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 3pnm_1_A DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGAEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACTXXXX XXXSFTLADN DATA SEQUENCE EMEFGVGIHG EPGIDRRPFS SLDQTVDEMF DTLLVNGSYH RTLRFWDYQQ DATA SEQUENCE GSWQEEQQTK QPLQSGDRVI ALVNNLGATP LSELYGVYNR LTTRCQQAGL DATA SEQUENCE TIERNLIGAY CTSLDMTGFS ITLLKVDDET LALWDAPVHT PALNWGK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.286 176.300 -0.023 0.000 2.045 10 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 11 V N 1.375 121.274 119.914 -0.026 0.000 2.490 11 V HA -0.069 4.081 4.120 0.049 0.000 0.250 11 V C 2.578 178.655 176.094 -0.029 0.000 1.061 11 V CA 1.504 63.788 62.300 -0.028 0.000 1.064 11 V CB -0.895 30.909 31.823 -0.032 0.000 0.670 11 V HN 0.175 nan 8.190 nan 0.000 0.461 12 L N 0.669 121.874 121.223 -0.031 0.000 2.017 12 L HA -0.156 4.213 4.340 0.049 0.000 0.208 12 L C 2.567 179.425 176.870 -0.020 0.000 1.073 12 L CA 2.359 57.182 54.840 -0.028 0.000 0.745 12 L CB -0.650 41.391 42.059 -0.030 0.000 0.894 12 L HN 0.302 nan 8.230 nan 0.000 0.432 13 D N -0.400 119.988 120.400 -0.019 0.000 2.123 13 D HA -0.232 4.437 4.640 0.049 0.000 0.196 13 D C 2.051 178.340 176.300 -0.019 0.000 0.992 13 D CA 1.474 55.463 54.000 -0.018 0.000 0.833 13 D CB -0.090 40.699 40.800 -0.018 0.000 0.954 13 D HN 0.501 nan 8.370 nan 0.000 0.455 14 E N 0.498 120.686 120.200 -0.020 0.000 2.077 14 E HA -0.172 4.207 4.350 0.049 0.000 0.193 14 E C 2.254 178.844 176.600 -0.018 0.000 0.989 14 E CA 0.798 57.186 56.400 -0.020 0.000 0.800 14 E CB -0.024 29.663 29.700 -0.020 0.000 0.746 14 E HN 0.379 nan 8.360 nan 0.000 0.452 15 Q N 0.293 120.083 119.800 -0.017 0.000 2.084 15 Q HA -0.142 4.227 4.340 0.049 0.000 0.202 15 Q C 2.334 178.331 176.000 -0.005 0.000 0.978 15 Q CA 1.028 56.823 55.803 -0.013 0.000 0.844 15 Q CB -0.086 28.643 28.738 -0.015 0.000 0.898 15 Q HN 0.298 nan 8.270 nan 0.000 0.426 16 L N 0.134 121.354 121.223 -0.005 0.000 2.056 16 L HA -0.151 4.218 4.340 0.049 0.000 0.207 16 L C 2.513 179.380 176.870 -0.006 0.000 1.078 16 L CA 0.870 55.711 54.840 0.001 0.000 0.749 16 L CB -0.533 41.526 42.059 -0.000 0.000 0.901 16 L HN 0.217 nan 8.230 nan 0.000 0.433 17 A N 0.259 123.070 122.820 -0.016 0.000 1.902 17 A HA -0.142 4.207 4.320 0.049 0.000 0.217 17 A C 2.397 179.968 177.584 -0.022 0.000 1.181 17 A CA 1.734 53.757 52.037 -0.023 0.000 0.623 17 A CB -1.299 17.684 19.000 -0.027 0.000 0.818 17 A HN 0.444 nan 8.150 nan 0.000 0.443 18 G N -0.016 108.773 108.800 -0.019 0.000 2.446 18 G HA2 -0.223 3.766 3.960 0.049 0.000 0.217 18 G HA3 -0.223 3.766 3.960 0.049 0.000 0.217 18 G C 1.509 176.400 174.900 -0.016 0.000 1.168 18 G CA 1.277 46.364 45.100 -0.023 0.000 0.771 18 G HN 0.517 nan 8.290 nan 0.000 0.551 19 L N 1.358 122.592 121.223 0.018 0.000 2.013 19 L HA -0.027 4.343 4.340 0.049 0.000 0.212 19 L C 3.085 180.005 176.870 0.083 0.000 1.073 19 L CA 2.519 57.409 54.840 0.082 0.000 0.753 19 L CB -0.629 41.474 42.059 0.073 0.000 0.890 19 L HN 0.252 nan 8.230 nan 0.000 0.432 20 A N -1.017 121.819 122.820 0.027 0.000 1.898 20 A HA -0.201 4.148 4.320 0.049 0.000 0.216 20 A C 2.313 179.887 177.584 -0.017 0.000 1.181 20 A CA 1.827 53.870 52.037 0.010 0.000 0.620 20 A CB -0.463 18.523 19.000 -0.022 0.000 0.819 20 A HN 0.501 nan 8.150 nan 0.000 0.442 21 K N -0.199 120.177 120.400 -0.040 0.000 2.097 21 K HA 0.034 4.384 4.320 0.049 0.000 0.205 21 K C 2.116 178.650 176.600 -0.109 0.000 1.050 21 K CA 1.064 57.314 56.287 -0.062 0.000 0.938 21 K CB -0.255 32.210 32.500 -0.058 0.000 0.718 21 K HN 0.419 nan 8.250 nan 0.000 0.442 22 A N 0.726 123.442 122.820 -0.173 0.000 2.066 22 A HA -0.080 4.269 4.320 0.049 0.000 0.218 22 A C 0.290 177.488 177.584 -0.644 0.000 1.157 22 A CA 0.906 52.703 52.037 -0.401 0.000 0.670 22 A CB -0.114 18.597 19.000 -0.481 0.000 0.804 22 A HN 0.248 nan 8.150 nan 0.000 0.453 23 H N -0.912 118.145 119.070 -0.021 0.000 2.569 23 H HA 0.193 4.781 4.556 0.053 0.000 0.247 23 H C -2.153 173.163 175.328 -0.020 0.000 1.346 23 H CA -1.636 54.402 56.048 -0.018 0.000 1.502 23 H CB 0.696 30.449 29.762 -0.015 0.000 1.512 23 H HN 0.254 nan 8.280 nan 0.000 0.502 24 P HA -0.172 nan 4.420 nan 0.000 0.220 24 P C 1.453 178.771 177.300 0.030 0.000 1.144 24 P CA 1.066 64.178 63.100 0.019 0.000 0.800 24 P CB 0.201 31.900 31.700 -0.002 0.000 0.772 25 S N -1.710 114.023 115.700 0.054 0.000 2.603 25 S HA 0.036 4.536 4.470 0.049 0.000 0.229 25 S C 0.811 175.435 174.600 0.039 0.000 0.972 25 S CA -0.002 58.221 58.200 0.038 0.000 0.935 25 S CB -0.902 62.319 63.200 0.035 0.000 0.769 25 S HN 0.058 nan 8.310 nan 0.000 0.536 26 L N 0.821 122.075 121.223 0.051 0.000 2.330 26 L HA 0.565 4.934 4.340 0.049 0.000 0.271 26 L C -0.398 176.479 176.870 0.012 0.000 1.013 26 L CA -0.687 54.179 54.840 0.042 0.000 0.816 26 L CB 2.064 44.155 42.059 0.053 0.000 1.287 26 L HN -0.025 nan 8.230 nan 0.000 0.435 27 T N 2.534 117.088 114.554 -0.000 0.000 2.812 27 T HA 0.424 4.803 4.350 0.049 0.000 0.282 27 T C -0.786 173.827 174.700 -0.145 0.000 0.990 27 T CA -0.364 61.669 62.100 -0.112 0.000 0.960 27 T CB 1.715 70.475 68.868 -0.180 0.000 0.948 27 T HN 0.257 nan 8.240 nan 0.000 0.438 28 L N 5.466 126.569 121.223 -0.200 0.000 2.255 28 L HA 0.400 4.769 4.340 0.049 0.000 0.289 28 L C -0.195 176.476 176.870 -0.331 0.000 1.046 28 L CA -0.123 54.614 54.840 -0.171 0.000 0.816 28 L CB -0.030 41.971 42.059 -0.097 0.000 1.197 28 L HN 0.641 nan 8.230 nan 0.000 0.427 29 H N 3.757 122.621 119.070 -0.343 0.000 2.482 29 H HA 0.436 5.021 4.556 0.048 0.000 0.344 29 H C -0.799 174.334 175.328 -0.325 0.000 1.151 29 H CA -0.548 55.238 56.048 -0.437 0.000 1.300 29 H CB 1.415 30.619 29.762 -0.930 0.000 1.494 29 H HN 0.648 nan 8.280 nan 0.000 0.542 30 Q N 0.241 119.984 119.800 -0.096 0.000 2.387 30 Q HA 0.251 4.620 4.340 0.049 0.000 0.273 30 Q C -0.835 175.161 176.000 -0.006 0.000 1.089 30 Q CA -1.036 54.737 55.803 -0.051 0.000 0.824 30 Q CB 1.898 30.610 28.738 -0.043 0.000 1.367 30 Q HN 0.495 nan 8.270 nan 0.000 0.443 31 D N 1.565 121.974 120.400 0.016 0.000 2.904 31 D HA -0.108 4.561 4.640 0.049 0.000 0.231 31 D C -2.075 174.273 176.300 0.081 0.000 1.185 31 D CA 0.453 54.477 54.000 0.040 0.000 0.783 31 D CB -0.531 40.285 40.800 0.027 0.000 0.961 31 D HN 0.558 nan 8.370 nan 0.000 0.409 32 P HA 0.322 nan 4.420 nan 0.000 0.283 32 P C -0.137 177.235 177.300 0.119 0.000 1.278 32 P CA -0.677 62.499 63.100 0.127 0.000 0.834 32 P CB 1.004 32.798 31.700 0.156 0.000 1.150 33 V N 2.176 122.146 119.914 0.092 0.000 2.488 33 V HA 0.273 4.422 4.120 0.049 0.000 0.277 33 V C -0.068 176.120 176.094 0.156 0.000 1.046 33 V CA 0.515 62.840 62.300 0.042 0.000 0.986 33 V CB -1.165 30.676 31.823 0.029 0.000 0.989 33 V HN 0.699 nan 8.190 nan 0.000 0.475 34 Y N 2.554 122.899 120.300 0.075 0.000 2.750 34 Y HA 0.832 5.410 4.550 0.047 0.000 0.335 34 Y C -1.240 174.740 175.900 0.133 0.000 1.252 34 Y CA -1.513 56.625 58.100 0.062 0.000 1.064 34 Y CB 1.519 39.980 38.460 0.002 0.000 1.321 34 Y HN 0.172 nan 8.280 nan 0.000 0.451 35 V N 1.622 121.712 119.914 0.294 0.000 2.656 35 V HA 0.798 4.947 4.120 0.049 0.000 0.307 35 V C -0.467 175.793 176.094 0.277 0.000 1.051 35 V CA -0.045 62.388 62.300 0.223 0.000 0.893 35 V CB 1.738 33.640 31.823 0.132 0.000 0.999 35 V HN 1.089 nan 8.190 nan 0.000 0.426 36 T N 1.252 115.969 114.554 0.272 0.000 2.901 36 T HA 0.641 5.020 4.350 0.049 0.000 0.293 36 T C -0.320 174.466 174.700 0.142 0.000 1.084 36 T CA -1.094 61.134 62.100 0.214 0.000 1.008 36 T CB 1.486 70.512 68.868 0.264 0.000 1.170 36 T HN 0.512 nan 8.240 nan 0.000 0.509 37 R N 0.432 120.992 120.500 0.100 0.000 2.640 37 R HA 0.361 4.730 4.340 0.049 0.000 0.270 37 R C 1.675 178.020 176.300 0.075 0.000 1.024 37 R CA 0.218 56.359 56.100 0.068 0.000 1.085 37 R CB 0.122 30.452 30.300 0.049 0.000 0.963 37 R HN 0.863 nan 8.270 nan 0.000 0.426 38 A N 2.787 125.636 122.820 0.049 0.000 2.024 38 A HA -0.198 4.152 4.320 0.049 0.000 0.220 38 A C 1.070 178.676 177.584 0.036 0.000 1.164 38 A CA 1.865 53.923 52.037 0.034 0.000 0.643 38 A CB -0.304 18.704 19.000 