.823 0.113 0.000 0.857 76 V HN 1.857 nan 8.190 nan 0.000 0.436 77 A N 0.058 122.982 122.820 0.175 0.000 2.601 77 A HA 0.839 5.158 4.320 -0.002 0.000 0.291 77 A C -1.441 176.154 177.584 0.017 0.000 1.075 77 A CA -0.587 51.510 52.037 0.100 0.000 0.671 77 A CB 1.400 20.428 19.000 0.047 0.000 1.277 77 A HN 0.323 nan 8.150 nan 0.000 0.417 78 I N 1.770 122.335 120.570 -0.007 0.000 2.512 78 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 78 I C -1.012 175.060 176.117 -0.075 0.000 1.069 78 I CA -0.498 60.796 61.300 -0.010 0.000 1.056 78 I CB 1.961 39.989 38.000 0.046 0.000 1.229 78 I HN 0.753 nan 8.210 nan 0.000 0.429 79 H N 8.829 127.824 119.070 -0.124 0.000 2.640 79 H HA 0.328 4.882 4.556 -0.002 0.000 0.297 79 H C -2.031 173.212 175.328 -0.142 0.000 1.073 79 H CA -2.170 53.766 56.048 -0.187 0.000 1.305 79 H CB 1.876 31.544 29.762 -0.157 0.000 1.404 79 H HN 0.331 nan 8.280 nan 0.000 0.459 80 P HA 0.098 nan 4.420 nan 0.000 0.255 80 P C 0.817 178.194 177.300 0.128 0.000 1.248 80 P CA 0.910 64.093 63.100 0.138 0.000 0.807 80 P CB 0.749 32.548 31.700 0.165 0.000 1.150 81 G N 1.076 109.993 108.800 0.195 0.000 2.566 81 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.280 81 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.280 81 G C -0.559 174.353 174.900 0.020 0.000 1.225 81 G CA 0.445 45.509 45.100 -0.059 0.000 0.966 81 G HN 0.439 nan 8.290 nan 0.000 0.560 82 Y N -1.286 119.038 120.300 0.040 0.000 2.621 82 Y HA 0.715 5.264 4.550 -0.002 0.000 0.334 82 Y C 1.101 176.983 175.900 -0.030 0.000 1.074 82 Y CA -0.458 57.652 58.100 0.018 0.000 1.149 82 Y CB 0.636 39.094 38.460 -0.003 0.000 1.302 82 Y HN 2.553 nan 8.280 nan 0.000 0.501 83 G N 1.065 109.990 108.800 0.209 0.000 2.575 83 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.267 83 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.267 83 G C 0.197 175.091 174.900 -0.011 0.000 1.264 83 G CA 0.491 45.565 45.100 -0.043 0.000 0.935 83 G HN 1.250 nan 8.290 nan 0.000 0.568 84 F N -1.602 118.387 119.950 0.065 0.000 3.198 84 F HA -0.327 4.199 4.527 -0.002 0.000 0.262 84 F C 2.335 178.150 175.800 0.025 0.000 1.473 84 F CA 2.255 60.275 58.000 0.034 0.000 1.744 84 F CB -1.129 37.868 39.000 -0.006 0.000 0.563 84 F HN 0.409 nan 8.300 nan 0.000 0.395 85 L N 0.490 121.842 121.223 0.215 0.000 2.653 85 L HA 0.097 4.436 4.340 -0.002 0.000 0.231 85 L C 1.923 178.958 176.870 0.275 0.000 1.153 85 L CA 0.590 55.476 54.840 0.077 0.000 0.933 85 L CB -0.425 41.381 42.059 -0.422 0.000 1.175 85 L HN 0.537 nan 8.230 nan 0.000 0.473 86 S N -0.621 115.246 115.700 0.278 0.000 2.402 86 S HA -0.092 4.377 4.470 -0.002 0.000 0.229 86 S C 1.381 176.188 174.600 0.345 0.000 1.021 86 S CA 0.703 59.111 58.200 0.347 0.000 0.974 86 S CB -0.043 63.296 63.200 0.231 0.000 0.800 86 S HN 0.402 nan 8.310 nan 0.000 0.484 87 E N 1.725 122.059 120.200 0.223 0.000 2.419 87 E HA 0.216 4.565 4.350 -0.002 0.000 0.190 87 E C -0.396 176.280 176.600 0.127 0.000 1.040 87 E CA -0.174 56.321 56.400 0.159 0.000 0.900 87 E CB -0.250 29.508 29.700 0.097 0.000 1.054 87 E HN 0.454 nan 8.360 nan 0.000 0.462 88 N N 1.196 119.997 118.700 0.169 0.000 2.437 88 N HA 0.148 4.887 4.740 -0.002 0.000 0.243 88 N C 0.672 176.222 175.510 0.067 0.000 1.041 88 N CA 0.045 53.175 53.050 0.134 0.000 0.940 88 N CB 1.310 39.904 38.487 0.179 0.000 1.133 88 N HN -0.030 nan 8.380 nan 0.000 0.506 89 A N 4.580 127.405 122.820 0.009 0.000 1.877 89 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 89 A C 1.831 179.369 177.584 -0.077 0.000 1.186 89 A CA 1.249 53.246 52.037 -0.066 0.000 0.620 89 A CB -0.305 18.672 19.000 -0.040 0.000 0.822 89 A HN 0.681 nan 8.150 nan 0.000 0.443 90 N N -0.885 117.813 118.700 -0.003 0.000 2.137 90 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 90 N C 1.392 176.918 175.510 0.027 0.000 1.017 90 N CA 1.675 54.732 53.050 0.013 0.000 0.859 90 N CB -0.645 37.874 38.487 0.052 0.000 1.002 90 N HN 0.648 nan 8.380 nan 0.000 0.428 91 F N 1.185 121.087 119.950 -0.081 0.000 2.084 91 F HA -0.046 4.481 4.527 -0.001 0.000 0.296 91 F C 2.188 177.881 175.800 -0.178 0.000 1.111 91 F CA 1.315 59.274 58.000 -0.069 0.000 1.224 91 F CB -0.258 38.743 39.000 0.001 0.000 0.991 91 F HN 0.034 nan 8.300 nan 0.000 0.471 92 A N 0.108 122.520 122.820 -0.680 0.000 1.917 92 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 92 A C 2.183 179.390 177.584 -0.628 0.000 1.182 92 A CA 2.137 53.450 52.037 -1.206 0.000 0.633 92 A CB -1.139 16.971 19.000 -1.483 0.000 0.819 92 A HN 0.637 nan 8.150 nan 0.000 0.448 93 E N -0.679 119.295 120.200 -0.378 0.000 2.072 93 E HA -0.222 4.127 4.350 -0.002 0.000 0.191 93 E C 2.225 178.726 176.600 -0.165 0.000 0.985 93 E CA 1.207 57.478 56.400 -0.216 0.000 0.801 93 E CB -0.144 29.474 29.700 -0.136 0.000 0.750 93 E HN 0.755 nan 8.360 nan 0.000 0.452 94 Q N -0.138 119.565 119.800 -0.161 0.000 2.167 94 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 94 Q C 2.312 178.258 176.000 -0.090 0.000 0.970 94 Q CA 1.173 56.924 55.803 -0.087 0.000 0.855 94 Q CB 0.202 28.928 28.738 -0.019 0.000 0.911 94 Q HN 0.227 nan 8.270 nan 0.000 0.438 95 V N 1.418 121.193 119.914 -0.233 0.000 2.295 95 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 95 V C 2.176 178.279 176.094 0.017 0.000 1.049 95 V CA 1.764 63.995 62.300 -0.115 0.000 1.024 95 V CB -0.431 31.233 31.823 -0.265 0.000 0.648 95 V HN 0.330 nan 8.190 nan 0.000 0.447 96 E N -0.129 120.029 120.200 -0.070 0.000 2.077 96 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 96 E C 2.385 178.954 176.600 -0.051 0.000 0.989 96 E CA 0.966 57.337 56.400 -0.048 0.000 0.800 96 E CB -0.315 29.338 29.700 -0.078 0.000 0.746 96 E HN 0.460 nan 8.360 nan 0.000 0.452 97 R N 0.497 120.966 120.500 -0.053 0.000 2.120 97 R HA -0.028 4.311 4.340 -0.002 0.000 0.234 97 R C 2.178 178.454 176.300 -0.041 0.000 1.123 97 R CA 1.091 57.165 56.100 -0.045 0.000 0.975 97 R CB 0.058 30.337 30.300 -0.035 0.000 0.866 97 R HN 0.015 nan 8.270 nan 0.000 0.446 98 S N -1.278 114.416 115.700 -0.011 0.000 2.496 98 S HA 0.076 4.545 4.470 -0.002 0.000 0.224 98 S C 1.095 175.556 174.600 -0.230 0.000 0.996 98 S CA 0.777 58.970 58.200 -0.012 0.000 0.927 98 S CB 0.883 64.200 63.200 0.195 0.000 0.774 98 S HN 0.635 nan 8.310 nan 0.000 0.524 99 G N 0.696 109.362 108.800 -0.224 0.000 2.138 99 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.193 99 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.193 99 G C -0.174 174.451 174.900 -0.459 0.000 0.998 99 G CA -0.588 44.307 45.100 -0.341 0.000 0.668 99 G HN 0.366 nan 8.290 nan 0.000 0.516 100 F N -0.039 119.895 119.950 -0.027 0.000 2.483 100 F HA 0.735 5.261 4.527 -0.001 0.000 0.329 100 F C 1.017 176.809 175.800 -0.014 0.000 1.064 100 F CA -1.386 56.603 58.000 -0.017 0.000 0.986 100 F CB 1.070 40.063 39.000 -0.011 0.000 1.218 100 F HN -0.063 nan 8.300 nan 0.000 0.484 101 I N 2.182 122.867 120.570 0.191 0.000 2.371 101 I HA 0.100 4.269 4.170 -0.002 0.000 0.290 101 I C -0.591 175.592 176.117 0.110 0.000 1.028 101 I CA -0.303 61.059 61.300 0.103 0.000 1.345 101 I CB 0.579 38.606 38.000 0.046 0.000 1.407 101 I HN 0.427 nan 8.210 nan 0.000 0.501 102 F N 7.707 127.619 119.950 -0.063 0.000 2.438 102 F HA 0.375 4.901 4.527 -0.002 0.000 0.360 102 F C 0.415 176.144 175.800 -0.119 0.000 1.118 102 F CA -0.447 57.490 58.000 -0.105 0.000 1.164 102 F CB 0.406 39.321 39.000 -0.143 0.000 1.131 102 F HN 0.290 nan 8.300 nan 0.000 0.527 103 I N 7.175 127.402 120.570 -0.572 0.000 2.357 103 I HA 0.358 4.527 4.170 -0.002 0.000 0.300 103 I C 0.650 176.320 176.117 -0.746 0.000 1.159 103 I CA 0.501 61.459 61.300 -0.569 0.000 1.339 103 I CB -0.860 36.760 38.000 -0.633 0.000 1.458 103 I HN 0.795 nan 8.210 nan 0.000 0.577 104 G N 6.793 115.372 108.800 -0.368 0.000 2.324 104 G HA2 0.232 4.191 3.960 -0.002 0.000 0.293 104 G HA3 0.232 4.191 3.960 -0.002 0.000 0.293 104 G C -3.303 171.611 174.900 0.023 0.000 1.297 104 G CA -0.851 44.160 45.100 -0.148 0.000 0.853 104 G HN 0.188 nan 8.290 nan 0.000 0.535 105 P HA 0.312 nan 4.420 nan 0.000 0.277 105 P C -0.381 176.896 177.300 -0.039 0.000 1.276 105 P CA -0.448 62.547 63.100 -0.174 0.000 0.788 105 P CB 0.535 32.031 31.700 -0.339 0.000 1.114 106 K N -0.024 120.318 120.400 -0.097 0.000 2.414 106 K HA 0.135 4.454 4.320 -0.002 0.000 0.272 106 K C 1.501 178.044 176.600 -0.095 0.000 0.993 106 K CA 0.221 56.460 56.287 -0.080 0.000 0.964 106 K CB 0.309 32.767 32.500 -0.070 0.000 0.925 106 K HN 0.455 nan 8.250 nan 0.000 0.487 107 A N 3.093 125.829 122.820 -0.140 0.000 1.892 107 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 107 A C 2.065 179.598 177.584 -0.085 0.000 1.188 107 A CA 2.236 54.178 52.037 -0.159 0.000 0.631 107 A CB -0.488 18.403 19.000 -0.181 0.000 0.822 107 A HN 0.938 nan 8.150 nan 0.000 0.447 108 E N -0.785 119.376 120.200 -0.064 0.000 2.114 108 E HA -0.227 4.122 4.350 -0.002 0.000 0.199 108 E C 1.891 178.480 176.600 -0.017 0.000 1.008 108 E CA 2.025 58.403 56.400 -0.037 0.000 0.810 108 E CB -0.266 29.416 29.700 -0.032 0.000 0.739 108 E HN 0.587 nan 8.360 nan 0.000 0.456 109 T N 0.718 115.265 114.554 -0.012 0.000 2.857 109 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 109 T C 1.892 176.620 174.700 0.047 0.000 1.048 109 T CA 1.199 63.316 62.100 0.030 0.000 1.139 109 T CB -0.173 68.717 68.868 0.036 0.000 0.874 109 T HN 0.187 nan 8.240 nan 0.000 0.455 110 I N 0.782 121.365 120.570 0.021 0.000 2.208 110 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 110 I C 2.824 178.949 176.117 0.014 0.000 1.097 110 I CA 1.295 62.613 61.300 0.030 0.000 1.363 110 I CB -0.301 37.699 38.000 -0.000 0.000 1.051 110 I HN 0.103 nan 8.210 nan 0.000 0.413 111 R N 0.668 121.165 120.500 -0.006 0.000 2.115 111 R HA -0.169 4.170 4.340 -0.002 0.000 0.226 111 R C 2.311 178.608 176.300 -0.005 0.000 1.100 111 R CA 1.106 57.201 56.100 -0.008 0.000 0.980 111 R CB -0.133 30.157 30.300 -0.016 0.000 0.875 111 R HN 0.218 nan 8.270 nan 0.000 0.445 112 L N 0.259 121.482 121.223 0.001 0.000 2.093 112 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 112 L C 1.687 178.557 176.870 0.000 0.000 1.085 112 L CA 1.743 56.583 54.840 -0.001 0.000 0.755 112 L CB -0.090 41.974 42.059 0.008 0.000 0.904 112 L HN 0.200 nan 8.230 nan 0.000 0.435 113 M N -1.336 118.272 119.600 0.014 0.000 2.502 113 M HA 0.226 4.705 4.480 -0.002 0.000 0.243 113 M C 1.822 178.126 176.300 0.005 0.000 1.130 113 M CA 0.779 56.090 55.300 0.018 0.000 1.055 113 M CB -1.054 31.560 32.600 0.024 0.000 1.457 113 M HN 0.366 nan 8.290 nan 0.000 0.488 114 G N -0.152 108.644 108.800 -0.006 0.000 2.939 114 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.210 114 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.210 114 G C -0.184 174.685 174.900 -0.053 0.000 1.160 114 G CA -0.033 45.051 45.100 -0.027 0.000 0.770 114 G HN 0.397 nan 8.290 nan 0.000 0.543 115 D N -0.633 119.741 120.400 -0.043 0.000 2.344 115 D HA 0.367 5.006 4.640 -0.002 0.000 0.239 115 D C 1.312 177.567 176.300 -0.074 0.000 1.064 115 D CA -0.545 53.420 54.000 -0.059 0.000 0.829 115 D CB 1.301 42.075 40.800 -0.044 0.000 1.129 115 D HN -0.087 nan 8.370 nan 0.000 0.506 116 K N 1.985 122.319 120.400 -0.111 0.000 2.103 116 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 116 K C 1.725 178.143 176.600 -0.303 0.000 1.052 116 K CA 0.561 56.748 56.287 -0.167 0.000 0.945 116 K CB 0.120 32.522 32.500 -0.163 0.000 0.722 116 K HN 0.298 nan 8.250 nan 0.000 0.443 117 V N 1.782 121.476 119.914 -0.365 0.000 2.255 117 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 117 V C 2.491 178.487 176.094 -0.163 0.000 1.051 117 V CA 2.404 64.508 62.300 -0.327 0.000 1.018 117 V CB -0.549 31.148 31.823 -0.210 0.000 0.641 117 V HN 0.462 nan 8.190 nan 0.000 0.445 118 S N 0.533 116.169 115.700 -0.106 0.000 2.423 118 S HA -0.070 4.399 4.470 -0.002 0.000 0.231 118 S C 2.035 176.601 174.600 -0.056 0.000 1.014 118 S CA 1.203 59.364 58.200 -0.065 0.000 0.965 118 S CB -0.380 62.793 63.200 -0.044 0.000 0.785 118 S HN 0.562 nan 8.310 nan 0.000 0.495 119 A N 2.046 124.837 122.820 -0.048 0.000 1.873 119 A HA 0.145 4.464 4.320 -0.002 0.000 0.215 119 A C 2.201 179.752 177.584 -0.055 0.000 1.186 119 A CA 1.357 53.384 52.037 -0.017 0.000 0.616 119 A CB -0.786 18.257 19.000 0.072 0.000 0.823 119 A HN 0.566 nan 8.150 nan 0.000 0.442 120 I N -0.191 120.368 120.570 -0.018 0.000 2.252 120 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 120 I C 2.950 179.029 176.117 -0.063 0.000 1.102 120 I CA 0.964 62.257 61.300 -0.011 0.000 1.385 120 I CB -0.301 37.719 38.000 0.034 0.000 1.064 120 I HN 0.342 nan 8.210 nan 0.000 0.414 121 A N 0.763 123.547 122.820 -0.060 0.000 1.940 121 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 121 A C 2.521 180.067 177.584 -0.063 0.000 1.176 121 A CA 2.036 54.044 52.037 -0.049 0.000 0.631 121 A CB -0.822 18.152 19.000 -0.042 0.000 0.814 121 A HN 0.443 nan 8.150 nan 0.000 0.446 122 A N -1.039 121.733 122.820 -0.080 0.000 1.898 122 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 122 A C 2.172 