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 1uod_1_A DATA FIRST_RESID 20 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGHEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXXXLA DATA SEQUENCE DNEMEFGVGI HGEPGIDRRP FSSLDQTVDE MFDTLLVNGS YHRTLRFWDY DATA SEQUENCE QQGSWQEEQQ TKQPLQSGDR VIALVNNLGA TPLSELYGVY NRLTTRCQQA DATA SEQUENCE GLTIERNLIG AYCTSLDMTG FSITLLKVDD ETLALWDAPV HTPALNWGK 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.285 176.300 -0.025 0.000 2.045 20 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 20 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 21 V N 2.110 122.006 119.914 -0.030 0.000 2.427 21 V HA -0.116 4.004 4.120 0.000 0.000 0.248 21 V C 2.068 178.142 176.094 -0.034 0.000 1.051 21 V CA 1.154 63.434 62.300 -0.033 0.000 1.048 21 V CB -0.522 31.277 31.823 -0.040 0.000 0.666 21 V HN 0.514 nan 8.190 nan 0.000 0.456 22 L N 1.376 122.578 121.223 -0.035 0.000 2.141 22 L HA -0.028 4.313 4.340 0.000 0.000 0.209 22 L C 2.068 178.925 176.870 -0.021 0.000 1.094 22 L CA 2.144 56.966 54.840 -0.031 0.000 0.763 22 L CB -1.184 40.857 42.059 -0.030 0.000 0.908 22 L HN 0.299 nan 8.230 nan 0.000 0.437 23 D N -0.231 120.157 120.400 -0.020 0.000 2.117 23 D HA -0.176 4.464 4.640 0.000 0.000 0.197 23 D C 2.101 178.389 176.300 -0.020 0.000 0.987 23 D CA 1.319 55.309 54.000 -0.018 0.000 0.829 23 D CB 0.086 40.875 40.800 -0.019 0.000 0.961 23 D HN 0.510 nan 8.370 nan 0.000 0.460 24 E N 0.246 120.433 120.200 -0.022 0.000 2.106 24 E HA -0.145 4.205 4.350 0.000 0.000 0.192 24 E C 2.172 178.759 176.600 -0.022 0.000 0.984 24 E CA 0.632 57.018 56.400 -0.023 0.000 0.806 24 E CB 0.015 29.701 29.700 -0.024 0.000 0.750 24 E HN 0.386 nan 8.360 nan 0.000 0.458 25 Q N 0.325 120.112 119.800 -0.022 0.000 2.084 25 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 25 Q C 2.310 178.305 176.000 -0.008 0.000 0.978 25 Q CA 1.022 56.814 55.803 -0.019 0.000 0.844 25 Q CB -0.058 28.665 28.738 -0.024 0.000 0.898 25 Q HN 0.302 nan 8.270 nan 0.000 0.426 26 L N 0.076 121.296 121.223 -0.006 0.000 2.109 26 L HA -0.089 4.251 4.340 0.000 0.000 0.207 26 L C 2.506 179.374 176.870 -0.004 0.000 1.086 26 L CA 0.653 55.495 54.840 0.003 0.000 0.760 26 L CB -0.523 41.539 42.059 0.005 0.000 0.910 26 L HN 0.197 nan 8.230 nan 0.000 0.437 27 A N 0.461 123.272 122.820 -0.014 0.000 1.908 27 A HA -0.154 4.166 4.320 0.000 0.000 0.218 27 A C 2.392 179.963 177.584 -0.020 0.000 1.181 27 A CA 1.837 53.862 52.037 -0.021 0.000 0.627 27 A CB -1.229 17.755 19.000 -0.025 0.000 0.818 27 A HN 0.438 nan 8.150 nan 0.000 0.445 28 G N -0.248 108.541 108.800 -0.018 0.000 2.418 28 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 28 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 28 G C 1.502 176.392 174.900 -0.017 0.000 1.158 28 G CA 1.146 46.231 45.100 -0.024 0.000 0.771 28 G HN 0.519 nan 8.290 nan 0.000 0.545 29 L N 1.385 122.618 121.223 0.017 0.000 2.012 29 L HA 0.059 4.399 4.340 0.000 0.000 0.210 29 L C 3.064 179.987 176.870 0.088 0.000 1.073 29 L CA 2.414 57.302 54.840 0.080 0.000 0.748 29 L CB -0.661 41.444 42.059 0.078 0.000 0.891 29 L HN 0.229 nan 8.230 nan 0.000 0.431 30 A N -0.609 122.233 122.820 0.037 0.000 1.902 30 A HA -0.240 4.081 4.320 0.000 0.000 0.217 30 A C 2.321 179.901 177.584 -0.007 0.000 1.181 30 A CA 2.058 54.107 52.037 0.021 0.000 0.623 30 A CB -0.557 18.435 19.000 -0.014 0.000 0.818 30 A HN 0.535 nan 8.150 nan 0.000 0.443 31 K N -0.314 120.066 120.400 -0.033 0.000 2.097 31 K HA -0.025 4.295 4.320 0.000 0.000 0.206 31 K C 2.150 178.691 176.600 -0.097 0.000 1.049 31 K CA 1.096 57.350 56.287 -0.055 0.000 0.933 31 K CB -0.275 32.193 32.500 -0.053 0.000 0.717 31 K HN 0.445 nan 8.250 nan 0.000 0.442 32 A N 0.824 123.549 122.820 -0.158 0.000 2.014 32 A HA -0.074 4.247 4.320 0.000 0.000 0.218 32 A C 0.358 177.627 177.584 -0.524 0.000 1.163 32 A CA 0.861 52.685 52.037 -0.355 0.000 0.652 32 A CB -0.074 18.646 19.000 -0.467 0.000 0.808 32 A HN 0.229 nan 8.150 nan 0.000 0.449 33 H N -0.842 118.217 119.070 -0.017 0.000 2.854 33 H HA 0.218 4.774 4.556 0.000 0.000 0.275 33 H C -2.179 173.140 175.328 -0.015 0.000 1.198 33 H CA -1.695 54.345 56.048 -0.014 0.000 1.489 33 H CB 1.036 30.791 29.762 -0.011 0.000 1.519 33 H HN 0.248 nan 8.280 nan 0.000 0.503 34 P HA -0.129 nan 4.420 nan 0.000 0.228 34 P C 1.359 178.683 177.300 0.040 0.000 1.151 34 P CA 0.784 63.903 63.100 0.032 0.000 0.770 34 P CB 0.245 31.950 31.700 0.008 0.000 0.786 35 S N -1.436 114.302 115.700 0.064 0.000 2.555 35 S HA 0.034 4.504 4.470 0.000 0.000 0.230 35 S C 0.818 175.443 174.600 0.042 0.000 0.978 35 S CA 0.026 58.251 58.200 0.042 0.000 0.934 35 S CB -0.891 62.330 63.200 0.036 0.000 0.766 35 S HN 0.071 nan 8.310 nan 0.000 0.533 36 L N 0.937 122.193 121.223 0.055 0.000 2.330 36 L HA 0.555 4.895 4.340 0.000 0.000 0.271 36 L C -0.490 176.394 176.870 0.024 0.000 1.013 36 L CA -0.677 54.194 54.840 0.051 0.000 0.816 36 L CB 2.088 44.184 42.059 0.060 0.000 1.287 36 L HN -0.054 nan 8.230 nan 0.000 0.435 37 T N 2.779 117.345 114.554 0.020 0.000 2.812 37 T HA 0.429 4.779 4.350 0.000 0.000 0.282 37 T C -0.736 173.884 174.700 -0.134 0.000 0.990 37 T CA -0.360 61.683 62.100 -0.096 0.000 0.960 37 T CB 1.583 70.356 68.868 -0.158 0.000 0.948 37 T HN 0.229 nan 8.240 nan 0.000 0.438 38 L N 5.478 126.589 121.223 -0.186 0.000 2.265 38 L HA 0.402 4.742 4.340 0.000 0.000 0.288 38 L C -0.172 176.506 176.870 -0.320 0.000 1.058 38 L CA -0.125 54.628 54.840 -0.145 0.000 0.809 38 L CB 0.073 42.081 42.059 -0.085 0.000 1.179 38 L HN 0.642 nan 8.230 nan 0.000 0.429 39 H N 4.316 123.188 119.070 -0.331 0.000 2.496 39 H HA 0.496 5.052 4.556 0.000 0.000 0.342 39 H C -0.830 174.296 175.328 -0.337 0.000 1.170 39 H CA -0.831 54.951 56.048 -0.444 0.000 1.274 39 H CB 1.471 30.642 29.762 -0.986 0.000 1.538 39 H HN 0.552 nan 8.280 nan 0.000 0.542 40 Q N 0.928 120.660 119.800 -0.113 0.000 2.413 40 Q HA 0.170 4.510 4.340 0.000 0.000 0.276 40 Q C -0.682 175.303 176.000 -0.024 0.000 1.099 40 Q CA -0.858 54.904 55.803 -0.068 0.000 0.814 40 Q CB 2.127 30.836 28.738 -0.049 0.000 1.379 40 Q HN 0.622 nan 8.270 nan 0.000 0.436 41 D N 1.182 121.583 120.400 0.002 0.000 2.956 41 D HA -0.096 4.544 4.640 0.000 0.000 0.240 41 D C -2.212 174.136 176.300 0.080 0.000 1.141 41 D CA 0.461 54.481 54.000 0.034 0.000 0.820 41 D CB -0.943 39.872 40.800 0.025 0.000 0.988 41 D HN 0.416 nan 8.370 nan 0.000 0.417 42 P HA 0.409 nan 4.420 nan 0.000 0.283 42 P C -0.141 177.204 177.300 0.075 0.000 1.278 42 P CA -0.757 62.410 63.100 0.111 0.000 0.834 42 P CB 1.004 32.788 31.700 0.140 0.000 1.150 43 V N 2.011 121.956 119.914 0.053 0.000 2.572 43 V HA 0.227 4.347 4.120 0.000 0.000 0.291 43 V C -0.026 176.133 176.094 0.109 0.000 1.039 43 V CA 0.705 63.004 62.300 -0.000 0.000 1.055 43 V CB -1.190 30.645 31.823 0.020 0.000 0.969 43 V HN 0.710 nan 8.190 nan 0.000 0.482 44 Y N 2.346 122.698 120.300 0.087 0.000 2.750 44 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 44 Y C -1.287 174.702 175.900 0.149 0.000 1.252 44 Y CA -1.534 56.609 58.100 0.071 0.000 1.064 44 Y CB 1.421 39.880 38.460 -0.001 0.000 1.321 44 Y HN 0.191 nan 8.280 nan 0.000 0.451 45 V N 1.758 121.883 119.914 0.351 0.000 2.656 45 V HA 0.804 4.925 4.120 0.000 0.000 0.307 45 V C -0.358 175.927 176.094 0.319 0.000 1.051 45 V CA 0.046 62.513 62.300 0.279 0.000 0.893 45 V CB 1.754 33.674 31.823 0.161 0.000 0.999 45 V HN 1.129 nan 8.190 nan 0.000 0.426 46 T N 1.574 116.325 114.554 0.329 0.000 2.887 46 T HA 0.644 4.995 4.350 0.000 0.000 0.292 46 T C -0.301 174.497 174.700 0.164 0.000 1.087 46 T CA -1.051 61.196 62.100 0.244 0.000 1.009 46 T CB 1.545 70.585 68.868 0.287 0.000 1.203 46 T HN 0.496 nan 8.240 nan 0.000 0.518 47 R N 0.321 120.888 120.500 0.112 0.000 2.623 47 R HA 0.437 4.777 4.340 0.000 0.000 0.271 47 R C 1.629 177.979 176.300 0.084 0.000 1.043 47 R CA 0.179 56.324 56.100 0.075 0.000 1.083 47 R CB 0.272 30.603 30.300 0.052 0.000 0.974 47 R HN 0.856 nan 8.270 nan 0.000 0.436 48 A N 2.609 125.463 122.820 0.057 0.000 2.019 48 A HA -0.174 4.147 4.320 0.000 0.000 0.219 48 A C 1.241 178.850 177.584 0.042 0.000 1.164 48 A CA 1.737 53.800 52.037 0.043 0.000 0.644 48 A CB -0.256 18.756 19.000 0.021 0.000 0.805 48 A HN 0.873 nan 8.150 nan 0.000 0.449 49 D N -0.314 120.108 120.400 0.037 0.000 2.328 49 D HA 0.351 4.991 4.640 0.000 0.000 0.221 49 D C 0.566 176.887 176.300 0.034 0.000 1.072 49 D CA 0.502 54.520 54.000 0.029 0.000 0.850 49 D CB -0.440 40.370 40.800 0.017 0.000 0.922 49 D HN 0.331 nan 8.370 nan 0.000 0.516 50 A N 1.832 124.682 122.820 0.051 0.000 2.371 50 A HA 0.498 4.818 4.320 0.000 0.000 0.257 50 A C -2.211 175.402 177.584 0.049 0.000 1.089 50 A CA -1.091 50.973 52.037 0.045 0.000 0.794 50 A CB 0.100 19.134 19.000 0.057 0.000 1.029 50 A HN 0.084 nan 8.150 nan 0.000 0.488 51 P HA 0.283 nan 4.420 nan 0.000 0.280 51 P C -0.804 176.498 177.300 0.003 0.000 1.244 51 P CA -0.151 62.952 63.100 0.004 0.000 0.784 51 P CB 1.050 32.742 31.700 -0.013 0.000 0.913 52 V N 3.315 123.229 119.914 -0.001 0.000 2.368 52 V HA 0.331 4.451 4.120 0.000 0.000 0.266 52 V C 0.983 177.072 176.094 -0.009 0.000 1.045 52 V CA -0.642 61.657 62.300 -0.002 0.000 0.899 52 V CB 0.312 32.135 31.823 -0.000 0.000 1.006 52 V HN 0.736 nan 8.190 nan 0.000 0.470 53 A N 4.185 127.000 122.820 -0.008 0.000 2.462 53 A HA 0.541 4.861 4.320 0.000 0.000 0.243 53 A C 1.498 179.075 177.584 -0.012 0.000 1.076 53 A CA 0.613 52.643 52.037 -0.012 0.000 0.773 53 A CB -0.130 18.865 19.000 -0.009 0.000 1.010 53 A HN 2.074 nan 8.150 nan 0.000 0.493 54 G N 1.222 110.013 108.800 -0.015 0.000 2.176 54 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 54 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 54 G C 0.120 175.012 174.900 -0.014 0.000 0.979 54 G CA 0.778 45.870 45.100 -0.013 0.000 0.641 54 G HN 0.865 nan 8.290 nan 0.000 0.530 55 K N -0.180 120.210 120.400 -0.016 0.000 2.375 55 K HA 0.625 4.945 4.320 0.000 0.000 0.249 55 K C 0.176 176.763 176.600 -0.022 0.000 0.942 55 K CA -1.038 55.240 56.287 -0.016 0.000 0.806 55 K CB 2.971 35.464 32.500 -0.011 0.000 1.227 55 K HN 0.015 nan 8.250 nan 0.000 0.430 56 V N 2.100 122.001 119.914 -0.022 0.000 2.694 56 V HA 0.026 4.146 4.120 0.000 0.000 0.306 56 V C 0.227 176.307 176.094 -0.024 0.000 1.054 56 V CA 0.136 62.420 62.300 -0.027 0.000 1.161 56 V CB 0.803 32.614 31.823 -0.019 0.000 0.916 56 V HN 0.877 nan 8.190 nan 0.000 0.490 57 A N 6.078 128.879 122.820 -0.032 0.000 2.301 57 A HA 0.731 5.051 4.320 0.000 0.000 0.312 57 A C -0.790 176.783 177.584 -0.019 0.000 1.182 57 A CA -0.453 51.568 52.037 -0.028 0.000 0.826 57 A CB 0.825 19.800 19.000 -0.043 0.000 1.134 57 A HN 0.715 nan 8.150 nan 0.000 0.501 58 L N 2.650 123.868 121.223 -0.008 0.000 2.322 58 L HA 0.753 5.093 4.340 0.000 0.000 0.281 58 L C -0.853 176.024 176.870 0.012 0.000 1.014 58 L CA -0.402 54.439 54.840 0.002 0.000 0.815 58 L CB 1.294 43.356 42.059 0.004 0.000 1.247 58 L HN 0.721 nan 8.230 nan 0.000 0.421 59 L N 3.595 124.829 121.223 0.019 0.000 2.401 59 L HA 0.802 5.142 4.340 0.000 0.000 0.266 59 L C -0.622 176.267 176.870 0.032 0.000 0.991 59 L CA 0.057 54.918 54.840 0.036 0.000 0.818 59 L CB 2.158 44.241 42.059 0.040 0.000 1.321 59 L HN 0.737 nan 8.230 nan 0.000 0.413 60 S N 1.556 117.257 115.700 0.002 0.000 2.840 60 S HA 1.023 5.493 4.470 0.000 0.000 0.307 60 S C -0.736 173.802 174.600 -0.103 0.000 1.180 60 S CA 0.050 58.145 58.200 -0.175 0.000 0.846 60 S CB 1.927 64.871 63.200 -0.427 0.000 1.233 60 S HN 1.148 nan 8.310 nan 0.000 0.548 61 G N -1.079 107.509 108.800 -0.355 0.000 2.313 61 G HA2 0.577 4.538 3.960 0.000 0.000 0.296 61 G HA3 0.577 4.538 3.960 0.000 0.000 0.296 61 G C -0.323 174.732 174.900 0.258 0.000 1.356 61 G CA 0.292 45.445 