0.013 0.000 0.806 38 A HN 0.861 nan 8.150 nan 0.000 0.451 39 D N -0.521 119.899 120.400 0.034 0.000 2.340 39 D HA 0.412 5.082 4.640 0.049 0.000 0.217 39 D C 0.556 176.877 176.300 0.035 0.000 1.081 39 D CA 0.360 54.377 54.000 0.028 0.000 0.842 39 D CB -0.644 40.166 40.800 0.016 0.000 0.934 39 D HN 0.364 nan 8.370 nan 0.000 0.511 40 A N 2.040 124.891 122.820 0.052 0.000 2.462 40 A HA 0.426 4.775 4.320 0.049 0.000 0.243 40 A C -2.039 175.574 177.584 0.047 0.000 1.076 40 A CA -0.945 51.122 52.037 0.049 0.000 0.773 40 A CB -0.092 18.950 19.000 0.069 0.000 1.010 40 A HN 0.097 nan 8.150 nan 0.000 0.493 41 P HA 0.245 nan 4.420 nan 0.000 0.276 41 P C -0.773 176.529 177.300 0.004 0.000 1.230 41 P CA -0.079 63.023 63.100 0.004 0.000 0.776 41 P CB 0.939 32.630 31.700 -0.014 0.000 0.888 42 V N 3.360 123.275 119.914 0.002 0.000 2.353 42 V HA 0.360 4.509 4.120 0.049 0.000 0.264 42 V C 1.003 177.094 176.094 -0.005 0.000 1.049 42 V CA -0.672 61.629 62.300 0.002 0.000 0.896 42 V CB 0.257 32.083 31.823 0.005 0.000 1.025 42 V HN 0.721 nan 8.190 nan 0.000 0.475 43 A N 3.900 126.717 122.820 -0.005 0.000 2.407 43 A HA 0.605 4.954 4.320 0.049 0.000 0.248 43 A C 1.444 179.023 177.584 -0.008 0.000 1.082 43 A CA 0.518 52.550 52.037 -0.009 0.000 0.785 43 A CB 0.096 19.090 19.000 -0.009 0.000 1.020 43 A HN 2.069 nan 8.150 nan 0.000 0.489 44 G N 0.608 109.402 108.800 -0.011 0.000 2.157 44 G HA2 -0.166 3.823 3.960 0.049 0.000 0.248 44 G HA3 -0.166 3.823 3.960 0.049 0.000 0.248 44 G C 0.014 174.910 174.900 -0.006 0.000 0.979 44 G CA 0.560 45.655 45.100 -0.008 0.000 0.650 44 G HN 0.808 nan 8.290 nan 0.000 0.529 45 K N 0.193 120.589 120.400 -0.008 0.000 2.426 45 K HA 0.637 4.986 4.320 0.049 0.000 0.251 45 K C 0.193 176.786 176.600 -0.012 0.000 0.941 45 K CA -0.952 55.331 56.287 -0.006 0.000 0.808 45 K CB 2.521 35.019 32.500 -0.003 0.000 1.265 45 K HN 0.160 nan 8.250 nan 0.000 0.432 46 V N 1.728 121.636 119.914 -0.009 0.000 2.617 46 V HA 0.029 4.178 4.120 0.049 0.000 0.304 46 V C 0.602 176.690 176.094 -0.010 0.000 1.040 46 V CA -0.007 62.286 62.300 -0.012 0.000 1.149 46 V CB 0.455 32.277 31.823 -0.002 0.000 0.914 46 V HN 0.852 nan 8.190 nan 0.000 0.487 47 A N 6.171 128.981 122.820 -0.017 0.000 2.309 47 A HA 0.748 5.097 4.320 0.049 0.000 0.298 47 A C -0.772 176.809 177.584 -0.004 0.000 1.165 47 A CA -0.499 51.531 52.037 -0.013 0.000 0.821 47 A CB 0.567 19.552 19.000 -0.025 0.000 1.102 47 A HN 0.665 nan 8.150 nan 0.000 0.500 48 L N 1.979 123.205 121.223 0.005 0.000 2.307 48 L HA 0.629 4.998 4.340 0.049 0.000 0.284 48 L C -0.434 176.449 176.870 0.021 0.000 1.023 48 L CA -0.006 54.843 54.840 0.014 0.000 0.810 48 L CB 1.479 43.548 42.059 0.017 0.000 1.231 48 L HN 0.708 nan 8.230 nan 0.000 0.423 49 L N 2.535 123.774 121.223 0.026 0.000 2.410 49 L HA 0.760 5.129 4.340 0.049 0.000 0.270 49 L C -0.581 176.308 176.870 0.031 0.000 0.983 49 L CA 0.172 55.035 54.840 0.039 0.000 0.822 49 L CB 1.954 44.040 42.059 0.044 0.000 1.285 49 L HN 0.674 nan 8.230 nan 0.000 0.409 50 S N 2.196 117.892 115.700 -0.007 0.000 2.806 50 S HA 1.035 5.534 4.470 0.049 0.000 0.306 50 S C -0.642 173.856 174.600 -0.169 0.000 1.167 50 S CA 0.032 58.137 58.200 -0.159 0.000 0.847 50 S CB 2.035 65.047 63.200 -0.312 0.000 1.216 50 S HN 1.065 nan 8.310 nan 0.000 0.532 51 G N -1.062 107.516 108.800 -0.371 0.000 2.356 51 G HA2 0.586 4.575 3.960 0.049 0.000 0.294 51 G HA3 0.586 4.575 3.960 0.049 0.000 0.294 51 G C -0.438 174.535 174.900 0.122 0.000 1.423 51 G CA 0.201 45.255 45.100 -0.077 0.000 0.806 51 G HN 1.544 nan 8.290 nan 0.000 0.527 52 G N -1.827 107.124 108.800 0.251 0.000 2.323 52 G HA2 0.662 4.651 3.960 0.049 0.000 0.291 52 G HA3 0.662 4.651 3.960 0.049 0.000 0.291 52 G C 0.234 175.255 174.900 0.203 0.000 1.278 52 G CA 0.357 45.626 45.100 0.282 0.000 0.860 52 G HN 1.840 nan 8.290 nan 0.000 0.504 53 G N -0.150 108.739 108.800 0.148 0.000 2.559 53 G HA2 0.453 4.442 3.960 0.049 0.000 0.235 53 G HA3 0.453 4.442 3.960 0.049 0.000 0.235 53 G C 0.577 175.551 174.900 0.124 0.000 1.266 53 G CA 0.930 46.084 45.100 0.090 0.000 0.847 53 G HN 0.957 nan 8.290 nan 0.000 0.583 54 S N -0.803 114.922 115.700 0.041 0.000 2.600 54 S HA 0.504 5.003 4.470 0.049 0.000 0.265 54 S C 1.375 175.969 174.600 -0.010 0.000 1.325 54 S CA 0.856 59.066 58.200 0.016 0.000 1.002 54 S CB 1.089 64.265 63.200 -0.040 0.000 0.921 54 S HN 1.975 nan 8.310 nan 0.000 0.554 55 G N -0.174 108.624 108.800 -0.002 0.000 2.159 55 G HA2 -0.121 3.868 3.960 0.049 0.000 0.227 55 G HA3 -0.121 3.868 3.960 0.049 0.000 0.227 55 G C 0.383 175.371 174.900 0.147 0.000 0.986 55 G CA 0.217 45.320 45.100 0.006 0.000 0.651 55 G HN 1.043 nan 8.290 nan 0.000 0.523 56 A N -0.341 122.564 122.820 0.141 0.000 2.430 56 A HA 0.638 4.987 4.320 0.049 0.000 0.243 56 A C 0.754 178.375 177.584 0.062 0.000 1.254 56 A CA 0.692 52.805 52.037 0.126 0.000 0.914 56 A CB 0.127 19.205 19.000 0.131 0.000 0.998 56 A HN 0.460 nan 8.150 nan 0.000 0.515 57 E N 1.062 121.282 120.200 0.033 0.000 2.829 57 E HA -0.016 4.363 4.350 0.049 0.000 0.264 57 E C -1.737 174.839 176.600 -0.040 0.000 0.922 57 E CA -0.219 56.170 56.400 -0.018 0.000 0.960 57 E CB 0.455 30.142 29.700 -0.022 0.000 0.918 57 E HN 0.254 nan 8.360 nan 0.000 0.497 58 P HA -0.042 nan 4.420 nan 0.000 0.249 58 P C 0.044 177.157 177.300 -0.312 0.000 1.229 58 P CA 0.397 63.345 63.100 -0.253 0.000 0.788 58 P CB 0.310 31.762 31.700 -0.414 0.000 1.072 59 M N 1.034 120.584 119.600 -0.082 0.000 2.292 59 M HA 0.043 4.552 4.480 0.049 0.000 0.342 59 M C 0.410 176.695 176.300 -0.026 0.000 1.538 59 M CA 0.468 55.768 55.300 0.001 0.000 1.163 59 M CB 0.126 32.726 32.600 -0.000 0.000 1.823 59 M HN 0.040 nan 8.290 nan 0.000 0.462 60 H N 2.800 121.955 119.070 0.141 0.000 2.827 60 H HA 0.101 4.679 4.556 0.037 0.000 0.269 60 H C 1.572 176.944 175.328 0.073 0.000 1.031 60 H CA 0.184 56.356 56.048 0.207 0.000 1.202 60 H CB 0.444 30.337 29.762 0.219 0.000 1.511 60 H HN 0.804 nan 8.280 nan 0.000 0.517 61 C N 0.803 120.163 119.300 0.100 0.000 2.435 61 C HA -0.039 4.450 4.460 0.049 0.000 0.279 61 C C 2.835 177.759 174.990 -0.111 0.000 1.321 61 C CA 1.216 60.250 59.018 0.026 0.000 1.752 61 C CB -1.258 26.500 27.740 0.030 0.000 1.959 61 C HN 0.650 nan 8.230 nan 0.000 0.500 62 G N -1.535 107.090 108.800 -0.292 0.000 2.625 62 G HA2 -0.136 3.854 3.960 0.049 0.000 0.214 62 G HA3 -0.136 3.854 3.960 0.049 0.000 0.214 62 G C 0.897 175.514 174.900 -0.471 0.000 1.132 62 G CA 0.425 45.256 45.100 -0.448 0.000 0.782 62 G HN 0.716 nan 8.290 nan 0.000 0.538 63 Y N -0.401 119.906 120.300 0.013 0.000 2.584 63 Y HA 0.431 5.024 4.550 0.073 0.000 0.254 63 Y C 0.793 176.692 175.900 -0.002 0.000 1.177 63 Y CA -0.989 57.114 58.100 0.005 0.000 1.216 63 Y CB 0.606 39.094 38.460 0.046 0.000 1.172 63 Y HN -0.014 nan 8.280 nan 0.000 0.529 64 I N 1.415 122.042 120.570 0.094 0.000 2.396 64 I HA 0.448 4.647 4.170 0.049 0.000 0.289 64 I C 0.699 176.831 176.117 0.025 0.000 1.056 64 I CA 0.463 61.802 61.300 0.065 0.000 1.365 64 I CB 0.447 38.479 38.000 0.053 0.000 1.407 64 I HN 0.298 nan 8.210 nan 0.000 0.509 65 G N 4.808 113.624 108.800 0.026 0.000 2.336 65 G HA2 0.015 4.005 3.960 0.049 0.000 0.300 65 G HA3 0.015 4.005 3.960 0.049 0.000 0.300 65 G C -1.429 173.475 174.900 0.006 0.000 1.375 65 G CA -0.880 44.229 45.100 0.014 0.000 0.885 65 G HN 0.497 nan 8.290 nan 0.000 0.599 66 Q N -0.158 119.656 119.800 0.024 0.000 2.286 66 Q HA 0.379 4.748 4.340 0.049 0.000 0.290 66 Q C 1.442 177.413 176.000 -0.048 0.000 1.049 66 Q CA 1.965 57.780 55.803 0.019 0.000 0.923 66 Q CB 0.165 28.951 28.738 0.081 0.000 1.183 66 Q HN 2.373 nan 8.270 nan 0.000 0.383 67 G N 2.732 111.493 108.800 -0.065 0.000 2.157 67 G HA2 -0.285 3.704 3.960 0.049 0.000 0.248 67 G HA3 -0.285 3.704 3.960 0.049 0.000 0.248 67 G C -0.150 174.671 174.900 -0.131 0.000 0.979 67 G CA 0.542 45.567 45.100 -0.124 0.000 0.650 67 G HN 0.629 nan 8.290 nan 0.000 0.529 68 M N -1.481 118.072 119.600 -0.078 0.000 2.262 68 M HA 0.622 5.131 4.480 0.049 0.000 0.503 68 M C -0.325 175.975 176.300 0.000 0.000 2.129 68 M CA -0.647 54.621 55.300 -0.054 0.000 