179.683 177.584 -0.121 0.000 1.181 122 A CA 1.850 53.838 52.037 -0.082 0.000 0.620 122 A CB -0.449 18.510 19.000 -0.068 0.000 0.819 122 A HN 0.412 nan 8.150 nan 0.000 0.442 123 M N -0.205 119.268 119.600 -0.211 0.000 2.086 123 M HA -0.120 4.359 4.480 -0.002 0.000 0.261 123 M C 2.086 178.282 176.300 -0.175 0.000 1.067 123 M CA 1.925 57.048 55.300 -0.295 0.000 1.116 123 M CB -1.257 30.942 32.600 -0.668 0.000 1.348 123 M HN 0.525 nan 8.290 nan 0.000 0.407 124 K N 0.418 120.747 120.400 -0.118 0.000 2.063 124 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 124 K C 2.159 178.730 176.600 -0.048 0.000 1.048 124 K CA 1.506 57.763 56.287 -0.051 0.000 0.928 124 K CB -0.066 32.425 32.500 -0.015 0.000 0.713 124 K HN 0.174 nan 8.250 nan 0.000 0.442 125 K N -0.179 120.189 120.400 -0.054 0.000 2.097 125 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 125 K C 1.558 178.125 176.600 -0.054 0.000 1.049 125 K CA 1.326 57.586 56.287 -0.044 0.000 0.933 125 K CB -0.075 32.402 32.500 -0.039 0.000 0.717 125 K HN 0.224 nan 8.250 nan 0.000 0.442 126 A N -0.152 122.623 122.820 -0.074 0.000 2.251 126 A HA 0.201 4.520 4.320 -0.002 0.000 0.209 126 A C 1.124 178.647 177.584 -0.102 0.000 1.187 126 A CA 0.802 52.789 52.037 -0.084 0.000 0.823 126 A CB -0.161 18.783 19.000 -0.093 0.000 0.846 126 A HN 0.518 nan 8.150 nan 0.000 0.486 127 G N -1.407 107.338 108.800 -0.091 0.000 2.132 127 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.234 127 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.234 127 G C 0.085 174.918 174.900 -0.113 0.000 0.989 127 G CA 0.085 45.130 45.100 -0.091 0.000 0.676 127 G HN 0.737 nan 8.290 nan 0.000 0.522 128 V N 2.751 122.595 119.914 -0.117 0.000 2.461 128 V HA 0.420 4.539 4.120 -0.002 0.000 0.275 128 V C -1.162 174.954 176.094 0.036 0.000 1.047 128 V CA -1.273 60.977 62.300 -0.083 0.000 0.955 128 V CB 1.362 33.094 31.823 -0.151 0.000 0.988 128 V HN 0.262 nan 8.190 nan 0.000 0.471 129 P HA 0.196 nan 4.420 nan 0.000 0.271 129 P C -0.563 176.924 177.300 0.313 0.000 1.233 129 P CA -0.066 63.134 63.100 0.168 0.000 0.764 129 P CB 0.569 32.338 31.700 0.115 0.000 0.825 130 C N 2.779 122.249 119.300 0.283 0.000 2.423 130 C HA 0.437 4.896 4.460 -0.002 0.000 0.378 130 C C 0.653 175.896 174.990 0.422 0.000 1.244 130 C CA -0.649 58.593 59.018 0.373 0.000 1.978 130 C CB 1.728 29.630 27.740 0.269 0.000 2.252 130 C HN 0.356 nan 8.230 nan 0.000 0.526 131 V N 3.012 123.157 119.914 0.386 0.000 2.637 131 V HA 0.169 4.288 4.120 -0.002 0.000 0.296 131 V C -1.981 174.227 176.094 0.190 0.000 1.046 131 V CA -0.664 61.794 62.300 0.263 0.000 1.066 131 V CB 0.183 32.084 31.823 0.129 0.000 0.968 131 V HN 0.774 nan 8.190 nan 0.000 0.483 132 P HA 0.369 nan 4.420 nan 0.000 0.265 132 P C 0.244 177.594 177.300 0.084 0.000 1.193 132 P CA 0.567 63.727 63.100 0.100 0.000 0.765 132 P CB 0.588 32.328 31.700 0.066 0.000 0.823 133 G N 0.255 109.110 108.800 0.092 0.000 2.650 133 G HA2 0.328 4.287 3.960 -0.002 0.000 0.310 133 G HA3 0.328 4.287 3.960 -0.002 0.000 0.310 133 G C 0.667 175.622 174.900 0.091 0.000 1.270 133 G CA -0.050 45.112 45.100 0.102 0.000 0.810 133 G HN 0.309 nan 8.290 nan 0.000 0.493 134 S N -0.396 115.375 115.700 0.118 0.000 2.447 134 S HA 0.036 4.505 4.470 -0.002 0.000 0.233 134 S C 0.509 175.159 174.600 0.083 0.000 1.006 134 S CA 1.309 59.565 58.200 0.093 0.000 0.957 134 S CB -0.194 63.074 63.200 0.114 0.000 0.773 134 S HN 0.662 nan 8.310 nan 0.000 0.507 135 D N 1.926 122.385 120.400 0.097 0.000 2.737 135 D HA -0.012 4.627 4.640 -0.002 0.000 0.238 135 D C 0.391 176.712 176.300 0.035 0.000 1.157 135 D CA 1.522 55.555 54.000 0.055 0.000 0.694 135 D CB -1.653 39.174 40.800 0.046 0.000 1.021 135 D HN 0.942 nan 8.370 nan 0.000 0.420 136 G N -0.626 108.195 108.800 0.036 0.000 2.339 136 G HA2 0.234 4.193 3.960 -0.002 0.000 0.381 136 G HA3 0.234 4.193 3.960 -0.002 0.000 0.381 136 G C -3.172 171.766 174.900 0.063 0.000 1.400 136 G CA -0.799 44.317 45.100 0.027 0.000 1.002 136 G HN 0.043 nan 8.290 nan 0.000 0.633 137 P HA 0.495 nan 4.420 nan 0.000 0.274 137 P C -0.127 177.219 177.300 0.076 0.000 1.237 137 P CA -0.351 62.798 63.100 0.083 0.000 0.793 137 P CB 0.857 32.592 31.700 0.059 0.000 0.977 138 L N 0.977 122.250 121.223 0.084 0.000 2.289 138 L HA 0.492 4.831 4.340 -0.002 0.000 0.285 138 L C 1.469 178.369 176.870 0.049 0.000 1.049 138 L CA -0.442 54.435 54.840 0.061 0.000 0.804 138 L CB 1.002 43.095 42.059 0.058 0.000 1.195 138 L HN 0.485 nan 8.230 nan 0.000 0.428 139 G N 0.838 109.661 108.800 0.038 0.000 2.531 139 G HA2 0.109 4.068 3.960 -0.002 0.000 0.253 139 G HA3 0.109 4.068 3.960 -0.002 0.000 0.253 139 G C 0.080 174.997 174.900 0.030 0.000 1.439 139 G CA -0.299 44.820 45.100 0.032 0.000 1.056 139 G HN 0.673 nan 8.290 nan 0.000 0.555 140 D N -0.338 120.077 120.400 0.025 0.000 2.368 140 D HA 0.085 4.724 4.640 -0.002 0.000 0.218 140 D C -0.352 175.960 176.300 0.020 0.000 1.112 140 D CA 0.001 54.014 54.000 0.022 0.000 0.834 140 D CB 0.658 41.470 40.800 0.020 0.000 0.953 140 D HN 0.165 nan 8.370 nan 0.000 0.505 141 D N 1.245 121.657 120.400 0.020 0.000 2.380 141 D HA 0.059 4.698 4.640 -0.002 0.000 0.230 141 D C 1.247 177.559 176.300 0.020 0.000 1.154 141 D CA -0.301 53.711 54.000 0.019 0.000 0.859 141 D CB 0.893 41.704 40.800 0.018 0.000 1.045 141 D HN -0.237 nan 8.370 nan 0.000 0.495 142 M N 2.118 121.730 119.600 0.020 0.000 2.419 142 M HA -0.059 4.420 4.480 -0.002 0.000 0.264 142 M C 0.994 177.308 176.300 0.024 0.000 1.082 142 M CA 0.631 55.944 55.300 0.023 0.000 1.119 142 M CB -0.256 32.358 32.600 0.022 0.000 1.398 142 M HN 0.387 nan 8.290 nan 0.000 0.453 143 D N 0.714 121.127 120.400 0.021 0.000 2.097 143 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 143 D C 1.935 178.247 176.300 0.020 0.000 0.984 143 D CA 1.172 55.184 54.000 0.020 0.000 0.826 143 D CB -0.091 40.719 40.800 0.017 0.000 0.973 143 D HN 0.373 nan 8.370 nan 0.000 0.460 144 K N 0.528 120.938 120.400 0.018 0.000 2.057 144 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 144 K C 1.877 178.487 176.600 0.015 0.000 1.049 144 K CA 0.753 57.050 56.287 0.016 0.000 0.931 144 K CB -0.014 32.496 32.500 0.017 0.000 0.714 144 K HN 0.017 nan 8.250 nan 0.000 0.440 145 N N 0.940 119.651 118.700 0.019 0.000 2.166 145 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 145 N C 1.706 177.224 175.510 0.014 0.000 1.019 145 N CA 1.080 54.141 53.050 0.017 0.000 0.856 145 N CB -0.137 38.364 38.487 0.023 0.000 0.993 145 N HN 0.178 nan 8.380 nan 0.000 0.426 146 R N 0.609 121.125 120.500 0.026 0.000 2.081 146 R HA 0.031 4.370 4.340 -0.002 0.000 0.235 146 R C 2.141 178.449 176.300 0.013 0.000 1.131 146 R CA 1.202 57.325 56.100 0.038 0.000 0.960 146 R CB -0.289 30.044 30.300 0.055 0.000 0.856 146 R HN 0.186 nan 8.270 nan 0.000 0.436 147 A N 1.010 123.836 122.820 0.010 0.000 1.940 147 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 147 A C 2.082 179.655 177.584 -0.018 0.000 1.176 147 A CA 1.301 53.339 52.037 0.001 0.000 0.631 147 A CB -0.443 18.562 19.000 0.007 0.000 0.814 147 A HN 0.216 nan 8.150 nan 0.000 0.446 148 I N -0.562 119.994 120.570 -0.022 0.000 2.353 148 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 148 I C 2.890 178.953 176.117 -0.091 0.000 1.119 148 I CA 0.840 62.119 61.300 -0.035 0.000 1.417 148 I CB -0.222 37.769 38.000 -0.014 0.000 1.078 148 I HN 0.347 nan 8.210 nan 0.000 0.421 149 A N 0.792 123.529 122.820 -0.138 0.000 1.930 149 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 149 A C 2.364 179.718 177.584 -0.384 0.000 1.175 149 A CA 1.866 53.699 52.037 -0.339 0.000 0.627 149 A CB -0.452 18.308 19.000 -0.400 0.000 0.815 149 A HN 0.359 nan 8.150 nan 0.000 0.443 150 K N -0.660 119.632 120.400 -0.180 0.000 2.057 150 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 150 K C 2.363 178.921 176.600 -0.071 0.000 1.050 150 K CA 1.124 57.359 56.287 -0.087 0.000 0.935 150 K CB -0.207 32.289 32.500 -0.006 0.000 0.715 150 K HN 0.308 nan 8.250 nan 0.000 0.439 151 R N 0.998 121.462 120.500 -0.060 0.000 2.073 151 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 151 R C 2.190 178.464 176.300 -0.044 0.000 1.134 151 R CA 1.728 57.807 56.100 -0.035 0.000 0.952 151 R CB -0.435 29.852 30.300 -0.021 0.000 0.850 151 R HN 0.311 nan 8.270 nan 0.000 0.433 152 I N -0.119 120.407 120.570 -0.075 0.000 2.252 152 I HA -0.083 4.086 4.170 -0.002 0.000 0.245 152 I C 1.003 177.071 176.117 -0.082 0.000 1.102 152 I CA 1.076 62.333 61.300 -0.072 0.000 1.385 152 I CB -0.413 37.531 38.000 -0.094 0.000 1.064 152 I HN 0.435 nan 8.210 nan 0.000 0.414 153 G N -0.024 108.692 108.800 -0.142 0.000 3.019 153 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.686 153 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.686 153 G C -0.663 174.170 174.900 -0.112 0.000 1.056 153 G CA -0.943 44.098 45.100 -0.098 0.000 0.774 153 G HN 0.054 nan 8.290 nan 0.000 0.583 154 Y N 2.597 122.907 120.300 0.017 0.000 2.357 154 Y HA 0.440 4.989 4.550 -0.002 0.000 0.340 154 Y C -0.568 175.352 175.900 0.034 0.000 1.260 154 Y CA -0.574 57.538 58.100 0.020 0.000 1.425 154 Y CB 0.428 38.893 38.460 0.008 0.000 1.326 154 Y HN 0.555 nan 8.280 nan 0.000 0.580 155 P HA 0.232 nan 4.420 nan 0.000 0.277 155 P C -0.969 176.456 177.300 0.209 0.000 1.240 155 P CA -0.243 63.036 63.100 0.297 0.000 0.798 155 P CB 1.370 33.202 31.700 0.220 0.000 0.979 156 V N 0.397 120.413 119.914 0.170 0.000 3.103 156 V HA 0.708 4.827 4.120 -0.002 0.000 0.318 156 V C -0.393 175.730 176.094 0.049 0.000 1.114 156 V CA -1.169 61.167 62.300 0.060 0.000 1.020 156 V CB 2.009 33.784 31.823 -0.080 0.000 1.085 156 V HN 0.557 nan 8.190 nan 0.000 0.446 157 I N 1.534 122.119 120.570 0.025 0.000 2.582 157 I HA 0.571 4.740 4.170 -0.002 0.000 0.292 157 I C -1.273 174.783 176.117 -0.102 0.000 1.066 157 I CA -0.890 60.398 61.300 -0.021 0.000 1.053 157 I CB 1.740 39.791 38.000 0.085 0.000 1.241 157 I HN 0.584 nan 8.210 nan 0.000 0.421 158 I N 6.773 127.279 120.570 -0.106 0.000 2.428 158 I HA 0.472 4.641 4.170 -0.002 0.000 0.296 158 I C -0.249 175.763 176.117 -0.176 0.000 0.985 158 I CA -0.509 60.708 61.300 -0.139 0.000 1.260 158 I CB 1.210 39.171 38.000 -0.066 0.000 1.389 158 I HN 0.550 nan 8.210 nan 0.000 0.484 159 K N 3.512 123.749 120.400 -0.271 0.000 2.535 159 K HA 0.620 4.939 4.320 -0.002 0.000 0.251 159 K C -0.910 175.678 176.600 -0.020 0.000 0.942 159 K CA -0.677 55.456 56.287 -0.257 0.000 0.798 159 K CB 2.788 34.891 32.500 -0.662 0.000 1.267 159 K HN 0.727 nan 8.250 nan 0.000 0.434 160 A N 1.295 124.178 122.820 0.104 0.000 2.477 160 A HA 0.090 4.409 4.320 -0.002 0.000 0.246 160 A C 1.175 178.899 177.584 0.234 0.000 1.078 160 A CA 0.136 52.291 52.037 0.197 0.000 0.770 160 A CB 0.885 20.052 19.000 0.278 0.000 1.011 160 A HN 0.760 nan 8.150 nan 0.000 0.494 161 S N 1.655 117.481 115.700 0.210 0.000 2.428 161 S HA 0.087 4.556 4.470 -0.002 0.000 0.230 161 S C 1.129 175.709 174.600 -0.032 0.000 1.014 161 S CA 1.154 59.416 58.200 0.105 0.000 0.957 161 S CB -0.366 62.864 63.200 0.049 0.000 0.784 161 S HN 1.144 nan 8.310 nan 0.000 0.499 162 G N -0.860 107.872 108.800 -0.112 0.000 2.502 162 G HA2 0.616 4.575 3.960 -0.002 0.000 0.305 162 G HA3 0.616 4.575 3.960 -0.002 0.000 0.305 162 G C -0.132 174.228 174.900 -0.901 0.000 1.190 162 G CA -0.082 44.750 45.100 -0.447 0.000 0.933 162 G HN 0.557 nan 8.290 nan 0.000 0.503 167 R N -0.887 119.687 120.500 0.123 0.000 4.933 167 R HA 0.359 4.698 4.340 -0.002 0.000 0.075 167 R C 0.706 177.057 176.300 0.086 0.000 0.685 167 R CA 1.171 57.293 56.100 0.037 0.000 1.394 167 R CB -0.286 29.962 30.300 -0.086 0.000 1.458 167 R HN 1.516 nan 8.270 nan 0.000 0.400 168 G N 3.302 112.154 108.800 0.087 0.000 2.438 168 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.272 168 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.272 168 G C -0.392 174.538 174.900 0.050 0.000 0.991 168 G CA 1.001 46.157 45.100 0.093 0.000 1.348 168 G HN 0.226 nan 8.290 nan 0.000 0.483 169 M N 0.072 119.679 119.600 0.012 0.000 2.631 169 M HA 0.716 5.195 4.480 -0.002 0.000 0.288 169 M C 0.060 176.350 176.300 -0.018 0.000 1.260 169 M CA -0.940 54.350 55.300 -0.017 0.000 0.842 169 M CB 2.692 35.270 32.600 -0.036 0.000 1.743 169 M HN 0.244 nan 8.290 nan 0.000 0.461 170 R N 0.715 121.191 120.500 -0.041 0.000 2.512 170 R HA 0.539 4.878 4.340 -0.002 0.000 0.291 170 R C -1.579 174.662 176.300 -0.097 0.000 1.097 170 R CA -0.490 55.577 56.100 -0.055 0.000 0.940 170 R CB 2.421 32.698 30.300 -0.039 0.000 1.198 170 R HN 0.530 nan 8.270 nan 0.000 0.429 171 V N 4.158 123.970 119.914 -0.171 0.000 2.637 171 V HA 0.206 4.325 4.120 -0.002 0.000 0.296 171 V C 0.077 176.075 176.094 -0.161 0.000 1.046 171 V CA -0.055 62.067 62.300 -0.297 0.000 1.066 171 V CB 1.400 32.892 31.823 -0.553 0.000 0.968 171 V HN 0.397 nan 8.190 nan 0.000 0.483 172 V N 6.086 125.947 119.914 -0.089 0.000 2.638 172 V HA 0.486 4.605 4.120 -0.002 0.000 0.306 172 V C 0.428 176.560 176.094 0.064 0.000 1.052 172 V CA -0.702 61.601 62.300 0.006 0.000 0.885 172 