45.100 0.088 0.000 0.833 61 G HN 1.733 nan 8.290 nan 0.000 0.552 62 G N -1.901 107.150 108.800 0.418 0.000 2.345 62 G HA2 0.651 4.612 3.960 0.000 0.000 0.285 62 G HA3 0.651 4.612 3.960 0.000 0.000 0.285 62 G C 0.234 175.361 174.900 0.378 0.000 1.297 62 G CA 0.413 45.771 45.100 0.430 0.000 0.875 62 G HN 1.916 nan 8.290 nan 0.000 0.506 63 G N -0.263 108.778 108.800 0.402 0.000 2.594 63 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 63 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 63 G C 0.518 175.548 174.900 0.218 0.000 1.229 63 G CA 0.889 46.169 45.100 0.301 0.000 0.843 63 G HN 0.994 nan 8.290 nan 0.000 0.578 64 S N -1.138 114.606 115.700 0.073 0.000 2.614 64 S HA 0.518 4.988 4.470 0.000 0.000 0.265 64 S C 1.353 175.826 174.600 -0.212 0.000 1.303 64 S CA 0.860 59.044 58.200 -0.027 0.000 1.000 64 S CB 1.145 64.314 63.200 -0.051 0.000 0.935 64 S HN 1.925 nan 8.310 nan 0.000 0.551 65 G N 0.473 109.127 108.800 -0.244 0.000 2.184 65 G HA2 -0.153 3.808 3.960 0.000 0.000 0.206 65 G HA3 -0.153 3.808 3.960 0.000 0.000 0.206 65 G C 0.165 174.917 174.900 -0.246 0.000 0.995 65 G CA -0.093 44.802 45.100 -0.341 0.000 0.651 65 G HN 0.742 nan 8.290 nan 0.000 0.511 66 H N 0.533 119.667 119.070 0.108 0.000 2.784 66 H HA 0.290 4.846 4.556 0.000 0.000 0.273 66 H C 0.642 175.975 175.328 0.009 0.000 1.112 66 H CA 0.096 56.179 56.048 0.058 0.000 1.162 66 H CB 0.493 30.261 29.762 0.011 0.000 1.586 66 H HN 0.498 nan 8.280 nan 0.000 0.548 67 E N 3.217 123.449 120.200 0.052 0.000 2.653 67 E HA -0.065 4.285 4.350 0.000 0.000 0.264 67 E C -1.386 175.200 176.600 -0.024 0.000 0.949 67 E CA -0.507 55.889 56.400 -0.007 0.000 0.953 67 E CB 0.751 30.435 29.700 -0.028 0.000 0.925 67 E HN 0.256 nan 8.360 nan 0.000 0.475 68 P HA -0.072 nan 4.420 nan 0.000 0.249 68 P C -0.113 177.015 177.300 -0.286 0.000 1.229 68 P CA 0.430 63.401 63.100 -0.215 0.000 0.788 68 P CB 0.345 31.834 31.700 -0.353 0.000 1.072 69 M N 0.787 120.354 119.600 -0.056 0.000 2.162 69 M HA 0.097 4.577 4.480 0.000 0.000 0.356 69 M C 0.800 177.073 176.300 -0.045 0.000 1.303 69 M CA 0.007 55.298 55.300 -0.016 0.000 1.116 69 M CB 0.528 33.102 32.600 -0.043 0.000 1.632 69 M HN -0.038 nan 8.290 nan 0.000 0.469 70 H N 2.783 121.959 119.070 0.176 0.000 2.740 70 H HA 0.092 4.648 4.556 0.000 0.000 0.265 70 H C 1.661 177.043 175.328 0.091 0.000 0.978 70 H CA 0.369 56.552 56.048 0.224 0.000 1.198 70 H CB 0.376 30.273 29.762 0.224 0.000 1.467 70 H HN 0.811 nan 8.280 nan 0.000 0.511 71 C N 0.732 120.103 119.300 0.118 0.000 2.419 71 C HA -0.051 4.409 4.460 0.000 0.000 0.281 71 C C 2.786 177.720 174.990 -0.093 0.000 1.336 71 C CA 1.254 60.298 59.018 0.043 0.000 1.770 71 C CB -1.284 26.484 27.740 0.047 0.000 1.929 71 C HN 0.637 nan 8.230 nan 0.000 0.509 72 G N -1.794 106.844 108.800 -0.271 0.000 2.848 72 G HA2 -0.075 3.886 3.960 0.000 0.000 0.208 72 G HA3 -0.075 3.886 3.960 0.000 0.000 0.208 72 G C 0.835 175.463 174.900 -0.452 0.000 1.152 72 G CA 0.263 45.113 45.100 -0.417 0.000 0.789 72 G HN 0.702 nan 8.290 nan 0.000 0.531 73 Y N -0.139 120.169 120.300 0.015 0.000 2.607 73 Y HA 0.437 4.987 4.550 0.000 0.000 0.266 73 Y C 0.656 176.551 175.900 -0.008 0.000 1.178 73 Y CA -0.913 57.187 58.100 0.000 0.000 1.226 73 Y CB 0.488 38.972 38.460 0.041 0.000 1.144 73 Y HN -0.007 nan 8.280 nan 0.000 0.528 74 I N 1.165 121.777 120.570 0.071 0.000 2.352 74 I HA 0.537 4.707 4.170 0.000 0.000 0.290 74 I C 0.678 176.804 176.117 0.015 0.000 1.036 74 I CA 0.233 61.566 61.300 0.055 0.000 1.336 74 I CB 0.708 38.740 38.000 0.054 0.000 1.407 74 I HN 0.276 nan 8.210 nan 0.000 0.497 75 G N 4.697 113.508 108.800 0.018 0.000 2.337 75 G HA2 0.045 4.005 3.960 0.000 0.000 0.298 75 G HA3 0.045 4.005 3.960 0.000 0.000 0.298 75 G C -1.488 173.411 174.900 -0.001 0.000 1.335 75 G CA -0.891 44.214 45.100 0.009 0.000 0.875 75 G HN 0.545 nan 8.290 nan 0.000 0.579 76 Q N -0.150 119.661 119.800 0.017 0.000 2.286 76 Q HA 0.390 4.730 4.340 0.000 0.000 0.290 76 Q C 1.428 177.392 176.000 -0.059 0.000 1.049 76 Q CA 1.827 57.636 55.803 0.011 0.000 0.923 76 Q CB 0.147 28.931 28.738 0.076 0.000 1.183 76 Q HN 2.459 nan 8.270 nan 0.000 0.383 77 G N 2.763 111.520 108.800 -0.072 0.000 2.159 77 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 77 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 77 G C -0.153 174.664 174.900 -0.139 0.000 0.977 77 G CA 0.663 45.686 45.100 -0.128 0.000 0.652 77 G HN 0.652 nan 8.290 nan 0.000 0.531 78 M N -1.541 118.006 119.600 -0.088 0.000 2.262 78 M HA 0.644 5.125 4.480 0.000 0.000 0.503 78 M C -0.356 175.939 176.300 -0.008 0.000 2.129 78 M CA -0.646 54.616 55.300 -0.063 0.000 0.869 78 M CB 0.376 32.936 32.600 -0.066 0.000 3.765 78 M HN 0.002 nan 8.290 nan 0.000 0.742 79 L N 1.255 122.501 121.223 0.039 0.000 2.426 79 L HA 0.186 4.526 4.340 0.000 0.000 0.271 79 L C 0.787 177.683 176.870 0.042 0.000 1.169 79 L CA -0.253 54.620 54.840 0.055 0.000 0.836 79 L CB 0.915 43.039 42.059 0.108 0.000 1.112 79 L HN 0.681 nan 8.230 nan 0.000 0.465 80 S N 0.754 116.473 115.700 0.031 0.000 2.470 80 S HA 0.184 4.654 4.470 0.000 0.000 0.225 80 S C 0.551 175.180 174.600 0.048 0.000 1.006 80 S CA 0.576 58.793 58.200 0.027 0.000 0.934 80 S CB 0.330 63.533 63.200 0.006 0.000 0.778 80 S HN 0.913 nan 8.310 nan 0.000 0.517 81 G N -0.377 108.457 108.800 0.057 0.000 2.523 81 G HA2 0.644 4.605 3.960 0.000 0.000 0.291 81 G HA3 0.644 4.605 3.960 0.000 0.000 0.291 81 G C -2.021 172.936 174.900 0.095 0.000 1.450 81 G CA -0.055 45.095 45.100 0.084 0.000 0.790 81 G HN 0.387 nan 8.290 nan 0.000 0.496 82 A N -1.338 121.561 122.820 0.132 0.000 2.606 82 A HA 0.698 5.019 4.320 0.000 0.000 0.293 82 A C -1.049 176.635 177.584 0.168 0.000 1.082 82 A CA -0.441 51.682 52.037 0.143 0.000 0.685 82 A CB 1.350 20.466 19.000 0.193 0.000 1.284 82 A HN 1.584 nan 8.150 nan 0.000 0.408 83 C N 2.977 122.375 119.300 0.164 0.000 2.647 83 C HA 0.547 5.007 4.460 0.000 0.000 0.273 83 C C -2.507 172.590 174.990 0.177 0.000 1.088 83 C CA -1.159 57.953 59.018 0.157 0.000 1.529 83 C CB 0.245 28.023 27.740 0.062 0.000 1.810 83 C HN 0.640 nan 8.230 nan 0.000 0.422 84 P HA 0.317 nan 4.420 nan 0.000 0.275 84 P C 0.193 177.570 177.300 0.129 0.000 1.227 84 P CA 0.844 64.046 63.100 0.170 0.000 0.781 84 P CB 1.386 33.165 31.700 0.132 0.000 0.906 85 G N 1.842 110.721 108.800 0.132 0.000 2.795 85 G HA2 0.308 4.268 3.960 0.000 0.000 0.267 85 G HA3 0.308 4.268 3.960 0.000 0.000 0.267 85 G C -0.269 174.667 174.900 0.060 0.000 1.362 85 G CA -0.441 44.715 45.100 0.092 0.000 1.048 85 G HN 0.372 nan 8.290 nan 0.000 0.547 86 E N -0.678 119.544 120.200 0.037 0.000 2.397 86 E HA 0.125 4.475 4.350 0.000 0.000 0.254 86 E C 0.436 177.030 176.600 -0.010 0.000 1.231 86 E CA -0.287 56.114 56.400 0.002 0.000 0.954 86 E CB 0.967 30.664 29.700 -0.005 0.000 1.024 86 E HN 0.258 nan 8.360 nan 0.000 0.481 87 I N 1.835 122.355 120.570 -0.083 0.000 2.821 87 I HA -0.244 3.926 4.170 0.000 0.000 0.294 87 I C 0.372 176.461 176.117 -0.047 0.000 1.210 87 I CA 0.546 61.727 61.300 -0.199 0.000 1.430 87 I CB -0.339 37.444 38.000 -0.361 0.000 1.356 87 I HN 0.412 nan 8.210 nan 0.000 0.563 88 F N 2.978 122.894 119.950 -0.056 0.000 3.100 88 F HA -0.256 4.271 4.527 0.000 0.000 0.284 88 F C 0.592 176.372 175.800 -0.034 0.000 0.875 88 F CA 0.589 58.622 58.000 0.055 0.000 1.039 88 F CB -2.744 36.281 39.000 0.042 0.000 1.111 88 F HN 0.467 nan 8.300 nan 0.000 0.575 89 T N -0.970 113.683 114.554 0.164 0.000 2.881 89 T HA 0.425 4.775 4.350 0.000 0.000 0.290 89 T C -0.009 174.756 174.700 0.107 0.000 1.000 89 T CA -0.312 61.827 62.100 0.066 0.000 0.978 89 T CB 2.419 71.307 68.868 0.033 0.000 0.997 89 T HN 0.211 nan 8.240 nan 0.000 0.443 90 S N 4.089 119.850 115.700 0.102 0.000 2.563 90 S HA 0.185 4.655 4.470 0.000 0.000 0.284 90 S C -2.081 172.580 174.600 0.101 0.000 1.331 90 S CA -0.914 57.380 58.200 0.156 0.000 1.047 90 S CB 0.003 63.301 63.200 0.163 0.000 0.859 90 S HN 0.449 nan 8.310 nan 0.000 0.514 91 P HA 0.142 nan 4.420 nan 0.000 0.272 91 P C -0.105 177.171 177.300 -0.040 0.000 1.223 91 P CA -0.332 62.781 63.100 0.022 0.000 0.784 91 P CB 0.078 31.774 31.700 -0.006 0.000 0.923 92 T N -0.329 114.207 114.554 -0.030 0.000 2.813 92 T HA 0.164 4.515 4.350 0.000 0.000 0.297 92 T C -1.777 172.869 174.700 -0.089 0.000 1.036 92 T CA -1.394 60.679 62.100 -0.044 0.000 1.044 92 T CB -0.445 68.411 68.868 -0.020 0.000 0.993 92 T HN 0.217 nan 8.240 nan 0.000 0.535 93 P HA -0.104 nan 4.420 nan 0.000 0.218 93 P C 1.457 178.721 177.300 -0.059 0.000 1.149 93 P CA 1.033 64.072 63.100 -0.101 0.000 0.817 93 P CB -0.047 31.611 31.700 -0.071 0.000 0.785 94 D N 0.644 121.017 120.400 -0.044 0.000 2.123 94 D HA -0.213 4.427 4.640 0.000 0.000 0.196 94 D C 1.467 177.794 176.300 0.045 0.000 0.992 94 D CA 1.488 55.483 54.000 -0.007 0.000 0.833 94 D CB -0.726 40.066 40.800 -0.013 0.000 0.954 94 D HN 0.175 nan 8.370 nan 0.000 0.455 95 K N 0.161 120.570 120.400 0.015 0.000 2.057 95 K HA -0.022 4.298 4.320 0.000 0.000 0.207 95 K C 2.526 179.069 176.600 -0.095 0.000 1.049 95 K CA 1.075 57.384 56.287 0.038 0.000 0.931 95 K CB -0.057 32.471 32.500 0.047 0.000 0.714 95 K HN 0.236 nan 8.250 nan 0.000 0.440 96 I N 0.083 120.557 120.570 -0.160 0.000 2.252 96 I HA -0.237 3.933 4.170 0.000 0.000 0.245 96 I C 2.217 178.228 176.117 -0.177 0.000 1.102 96 I CA 0.968 62.117 61.300 -0.252 0.000 1.385 96 I CB -0.226 37.501 38.000 -0.455 0.000 1.064 96 I HN 0.058 nan 8.210 nan 0.000 0.414 97 F N 2.126 121.941 119.950 -0.224 0.000 2.102 97 F HA -0.226 4.301 4.527 0.000 0.000 0.298 97 F C 2.563 178.226 175.800 -0.229 0.000 1.105 97 F CA 1.709 59.598 58.000 -0.185 0.000 1.239 97 F CB -0.089 38.832 39.000 -0.131 0.000 0.991 97 F HN -0.025 nan 8.300 nan 0.000 0.474 98 E N -0.394 119.787 120.200 -0.031 0.000 2.106 98 E HA -0.226 4.125 4.350 0.000 0.000 0.192 98 E C 2.467 178.619 176.600 -0.746 0.000 0.984 98 E CA 1.184 57.459 56.400 -0.208 0.000 0.806 98 E CB -1.261 28.478 29.700 0.065 0.000 0.750 98 E HN 0.547 nan 8.360 nan 0.000 0.458 99 C N 0.943 119.608 119.300 -1.058 0.000 2.446 99 C HA 0.020 4.480 4.460 0.000 0.000 0.277 99 C C 2.903 177.546 174.990 -0.578 0.000 1.275 99 C CA 1.167 59.449 59.018 -1.227 0.000 1.727 99 C CB -0.942 26.288 27.740 -0.851 0.000 2.010 99 C HN 0.465 nan 8.230 nan 0.000 0.486 100 A N 0.331 122.889 122.820 -0.437 0.000 1.902 100 A HA -0.136 4.184 4.320 0.000 0.000 0.217 100 A C 2.255 179.628 177.584 -0.352 0.000 1.181 100 A CA 2.028 53.868 52.037 -0.329 0.000 0.623 100 A CB -0.572 18.250 19.000 -0.297 0.000 0.818 100 A HN 0.598 nan 8.150 nan 0.000 0.443 101 M N -1.113 118.205 119.600 -0.469 0.000 2.159 101 M HA -0.152 4.329 4.480 0.000 0.000 0.263 101 M C 2.290 178.448 176.300 -0.237 0.000 1.063 101 M CA 1.898 56.968 55.300 -0.384 0.000 1.110 101 M CB -1.059 31.273 32.600 -0.445 0.000 1.374 101 M HN 0.616 nan 8.290 nan 0.000 0.411 102 Q N 0.863 120.513 119.800 -0.250 0.000 2.167 102 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 102 Q C 1.728 177.672 176.000 -0.094 0.000 0.970 102 Q CA 1.523 57.243 55.803 -0.138 0.000 0.855 102 Q CB -0.180 28.472 28.738 -0.143 0.000 0.911 102 Q HN 0.482 nan 8.270 nan 0.000 0.438 103 V N -2.130 117.708 119.914 -0.127 0.000 3.506 103 V HA 0.140 4.260 4.120 0.000 0.000 0.263 103 V C 0.447 176.497 176.094 -0.073 0.000 1.203 103 V CA 0.305 62.561 62.300 -0.073 0.000 1.133 103 V CB -0.442 31.343 31.823 -0.063 0.000 0.802 103 V HN 0.133 nan 8.190 nan 0.000 0.459 104 D N 2.439 122.777 120.400 -0.103 0.000 2.502 104 D HA 0.221 4.861 4.640 0.000 0.000 0.249 104 D C 1.210 177.470 176.300 -0.067 0.000 1.188 104 D CA 1.105 55.047 54.000 -0.097 0.000 0.890 104 D CB 1.048 41.772 40.800 -0.127 0.000 1.140 104 D HN 0.357 nan 8.370 nan 0.000 0.505 