0.869 68 M CB 0.336 32.901 32.600 -0.058 0.000 3.765 68 M HN -0.001 nan 8.290 nan 0.000 0.742 69 L N 1.120 122.370 121.223 0.046 0.000 2.467 69 L HA 0.182 4.551 4.340 0.049 0.000 0.270 69 L C 0.677 177.577 176.870 0.049 0.000 1.205 69 L CA -0.160 54.719 54.840 0.064 0.000 0.828 69 L CB 0.923 43.055 42.059 0.121 0.000 1.101 69 L HN 0.702 nan 8.230 nan 0.000 0.479 70 S N 0.181 115.906 115.700 0.041 0.000 2.483 70 S HA 0.235 4.734 4.470 0.049 0.000 0.221 70 S C 0.481 175.115 174.600 0.057 0.000 1.030 70 S CA 0.382 58.604 58.200 0.038 0.000 0.925 70 S CB 0.703 63.915 63.200 0.019 0.000 0.795 70 S HN 0.882 nan 8.310 nan 0.000 0.511 71 G N -0.057 108.782 108.800 0.064 0.000 2.608 71 G HA2 0.698 4.687 3.960 0.049 0.000 0.291 71 G HA3 0.698 4.687 3.960 0.049 0.000 0.291 71 G C -2.047 172.910 174.900 0.095 0.000 1.425 71 G CA -0.100 45.056 45.100 0.094 0.000 0.787 71 G HN 0.389 nan 8.290 nan 0.000 0.484 72 A N -1.302 121.593 122.820 0.125 0.000 2.572 72 A HA 0.663 5.012 4.320 0.049 0.000 0.295 72 A C -1.039 176.626 177.584 0.135 0.000 1.072 72 A CA -0.484 51.621 52.037 0.113 0.000 0.691 72 A CB 1.262 20.352 19.000 0.150 0.000 1.291 72 A HN 1.404 nan 8.150 nan 0.000 0.404 73 C N 3.081 122.443 119.300 0.104 0.000 2.264 73 C HA 0.664 5.153 4.460 0.049 0.000 0.322 73 C C -2.452 172.605 174.990 0.112 0.000 1.210 73 C CA -1.111 57.970 59.018 0.105 0.000 1.539 73 C CB 0.485 28.241 27.740 0.027 0.000 2.167 73 C HN 0.650 nan 8.230 nan 0.000 0.463 74 P HA 0.392 nan 4.420 nan 0.000 0.278 74 P C 0.146 177.488 177.300 0.070 0.000 1.238 74 P CA 0.574 63.736 63.100 0.103 0.000 0.794 74 P CB 0.999 32.749 31.700 0.084 0.000 0.955 75 G N 1.436 110.273 108.800 0.062 0.000 2.642 75 G HA2 0.347 4.337 3.960 0.049 0.000 0.291 75 G HA3 0.347 4.337 3.960 0.049 0.000 0.291 75 G C -0.282 174.619 174.900 0.002 0.000 1.345 75 G CA -0.456 44.659 45.100 0.025 0.000 1.043 75 G HN 0.360 nan 8.290 nan 0.000 0.528 76 E N -0.520 119.666 120.200 -0.023 0.000 2.451 76 E HA 0.055 4.434 4.350 0.049 0.000 0.256 76 E C 0.710 177.260 176.600 -0.084 0.000 1.294 76 E CA -0.371 55.998 56.400 -0.051 0.000 1.005 76 E CB 0.407 30.073 29.700 -0.056 0.000 0.990 76 E HN 0.133 nan 8.360 nan 0.000 0.505 77 I N 2.168 122.651 120.570 -0.145 0.000 2.752 77 I HA -0.174 4.025 4.170 0.049 0.000 0.286 77 I C 0.787 176.756 176.117 -0.247 0.000 1.180 77 I CA 0.567 61.693 61.300 -0.290 0.000 1.404 77 I CB -1.186 36.576 38.000 -0.396 0.000 1.389 77 I HN 0.453 nan 8.210 nan 0.000 0.549 78 F N 1.713 121.559 119.950 -0.173 0.000 2.742 78 F HA -0.275 4.278 4.527 0.043 0.000 0.470 78 F C 1.350 176.863 175.800 -0.479 0.000 0.557 78 F CA 1.221 58.978 58.000 -0.405 0.000 0.930 78 F CB -2.313 36.425 39.000 -0.436 0.000 1.616 78 F HN 0.575 nan 8.300 nan 0.000 0.271 79 T N -1.392 113.088 114.554 -0.123 0.000 2.882 79 T HA 0.555 4.934 4.350 0.049 0.000 0.287 79 T C 0.410 175.068 174.700 -0.071 0.000 0.992 79 T CA 0.130 62.146 62.100 -0.140 0.000 1.076 79 T CB 2.002 70.806 68.868 -0.106 0.000 0.961 79 T HN 0.463 nan 8.240 nan 0.000 0.490 80 S N 4.348 120.019 115.700 -0.049 0.000 2.566 80 S HA 0.283 4.783 4.470 0.049 0.000 0.280 80 S C -2.101 172.506 174.600 0.011 0.000 1.343 80 S CA -1.042 57.174 58.200 0.028 0.000 1.036 80 S CB -0.243 62.997 63.200 0.067 0.000 0.866 80 S HN 0.786 nan 8.310 nan 0.000 0.526 81 P HA 0.204 nan 4.420 nan 0.000 0.274 81 P C -0.261 176.990 177.300 -0.082 0.000 1.231 81 P CA -0.379 62.703 63.100 -0.029 0.000 0.790 81 P CB 0.294 31.973 31.700 -0.035 0.000 0.951 82 T N -0.864 113.650 114.554 -0.067 0.000 2.868 82 T HA 0.218 4.597 4.350 0.049 0.000 0.292 82 T C -1.515 173.117 174.700 -0.114 0.000 1.028 82 T CA -1.592 60.464 62.100 -0.074 0.000 1.059 82 T CB -0.090 68.752 68.868 -0.044 0.000 0.991 82 T HN 0.289 nan 8.240 nan 0.000 0.531 83 P HA -0.107 nan 4.420 nan 0.000 0.220 83 P C 1.216 178.466 177.300 -0.082 0.000 1.148 83 P CA 1.051 64.072 63.100 -0.131 0.000 0.803 83 P CB 0.001 31.640 31.700 -0.102 0.000 0.782 84 D N 1.334 121.698 120.400 -0.060 0.000 2.123 84 D HA -0.211 4.458 4.640 0.049 0.000 0.196 84 D C 1.593 177.903 176.300 0.017 0.000 0.992 84 D CA 1.411 55.404 54.000 -0.011 0.000 0.833 84 D CB -0.758 40.036 40.800 -0.009 0.000 0.954 84 D HN 0.194 nan 8.370 nan 0.000 0.455 85 K N 0.183 120.571 120.400 -0.019 0.000 2.057 85 K HA -0.013 4.336 4.320 0.049 0.000 0.207 85 K C 2.512 179.002 176.600 -0.182 0.000 1.049 85 K CA 1.076 57.344 56.287 -0.031 0.000 0.931 85 K CB -0.033 32.472 32.500 0.009 0.000 0.714 85 K HN 0.269 nan 8.250 nan 0.000 0.440 86 I N -0.027 120.426 120.570 -0.196 0.000 2.252 86 I HA -0.231 3.969 4.170 0.049 0.000 0.245 86 I C 2.255 178.262 176.117 -0.184 0.000 1.102 86 I CA 1.015 62.157 61.300 -0.264 0.000 1.385 86 I CB -0.311 37.413 38.000 -0.460 0.000 1.064 86 I HN 0.045 nan 8.210 nan 0.000 0.414 87 F N 2.375 122.179 119.950 -0.244 0.000 2.075 87 F HA -0.206 4.349 4.527 0.047 0.000 0.297 87 F C 2.603 178.260 175.800 -0.239 0.000 1.113 87 F CA 1.710 59.590 58.000 -0.200 0.000 1.218 87 F CB -0.142 38.768 39.000 -0.149 0.000 0.984 87 F HN -0.046 nan 8.300 nan 0.000 0.472 88 E N -0.227 119.887 120.200 -0.143 0.000 2.077 88 E HA -0.258 4.121 4.350 0.049 0.000 0.193 88 E C 2.503 178.664 176.600 -0.733 0.000 0.989 88 E CA 1.320 57.526 56.400 -0.325 0.000 0.800 88 E CB -1.414 28.226 29.700 -0.100 0.000 0.746 88 E HN 0.550 nan 8.360 nan 0.000 0.452 89 C N 0.915 119.576 119.300 -1.066 0.000 2.432 89 C HA -0.051 4.438 4.460 0.049 0.000 0.277 89 C C 2.901 177.589 174.990 -0.503 0.000 1.249 89 C CA 1.283 59.637 59.018 -1.107 0.000 1.725 89 C CB -1.014 26.249 27.740 -0.795 0.000 2.028 89 C HN 0.482 nan 8.230 nan 0.000 0.477 90 A N 0.082 122.663 122.820 -0.398 0.000 1.902 90 A HA -0.131 4.218 4.320 0.049 0.000 0.217 90 A C 2.284 179.681 177.584 -0.311 0.000 1.181 90 A CA 1.968 53.833 52.037 -0.287 0.000 0.623 90 A CB -0.597 18.250 19.000 -0.255 0.000 0.818 90 A HN 0.641 nan 8.150 nan 0.000 0.443 91 M N -1.270 118.074 119.600 -0.427 0.000 2.159 91 M HA -0.173 4.337 4.480 0.049 0.000 0.263 91 M C 2.400 178.563 176.300 -0.228 0.000 1.063 91 M CA 1.954 57.036 55.300 -0.365 0.000 1.110 91 M CB -0.711 31.614 32.600 -0.459 0.000 1.374 91 M HN 0.611 nan 8.290 nan 0.000 0.411 92 Q N 0.933 120.597 119.800 -0.227 0.000 2.124 92 Q HA -0.106 4.263 4.340 0.049 0.000 0.202 92 Q C 1.707 177.659 176.000 -0.080 0.000 0.977 92 Q CA 1.782 57.510 55.803 -0.125 0.000 0.850 92 Q CB -0.230 28.436 28.738 -0.120 0.000 0.901 92 Q HN 0.509 nan 8.270 nan 0.000 0.429 93 V N -1.992 117.860 119.914 -0.104 0.000 3.608 93 V HA 0.129 4.278 4.120 0.049 0.000 0.269 93 V C 0.440 176.497 176.094 -0.061 0.000 1.245 93 V CA 0.395 62.661 62.300 -0.057 0.000 1.138 93 V CB -0.408 31.387 31.823 -0.045 0.000 0.841 93 V HN 0.156 nan 8.190 nan 0.000 0.451 94 D N 2.432 122.777 120.400 -0.091 0.000 2.412 94 D HA 0.254 4.923 4.640 0.049 0.000 0.257 94 D C 1.192 177.456 176.300 -0.060 0.000 1.217 94 D CA 0.918 54.867 54.000 -0.085 0.000 0.897 94 D CB 1.056 41.787 40.800 -0.115 0.000 1.132 94 D HN 0.345 nan 8.370 nan 0.000 0.493 95 G N 2.365 111.137 108.800 -0.047 0.000 3.448 95 G HA2 0.382 4.371 3.960 0.049 0.000 0.261 95 G HA3 0.382 4.371 3.960 0.049 0.000 0.261 95 G C 1.103 175.980 174.900 -0.037 0.000 1.173 95 G CA 0.042 45.121 45.100 -0.034 0.000 0.835 95 G HN 0.900 nan 8.290 nan 0.000 0.534 96 G N 0.291 109.061 108.800 -0.050 0.000 2.184 96 G HA2 -0.249 3.740 3.960 0.049 0.000 0.264 96 G HA3 -0.249 3.740 3.960 0.049 0.000 0.264 96 G C 0.874 175.743 174.900 -0.051 0.000 0.975 96 G CA 0.529 45.599 45.100 -0.051 0.000 0.642 96 G HN 0.436 nan 8.290 nan 0.000 0.536 97 E N 0.262 120.432 120.200 -0.050 0.000 2.481 97 E HA 0.427 4.806 4.350 0.049 0.000 0.198 97 E C 1.359 177.915 176.600 -0.074 0.000 1.027 97 E CA 0.977 57.347 56.400 -0.050 0.000 0.900 97 E CB 0.558 30.240 29.700 -0.030 0.000 0.993 97 E HN 1.773 nan 8.360 nan 0.000 0.482 98 G N 0.146 108.894 108.800 -0.086 0.000 2.570 98 G HA2 -0.139 3.851 3.960 0.049 0.000 0.686 98 G HA3 -0.139 3.851 3.960 0.049 0.000 0.686 98 G C -0.882 173.976 174.900 -0.070 0.000 1.257 98 G