V CB 1.855 33.741 31.823 0.106 0.000 0.999 172 V HN 0.838 nan 8.190 nan 0.000 0.424 173 R N 2.168 122.613 120.500 -0.092 0.000 2.404 173 R HA 0.501 4.840 4.340 -0.002 0.000 0.237 173 R C 0.596 176.493 176.300 -0.672 0.000 0.907 173 R CA 0.374 56.355 56.100 -0.198 0.000 1.063 173 R CB 1.546 31.764 30.300 -0.138 0.000 1.134 173 R HN 0.831 nan 8.270 nan 0.000 0.529 174 G N -0.487 107.843 108.800 -0.784 0.000 2.623 174 G HA2 0.077 4.036 3.960 -0.002 0.000 0.290 174 G HA3 0.077 4.036 3.960 -0.002 0.000 0.290 174 G C -0.736 173.894 174.900 -0.450 0.000 1.437 174 G CA -0.584 43.967 45.100 -0.916 0.000 0.798 174 G HN -0.210 nan 8.290 nan 0.000 0.488 175 D N 0.211 120.473 120.400 -0.231 0.000 2.190 175 D HA -0.148 4.491 4.640 -0.002 0.000 0.200 175 D C 2.654 178.944 176.300 -0.016 0.000 0.992 175 D CA 1.688 55.695 54.000 0.011 0.000 0.854 175 D CB -0.128 40.695 40.800 0.039 0.000 0.936 175 D HN 0.502 nan 8.370 nan 0.000 0.462 176 A N 0.881 123.663 122.820 -0.063 0.000 1.908 176 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 176 A C 1.978 179.541 177.584 -0.034 0.000 1.181 176 A CA 1.557 53.567 52.037 -0.045 0.000 0.627 176 A CB -0.396 18.569 19.000 -0.058 0.000 0.818 176 A HN 0.080 nan 8.150 nan 0.000 0.445 177 E N -0.911 119.260 120.200 -0.048 0.000 2.481 177 E HA 0.096 4.445 4.350 -0.002 0.000 0.195 177 E C 1.557 178.155 176.600 -0.003 0.000 1.047 177 E CA -0.001 56.380 56.400 -0.032 0.000 0.867 177 E CB -0.072 29.598 29.700 -0.051 0.000 0.858 177 E HN 0.517 nan 8.360 nan 0.000 0.513 178 L N 0.587 121.823 121.223 0.023 0.000 1.988 178 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 178 L C 2.053 178.943 176.870 0.033 0.000 1.071 178 L CA 2.028 56.901 54.840 0.055 0.000 0.744 178 L CB -0.886 41.234 42.059 0.102 0.000 0.893 178 L HN 0.134 nan 8.230 nan 0.000 0.433 179 A N -1.031 121.804 122.820 0.025 0.000 1.873 179 A HA -0.350 3.969 4.320 -0.002 0.000 0.218 179 A C 2.343 179.934 177.584 0.012 0.000 1.193 179 A CA 2.258 54.306 52.037 0.018 0.000 0.629 179 A CB -0.926 18.082 19.000 0.014 0.000 0.826 179 A HN 0.662 nan 8.150 nan 0.000 0.447 180 Q N -0.619 119.185 119.800 0.006 0.000 2.167 180 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 180 Q C 2.114 178.114 176.000 -0.000 0.000 0.970 180 Q CA 1.532 57.335 55.803 0.001 0.000 0.855 180 Q CB -0.081 28.654 28.738 -0.005 0.000 0.911 180 Q HN 0.636 nan 8.270 nan 0.000 0.438 181 S N 0.034 115.734 115.700 -0.000 0.000 2.428 181 S HA -0.024 4.445 4.470 -0.002 0.000 0.230 181 S C 1.702 176.302 174.600 0.001 0.000 1.014 181 S CA 0.640 58.838 58.200 -0.004 0.000 0.957 181 S CB -0.001 63.195 63.200 -0.007 0.000 0.784 181 S HN 0.359 nan 8.310 nan 0.000 0.499 182 I N 0.992 121.567 120.570 0.008 0.000 2.277 182 I HA -0.103 4.066 4.170 -0.002 0.000 0.243 182 I C 2.390 178.516 176.117 0.015 0.000 1.094 182 I CA 0.716 62.023 61.300 0.013 0.000 1.393 182 I CB -0.435 37.576 38.000 0.018 0.000 1.078 182 I HN 0.168 nan 8.210 nan 0.000 0.417 183 S N 0.782 116.490 115.700 0.013 0.000 2.365 183 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 183 S C 2.040 176.646 174.600 0.009 0.000 1.039 183 S CA 1.670 59.877 58.200 0.012 0.000 1.033 183 S CB -0.284 62.921 63.200 0.008 0.000 0.887 183 S HN 0.340 nan 8.310 nan 0.000 0.447 184 M N 0.599 120.203 119.600 0.006 0.000 2.156 184 M HA -0.075 4.404 4.480 -0.002 0.000 0.264 184 M C 2.331 178.635 176.300 0.007 0.000 1.067 184 M CA 1.246 56.547 55.300 0.003 0.000 1.131 184 M CB -0.934 31.665 32.600 -0.001 0.000 1.368 184 M HN 0.275 nan 8.290 nan 0.000 0.416 185 T N -0.103 114.458 114.554 0.012 0.000 2.777 185 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 185 T C 1.791 176.514 174.700 0.040 0.000 1.040 185 T CA 1.190 63.305 62.100 0.024 0.000 1.141 185 T CB -0.314 68.564 68.868 0.017 0.000 0.868 185 T HN 0.358 nan 8.240 nan 0.000 0.444 186 R N 1.050 121.572 120.500 0.035 0.000 2.082 186 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 186 R C 2.646 178.963 176.300 0.029 0.000 1.136 186 R CA 1.629 57.755 56.100 0.043 0.000 0.935 186 R CB -0.545 29.776 30.300 0.036 0.000 0.842 186 R HN 0.372 nan 8.270 nan 0.000 0.430 187 A N 0.723 123.551 122.820 0.012 0.000 1.972 187 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 187 A C 1.776 179.345 177.584 -0.026 0.000 1.169 187 A CA 1.609 53.644 52.037 -0.004 0.000 0.635 187 A CB -0.334 18.663 19.000 -0.006 0.000 0.810 187 A HN 0.536 nan 8.150 nan 0.000 0.446 188 E N -0.731 119.454 120.200 -0.024 0.000 2.358 188 E HA 0.114 4.463 4.350 -0.002 0.000 0.195 188 E C 1.929 178.453 176.600 -0.127 0.000 1.010 188 E CA 0.515 56.878 56.400 -0.061 0.000 0.856 188 E CB -0.062 29.620 29.700 -0.030 0.000 0.795 188 E HN 0.639 nan 8.360 nan 0.000 0.504 189 A N 1.130 123.923 122.820 -0.045 0.000 2.044 189 A HA -0.031 4.288 4.320 -0.002 0.000 0.213 189 A C 1.965 179.514 177.584 -0.058 0.000 1.169 189 A CA 0.499 52.528 52.037 -0.014 0.000 0.724 189 A CB -0.018 19.133 19.000 0.251 0.000 0.840 189 A HN -0.002 nan 8.150 nan 0.000 0.463 190 K N 0.176 120.560 120.400 -0.027 0.000 2.057 190 K HA -0.047 4.272 4.320 -0.002 0.000 0.207 190 K C 1.880 178.433 176.600 -0.079 0.000 1.049 190 K CA 1.248 57.522 56.287 -0.021 0.000 0.931 190 K CB -0.246 32.252 32.500 -0.003 0.000 0.714 190 K HN 0.337 nan 8.250 nan 0.000 0.440 191 A N 0.005 122.752 122.820 -0.122 0.000 2.167 191 A HA 0.133 4.452 4.320 -0.002 0.000 0.214 191 A C 1.883 179.337 177.584 -0.217 0.000 1.151 191 A CA 1.243 53.202 52.037 -0.130 0.000 0.735 191 A CB -0.197 18.742 19.000 -0.102 0.000 0.802 191 A HN 0.457 nan 8.150 nan 0.000 0.467 192 A N -1.085 121.479 122.820 -0.428 0.000 1.938 192 A HA 0.459 4.778 4.320 -0.002 0.000 0.207 192 A C 1.166 178.377 177.584 -0.622 0.000 1.292 192 A CA 0.722 52.328 52.037 -0.718 0.000 0.700 192 A CB -0.084 18.097 19.000 -1.364 0.000 0.947 192 A HN 0.488 nan 8.150 nan 0.000 0.476 193 F N -0.451 119.516 119.950 0.029 0.000 2.683 193 F HA 0.330 4.858 4.527 0.000 0.000 0.306 193 F C 1.248 177.065 175.800 0.028 0.000 1.102 193 F CA 0.347 58.366 58.000 0.030 0.000 1.244 193 F CB 0.301 39.321 39.000 0.033 0.000 1.029 193 F HN 0.073 nan 8.300 nan 0.000 0.545 194 S N 0.146 115.884 115.700 0.064 0.000 3.017 194 S HA -0.312 4.157 4.470 -0.002 0.000 0.283 194 S C 0.215 174.865 174.600 0.084 0.000 1.304 194 S CA 1.413 59.647 58.200 0.056 0.000 1.224 194 S CB -1.549 61.685 63.200 0.057 0.000 1.480 194 S HN 0.605 nan 8.310 nan 0.000 0.698 195 N N 1.977 120.764 118.700 0.146 0.000 2.444 195 N HA 0.373 5.112 4.740 -0.002 0.000 0.262 195 N C -0.107 175.491 175.510 0.147 0.000 0.974 195 N CA -0.388 52.745 53.050 0.138 0.000 0.933 195 N CB 1.132 39.710 38.487 0.153 0.000 1.137 195 N HN 0.242 nan 8.380 nan 0.000 0.498 196 D N 3.197 123.656 120.400 0.098 0.000 2.325 196 D HA -0.015 4.624 4.640 -0.002 0.000 0.225 196 D C 0.413 176.770 176.300 0.095 0.000 1.096 196 D CA -0.159 53.894 54.000 0.088 0.000 0.844 196 D CB -0.261 40.573 40.800 0.056 0.000 0.925 196 D HN 0.495 nan 8.370 nan 0.000 0.513 197 M N 1.664 121.327 119.600 0.105 0.000 2.239 197 M HA 0.183 4.662 4.480 -0.002 0.000 0.348 197 M C -0.495 175.890 176.300 0.141 0.000 1.239 197 M CA -0.155 55.207 55.300 0.104 0.000 1.114 197 M CB 0.908 33.560 32.600 0.087 0.000 1.641 197 M HN -0.011 nan 8.290 nan 0.000 0.453 198 V N 3.369 123.370 119.914 0.145 0.000 3.130 198 V HA 0.833 4.952 4.120 -0.002 0.000 0.310 198 V C -1.567 174.678 176.094 0.252 0.000 1.158 198 V CA -0.790 61.619 62.300 0.181 0.000 1.029 198 V CB 1.789 33.670 31.823 0.097 0.000 1.057 198 V HN 0.964 nan 8.190 nan 0.000 0.436 199 Y N 0.863 121.183 120.300 0.034 0.000 2.644 199 Y HA 0.855 5.404 4.550 -0.002 0.000 0.338 199 Y C -0.905 175.013 175.900 0.029 0.000 1.119 199 Y CA -1.890 56.228 58.100 0.030 0.000 1.060 199 Y CB 2.105 40.584 38.460 0.031 0.000 1.294 199 Y HN 0.931 nan 8.280 nan 0.000 0.472 200 M N 2.028 121.623 119.600 -0.008 0.000 2.383 200 M HA 0.495 4.974 4.480 -0.002 0.000 0.325 200 M C -1.621 174.655 176.300 -0.040 0.000 1.092 200 M CA -0.199 55.041 55.300 -0.101 0.000 0.961 200 M CB 1.935 34.516 32.600 -0.031 0.000 1.672 200 M HN 0.969 nan 8.290 nan 0.000 0.438 201 E N 2.016 122.158 120.200 -0.096 0.000 2.336 201 E HA 0.344 4.693 4.350 -0.002 0.000 0.267 201 E C -1.476 175.122 176.600 -0.003 0.000 0.906 201 E CA -0.982 55.417 56.400 -0.001 0.000 0.781 201 E CB 2.338 32.043 29.700 0.009 0.000 1.261 201 E HN 0.471 nan 8.360 nan 0.000 0.436 202 K N 1.395 121.795 120.400 -0.001 0.000 2.448 202 K HA -0.018 4.301 4.320 -0.002 0.000 0.278 202 K C -1.401 175.210 176.600 0.020 0.000 1.009 202 K CA 0.195 56.475 56.287 -0.011 0.000 0.995 202 K CB 0.182 32.648 32.500 -0.056 0.000 0.917 202 K HN 0.382 nan 8.250 nan 0.000 0.481 203 Y N 5.369 125.635 120.300 -0.057 0.000 2.327 203 Y HA 0.342 4.891 4.550 -0.001 0.000 0.336 203 Y C -0.985 174.888 175.900 -0.045 0.000 1.035 203 Y CA -0.742 57.336 58.100 -0.036 0.000 1.165 203 Y CB 0.579 39.039 38.460 -0.001 0.000 1.181 203 Y HN 0.455 nan 8.280 nan 0.000 0.494 204 L N 6.724 127.541 121.223 -0.677 0.000 2.275 204 L HA 0.333 4.672 4.340 -0.002 0.000 0.288 204 L C 0.931 177.376 176.870 -0.709 0.000 1.046 204 L CA -0.559 53.956 54.840 -0.540 0.000 0.805 204 L CB 1.477 43.308 42.059 -0.380 0.000 1.193 204 L HN 0.696 nan 8.230 nan 0.000 0.426 205 E N 1.960 121.961 120.200 -0.333 0.000 2.076 205 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 205 E C 0.126 176.760 176.600 0.055 0.000 0.979 205 E CA 1.151 57.485 56.400 -0.110 0.000 0.807 205 E CB 0.167 29.882 29.700 0.024 0.000 0.761 205 E HN 0.671 nan 8.360 nan 0.000 0.454 206 N N 1.367 120.077 118.700 0.016 0.000 2.642 206 N HA 0.158 4.897 4.740 -0.002 0.000 0.308 206 N C -2.667 172.844 175.510 0.002 0.000 1.914 206 N CA -0.812 52.283 53.050 0.075 0.000 0.893 206 N CB 1.320 39.849 38.487 0.069 0.000 1.322 206 N HN 0.061 nan 8.380 nan 0.000 0.490 207 P HA 0.214 nan 4.420 nan 0.000 0.276 207 P C -0.426 176.891 177.300 0.029 0.000 1.252 207 P CA -0.213 62.875 63.100 -0.020 0.000 0.802 207 P CB 1.452 33.135 31.700 -0.029 0.000 1.035 208 R N -0.486 120.081 120.500 0.110 0.000 2.674 208 R HA 0.423 4.762 4.340 -0.002 0.000 0.266 208 R C 0.030 176.465 176.300 0.224 0.000 1.016 208 R CA -0.679 55.525 56.100 0.172 0.000 1.062 208 R CB 0.596 31.036 30.300 0.234 0.000 1.142 208 R HN 0.608 nan 8.270 nan 0.000 0.517 209 H N 0.678 119.822 119.070 0.124 0.000 2.597 209 H HA 0.401 4.956 4.556 -0.001 0.000 0.303 209 H C -1.310 174.115 175.328 0.162 0.000 1.057 209 H CA -0.516 55.615 56.048 0.138 0.000 1.261 209 H CB 0.705 30.518 29.762 0.085 0.000 1.397 209 H HN 0.117 nan 8.280 nan 0.000 0.461 210 V N 6.563 126.538 119.914 0.102 0.000 2.577 210 V HA 0.242 4.361 4.120 -0.002 0.000 0.303 210 V C -0.598 175.628 176.094 0.220 0.000 1.042 210 V CA -0.824 61.591 62.300 0.192 0.000 0.872 210 V CB 1.500 33.438 31.823 0.191 0.000 0.998 210 V HN 0.912 nan 8.190 nan 0.000 0.423 211 E N 5.326 125.653 120.200 0.211 0.000 2.256 211 E HA 0.693 5.042 4.350 -0.002 0.000 0.267 211 E C -1.557 175.175 176.600 0.222 0.000 0.892 211 E CA -1.001 55.541 56.400 0.236 0.000 0.775 211 E CB 2.741 32.556 29.700 0.192 0.000 1.207 211 E HN 0.371 nan 8.360 nan 0.000 0.420 212 I N 2.044 122.781 120.570 0.278 0.000 2.354 212 I HA 0.180 4.349 4.170 -0.002 0.000 0.292 212 I C -0.041 176.222 176.117 0.243 0.000 0.989 212 I CA -0.797 60.632 61.300 0.215 0.000 1.188 212 I CB 0.984 39.091 38.000 0.178 0.000 1.342 212 I HN 0.686 nan 8.210 nan 0.000 0.457 213 Q N 5.966 125.878 119.800 0.187 0.000 2.288 213 Q HA 0.513 4.852 4.340 -0.002 0.000 0.254 213 Q C -0.844 175.272 176.000 0.193 0.000 0.932 213 Q CA -0.203 55.700 55.803 0.167 0.000 0.902 213 Q CB 1.273 30.090 28.738 0.132 0.000 1.203 213 Q HN 0.560 nan 8.270 nan 0.000 0.415 214 V N 1.767 121.790 119.914 0.182 0.000 3.001 214 V HA 0.755 4.874 4.120 -0.002 0.000 0.314 214 V C -1.070 175.117 176.094 0.155 0.000 1.099 214 V CA -1.048 61.366 62.300 0.189 0.000 0.989 214 V CB 1.993 33.968 31.823 0.253 0.000 1.040 214 V HN 0.750 nan 8.190 nan 0.000 0.434 215 L N 2.385 123.694 121.223 0.144 0.000 2.408 215 L HA 0.947 5.286 4.340 -0.002 0.000 0.268 215 L C -0.189 176.771 176.870 0.149 0.000 0.986 215 L CA -0.686 54.235 54.840 0.135 0.000 0.820 215 L CB 2.131 44.235 42.059 0.075 0.000 1.303 215 L HN 1.079 nan 8.230 nan 0.000 0.411 216 A N 1.684 124.608 122.820 0.172 0.000 2.381 216 A HA 0.681 5.000 4.320 -0.002 0.000 0.299 216 A C -1.299 176.321 177.584 0.060 0.000 1.049 216 A CA -0.669 51.451 52.037 0.139 0.000 0.715 216 A CB 1.340 20.483 19.000 0.238 0.000 1.222 216 A HN 0.710 nan 8.150 nan 0.000 0.428 217 D N 1.098 121.519 120.400 0.034 0.000 2.529 217 D HA 0.495 5.134 4.640 -0.002 0.000 0.273 217 D C 1.044 177.343 176.300 -0.002 0.000 1.197 217 D CA 0.095 54.099 54.000 0.006 0.000 1.070 217 D CB 0.542 41.344 40.800 0.004 0.000 1.134 217 D HN 0.403 nan 8.370 nan 0.000 0.590 218 G N -1.658 107.135 108.800 -0.011 0.000 2.985 218 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.209 218 