105 G N 2.240 111.007 108.800 -0.055 0.000 3.337 105 G HA2 0.392 4.353 3.960 0.000 0.000 0.246 105 G HA3 0.392 4.353 3.960 0.000 0.000 0.246 105 G C 1.070 175.946 174.900 -0.041 0.000 1.131 105 G CA 0.134 45.211 45.100 -0.039 0.000 0.773 105 G HN 0.923 nan 8.290 nan 0.000 0.544 106 G N 0.341 109.110 108.800 -0.053 0.000 2.176 106 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 106 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 106 G C 0.718 175.586 174.900 -0.054 0.000 0.979 106 G CA 0.399 45.468 45.100 -0.051 0.000 0.641 106 G HN 0.417 nan 8.290 nan 0.000 0.530 107 E N 0.419 120.585 120.200 -0.057 0.000 2.548 107 E HA 0.454 4.804 4.350 0.000 0.000 0.206 107 E C 1.181 177.731 176.600 -0.083 0.000 1.005 107 E CA 0.674 57.038 56.400 -0.059 0.000 0.951 107 E CB 0.591 30.268 29.700 -0.040 0.000 1.035 107 E HN 1.786 nan 8.360 nan 0.000 0.470 108 G N 0.220 108.960 108.800 -0.100 0.000 2.619 108 G HA2 -0.151 3.810 3.960 0.000 0.000 0.686 108 G HA3 -0.151 3.810 3.960 0.000 0.000 0.686 108 G C -0.836 174.011 174.900 -0.088 0.000 1.256 108 G CA -0.622 44.404 45.100 -0.124 0.000 0.826 108 G HN 0.021 nan 8.290 nan 0.000 0.619 109 V N 0.883 120.749 119.914 -0.080 0.000 2.588 109 V HA 0.703 4.823 4.120 0.000 0.000 0.304 109 V C -0.082 176.004 176.094 -0.013 0.000 1.042 109 V CA -0.811 61.457 62.300 -0.053 0.000 0.877 109 V CB 1.600 33.377 31.823 -0.077 0.000 0.996 109 V HN 1.100 nan 8.190 nan 0.000 0.425 110 L N 6.108 127.335 121.223 0.006 0.000 2.282 110 L HA 0.603 4.943 4.340 0.000 0.000 0.288 110 L C -0.705 176.193 176.870 0.047 0.000 1.033 110 L CA 0.056 54.918 54.840 0.038 0.000 0.807 110 L CB 1.108 43.183 42.059 0.026 0.000 1.209 110 L HN 0.542 nan 8.230 nan 0.000 0.423 111 L N 6.346 127.618 121.223 0.081 0.000 2.287 111 L HA 0.464 4.804 4.340 0.000 0.000 0.287 111 L C -0.479 176.392 176.870 0.002 0.000 1.022 111 L CA -0.589 54.303 54.840 0.087 0.000 0.814 111 L CB 1.457 43.639 42.059 0.205 0.000 1.217 111 L HN 0.462 nan 8.230 nan 0.000 0.420 112 I N 5.228 125.747 120.570 -0.085 0.000 2.315 112 I HA 0.370 4.540 4.170 0.000 0.000 0.291 112 I C 0.023 175.935 176.117 -0.340 0.000 1.006 112 I CA -0.167 61.053 61.300 -0.134 0.000 1.265 112 I CB 1.406 39.356 38.000 -0.084 0.000 1.387 112 I HN 0.491 nan 8.210 nan 0.000 0.475 113 I N 6.402 126.793 120.570 -0.299 0.000 2.418 113 I HA 0.300 4.470 4.170 0.000 0.000 0.287 113 I C 0.154 176.156 176.117 -0.193 0.000 1.008 113 I CA -0.868 60.160 61.300 -0.455 0.000 1.104 113 I CB 1.676 39.476 38.000 -0.332 0.000 1.264 113 I HN 0.407 nan 8.210 nan 0.000 0.438 114 K N 3.514 123.850 120.400 -0.107 0.000 2.326 114 K HA 0.111 4.431 4.320 0.000 0.000 0.275 114 K C 0.068 176.645 176.600 -0.037 0.000 1.018 114 K CA -0.473 55.830 56.287 0.026 0.000 0.962 114 K CB 0.518 33.167 32.500 0.248 0.000 0.953 114 K HN 0.360 nan 8.250 nan 0.000 0.475 115 N N 3.092 121.643 118.700 -0.248 0.000 2.466 115 N HA 0.046 4.786 4.740 0.000 0.000 0.263 115 N C -1.778 173.344 175.510 -0.646 0.000 1.178 115 N CA 0.308 53.168 53.050 -0.316 0.000 0.983 115 N CB -0.197 38.148 38.487 -0.237 0.000 1.331 115 N HN 0.351 nan 8.380 nan 0.000 0.500 116 Y N 0.128 120.463 120.300 0.059 0.000 2.534 116 Y HA 0.220 4.770 4.550 0.000 0.000 0.345 116 Y C 1.675 177.614 175.900 0.065 0.000 1.031 116 Y CA -0.991 57.157 58.100 0.080 0.000 1.022 116 Y CB 1.509 40.028 38.460 0.098 0.000 1.292 116 Y HN 0.168 nan 8.280 nan 0.000 0.459 117 T N 1.166 115.852 114.554 0.219 0.000 2.620 117 T HA -0.261 4.089 4.350 0.000 0.000 0.267 117 T C 1.987 176.764 174.700 0.129 0.000 1.044 117 T CA 2.348 64.531 62.100 0.139 0.000 1.161 117 T CB -0.576 68.379 68.868 0.145 0.000 0.862 117 T HN 1.042 nan 8.240 nan 0.000 0.438 118 G N 1.259 110.144 108.800 0.143 0.000 2.421 118 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 118 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 118 G C 1.252 176.252 174.900 0.167 0.000 1.171 118 G CA 1.156 46.325 45.100 0.115 0.000 0.775 118 G HN 0.430 nan 8.290 nan 0.000 0.543 119 D N 0.561 121.106 120.400 0.241 0.000 2.117 119 D HA -0.074 4.566 4.640 0.000 0.000 0.197 119 D C 2.511 178.999 176.300 0.313 0.000 0.987 119 D CA 0.352 54.561 54.000 0.349 0.000 0.829 119 D CB -0.086 40.913 40.800 0.332 0.000 0.961 119 D HN 0.191 nan 8.370 nan 0.000 0.460 120 I N 0.364 121.035 120.570 0.170 0.000 2.179 120 I HA -0.180 3.990 4.170 0.000 0.000 0.242 120 I C 2.361 178.516 176.117 0.063 0.000 1.088 120 I CA 0.668 62.016 61.300 0.081 0.000 1.357 120 I CB -0.790 37.209 38.000 -0.003 0.000 1.051 120 I HN 0.087 nan 8.210 nan 0.000 0.409 121 L N 1.416 122.673 121.223 0.058 0.000 1.989 121 L HA -0.227 4.113 4.340 0.000 0.000 0.211 121 L C 2.272 179.174 176.870 0.052 0.000 1.071 121 L CA 1.953 56.810 54.840 0.027 0.000 0.749 121 L CB -0.730 41.349 42.059 0.032 0.000 0.890 121 L HN 0.238 nan 8.230 nan 0.000 0.431 122 N N -1.036 117.714 118.700 0.084 0.000 2.142 122 N HA -0.158 4.582 4.740 0.000 0.000 0.186 122 N C 1.907 177.413 175.510 -0.007 0.000 1.023 122 N CA 1.624 54.687 53.050 0.021 0.000 0.852 122 N CB -0.390 38.091 38.487 -0.010 0.000 0.998 122 N HN 0.321 nan 8.380 nan 0.000 0.424 123 F N 2.111 122.084 119.950 0.039 0.000 2.186 123 F HA -0.032 4.495 4.527 0.000 0.000 0.299 123 F C 2.407 178.258 175.800 0.085 0.000 1.090 123 F CA 0.893 58.925 58.000 0.054 0.000 1.307 123 F CB -0.112 38.923 39.000 0.057 0.000 1.019 123 F HN 0.049 nan 8.300 nan 0.000 0.489 124 E N -0.633 119.701 120.200 0.222 0.000 2.106 124 E HA -0.160 4.190 4.350 0.000 0.000 0.192 124 E C 2.131 178.877 176.600 0.243 0.000 0.984 124 E CA 1.718 58.248 56.400 0.217 0.000 0.806 124 E CB -0.372 29.185 29.700 -0.238 0.000 0.750 124 E HN 0.314 nan 8.360 nan 0.000 0.458 125 T N 1.004 115.623 114.554 0.108 0.000 2.746 125 T HA -0.142 4.208 4.350 0.000 0.000 0.267 125 T C 2.006 176.724 174.700 0.030 0.000 1.039 125 T CA 1.242 63.379 62.100 0.062 0.000 1.142 125 T CB -0.189 68.691 68.868 0.020 0.000 0.866 125 T HN 0.242 nan 8.240 nan 0.000 0.444 126 A N 1.226 124.056 122.820 0.018 0.000 1.902 126 A HA -0.126 4.195 4.320 0.000 0.000 0.217 126 A C 2.549 180.146 177.584 0.023 0.000 1.181 126 A CA 2.078 54.130 52.037 0.026 0.000 0.623 126 A CB -1.286 17.684 19.000 -0.049 0.000 0.818 126 A HN 0.462 nan 8.150 nan 0.000 0.443 127 T N 0.171 114.721 114.554 -0.007 0.000 2.665 127 T HA -0.183 4.167 4.350 0.000 0.000 0.268 127 T C 1.763 176.175 174.700 -0.480 0.000 1.035 127 T CA 1.813 63.789 62.100 -0.206 0.000 1.151 127 T CB -0.313 68.470 68.868 -0.141 0.000 0.862 127 T HN 0.668 nan 8.240 nan 0.000 0.438 128 E N 0.632 120.578 120.200 -0.423 0.000 2.077 128 E HA -0.048 4.302 4.350 0.000 0.000 0.193 128 E C 2.316 178.854 176.600 -0.104 0.000 0.989 128 E CA 0.807 56.950 56.400 -0.428 0.000 0.800 128 E CB -0.304 29.280 29.700 -0.194 0.000 0.746 128 E HN 0.426 nan 8.360 nan 0.000 0.452 129 L N 0.749 121.966 121.223 -0.010 0.000 2.046 129 L HA -0.221 4.119 4.340 0.000 0.000 0.208 129 L C 2.514 179.552 176.870 0.281 0.000 1.077 129 L CA 0.937 55.826 54.840 0.082 0.000 0.747 129 L CB -0.443 41.618 42.059 0.004 0.000 0.896 129 L HN 0.169 nan 8.230 nan 0.000 0.432 130 L N -0.996 120.375 121.223 0.246 0.000 1.989 130 L HA -0.291 4.049 4.340 0.000 0.000 0.211 130 L C 2.690 179.600 176.870 0.067 0.000 1.071 130 L CA 1.623 56.524 54.840 0.101 0.000 0.749 130 L CB -0.774 41.239 42.059 -0.077 0.000 0.890 130 L HN 0.304 nan 8.230 nan 0.000 0.431 131 H N 0.192 119.224 119.070 -0.063 0.000 2.319 131 H HA -0.229 4.327 4.556 0.000 0.000 0.297 131 H C 1.789 177.170 175.328 0.088 0.000 1.097 131 H CA 2.196 58.272 56.048 0.046 0.000 1.285 131 H CB 0.012 29.846 29.762 0.120 0.000 1.368 131 H HN 0.264 nan 8.280 nan 0.000 0.495 132 D N -0.795 119.710 120.400 0.175 0.000 2.264 132 D HA -0.070 4.570 4.640 0.000 0.000 0.208 132 D C 1.635 177.974 176.300 0.065 0.000 0.966 132 D CA 0.963 55.036 54.000 0.122 0.000 0.864 132 D CB -0.136 40.741 40.800 0.128 0.000 0.933 132 D HN 0.283 nan 8.370 nan 0.000 0.499 133 S N -1.255 114.502 115.700 0.094 0.000 2.575 133 S HA 0.293 4.763 4.470 0.000 0.000 0.215 133 S C 1.464 176.067 174.600 0.004 0.000 0.966 133 S CA 0.493 58.751 58.200 0.096 0.000 0.911 133 S CB 0.648 63.995 63.200 0.244 0.000 0.780 133 S HN 0.423 nan 8.310 nan 0.000 0.514 134 G N 0.789 109.553 108.800 -0.060 0.000 2.157 134 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 134 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 134 G C 0.089 174.925 174.900 -0.107 0.000 0.982 134 G CA -0.009 45.029 45.100 -0.102 0.000 0.650 134 G HN 0.395 nan 8.290 nan 0.000 0.527 135 V N 1.149 121.002 119.914 -0.102 0.000 2.530 135 V HA 0.376 4.497 4.120 0.000 0.000 0.282 135 V C 0.966 177.008 176.094 -0.086 0.000 1.048 135 V CA -0.203 62.031 62.300 -0.111 0.000 0.997 135 V CB 1.624 33.358 31.823 -0.149 0.000 0.987 135 V HN 0.383 nan 8.190 nan 0.000 0.477 136 K N 4.079 124.407 120.400 -0.121 0.000 2.349 136 K HA 0.503 4.823 4.320 0.000 0.000 0.289 136 K C -0.946 175.564 176.600 -0.150 0.000 1.064 136 K CA -0.064 56.110 56.287 -0.188 0.000 0.947 136 K CB 0.980 33.276 32.500 -0.340 0.000 1.007 136 K HN 0.523 nan 8.250 nan 0.000 0.478 137 V N 3.019 122.931 119.914 -0.004 0.000 3.007 137 V HA 0.624 4.744 4.120 0.000 0.000 0.311 137 V C -1.119 175.147 176.094 0.286 0.000 1.120 137 V CA -0.229 62.110 62.300 0.066 0.000 0.980 137 V CB 2.372 34.203 31.823 0.014 0.000 1.033 137 V HN 0.975 nan 8.190 nan 0.000 0.429 138 T N 2.395 117.100 114.554 0.250 0.000 2.731 138 T HA 0.776 5.126 4.350 0.000 0.000 0.300 138 T C -0.859 174.017 174.700 0.293 0.000 1.283 138 T CA 0.334 62.668 62.100 0.391 0.000 1.005 138 T CB 1.904 71.056 68.868 0.473 0.000 1.420 138 T HN 1.271 nan 8.240 nan 0.000 0.503 139 T N -0.911 113.852 114.554 0.349 0.000 2.906 139 T HA 0.794 5.144 4.350 0.000 0.000 0.295 139 T C -1.380 173.444 174.700 0.207 0.000 1.075 139 T CA -0.683 61.590 62.100 0.288 0.000 1.005 139 T CB 1.519 70.647 68.868 0.433 0.000 1.136 139 T HN 0.484 nan 8.240 nan 0.000 0.498 140 V N 1.616 121.602 119.914 0.120 0.000 2.569 140 V HA 0.528 4.648 4.120 0.000 0.000 0.301 140 V C -0.454 175.659 176.094 0.031 0.000 1.044 140 V CA -0.803 61.536 62.300 0.065 0.000 0.874 140 V CB 1.889 33.724 31.823 0.020 0.000 1.002 140 V HN 0.940 nan 8.190 nan 0.000 0.424 141 V N 5.787 125.725 119.914 0.039 0.000 2.481 141 V HA 0.504 4.624 4.120 0.000 0.000 0.286 141 V C -0.239 175.842 176.094 -0.020 0.000 1.042 141 V CA -0.542 61.758 62.300 0.001 0.000 0.928 141 V CB 1.793 33.626 31.823 0.016 0.000 0.986 141 V HN 0.579 nan 8.190 nan 0.000 0.462 142 I N 4.985 125.528 120.570 -0.046 0.000 2.362 142 I HA 0.425 4.596 4.170 0.000 0.000 0.289 142 I C -0.162 175.909 176.117 -0.075 0.000 0.994 142 I CA -0.524 60.746 61.300 -0.050 0.000 1.158 142 I CB 1.461 39.437 38.000 -0.039 0.000 1.315 142 I HN 0.798 nan 8.210 nan 0.000 0.451 143 D N 4.305 124.669 120.400 -0.060 0.000 2.952 143 D HA 0.020 4.660 4.640 0.000 0.000 0.373 143 D C 0.456 176.708 176.300 -0.080 0.000 1.360 143 D CA -0.320 53.639 54.000 -0.068 0.000 0.788 143 D CB 0.101 40.903 40.800 0.003 0.000 1.192 143 D HN 0.479 nan 8.370 nan 0.000 0.462 144 D N -1.050 119.292 120.400 -0.098 0.000 2.317 144 D HA -0.144 4.496 4.640 0.000 0.000 0.211 144 D C 0.126 176.362 176.300 -0.108 0.000 0.966 144 D CA -0.007 53.924 54.000 -0.114 0.000 0.876 144 D CB -0.046 40.694 40.800 -0.100 0.000 0.927 144 D HN 0.169 nan 8.370 nan 0.000 0.519 145 D N 1.421 121.754 120.400 -0.111 0.000 2.346 145 D HA -0.031 4.609 4.640 0.000 0.000 0.260 145 D C 1.566 177.782 176.300 -0.140 0.000 1.252 145 D CA -0.198 53.738 54.000 -0.107 0.000 0.895 145 D CB 1.430 42.176 40.800 -0.091 0.000 1.097 145 D HN -0.008 nan 8.370 nan 0.000 0.489 146 V N 2.593 122.436 119.914 -0.118 