CA -0.565 44.471 45.100 -0.106 0.000 0.846 98 G HN 0.004 nan 8.290 nan 0.000 0.627 99 V N 0.684 120.559 119.914 -0.063 0.000 2.604 99 V HA 0.751 4.900 4.120 0.049 0.000 0.305 99 V C -0.049 176.047 176.094 0.003 0.000 1.043 99 V CA -0.767 61.511 62.300 -0.036 0.000 0.888 99 V CB 1.622 33.411 31.823 -0.057 0.000 0.995 99 V HN 1.144 nan 8.190 nan 0.000 0.429 100 L N 5.893 127.128 121.223 0.021 0.000 2.305 100 L HA 0.635 5.004 4.340 0.049 0.000 0.284 100 L C -0.874 176.025 176.870 0.048 0.000 1.013 100 L CA 0.041 54.911 54.840 0.050 0.000 0.819 100 L CB 1.260 43.347 42.059 0.046 0.000 1.227 100 L HN 0.557 nan 8.230 nan 0.000 0.417 101 L N 6.626 127.891 121.223 0.070 0.000 2.272 101 L HA 0.493 4.862 4.340 0.049 0.000 0.289 101 L C -0.492 176.345 176.870 -0.055 0.000 1.032 101 L CA -0.324 54.545 54.840 0.049 0.000 0.810 101 L CB 1.304 43.459 42.059 0.161 0.000 1.205 101 L HN 0.548 nan 8.230 nan 0.000 0.422 102 I N 5.084 125.574 120.570 -0.133 0.000 2.312 102 I HA 0.356 4.555 4.170 0.049 0.000 0.290 102 I C -0.385 175.527 176.117 -0.342 0.000 1.008 102 I CA -0.188 61.021 61.300 -0.152 0.000 1.226 102 I CB 1.152 39.118 38.000 -0.058 0.000 1.371 102 I HN 0.453 nan 8.210 nan 0.000 0.468 103 I N 6.887 127.276 120.570 -0.302 0.000 2.418 103 I HA 0.321 4.521 4.170 0.049 0.000 0.287 103 I C -0.146 175.893 176.117 -0.130 0.000 1.008 103 I CA -0.771 60.288 61.300 -0.403 0.000 1.104 103 I CB 1.276 39.035 38.000 -0.402 0.000 1.264 103 I HN 0.433 nan 8.210 nan 0.000 0.438 104 K N 3.357 123.749 120.400 -0.014 0.000 2.295 104 K HA 0.135 4.484 4.320 0.049 0.000 0.270 104 K C 0.089 176.702 176.600 0.021 0.000 1.011 104 K CA -0.520 55.814 56.287 0.079 0.000 0.953 104 K CB 0.543 33.225 32.500 0.303 0.000 0.956 104 K HN 0.371 nan 8.250 nan 0.000 0.477 105 N N 2.763 121.344 118.700 -0.198 0.000 2.739 105 N HA 0.053 4.822 4.740 0.049 0.000 0.266 105 N C -1.788 173.415 175.510 -0.511 0.000 1.168 105 N CA 0.135 53.028 53.050 -0.262 0.000 1.055 105 N CB -0.220 38.123 38.487 -0.240 0.000 1.393 105 N HN 0.343 nan 8.380 nan 0.000 0.514 106 Y N -0.590 119.764 120.300 0.090 0.000 2.425 106 Y HA 0.185 4.740 4.550 0.009 0.000 0.344 106 Y C 1.899 177.861 175.900 0.103 0.000 0.969 106 Y CA -0.905 57.271 58.100 0.127 0.000 1.052 106 Y CB 1.605 40.175 38.460 0.183 0.000 1.215 106 Y HN 0.306 nan 8.280 nan 0.000 0.451 107 T N -1.912 112.782 114.554 0.233 0.000 2.699 107 T HA -0.211 4.169 4.350 0.049 0.000 0.268 107 T C 2.054 176.835 174.700 0.135 0.000 1.036 107 T CA 1.613 63.800 62.100 0.144 0.000 1.147 107 T CB -0.739 68.204 68.868 0.125 0.000 0.862 107 T HN 0.908 nan 8.240 nan 0.000 0.446 108 G N 1.609 110.500 108.800 0.151 0.000 2.446 108 G HA2 -0.202 3.787 3.960 0.049 0.000 0.217 108 G HA3 -0.202 3.787 3.960 0.049 0.000 0.217 108 G C 1.230 176.219 174.900 0.148 0.000 1.168 108 G CA 1.117 46.281 45.100 0.107 0.000 0.771 108 G HN 0.536 nan 8.290 nan 0.000 0.551 109 D N 0.331 120.868 120.400 0.229 0.000 2.097 109 D HA -0.072 4.597 4.640 0.049 0.000 0.197 109 D C 2.538 179.045 176.300 0.345 0.000 0.984 109 D CA 0.384 54.590 54.000 0.343 0.000 0.826 109 D CB -0.062 40.961 40.800 0.371 0.000 0.973 109 D HN 0.148 nan 8.370 nan 0.000 0.460 110 I N 0.398 121.088 120.570 0.200 0.000 2.151 110 I HA -0.211 3.989 4.170 0.049 0.000 0.243 110 I C 2.236 178.405 176.117 0.086 0.000 1.080 110 I CA 0.914 62.280 61.300 0.110 0.000 1.339 110 I CB -0.816 37.202 38.000 0.029 0.000 1.039 110 I HN 0.111 nan 8.210 nan 0.000 0.409 111 L N 1.066 122.332 121.223 0.072 0.000 1.994 111 L HA -0.189 4.180 4.340 0.049 0.000 0.208 111 L C 2.243 179.145 176.870 0.054 0.000 1.071 111 L CA 1.804 56.666 54.840 0.036 0.000 0.745 111 L CB -1.077 41.001 42.059 0.032 0.000 0.892 111 L HN 0.242 nan 8.230 nan 0.000 0.431 112 N N -0.882 117.855 118.700 0.062 0.000 2.084 112 N HA -0.191 4.578 4.740 0.049 0.000 0.190 112 N C 1.864 177.354 175.510 -0.033 0.000 1.030 112 N CA 1.515 54.556 53.050 -0.014 0.000 0.849 112 N CB -0.602 37.841 38.487 -0.073 0.000 1.012 112 N HN 0.255 nan 8.380 nan 0.000 0.423 113 F N 1.683 121.661 119.950 0.046 0.000 2.216 113 F HA -0.061 4.509 4.527 0.073 0.000 0.300 113 F C 2.303 178.175 175.800 0.122 0.000 1.085 113 F CA 0.932 58.975 58.000 0.070 0.000 1.326 113 F CB -0.125 38.921 39.000 0.076 0.000 1.027 113 F HN 0.107 nan 8.300 nan 0.000 0.497 114 E N -0.423 119.937 120.200 0.267 0.000 2.051 114 E HA -0.172 4.207 4.350 0.049 0.000 0.192 114 E C 2.146 178.937 176.600 0.318 0.000 0.991 114 E CA 1.830 58.424 56.400 0.324 0.000 0.799 114 E CB -0.351 29.306 29.700 -0.070 0.000 0.748 114 E HN 0.305 nan 8.360 nan 0.000 0.449 115 T N 1.195 115.837 114.554 0.147 0.000 2.607 115 T HA -0.265 4.114 4.350 0.049 0.000 0.267 115 T C 2.037 176.759 174.700 0.036 0.000 1.049 115 T CA 1.653 63.798 62.100 0.074 0.000 1.162 115 T CB -0.423 68.453 68.868 0.012 0.000 0.863 115 T HN 0.286 nan 8.240 nan 0.000 0.424 116 A N 1.089 123.924 122.820 0.026 0.000 1.940 116 A HA -0.151 4.198 4.320 0.049 0.000 0.219 116 A C 2.579 180.191 177.584 0.047 0.000 1.176 116 A CA 2.231 54.297 52.037 0.048 0.000 0.631 116 A CB -1.317 17.679 19.000 -0.007 0.000 0.814 116 A HN 0.507 nan 8.150 nan 0.000 0.446 117 T N -0.594 113.963 114.554 0.006 0.000 2.674 117 T HA -0.158 4.221 4.350 0.049 0.000 0.265 117 T C 1.858 176.216 174.700 -0.571 0.000 1.039 117 T CA 1.642 63.612 62.100 -0.216 0.000 1.150 117 T CB -0.240 68.547 68.868 -0.136 0.000 0.864 117 T HN 0.663 nan 8.240 nan 0.000 0.427 118 E N 0.315 120.176 120.200 -0.564 0.000 2.058 118 E HA -0.092 4.287 4.350 0.049 0.000 0.194 118 E C 2.186 178.653 176.600 -0.222 0.000 0.997 118 E CA 0.814 56.831 56.400 -0.639 0.000 0.801 118 E CB -0.193 29.391 29.700 -0.193 0.000 0.746 118 E HN 0.320 nan 8.360 nan 0.000 0.450 119 L N 0.497 121.670 121.223 -0.082 0.000 2.056 119 L HA -0.186 4.183 4.340 0.049 0.000 0.207 119 L C 2.344 179.324 176.870 0.184 0.000 1.078 119 L CA 0.945 55.800 54.840 0.026 0.000 0.749 119 L CB -0.219 41.803 42.059 -0.062 0.000 0.901 119 L HN 0.290 nan 8.230 nan 0.000 0.433 120 L N -0.894 120.437 121.223 0.180 0.000 1.989 120 L HA -0.338 4.031 4.340 0.049 0.000 0.211 120 L C 2.568 179.439 176.870 0.002 0.000 1.071 120 L CA 1.758 56.639 54.840 0.068 0.000 0.749 120 L CB -0.777 41.239 42.059 -0.072 0.000 0.890 120 L HN 0.375 nan 8.230 nan 0.000 0.431 121 H N 0.285 119.267 119.070 -0.147 0.000 2.321 121 H HA -0.233 4.351 4.556 0.048 0.000 0.295 121 H C 1.731 177.080 175.328 0.036 0.000 1.102 121 H CA 2.272 58.297 56.048 -0.038 0.000 1.266 121 H CB -0.030 29.734 29.762 0.004 0.000 1.363 121 H HN 0.294 nan 8.280 nan 0.000 0.492 122 D N -0.709 119.742 120.400 0.085 0.000 2.348 122 D HA -0.046 4.623 4.640 0.049 0.000 0.216 122 D C 1.281 177.587 176.300 0.010 0.000 0.970 122 D CA 0.922 54.953 54.000 0.051 0.000 0.889 122 D CB -0.027 40.835 40.800 0.104 0.000 0.912 122 D HN 0.339 nan 8.370 nan 0.000 0.524 123 S N -0.955 114.760 115.700 0.025 0.000 2.577 123 S HA 0.351 4.850 4.470 0.049 0.000 0.219 123 S C 1.585 176.165 174.600 -0.034 0.000 0.962 123 S CA 0.305 58.527 58.200 0.036 0.000 0.921 123 S CB 1.016 64.296 63.200 0.134 0.000 0.789 123 S HN 0.409 nan 8.310 nan 0.000 0.497 124 G N 0.908 109.654 108.800 -0.091 0.000 2.194 124 G HA2 -0.240 3.749 3.960 0.049 0.000 0.236 124 G HA3 -0.240 3.749 3.960 0.049 0.000 0.236 124 G C 0.102 174.929 174.900 -0.122 0.000 0.987 124 G CA -0.140 44.895 45.100 -0.109 0.000 0.635 124 G HN 0.407 nan 8.290 nan 0.000 0.520 125 V N 1.609 121.448 119.914 -0.125 0.000 2.530 125 V HA 0.413 4.562 4.120 0.049 0.000 0.282 125 V C 0.897 176.923 176.094 -0.114 0.000 1.048 125 V CA -0.151 62.072 62.300 -0.128 0.000 0.997 125 V CB 1.535 33.267 31.823 -0.152 0.000 0.987 125 V HN 0.407 nan 8.190 nan 0.000 0.477 126 K N 3.822 124.139 120.400 -0.140 0.000 2.339 126 K HA 0.553 4.903 4.320 0.049 0.000 0.286 126 K C -0.963 175.544 176.600 -0.156 0.000 1.050 126 K CA -0.079 56.085 56.287 -0.206 0.000 0.956 126 K CB 1.099 33.395 32.500 -0.340 0.000 0.990 126 K HN 0.510 nan 8.250 nan 0.000 0.475 127 V N 2.908 122.792 119.914 -0.050 0.000 3.048 127 V HA 0.586 4.735 