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.209 218 G C 0.679 175.575 174.900 -0.007 0.000 1.165 218 G CA -0.001 45.090 45.100 -0.014 0.000 0.776 218 G HN 0.312 nan 8.290 nan 0.000 0.541 219 Q N -0.575 119.224 119.800 -0.002 0.000 2.188 219 Q HA 0.390 4.729 4.340 -0.002 0.000 0.212 219 Q C 1.534 177.536 176.000 0.004 0.000 0.846 219 Q CA 0.520 56.323 55.803 -0.001 0.000 0.989 219 Q CB 0.854 29.590 28.738 -0.002 0.000 1.114 219 Q HN 0.359 nan 8.270 nan 0.000 0.488 220 G N -0.089 108.716 108.800 0.009 0.000 2.213 220 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.236 220 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.236 220 G C 0.005 174.918 174.900 0.022 0.000 0.991 220 G CA -0.333 44.776 45.100 0.015 0.000 0.629 220 G HN 0.320 nan 8.290 nan 0.000 0.517 221 N N 1.389 120.101 118.700 0.019 0.000 2.520 221 N HA 0.569 5.308 4.740 -0.002 0.000 0.273 221 N C 0.051 175.586 175.510 0.042 0.000 1.155 221 N CA 0.997 54.059 53.050 0.021 0.000 0.967 221 N CB 1.552 40.045 38.487 0.010 0.000 1.092 221 N HN 1.052 nan 8.380 nan 0.000 0.457 222 A N 2.241 125.089 122.820 0.047 0.000 2.437 222 A HA 0.645 4.964 4.320 -0.002 0.000 0.293 222 A C -0.404 177.219 177.584 0.066 0.000 1.038 222 A CA -0.793 51.290 52.037 0.077 0.000 0.708 222 A CB 0.795 19.855 19.000 0.100 0.000 1.251 222 A HN 0.689 nan 8.150 nan 0.000 0.409 223 I N -0.440 120.171 120.570 0.067 0.000 2.828 223 I HA 0.864 5.033 4.170 -0.002 0.000 0.302 223 I C -0.945 175.221 176.117 0.082 0.000 1.101 223 I CA -1.249 60.060 61.300 0.016 0.000 1.031 223 I CB 2.145 40.099 38.000 -0.076 0.000 1.231 223 I HN 0.715 nan 8.210 nan 0.000 0.427 224 Y N 2.930 123.225 120.300 -0.008 0.000 2.387 224 Y HA 0.792 5.341 4.550 -0.002 0.000 0.336 224 Y C -1.113 174.782 175.900 -0.009 0.000 1.067 224 Y CA -1.556 56.542 58.100 -0.003 0.000 1.114 224 Y CB 1.354 39.790 38.460 -0.041 0.000 1.208 224 Y HN 0.476 nan 8.280 nan 0.000 0.458 225 L N 4.881 126.160 121.223 0.095 0.000 2.935 225 L HA 0.690 5.029 4.340 -0.002 0.000 0.243 225 L C 0.548 177.473 176.870 0.092 0.000 1.313 225 L CA 0.301 55.154 54.840 0.023 0.000 0.969 225 L CB -0.286 41.789 42.059 0.028 0.000 1.320 225 L HN 1.146 nan 8.230 nan 0.000 0.511 226 A N 0.433 123.358 122.820 0.175 0.000 6.226 226 A HA -0.060 4.259 4.320 -0.002 0.000 0.254 226 A C 0.238 177.885 177.584 0.106 0.000 2.160 226 A CA 1.015 53.138 52.037 0.143 0.000 0.705 226 A CB -0.625 18.418 19.000 0.072 0.000 1.036 226 A HN 0.597 nan 8.150 nan 0.000 0.366 227 E N 0.392 120.628 120.200 0.060 0.000 2.410 227 E HA 0.814 5.163 4.350 -0.002 0.000 0.269 227 E C -0.694 175.938 176.600 0.053 0.000 0.937 227 E CA -0.875 55.559 56.400 0.058 0.000 0.793 227 E CB 1.319 31.035 29.700 0.026 0.000 1.314 227 E HN 0.827 nan 8.360 nan 0.000 0.447 228 R N 0.432 120.984 120.500 0.087 0.000 2.686 228 R HA 0.362 4.701 4.340 -0.002 0.000 0.283 228 R C -1.084 175.296 176.300 0.134 0.000 0.978 228 R CA -0.851 55.303 56.100 0.090 0.000 0.897 228 R CB 1.646 32.010 30.300 0.106 0.000 1.192 228 R HN 0.536 nan 8.270 nan 0.000 0.457 229 D N 2.076 122.549 120.400 0.121 0.000 2.280 229 D HA 0.199 4.838 4.640 -0.002 0.000 0.236 229 D C -0.539 175.858 176.300 0.161 0.000 1.082 229 D CA -0.393 53.704 54.000 0.161 0.000 0.834 229 D CB 1.205 42.082 40.800 0.127 0.000 1.100 229 D HN 0.578 nan 8.370 nan 0.000 0.486 230 C N 3.266 122.678 119.300 0.187 0.000 2.667 230 C HA 0.258 4.717 4.460 -0.002 0.000 0.261 230 C C 1.829 176.801 174.990 -0.030 0.000 1.590 230 C CA -0.587 58.443 59.018 0.019 0.000 1.668 230 C CB -1.209 26.445 27.740 -0.143 0.000 2.962 230 C HN 0.512 nan 8.230 nan 0.000 0.525 231 S N 0.958 116.711 115.700 0.087 0.000 2.387 231 S HA -0.032 4.437 4.470 -0.002 0.000 0.226 231 S C 0.972 175.600 174.600 0.047 0.000 1.026 231 S CA 0.742 58.996 58.200 0.090 0.000 0.972 231 S CB -0.184 63.094 63.200 0.130 0.000 0.814 231 S HN 0.663 nan 8.310 nan 0.000 0.477 232 M N 3.033 122.669 119.600 0.059 0.000 2.522 232 M HA 0.126 4.605 4.480 -0.002 0.000 0.333 232 M C -0.351 175.935 176.300 -0.022 0.000 1.632 232 M CA 0.614 55.941 55.300 0.045 0.000 1.293 232 M CB -0.640 31.980 32.600 0.033 0.000 1.857 232 M HN 0.161 nan 8.290 nan 0.000 0.456 233 Q N 2.640 122.417 119.800 -0.039 0.000 2.484 233 Q HA 0.679 5.018 4.340 -0.002 0.000 0.285 233 Q C -0.924 175.001 176.000 -0.125 0.000 1.097 233 Q CA -1.131 54.621 55.803 -0.086 0.000 0.802 233 Q CB 2.830 31.515 28.738 -0.088 0.000 1.444 233 Q HN 0.564 nan 8.270 nan 0.000 0.429 234 R N 1.025 121.427 120.500 -0.164 0.000 2.512 234 R HA 0.262 4.601 4.340 -0.002 0.000 0.291 234 R C -0.887 175.279 176.300 -0.224 0.000 1.097 234 R CA -0.366 55.595 56.100 -0.231 0.000 0.940 234 R CB 0.829 30.936 30.300 -0.322 0.000 1.198 234 R HN 0.634 nan 8.270 nan 0.000 0.429 235 R N 4.206 124.543 120.500 -0.272 0.000 3.416 235 R HA -0.189 4.150 4.340 -0.002 0.000 0.263 235 R C -0.492 175.708 176.300 -0.166 0.000 1.053 235 R CA 1.308 57.260 56.100 -0.246 0.000 0.705 235 R CB -2.086 28.150 30.300 -0.106 0.000 1.124 235 R HN 1.026 nan 8.270 nan 0.000 0.444 236 H N -3.536 115.517 119.070 -0.029 0.000 3.047 236 H HA -0.210 4.345 4.556 -0.002 0.000 0.263 236 H C 0.271 175.565 175.328 -0.057 0.000 1.168 236 H CA 1.603 57.633 56.048 -0.030 0.000 1.152 236 H CB -0.964 28.798 29.762 0.000 0.000 1.278 236 H HN 0.497 nan 8.280 nan 0.000 0.339 237 Q N 1.294 121.080 119.800 -0.023 0.000 2.290 237 Q HA 0.370 4.709 4.340 -0.002 0.000 0.259 237 Q C -0.262 175.688 176.000 -0.083 0.000 0.941 237 Q CA -0.570 55.204 55.803 -0.049 0.000 0.912 237 Q CB 1.046 29.753 28.738 -0.051 0.000 1.244 237 Q HN 0.192 nan 8.270 nan 0.000 0.441 238 K N 1.803 122.144 120.400 -0.098 0.000 2.382 238 K HA 0.112 4.431 4.320 -0.002 0.000 0.275 238 K C -0.019 176.533 176.600 -0.081 0.000 1.009 238 K CA -0.152 56.069 56.287 -0.109 0.000 0.970 238 K CB 0.960 33.378 32.500 -0.137 0.000 0.934 238 K HN 0.426 nan 8.250 nan 0.000 0.479 239 V N 1.657 121.530 119.914 -0.069 0.000 3.090 239 V HA 0.063 4.182 4.120 -0.002 0.000 0.237 239 V C 0.028 176.096 176.094 -0.042 0.000 1.209 239 V CA 0.065 62.334 62.300 -0.052 0.000 1.209 239 V CB 1.088 32.876 31.823 -0.058 0.000 0.971 239 V HN 0.446 nan 8.190 nan 0.000 0.477 240 V N 1.037 120.925 119.914 -0.042 0.000 2.760 240 V HA 0.614 4.733 4.120 -0.002 0.000 0.309 240 V C -1.333 174.773 176.094 0.019 0.000 1.077 240 V CA -0.538 61.748 62.300 -0.024 0.000 0.910 240 V CB 2.261 34.032 31.823 -0.088 0.000 1.008 240 V HN 0.471 nan 8.190 nan 0.000 0.424 241 E N 2.590 122.817 120.200 0.044 0.000 2.343 241 E HA 0.771 5.120 4.350 -0.002 0.000 0.270 241 E C -1.097 175.567 176.600 0.106 0.000 0.895 241 E CA -0.877 55.563 56.400 0.067 0.000 0.767 241 E CB 2.554 32.272 29.700 0.030 0.000 1.248 241 E HN 0.860 nan 8.360 nan 0.000 0.440 242 E N 0.103 120.372 120.200 0.115 0.000 2.390 242 E HA 0.841 5.190 4.350 -0.002 0.000 0.277 242 E C -1.616 174.984 176.600 -0.001 0.000 0.939 242 E CA -1.458 55.007 56.400 0.107 0.000 0.769 242 E CB 1.827 31.671 29.700 0.240 0.000 1.251 242 E HN 0.462 nan 8.360 nan 0.000 0.450 243 A N 2.204 124.929 122.820 -0.159 0.000 2.455 243 A HA 0.705 5.024 4.320 -0.002 0.000 0.300 243 A C -2.750 174.470 177.584 -0.606 0.000 1.040 243 A CA -1.607 50.288 52.037 -0.236 0.000 0.697 243 A CB 1.510 20.459 19.000 -0.085 0.000 1.265 243 A HN 0.530 nan 8.150 nan 0.000 0.407 244 P HA 0.373 nan 4.420 nan 0.000 0.282 244 P C -0.093 177.132 177.300 -0.125 0.000 1.286 244 P CA -0.079 62.907 63.100 -0.190 0.000 0.777 244 P CB 0.642 32.294 31.700 -0.080 0.000 1.184 245 A N 0.514 123.317 122.820 -0.029 0.000 2.320 245 A HA 0.477 4.796 4.320 -0.002 0.000 0.287 245 A C -2.208 175.390 177.584 0.022 0.000 1.181 245 A CA -1.626 50.415 52.037 0.007 0.000 0.831 245 A CB -1.110 17.873 19.000 -0.029 0.000 1.102 245 A HN 0.328 nan 8.150 nan 0.000 0.513 246 P HA 0.255 nan 4.420 nan 0.000 0.262 246 P C 1.055 178.358 177.300 0.006 0.000 1.199 246 P CA 1.853 64.970 63.100 0.028 0.000 0.763 246 P CB 0.691 32.383 31.700 -0.013 0.000 0.790 247 G N 3.157 111.958 108.800 0.001 0.000 2.194 247 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.236 247 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.236 247 G C 0.090 174.998 174.900 0.014 0.000 0.987 247 G CA -0.586 44.523 45.100 0.016 0.000 0.635 247 G HN 0.454 nan 8.290 nan 0.000 0.520 248 I N 3.437 123.991 120.570 -0.027 0.000 2.379 248 I HA 0.285 4.454 4.170 -0.002 0.000 0.290 248 I C 1.469 177.589 176.117 0.005 0.000 1.063 248 I CA 0.128 61.403 61.300 -0.040 0.000 1.351 248 I CB -0.100 37.852 38.000 -0.081 0.000 1.410 248 I HN 0.345 nan 8.210 nan 0.000 0.505 249 T N 4.908 119.475 114.554 0.022 0.000 2.860 249 T HA 0.245 4.594 4.350 -0.002 0.000 0.299 249 T C -1.679 173.041 174.700 0.032 0.000 1.045 249 T CA -1.412 60.704 62.100 0.026 0.000 1.071 249 T CB 0.844 69.727 68.868 0.025 0.000 0.985 249 T HN 0.326 nan 8.240 nan 0.000 0.537 250 P HA -0.069 nan 4.420 nan 0.000 0.219 250 P C 1.060 178.390 177.300 0.050 0.000 1.146 250 P CA 0.970 64.100 63.100 0.049 0.000 0.808 250 P CB 0.044 31.775 31.700 0.051 0.000 0.779 251 E N -0.625 119.599 120.200 0.040 0.000 2.072 251 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 251 E C 2.023 178.654 176.600 0.052 0.000 0.985 251 E CA 0.866 57.290 56.400 0.041 0.000 0.801 251 E CB -1.009 28.705 29.700 0.022 0.000 0.750 251 E HN 0.206 nan 8.360 nan 0.000 0.452 252 L N 0.474 121.726 121.223 0.049 0.000 2.056 252 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 252 L C 2.686 179.583 176.870 0.045 0.000 1.078 252 L CA 1.206 56.098 54.840 0.087 0.000 0.749 252 L CB -0.316 41.827 42.059 0.139 0.000 0.901 252 L HN 0.088 nan 8.230 nan 0.000 0.433 253 R N 0.522 121.027 120.500 0.008 0.000 2.096 253 R HA -0.247 4.092 4.340 -0.002 0.000 0.240 253 R C 2.475 178.692 176.300 -0.139 0.000 1.139 253 R CA 1.989 58.056 56.100 -0.056 0.000 0.952 253 R CB -0.244 30.074 30.300 0.029 0.000 0.854 253 R HN 0.190 nan 8.270 nan 0.000 0.436 254 R N -0.848 119.633 120.500 -0.031 0.000 2.120 254 R HA -0.200 4.139 4.340 -0.002 0.000 0.234 254 R C 2.088 178.290 176.300 -0.164 0.000 1.123 254 R CA 1.687 57.760 56.100 -0.044 0.000 0.975 254 R CB -0.376 29.963 30.300 0.065 0.000 0.866 254 R HN 0.391 nan 8.270 nan 0.000 0.446 255 Y N 0.247 120.415 120.300 -0.219 0.000 2.153 255 Y HA -0.168 4.381 4.550 -0.002 0.000 0.289 255 Y C 1.965 177.645 175.900 -0.366 0.000 1.127 255 Y CA 1.649 59.614 58.100 -0.226 0.000 1.131 255 Y CB -0.210 38.166 38.460 -0.140 0.000 0.995 255 Y HN 0.072 nan 8.280 nan 0.000 0.505 256 I N 0.634 121.001 120.570 -0.339 0.000 2.439 256 I HA -0.047 4.122 4.170 -0.002 0.000 0.251 256 I C 2.366 178.029 176.117 -0.757 0.000 1.139 256 I CA 1.704 62.593 61.300 -0.684 0.000 1.438 256 I CB -0.988 36.279 38.000 -1.221 0.000 1.085 256 I HN 0.328 nan 8.210 nan 0.000 0.427 257 G N -0.449 107.828 108.800 -0.871 0.000 2.421 257 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 257 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 257 G C 1.600 175.834 174.900 -1.110 0.000 1.171 257 G CA 0.766 45.039 45.100 -1.379 0.000 0.775 257 G HN 0.452 nan 8.290 nan 0.000 0.543 258 E N -0.073 119.639 120.200 -0.813 0.000 2.110 258 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 258 E C 2.752 179.142 176.600 -0.350 0.000 0.988 258 E CA 0.638 56.810 56.400 -0.381 0.000 0.804 258 E CB -0.026 29.518 29.700 -0.260 0.000 0.745 258 E HN 0.322 nan 8.360 nan 0.000 0.458 259 R N -0.495 119.724 120.500 -0.469 0.000 2.148 259 R HA -0.020 4.319 4.340 -0.002 0.000 0.223 259 R C 2.318 178.356 176.300 -0.436 0.000 1.088 259 R CA 0.857 56.707 56.100 -0.417 0.000 0.985 259 R CB -0.152 29.867 30.300 -0.468 0.000 0.880 259 R HN 0.236 nan 8.270 nan 0.000 0.451 260 C N -0.074 118.900 119.300 -0.544 0.000 2.446 260 C HA 0.006 4.465 4.460 -0.002 0.000 0.277 260 C C 2.852 177.591 174.990 -0.418 0.000 1.275 260 C CA 0.805 59.343 59.018 -0.800 0.000 1.727 260 C CB -0.750 26.536 27.740 -0.757 0.000 2.010 260 C HN 0.585 nan 8.230 nan 0.000 0.486 261 A N 0.190 122.898 122.820 -0.187 0.000 1.930 261 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 261 A C 2.292 179.856 177.584 -0.034 0.000 1.175 261 A CA 1.612 53.642 52.037 -0.011 0.000 0.627 261 A CB -0.514 18.538 19.000 0.088 0.000 0.815 261 A HN 0.562 nan 8.150 nan 0.000 0.443 262 K N 0.089 120.428 120.400 -0.102 0.000 2.057 262 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 262 K C 2.175 178.734 176.600 -0.068 0.000 1.050 262 K CA 1.267 57.505 56.287 -0.082 0.000 0.935 262 K CB -0.426 32.002 32.500 -0.119 0.000 0.715 262 K HN 0.346 nan 8.250 nan 0.000 0.439 263 A N 1.094 123.843 122.820 -0.119 0.000 1.917 263 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 263 A C 2.614 180.239 177.584 0.069 0.000 1.182 263 A CA 1.933 53.936 52.037 -0.057 0.000 0.633 263 A CB -1.131 17.788 19.000 -0.135 0.000 0.819 263 A HN 0.534 nan 8.150 nan 0.000 0.448 264 C N -1.417 117.955 119.300 0.120 0.000 2.413 264 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 264 C