0.000 3.461 146 V HA 0.106 4.226 4.120 0.000 0.000 0.267 146 V C 1.833 177.851 176.094 -0.127 0.000 1.186 146 V CA 1.061 63.279 62.300 -0.136 0.000 1.154 146 V CB -0.433 31.348 31.823 -0.071 0.000 0.802 146 V HN 0.473 nan 8.190 nan 0.000 0.474 147 A N 1.342 124.092 122.820 -0.117 0.000 1.898 147 A HA 0.264 4.584 4.320 0.000 0.000 0.216 147 A C 1.287 178.836 177.584 -0.059 0.000 1.181 147 A CA 1.920 53.905 52.037 -0.088 0.000 0.620 147 A CB -0.455 18.471 19.000 -0.124 0.000 0.819 147 A HN 1.525 nan 8.150 nan 0.000 0.442 148 V N -2.305 117.563 119.914 -0.076 0.000 2.808 148 V HA 0.599 4.719 4.120 0.000 0.000 0.308 148 V C -0.881 175.169 176.094 -0.075 0.000 1.099 148 V CA -0.914 61.354 62.300 -0.053 0.000 0.920 148 V CB 1.703 33.511 31.823 -0.026 0.000 1.014 148 V HN 0.456 nan 8.190 nan 0.000 0.425 149 K N 2.916 123.283 120.400 -0.055 0.000 2.213 149 K HA 0.521 4.842 4.320 0.000 0.000 0.270 149 K C -0.774 175.823 176.600 -0.006 0.000 1.002 149 K CA 0.019 56.286 56.287 -0.034 0.000 0.868 149 K CB 1.083 33.581 32.500 -0.003 0.000 1.093 149 K HN 0.862 nan 8.250 nan 0.000 0.454 150 D N 1.543 121.942 120.400 -0.001 0.000 2.786 150 D HA -0.151 4.490 4.640 0.000 0.000 0.243 150 D C -0.082 176.210 176.300 -0.014 0.000 1.084 150 D CA 0.912 54.911 54.000 -0.002 0.000 0.731 150 D CB -1.316 39.487 40.800 0.004 0.000 1.079 150 D HN 0.645 nan 8.370 nan 0.000 0.435 151 S N -0.867 114.828 115.700 -0.008 0.000 2.647 151 S HA 0.238 4.708 4.470 0.000 0.000 0.251 151 S C 2.091 176.657 174.600 -0.057 0.000 1.320 151 S CA -0.207 57.988 58.200 -0.008 0.000 0.968 151 S CB 0.509 63.736 63.200 0.045 0.000 1.005 151 S HN 0.322 nan 8.310 nan 0.000 0.576 152 L N -0.399 120.756 121.223 -0.114 0.000 2.017 152 L HA -0.073 4.267 4.340 0.000 0.000 0.208 152 L C 0.666 177.196 176.870 -0.568 0.000 1.073 152 L CA 1.502 56.098 54.840 -0.407 0.000 0.745 152 L CB -0.441 41.256 42.059 -0.604 0.000 0.894 152 L HN 0.689 nan 8.230 nan 0.000 0.432 153 Y N -1.469 118.871 120.300 0.068 0.000 2.672 153 Y HA 0.322 4.872 4.550 0.000 0.000 0.272 153 Y C -0.125 175.856 175.900 0.135 0.000 1.055 153 Y CA -0.509 57.638 58.100 0.079 0.000 1.151 153 Y CB 0.560 39.041 38.460 0.034 0.000 1.190 153 Y HN -0.163 nan 8.280 nan 0.000 0.574 154 T N 0.936 115.584 114.554 0.156 0.000 2.993 154 T HA 0.683 5.033 4.350 0.000 0.000 0.312 154 T C -0.649 174.059 174.700 0.015 0.000 1.115 154 T CA -0.766 61.371 62.100 0.062 0.000 1.027 154 T CB 1.754 70.608 68.868 -0.025 0.000 1.116 154 T HN 0.185 nan 8.240 nan 0.000 0.464 155 A N 2.142 124.963 122.820 0.000 0.000 2.294 155 A HA 0.842 5.162 4.320 0.000 0.000 0.316 155 A C 1.000 178.589 177.584 0.009 0.000 1.359 155 A CA 0.470 52.509 52.037 0.003 0.000 0.956 155 A CB -0.669 18.330 19.000 -0.001 0.000 1.155 155 A HN 1.649 nan 8.150 nan 0.000 0.544 156 G N 2.311 111.130 108.800 0.032 0.000 2.464 156 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 156 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 156 G C -0.247 174.666 174.900 0.021 0.000 1.186 156 G CA -0.463 44.691 45.100 0.089 0.000 1.010 156 G HN 0.884 nan 8.290 nan 0.000 0.585 157 R N 0.569 121.072 120.500 0.005 0.000 2.474 157 R HA 0.554 4.894 4.340 0.000 0.000 0.295 157 R C 0.508 176.712 176.300 -0.161 0.000 0.980 157 R CA -0.759 55.269 56.100 -0.120 0.000 0.934 157 R CB 1.184 31.335 30.300 -0.247 0.000 1.101 157 R HN 0.527 nan 8.270 nan 0.000 0.469 158 R N 0.241 120.629 120.500 -0.185 0.000 2.594 158 R HA 0.144 4.484 4.340 0.000 0.000 0.272 158 R C 0.419 176.554 176.300 -0.276 0.000 1.074 158 R CA -0.115 55.797 56.100 -0.314 0.000 1.105 158 R CB 0.629 30.869 30.300 -0.100 0.000 1.008 158 R HN 0.669 nan 8.270 nan 0.000 0.472 159 G N 1.366 109.918 108.800 -0.414 0.000 2.320 159 G HA2 0.433 4.393 3.960 0.000 0.000 0.300 159 G HA3 0.433 4.393 3.960 0.000 0.000 0.300 159 G C 0.155 175.067 174.900 0.019 0.000 1.126 159 G CA -0.488 44.522 45.100 -0.150 0.000 0.896 159 G HN 0.453 nan 8.290 nan 0.000 0.436 160 V N 0.563 120.469 119.914 -0.013 0.000 6.568 160 V HA 0.801 4.921 4.120 0.000 0.000 0.285 160 V C 2.075 178.156 176.094 -0.022 0.000 1.659 160 V CA 0.313 62.603 62.300 -0.016 0.000 0.618 160 V CB 0.373 32.179 31.823 -0.027 0.000 1.519 160 V HN 0.763 nan 8.190 nan 0.000 0.382 161 A N 0.177 122.989 122.820 -0.013 0.000 2.024 161 A HA -0.197 4.124 4.320 0.000 0.000 0.220 161 A C 1.832 179.415 177.584 -0.002 0.000 1.164 161 A CA 2.537 54.581 52.037 0.011 0.000 0.643 161 A CB -1.442 17.585 19.000 0.045 0.000 0.806 161 A HN 0.924 nan 8.150 nan 0.000 0.451 162 N N -0.244 118.446 118.700 -0.016 0.000 2.443 162 N HA -0.099 4.641 4.740 0.000 0.000 0.184 162 N C 1.476 176.970 175.510 -0.026 0.000 1.037 162 N CA 1.686 54.719 53.050 -0.027 0.000 0.896 162 N CB -0.468 37.991 38.487 -0.047 0.000 0.959 162 N HN 0.435 nan 8.380 nan 0.000 0.442 163 T N -0.807 113.736 114.554 -0.017 0.000 2.759 163 T HA -0.114 4.236 4.350 0.000 0.000 0.269 163 T C 1.894 176.572 174.700 -0.037 0.000 1.042 163 T CA 1.280 63.380 62.100 0.000 0.000 1.140 163 T CB -0.315 68.584 68.868 0.052 0.000 0.864 163 T HN 0.030 nan 8.240 nan 0.000 0.455 164 V N 1.459 121.321 119.914 -0.088 0.000 2.343 164 V HA -0.109 4.011 4.120 0.000 0.000 0.247 164 V C 2.481 178.475 176.094 -0.166 0.000 1.051 164 V CA 1.417 63.562 62.300 -0.258 0.000 1.036 164 V CB -0.664 30.995 31.823 -0.273 0.000 0.654 164 V HN 0.464 nan 8.190 nan 0.000 0.451 165 L N -0.759 120.445 121.223 -0.031 0.000 2.046 165 L HA -0.164 4.176 4.340 0.000 0.000 0.208 165 L C 2.392 179.313 176.870 0.085 0.000 1.077 165 L CA 1.697 56.597 54.840 0.099 0.000 0.747 165 L CB -0.536 41.545 42.059 0.037 0.000 0.896 165 L HN 0.273 nan 8.230 nan 0.000 0.432 166 I N -0.146 120.435 120.570 0.017 0.000 2.252 166 I HA -0.257 3.914 4.170 0.000 0.000 0.245 166 I C 2.461 178.579 176.117 0.001 0.000 1.102 166 I CA 1.214 62.522 61.300 0.013 0.000 1.385 166 I CB -0.236 37.761 38.000 -0.005 0.000 1.064 166 I HN 0.285 nan 8.210 nan 0.000 0.414 167 E N 0.711 120.893 120.200 -0.030 0.000 2.085 167 E HA -0.310 4.040 4.350 0.000 0.000 0.194 167 E C 2.052 178.614 176.600 -0.065 0.000 0.994 167 E CA 1.419 57.792 56.400 -0.045 0.000 0.801 167 E CB -0.064 29.594 29.700 -0.070 0.000 0.743 167 E HN 0.239 nan 8.360 nan 0.000 0.453 168 K N 1.320 121.671 120.400 -0.082 0.000 2.025 168 K HA -0.107 4.213 4.320 0.000 0.000 0.207 168 K C 1.868 178.446 176.600 -0.035 0.000 1.049 168 K CA 1.142 57.358 56.287 -0.118 0.000 0.933 168 K CB -0.305 32.093 32.500 -0.170 0.000 0.714 168 K HN 0.070 nan 8.250 nan 0.000 0.438 169 L N -0.051 121.213 121.223 0.068 0.000 2.072 169 L HA -0.082 4.258 4.340 0.000 0.000 0.205 169 L C 2.290 179.183 176.870 0.038 0.000 1.079 169 L CA 0.734 55.632 54.840 0.096 0.000 0.752 169 L CB -0.367 41.780 42.059 0.147 0.000 0.906 169 L HN -0.037 nan 8.230 nan 0.000 0.436 170 V N 0.118 120.044 119.914 0.020 0.000 2.515 170 V HA -0.143 3.977 4.120 0.000 0.000 0.250 170 V C 2.612 178.702 176.094 -0.007 0.000 1.058 170 V CA 1.764 64.068 62.300 0.007 0.000 1.064 170 V CB -1.159 30.666 31.823 0.003 0.000 0.675 170 V HN 0.556 nan 8.190 nan 0.000 0.461 171 G N 0.018 108.804 108.800 -0.023 0.000 2.440 171 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 171 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 171 G C 1.769 176.642 174.900 -0.046 0.000 1.154 171 G CA 1.132 46.207 45.100 -0.041 0.000 0.767 171 G HN 0.600 nan 8.290 nan 0.000 0.552 172 A N 1.045 123.836 122.820 -0.049 0.000 1.902 172 A HA 0.292 4.612 4.320 0.000 0.000 0.217 172 A C 2.811 180.387 177.584 -0.014 0.000 1.181 172 A CA 2.247 54.259 52.037 -0.042 0.000 0.623 172 A CB -0.735 18.250 19.000 -0.026 0.000 0.818 172 A HN 0.791 nan 8.150 nan 0.000 0.443 173 A N -0.169 122.650 122.820 -0.001 0.000 1.898 173 A HA 0.205 4.525 4.320 0.000 0.000 0.216 173 A C 2.502 180.085 177.584 -0.001 0.000 1.181 173 A CA 1.962 54.002 52.037 0.005 0.000 0.620 173 A CB -0.989 18.017 19.000 0.010 0.000 0.819 173 A HN 1.015 nan 8.150 nan 0.000 0.442 174 A N -0.099 122.717 122.820 -0.006 0.000 1.902 174 A HA -0.154 4.166 4.320 0.000 0.000 0.217 174 A C 1.972 179.551 177.584 -0.010 0.000 1.181 174 A CA 2.163 54.195 52.037 -0.008 0.000 0.623 174 A CB -0.493 18.501 19.000 -0.011 0.000 0.818 174 A HN 0.551 nan 8.150 nan 0.000 0.443 175 E N 0.814 121.005 120.200 -0.015 0.000 2.110 175 E HA -0.223 4.127 4.350 0.000 0.000 0.193 175 E C 2.039 178.635 176.600 -0.007 0.000 0.988 175 E CA 1.695 58.087 56.400 -0.014 0.000 0.804 175 E CB -0.342 29.342 29.700 -0.026 0.000 0.745 175 E HN 0.714 nan 8.360 nan 0.000 0.458 176 R N -1.008 119.489 120.500 -0.004 0.000 2.276 176 R HA 0.088 4.428 4.340 0.000 0.000 0.203 176 R C 1.147 177.449 176.300 0.002 0.000 1.017 176 R CA 1.151 57.252 56.100 0.002 0.000 1.010 176 R CB -0.046 30.258 30.300 0.006 0.000 0.900 176 R HN 0.200 nan 8.270 nan 0.000 0.469 177 G N 0.540 109.340 108.800 0.000 0.000 2.175 177 G HA2 -0.184 3.776 3.960 0.000 0.000 0.182 177 G HA3 -0.184 3.776 3.960 0.000 0.000 0.182 177 G C -0.905 173.995 174.900 0.001 0.000 1.003 177 G CA -0.100 44.999 45.100 -0.000 0.000 0.666 177 G HN 0.401 nan 8.290 nan 0.000 0.506 178 D N 1.476 121.877 120.400 0.002 0.000 2.400 178 D HA 0.463 5.103 4.640 0.000 0.000 0.238 178 D C 1.418 177.720 176.300 0.003 0.000 1.157 178 D CA 0.856 54.858 54.000 0.004 0.000 0.889 178 D CB 1.028 41.831 40.800 0.006 0.000 1.199 178 D HN 0.562 nan 8.370 nan 0.000 0.436 179 S N 0.885 116.589 115.700 0.007 0.000 2.617 179 S HA 0.043 4.513 4.470 0.000 0.000 0.259 179 S C 1.120 175.726 174.600 0.010 0.000 1.301 179 S CA -0.756 57.449 58.200 0.009 0.000 0.984 179 S CB 0.600 63.812 63.200 0.021 0.000 0.954 179 S HN 0.405 nan 8.310 nan 0.000 0.572 180 L N 0.732 121.959 121.223 0.006 0.000 2.017 180 L HA -0.049 4.292 4.340 0.000 0.000 0.208 180 L C 1.812 178.712 176.870 0.050 0.000 1.073 180 L CA 2.101 56.947 54.840 0.010 0.000 0.745 180 L CB -1.313 40.722 42.059 -0.039 0.000 0.894 180 L HN 0.749 nan 8.230 nan 0.000 0.432 181 D N -0.147 120.303 120.400 0.084 0.000 2.123 181 D HA -0.161 4.480 4.640 0.000 0.000 0.196 181 D C 2.191 178.505 176.300 0.023 0.000 0.992 181 D CA 1.561 55.609 54.000 0.081 0.000 0.833 181 D CB -0.222 40.632 40.800 0.090 0.000 0.954 181 D HN 0.514 nan 8.370 nan 0.000 0.455 182 A N 0.108 122.939 122.820 0.019 0.000 1.898 182 A HA -0.164 4.157 4.320 0.000 0.000 0.216 182 A C 2.522 180.106 177.584 0.001 0.000 1.181 182 A CA 1.209 53.249 52.037 0.005 0.000 0.620 182 A CB -0.878 18.127 19.000 0.008 0.000 0.819 182 A HN 0.349 nan 8.150 nan 0.000 0.442 183 C N -1.075 118.229 119.300 0.006 0.000 2.446 183 C HA 0.101 4.561 4.460 0.000 0.000 0.277 183 C C 3.317 178.306 174.990 -0.001 0.000 1.275 183 C CA 0.702 59.723 59.018 0.004 0.000 1.727 183 C CB -1.268 26.475 27.740 0.006 0.000 2.010 183 C HN 0.698 nan 8.230 nan 0.000 0.486 184 A N 0.637 123.458 122.820 0.001 0.000 1.877 184 A HA -0.204 4.117 4.320 0.000 0.000 0.216 184 A C 2.005 179.557 177.584 -0.053 0.000 1.186 184 A CA 1.711 53.740 52.037 -0.014 0.000 0.620 184 A CB -0.622 18.376 19.000 -0.003 0.000 0.822 184 A HN 0.689 nan 8.150 nan 0.000 0.443 185 E N -0.765 119.398 120.200 -0.061 0.000 2.085 185 E HA -0.207 4.144 4.350 0.000 0.000 0.194 185 E C 1.960 178.531 176.600 -0.048 0.000 0.994 185 E CA 1.293 57.648 56.400 -0.075 0.000 0.801 185 E CB -0.275 29.387 29.700 -0.064 0.000 0.743 185 E HN 0.520 nan 8.360 nan 0.000 0.453 186 L N 0.598 121.805 121.223 -0.027 0.000 2.046 186 L HA -0.050 4.290 4.340 0.000 0.000 0.208 186 L C 2.180 179.041 176.870 -0.016 0.000 1.077 186 L CA 2.284 57.115 54.840 -0.015 0.000 0.747 186 L CB -0.887 41.171 42.059 -0.001 0.000 0.896 186 L HN 0.084 nan 8.230 nan 0.000 0.432 187 G N -0.810 107.980 108.800 -0.016 0.000 2.418 187 