4.120 0.049 0.000 0.303 127 V C -1.312 174.949 176.094 0.279 0.000 1.214 127 V CA -0.207 62.124 62.300 0.051 0.000 0.984 127 V CB 2.312 34.123 31.823 -0.020 0.000 1.054 127 V HN 1.001 nan 8.190 nan 0.000 0.430 128 T N 2.531 117.239 114.554 0.256 0.000 2.711 128 T HA 0.758 5.137 4.350 0.049 0.000 0.302 128 T C -0.966 173.905 174.700 0.285 0.000 1.373 128 T CA 0.366 62.699 62.100 0.388 0.000 1.000 128 T CB 1.887 71.051 68.868 0.493 0.000 1.483 128 T HN 1.394 nan 8.240 nan 0.000 0.499 129 T N -0.778 113.982 114.554 0.343 0.000 2.906 129 T HA 0.802 5.181 4.350 0.049 0.000 0.295 129 T C -1.337 173.484 174.700 0.201 0.000 1.061 129 T CA -0.674 61.590 62.100 0.273 0.000 1.000 129 T CB 1.546 70.650 68.868 0.393 0.000 1.103 129 T HN 0.504 nan 8.240 nan 0.000 0.486 130 V N 1.789 121.766 119.914 0.105 0.000 2.623 130 V HA 0.525 4.674 4.120 0.049 0.000 0.304 130 V C -0.489 175.616 176.094 0.019 0.000 1.054 130 V CA -0.825 61.509 62.300 0.056 0.000 0.882 130 V CB 1.947 33.783 31.823 0.023 0.000 1.002 130 V HN 0.940 nan 8.190 nan 0.000 0.424 131 V N 5.766 125.696 119.914 0.027 0.000 2.427 131 V HA 0.480 4.629 4.120 0.049 0.000 0.286 131 V C -0.157 175.926 176.094 -0.018 0.000 1.034 131 V CA -0.541 61.757 62.300 -0.003 0.000 0.893 131 V CB 1.743 33.576 31.823 0.017 0.000 0.982 131 V HN 0.581 nan 8.190 nan 0.000 0.452 132 I N 5.259 125.808 120.570 -0.035 0.000 2.321 132 I HA 0.400 4.599 4.170 0.049 0.000 0.291 132 I C -0.188 175.883 176.117 -0.077 0.000 0.998 132 I CA -0.434 60.841 61.300 -0.042 0.000 1.227 132 I CB 1.349 39.337 38.000 -0.021 0.000 1.368 132 I HN 0.770 nan 8.210 nan 0.000 0.466 133 D N 4.667 125.019 120.400 -0.079 0.000 2.772 133 D HA 0.075 4.744 4.640 0.049 0.000 0.326 133 D C 0.287 176.500 176.300 -0.146 0.000 1.207 133 D CA -0.444 53.487 54.000 -0.116 0.000 0.777 133 D CB 0.299 41.063 40.800 -0.060 0.000 1.169 133 D HN 0.482 nan 8.370 nan 0.000 0.506 134 D N -1.157 119.156 120.400 -0.146 0.000 2.348 134 D HA -0.081 4.588 4.640 0.049 0.000 0.211 134 D C 0.005 176.204 176.300 -0.168 0.000 0.998 134 D CA -0.140 53.763 54.000 -0.163 0.000 0.873 134 D CB 0.152 40.879 40.800 -0.121 0.000 0.925 134 D HN 0.200 nan 8.370 nan 0.000 0.524 135 D N 1.636 121.931 120.400 -0.176 0.000 2.338 135 D HA -0.017 4.652 4.640 0.049 0.000 0.255 135 D C 1.615 177.790 176.300 -0.208 0.000 1.237 135 D CA -0.240 53.659 54.000 -0.167 0.000 0.883 135 D CB 1.610 42.315 40.800 -0.158 0.000 1.087 135 D HN -0.029 nan 8.370 nan 0.000 0.485 136 V N 2.607 122.418 119.914 -0.170 0.000 3.380 136 V HA 0.086 4.235 4.120 0.049 0.000 0.268 136 V C 1.774 177.767 176.094 -0.169 0.000 1.168 136 V CA 1.177 63.370 62.300 -0.178 0.000 1.156 136 V CB -0.432 31.338 31.823 -0.089 0.000 0.785 136 V HN 0.471 nan 8.190 nan 0.000 0.487 137 A N 0.123 122.843 122.820 -0.166 0.000 1.930 137 A HA 0.364 4.713 4.320 0.049 0.000 0.215 137 A C 1.107 178.625 177.584 -0.109 0.000 1.176 137 A CA 1.408 53.363 52.037 -0.137 0.000 0.632 137 A CB -0.057 18.833 19.000 -0.182 0.000 0.819 137 A HN 0.615 nan 8.150 nan 0.000 0.445 138 V N 0.082 119.916 119.914 -0.134 0.000 2.668 138 V HA 0.274 4.423 4.120 0.049 0.000 0.304 138 V C -0.534 175.485 176.094 -0.124 0.000 1.071 138 V CA -0.946 61.289 62.300 -0.108 0.000 0.894 138 V CB 1.932 33.693 31.823 -0.103 0.000 1.008 138 V HN 0.372 nan 8.190 nan 0.000 0.425 139 K N 2.768 123.114 120.400 -0.090 0.000 2.172 139 K HA 0.339 4.688 4.320 0.049 0.000 0.276 139 K C -0.515 176.053 176.600 -0.054 0.000 1.013 139 K CA -0.196 56.051 56.287 -0.067 0.000 0.913 139 K CB 0.552 33.042 32.500 -0.017 0.000 1.055 139 K HN 0.815 nan 8.250 nan 0.000 0.461 140 D N 1.483 121.854 120.400 -0.049 0.000 2.746 140 D HA -0.161 4.508 4.640 0.049 0.000 0.241 140 D C -0.204 176.058 176.300 -0.063 0.000 1.140 140 D CA 0.713 54.687 54.000 -0.044 0.000 0.707 140 D CB -1.036 39.746 40.800 -0.031 0.000 1.034 140 D HN 0.440 nan 8.370 nan 0.000 0.423 141 S N -0.882 114.774 115.700 -0.074 0.000 2.602 141 S HA 0.295 4.794 4.470 0.049 0.000 0.257 141 S C 2.079 176.593 174.600 -0.143 0.000 1.250 141 S CA -0.545 57.593 58.200 -0.103 0.000 0.986 141 S CB 0.611 63.758 63.200 -0.088 0.000 1.040 141 S HN 0.346 nan 8.310 nan 0.000 0.562 142 L N -0.160 120.894 121.223 -0.281 0.000 2.013 142 L HA -0.140 4.229 4.340 0.049 0.000 0.212 142 L C 0.746 177.323 176.870 -0.488 0.000 1.073 142 L CA 1.696 56.209 54.840 -0.545 0.000 0.753 142 L CB -0.429 41.004 42.059 -1.044 0.000 0.890 142 L HN 0.720 nan 8.230 nan 0.000 0.432 143 Y N -1.840 118.522 120.300 0.104 0.000 2.716 143 Y HA 0.288 4.864 4.550 0.044 0.000 0.260 143 Y C 0.067 176.080 175.900 0.189 0.000 1.141 143 Y CA -0.570 57.621 58.100 0.153 0.000 1.168 143 Y CB 0.610 39.185 38.460 0.192 0.000 1.189 143 Y HN -0.132 nan 8.280 nan 0.000 0.549 144 T N 1.034 115.682 114.554 0.158 0.000 2.933 144 T HA 0.705 5.084 4.350 0.049 0.000 0.305 144 T C -0.715 173.987 174.700 0.004 0.000 1.092 144 T CA -0.753 61.379 62.100 0.054 0.000 1.008 144 T CB 1.806 70.639 68.868 -0.058 0.000 1.102 144 T HN 0.169 nan 8.240 nan 0.000 0.469 145 A N 1.912 124.728 122.820 -0.007 0.000 2.271 145 A HA 0.891 5.240 4.320 0.049 0.000 0.317 145 A C 0.924 178.497 177.584 -0.019 0.000 1.245 145 A CA 0.376 52.406 52.037 -0.013 0.000 0.857 145 A CB -0.199 18.797 19.000 -0.006 0.000 1.175 145 A HN 1.649 nan 8.150 nan 0.000 0.512 146 G N 2.292 111.089 108.800 -0.004 0.000 2.481 146 G HA2 -0.142 3.848 3.960 0.049 0.000 0.230 146 G HA3 -0.142 3.848 3.960 0.049 0.000 0.230 146 G C -0.194 174.674 174.900 -0.052 0.000 1.210 146 G CA -0.181 44.944 45.100 0.041 0.000 0.936 146 G HN 0.949 nan 8.290 nan 0.000 0.583 147 R N 0.507 120.944 120.500 -0.105 0.000 2.532 147 R HA 0.565 4.935 4.340 0.049 0.000 0.295 147 R C 0.640 176.789 176.300 -0.252 0.000 0.968 147 R CA -0.807 55.153 56.100 -0.234 0.000 0.916 147 R CB 1.326 31.378 30.300 -0.412 0.000 1.124 147 R HN 0.570 nan 8.270 nan 0.000 0.463 148 R N 0.185 120.522 120.500 -0.273 0.000 2.738 148 R HA 0.144 4.513 4.340 0.049 0.000 0.268 148 R C 0.436 176.537 176.300 -0.331 0.000 1.062 148 R CA 0.041 55.901 56.100 -0.400 0.000 1.158 148 R CB 0.410 30.593 30.300 -0.196 0.000 1.046 148 R HN 0.680 nan 8.270 nan 0.000 0.493 149 G N 0.756 109.310 108.800 -0.411 0.000 2.335 149 G HA2 0.474 4.463 3.960 0.049 0.000 0.314 149 G HA3 0.474 4.463 3.960 0.049 0.000 0.314 149 G C -0.184 174.749 174.900 0.055 0.000 1.129 149 G CA -0.471 44.553 45.100 -0.126 0.000 0.912 149 G HN 0.459 nan 8.290 nan 0.000 0.443 150 V N 0.137 120.060 119.914 0.014 0.000 4.504 150 V HA 0.830 4.979 4.120 0.049 0.000 0.298 150 V C 1.919 178.028 176.094 0.025 0.000 1.446 150 V CA 0.190 62.506 62.300 0.028 0.000 0.890 150 V CB 0.600 32.415 31.823 -0.013 0.000 1.281 150 V HN 0.945 nan 8.190 nan 0.000 0.461 151 A N 0.054 122.889 122.820 0.026 0.000 2.093 151 A HA -0.243 4.106 4.320 0.049 0.000 0.222 151 A C 1.795 179.391 177.584 0.020 0.000 1.162 151 A CA 2.750 54.813 52.037 0.043 0.000 0.655 151 A CB -1.521 17.521 19.000 0.070 0.000 0.805 151 A HN 0.998 nan 8.150 nan 0.000 0.461 152 N N -0.345 118.355 118.700 0.001 0.000 2.364 152 N HA -0.102 4.667 4.740 0.049 0.000 0.183 152 N C 1.517 177.022 175.510 -0.009 0.000 1.022 152 N CA 1.725 54.769 53.050 -0.011 0.000 0.883 152 N CB -0.500 37.966 38.487 -0.035 0.000 0.965 152 N HN 0.447 nan 8.380 nan 0.000 0.438 153 T N -0.666 113.888 114.554 -0.000 0.000 2.685 153 T HA -0.153 4.227 4.350 0.049 0.000 0.268 153 T C 1.887 176.565 174.700 -0.036 0.000 1.034 153 T CA 1.506 63.613 62.100 0.011 0.000 1.149 153 T CB -0.436 68.467 68.868 0.059 0.000 0.860 153 T HN 0.038 nan 8.240 nan 0.000 0.449 154 V N 1.355 121.218 119.914 -0.085 0.000 2.307 154 V HA -0.100 4.049 4.120 0.049 0.000 0.245 154 V C 2.466 178.484 176.094 -0.126 0.000 1.045 154 V CA 1.474 63.633 62.300 -0.235 0.000 1.024 154 V CB -0.671 31.021 31.823 -0.218 0.000 0.651 154 V HN 0.463 nan 8.190 nan 0.000 0.449 155 L N -0.810 120.415 121.223 0.003 0.000 2.141 155 L HA -0.134 4.235 4.340 0.049 0.000 0.209 155 L C 2.297 179.235 176.870 0.114 0.000 1.094 155 L CA 1.445 56.372 54.840 0.145 0.000 0.763 