C 2.750 177.829 174.990 0.148 0.000 1.265 264 C CA 1.073 60.204 59.018 0.189 0.000 1.752 264 C CB -1.290 26.577 27.740 0.212 0.000 1.998 264 C HN 0.474 nan 8.230 nan 0.000 0.489 265 V N 1.034 120.997 119.914 0.082 0.000 2.323 265 V HA -0.166 3.953 4.120 -0.002 0.000 0.244 265 V C 2.088 178.208 176.094 0.043 0.000 1.041 265 V CA 2.237 64.570 62.300 0.056 0.000 1.025 265 V CB -0.727 31.112 31.823 0.027 0.000 0.656 265 V HN 0.414 nan 8.190 nan 0.000 0.451 266 D N 0.567 120.983 120.400 0.027 0.000 2.123 266 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 266 D C 1.780 178.097 176.300 0.028 0.000 0.992 266 D CA 1.911 55.919 54.000 0.014 0.000 0.833 266 D CB -0.250 40.546 40.800 -0.007 0.000 0.954 266 D HN 0.663 nan 8.370 nan 0.000 0.455 267 I N -3.575 117.028 120.570 0.055 0.000 3.812 267 I HA 0.337 4.506 4.170 -0.002 0.000 0.320 267 I C 0.961 177.130 176.117 0.088 0.000 1.276 267 I CA 0.225 61.566 61.300 0.068 0.000 1.164 267 I CB -0.163 37.889 38.000 0.088 0.000 1.009 267 I HN -0.018 nan 8.210 nan 0.000 0.431 268 G N 1.806 110.656 108.800 0.083 0.000 2.338 268 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.296 268 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.296 268 G C -0.067 174.886 174.900 0.088 0.000 1.040 268 G CA 0.383 45.523 45.100 0.067 0.000 1.004 268 G HN 0.706 nan 8.290 nan 0.000 0.509 269 Y N 0.188 120.503 120.300 0.024 0.000 2.379 269 Y HA 0.545 5.094 4.550 -0.002 0.000 0.337 269 Y C 0.872 176.785 175.900 0.022 0.000 1.238 269 Y CA -0.039 58.075 58.100 0.024 0.000 1.405 269 Y CB 0.638 39.124 38.460 0.043 0.000 1.310 269 Y HN 0.454 nan 8.280 nan 0.000 0.569 270 R N 3.300 123.365 120.500 -0.725 0.000 2.651 270 R HA 0.554 4.893 4.340 -0.002 0.000 0.278 270 R C -0.303 175.699 176.300 -0.497 0.000 1.010 270 R CA 0.168 56.028 56.100 -0.401 0.000 0.896 270 R CB 1.482 31.638 30.300 -0.240 0.000 1.211 270 R HN 1.036 nan 8.270 nan 0.000 0.456 271 G N 1.574 110.280 108.800 -0.158 0.000 2.568 271 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.222 271 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.222 271 G C -0.865 174.101 174.900 0.110 0.000 1.321 271 G CA -0.330 44.730 45.100 -0.067 0.000 0.893 271 G HN 0.897 nan 8.290 nan 0.000 0.569 272 A N -0.221 122.658 122.820 0.097 0.000 2.331 272 A HA 0.890 5.209 4.320 -0.002 0.000 0.283 272 A C 0.793 178.527 177.584 0.249 0.000 1.142 272 A CA 1.141 53.267 52.037 0.150 0.000 0.812 272 A CB 0.914 19.952 19.000 0.065 0.000 1.074 272 A HN 2.504 nan 8.150 nan 0.000 0.497 273 G N -0.123 108.785 108.800 0.180 0.000 2.690 273 G HA2 0.609 4.568 3.960 -0.002 0.000 0.291 273 G HA3 0.609 4.568 3.960 -0.002 0.000 0.291 273 G C -1.080 173.777 174.900 -0.072 0.000 1.403 273 G CA -0.395 44.705 45.100 -0.000 0.000 0.864 273 G HN 0.735 nan 8.290 nan 0.000 0.480 274 T N 0.727 115.187 114.554 -0.158 0.000 2.879 274 T HA 0.469 4.818 4.350 -0.002 0.000 0.290 274 T C -1.214 173.368 174.700 -0.198 0.000 0.993 274 T CA -0.164 61.896 62.100 -0.066 0.000 0.975 274 T CB 1.003 69.883 68.868 0.020 0.000 0.981 274 T HN 0.277 nan 8.240 nan 0.000 0.439 275 F N 2.406 122.351 119.950 -0.008 0.000 2.371 275 F HA 0.326 4.852 4.527 -0.002 0.000 0.363 275 F C 1.102 176.776 175.800 -0.211 0.000 1.122 275 F CA -0.715 57.244 58.000 -0.067 0.000 1.129 275 F CB 0.776 39.804 39.000 0.046 0.000 1.173 275 F HN 0.443 nan 8.300 nan 0.000 0.489 276 E N 3.848 123.883 120.200 -0.276 0.000 2.227 276 E HA 0.415 4.764 4.350 -0.002 0.000 0.282 276 E C -1.164 175.063 176.600 -0.621 0.000 1.015 276 E CA -0.376 55.813 56.400 -0.351 0.000 0.823 276 E CB 1.222 30.756 29.700 -0.276 0.000 1.081 276 E HN 0.361 nan 8.360 nan 0.000 0.396 277 F N 1.847 121.716 119.950 -0.136 0.000 2.563 277 F HA 0.382 4.908 4.527 -0.001 0.000 0.316 277 F C -0.176 175.632 175.800 0.014 0.000 1.076 277 F CA -0.928 57.102 58.000 0.051 0.000 0.921 277 F CB 1.175 40.380 39.000 0.341 0.000 1.209 277 F HN 0.154 nan 8.300 nan 0.000 0.462 278 L N 2.816 124.228 121.223 0.315 0.000 2.312 278 L HA 0.393 4.732 4.340 -0.002 0.000 0.281 278 L C -1.085 176.019 176.870 0.391 0.000 1.070 278 L CA -0.536 54.459 54.840 0.258 0.000 0.805 278 L CB 1.351 43.501 42.059 0.152 0.000 1.174 278 L HN 0.563 nan 8.230 nan 0.000 0.434 279 F N 3.513 123.504 119.950 0.069 0.000 2.460 279 F HA 0.456 4.982 4.527 -0.002 0.000 0.341 279 F C -0.269 175.495 175.800 -0.059 0.000 1.130 279 F CA -0.256 57.672 58.000 -0.120 0.000 0.962 279 F CB 1.156 39.964 39.000 -0.321 0.000 1.171 279 F HN 0.459 nan 8.300 nan 0.000 0.436 280 E N 4.466 124.379 120.200 -0.478 0.000 2.331 280 E HA 0.250 4.599 4.350 -0.002 0.000 0.275 280 E C -0.673 175.655 176.600 -0.453 0.000 0.895 280 E CA -0.702 55.470 56.400 -0.381 0.000 0.753 280 E CB 1.217 30.841 29.700 -0.125 0.000 1.216 280 E HN 0.713 nan 8.360 nan 0.000 0.434 281 N N 2.125 120.592 118.700 -0.387 0.000 2.710 281 N HA -0.244 4.495 4.740 -0.002 0.000 0.249 281 N C 0.483 175.767 175.510 -0.376 0.000 1.059 281 N CA 1.457 54.336 53.050 -0.285 0.000 0.720 281 N CB -1.258 37.143 38.487 -0.143 0.000 0.983 281 N HN 0.951 nan 8.380 nan 0.000 0.544 282 G N -1.086 107.295 108.800 -0.699 0.000 2.168 282 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 282 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 282 G C -0.313 174.321 174.900 -0.444 0.000 0.997 282 G CA 0.694 45.466 45.100 -0.548 0.000 0.708 282 G HN 0.492 nan 8.290 nan 0.000 0.520 283 E N -0.748 119.082 120.200 -0.617 0.000 2.210 283 E HA 0.587 4.936 4.350 -0.002 0.000 0.266 283 E C -0.586 175.723 176.600 -0.484 0.000 0.883 283 E CA -0.777 55.365 56.400 -0.430 0.000 0.761 283 E CB 1.271 30.740 29.700 -0.386 0.000 1.156 283 E HN 0.136 nan 8.360 nan 0.000 0.412 284 F N 1.793 121.597 119.950 -0.244 0.000 2.394 284 F HA 0.313 4.839 4.527 -0.002 0.000 0.340 284 F C -0.188 175.445 175.800 -0.278 0.000 1.105 284 F CA -0.387 57.545 58.000 -0.112 0.000 1.124 284 F CB 0.769 39.586 39.000 -0.306 0.000 1.145 284 F HN 0.311 nan 8.300 nan 0.000 0.505 285 Y N 3.326 123.943 120.300 0.528 0.000 2.346 285 Y HA 0.272 4.821 4.550 -0.001 0.000 0.332 285 Y C -0.341 175.890 175.900 0.552 0.000 0.985 285 Y CA -1.352 57.019 58.100 0.452 0.000 1.112 285 Y CB 1.160 39.760 38.460 0.232 0.000 1.170 285 Y HN 0.478 nan 8.280 nan 0.000 0.447 286 F N 5.498 125.740 119.950 0.487 0.000 2.563 286 F HA 0.219 4.745 4.527 -0.001 0.000 0.363 286 F C 0.933 176.760 175.800 0.046 0.000 1.123 286 F CA 0.287 58.310 58.000 0.038 0.000 1.307 286 F CB 0.626 39.623 39.000 -0.005 0.000 1.115 286 F HN 0.580 nan 8.300 nan 0.000 0.592 287 I N -0.089 119.865 120.570 -1.026 0.000 4.706 287 I HA 0.473 4.642 4.170 -0.002 0.000 0.321 287 I C -0.656 174.901 176.117 -0.932 0.000 1.249 287 I CA -0.186 60.715 61.300 -0.665 0.000 1.321 287 I CB 0.553 38.383 38.000 -0.284 0.000 1.342 287 I HN 0.551 nan 8.210 nan 0.000 0.463 288 E N 1.265 120.576 120.200 -1.483 0.000 2.400 288 E HA 0.427 4.776 4.350 -0.002 0.000 0.285 288 E C -1.753 174.577 176.600 -0.450 0.000 1.005 288 E CA -0.567 55.416 56.400 -0.695 0.000 0.816 288 E CB 2.294 31.803 29.700 -0.318 0.000 1.220 288 E HN 0.212 nan 8.360 nan 0.000 0.426 289 M N 3.569 123.153 119.600 -0.027 0.000 2.205 289 M HA 0.435 4.914 4.480 -0.002 0.000 0.344 289 M C -1.345 174.876 176.300 -0.133 0.000 1.085 289 M CA -0.670 54.550 55.300 -0.133 0.000 1.001 289 M CB 0.979 33.451 32.600 -0.213 0.000 1.626 289 M HN 0.410 nan 8.290 nan 0.000 0.442 290 N N 3.316 121.927 118.700 -0.147 0.000 2.426 290 N HA 0.185 4.924 4.740 -0.002 0.000 0.257 290 N C -0.321 175.170 175.510 -0.030 0.000 1.002 290 N CA -0.023 52.993 53.050 -0.057 0.000 0.942 290 N CB 1.337 39.809 38.487 -0.024 0.000 1.112 290 N HN 0.567 nan 8.380 nan 0.000 0.499 291 T N 0.377 114.964 114.554 0.055 0.000 3.540 291 T HA 0.463 4.812 4.350 -0.002 0.000 0.269 291 T C 0.308 175.118 174.700 0.183 0.000 1.481 291 T CA -0.705 61.506 62.100 0.186 0.000 1.224 291 T CB -0.468 68.538 68.868 0.230 0.000 1.192 291 T HN 0.731 nan 8.240 nan 0.000 0.756 292 R N -0.783 119.803 120.500 0.144 0.000 2.829 292 R HA 0.549 4.888 4.340 -0.002 0.000 0.283 292 R C -1.631 174.727 176.300 0.096 0.000 1.013 292 R CA -1.184 54.983 56.100 0.112 0.000 0.848 292 R CB 0.019 30.398 30.300 0.132 0.000 1.291 292 R HN 0.135 nan 8.270 nan 0.000 0.496 293 I N 1.231 121.853 120.570 0.087 0.000 2.836 293 I HA 0.098 4.267 4.170 -0.002 0.000 0.285 293 I C -0.214 175.990 176.117 0.145 0.000 1.174 293 I CA 0.552 61.894 61.300 0.069 0.000 1.405 293 I CB 0.839 38.830 38.000 -0.015 0.000 1.385 293 I HN 0.521 nan 8.210 nan 0.000 0.594 294 Q N 3.893 123.782 119.800 0.148 0.000 2.297 294 Q HA 0.328 4.667 4.340 -0.002 0.000 0.269 294 Q C 0.941 177.039 176.000 0.164 0.000 1.051 294 Q CA -0.903 54.973 55.803 0.121 0.000 0.869 294 Q CB 1.906 30.686 28.738 0.070 0.000 1.346 294 Q HN 0.537 nan 8.270 nan 0.000 0.457 295 V N 1.100 120.897 119.914 -0.195 0.000 2.282 295 V HA -0.266 3.853 4.120 -0.002 0.000 0.249 295 V C 1.639 177.712 176.094 -0.036 0.000 1.057 295 V CA 2.291 64.403 62.300 -0.312 0.000 1.032 295 V CB -0.500 31.003 31.823 -0.534 0.000 0.645 295 V HN 0.823 nan 8.190 nan 0.000 0.447 296 E N 0.905 121.089 120.200 -0.027 0.000 2.335 296 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 296 E C 1.520 178.121 176.600 0.001 0.000 1.077 296 E CA 0.070 56.451 56.400 -0.032 0.000 1.010 296 E CB -0.707 28.983 29.700 -0.017 0.000 1.141 296 E HN 0.899 nan 8.360 nan 0.000 0.452 297 H N 0.338 119.424 119.070 0.028 0.000 2.457 297 H HA 0.101 4.655 4.556 -0.002 0.000 0.294 297 H C -1.015 174.335 175.328 0.037 0.000 1.064 297 H CA 0.470 56.543 56.048 0.043 0.000 1.330 297 H CB -1.439 28.358 29.762 0.057 0.000 1.395 297 H HN 0.145 nan 8.280 nan 0.000 0.541 298 P HA -0.140 nan 4.420 nan 0.000 0.219 298 P C 2.225 179.474 177.300 -0.085 0.000 1.146 298 P CA 1.741 64.662 63.100 -0.298 0.000 0.808 298 P CB -0.207 31.300 31.700 -0.322 0.000 0.779 299 V N -3.593 116.292 119.914 -0.047 0.000 2.358 299 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 299 V C 1.925 178.034 176.094 0.025 0.000 1.047 299 V CA 2.519 64.826 62.300 0.011 0.000 1.035 299 V CB -2.258 29.576 31.823 0.019 0.000 0.658 299 V HN 0.041 nan 8.190 nan 0.000 0.452 300 T N 0.360 114.935 114.554 0.035 0.000 2.833 300 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 300 T C 1.795 176.521 174.700 0.043 0.000 1.054 300 T CA 1.983 64.112 62.100 0.048 0.000 1.135 300 T CB -0.345 68.568 68.868 0.076 0.000 0.869 300 T HN 0.709 nan 8.240 nan 0.000 0.466 301 E N 0.680 120.905 120.200 0.042 0.000 2.072 301 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 301 E C 2.207 178.799 176.600 -0.013 0.000 0.985 301 E CA 0.893 57.311 56.400 0.029 0.000 0.801 301 E CB -0.122 29.605 29.700 0.044 0.000 0.750 301 E HN 0.370 nan 8.360 nan 0.000 0.452 302 M N 0.417 120.007 119.600 -0.017 0.000 2.229 302 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 302 M C 2.481 178.724 176.300 -0.094 0.000 1.063 302 M CA 1.231 56.479 55.300 -0.087 0.000 1.114 302 M CB -0.751 31.871 32.600 0.036 0.000 1.387 302 M HN 0.226 nan 8.290 nan 0.000 0.420 303 I N -2.618 117.984 120.570 0.053 0.000 3.728 303 I HA 0.048 4.217 4.170 -0.002 0.000 0.307 303 I C 1.703 177.857 176.117 0.063 0.000 1.276 303 I CA 0.918 62.292 61.300 0.123 0.000 1.285 303 I CB -0.416 37.650 38.000 0.110 0.000 1.038 303 I HN 0.178 nan 8.210 nan 0.000 0.445 304 T N -3.465 111.102 114.554 0.022 0.000 2.978 304 T HA 0.433 4.782 4.350 -0.002 0.000 0.248 304 T C 1.678 176.379 174.700 0.001 0.000 1.018 304 T CA 0.604 62.713 62.100 0.015 0.000 1.026 304 T CB 0.470 69.341 68.868 0.005 0.000 1.032 304 T HN 0.548 nan 8.240 nan 0.000 0.485 305 G N 1.079 109.866 108.800 -0.022 0.000 2.176 305 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 305 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 305 G C 0.058 174.952 174.900 -0.009 0.000 0.979 305 G CA 0.016 45.100 45.100 -0.027 0.000 0.641 305 G HN 0.754 nan 8.290 nan 0.000 0.530 306 V N 1.836 121.750 119.914 0.001 0.000 2.432 306 V HA 0.420 4.539 4.120 -0.002 0.000 0.275 306 V C 0.201 176.311 176.094 0.027 0.000 1.043 306 V CA -0.613 61.693 62.300 0.010 0.000 0.925 306 V CB 1.771 33.598 31.823 0.007 0.000 0.985 306 V HN 0.343 nan 8.190 nan 0.000 0.466 307 D N 4.463 124.879 120.400 0.027 0.000 2.365 307 D HA 0.193 4.832 4.640 -0.002 0.000 0.237 307 D C 0.854 177.180 176.300 0.043 0.000 1.190 307 D CA -0.034 53.991 54.000 0.042 0.000 0.867 307 D CB 1.352 42.170 40.800 0.029 0.000 1.050 307 D HN 0.446 nan 8.370 nan 0.000 0.491 308 L N 4.081 125.345 121.223 0.067 0.000 2.156 308 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 308 L C 2.110 178.980 176.870 -0.001 0.000 1.095 308 L CA 0.300 55.163 54.840 0.039 0.000 0.770 308 L CB -0.100 41.996 42.059 0.061 0.000 0.914 308 L HN 0.508 nan 8.230 nan 0.000 0.439 309 I N 0.260 120.820 120.570 -0.017 0.000 2.202 309 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 309 I C 2.398 178.524 176.117 0.015 0.000 1.091 309 I CA 1.535 62.826 61.300 -0.015 0.000 1.368 