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 187 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 187 G C 1.760 176.645 174.900 -0.026 0.000 1.158 187 G CA 0.800 45.891 45.100 -0.015 0.000 0.771 187 G HN 0.413 nan 8.290 nan 0.000 0.545 188 R N 0.039 120.515 120.500 -0.039 0.000 2.092 188 R HA 0.059 4.399 4.340 0.000 0.000 0.231 188 R C 2.513 178.786 176.300 -0.045 0.000 1.119 188 R CA 1.201 57.274 56.100 -0.045 0.000 0.970 188 R CB -0.202 30.053 30.300 -0.074 0.000 0.864 188 R HN 0.306 nan 8.270 nan 0.000 0.440 189 K N 1.261 121.635 120.400 -0.043 0.000 2.025 189 K HA -0.108 4.212 4.320 0.000 0.000 0.207 189 K C 2.011 178.588 176.600 -0.038 0.000 1.049 189 K CA 1.141 57.405 56.287 -0.038 0.000 0.933 189 K CB -0.035 32.447 32.500 -0.030 0.000 0.714 189 K HN 0.116 nan 8.250 nan 0.000 0.438 190 L N 1.208 122.412 121.223 -0.031 0.000 2.079 190 L HA -0.211 4.129 4.340 0.000 0.000 0.210 190 L C 2.362 179.196 176.870 -0.060 0.000 1.081 190 L CA 1.374 56.193 54.840 -0.035 0.000 0.752 190 L CB -0.663 41.386 42.059 -0.017 0.000 0.896 190 L HN 0.339 nan 8.230 nan 0.000 0.433 191 N N 0.486 119.153 118.700 -0.056 0.000 2.166 191 N HA -0.198 4.542 4.740 0.000 0.000 0.186 191 N C 1.491 176.941 175.510 -0.100 0.000 1.019 191 N CA 1.283 54.290 53.050 -0.070 0.000 0.856 191 N CB -0.088 38.372 38.487 -0.046 0.000 0.993 191 N HN 0.205 nan 8.380 nan 0.000 0.426 192 N N 0.116 118.766 118.700 -0.083 0.000 2.571 192 N HA -0.022 4.718 4.740 0.000 0.000 0.189 192 N C 0.305 175.741 175.510 -0.124 0.000 1.154 192 N CA 0.539 53.534 53.050 -0.091 0.000 0.907 192 N CB 0.189 38.637 38.487 -0.065 0.000 0.977 192 N HN 0.575 nan 8.380 nan 0.000 0.449 193 Q N -0.915 118.800 119.800 -0.142 0.000 2.149 193 Q HA 0.281 4.621 4.340 0.000 0.000 0.221 193 Q C 0.301 176.183 176.000 -0.197 0.000 0.807 193 Q CA -0.261 55.482 55.803 -0.100 0.000 1.000 193 Q CB 1.510 30.232 28.738 -0.026 0.000 1.157 193 Q HN 0.071 nan 8.270 nan 0.000 0.487 194 G N 0.218 108.791 108.800 -0.378 0.000 2.461 194 G HA2 0.549 4.509 3.960 0.000 0.000 0.323 194 G HA3 0.549 4.509 3.960 0.000 0.000 0.323 194 G C -1.161 173.424 174.900 -0.524 0.000 1.229 194 G CA -0.242 44.686 45.100 -0.286 0.000 0.941 194 G HN 0.139 nan 8.290 nan 0.000 0.477 195 H N 0.605 119.649 119.070 -0.044 0.000 2.759 195 H HA 0.558 5.115 4.556 0.000 0.000 0.354 195 H C -0.889 174.407 175.328 -0.053 0.000 1.074 195 H CA -0.555 55.458 56.048 -0.058 0.000 1.226 195 H CB 2.345 32.065 29.762 -0.070 0.000 1.648 195 H HN 0.437 nan 8.280 nan 0.000 0.529 196 S N 2.338 118.058 115.700 0.033 0.000 2.599 196 S HA 0.650 5.120 4.470 0.000 0.000 0.287 196 S C -0.556 174.017 174.600 -0.044 0.000 1.105 196 S CA -0.702 57.498 58.200 0.000 0.000 0.899 196 S CB 2.382 65.570 63.200 -0.019 0.000 1.100 196 S HN 0.585 nan 8.310 nan 0.000 0.482 197 I N 0.727 121.259 120.570 -0.063 0.000 2.775 197 I HA 0.708 4.878 4.170 0.000 0.000 0.295 197 I C -0.699 175.308 176.117 -0.184 0.000 1.287 197 I CA -0.234 60.974 61.300 -0.153 0.000 1.029 197 I CB 1.884 39.763 38.000 -0.201 0.000 1.282 197 I HN 0.802 nan 8.210 nan 0.000 0.426 198 G N 5.909 114.552 108.800 -0.261 0.000 2.533 198 G HA2 0.742 4.702 3.960 0.000 0.000 0.304 198 G HA3 0.742 4.702 3.960 0.000 0.000 0.304 198 G C -1.612 173.057 174.900 -0.386 0.000 1.263 198 G CA -0.608 44.325 45.100 -0.279 0.000 0.964 198 G HN 0.719 nan 8.290 nan 0.000 0.479 199 I N -1.605 118.708 120.570 -0.428 0.000 2.828 199 I HA 0.934 5.104 4.170 0.000 0.000 0.302 199 I C -0.247 175.730 176.117 -0.234 0.000 1.101 199 I CA -1.585 59.514 61.300 -0.335 0.000 1.031 199 I CB 2.283 40.090 38.000 -0.322 0.000 1.231 199 I HN 0.784 nan 8.210 nan 0.000 0.427 200 A N 5.070 127.824 122.820 -0.110 0.000 2.371 200 A HA 0.791 5.111 4.320 0.000 0.000 0.311 200 A C -0.060 177.503 177.584 -0.036 0.000 1.068 200 A CA -0.613 51.389 52.037 -0.058 0.000 0.744 200 A CB 1.320 20.305 19.000 -0.025 0.000 1.239 200 A HN 0.944 nan 8.150 nan 0.000 0.435 201 L N 1.446 122.640 121.223 -0.049 0.000 2.590 201 L HA 0.382 4.722 4.340 0.000 0.000 0.227 201 L C 1.003 177.846 176.870 -0.046 0.000 1.099 201 L CA 0.670 55.461 54.840 -0.082 0.000 0.872 201 L CB 0.605 42.562 42.059 -0.169 0.000 1.088 201 L HN 0.857 nan 8.230 nan 0.000 0.479 202 G N -0.354 108.434 108.800 -0.019 0.000 2.752 202 G HA2 0.560 4.521 3.960 0.000 0.000 0.298 202 G HA3 0.560 4.521 3.960 0.000 0.000 0.298 202 G C -1.040 173.870 174.900 0.015 0.000 1.434 202 G CA -0.069 45.030 45.100 -0.002 0.000 1.004 202 G HN 0.001 nan 8.290 nan 0.000 0.560 203 A N 0.136 122.972 122.820 0.027 0.000 2.346 203 A HA 0.596 4.916 4.320 0.000 0.000 0.255 203 A C 1.358 178.973 177.584 0.052 0.000 1.113 203 A CA 0.379 52.444 52.037 0.045 0.000 0.798 203 A CB -0.432 18.600 19.000 0.052 0.000 1.073 203 A HN 1.820 nan 8.150 nan 0.000 0.502 219 A N -0.948 121.886 122.820 0.022 0.000 2.382 219 A HA 0.269 4.590 4.320 0.000 0.000 0.200 219 A C -0.320 177.282 177.584 0.029 0.000 2.697 219 A CA 0.250 52.304 52.037 0.028 0.000 1.451 219 A CB -0.143 18.878 19.000 0.035 0.000 0.806 219 A HN 0.344 nan 8.150 nan 0.000 0.468 220 D N 0.879 121.294 120.400 0.024 0.000 4.844 220 D HA -0.127 4.513 4.640 0.000 0.000 0.239 220 D C 0.030 176.356 176.300 0.044 0.000 1.115 220 D CA 1.579 55.595 54.000 0.026 0.000 1.241 220 D CB -1.021 39.795 40.800 0.026 0.000 0.748 220 D HN 0.646 nan 8.370 nan 0.000 0.368 221 N N -0.419 118.312 118.700 0.051 0.000 2.850 221 N HA -0.248 4.492 4.740 0.000 0.000 0.249 221 N C 0.027 175.622 175.510 0.143 0.000 1.060 221 N CA 1.686 54.802 53.050 0.109 0.000 0.825 221 N CB -0.677 37.875 38.487 0.109 0.000 1.132 221 N HN 0.826 nan 8.380 nan 0.000 0.564 222 E N 0.269 120.529 120.200 0.101 0.000 2.288 222 E HA 0.573 4.923 4.350 0.000 0.000 0.268 222 E C -0.222 176.440 176.600 0.104 0.000 0.885 222 E CA -0.737 55.730 56.400 0.111 0.000 0.767 222 E CB 1.432 31.177 29.700 0.075 0.000 1.220 222 E HN 0.261 nan 8.360 nan 0.000 0.427 223 M N 1.152 120.837 119.600 0.141 0.000 2.664 223 M HA 0.571 5.051 4.480 0.000 0.000 0.314 223 M C -0.726 175.647 176.300 0.121 0.000 1.200 223 M CA -0.959 54.417 55.300 0.127 0.000 0.916 223 M CB 1.962 34.685 32.600 0.204 0.000 1.717 223 M HN 0.235 nan 8.290 nan 0.000 0.470 224 E N 1.844 122.096 120.200 0.087 0.000 2.089 224 E HA 0.332 4.682 4.350 0.000 0.000 0.284 224 E C -2.101 174.560 176.600 0.102 0.000 1.023 224 E CA -0.260 56.190 56.400 0.083 0.000 0.819 224 E CB 0.505 30.227 29.700 0.038 0.000 1.076 224 E HN 0.551 nan 8.360 nan 0.000 0.396 225 F N 4.131 124.078 119.950 -0.004 0.000 2.411 225 F HA 0.475 5.003 4.527 0.000 0.000 0.355 225 F C 1.198 176.984 175.800 -0.023 0.000 1.117 225 F CA 0.489 58.479 58.000 -0.016 0.000 1.139 225 F CB 0.998 39.997 39.000 -0.002 0.000 1.120 225 F HN 0.630 nan 8.300 nan 0.000 0.493 226 G N 4.234 112.692 108.800 -0.569 0.000 2.204 226 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 226 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 226 G C -0.299 174.497 174.900 -0.172 0.000 1.062 226 G CA -0.007 44.864 45.100 -0.382 0.000 0.798 226 G HN 0.860 nan 8.290 nan 0.000 0.496 227 V N 0.107 119.929 119.914 -0.154 0.000 3.096 227 V HA 0.651 4.771 4.120 0.000 0.000 0.306 227 V C 1.303 177.356 176.094 -0.068 0.000 1.088 227 V CA 0.918 63.172 62.300 -0.076 0.000 1.129 227 V CB 1.395 33.180 31.823 -0.063 0.000 1.014 227 V HN 1.088 nan 8.190 nan 0.000 0.486 228 G N 3.715 112.501 108.800 -0.022 0.000 2.461 228 G HA2 0.441 4.402 3.960 0.000 0.000 0.329 228 G HA3 0.441 4.402 3.960 0.000 0.000 0.329 228 G C 0.645 175.500 174.900 -0.075 0.000 1.170 228 G CA -0.243 44.855 45.100 -0.004 0.000 0.935 228 G HN 1.087 nan 8.290 nan 0.000 0.492 229 I N -2.175 118.293 120.570 -0.170 0.000 3.176 229 I HA 0.111 4.281 4.170 0.000 0.000 0.275 229 I C 0.783 176.563 176.117 -0.561 0.000 1.298 229 I CA 0.728 61.839 61.300 -0.315 0.000 1.445 229 I CB -0.223 37.523 38.000 -0.423 0.000 1.075 229 I HN 0.412 nan 8.210 nan 0.000 0.482 230 H N 1.062 119.826 119.070 -0.508 0.000 2.512 230 H HA 0.437 4.993 4.556 0.000 0.000 0.276 230 H C 1.221 176.243 175.328 -0.511 0.000 1.126 230 H CA 0.441 55.841 56.048 -1.080 0.000 1.060 230 H CB 0.907 30.182 29.762 -0.811 0.000 1.646 230 H HN 0.487 nan 8.280 nan 0.000 0.571 231 G N 0.583 109.316 108.800 -0.112 0.000 2.179 231 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 231 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 231 G C -0.051 174.894 174.900 0.076 0.000 0.990 231 G CA -0.434 44.682 45.100 0.027 0.000 0.646 231 G HN 0.356 nan 8.290 nan 0.000 0.517 232 E N 1.551 121.815 120.200 0.106 0.000 2.437 232 E HA 0.394 4.745 4.350 0.000 0.000 0.263 232 E C -1.939 174.703 176.600 0.070 0.000 1.030 232 E CA -0.631 55.849 56.400 0.134 0.000 0.934 232 E CB 0.426 30.234 29.700 0.179 0.000 0.943 232 E HN 0.276 nan 8.360 nan 0.000 0.444 233 P HA 0.068 nan 4.420 nan 0.000 0.269 233 P C -0.010 177.306 177.300 0.027 0.000 1.215 233 P CA 0.049 63.171 63.100 0.037 0.000 0.780 233 P CB 0.782 32.499 31.700 0.029 0.000 0.898 234 G N 0.567 109.384 108.800 0.028 0.000 2.641 234 G HA2 0.258 4.218 3.960 0.000 0.000 0.239 234 G HA3 0.258 4.218 3.960 0.000 0.000 0.239 234 G C 0.970 175.902 174.900 0.053 0.000 1.402 234 G CA -0.714 44.399 45.100 0.021 0.000 1.046 234 G HN 0.379 nan 8.290 nan 0.000 0.565 235 I N 0.329 120.956 120.570 0.095 0.000 2.226 235 I HA 0.021 4.191 4.170 0.000 0.000 0.245 235 I C 0.748 176.931 176.117 0.110 0.000 1.100 235 I CA 1.886 63.262 61.300 0.125 0.000 1.374 235 I CB -0.193 37.953 38.000 0.244 0.000 1.057 235 I HN 0.692 nan 8.210 nan 0.000 0.413 236 D N -1.889 118.596 120.400 0.143 0.000 2.809 236 D HA 0.257 4.897 4.640 0.000 0.000 0.336 236 D C -0.685 175.682 176.300 0.111 0.000 1.367 236 D CA -0.882 53.176 54.000 0.096 0.000 0.815 236 D CB 0.702 41.539 40.800 0.061 0.000 1.381 236 D HN -0.175 nan 8.370 nan 0.000 0.471 237 R N -0.053 120.493 120.500 0.075 0.000 2.393 237 R HA 0.796 5.136 4.340 0.000 0.000 0.310 237 R C -0.203 176.132 176.300 0.059 0.000 0.968 237 R CA -0.831 55.315 56.100 0.077 0.000 0.867 237 R CB 2.065 32.400 30.300 0.057 0.000 1.124 237 R HN 0.654 nan 8.270 nan 0.000 0.450 238 R N 1.227 121.770 120.500 0.070 0.000 2.764 238 R HA 0.543 4.883 4.340 0.000 0.000 0.270 238 R C -2.998 173.345 176.300 0.071 0.000 1.014 238 R CA -2.173 53.949 56.100 0.036 0.000 0.904 238 R CB 1.511 31.791 30.300 -0.032 0.000 1.236 238 R HN 0.281 nan 8.270 nan 0.000 0.466 239 P HA 0.049 nan 4.420 nan 0.000 0.275 239 P C -1.168 176.210 177.300 0.130 0.000 1.227 239 P CA -0.138 63.014 63.100 0.087 0.000 0.781 239 P CB 0.448 32.174 31.700 0.042 0.000 0.906 240 F N 2.793 122.765 119.950 0.037 0.000 2.411 240 F HA 0.297 4.825 4.527 0.000 0.000 0.350 240 F C 1.341 177.166 175.800 0.043 0.000 1.114 240 F CA 0.200 58.231 58.000 0.053 0.000 1.135 240 F CB 1.376 40.416 39.000 0.067 0.000 1.120 240 F HN 0.329 nan 8.300 nan 0.000 0.495 241 S N 3.327 118.739 115.700 -0.480 0.000 2.566 241 S HA 0.297 4.767 4.470 0.000 0.000 0.234 241 S C 0.152 174.455 174.600 -0.495 0.000 1.075 241 S CA 0.631 58.641 58.200 -0.317 0.000 0.926 241 S CB -0.337 62.746 63.200 -0.194 0.000 0.811 241 S HN 0.884 nan 8.310 nan 0.000 0.518 242 S N -0.470 114.722 115.700 -0.847 0.000 2.611 242 S HA 0.512 4.982 4.470 0.000 0.000 0.268 242 S C 0.074 174.341 174.600 -0.555 0.000 1.156 242 S CA -0.391 57.458 58.200 -0.585 0.000 0.817 242 S CB 0.667 63.740 63.200 -0.210 0.000 1.122 242 S HN 0.207 nan 8.310 nan 0.000 0.466 243 L N 1.401 122.586 121.223 -0.063 0.000 1.994 243 L HA 0.050 4.390 4.340 0.000 0.000 0.208 243 L C 1.869 178.788 176.870 0.082 0.000 1.071 243 L CA 2.300 57.237 54.840 0.162 0.000 0.745 243 L CB -1.081 41.087 42.059 0.182 0.000 0.892 243 L HN 0.857 nan 8.230 nan 