155 L CB -0.492 41.629 42.059 0.102 0.000 0.908 155 L HN 0.276 nan 8.230 nan 0.000 0.437 156 I N -0.386 120.205 120.570 0.036 0.000 2.333 156 I HA -0.199 4.001 4.170 0.049 0.000 0.246 156 I C 2.412 178.535 176.117 0.011 0.000 1.106 156 I CA 0.995 62.312 61.300 0.029 0.000 1.411 156 I CB -0.146 37.860 38.000 0.011 0.000 1.082 156 I HN 0.226 nan 8.210 nan 0.000 0.420 157 E N 0.794 120.979 120.200 -0.024 0.000 2.085 157 E HA -0.309 4.070 4.350 0.049 0.000 0.194 157 E C 2.026 178.586 176.600 -0.067 0.000 0.994 157 E CA 1.391 57.765 56.400 -0.044 0.000 0.801 157 E CB -0.037 29.617 29.700 -0.077 0.000 0.743 157 E HN 0.215 nan 8.360 nan 0.000 0.453 158 K N 1.354 121.698 120.400 -0.093 0.000 1.985 158 K HA -0.133 4.216 4.320 0.049 0.000 0.210 158 K C 1.930 178.499 176.600 -0.051 0.000 1.047 158 K CA 1.288 57.492 56.287 -0.138 0.000 0.932 158 K CB -0.431 31.930 32.500 -0.231 0.000 0.716 158 K HN 0.057 nan 8.250 nan 0.000 0.439 159 L N 0.092 121.354 121.223 0.066 0.000 2.056 159 L HA -0.126 4.243 4.340 0.049 0.000 0.207 159 L C 2.314 179.211 176.870 0.045 0.000 1.078 159 L CA 0.863 55.763 54.840 0.101 0.000 0.749 159 L CB -0.379 41.777 42.059 0.162 0.000 0.901 159 L HN 0.009 nan 8.230 nan 0.000 0.433 160 V N -0.044 119.886 119.914 0.027 0.000 2.453 160 V HA -0.106 4.043 4.120 0.049 0.000 0.247 160 V C 2.662 178.756 176.094 0.000 0.000 1.048 160 V CA 1.652 63.961 62.300 0.016 0.000 1.049 160 V CB -1.224 30.609 31.823 0.016 0.000 0.672 160 V HN 0.535 nan 8.190 nan 0.000 0.457 161 G N 0.353 109.141 108.800 -0.019 0.000 2.513 161 G HA2 -0.323 3.666 3.960 0.049 0.000 0.219 161 G HA3 -0.323 3.666 3.960 0.049 0.000 0.219 161 G C 1.747 176.622 174.900 -0.042 0.000 1.160 161 G CA 1.359 46.436 45.100 -0.037 0.000 0.767 161 G HN 0.620 nan 8.290 nan 0.000 0.571 162 A N 0.834 123.625 122.820 -0.048 0.000 1.969 162 A HA 0.338 4.687 4.320 0.049 0.000 0.218 162 A C 2.791 180.371 177.584 -0.008 0.000 1.169 162 A CA 2.158 54.171 52.037 -0.040 0.000 0.635 162 A CB -0.630 18.350 19.000 -0.033 0.000 0.810 162 A HN 0.847 nan 8.150 nan 0.000 0.445 163 A N -0.153 122.670 122.820 0.006 0.000 1.930 163 A HA 0.235 4.585 4.320 0.049 0.000 0.217 163 A C 2.477 180.066 177.584 0.009 0.000 1.175 163 A CA 1.815 53.860 52.037 0.014 0.000 0.627 163 A CB -0.910 18.103 19.000 0.022 0.000 0.815 163 A HN 0.950 nan 8.150 nan 0.000 0.443 164 A N -0.126 122.696 122.820 0.004 0.000 1.877 164 A HA -0.158 4.191 4.320 0.049 0.000 0.216 164 A C 1.969 179.553 177.584 -0.000 0.000 1.186 164 A CA 2.140 54.179 52.037 0.003 0.000 0.620 164 A CB -0.552 18.449 19.000 0.000 0.000 0.822 164 A HN 0.491 nan 8.150 nan 0.000 0.443 165 E N 0.261 120.457 120.200 -0.007 0.000 2.118 165 E HA -0.231 4.149 4.350 0.049 0.000 0.195 165 E C 2.087 178.687 176.600 0.001 0.000 0.992 165 E CA 1.721 58.117 56.400 -0.007 0.000 0.804 165 E CB -0.307 29.381 29.700 -0.019 0.000 0.741 165 E HN 0.616 nan 8.360 nan 0.000 0.458 166 R N -1.067 119.435 120.500 0.004 0.000 2.235 166 R HA -0.045 4.325 4.340 0.049 0.000 0.213 166 R C 0.900 177.207 176.300 0.011 0.000 1.059 166 R CA 1.303 57.409 56.100 0.010 0.000 0.997 166 R CB -0.041 30.267 30.300 0.014 0.000 0.884 166 R HN 0.280 nan 8.270 nan 0.000 0.462 167 G N 0.583 109.389 108.800 0.010 0.000 2.159 167 G HA2 -0.167 3.822 3.960 0.049 0.000 0.170 167 G HA3 -0.167 3.822 3.960 0.049 0.000 0.170 167 G C -0.911 173.996 174.900 0.013 0.000 1.007 167 G CA -0.078 45.028 45.100 0.010 0.000 0.672 167 G HN 0.384 nan 8.290 nan 0.000 0.507 168 D N 1.497 121.906 120.400 0.015 0.000 2.399 168 D HA 0.458 5.127 4.640 0.049 0.000 0.241 168 D C 1.337 177.649 176.300 0.021 0.000 1.133 168 D CA 0.840 54.851 54.000 0.019 0.000 0.890 168 D CB 1.240 42.053 40.800 0.021 0.000 1.201 168 D HN 0.558 nan 8.370 nan 0.000 0.432 169 S N 1.266 116.983 115.700 0.028 0.000 2.584 169 S HA 0.010 4.510 4.470 0.049 0.000 0.270 169 S C 1.240 175.867 174.600 0.044 0.000 1.346 169 S CA -0.782 57.439 58.200 0.035 0.000 1.018 169 S CB 0.741 63.970 63.200 0.048 0.000 0.899 169 S HN 0.404 nan 8.310 nan 0.000 0.542 170 L N 1.261 122.512 121.223 0.046 0.000 1.997 170 L HA -0.152 4.217 4.340 0.049 0.000 0.216 170 L C 2.032 178.971 176.870 0.115 0.000 1.074 170 L CA 2.269 57.147 54.840 0.062 0.000 0.763 170 L CB -1.306 40.766 42.059 0.023 0.000 0.890 170 L HN 0.827 nan 8.230 nan 0.000 0.434 171 D N -0.244 120.256 120.400 0.166 0.000 2.126 171 D HA -0.254 4.415 4.640 0.049 0.000 0.190 171 D C 2.112 178.455 176.300 0.072 0.000 1.001 171 D CA 1.881 55.969 54.000 0.146 0.000 0.841 171 D CB -0.275 40.609 40.800 0.140 0.000 0.949 171 D HN 0.546 nan 8.370 nan 0.000 0.446 172 A N 0.515 123.370 122.820 0.057 0.000 1.908 172 A HA -0.198 4.151 4.320 0.049 0.000 0.218 172 A C 2.638 180.240 177.584 0.030 0.000 1.181 172 A CA 1.507 53.565 52.037 0.034 0.000 0.627 172 A CB -0.924 18.094 19.000 0.031 0.000 0.818 172 A HN 0.371 nan 8.150 nan 0.000 0.445 173 C N -1.152 118.170 119.300 0.037 0.000 2.446 173 C HA 0.090 4.580 4.460 0.049 0.000 0.277 173 C C 3.320 178.328 174.990 0.029 0.000 1.275 173 C CA 0.673 59.709 59.018 0.031 0.000 1.727 173 C CB -1.359 26.400 27.740 0.032 0.000 2.010 173 C HN 0.711 nan 8.230 nan 0.000 0.486 174 A N 0.648 123.493 122.820 0.042 0.000 1.858 174 A HA -0.233 4.116 4.320 0.049 0.000 0.216 174 A C 1.986 179.562 177.584 -0.012 0.000 1.190 174 A CA 1.947 54.004 52.037 0.034 0.000 0.617 174 A CB -0.698 18.346 19.000 0.074 0.000 0.827 174 A HN 0.672 nan 8.150 nan 0.000 0.443 175 E N -0.861 119.326 120.200 -0.022 0.000 2.085 175 E HA -0.213 4.166 4.350 0.049 0.000 0.194 175 E C 1.938 178.520 176.600 -0.030 0.000 0.994 175 E CA 1.312 57.684 56.400 -0.048 0.000 0.801 175 E CB -0.263 29.415 29.700 -0.037 0.000 0.743 175 E HN 0.498 nan 8.360 nan 0.000 0.453 176 L N 0.476 121.694 121.223 -0.007 0.000 2.012 176 L HA -0.108 4.262 4.340 0.049 0.000 0.210 176 L C 2.146 179.016 176.870 -0.001 0.000 1.073 176 L CA 2.372 57.213 54.840 0.002 0.000 0.748 176 L CB -1.003 41.065 42.059 0.015 0.000 0.891 176 L HN 0.137 nan 8.230 nan 0.000 0.431 177 G N -0.749 108.051 108.800 0.000 0.000 2.459 177 G HA2 -0.295 3.694 3.960 0.049 0.000 0.217 177 G HA3 -0.295 3.694 3.960 0.049 0.000 0.217 177 G C 1.732 176.623 174.900 -0.015 0.000 1.183 177 G CA 0.965 46.065 45.100 -0.001 0.000 0.776 177 G HN 0.436 nan 8.290 nan 0.000 0.552 178 R N 0.262 120.744 120.500 -0.031 0.000 2.081 178 R HA 0.003 4.372 4.340 0.049 0.000 0.235 178 R C 2.547 178.822 176.300 -0.041 0.000 1.131 178 R CA 1.390 57.462 56.100 -0.048 0.000 0.960 178 R CB -0.277 29.966 30.300 -0.095 0.000 0.856 178 R HN 0.386 nan 8.270 nan 0.000 0.436 179 K N 1.368 121.746 120.400 -0.036 0.000 2.026 179 K HA -0.121 4.228 4.320 0.049 0.000 0.208 179 K C 2.026 178.614 176.600 -0.020 0.000 1.048 179 K CA 1.208 57.480 56.287 -0.026 0.000 0.929 179 K CB -0.069 32.420 32.500 -0.019 0.000 0.713 179 K HN 0.108 nan 8.250 nan 0.000 0.439 180 L N 1.082 122.296 121.223 -0.015 0.000 2.083 180 L HA -0.184 4.185 4.340 0.049 0.000 0.209 180 L C 2.363 179.211 176.870 -0.037 0.000 1.083 180 L CA 1.403 56.234 54.840 -0.015 0.000 0.752 180 L CB -0.669 41.391 42.059 0.001 0.000 0.899 180 L HN 0.363 nan 8.230 nan 0.000 0.433 181 N N 0.357 119.035 118.700 -0.037 0.000 2.223 181 N HA -0.190 4.579 4.740 0.049 0.000 0.185 181 N C 1.536 177.003 175.510 -0.073 0.000 1.016 181 N CA 1.097 54.115 53.050 -0.053 0.000 0.863 181 N CB -0.044 38.421 38.487 -0.036 0.000 0.983 181 N HN 0.193 nan 8.380 nan 0.000 0.429 182 N N 0.049 118.718 118.700 -0.051 0.000 2.515 182 N HA -0.015 4.754 4.740 0.049 0.000 0.185 182 N C 0.271 175.742 175.510 -0.065 0.000 1.109 182 N CA 0.577 53.600 53.050 -0.044 0.000 0.903 182 N CB 0.215 38.693 38.487 -0.016 0.000 0.969 182 N HN 0.583 nan 8.380 nan 0.000 0.450 183 Q N -0.938 118.811 119.800 -0.085 0.000 2.164 183 Q HA 0.262 4.631 4.340 0.049 0.000 0.226 183 Q C 0.480 176.411 176.000 -0.115 0.000 0.813 183 Q CA -0.274 55.506 55.803 -0.038 0.000 0.978 183 Q CB 1.491 30.236 28.738 0.013 0.000 1.149 183 Q HN 0.055 nan 8.270 nan 0.000 0.489 184 G N 0.134 108.754 108.800 -0.300 0.000 2.400 184 G