309 I CB -0.990 36.982 38.000 -0.047 0.000 1.058 309 I HN 0.246 nan 8.210 nan 0.000 0.410 310 K N 0.480 120.887 120.400 0.013 0.000 2.103 310 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 310 K C 1.977 178.583 176.600 0.008 0.000 1.048 310 K CA 1.007 57.301 56.287 0.011 0.000 0.930 310 K CB -0.013 32.493 32.500 0.011 0.000 0.716 310 K HN 0.267 nan 8.250 nan 0.000 0.444 311 E N 1.031 121.236 120.200 0.009 0.000 2.106 311 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 311 E C 2.042 178.639 176.600 -0.004 0.000 0.984 311 E CA 1.103 57.506 56.400 0.005 0.000 0.806 311 E CB -0.022 29.685 29.700 0.011 0.000 0.750 311 E HN 0.394 nan 8.360 nan 0.000 0.458 312 Q N 0.274 120.070 119.800 -0.007 0.000 2.061 312 Q HA -0.135 4.203 4.340 -0.002 0.000 0.204 312 Q C 2.471 178.442 176.000 -0.048 0.000 0.984 312 Q CA 1.200 56.980 55.803 -0.039 0.000 0.846 312 Q CB -0.187 28.527 28.738 -0.040 0.000 0.902 312 Q HN 0.268 nan 8.270 nan 0.000 0.421 313 L N -0.051 121.164 121.223 -0.013 0.000 2.056 313 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 313 L C 2.521 179.382 176.870 -0.016 0.000 1.078 313 L CA 1.091 55.925 54.840 -0.009 0.000 0.749 313 L CB -0.385 41.683 42.059 0.015 0.000 0.901 313 L HN 0.155 nan 8.230 nan 0.000 0.433 314 R N 0.244 120.737 120.500 -0.011 0.000 2.073 314 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 314 R C 2.321 178.611 176.300 -0.017 0.000 1.134 314 R CA 1.502 57.596 56.100 -0.010 0.000 0.952 314 R CB -0.505 29.792 30.300 -0.006 0.000 0.850 314 R HN 0.283 nan 8.270 nan 0.000 0.433 315 I N 0.744 121.300 120.570 -0.023 0.000 2.163 315 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 315 I C 2.600 178.694 176.117 -0.039 0.000 1.085 315 I CA 1.449 62.731 61.300 -0.030 0.000 1.347 315 I CB -0.399 37.580 38.000 -0.035 0.000 1.044 315 I HN 0.221 nan 8.210 nan 0.000 0.408 316 A N 0.431 123.220 122.820 -0.052 0.000 2.019 316 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 316 A C 2.340 179.906 177.584 -0.031 0.000 1.164 316 A CA 1.706 53.711 52.037 -0.053 0.000 0.644 316 A CB -0.679 18.274 19.000 -0.078 0.000 0.805 316 A HN 0.454 nan 8.150 nan 0.000 0.449 317 A N -2.011 120.795 122.820 -0.023 0.000 2.238 317 A HA 0.413 4.732 4.320 -0.002 0.000 0.208 317 A C 1.774 179.350 177.584 -0.014 0.000 1.177 317 A CA 1.193 53.222 52.037 -0.014 0.000 0.804 317 A CB -0.809 18.185 19.000 -0.009 0.000 0.823 317 A HN 1.841 nan 8.150 nan 0.000 0.482 318 G N -1.472 107.318 108.800 -0.017 0.000 2.175 318 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.244 318 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.244 318 G C 0.066 174.959 174.900 -0.012 0.000 0.982 318 G CA 0.220 45.312 45.100 -0.015 0.000 0.641 318 G HN 0.586 nan 8.290 nan 0.000 0.527 319 Q N 1.180 120.974 119.800 -0.011 0.000 2.259 319 Q HA 0.426 4.765 4.340 -0.002 0.000 0.249 319 Q C -2.139 173.856 176.000 -0.008 0.000 0.914 319 Q CA -1.600 54.198 55.803 -0.008 0.000 0.904 319 Q CB 1.732 30.466 28.738 -0.007 0.000 1.213 319 Q HN 0.301 nan 8.270 nan 0.000 0.428 320 P HA 0.074 nan 4.420 nan 0.000 0.277 320 P C -0.345 176.953 177.300 -0.004 0.000 1.240 320 P CA -0.309 62.788 63.100 -0.005 0.000 0.798 320 P CB 0.710 32.407 31.700 -0.004 0.000 0.979 321 L N 1.403 122.624 121.223 -0.002 0.000 2.628 321 L HA -0.118 4.221 4.340 -0.002 0.000 0.292 321 L C 1.995 178.861 176.870 -0.007 0.000 1.250 321 L CA 0.393 55.231 54.840 -0.003 0.000 0.892 321 L CB -0.319 41.739 42.059 -0.003 0.000 1.138 321 L HN 0.535 nan 8.230 nan 0.000 0.502 322 S N 3.440 119.136 115.700 -0.006 0.000 2.515 322 S HA 0.065 4.534 4.470 -0.002 0.000 0.231 322 S C 0.380 174.973 174.600 -0.012 0.000 0.987 322 S CA 0.114 58.310 58.200 -0.007 0.000 0.936 322 S CB -0.490 62.708 63.200 -0.004 0.000 0.766 322 S HN 0.543 nan 8.310 nan 0.000 0.528 323 I N -2.667 117.891 120.570 -0.020 0.000 2.994 323 I HA 0.627 4.796 4.170 -0.002 0.000 0.306 323 I C -0.934 175.156 176.117 -0.045 0.000 1.195 323 I CA -1.429 59.852 61.300 -0.032 0.000 1.001 323 I CB 2.007 39.981 38.000 -0.043 0.000 1.244 323 I HN -0.266 nan 8.210 nan 0.000 0.437 324 K N 1.600 121.967 120.400 -0.056 0.000 2.168 324 K HA 0.352 4.671 4.320 -0.002 0.000 0.239 324 K C 0.213 176.743 176.600 -0.117 0.000 0.999 324 K CA -0.831 55.415 56.287 -0.067 0.000 0.900 324 K CB 1.348 33.818 32.500 -0.049 0.000 1.111 324 K HN 0.586 nan 8.250 nan 0.000 0.452 325 Q N 1.679 121.399 119.800 -0.133 0.000 2.135 325 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 325 Q C 1.435 177.292 176.000 -0.239 0.000 0.981 325 Q CA 2.162 57.832 55.803 -0.222 0.000 0.856 325 Q CB -0.095 28.524 28.738 -0.198 0.000 0.902 325 Q HN 0.681 nan 8.270 nan 0.000 0.425 326 E N -0.418 119.689 120.200 -0.155 0.000 2.265 326 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 326 E C 1.143 177.623 176.600 -0.200 0.000 0.996 326 E CA 1.386 57.706 56.400 -0.133 0.000 0.832 326 E CB -0.188 29.483 29.700 -0.049 0.000 0.756 326 E HN 0.495 nan 8.360 nan 0.000 0.491 327 E N 0.800 120.882 120.200 -0.198 0.000 2.479 327 E HA 0.080 4.429 4.350 -0.002 0.000 0.193 327 E C -0.462 175.935 176.600 -0.339 0.000 1.049 327 E CA -0.106 56.190 56.400 -0.174 0.000 0.870 327 E CB 0.870 30.533 29.700 -0.060 0.000 0.944 327 E HN 0.042 nan 8.360 nan 0.000 0.492 328 V N 3.186 122.812 119.914 -0.480 0.000 2.348 328 V HA 0.113 4.232 4.120 -0.002 0.000 0.270 328 V C -0.309 175.462 176.094 -0.539 0.000 1.037 328 V CA -0.371 61.693 62.300 -0.394 0.000 0.872 328 V CB 0.362 31.997 31.823 -0.312 0.000 1.002 328 V HN 0.211 nan 8.190 nan 0.000 0.464 329 H N 3.209 122.259 119.070 -0.033 0.000 2.529 329 H HA 0.397 4.951 4.556 -0.002 0.000 0.348 329 H C -0.565 174.767 175.328 0.007 0.000 1.079 329 H CA -0.675 55.367 56.048 -0.011 0.000 1.198 329 H CB 2.290 32.053 29.762 0.001 0.000 1.521 329 H HN 0.348 nan 8.280 nan 0.000 0.514 330 V N 4.586 124.574 119.914 0.124 0.000 2.415 330 V HA 0.114 4.233 4.120 -0.002 0.000 0.267 330 V C 0.737 176.899 176.094 0.113 0.000 1.042 330 V CA 0.219 62.575 62.300 0.094 0.000 1.000 330 V CB 0.072 31.937 31.823 0.070 0.000 1.015 330 V HN 0.555 nan 8.190 nan 0.000 0.478 331 R N 3.773 124.350 120.500 0.129 0.000 2.513 331 R HA 0.609 4.948 4.340 -0.002 0.000 0.301 331 R C 0.479 176.917 176.300 0.231 0.000 0.968 331 R CA 0.530 56.721 56.100 0.151 0.000 0.872 331 R CB 1.725 32.111 30.300 0.145 0.000 1.177 331 R HN 0.952 nan 8.270 nan 0.000 0.444 332 G N 2.292 111.185 108.800 0.155 0.000 2.562 332 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.250 332 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.250 332 G C -1.048 173.880 174.900 0.047 0.000 1.269 332 G CA 0.284 45.407 45.100 0.038 0.000 0.919 332 G HN 0.830 nan 8.290 nan 0.000 0.574 333 H N -1.019 117.900 119.070 -0.251 0.000 3.151 333 H HA 0.628 5.183 4.556 -0.002 0.000 0.333 333 H C -0.172 175.078 175.328 -0.129 0.000 1.093 333 H CA 0.374 56.344 56.048 -0.129 0.000 1.342 333 H CB 1.099 30.774 29.762 -0.145 0.000 1.983 333 H HN 1.488 nan 8.280 nan 0.000 0.503 334 A N 3.579 126.447 122.820 0.081 0.000 2.413 334 A HA 0.770 5.089 4.320 -0.002 0.000 0.307 334 A C -1.364 176.324 177.584 0.172 0.000 1.087 334 A CA -0.596 51.537 52.037 0.160 0.000 0.750 334 A CB 1.653 20.760 19.000 0.177 0.000 1.296 334 A HN 0.390 nan 8.150 nan 0.000 0.423 335 V N 1.144 121.162 119.914 0.173 0.000 2.709 335 V HA 0.506 4.625 4.120 -0.002 0.000 0.308 335 V C -0.371 175.797 176.094 0.124 0.000 1.062 335 V CA -0.524 61.883 62.300 0.179 0.000 0.901 335 V CB 1.774 33.736 31.823 0.232 0.000 1.003 335 V HN 0.992 nan 8.190 nan 0.000 0.425 336 E N 2.749 123.006 120.200 0.095 0.000 2.171 336 E HA 0.534 4.883 4.350 -0.002 0.000 0.271 336 E C -1.526 175.105 176.600 0.052 0.000 0.916 336 E CA -0.407 56.030 56.400 0.062 0.000 0.774 336 E CB 1.617 31.330 29.700 0.022 0.000 1.128 336 E HN 0.756 nan 8.360 nan 0.000 0.403 337 C N 4.639 123.976 119.300 0.061 0.000 2.322 337 C HA 0.473 4.932 4.460 -0.002 0.000 0.324 337 C C 0.030 175.057 174.990 0.062 0.000 1.284 337 C CA -0.765 58.282 59.018 0.049 0.000 1.606 337 C CB 0.393 28.170 27.740 0.061 0.000 2.251 337 C HN 0.724 nan 8.230 nan 0.000 0.502 338 R N 3.007 123.528 120.500 0.036 0.000 2.340 338 R HA 0.445 4.784 4.340 -0.002 0.000 0.300 338 R C -0.581 175.767 176.300 0.080 0.000 1.069 338 R CA -0.282 55.842 56.100 0.039 0.000 0.984 338 R CB 0.532 30.837 30.300 0.008 0.000 1.003 338 R HN 0.520 nan 8.270 nan 0.000 0.459 339 I N 3.144 123.781 120.570 0.111 0.000 2.312 339 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 339 I C -0.127 176.063 176.117 0.121 0.000 1.008 339 I CA -0.686 60.705 61.300 0.153 0.000 1.226 339 I CB 0.856 39.019 38.000 0.271 0.000 1.371 339 I HN 0.564 nan 8.210 nan 0.000 0.468 340 N N 3.939 122.705 118.700 0.110 0.000 2.342 340 N HA 0.560 5.299 4.740 -0.002 0.000 0.293 340 N C -0.235 175.333 175.510 0.095 0.000 1.026 340 N CA -0.657 52.453 53.050 0.100 0.000 0.857 340 N CB 2.179 40.723 38.487 0.095 0.000 1.256 340 N HN 0.703 nan 8.380 nan 0.000 0.484 341 A N 2.500 125.373 122.820 0.088 0.000 2.797 341 A HA 0.107 4.426 4.320 -0.002 0.000 0.296 341 A C 0.037 177.654 177.584 0.054 0.000 1.580 341 A CA 0.156 52.233 52.037 0.066 0.000 1.277 341 A CB -0.711 18.324 19.000 0.059 0.000 1.101 341 A HN 0.794 nan 8.150 nan 0.000 0.562 342 E N 1.497 121.727 120.200 0.050 0.000 2.408 342 E HA 0.357 4.706 4.350 -0.002 0.000 0.275 342 E C -1.491 175.103 176.600 -0.009 0.000 0.935 342 E CA -0.979 55.447 56.400 0.043 0.000 0.775 342 E CB 1.235 30.997 29.700 0.103 0.000 1.277 342 E HN 0.312 nan 8.360 nan 0.000 0.455 343 D N 2.414 122.783 120.400 -0.052 0.000 2.351 343 D HA 0.086 4.725 4.640 -0.002 0.000 0.251 343 D C -1.358 174.774 176.300 -0.279 0.000 1.137 343 D CA -1.985 51.941 54.000 -0.124 0.000 0.879 343 D CB 1.545 42.278 40.800 -0.112 0.000 1.181 343 D HN 0.276 nan 8.370 nan 0.000 0.448 344 P HA -0.047 nan 4.420 nan 0.000 0.225 344 P C 0.246 177.196 177.300 -0.583 0.000 1.156 344 P CA 0.969 63.850 63.100 -0.365 0.000 0.787 344 P CB 0.487 32.080 31.700 -0.179 0.000 0.802 345 N N -0.966 117.470 118.700 -0.440 0.000 2.454 345 N HA -0.031 4.708 4.740 -0.002 0.000 0.177 345 N C 1.675 176.974 175.510 -0.352 0.000 1.049 345 N CA 1.073 53.907 53.050 -0.360 0.000 0.887 345 N CB -0.202 38.179 38.487 -0.176 0.000 1.095 345 N HN 0.169 nan 8.380 nan 0.000 0.446 346 T N -2.584 111.784 114.554 -0.311 0.000 3.040 346 T HA 0.112 4.461 4.350 -0.002 0.000 0.252 346 T C 0.417 175.116 174.700 -0.001 0.000 1.064 346 T CA -0.010 62.017 62.100 -0.120 0.000 1.110 346 T CB -0.307 68.529 68.868 -0.054 0.000 0.921 346 T HN 0.123 nan 8.240 nan 0.000 0.480 347 F N 0.375 120.321 119.950 -0.007 0.000 3.034 347 F HA -0.139 4.386 4.527 -0.004 0.000 0.286 347 F C 0.124 175.923 175.800 -0.003 0.000 0.804 347 F CA -0.191 57.806 58.000 -0.005 0.000 1.161 347 F CB -2.424 36.571 39.000 -0.008 0.000 1.317 347 F HN 0.267 nan 8.300 nan 0.000 0.453 348 L N 1.052 122.332 121.223 0.094 0.000 2.357 348 L HA 0.465 4.804 4.340 -0.002 0.000 0.273 348 L C -1.735 175.158 176.870 0.038 0.000 1.080 348 L CA -2.037 52.839 54.840 0.060 0.000 0.803 348 L CB 0.546 42.620 42.059 0.025 0.000 1.174 348 L HN -0.349 nan 8.230 nan 0.000 0.443 349 P HA -0.113 nan 4.420 nan 0.000 0.263 349 P C -0.549 176.749 177.300 -0.003 0.000 1.168 349 P CA 0.352 63.465 63.100 0.021 0.000 0.759 349 P CB 0.494 32.200 31.700 0.010 0.000 0.782 350 S N 4.101 119.799 115.700 -0.002 0.000 2.328 350 S HA 0.389 4.858 4.470 -0.002 0.000 0.204 350 S C -2.324 172.263 174.600 -0.021 0.000 1.475 350 S CA -1.768 56.422 58.200 -0.018 0.000 1.148 350 S CB -0.257 62.932 63.200 -0.017 0.000 1.077 350 S HN 0.169 nan 8.310 nan 0.000 0.479 351 P HA 0.656 nan 4.420 nan 0.000 0.274 351 P C 0.382 177.642 177.300 -0.066 0.000 1.256 351 P CA 0.123 63.188 63.100 -0.057 0.000 0.795 351 P CB 0.930 32.574 31.700 -0.093 0.000 1.038 352 G N -0.585 108.163 108.800 -0.086 0.000 2.341 352 G HA2 0.162 4.121 3.960 -0.002 0.000 0.293 352 G HA3 0.162 4.121 3.960 -0.002 0.000 0.293 352 G C -1.796 173.036 174.900 -0.113 0.000 1.298 352 G CA -0.795 44.256 45.100 -0.083 0.000 0.868 352 G HN 0.599 nan 8.290 nan 0.000 0.540 353 K N 0.440 120.788 120.400 -0.088 0.000 2.248 353 K HA 0.543 4.862 4.320 -0.002 0.000 0.281 353 K C 0.273 176.840 176.600 -0.054 0.000 1.054 353 K CA -0.625 55.605 56.287 -0.095 0.000 0.903 353 K CB 0.475 32.939 32.500 -0.060 0.000 1.077 353 K HN 0.363 nan 8.250 nan 0.000 0.474 354 I N 5.014 125.547 120.570 -0.062 0.000 2.505 354 I HA -0.077 4.092 4.170 -0.002 0.000 0.287 354 I C 1.658 177.800 176.117 0.041 0.000 1.104 354 I CA 0.040 61.342 61.300 0.003 0.000 1.387 354 I CB 1.018 39.017 38.000 -0.002 0.000 1.404 354 I HN 0.840 nan 8.210 nan 0.000 0.528 355 T N 3.307 117.896 114.554 0.058 0.000 2.983 355 T HA 0.062 4.411 4.350 -0.002 0.000 0.250 355 T C 0.944 175.703 174.700 0.099 0.000 1.037 355 T CA 0.160 62.300 62.100 0.066 0.000 1.142 355 T CB 0.242 69.137 68.868 0.045 0.000 0.876 355 T HN 0.527 nan 8.240 nan 0.000 0.455 356 R N -0.248 120.321 120.500 0.116 0.000 2.621 356 R HA 0.642 4.981 4.340 -0.002 0.000 0.292 356 R C -2.195 174.244 176.300 0.231 0.000 0.969 356 R CA -1.113 55.071 56.100 0.140 0.000 0.887 356 R CB 1.707 32.054 30.300 0.079 0.000 1.180 356 R HN 0.356 nan 8.270 nan 0.000 0.450 357 F N 3.043 123.038 119.950 0.075 0.000 2.574 357 F HA 0.411 4.937 4.527 -0.002 0.000 0.313 357 F C -1.599 174.267 175.800 0.110 0.000 1.130 357 F CA -0.630 57.416 58.000 0.076 0.000 0.936 357 F CB 1.718 40.774 39.000 0.093 0.000 1.219 357 F HN 0.698 nan 8.300 nan 0.000 0.445 358 H N 4.055 122.518 119.070 -1.010 0.000 2.759 358 H HA 0.734 5.289 4.556 -0.002 0.000 0.354 358 H C -1.397 173.187 175.328 -1.239 0.000 1.074 358 H CA -0.306 55.177 56.048 -0.942 0.000 1.226 358 H CB 1.844 31.345 29.762 -0.436 0.000 1.648 358 H HN 0.892 nan 8.280 nan 0.000 0.529 359 A N 6.100 128.000 122.820 -1.534 0.000 2.310 359 A HA 0.508 4.827 4.320 -0.002 0.000 0.299 359 A C -2.376 174.673 177.584 -0.891 0.000 1.147 359 A CA -1.486 49.823 52.037 -1.215 0.000 0.818 359 A CB 0.046 18.552 19.000 -0.823 0.000 1.096 359 A HN 0.626 nan 8.150 nan 0.000 0.495 360 P HA 0.479 nan 4.420 nan 0.000 0.274 360 P C 0.178 177.364 177.300 -0.189 0.000 1.246 360 P CA 0.130 63.048 63.100 -0.303 0.000 0.795 360 P CB 1.370 32.952 31.700 -0.197 0.000 1.006 361 G N -1.887 106.867 108.800 -0.076 0.000 2.827 361 G HA2 0.709 4.668 3.960 -0.002 0.000 0.296 361 G HA3 0.709 4.668 3.960 -0.002 0.000 0.296 361 G C -0.548 174.380 174.900 0.047 0.000 1.362 361 G CA -0.391 44.707 45.100 -0.005 0.000 0.809 361 G HN 0.824 nan 8.290 nan 0.000 0.522 362 G N -1.733 107.117 108.800 0.083 0.000 2.422 362 G HA2 0.385 4.344 3.960 -0.002 0.000 0.607 362 G HA3 0.385 4.344 3.960 -0.002 0.000 0.607 362 G C -0.981 174.049 174.900 0.218 0.000 1.270 362 G CA -0.259 44.920 45.100 0.131 0.000 0.992 362 G HN 1.501 nan 8.290 nan 0.000 0.499 363 F N 2.257 122.239 119.950 0.052 0.000 2.467 363 F HA 0.512 5.038 4.527 -0.002 0.000 0.362 363 F C 1.534 177.393 175.800 0.099 0.000 1.090 363 F CA 0.460 58.502 58.000 0.069 0.000 1.202 363 F CB 0.756 39.794 39.000 0.063 0.000 1.113 363 F HN 2.188 nan 8.300 nan 0.000 0.541 364 G N 3.736 112.499 108.800 -0.062 0.000 2.162 364 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.260 364 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.260 364 G C -0.530 174.405 174.900 0.057 0.000 0.976 364 G CA 0.185 45.230 45.100 -0.092 0.000 0.655 364 G HN 0.766 nan 8.290 nan 0.000 0.533 365 V N 0.843 120.813 119.914 0.092 0.000 2.398 365 V HA 0.725 4.844 4.120 -0.002 0.000 0.286 365 V C 0.472 176.644 176.094 0.130 0.000 1.026 365 V CA -0.536 61.830 62.300 0.109 0.000 0.868 365 V CB 1.650 33.532 31.823 0.098 0.000 0.982 365 V HN 0.491 nan 8.190 nan 0.000 0.443 366 R N 4.940 125.529 120.500 0.149 0.000 2.532 366 R HA 0.367 4.706 4.340 -0.002 0.000 0.297 366 R C -1.648 174.799 176.300 0.245 0.000 0.984 366 R CA -0.604 55.591 56.100 0.159 0.000 0.884 366 R CB 1.609 31.964 30.300 0.091 0.000 1.182 366 R HN 0.842 nan 8.270 nan 0.000 0.442 367 W N 6.383 127.707 121.300 0.041 0.000 2.411 367 W HA 0.361 5.020 4.660 -0.002 0.000 0.317 367 W C -1.360 175.196 176.519 0.061 0.000 1.030 367 W CA -0.604 56.774 57.345 0.055 0.000 1.239 367 W CB 1.819 31.318 29.460 0.064 0.000 1.304 367 W HN 0.538 nan 8.180 nan 0.000 0.437 368 E N 4.806 124.657 120.200 -0.582 0.000 2.183 368 E HA 0.290 4.639 4.350 -0.002 0.000 0.250 368 E C -1.073 175.078 176.600 -0.748 0.000 0.901 368 E CA -0.127 55.978 56.400 -0.491 0.000 0.741 368 E CB 1.764 31.311 29.700 -0.256 0.000 1.182 368 E HN 0.331 nan 8.360 nan 0.000 0.425 369 S N 1.229 116.505 115.700 -0.705 0.000 2.543 369 S HA 0.184 4.653 4.470 -0.002 0.000 0.274 369 S C 0.265 174.766 174.600 -0.166 0.000 1.149 369 S CA -0.630 57.273 58.200 -0.494 0.000 0.866 369 S CB 0.555 63.242 63.200 -0.856 0.000 1.111 369 S HN 0.593 nan 8.310 nan 0.000 0.457 370 H N 2.806 121.749 119.070 -0.212 0.000 2.544 370 H HA 0.284 4.838 4.556 -0.002 0.000 0.269 370 H C 1.076 176.260 175.328 -0.239 0.000 0.970 370 H CA 0.266 56.208 56.048 -0.178 0.000 1.219 370 H CB -0.799 28.843 29.762 -0.200 0.000 1.421 370 H HN 0.658 nan 8.280 nan 0.000 0.555 371 I N -0.111 120.050 120.570 -0.683 0.000 2.836 371 I HA 0.323 4.492 4.170 -0.002 0.000 0.285 371 I C -0.492 175.280 176.117 -0.575 0.000 1.174 371 I CA -0.812 60.043 61.300 -0.742 0.000 1.405 371 I CB 0.478 38.114 38.000 -0.607 0.000 1.385 371 I HN 0.072 nan 8.210 nan 0.000 0.594 372 Y N 2.545 122.573 120.300 -0.452 0.000 2.689 372 Y HA 0.738 5.288 4.550 -0.001 0.000 0.333 372 Y C -0.519 175.375 175.900 -0.010 0.000 1.208 372 Y CA -1.594 56.360 58.100 -0.243 0.000 1.055 372 Y CB 0.515 38.942 38.460 -0.054 0.000 1.304 372 Y HN 0.819 nan 8.280 nan 0.000 0.455 373 A N 1.195 124.241 122.820 0.377 0.000 2.522 373 A HA 0.445 4.764 4.320 -0.002 0.000 0.256 373 A C 1.375 179.128 177.584 0.282 0.000 1.086 373 A CA 0.993 53.209 52.037 0.298 0.000 0.763 373 A CB -1.402 17.775 19.000 0.295 0.000 1.024 373 A HN 2.263 nan 8.150 nan 0.000 0.502 374 G N 0.890 109.775 108.800 0.142 0.000 2.176 374 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.232 374 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.232 374 G C 0.124 175.051 174.900 0.045 0.000 0.986 374 G CA 0.384 45.557 45.100 0.122 0.000 0.643 374 G HN 1.623 nan 8.290 nan 0.000 0.522 375 Y N 2.848 122.937 120.300 -0.352 0.000 2.442 375 Y HA 0.547 5.097 4.550 -0.001 0.000 0.330 375 Y C 0.574 176.319 175.900 -0.258 0.000 1.129 375 Y CA 0.510 58.272 58.100 -0.563 0.000 1.365 375 Y CB 0.871 38.581 38.460 -1.250 0.000 1.233 375 Y HN 0.086 nan 8.280 nan 0.000 0.529 376 T N 6.613 120.690 114.554 -0.795 0.000 2.771 376 T HA 0.323 4.672 4.350 -0.002 0.000 0.291 376 T C -0.621 173.446 174.700 -1.056 0.000 0.954 376 T CA -0.603 61.102 62.100 -0.659 0.000 1.045 376 T CB 0.643 69.323 68.868 -0.314 0.000 0.917 376 T HN 0.473 nan 8.240 nan 0.000 0.484 377 V N 7.523 127.085 119.914 -0.586 0.000 2.405 377 V HA 0.216 4.335 4.120 -0.002 0.000 0.264 377 V C -1.937 174.079 176.094 -0.129 0.000 1.048 377 V CA -1.672 60.451 62.300 -0.295 0.000 0.966 377 V CB 0.277 32.053 31.823 -0.077 0.000 1.015 377 V HN 0.715 nan 8.190 nan 0.000 0.477 378 P HA 0.241 nan 4.420 nan 0.000 0.274 378 P C -2.001 175.256 177.300 -0.071 0.000 1.231 378 P CA -1.704 61.434 63.100 0.063 0.000 0.790 378 P CB 0.256 32.192 31.700 0.394 0.000 0.951 379 P HA -0.030 nan 4.420 nan 0.000 0.245 379 P C 0.217 177.206 177.300 -0.518 0.000 1.212 379 P CA 1.034 63.853 63.100 -0.468 0.000 0.774 379 P CB -0.049 31.292 31.700 -0.597 0.000 0.999 380 Y N -1.648 118.472 120.300 -0.300 0.000 2.482 380 Y HA 0.154 4.703 4.550 -0.001 0.000 0.270 380 Y C 0.984 176.476 175.900 -0.680 0.000 1.152 380 Y CA -0.070 57.676 58.100 -0.589 0.000 1.292 380 Y CB -0.187 37.751 38.460 -0.870 0.000 1.070 380 Y HN -0.084 nan 8.280 nan 0.000 0.528 381 Y N -1.540 118.901 120.300 0.235 0.000 2.857 381 Y HA 0.363 4.914 4.550 0.001 0.000 0.318 381 Y C 0.074 176.050 175.900 0.126 0.000 1.313 381 Y CA -2.092 56.137 58.100 0.215 0.000 1.117 381 Y CB 0.161 38.780 38.460 0.265 0.000 1.344 381 Y HN -0.328 nan 8.280 nan 0.000 0.525 382 D N 0.085 120.650 120.400 0.276 0.000 2.378 382 D HA 0.029 4.668 4.640 -0.002 0.000 0.238 382 D C 1.049 177.440 176.300 0.152 0.000 1.180 382 D CA 0.559 54.649 54.000 0.150 0.000 0.895 382 D CB 0.997 41.852 40.800 0.092 0.000 1.192 382 D HN 0.601 nan 8.370 nan 0.000 0.438 383 S N 0.857 116.622 115.700 0.108 0.000 2.522 383 S HA -0.074 4.395 4.470 -0.002 0.000 0.227 383 S C 1.114 175.782 174.600 0.113 0.000 0.986 383 S CA -0.005 58.257 58.200 0.103 0.000 0.929 383 S CB -0.055 63.195 63.200 0.082 0.000 0.769 383 S HN 0.509 nan 8.310 nan 0.000 0.529 384 M N 3.392 123.057 119.600 0.109 0.000 2.538 384 M HA 0.255 4.734 4.480 -0.002 0.000 0.327 384 M C 0.830 177.222 176.300 0.154 0.000 1.545 384 M CA -0.150 55.213 55.300 0.104 0.000 1.380 384 M CB 0.155 32.796 32.600 0.068 0.000 1.657 384 M HN 0.514 nan 8.290 nan 0.000 0.459 385 I N 1.052 121.710 120.570 0.146 0.000 3.419 385 I HA 0.430 4.599 4.170 -0.002 0.000 0.286 385 I C 0.610 176.756 176.117 0.048 0.000 1.268 385 I CA 0.033 61.425 61.300 0.153 0.000 1.414 385 I CB -0.066 37.978 38.000 0.074 0.000 1.074 385 I HN 0.611 nan 8.210 nan 0.000 0.457 386 G N 1.158 109.965 108.800 0.011 0.000 2.579 386 G HA2 0.473 4.432 3.960 -0.002 0.000 0.292 386 G HA3 0.473 4.432 3.960 -0.002 0.000 0.292 386 G C -1.826 172.972 174.900 -0.171 0.000 1.484 386 G CA -0.907 44.066 45.100 -0.212 0.000 0.813 386 G HN 0.106 nan 8.290 nan 0.000 0.515 387 K N 0.220 120.422 120.400 -0.329 0.000 2.426 387 K HA 0.560 4.879 4.320 -0.002 0.000 0.254 387 K C -1.377 175.182 176.600 -0.068 0.000 0.936 387 K CA -0.844 55.363 56.287 -0.134 0.000 0.801 387 K CB 2.836 35.269 32.500 -0.111 0.000 1.139 387 K HN 0.292 nan 8.250 nan 0.000 0.424 388 L N 4.719 126.043 121.223 0.168 0.000 2.280 388 L HA 0.494 4.833 4.340 -0.002 0.000 0.287 388 L C -1.444 175.526 176.870 0.167 0.000 1.023 388 L CA -0.471 54.556 54.840 0.312 0.000 0.819 388 L CB 0.721 43.017 42.059 0.395 0.000 1.212 388 L HN 0.517 nan 8.230 nan 0.000 0.420 389 I N 4.725 125.383 120.570 0.146 0.000 2.433 389 I HA 0.468 4.637 4.170 -0.002 0.000 0.292 389 I C -0.715 175.476 176.117 0.123 0.000 1.001 389 I CA -0.089 61.273 61.300 0.104 0.000 1.119 389 I CB 1.771 39.804 38.000 0.055 0.000 1.289 389 I HN 0.493 nan 8.210 nan 0.000 0.438 390 C N 5.146 124.518 119.300 0.122 0.000 2.441 390 C HA 0.532 4.991 4.460 -0.002 0.000 0.318 390 C C -0.667 174.404 174.990 0.135 0.000 1.222 390 C CA -0.801 58.286 59.018 0.115 0.000 1.474 390 C CB 0.989 28.782 27.740 0.089 0.000 2.125 390 C HN 0.699 nan 8.230 nan 0.000 0.479 391 Y N 1.789 122.077 120.300 -0.020 0.000 2.446 391 Y HA 0.810 5.358 4.550 -0.002 0.000 0.338 391 Y C 0.144 175.988 175.900 -0.092 0.000 1.055 391 Y CA 0.109 58.187 58.100 -0.038 0.000 1.101 391 Y CB 1.699 40.121 38.460 -0.063 0.000 1.221 391 Y HN 0.833 nan 8.280 nan 0.000 0.460 392 G N 3.440 111.622 108.800 -1.029 0.000 2.698 392 G HA2 0.203 4.162 3.960 -0.002 0.000 0.293 392 G HA3 0.203 4.162 3.960 -0.002 0.000 0.293 392 G C -0.501 173.921 174.900 -0.796 0.000 1.437 392 G CA -0.571 44.093 45.100 -0.727 0.000 0.852 392 G HN 0.640 nan 8.290 nan 0.000 0.499 393 E N -0.211 119.743 120.200 -0.411 0.000 2.267 393 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 393 E C 0.537 177.041 176.600 -0.160 0.000 0.998 393 E CA 1.415 57.686 56.400 -0.215 0.000 0.830 393 E CB -0.228 29.428 29.700 -0.073 0.000 0.751 393 E HN 0.554 nan 8.360 nan 0.000 0.491 394 N N -1.074 117.517 118.700 -0.181 0.000 2.853 394 N HA 0.179 4.918 4.740 -0.002 0.000 0.258 394 N C 0.229 175.588 175.510 -0.253 0.000 1.444 394 N CA -0.795 52.161 53.050 -0.156 0.000 0.837 394 N CB 1.117 39.527 38.487 -0.130 0.000 1.489 394 N HN -0.169 nan 8.380 nan 0.000 0.529 395 R N -0.553 119.691 120.500 -0.426 0.000 2.091 395 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 395 R C 0.118 176.194 176.300 -0.374 0.000 1.136 395 R CA 2.018 57.682 56.100 -0.726 0.000 0.959 395 R CB -0.433 29.324 30.300 -0.905 0.000 0.856 395 R HN 0.645 nan 8.270 nan 0.000 0.437 396 D N -0.486 119.755 120.400 -0.265 0.000 2.178 396 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 396 D C 1.780 178.007 176.300 -0.122 0.000 0.980 396 D CA 0.946 54.843 54.000 -0.171 0.000 0.842 396 D CB 0.076 40.795 40.800 -0.135 0.000 0.948 396 D HN 0.086 nan 8.370 nan 0.000 0.472 397 V N 0.691 120.524 119.914 -0.134 0.000 2.379 397 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 397 V C 2.384 178.416 176.094 -0.102 0.000 1.044 397 V CA 1.527 63.762 62.300 -0.108 0.000 1.036 397 V CB -0.609 31.137 31.823 -0.128 0.000 0.664 397 V HN 0.188 nan 8.190 nan 0.000 0.453 398 A N 0.187 122.929 122.820 -0.131 0.000 1.877 398 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 398 A C 2.179 179.763 177.584 -0.000 0.000 1.186 398 A CA 1.977 53.971 52.037 -0.071 0.000 0.620 398 A CB -0.566 18.413 19.000 -0.034 0.000 0.822 398 A HN 0.477 nan 8.150 nan 0.000 0.443 399 I N -0.212 120.353 120.570 -0.007 0.000 2.163 399 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 399 I C 2.981 179.131 176.117 0.055 0.000 1.085 399 I CA 1.272 62.613 61.300 0.069 0.000 1.347 399 I CB -0.349 37.678 38.000 0.045 0.000 1.044 399 I HN 0.373 nan 8.210 nan 0.000 0.408 400 A N 0.409 123.237 122.820 0.013 0.000 1.933 400 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 400 A C 2.374 179.971 177.584 0.022 0.000 1.175 400 A CA 1.495 53.541 52.037 0.016 0.000 0.628 400 A CB -0.553 18.446 19.000 -0.002 0.000 0.814 400 A HN 0.301 nan 8.150 nan 0.000 0.444 401 R N -1.893 118.616 120.500 0.015 0.000 2.096 401 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 401 R C 2.177 178.502 176.300 0.041 0.000 1.127 401 R CA 1.666 57.781 56.100 0.025 0.000 0.968 401 R CB -0.321 29.986 30.300 0.012 0.000 0.861 401 R HN 0.540 nan 8.270 nan 0.000 0.440 402 M N 1.237 120.870 119.600 0.055 