0.000 0.431 244 D N -1.021 119.388 120.400 0.015 0.000 2.149 244 D HA -0.259 4.381 4.640 0.000 0.000 0.198 244 D C 2.114 178.415 176.300 0.002 0.000 0.990 244 D CA 1.384 55.389 54.000 0.007 0.000 0.839 244 D CB -0.039 40.751 40.800 -0.017 0.000 0.948 244 D HN 0.523 nan 8.370 nan 0.000 0.460 245 Q N -0.150 119.619 119.800 -0.050 0.000 2.172 245 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 245 Q C 1.813 177.813 176.000 0.001 0.000 0.964 245 Q CA 1.292 57.064 55.803 -0.053 0.000 0.855 245 Q CB 0.105 28.771 28.738 -0.119 0.000 0.918 245 Q HN 0.109 nan 8.270 nan 0.000 0.444 246 T N -0.112 114.455 114.554 0.022 0.000 2.737 246 T HA -0.107 4.243 4.350 0.000 0.000 0.265 246 T C 1.786 176.645 174.700 0.265 0.000 1.038 246 T CA 1.376 63.582 62.100 0.177 0.000 1.144 246 T CB -0.201 68.856 68.868 0.316 0.000 0.866 246 T HN 0.101 nan 8.240 nan 0.000 0.434 247 V N 2.137 122.210 119.914 0.265 0.000 2.407 247 V HA -0.174 3.946 4.120 0.000 0.000 0.248 247 V C 2.324 178.552 176.094 0.223 0.000 1.055 247 V CA 1.686 64.149 62.300 0.272 0.000 1.049 247 V CB -0.574 31.364 31.823 0.192 0.000 0.662 247 V HN 0.432 nan 8.190 nan 0.000 0.455 248 D N -0.130 120.358 120.400 0.147 0.000 2.144 248 D HA -0.159 4.481 4.640 0.000 0.000 0.199 248 D C 2.224 178.640 176.300 0.194 0.000 0.984 248 D CA 1.261 55.347 54.000 0.143 0.000 0.834 248 D CB -0.120 40.718 40.800 0.063 0.000 0.955 248 D HN 0.571 nan 8.370 nan 0.000 0.465 249 E N -0.148 120.154 120.200 0.170 0.000 2.106 249 E HA -0.077 4.274 4.350 0.000 0.000 0.192 249 E C 2.219 179.033 176.600 0.357 0.000 0.984 249 E CA 0.635 57.132 56.400 0.161 0.000 0.806 249 E CB -0.027 29.683 29.700 0.017 0.000 0.750 249 E HN 0.274 nan 8.360 nan 0.000 0.458 250 M N -0.141 119.700 119.600 0.403 0.000 2.099 250 M HA -0.109 4.371 4.480 0.000 0.000 0.262 250 M C 2.158 178.597 176.300 0.231 0.000 1.067 250 M CA 1.235 56.720 55.300 0.307 0.000 1.124 250 M CB -0.245 32.474 32.600 0.199 0.000 1.353 250 M HN 0.096 nan 8.290 nan 0.000 0.410 251 F N 1.669 121.684 119.950 0.109 0.000 2.134 251 F HA -0.231 4.296 4.527 0.000 0.000 0.299 251 F C 1.835 177.659 175.800 0.040 0.000 1.097 251 F CA 1.776 59.810 58.000 0.058 0.000 1.264 251 F CB -0.296 38.728 39.000 0.040 0.000 1.001 251 F HN 0.111 nan 8.300 nan 0.000 0.479 252 D N -0.352 120.128 120.400 0.134 0.000 2.123 252 D HA -0.162 4.479 4.640 0.000 0.000 0.196 252 D C 2.316 178.577 176.300 -0.064 0.000 0.992 252 D CA 2.024 56.030 54.000 0.010 0.000 0.833 252 D CB -0.777 40.073 40.800 0.084 0.000 0.954 252 D HN 0.276 nan 8.370 nan 0.000 0.455 253 T N 1.033 115.607 114.554 0.033 0.000 2.788 253 T HA -0.075 4.275 4.350 0.000 0.000 0.268 253 T C 2.194 176.850 174.700 -0.073 0.000 1.044 253 T CA 0.525 62.647 62.100 0.038 0.000 1.139 253 T CB -0.251 68.735 68.868 0.196 0.000 0.867 253 T HN 0.136 nan 8.240 nan 0.000 0.454 254 L N 0.374 121.511 121.223 -0.144 0.000 2.083 254 L HA -0.050 4.290 4.340 0.000 0.000 0.209 254 L C 2.454 179.121 176.870 -0.337 0.000 1.083 254 L CA 1.133 55.839 54.840 -0.224 0.000 0.752 254 L CB -0.579 41.325 42.059 -0.257 0.000 0.899 254 L HN 0.270 nan 8.230 nan 0.000 0.433 255 L N -0.522 120.451 121.223 -0.416 0.000 2.109 255 L HA -0.127 4.214 4.340 0.000 0.000 0.207 255 L C 2.380 179.124 176.870 -0.211 0.000 1.086 255 L CA 1.025 55.644 54.840 -0.369 0.000 0.760 255 L CB -0.367 41.457 42.059 -0.393 0.000 0.910 255 L HN 0.284 nan 8.230 nan 0.000 0.437 256 V N -4.737 115.088 119.914 -0.147 0.000 3.471 256 V HA 0.146 4.267 4.120 0.000 0.000 0.258 256 V C 1.271 177.332 176.094 -0.055 0.000 1.192 256 V CA 0.687 62.938 62.300 -0.081 0.000 1.116 256 V CB -0.239 31.554 31.823 -0.049 0.000 0.792 256 V HN 0.278 nan 8.190 nan 0.000 0.459 257 N N 1.579 120.241 118.700 -0.064 0.000 2.268 257 N HA 0.249 4.989 4.740 0.000 0.000 0.204 257 N C 1.682 177.176 175.510 -0.025 0.000 1.124 257 N CA 0.852 53.879 53.050 -0.039 0.000 0.838 257 N CB 0.532 38.993 38.487 -0.043 0.000 0.994 257 N HN 0.569 nan 8.380 nan 0.000 0.489 258 G N -0.257 108.512 108.800 -0.053 0.000 2.418 258 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 258 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 258 G C 0.749 175.719 174.900 0.117 0.000 1.158 258 G CA 0.334 45.428 45.100 -0.009 0.000 0.771 258 G HN 0.354 nan 8.290 nan 0.000 0.545 259 S N -0.153 115.598 115.700 0.085 0.000 2.525 259 S HA 0.359 4.829 4.470 0.000 0.000 0.285 259 S C -1.114 173.630 174.600 0.240 0.000 1.283 259 S CA -0.385 57.896 58.200 0.134 0.000 1.072 259 S CB 0.129 63.401 63.200 0.120 0.000 0.867 259 S HN 0.319 nan 8.310 nan 0.000 0.492 260 Y N 4.222 124.530 120.300 0.013 0.000 2.424 260 Y HA 0.381 4.931 4.550 0.000 0.000 0.323 260 Y C -1.566 174.281 175.900 -0.087 0.000 1.174 260 Y CA -1.025 57.089 58.100 0.023 0.000 1.060 260 Y CB 0.919 39.377 38.460 -0.004 0.000 1.314 260 Y HN 0.854 nan 8.280 nan 0.000 0.439 261 H N 5.453 124.349 119.070 -0.290 0.000 2.529 261 H HA 0.874 5.430 4.556 0.000 0.000 0.348 261 H C -0.581 174.420 175.328 -0.545 0.000 1.079 261 H CA -0.736 55.113 56.048 -0.331 0.000 1.198 261 H CB 1.362 31.040 29.762 -0.140 0.000 1.521 261 H HN 0.650 nan 8.280 nan 0.000 0.514 262 R N 1.324 121.587 120.500 -0.394 0.000 2.728 262 R HA 0.347 4.687 4.340 0.000 0.000 0.274 262 R C -1.672 174.528 176.300 -0.167 0.000 1.032 262 R CA -0.726 55.174 56.100 -0.334 0.000 0.866 262 R CB 0.020 29.992 30.300 -0.548 0.000 1.263 262 R HN 0.534 nan 8.270 nan 0.000 0.475 263 T N 2.100 116.598 114.554 -0.092 0.000 2.806 263 T HA 0.585 4.935 4.350 0.000 0.000 0.290 263 T C -0.072 174.617 174.700 -0.017 0.000 0.966 263 T CA -0.468 61.611 62.100 -0.036 0.000 1.060 263 T CB 0.539 69.396 68.868 -0.019 0.000 0.927 263 T HN 0.310 nan 8.240 nan 0.000 0.485 264 L N 3.617 124.854 121.223 0.023 0.000 2.406 264 L HA 0.491 4.831 4.340 0.000 0.000 0.272 264 L C 0.311 177.254 176.870 0.121 0.000 0.980 264 L CA -0.978 53.894 54.840 0.053 0.000 0.831 264 L CB 1.801 43.895 42.059 0.060 0.000 1.253 264 L HN 0.447 nan 8.230 nan 0.000 0.406 265 R N 3.050 123.606 120.500 0.093 0.000 2.490 265 R HA 0.578 4.918 4.340 0.000 0.000 0.278 265 R C -0.894 175.616 176.300 0.350 0.000 1.069 265 R CA -0.325 55.863 56.100 0.146 0.000 1.080 265 R CB 0.969 31.287 30.300 0.030 0.000 1.030 265 R HN 0.431 nan 8.270 nan 0.000 0.491 266 F N -0.909 119.266 119.950 0.376 0.000 2.599 266 F HA 0.435 4.962 4.527 0.000 0.000 0.311 266 F C -1.003 175.109 175.800 0.519 0.000 1.076 266 F CA -1.751 56.519 58.000 0.450 0.000 0.937 266 F CB 1.125 40.264 39.000 0.232 0.000 1.282 266 F HN 0.524 nan 8.300 nan 0.000 0.460 267 W N 4.750 126.226 121.300 0.293 0.000 2.345 267 W HA 0.227 4.887 4.660 0.000 0.000 0.308 267 W C -0.959 175.526 176.519 -0.058 0.000 1.273 267 W CA -0.154 56.979 57.345 -0.354 0.000 1.243 267 W CB 1.127 30.279 29.460 -0.513 0.000 1.260 267 W HN 0.692 nan 8.180 nan 0.000 0.509 268 D N 6.399 126.274 120.400 -0.875 0.000 2.359 268 D HA -0.037 4.603 4.640 0.000 0.000 0.230 268 D C 0.647 176.412 176.300 -0.892 0.000 1.118 268 D CA -0.355 53.283 54.000 -0.603 0.000 0.844 268 D CB 0.581 41.026 40.800 -0.590 0.000 1.059 268 D HN 0.490 nan 8.370 nan 0.000 0.493 269 Y N 2.320 122.425 120.300 -0.325 0.000 2.457 269 Y HA 0.033 4.583 4.550 0.000 0.000 0.292 269 Y C 1.876 177.778 175.900 0.003 0.000 1.125 269 Y CA 0.452 58.508 58.100 -0.073 0.000 1.254 269 Y CB -0.365 38.254 38.460 0.264 0.000 1.012 269 Y HN 0.318 nan 8.280 nan 0.000 0.555 270 Q N 0.649 120.244 119.800 -0.342 0.000 2.083 270 Q HA -0.137 4.204 4.340 0.000 0.000 0.198 270 Q C 1.948 177.862 176.000 -0.145 0.000 0.969 270 Q CA 1.714 57.418 55.803 -0.166 0.000 0.838 270 Q CB -0.121 28.465 28.738 -0.253 0.000 0.900 270 Q HN 0.664 nan 8.270 nan 0.000 0.436 271 Q N -0.693 118.934 119.800 -0.288 0.000 2.398 271 Q HA 0.111 4.452 4.340 0.000 0.000 0.204 271 Q C 0.502 176.270 176.000 -0.386 0.000 0.932 271 Q CA 0.380 56.011 55.803 -0.287 0.000 0.916 271 Q CB 0.722 29.276 28.738 -0.307 0.000 1.024 271 Q HN 0.471 nan 8.270 nan 0.000 0.504 272 G N 1.965 110.383 108.800 -0.637 0.000 2.314 272 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 272 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 272 G C -0.143 174.038 174.900 -1.199 0.000 1.059 272 G CA 0.438 44.952 45.100 -0.978 0.000 0.982 272 G HN 0.415 nan 8.290 nan 0.000 0.505 273 S N -1.955 112.719 115.700 -1.711 0.000 2.587 273 S HA 0.657 5.127 4.470 0.000 0.000 0.269 273 S C -0.610 173.299 174.600 -1.152 0.000 1.154 273 S CA -1.184 56.324 58.200 -1.154 0.000 0.824 273 S CB 1.011 63.908 63.200 -0.505 0.000 1.118 273 S HN 0.733 nan 8.310 nan 0.000 0.462 274 W N 1.074 122.184 121.300 -0.316 0.000 2.266 274 W HA 0.565 5.225 4.660 0.000 0.000 0.317 274 W C 0.497 176.808 176.519 -0.346 0.000 1.310 274 W CA 0.184 57.416 57.345 -0.189 0.000 1.207 274 W CB 0.706 30.184 29.460 0.030 0.000 1.199 274 W HN 0.650 nan 8.180 nan 0.000 0.544 275 Q N 2.905 122.510 119.800 -0.325 0.000 2.333 275 Q HA 0.188 4.528 4.340 0.000 0.000 0.265 275 Q C -0.481 175.369 176.000 -0.250 0.000 0.989 275 Q CA -0.368 55.160 55.803 -0.458 0.000 0.842 275 Q CB 1.015 29.157 28.738 -0.994 0.000 1.262 275 Q HN 0.343 nan 8.270 nan 0.000 0.451 276 E N 2.693 122.839 120.200 -0.090 0.000 2.223 276 E HA 0.125 4.475 4.350 0.000 0.000 0.282 276 E C -0.766 175.854 176.600 0.033 0.000 1.046 276 E CA -0.100 56.295 56.400 -0.008 0.000 0.857 276 E CB 1.162 30.858 29.700 -0.007 0.000 1.055 276 E HN 0.490 nan 8.360 nan 0.000 0.409 277 E N 3.240 123.498 120.200 0.098 0.000 2.224 277 E HA 0.124 4.474 4.350 0.000 0.000 0.265 277 E C -1.019 175.624 176.600 0.071 0.000 0.878 277 E CA -0.522 55.958 56.400 0.133 0.000 0.759 277 E CB 1.370 31.242 29.700 0.287 0.000 1.164 277 E HN 0.343 nan 8.360 nan 0.000 0.414 278 Q N 2.395 122.219 119.800 0.041 0.000 2.314 278 Q HA 0.142 4.482 4.340 0.000 0.000 0.258 278 Q C -0.743 175.253 176.000 -0.006 0.000 0.954 278 Q CA 0.095 55.904 55.803 0.010 0.000 0.890 278 Q CB 1.010 29.760 28.738 0.020 0.000 1.210 278 Q HN 0.365 nan 8.270 nan 0.000 0.410 279 Q N 1.473 121.240 119.800 -0.056 0.000 2.372 279 Q HA 0.474 4.814 4.340 0.000 0.000 0.273 279 Q C -1.186 174.705 176.000 -0.182 0.000 1.078 279 Q CA -0.376 55.374 55.803 -0.087 0.000 0.806 279 Q CB 2.601 31.294 28.738 -0.075 0.000 1.332 279 Q HN 0.550 nan 8.270 nan 0.000 0.435 280 T N 2.034 116.468 114.554 -0.199 0.000 2.861 280 T HA 0.522 4.872 4.350 0.000 0.000 0.287 280 T C -0.575 173.993 174.700 -0.220 0.000 1.003 280 T CA -0.737 61.147 62.100 -0.361 0.000 0.977 280 T CB 1.454 70.111 68.868 -0.352 0.000 0.996 280 T HN 0.214 nan 8.240 nan 0.000 0.448 281 K N 2.560 122.842 120.400 -0.196 0.000 2.221 281 K HA 0.503 4.823 4.320 0.000 0.000 0.258 281 K C -0.386 176.206 176.600 -0.014 0.000 0.944 281 K CA -1.144 55.120 56.287 -0.038 0.000 0.823 281 K CB 1.539 34.085 32.500 0.076 0.000 1.113 281 K HN 0.350 nan 8.250 nan 0.000 0.431 282 Q N 2.335 122.157 119.800 0.036 0.000 2.214 282 Q HA 0.367 4.707 4.340 0.000 0.000 0.251 282 Q C -2.257 173.786 176.000 0.073 0.000 0.936 282 Q CA -2.154 53.674 55.803 0.042 0.000 0.894 282 Q CB 1.019 29.772 28.738 0.026 0.000 1.252 282 Q HN 0.433 nan 8.270 nan 0.000 0.448 283 P HA 0.081 nan 4.420 nan 0.000 0.272 283 P C -0.170 177.056 177.300 -0.125 0.000 1.230 283 P CA -0.179 62.873 63.100 -0.080 0.000 0.788 283 P CB 0.732 32.390 31.700 -0.070 0.000 0.949 284 L N 1.856 122.908 121.223 -0.285 0.000 2.485 284 L HA 0.051 4.391 4.340 0.000 0.000 0.275 284 L C 1.083 177.876 176.870 -0.128 0.000 1.207 284 L CA 0.755 55.465 54.840 -0.217 0.000 0.855 284 L CB -0.243 41.623 42.059 -0.322 0.000 1.114 284 L HN 0.412 nan 8.230 nan 0.000 0.485 285 Q N 1.281 121.041 119.800 -0.066 0.000 2.456 285 Q HA 0.272 4.612 4.340 0.000 0.000 0.284 285 Q C -0.847 175.145 176.000 -0.013 0.000 1.061 285 Q CA -0.826 54.954 55.803 -0.038 0.000 0.799 285 Q CB 2.151 30.875 28.738 -0.024 0.000 1.445 285 Q HN 0.595 nan 8.270 nan 0.000 0.411 286 S N -0.137 115.561 115.700 -0.003 0.000 2.593 286 S HA 0.211 4.681 4.470 0.000 0.000 0.300 286 S C 1.095 175.698 174.600 0.005 0.000 1.267 286 S CA 1.735 59.940 58.200 0.008 0.000 1.065 286 S CB -0.390 62.816 63.200 0.010 0.000 0.807 286 S HN 0.960 nan 8.310 nan 0.000 0.499 287 G N 4.025 112.830 108.800 0.007 0.000 2.213 287 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 287 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 287 G C -0.280 174.622 174.900 0.004 0.000 0.991 287 G CA 0.091 45.194 45.100 0.004 0.000 0.629 287 G HN 0.712 nan 8.290 nan 0.000 0.517 288 D N 0.954 121.356 120.400 0.004 0.000 2.382 288 D HA 0.501 5.141 4.640 0.000 0.000 0.245 288 D C 0.930 177.232 176.300 0.003 0.000 1.120 288 D CA 0.125 54.127 54.000 0.003 0.000 0.890 288 D CB 0.574 41.375 40.800 0.002 0.000 1.201 288 D HN 0.424 nan 8.370 nan 0.000 0.433 289 R N 0.686 121.185 120.500 -0.002 0.000 2.346 289 R HA 0.580 4.920 4.340 0.000 0.000 0.311 289 R C -0.322 175.966 176.300 -0.021 0.000 0.983 289 R CA -0.894 55.199 56.100 -0.011 0.000 0.880 289 R CB 1.451 31.742 30.300 -0.014 0.000 1.100 289 R HN 0.258 nan 8.270 nan 0.000 0.453 290 V N -0.080 119.816 119.914 -0.030 0.000 3.040 290 V HA 0.631 4.752 4.120 0.000 0.000 0.312 290 V C -0.282 175.749 176.094 -0.105 0.000 1.115 290 V CA -1.132 61.141 62.300 -0.046 0.000 0.998 290 V CB 2.052 33.871 31.823 -0.006 0.000 1.042 290 V HN 0.619 nan 8.190 nan 0.000 0.433 291 I N 2.297 122.767 120.570 -0.168 0.000 2.359 291 I HA 0.739 4.909 4.170 0.000 0.000 0.294 291 I C 0.456 176.473 176.117 -0.165 0.000 0.987 291 I CA -0.532 60.591 61.300 -0.296 0.000 1.225 291 I CB 1.714 39.373 38.000 -0.570 0.000 1.366 291 I HN 0.977 nan 8.210 nan 0.000 0.466 292 A N 7.025 129.788 122.820 -0.095 0.000 2.304 292 A HA 0.729 5.049 4.320 0.000 0.000 0.323 292 A C -1.076 176.513 177.584 0.008 0.000 1.195 292 A CA -0.461 51.593 52.037 0.028 0.000 0.826 292 A CB 1.231 20.344 19.000 0.189 0.000 1.184 292 A HN 0.584 nan 8.150 nan 0.000 0.496 293 L N 3.673 124.917 121.223 0.036 0.000 2.342 293 L HA 0.632 4.972 4.340 0.000 0.000 0.276 293 L C -1.192 175.750 176.870 0.119 0.000 0.997 293 L CA -0.258 54.611 54.840 0.047 0.000 0.838 293 L CB 1.626 43.699 42.059 0.022 0.000 1.224 293 L HN 0.341 nan 8.230 nan 0.000 0.416 294 V N 5.185 125.176 119.914 0.129 0.000 2.333 294 V HA 0.451 4.571 4.120 0.000 0.000 0.274 294 V C -0.217 175.970 176.094 0.155 0.000 1.028 294 V CA -0.445 61.945 62.300 0.149 0.000 0.851 294 V CB 1.026 32.910 31.823 0.102 0.000 1.000 294 V HN 0.863 nan 8.190 nan 0.000 0.456 295 N N 4.195 123.017 118.700 0.204 0.000 2.372 295 N HA 0.260 5.001 4.740 0.000 0.000 0.285 295 N C -0.486 175.138 175.510 0.189 0.000 1.008 295 N CA -0.477 52.700 53.050 0.211 0.000 0.880 295 N CB 1.277 39.888 38.487 0.207 0.000 1.239 295 N HN 0.563 nan 8.380 nan 0.000 0.484 296 N N 3.728 122.498 118.700 0.117 0.000 2.470 296 N HA 0.112 4.852 4.740 0.000 0.000 0.268 296 N C 0.562 176.131 175.510 0.099 0.000 1.136 296 N CA 0.050 53.162 53.050 0.103 0.000 0.961 296 N CB 0.610 39.109 38.487 0.020 0.000 1.067 296 N HN 0.655 nan 8.380 nan 0.000 0.468 297 L N 2.474 123.766 121.223 0.115 0.000 2.552 297 L HA 0.177 4.517 4.340 0.000 0.000 0.227 297 L C 1.543 178.456 176.870 0.072 0.000 1.146 297 L CA 0.648 55.538 54.840 0.084 0.000 0.858 297 L CB -0.094 42.001 42.059 0.059 0.000 0.969 297 L HN 0.854 nan 8.230 nan 0.000 0.451 298 G N -1.324 107.511 108.800 0.060 0.000 4.205 298 G HA2 -0.044 3.916 3.960 0.000 0.000 0.200 298 G HA3 -0.044 3.916 3.960 0.000 0.000 0.200 298 G C 0.540 175.456 174.900 0.026 0.000 1.190 298 G CA 0.166 45.289 45.100 0.039 0.000 0.861 298 G HN 0.134 nan 8.290 nan 0.000 0.326 299 A N 0.928 123.768 122.820 0.034 0.000 2.606 299 A HA 0.659 4.979 4.320 0.000 0.000 0.290 299 A C 0.469 178.070 177.584 0.029 0.000 1.174 299 A CA 0.758 52.808 52.037 0.023 0.000 0.958 299 A CB 0.148 19.159 19.000 0.018 0.000 1.194 299 A HN 0.342 nan 8.150 nan 0.000 0.526 300 T N 3.260 117.840 114.554 0.044 0.000 2.817 300 T HA 0.425 4.776 4.350 0.000 0.000 0.293 300 T C -2.678 172.031 174.700 0.014 0.000 0.964 300 T CA -0.776 61.352 62.100 0.047 0.000 1.085 300 T CB 0.991 69.916 68.868 0.096 0.000 0.921 300 T HN 0.122 nan 8.240 nan 0.000 0.502 301 P HA 0.065 nan 4.420 nan 0.000 0.265 301 P C 0.891 178.187 177.300 -0.007 0.000 1.193 301 P CA -0.422 62.683 63.100 0.008 0.000 0.765 301 P CB 0.480 32.192 31.700 0.019 0.000 0.823 302 L N 3.956 125.177 121.223 -0.004 0.000 2.079 302 L HA -0.242 4.099 4.340 0.000 0.000 0.210 302 L C 2.059 178.953 176.870 0.039 0.000 1.081 302 L CA 2.425 57.249 54.840 -0.027 0.000 0.752 302 L CB -1.286 40.779 42.059 0.010 0.000 0.896 302 L HN 0.415 nan 8.230 nan 0.000 0.433 303 S N -1.223 114.540 115.700 0.106 0.000 2.374 303 S HA -0.267 4.203 4.470 0.000 0.000 0.227 303 S C 1.823 176.488 174.600 0.108 0.000 1.037 303 S CA 1.515 59.810 58.200 0.158 0.000 1.024 303 S CB -0.805 62.451 63.200 0.094 0.000 0.861 303 S HN 0.662 nan 8.310 nan 0.000 0.456 304 E N 1.244 121.462 120.200 0.030 0.000 2.106 304 E HA 0.017 4.367 4.350 0.000 0.000 0.192 304 E C 2.093 178.624 176.600 -0.115 0.000 0.984 304 E CA 1.092 57.478 56.400 -0.023 0.000 0.806 304 E CB -0.352 29.331 29.700 -0.029 0.000 0.750 304 E HN 0.510 nan 8.360 nan 0.000 0.458 305 L N -0.166 120.959 121.223 -0.163 0.000 2.083 305 L HA -0.190 4.151 4.340 0.000 0.000 0.209 305 L C 2.152 178.914 176.870 -0.180 0.000 1.083 305 L CA 1.190 55.873 54.840 -0.261 0.000 0.752 305 L CB -0.487 41.401 42.059 -0.284 0.000 0.899 305 L HN 0.226 nan 8.230 nan 0.000 0.433 306 Y N 0.139 120.431 120.300 -0.013 0.000 2.224 306 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 306 Y C 2.633 178.563 175.900 0.050 0.000 1.146 306 Y CA 0.937 59.061 58.100 0.040 0.000 1.182 306 Y CB -0.576 37.900 38.460 0.028 0.000 0.983 306 Y HN 0.161 nan 8.280 nan 0.000 0.524 307 G N -0.424 108.462 108.800 0.144 0.000 2.418 307 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 307 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 307 G C 1.746 176.662 174.900 0.026 0.000 1.158 307 G CA 1.333 46.476 45.100 0.072 0.000 0.771 307 G HN 0.255 nan 8.290 nan 0.000 0.545 308 V N -0.138 119.745 119.914 -0.051 0.000 2.287 308 V HA -0.249 3.871 4.120 0.000 0.000 0.248 308 V C 2.313 178.417 176.094 0.016 0.000 1.053 308 V CA 1.979 64.227 62.300 -0.088 0.000 1.027 308 V CB -0.712 30.909 31.823 -0.336 0.000 0.646 308 V HN 0.478 nan 8.190 nan 0.000 0.447 309 Y N 1.533 121.806 120.300 -0.044 0.000 2.224 309 Y HA -0.258 4.292 4.550 0.000 0.000 0.289 309 Y C 2.480 178.387 175.900 0.010 0.000 1.146 309 Y CA 2.031 60.132 58.100 0.001 0.000 1.182 309 Y CB -0.470 38.015 38.460 0.041 0.000 0.983 309 Y HN 0.392 nan 8.280 nan 0.000 0.524 310 N N 0.141 118.865 118.700 0.041 0.000 2.069 310 N HA -0.232 4.508 4.740 0.000 0.000 0.191 310 N C 1.975 177.400 175.510 -0.142 0.000 1.031 310 N CA 1.593 54.611 53.050 -0.053 0.000 0.852 310 N CB -0.271 38.230 38.487 0.022 0.000 1.018 310 N HN 0.174 nan 8.380 nan 0.000 0.423 311 R N 0.112 120.549 120.500 -0.106 0.000 2.075 311 R HA 0.042 4.382 4.340 0.000 0.000 0.232 311 R C 2.021 178.192 176.300 -0.214 0.000 1.126 311 R CA 0.816 56.840 56.100 -0.126 0.000 0.963 311 R CB -1.048 29.213 30.300 -0.064 0.000 0.858 311 R HN 0.371 nan 8.270 nan 0.000 0.435 312 L N 0.680 121.771 121.223 -0.219 0.000 2.042 312 L HA -0.174 4.166 4.340 0.000 0.000 0.210 312 L C 2.092 178.724 176.870 -0.397 0.000 1.076 312 L CA 2.683 57.354 54.840 -0.283 0.000 0.749 312 L CB -1.162 40.803 42.059 -0.156 0.000 0.893 312 L HN 0.538 nan 8.230 nan 0.000 0.432 313 T N -4.996 109.273 114.554 -0.476 0.000 2.746 313 T HA -0.192 4.158 4.350 0.000 0.000 0.267 313 T C 1.806 176.336 174.700 -0.284 0.000 1.039 313 T CA 1.836 63.693 62.100 -0.405 0.000 1.142 313 T CB -1.218 67.397 68.868 -0.422 0.000 0.866 313 T HN 0.393 nan 8.240 nan 0.000 0.444 314 T N 1.970 116.367 114.554 -0.262 0.000 2.652 314 T HA -0.086 4.264 4.350 0.000 0.000 0.267 314 T C 2.254 176.790 174.700 -0.274 0.000 1.039 314 T CA 1.235 63.207 62.100 -0.214 0.000 1.153 314 T CB -0.241 68.524 68.868 -0.171 0.000 0.863 314 T HN 0.272 nan 8.240 nan 0.000 0.428 315 R N 0.691 120.933 120.500 -0.431 0.000 2.091 315 R HA -0.000 4.340 4.340 0.000 0.000 0.238 315 R C 2.755 178.658 176.300 -0.662 0.000 1.136 315 R CA 0.845 56.525 56.100 -0.699 0.000 0.959 315 R CB -1.655 27.879 30.300 -1.276 0.000 0.856 315 R HN 0.429 nan 8.270 nan 0.000 0.437 316 C N 0.647 119.632 119.300 -0.525 0.000 2.432 316 C HA -0.123 4.337 4.460 0.000 0.000 0.277 316 C C 2.840 177.790 174.990 -0.067 0.000 1.249 316 C CA 0.883 59.821 59.018 -0.134 0.000 1.725 316 C CB -0.859 26.836 27.740 -0.075 0.000 2.028 316 C HN 0.554 nan 8.230 nan 0.000 0.477 317 Q N 0.257 119.989 119.800 -0.113 0.000 2.096 317 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 317 Q C 2.191 178.162 176.000 -0.049 0.000 0.982 317 Q CA 1.783 57.544 55.803 -0.070 0.000 0.850 317 Q CB -0.151 28.538 28.738 -0.082 0.000 0.901 317 Q HN 0.697 nan 8.270 nan 0.000 0.422 318 Q N -0.879 118.878 119.800 -0.072 0.000 2.167 318 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 318 Q C 1.580 177.587 176.000 0.011 0.000 0.970 318 Q CA 1.149 56.929 55.803 -0.038 0.000 0.855 318 Q CB 0.032 28.736 28.738 -0.056 0.000 0.911 318 Q HN 0.431 nan 8.270 nan 0.000 0.438 319 A N -0.211 122.640 122.820 0.052 0.000 2.275 319 A HA 0.365 4.685 4.320 0.000 0.000 0.212 319 A C 1.359 178.986 177.584 0.071 0.000 1.201 319 A CA 0.596 52.700 52.037 0.111 0.000 0.843 319 A CB -0.097 19.072 19.000 0.281 0.000 0.873 319 A HN 0.413 nan 8.150 nan 0.000 0.492 320 G N -0.904 107.920 108.800 0.040 0.000 2.136 320 G HA2 -0.197 3.764 3.960 0.000 0.000 0.242 320 G HA3 -0.197 3.764 3.960 0.000 0.000 0.242 320 G C -0.031 174.885 174.900 0.028 0.000 0.989 320 G CA 0.298 45.412 45.100 0.024 0.000 0.682 320 G HN 0.439 nan 8.290 nan 0.000 0.522 321 L N 1.068 122.318 121.223 0.045 0.000 2.289 321 L HA 0.523 4.863 4.340 0.000 0.000 0.285 321 L C 0.269 177.149 176.870 0.018 0.000 1.049 321 L CA -0.476 54.390 54.840 0.043 0.000 0.804 321 L CB 1.663 43.779 42.059 0.094 0.000 1.195 321 L HN 0.074 nan 8.230 nan 0.000 0.428 322 T N 4.345 118.903 114.554 0.007 0.000 2.743 322 T HA 0.457 4.808 4.350 0.000 0.000 0.292 322 T C 0.230 174.926 174.700 -0.006 0.000 0.972 322 T CA -0.309 61.788 62.100 -0.004 0.000 0.967 322 T CB 0.549 69.413 68.868 -0.006 0.000 0.926 322 T HN 0.282 nan 8.240 nan 0.000 0.459 323 I N 3.821 124.387 120.570 -0.006 0.000 2.363 323 I HA 0.120 4.290 4.170 0.000 0.000 0.292 323 I C 1.404 177.517 176.117 -0.006 0.000 1.075 323 I CA -0.213 61.089 61.300 0.002 0.000 1.333 323 I CB 0.816 38.837 38.000 0.036 0.000 1.415 323 I HN 0.648 nan 8.210 nan 0.000 0.502 324 E N 5.843 126.017 120.200 -0.044 0.000 2.216 324 E HA 0.145 4.496 4.350 0.000 0.000 0.192 324 E C 0.367 176.917 176.600 -0.084 0.000 0.973 324 E CA 0.627 56.994 56.400 -0.055 0.000 0.851 324 E CB 0.518 30.177 29.700 -0.069 0.000 0.804 324 E HN 0.524 nan 8.360 nan 0.000 0.477 325 R N 0.716 121.121 120.500 -0.158 0.000 2.739 325 R HA 0.389 4.729 4.340 0.000 0.000 0.271 325 R C -0.667 175.508 176.300 -0.208 0.000 1.010 325 R CA -0.706 55.268 56.100 -0.210 0.000 0.897 325 R CB 1.428 31.446 30.300 -0.470 0.000 1.236 325 R HN 0.136 nan 8.270 nan 0.000 0.466 326 N N -0.435 118.174 118.700 -0.152 0.000 2.525 326 N HA 0.593 5.333 4.740 0.000 0.000 0.270 326 N C -1.652 173.803 175.510 -0.091 0.000 1.321 326 N CA -0.855 52.112 53.050 -0.139 0.000 0.797 326 N CB 1.369 39.740 