HA2 0.533 4.522 3.960 0.049 0.000 0.333 184 G HA3 0.533 4.522 3.960 0.049 0.000 0.333 184 G C -1.043 173.510 174.900 -0.579 0.000 1.143 184 G CA -0.219 44.726 45.100 -0.258 0.000 0.914 184 G HN 0.155 nan 8.290 nan 0.000 0.480 185 H N 0.317 119.358 119.070 -0.048 0.000 2.877 185 H HA 0.477 5.067 4.556 0.057 0.000 0.347 185 H C -0.913 174.377 175.328 -0.063 0.000 1.042 185 H CA -0.540 55.467 56.048 -0.068 0.000 1.276 185 H CB 2.139 31.853 29.762 -0.079 0.000 1.681 185 H HN 0.472 nan 8.280 nan 0.000 0.521 186 S N 2.693 118.396 115.700 0.006 0.000 2.570 186 S HA 0.684 5.183 4.470 0.049 0.000 0.286 186 S C -0.448 174.112 174.600 -0.066 0.000 1.099 186 S CA -0.747 57.441 58.200 -0.019 0.000 0.913 186 S CB 2.571 65.751 63.200 -0.034 0.000 1.085 186 S HN 0.601 nan 8.310 nan 0.000 0.480 187 I N 0.409 120.929 120.570 -0.084 0.000 2.841 187 I HA 0.731 4.930 4.170 0.049 0.000 0.298 187 I C -0.692 175.301 176.117 -0.207 0.000 1.304 187 I CA -0.141 61.055 61.300 -0.173 0.000 1.019 187 I CB 1.961 39.836 38.000 -0.209 0.000 1.282 187 I HN 0.837 nan 8.210 nan 0.000 0.432 188 G N 5.610 114.238 108.800 -0.288 0.000 2.574 188 G HA2 0.747 4.736 3.960 0.049 0.000 0.299 188 G HA3 0.747 4.736 3.960 0.049 0.000 0.299 188 G C -1.697 172.969 174.900 -0.389 0.000 1.298 188 G CA -0.615 44.300 45.100 -0.307 0.000 0.952 188 G HN 0.795 nan 8.290 nan 0.000 0.477 189 I N -1.940 118.383 120.570 -0.412 0.000 2.969 189 I HA 0.952 5.151 4.170 0.049 0.000 0.307 189 I C -0.351 175.666 176.117 -0.166 0.000 1.149 189 I CA -1.543 59.587 61.300 -0.283 0.000 1.008 189 I CB 2.328 40.178 38.000 -0.250 0.000 1.232 189 I HN 0.872 nan 8.210 nan 0.000 0.435 190 A N 4.738 127.547 122.820 -0.020 0.000 2.422 190 A HA 0.787 5.137 4.320 0.049 0.000 0.302 190 A C -0.231 177.366 177.584 0.023 0.000 1.041 190 A CA -0.590 51.469 52.037 0.036 0.000 0.708 190 A CB 1.299 20.398 19.000 0.164 0.000 1.257 190 A HN 0.916 nan 8.150 nan 0.000 0.414 191 L N 1.565 122.759 121.223 -0.048 0.000 2.616 191 L HA 0.411 4.780 4.340 0.049 0.000 0.229 191 L C 1.029 177.828 176.870 -0.119 0.000 1.110 191 L CA 0.638 55.409 54.840 -0.115 0.000 0.884 191 L CB 0.548 42.468 42.059 -0.232 0.000 1.115 191 L HN 0.818 nan 8.230 nan 0.000 0.481 192 G N -0.179 108.550 108.800 -0.118 0.000 2.755 192 G HA2 0.606 4.595 3.960 0.049 0.000 0.297 192 G HA3 0.606 4.595 3.960 0.049 0.000 0.297 192 G C -1.262 173.513 174.900 -0.208 0.000 1.441 192 G CA -0.179 44.813 45.100 -0.180 0.000 0.964 192 G HN -0.017 nan 8.290 nan 0.000 0.540 193 A N 0.256 122.843 122.820 -0.388 0.000 2.386 193 A HA 0.571 4.920 4.320 0.049 0.000 0.248 193 A C 1.345 178.895 177.584 -0.057 0.000 1.082 193 A CA 0.234 52.084 52.037 -0.311 0.000 0.789 193 A CB -0.315 18.345 19.000 -0.566 0.000 1.025 193 A HN 2.145 nan 8.150 nan 0.000 0.490 194 C N 1.203 120.550 119.300 0.080 0.000 2.705 194 C HA 0.730 5.219 4.460 0.049 0.000 0.382 194 C C 0.874 175.917 174.990 0.088 0.000 1.322 194 C CA 0.076 59.158 59.018 0.105 0.000 2.290 194 C CB -0.434 27.422 27.740 0.193 0.000 2.650 194 C HN 1.069 nan 8.230 nan 0.000 0.695 204 F N 0.639 120.617 119.950 0.046 0.000 2.745 204 F HA 0.901 5.457 4.527 0.047 0.000 0.316 204 F C -0.956 174.861 175.800 0.027 0.000 1.155 204 F CA -0.269 57.751 58.000 0.033 0.000 0.937 204 F CB 1.279 40.295 39.000 0.027 0.000 1.361 204 F HN 0.070 nan 8.300 nan 0.000 0.472 205 T N 2.058 116.589 114.554 -0.038 0.000 2.881 205 T HA 0.740 5.119 4.350 0.049 0.000 0.290 205 T C -1.578 173.090 174.700 -0.054 0.000 1.000 205 T CA -0.502 61.532 62.100 -0.109 0.000 0.978 205 T CB 0.917 69.774 68.868 -0.019 0.000 0.997 205 T HN 0.726 nan 8.240 nan 0.000 0.443 206 L N 3.635 124.796 121.223 -0.103 0.000 2.346 206 L HA 0.791 5.160 4.340 0.049 0.000 0.276 206 L C 0.795 177.655 176.870 -0.016 0.000 1.006 206 L CA -1.222 53.599 54.840 -0.031 0.000 0.817 206 L CB 1.753 43.781 42.059 -0.052 0.000 1.272 206 L HN 0.795 nan 8.230 nan 0.000 0.421 207 A N 1.827 124.656 122.820 0.014 0.000 2.387 207 A HA 0.172 4.521 4.320 0.049 0.000 0.251 207 A C -0.285 177.308 177.584 0.015 0.000 1.113 207 A CA -0.385 51.662 52.037 0.016 0.000 0.794 207 A CB 0.063 19.080 19.000 0.029 0.000 1.069 207 A HN 0.744 nan 8.150 nan 0.000 0.506 208 D N 0.934 121.345 120.400 0.019 0.000 2.382 208 D HA 0.108 4.777 4.640 0.049 0.000 0.245 208 D C -0.155 176.176 176.300 0.052 0.000 1.120 208 D CA 0.153 54.167 54.000 0.024 0.000 0.890 208 D CB 0.339 41.153 40.800 0.023 0.000 1.201 208 D HN 0.507 nan 8.370 nan 0.000 0.433 209 N N 0.749 119.491 118.700 0.069 0.000 2.741 209 N HA -0.219 4.551 4.740 0.049 0.000 0.251 209 N C -0.263 175.351 175.510 0.173 0.000 1.112 209 N CA 0.992 54.133 53.050 0.152 0.000 0.750 209 N CB -0.882 37.698 38.487 0.156 0.000 1.119 209 N HN 0.664 nan 8.380 nan 0.000 0.561 210 E N 0.249 120.514 120.200 0.110 0.000 2.195 210 E HA 0.563 4.942 4.350 0.049 0.000 0.271 210 E C 0.063 176.729 176.600 0.110 0.000 0.923 210 E CA -0.684 55.785 56.400 0.116 0.000 0.790 210 E CB 1.118 30.866 29.700 0.079 0.000 1.155 210 E HN 0.284 nan 8.360 nan 0.000 0.402 211 M N 1.113 120.808 119.600 0.159 0.000 2.644 211 M HA 0.569 5.078 4.480 0.049 0.000 0.304 211 M C -0.829 175.589 176.300 0.196 0.000 1.215 211 M CA -1.012 54.386 55.300 0.162 0.000 0.871 211 M CB 2.003 34.739 32.600 0.226 0.000 1.740 211 M HN 0.185 nan 8.290 nan 0.000 0.464 212 E N 1.619 121.948 120.200 0.216 0.000 2.081 212 E HA 0.367 4.746 4.350 0.049 0.000 0.281 212 E C -2.126 174.576 176.600 0.171 0.000 0.986 212 E CA -0.295 56.239 56.400 0.224 0.000 0.796 212 E CB 0.679 30.579 29.700 0.332 0.000 1.085 212 E HN 0.552 nan 8.360 nan 0.000 0.398 213 F N 4.179 124.143 119.950 0.024 0.000 2.411 213 F HA 0.478 5.040 4.527 0.058 0.000 0.355 213 F C 1.173 176.951 175.800 -0.036 0.000 1.117 213 F CA 0.437 58.435 58.000 -0.004 0.000 1.139 213 F CB 0.992 39.999 39.000 0.011 0.000 1.120 213 F HN 0.635 nan 8.300 nan 0.000 0.493 214 G N 4.182 112.639 108.800 -0.572 0.000 2.171 214 G HA2 -0.205 3.785 3.960 0.049 0.000 0.238 214 G HA3 -0.205 3.785 3.960 0.049 0.000 0.238 214 G C -0.244 174.516 174.900 -0.234 0.000 1.039 214 G CA -0.031 44.825 45.100 -0.406 0.000 0.759 214 G HN 0.882 nan 8.290 nan 0.000 0.501 215 V N 0.442 120.234 119.914 -0.203 0.000 2.872 215 V HA 0.574 4.723 4.120 0.049 0.000 0.307 215 V C 1.443 177.441 176.094 -0.160 0.000 1.072 215 V CA 0.981 63.181 62.300 -0.167 0.000 1.148 215 V CB 1.082 32.849 31.823 -0.093 0.000 0.954 215 V HN 1.121 nan 8.190 nan 0.000 0.490 216 G N 4.228 112.933 108.800 -0.160 0.000 2.562 216 G HA2 0.360 4.349 3.960 0.049 0.000 0.275 216 G HA3 0.360 4.349 3.960 0.049 0.000 0.275 216 G C 0.680 175.474 174.900 -0.177 0.000 1.196 216 G CA -0.107 44.907 45.100 -0.144 0.000 0.908 216 G HN 1.165 nan 8.290 nan 0.000 0.524 217 I N -2.920 117.491 120.570 -0.266 0.000 3.428 217 I HA 0.193 4.393 4.170 0.049 0.000 0.286 217 I C 0.948 176.784 176.117 -0.468 0.000 1.287 217 I CA 0.363 61.490 61.300 -0.290 0.000 1.396 217 I CB -0.187 37.667 38.000 -0.243 0.000 1.062 217 I HN 0.463 nan 8.210 nan 0.000 0.471 218 H N 1.526 120.325 119.070 -0.451 0.000 2.488 218 H HA 0.423 5.010 4.556 0.052 0.000 0.294 218 H C 1.403 176.407 175.328 -0.541 0.000 1.088 218 H CA 0.088 55.538 56.048 -0.997 0.000 1.086 218 H CB 0.505 29.748 29.762 -0.864 0.000 1.569 218 H HN 0.495 nan 8.280 nan 0.000 0.548 219 G N 1.301 109.994 108.800 -0.178 0.000 2.179 219 G HA2 -0.344 3.645 3.960 0.049 0.000 0.257 219 G HA3 -0.344 3.645 3.960 0.049 0.000 0.257 219 G C -0.099 174.676 174.900 -0.208 0.000 1.010 219 G CA 0.050 45.112 45.100 -0.064 0.000 0.736 219 G HN 0.438 nan 8.290 nan 0.000 0.513 220 E N 0.827 120.926 120.200 -0.168 0.000 2.415 220 E HA 0.409 4.788 4.350 0.049 0.000 0.262 220 E C -1.855 174.545 176.600 -0.334 0.000 1.038 220 E CA -1.044 55.228 56.400 -0.214 0.000 0.921 220 E CB 0.369 29.982 29.700 -0.146 0.000 0.950 220 E HN 0.273 nan 8.360 nan 0.000 0.438 221 P HA 0.064 nan 4.420 nan 0.000 0.269 221 P C 0.060 177.225 177.300 -0.225 0.000 1.215 221 P CA 0.050 62.944 63.100 -0.344 0.000 0.780 221 P CB 0.770 32.329 31.700 -0.235 0.000 0.898 222 