0.000 2.080 402 M HA -0.189 4.290 4.480 -0.002 0.000 0.260 402 M C 1.583 177.916 176.300 0.054 0.000 1.068 402 M CA 1.828 57.169 55.300 0.068 0.000 1.109 402 M CB -0.066 32.589 32.600 0.092 0.000 1.342 402 M HN -0.101 nan 8.290 nan 0.000 0.405 403 K N -0.431 120.000 120.400 0.052 0.000 2.063 403 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 403 K C 1.704 178.321 176.600 0.028 0.000 1.048 403 K CA 1.661 57.972 56.287 0.041 0.000 0.928 403 K CB -0.381 32.145 32.500 0.042 0.000 0.713 403 K HN 0.428 nan 8.250 nan 0.000 0.442 404 N N 0.560 119.276 118.700 0.027 0.000 2.207 404 N HA -0.069 4.670 4.740 -0.002 0.000 0.182 404 N C 1.692 177.208 175.510 0.010 0.000 1.020 404 N CA 1.146 54.207 53.050 0.018 0.000 0.858 404 N CB -0.340 38.160 38.487 0.022 0.000 0.991 404 N HN 0.148 nan 8.380 nan 0.000 0.427 405 A N 1.424 124.253 122.820 0.016 0.000 1.940 405 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 405 A C 2.337 179.908 177.584 -0.021 0.000 1.176 405 A CA 0.970 53.007 52.037 -0.000 0.000 0.631 405 A CB -0.736 18.281 19.000 0.027 0.000 0.814 405 A HN 0.199 nan 8.150 nan 0.000 0.446 406 L N -0.832 120.393 121.223 0.003 0.000 2.027 406 L HA -0.202 4.137 4.340 -0.002 0.000 0.206 406 L C 2.799 179.660 176.870 -0.014 0.000 1.074 406 L CA 1.125 55.965 54.840 -0.000 0.000 0.745 406 L CB -0.564 41.509 42.059 0.022 0.000 0.898 406 L HN 0.387 nan 8.230 nan 0.000 0.433 407 Q N 0.069 119.865 119.800 -0.007 0.000 2.234 407 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 407 Q C 1.885 177.871 176.000 -0.023 0.000 0.980 407 Q CA 1.459 57.256 55.803 -0.010 0.000 0.869 407 Q CB -0.165 28.571 28.738 -0.003 0.000 0.912 407 Q HN 0.624 nan 8.270 nan 0.000 0.436 408 E N -0.049 120.132 120.200 -0.033 0.000 2.190 408 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 408 E C 0.219 176.775 176.600 -0.074 0.000 0.978 408 E CA -0.347 56.032 56.400 -0.035 0.000 0.839 408 E CB 0.196 29.880 29.700 -0.027 0.000 0.787 408 E HN 0.049 nan 8.360 nan 0.000 0.473 409 L N 2.206 123.349 121.223 -0.133 0.000 2.534 409 L HA 0.071 4.410 4.340 -0.002 0.000 0.271 409 L C -0.578 176.213 176.870 -0.132 0.000 1.178 409 L CA 0.882 55.587 54.840 -0.225 0.000 0.907 409 L CB 0.076 42.007 42.059 -0.214 0.000 1.164 409 L HN -0.052 nan 8.230 nan 0.000 0.482 410 I N 7.062 127.532 120.570 -0.166 0.000 2.406 410 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 410 I C -0.559 175.578 176.117 0.034 0.000 0.999 410 I CA -0.366 60.897 61.300 -0.061 0.000 1.124 410 I CB 1.335 39.302 38.000 -0.054 0.000 1.289 410 I HN 0.506 nan 8.210 nan 0.000 0.441 411 I N 5.302 125.938 120.570 0.110 0.000 2.595 411 I HA 0.244 4.413 4.170 -0.002 0.000 0.276 411 I C -1.237 174.951 176.117 0.118 0.000 1.109 411 I CA -0.495 60.927 61.300 0.203 0.000 1.084 411 I CB 1.194 39.330 38.000 0.227 0.000 1.206 411 I HN 0.401 nan 8.210 nan 0.000 0.486 412 D N 3.408 123.872 120.400 0.106 0.000 2.277 412 D HA 0.624 5.263 4.640 -0.002 0.000 0.250 412 D C 1.093 177.426 176.300 0.055 0.000 1.032 412 D CA 0.475 54.513 54.000 0.064 0.000 0.947 412 D CB 2.077 42.907 40.800 0.051 0.000 1.159 412 D HN 0.745 nan 8.370 nan 0.000 0.460 413 G N 0.015 108.834 108.800 0.032 0.000 2.232 413 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.226 413 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.226 413 G C 0.310 175.213 174.900 0.004 0.000 0.996 413 G CA 0.391 45.501 45.100 0.016 0.000 0.626 413 G HN 0.620 nan 8.290 nan 0.000 0.509 414 I N -2.787 117.790 120.570 0.013 0.000 3.095 414 I HA 0.810 4.979 4.170 -0.002 0.000 0.310 414 I C -0.577 175.548 176.117 0.013 0.000 1.196 414 I CA -1.693 59.610 61.300 0.005 0.000 0.985 414 I CB 1.713 39.715 38.000 0.003 0.000 1.250 414 I HN -0.090 nan 8.210 nan 0.000 0.446 415 K N 1.849 122.251 120.400 0.004 0.000 2.172 415 K HA 0.597 4.916 4.320 -0.002 0.000 0.276 415 K C -0.246 176.366 176.600 0.020 0.000 1.013 415 K CA -0.407 55.881 56.287 0.003 0.000 0.913 415 K CB 1.645 34.133 32.500 -0.020 0.000 1.055 415 K HN 0.842 nan 8.250 nan 0.000 0.461 416 T N -1.814 112.759 114.554 0.031 0.000 2.864 416 T HA 0.211 4.560 4.350 -0.002 0.000 0.289 416 T C 0.374 175.104 174.700 0.051 0.000 1.082 416 T CA -1.014 61.119 62.100 0.055 0.000 1.009 416 T CB 0.983 69.901 68.868 0.084 0.000 1.234 416 T HN 0.598 nan 8.240 nan 0.000 0.526 417 N N 0.751 119.496 118.700 0.074 0.000 2.370 417 N HA 0.019 4.758 4.740 -0.002 0.000 0.198 417 N C 1.420 176.971 175.510 0.069 0.000 1.156 417 N CA -0.043 53.054 53.050 0.079 0.000 0.839 417 N CB -0.628 37.924 38.487 0.108 0.000 0.989 417 N HN 0.390 nan 8.380 nan 0.000 0.468 418 V N 1.126 121.080 119.914 0.067 0.000 2.282 418 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 418 V C 1.776 177.893 176.094 0.039 0.000 1.057 418 V CA 2.196 64.531 62.300 0.058 0.000 1.032 418 V CB -0.495 31.359 31.823 0.053 0.000 0.645 418 V HN 0.261 nan 8.190 nan 0.000 0.447 419 D N -0.260 120.159 120.400 0.031 0.000 2.123 419 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 419 D C 1.938 178.254 176.300 0.027 0.000 0.992 419 D CA 1.311 55.325 54.000 0.023 0.000 0.833 419 D CB -0.347 40.462 40.800 0.014 0.000 0.954 419 D HN 0.394 nan 8.370 nan 0.000 0.455 420 L N 0.867 122.113 121.223 0.039 0.000 2.056 420 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 420 L C 1.969 178.853 176.870 0.024 0.000 1.078 420 L CA 1.628 56.497 54.840 0.048 0.000 0.749 420 L CB -0.554 41.561 42.059 0.093 0.000 0.901 420 L HN -0.103 nan 8.230 nan 0.000 0.433 421 Q N -0.050 119.762 119.800 0.020 0.000 2.084 421 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 421 Q C 2.400 178.387 176.000 -0.022 0.000 0.978 421 Q CA 2.225 58.021 55.803 -0.011 0.000 0.844 421 Q CB -0.382 28.363 28.738 0.012 0.000 0.898 421 Q HN 0.625 nan 8.270 nan 0.000 0.426 422 I N 0.311 120.884 120.570 0.005 0.000 2.264 422 I HA -0.302 3.867 4.170 -0.002 0.000 0.248 422 I C 2.580 178.706 176.117 0.014 0.000 1.111 422 I CA 1.152 62.459 61.300 0.012 0.000 1.382 422 I CB -0.226 37.785 38.000 0.019 0.000 1.060 422 I HN 0.158 nan 8.210 nan 0.000 0.418 423 R N 0.566 121.075 120.500 0.015 0.000 2.081 423 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 423 R C 2.324 178.638 176.300 0.023 0.000 1.131 423 R CA 1.402 57.517 56.100 0.026 0.000 0.960 423 R CB -0.250 30.068 30.300 0.030 0.000 0.856 423 R HN 0.348 nan 8.270 nan 0.000 0.436 424 I N 0.349 120.904 120.570 -0.025 0.000 2.226 424 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 424 I C 2.153 178.180 176.117 -0.151 0.000 1.100 424 I CA 0.990 62.229 61.300 -0.102 0.000 1.374 424 I CB -0.174 37.691 38.000 -0.225 0.000 1.057 424 I HN 0.150 nan 8.210 nan 0.000 0.413 425 M N 0.151 119.685 119.600 -0.109 0.000 2.279 425 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 425 M C 1.476 177.876 176.300 0.167 0.000 1.062 425 M CA 1.465 56.802 55.300 0.061 0.000 1.099 425 M CB -1.305 31.331 32.600 0.061 0.000 1.394 425 M HN 0.267 nan 8.290 nan 0.000 0.426 426 N N 0.493 119.256 118.700 0.104 0.000 2.412 426 N HA -0.029 4.710 4.740 -0.002 0.000 0.184 426 N C 0.174 175.760 175.510 0.126 0.000 1.101 426 N CA 0.200 53.312 53.050 0.104 0.000 0.881 426 N CB 0.029 38.557 38.487 0.068 0.000 0.969 426 N HN 0.349 nan 8.380 nan 0.000 0.459 427 D N 1.775 122.272 120.400 0.163 0.000 2.371 427 D HA -0.049 4.590 4.640 -0.002 0.000 0.256 427 D C 1.119 177.536 176.300 0.195 0.000 1.193 427 D CA 0.018 54.131 54.000 0.189 0.000 0.881 427 D CB 1.106 42.048 40.800 0.237 0.000 1.143 427 D HN 0.359 nan 8.370 nan 0.000 0.473 428 E N 3.325 123.609 120.200 0.140 0.000 2.265 428 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 428 E C 0.726 177.372 176.600 0.077 0.000 0.996 428 E CA 0.636 57.095 56.400 0.098 0.000 0.832 428 E CB 0.037 29.782 29.700 0.075 0.000 0.756 428 E HN 0.365 nan 8.360 nan 0.000 0.491 429 N N 0.502 119.240 118.700 0.063 0.000 2.207 429 N HA -0.083 4.656 4.740 -0.002 0.000 0.182 429 N C 1.574 177.050 175.510 -0.056 0.000 1.020 429 N CA 0.864 53.873 53.050 -0.069 0.000 0.858 429 N CB -0.377 37.931 38.487 -0.297 0.000 0.991 429 N HN 0.236 nan 8.380 nan 0.000 0.427 430 F N 2.367 122.242 119.950 -0.125 0.000 2.161 430 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 430 F C 2.335 178.120 175.800 -0.024 0.000 1.089 430 F CA 1.425 59.385 58.000 -0.066 0.000 1.282 430 F CB 0.096 39.094 39.000 -0.004 0.000 1.010 430 F HN 0.044 nan 8.300 nan 0.000 0.485 431 Q N -1.109 118.629 119.800 -0.104 0.000 2.172 431 Q HA -0.228 4.111 4.340 -0.002 0.000 0.200 431 Q C 2.192 178.084 176.000 -0.180 0.000 0.964 431 Q CA 1.263 56.950 55.803 -0.194 0.000 0.855 431 Q CB -0.495 28.222 28.738 -0.035 0.000 0.918 431 Q HN 0.552 nan 8.270 nan 0.000 0.444 432 H N 0.101 119.072 119.070 -0.165 0.000 2.389 432 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 432 H C 0.624 175.848 175.328 -0.173 0.000 1.081 432 H CA 1.661 57.625 56.048 -0.140 0.000 1.345 432 H CB 0.125 29.829 29.762 -0.097 0.000 1.393 432 H HN 0.276 nan 8.280 nan 0.000 0.520 433 G N -1.900 106.839 108.800 -0.102 0.000 2.699 433 G HA2 0.082 4.041 3.960 -0.002 0.000 0.686 433 G HA3 0.082 4.041 3.960 -0.002 0.000 0.686 433 G C 0.647 175.566 174.900 0.033 0.000 1.301 433 G CA 0.230 45.249 45.100 -0.134 0.000 0.816 433 G HN 1.044 nan 8.290 nan 0.000 0.595 434 G N -1.279 107.533 108.800 0.021 0.000 2.147 434 G HA2 0.166 4.125 3.960 -0.002 0.000 0.244 434 G HA3 0.166 4.125 3.960 -0.002 0.000 0.244 434 G C 0.909 175.836 174.900 0.046 0.000 1.005 434 G CA 1.385 46.525 45.100 0.067 0.000 0.713 434 G HN 2.777 nan 8.290 nan 0.000 0.515 435 T N -0.482 114.072 114.554 0.000 0.000 2.926 435 T HA 0.453 4.802 4.350 -0.002 0.000 0.307 435 T C 0.782 175.519 174.700 0.062 0.000 1.059 435 T CA 0.168 62.238 62.100 -0.049 0.000 1.122 435 T CB 1.206 69.936 68.868 -0.230 0.000 0.972 435 T HN 0.909 nan 8.240 nan 0.000 0.545 436 N N 1.791 120.546 118.700 0.092 0.000 2.379 436 N HA 0.235 4.974 4.740 -0.002 0.000 0.260 436 N C 1.317 176.863 175.510 0.059 0.000 1.254 436 N CA -0.799 52.301 53.050 0.083 0.000 0.958 436 N CB 0.128 38.664 38.487 0.081 0.000 1.208 436 N HN 0.789 nan 8.380 nan 0.000 0.532 437 I N -4.188 116.336 120.570 -0.078 0.000 2.916 437 I HA -0.092 4.077 4.170 -0.002 0.000 0.267 437 I C 0.547 176.534 176.117 -0.216 0.000 1.263 437 I CA 1.056 62.263 61.300 -0.156 0.000 1.471 437 I CB -0.485 37.388 38.000 -0.210 0.000 1.089 437 I HN 0.445 nan 8.210 nan 0.000 0.468 438 H N -0.821 118.307 119.070 0.096 0.000 2.575 438 H HA 0.052 4.607 4.556 -0.002 0.000 0.267 438 H C 1.575 176.940 175.328 0.062 0.000 0.966 438 H CA 0.380 56.463 56.048 0.058 0.000 1.165 438 H CB -0.228 29.569 29.762 0.058 0.000 1.433 438 H HN 0.435 nan 8.280 nan 0.000 0.544 439 Y N 1.873 122.226 120.300 0.088 0.000 2.097 439 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 439 Y C 2.407 178.331 175.900 0.041 0.000 1.152 439 Y CA 1.239 59.381 58.100 0.069 0.000 1.136 439 Y CB -0.380 38.121 38.460 0.069 0.000 0.975 439 Y HN 0.114 nan 8.280 nan 0.000 0.498 440 L N 0.775 122.010 121.223 0.020 0.000 2.079 440 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 440 L C 2.044 178.818 176.870 -0.159 0.000 1.081 440 L CA 2.076 56.864 54.840 -0.086 0.000 0.752 440 L CB -0.802 41.246 42.059 -0.019 0.000 0.896 440 L HN 0.331 nan 8.230 nan 0.000 0.433 441 E N -0.800 119.331 120.200 -0.115 0.000 2.152 441 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 441 E C 2.070 178.600 176.600 -0.116 0.000 0.983 441 E CA 0.974 57.307 56.400 -0.111 0.000 0.818 441 E CB -0.005 29.648 29.700 -0.079 0.000 0.758 441 E HN 0.500 nan 8.360 nan 0.000 0.467 442 K N 0.734 121.047 120.400 -0.145 0.000 2.228 442 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 442 K C 2.102 178.569 176.600 -0.222 0.000 1.051 442 K CA 0.612 56.806 56.287 -0.154 0.000 0.960 442 K CB 0.087 32.517 32.500 -0.117 0.000 0.743 442 K HN -0.072 nan 8.250 nan 0.000 0.458 443 K N 1.248 121.425 120.400 -0.371 0.000 2.062 443 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 443 K C 1.783 178.297 176.600 -0.144 0.000 1.051 443 K CA 0.975 57.069 56.287 -0.323 0.000 0.941 443 K CB 0.106 32.332 32.500 -0.457 0.000 0.719 443 K HN 0.059 nan 8.250 nan 0.000 0.440 444 L N -0.201 120.955 121.223 -0.112 0.000 2.341 444 L HA 0.139 4.478 4.340 -0.002 0.000 0.214 444 L C 0.849 177.709 176.870 -0.018 0.000 1.115 444 L CA 0.495 55.317 54.840 -0.030 0.000 0.820 444 L CB -0.011 42.051 42.059 0.005 0.000 0.944 444 L HN 0.456 nan 8.230 nan 0.000 0.452 445 G N 1.084 109.856 108.800 -0.046 0.000 2.470 445 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.286 445 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.286 445 G C -0.555 174.335 174.900 -0.017 0.000 1.115 445 G CA -0.167 44.915 45.100 -0.030 0.000 1.122 445 G HN 0.153 nan 8.290 nan 0.000 0.522 446 L N 0.000 121.202 121.223 -0.035 0.000 2.949 446 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 446 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 446 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502