38.487 -0.193 0.000 1.529 326 N HN 0.281 nan 8.380 nan 0.000 0.491 327 L N 0.625 121.803 121.223 -0.075 0.000 2.410 327 L HA 0.650 4.990 4.340 0.000 0.000 0.270 327 L C -1.509 175.366 176.870 0.007 0.000 0.983 327 L CA -0.706 54.123 54.840 -0.018 0.000 0.822 327 L CB 1.551 43.553 42.059 -0.096 0.000 1.285 327 L HN 0.785 nan 8.230 nan 0.000 0.409 328 I N 3.716 124.332 120.570 0.078 0.000 2.500 328 I HA 0.792 4.962 4.170 0.000 0.000 0.286 328 I C 0.216 176.407 176.117 0.122 0.000 1.063 328 I CA -0.200 61.097 61.300 -0.004 0.000 1.062 328 I CB 1.777 39.575 38.000 -0.337 0.000 1.223 328 I HN 0.694 nan 8.210 nan 0.000 0.435 329 G N 4.137 113.021 108.800 0.140 0.000 2.344 329 G HA2 0.486 4.446 3.960 0.000 0.000 0.282 329 G HA3 0.486 4.446 3.960 0.000 0.000 0.282 329 G C -1.869 172.890 174.900 -0.234 0.000 1.281 329 G CA -0.185 44.853 45.100 -0.104 0.000 0.877 329 G HN 0.684 nan 8.290 nan 0.000 0.494 330 A N -0.321 122.224 122.820 -0.458 0.000 2.366 330 A HA 0.729 5.050 4.320 0.000 0.000 0.322 330 A C -0.147 177.150 177.584 -0.478 0.000 1.397 330 A CA -0.285 51.570 52.037 -0.303 0.000 0.984 330 A CB -0.238 18.654 19.000 -0.180 0.000 1.149 330 A HN 0.772 nan 8.150 nan 0.000 0.540 331 Y N 0.815 121.188 120.300 0.120 0.000 2.526 331 Y HA 0.226 4.776 4.550 0.000 0.000 0.265 331 Y C 0.919 176.939 175.900 0.201 0.000 1.092 331 Y CA -0.076 58.149 58.100 0.208 0.000 1.277 331 Y CB 1.157 39.751 38.460 0.224 0.000 1.228 331 Y HN 0.640 nan 8.280 nan 0.000 0.507 332 C N 2.455 121.893 119.300 0.230 0.000 3.078 332 C HA 0.545 5.005 4.460 0.000 0.000 0.320 332 C C 0.194 175.251 174.990 0.112 0.000 1.039 332 C CA -0.391 58.714 59.018 0.144 0.000 1.386 332 C CB -1.262 26.531 27.740 0.088 0.000 1.836 332 C HN 0.451 nan 8.230 nan 0.000 0.514 333 T N 1.075 115.712 114.554 0.138 0.000 2.893 333 T HA 0.706 5.056 4.350 0.000 0.000 0.279 333 T C 0.087 174.928 174.700 0.236 0.000 0.991 333 T CA -0.518 61.663 62.100 0.136 0.000 0.950 333 T CB 1.643 70.562 68.868 0.086 0.000 1.223 333 T HN 0.826 nan 8.240 nan 0.000 0.585 334 S N 0.472 116.291 115.700 0.199 0.000 2.293 334 S HA 0.488 4.958 4.470 0.000 0.000 0.154 334 S C 0.359 175.099 174.600 0.234 0.000 1.602 334 S CA -0.682 57.695 58.200 0.295 0.000 1.260 334 S CB -1.567 61.739 63.200 0.178 0.000 1.270 334 S HN 0.854 nan 8.310 nan 0.000 0.416 335 L N 1.452 122.758 121.223 0.137 0.000 5.704 335 L HA -0.306 4.035 4.340 0.000 0.000 0.053 335 L C 0.879 177.767 176.870 0.029 0.000 2.571 335 L CA 1.837 56.684 54.840 0.012 0.000 1.641 335 L CB -0.715 41.309 42.059 -0.059 0.000 2.792 335 L HN 0.691 nan 8.230 nan 0.000 0.961 336 D N -0.034 120.380 120.400 0.023 0.000 2.525 336 D HA 0.186 4.826 4.640 0.000 0.000 0.229 336 D C 0.452 176.773 176.300 0.035 0.000 1.202 336 D CA -0.150 53.862 54.000 0.020 0.000 0.828 336 D CB 0.025 40.827 40.800 0.003 0.000 1.008 336 D HN 0.472 nan 8.370 nan 0.000 0.493 337 M N 0.885 120.520 119.600 0.059 0.000 2.250 337 M HA 0.064 4.544 4.480 0.000 0.000 0.337 337 M C -0.692 175.634 176.300 0.043 0.000 1.161 337 M CA 0.585 55.918 55.300 0.055 0.000 1.088 337 M CB 0.585 33.227 32.600 0.070 0.000 1.639 337 M HN -0.189 nan 8.290 nan 0.000 0.447 338 T N 4.823 119.395 114.554 0.029 0.000 2.727 338 T HA 0.684 5.034 4.350 0.000 0.000 0.298 338 T C 0.071 174.791 174.700 0.034 0.000 0.942 338 T CA 0.091 62.209 62.100 0.030 0.000 0.997 338 T CB 0.644 69.515 68.868 0.005 0.000 0.917 338 T HN 0.947 nan 8.240 nan 0.000 0.487 339 G N 2.550 111.399 108.800 0.083 0.000 2.317 339 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 339 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 339 G C -1.996 173.022 174.900 0.198 0.000 1.287 339 G CA -0.848 44.297 45.100 0.076 0.000 0.850 339 G HN 0.731 nan 8.290 nan 0.000 0.515 340 F N -1.201 118.762 119.950 0.022 0.000 2.741 340 F HA 0.874 5.401 4.527 0.000 0.000 0.311 340 F C -0.312 175.502 175.800 0.023 0.000 1.149 340 F CA -0.651 57.366 58.000 0.029 0.000 0.930 340 F CB 1.392 40.417 39.000 0.041 0.000 1.312 340 F HN 1.170 nan 8.300 nan 0.000 0.450 341 S N 0.908 116.735 115.700 0.213 0.000 2.634 341 S HA 0.881 5.352 4.470 0.000 0.000 0.296 341 S C -1.315 173.426 174.600 0.236 0.000 1.104 341 S CA -0.778 57.478 58.200 0.093 0.000 0.920 341 S CB 2.057 65.272 63.200 0.025 0.000 1.111 341 S HN 0.783 nan 8.310 nan 0.000 0.493 342 I N 1.291 121.957 120.570 0.159 0.000 2.465 342 I HA 0.448 4.618 4.170 0.000 0.000 0.291 342 I C -0.635 175.546 176.117 0.107 0.000 1.014 342 I CA -0.317 61.091 61.300 0.180 0.000 1.093 342 I CB 2.434 40.567 38.000 0.220 0.000 1.267 342 I HN 0.661 nan 8.210 nan 0.000 0.431 343 T N 7.040 121.654 114.554 0.100 0.000 2.824 343 T HA 0.624 4.975 4.350 0.000 0.000 0.282 343 T C -0.539 174.200 174.700 0.067 0.000 0.993 343 T CA -0.489 61.651 62.100 0.065 0.000 0.967 343 T CB 1.288 70.178 68.868 0.037 0.000 0.960 343 T HN 0.258 nan 8.240 nan 0.000 0.441 344 L N 3.866 125.135 121.223 0.076 0.000 2.356 344 L HA 0.655 4.995 4.340 0.000 0.000 0.277 344 L C -1.119 175.798 176.870 0.078 0.000 0.996 344 L CA -1.123 53.759 54.840 0.070 0.000 0.822 344 L CB 1.765 43.872 42.059 0.080 0.000 1.256 344 L HN 0.367 nan 8.230 nan 0.000 0.413 345 L N 4.333 125.562 121.223 0.011 0.000 2.349 345 L HA 0.440 4.780 4.340 0.000 0.000 0.278 345 L C -0.137 176.727 176.870 -0.011 0.000 0.996 345 L CA -0.299 54.537 54.840 -0.006 0.000 0.825 345 L CB 1.457 43.476 42.059 -0.066 0.000 1.243 345 L HN 0.481 nan 8.230 nan 0.000 0.412 346 K N 4.568 124.984 120.400 0.027 0.000 2.401 346 K HA 0.556 4.876 4.320 0.000 0.000 0.278 346 K C -0.779 175.815 176.600 -0.011 0.000 1.018 346 K CA -0.179 56.117 56.287 0.014 0.000 0.981 346 K CB 0.663 33.187 32.500 0.040 0.000 0.933 346 K HN 0.645 nan 8.250 nan 0.000 0.477 347 V N -0.007 119.895 119.914 -0.020 0.000 3.181 347 V HA 0.599 4.719 4.120 0.000 0.000 0.308 347 V C -1.363 174.726 176.094 -0.009 0.000 1.214 347 V CA -0.916 61.373 62.300 -0.020 0.000 1.053 347 V CB 1.912 33.708 31.823 -0.046 0.000 1.069 347 V HN 1.006 nan 8.190 nan 0.000 0.441 348 D N -1.120 119.281 120.400 0.001 0.000 2.758 348 D HA 0.447 5.088 4.640 0.000 0.000 0.279 348 D C 0.272 176.581 176.300 0.015 0.000 1.111 348 D CA -0.355 53.649 54.000 0.007 0.000 1.109 348 D CB 0.726 41.532 40.800 0.008 0.000 1.428 348 D HN 0.360 nan 8.370 nan 0.000 0.586 349 D N -0.562 119.848 120.400 0.017 0.000 2.123 349 D HA -0.120 4.520 4.640 0.000 0.000 0.196 349 D C 1.471 177.794 176.300 0.037 0.000 0.992 349 D CA 1.363 55.378 54.000 0.025 0.000 0.833 349 D CB 0.019 40.831 40.800 0.021 0.000 0.954 349 D HN 0.434 nan 8.370 nan 0.000 0.455 350 E N -0.241 119.979 120.200 0.033 0.000 2.077 350 E HA -0.084 4.266 4.350 0.000 0.000 0.193 350 E C 2.140 178.774 176.600 0.057 0.000 0.989 350 E CA 1.127 57.550 56.400 0.039 0.000 0.800 350 E CB -0.445 29.273 29.700 0.029 0.000 0.746 350 E HN 0.164 nan 8.360 nan 0.000 0.452 351 T N 0.674 115.261 114.554 0.054 0.000 2.867 351 T HA -0.028 4.322 4.350 0.000 0.000 0.268 351 T C 1.795 176.570 174.700 0.125 0.000 1.057 351 T CA 0.655 62.801 62.100 0.077 0.000 1.136 351 T CB -0.143 68.754 68.868 0.048 0.000 0.874 351 T HN 0.057 nan 8.240 nan 0.000 0.466 352 L N 0.655 121.937 121.223 0.099 0.000 2.141 352 L HA -0.007 4.333 4.340 0.000 0.000 0.209 352 L C 2.989 179.967 176.870 0.181 0.000 1.094 352 L CA 0.924 55.847 54.840 0.138 0.000 0.763 352 L CB -0.579 41.520 42.059 0.067 0.000 0.908 352 L HN 0.232 nan 8.230 nan 0.000 0.437 353 A N 0.189 123.083 122.820 0.122 0.000 1.902 353 A HA -0.166 4.154 4.320 0.000 0.000 0.217 353 A C 2.224 179.886 177.584 0.130 0.000 1.181 353 A CA 1.376 53.478 52.037 0.109 0.000 0.623 353 A CB -0.634 18.409 19.000 0.072 0.000 0.818 353 A HN 0.363 nan 8.150 nan 0.000 0.443 354 L N -1.799 119.507 121.223 0.138 0.000 2.141 354 L HA -0.183 4.157 4.340 0.000 0.000 0.209 354 L C 2.583 179.570 176.870 0.195 0.000 1.094 354 L CA 1.145 56.064 54.840 0.131 0.000 0.763 354 L CB -0.451 41.676 42.059 0.113 0.000 0.908 354 L HN 0.773 nan 8.230 nan 0.000 0.437 355 W N 1.641 122.993 121.300 0.086 0.000 2.355 355 W HA -0.210 4.450 4.660 0.000 0.000 0.309 355 W C 1.660 178.343 176.519 0.273 0.000 1.206 355 W CA 1.539 58.975 57.345 0.152 0.000 1.284 355 W CB -0.010 29.496 29.460 0.077 0.000 1.145 355 W HN 0.235 nan 8.180 nan 0.000 0.502 356 D N 0.841 121.389 120.400 0.247 0.000 2.312 356 D HA 0.023 4.663 4.640 0.000 0.000 0.211 356 D C 1.000 177.417 176.300 0.195 0.000 0.964 356 D CA 0.809 54.900 54.000 0.151 0.000 0.877 356 D CB -0.471 40.401 40.800 0.121 0.000 0.924 356 D HN -0.039 nan 8.370 nan 0.000 0.515 357 A N 1.653 124.553 122.820 0.134 0.000 2.466 357 A HA 0.261 4.581 4.320 0.000 0.000 0.238 357 A C -2.168 175.407 177.584 -0.015 0.000 1.074 357 A CA -0.822 51.250 52.037 0.057 0.000 0.774 357 A CB -0.219 18.788 19.000 0.011 0.000 1.015 357 A HN -0.065 nan 8.150 nan 0.000 0.498 358 P HA 0.232 nan 4.420 nan 0.000 0.267 358 P C -0.665 176.297 177.300 -0.563 0.000 1.200 358 P CA 0.231 63.158 63.100 -0.288 0.000 0.772 358 P CB 0.646 32.267 31.700 -0.132 0.000 0.855 359 V N 4.164 123.489 119.914 -0.982 0.000 2.851 359 V HA 0.405 4.525 4.120 0.000 0.000 0.307 359 V C -1.512 173.986 176.094 -0.994 0.000 1.129 359 V CA -0.453 61.306 62.300 -0.902 0.000 0.932 359 V CB 1.771 32.961 31.823 -1.054 0.000 1.024 359 V HN 0.538 nan 8.190 nan 0.000 0.426 360 H N 4.848 123.767 119.070 -0.251 0.000 2.761 360 H HA 0.544 5.100 4.556 0.000 0.000 0.263 360 H C -0.235 175.018 175.328 -0.125 0.000 1.292 360 H CA 0.180 56.132 56.048 -0.160 0.000 1.540 360 H CB 1.474 31.175 29.762 -0.102 0.000 1.569 360 H HN 0.875 nan 8.280 nan 0.000 0.510 361 T N -1.173 113.349 114.554 -0.054 0.000 2.865 361 T HA 0.302 4.652 4.350 0.000 0.000 0.294 361 T C -2.135 172.512 174.700 -0.089 0.000 1.119 361 T CA -2.129 59.933 62.100 -0.063 0.000 1.007 361 T CB 2.737 71.583 68.868 -0.036 0.000 1.225 361 T HN -0.078 nan 8.240 nan 0.000 0.515 362 P HA -0.030 nan 4.420 nan 0.000 0.216 362 P C 1.400 178.640 177.300 -0.100 0.000 1.153 362 P CA 1.740 64.679 63.100 -0.268 0.000 0.858 362 P CB -0.145 31.195 31.700 -0.600 0.000 0.789 363 A N -2.180 120.583 122.820 -0.094 0.000 2.095 363 A HA 0.178 4.498 4.320 0.000 0.000 0.212 363 A C 0.875 178.579 177.584 0.200 0.000 1.162 363 A CA 0.583 52.638 52.037 0.030 0.000 0.753 363 A CB -0.268 18.674 19.000 -0.096 0.000 0.840 363 A HN 0.105 nan 8.150 nan 0.000 0.468 364 L N 0.073 121.358 121.223 0.104 0.000 2.406 364 L HA 0.455 4.795 4.340 0.000 0.000 0.272 364 L C -1.182 175.557 176.870 -0.218 0.000 0.980 364 L CA -0.579 54.252 54.840 -0.015 0.000 0.831 364 L CB 2.072 44.013 42.059 -0.197 0.000 1.253 364 L HN 0.282 nan 8.230 nan 0.000 0.406 365 N N 3.230 121.854 118.700 -0.127 0.000 2.478 365 N HA 0.638 5.378 4.740 0.000 0.000 0.291 365 N C -1.829 173.712 175.510 0.051 0.000 1.090 365 N CA -0.481 52.484 53.050 -0.141 0.000 0.911 365 N CB 1.488 40.011 38.487 0.061 0.000 1.546 365 N HN 0.473 nan 8.380 nan 0.000 0.500 366 W N 2.231 123.421 121.300 -0.182 0.000 3.248 366 W HA 0.809 5.469 4.660 0.000 0.000 0.311 366 W C -0.496 175.915 176.519 -0.181 0.000 1.258 366 W CA -1.226 56.039 57.345 -0.133 0.000 1.191 366 W CB 0.290 29.671 29.460 -0.132 0.000 1.389 366 W HN 0.482 nan 8.180 nan 0.000 0.561 367 G N 1.130 110.065 108.800 0.226 0.000 2.705 367 G HA2 0.590 4.551 3.960 0.000 0.000 0.299 367 G HA3 0.590 4.551 3.960 0.000 0.000 0.299 367 G C -0.463 174.537 174.900 0.166 0.000 1.315 367 G CA -1.318 43.883 45.100 0.168 0.000 1.045 367 G HN 0.556 nan 8.290 nan 0.000 0.517 368 K N 0.000 120.472 120.400 0.121 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.344 56.287 0.095 0.000 0.838 368 K CB 0.000 32.543 32.500 0.071 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543