G N 0.774 109.467 108.800 -0.177 0.000 2.574 222 G HA2 0.205 4.194 3.960 0.049 0.000 0.248 222 G HA3 0.205 4.194 3.960 0.049 0.000 0.248 222 G C 0.991 175.866 174.900 -0.043 0.000 1.422 222 G CA -0.620 44.416 45.100 -0.107 0.000 1.051 222 G HN 0.385 nan 8.290 nan 0.000 0.560 223 I N 0.299 120.884 120.570 0.025 0.000 2.163 223 I HA 0.066 4.265 4.170 0.049 0.000 0.240 223 I C 0.762 176.926 176.117 0.078 0.000 1.081 223 I CA 1.702 63.049 61.300 0.077 0.000 1.353 223 I CB -0.219 37.897 38.000 0.194 0.000 1.054 223 I HN 0.668 nan 8.210 nan 0.000 0.407 224 D N -1.787 118.687 120.400 0.123 0.000 2.768 224 D HA 0.322 4.991 4.640 0.049 0.000 0.327 224 D C -0.542 175.828 176.300 0.116 0.000 1.302 224 D CA -0.881 53.170 54.000 0.085 0.000 0.897 224 D CB 0.634 41.468 40.800 0.055 0.000 1.420 224 D HN -0.160 nan 8.370 nan 0.000 0.494 225 R N -0.446 120.110 120.500 0.094 0.000 2.368 225 R HA 0.776 5.145 4.340 0.049 0.000 0.302 225 R C -0.059 176.291 176.300 0.084 0.000 1.002 225 R CA -0.752 55.416 56.100 0.113 0.000 0.929 225 R CB 1.410 31.774 30.300 0.107 0.000 1.073 225 R HN 0.601 nan 8.270 nan 0.000 0.464 226 R N 1.440 121.997 120.500 0.095 0.000 2.710 226 R HA 0.497 4.866 4.340 0.049 0.000 0.270 226 R C -3.123 173.228 176.300 0.084 0.000 1.021 226 R CA -2.282 53.849 56.100 0.051 0.000 0.889 226 R CB 1.146 31.431 30.300 -0.024 0.000 1.243 226 R HN 0.269 nan 8.270 nan 0.000 0.464 227 P HA 0.005 nan 4.420 nan 0.000 0.268 227 P C -1.316 176.071 177.300 0.144 0.000 1.205 227 P CA 0.026 63.181 63.100 0.091 0.000 0.771 227 P CB 0.211 31.935 31.700 0.040 0.000 0.858 228 F N 3.148 123.123 119.950 0.042 0.000 2.350 228 F HA 0.228 4.784 4.527 0.048 0.000 0.365 228 F C 1.023 176.850 175.800 0.046 0.000 1.122 228 F CA 0.354 58.388 58.000 0.058 0.000 1.139 228 F CB 0.466 39.510 39.000 0.073 0.000 1.220 228 F HN 0.209 nan 8.300 nan 0.000 0.499 229 S N 2.395 117.867 115.700 -0.380 0.000 2.339 229 S HA 0.097 4.596 4.470 0.049 0.000 0.213 229 S C 0.327 174.618 174.600 -0.515 0.000 1.033 229 S CA 0.633 58.655 58.200 -0.296 0.000 0.950 229 S CB -0.145 62.939 63.200 -0.193 0.000 0.893 229 S HN 0.685 nan 8.310 nan 0.000 0.492 230 S N -0.491 114.779 115.700 -0.718 0.000 2.638 230 S HA 0.553 5.052 4.470 0.049 0.000 0.274 230 S C 0.207 174.464 174.600 -0.572 0.000 1.157 230 S CA -0.757 57.096 58.200 -0.578 0.000 0.826 230 S CB 1.134 64.201 63.200 -0.222 0.000 1.139 230 S HN 0.068 nan 8.310 nan 0.000 0.474 231 L N 1.191 122.319 121.223 -0.159 0.000 2.017 231 L HA 0.046 4.415 4.340 0.049 0.000 0.208 231 L C 1.805 178.713 176.870 0.063 0.000 1.073 231 L CA 2.192 57.094 54.840 0.103 0.000 0.745 231 L CB -0.947 41.215 42.059 0.173 0.000 0.894 231 L HN 0.834 nan 8.230 nan 0.000 0.432 232 D N -0.814 119.587 120.400 0.001 0.000 2.123 232 D HA -0.224 4.446 4.640 0.049 0.000 0.196 232 D C 2.210 178.511 176.300 0.001 0.000 0.992 232 D CA 1.342 55.343 54.000 0.000 0.000 0.833 232 D CB -0.093 40.693 40.800 -0.024 0.000 0.954 232 D HN 0.513 nan 8.370 nan 0.000 0.455 233 Q N -0.263 119.510 119.800 -0.046 0.000 2.119 233 Q HA -0.065 4.304 4.340 0.049 0.000 0.201 233 Q C 2.144 178.155 176.000 0.019 0.000 0.972 233 Q CA 1.297 57.076 55.803 -0.041 0.000 0.847 233 Q CB -0.050 28.629 28.738 -0.098 0.000 0.903 233 Q HN 0.202 nan 8.270 nan 0.000 0.433 234 T N 0.390 114.975 114.554 0.052 0.000 2.708 234 T HA -0.122 4.257 4.350 0.049 0.000 0.266 234 T C 2.002 176.873 174.700 0.286 0.000 1.037 234 T CA 1.348 63.577 62.100 0.215 0.000 1.146 234 T CB -0.226 68.869 68.868 0.378 0.000 0.865 234 T HN 0.054 nan 8.240 nan 0.000 0.435 235 V N 2.075 122.152 119.914 0.272 0.000 2.343 235 V HA -0.180 3.969 4.120 0.049 0.000 0.247 235 V C 2.367 178.593 176.094 0.220 0.000 1.051 235 V CA 1.697 64.161 62.300 0.273 0.000 1.036 235 V CB -0.662 31.277 31.823 0.192 0.000 0.654 235 V HN 0.400 nan 8.190 nan 0.000 0.451 236 D N 0.566 121.051 120.400 0.141 0.000 2.106 236 D HA -0.222 4.447 4.640 0.049 0.000 0.191 236 D C 2.226 178.645 176.300 0.198 0.000 0.997 236 D CA 1.937 56.016 54.000 0.131 0.000 0.834 236 D CB -0.319 40.515 40.800 0.057 0.000 0.956 236 D HN 0.800 nan 8.370 nan 0.000 0.448 237 E N 0.019 120.324 120.200 0.175 0.000 2.208 237 E HA -0.114 4.265 4.350 0.049 0.000 0.193 237 E C 2.109 178.932 176.600 0.373 0.000 0.988 237 E CA 0.550 57.058 56.400 0.181 0.000 0.828 237 E CB -0.334 29.361 29.700 -0.009 0.000 0.763 237 E HN 0.245 nan 8.360 nan 0.000 0.478 238 M N 0.365 120.208 119.600 0.405 0.000 2.086 238 M HA -0.077 4.432 4.480 0.049 0.000 0.261 238 M C 2.169 178.610 176.300 0.236 0.000 1.067 238 M CA 1.634 57.112 55.300 0.297 0.000 1.116 238 M CB -0.343 32.378 32.600 0.202 0.000 1.348 238 M HN 0.135 nan 8.290 nan 0.000 0.407 239 F N 1.448 121.460 119.950 0.103 0.000 2.171 239 F HA -0.247 4.308 4.527 0.047 0.000 0.300 239 F C 1.849 177.673 175.800 0.039 0.000 1.090 239 F CA 1.679 59.711 58.000 0.052 0.000 1.293 239 F CB -0.222 38.799 39.000 0.036 0.000 1.013 239 F HN 0.139 nan 8.300 nan 0.000 0.486 240 D N -0.571 119.935 120.400 0.178 0.000 2.144 240 D HA -0.129 4.540 4.640 0.049 0.000 0.200 240 D C 2.265 178.559 176.300 -0.011 0.000 0.978 240 D CA 1.817 55.850 54.000 0.055 0.000 0.833 240 D CB -0.639 40.225 40.800 0.106 0.000 0.961 240 D HN 0.279 nan 8.370 nan 0.000 0.470 241 T N 1.192 115.789 114.554 0.071 0.000 2.867 241 T HA -0.011 4.369 4.350 0.049 0.000 0.268 241 T C 2.212 176.887 174.700 -0.043 0.000 1.057 241 T CA 0.310 62.448 62.100 0.064 0.000 1.136 241 T CB -0.099 68.887 68.868 0.197 0.000 0.874 241 T HN 0.135 nan 8.240 nan 0.000 0.466 242 L N 0.442 121.597 121.223 -0.113 0.000 2.042 242 L HA -0.082 4.288 4.340 0.049 0.000 0.210 242 L C 2.398 179.103 176.870 -0.275 0.000 1.076 242 L CA 1.270 55.992 54.840 -0.198 0.000 0.749 242 L CB -0.689 41.214 42.059 -0.261 0.000 0.893 242 L HN 0.279 nan 8.230 nan 0.000 0.432 243 L N -1.306 119.726 121.223 -0.318 0.000 2.023 243 L HA -0.132 4.237 4.340 0.049 0.000 0.205 243 L C 2.558 179.343 176.870 -0.143 0.000 1.073 243 L CA 0.627 55.305 54.840 -0.270 0.000 0.745 243 L CB -0.674 41.219 42.059 -0.276 0.000 0.900 243 L HN 0.002 nan 8.230 nan 0.000 0.435 244 V N 0.402 120.262 119.914 -0.090 0.000 2.287 244 V HA -0.271 3.878 4.120 0.049 0.000 0.248 244 V C 1.707 177.786 176.094 -0.024 0.000 1.053 244 V CA 1.989 64.265 62.300 -0.040 0.000 1.027 244 V CB -0.680 31.135 31.823 -0.013 0.000 0.646 244 V HN 0.488 nan 8.190 nan 0.000 0.447 245 N N 0.506 119.189 118.700 -0.028 0.000 2.383 245 N HA 0.058 4.827 4.740 0.049 0.000 0.192 245 N C 1.645 177.160 175.510 0.009 0.000 1.141 245 N CA 0.790 53.833 53.050 -0.013 0.000 0.851 245 N CB -0.056 38.412 38.487 -0.032 0.000 0.976 245 N HN 0.463 nan 8.380 nan 0.000 0.465 246 G N -0.212 108.577 108.800 -0.018 0.000 2.469 246 G HA2 -0.202 3.787 3.960 0.049 0.000 0.220 246 G HA3 -0.202 3.787 3.960 0.049 0.000 0.220 246 G C 0.764 175.743 174.900 0.132 0.000 1.136 246 G CA 0.527 45.632 45.100 0.009 0.000 0.759 246 G HN 0.369 nan 8.290 nan 0.000 0.562 247 S N -0.718 115.041 115.700 0.098 0.000 2.545 247 S HA 0.534 5.033 4.470 0.049 0.000 0.275 247 S C -1.328 173.411 174.600 0.231 0.000 1.299 247 S CA -0.624 57.661 58.200 0.141 0.000 1.048 247 S CB 0.663 63.920 63.200 0.095 0.000 0.938 247 S HN 0.330 nan 8.310 nan 0.000 0.496 248 Y N 5.562 125.896 120.300 0.055 0.000 2.333 248 Y HA 0.276 4.856 4.550 0.050 0.000 0.319 248 Y C -0.901 175.024 175.900 0.041 0.000 1.200 248 Y CA -0.915 57.192 58.100 0.012 0.000 1.084 248 Y CB 0.711 39.158 38.460 -0.023 0.000 1.268 248 Y HN 0.876 nan 8.280 nan 0.000 0.422 249 H N 6.085 124.898 119.070 -0.429 0.000 2.492 249 H HA 0.930 5.516 4.556 0.050 0.000 0.345 249 H C -0.892 174.045 175.328 -0.652 0.000 1.136 249 H CA -0.813 54.984 56.048 -0.418 0.000 1.202 249 H CB 2.263 31.908 29.762 -0.196 0.000 1.524 249 H HN 0.807 nan 8.280 nan 0.000 0.506 250 R N 1.848 122.070 120.500 -0.463 0.000 2.752 250 R HA 0.282 4.651 4.340 0.049 0.000 0.277 250 R C -1.890 174.322 176.300 -0.147 0.000 1.024 250 R CA -0.703 55.163 56.100 -0.390 0.000 0.866 250 R CB 0.235 30.209 30.300 -0.543 0.000 1.278 250 R HN 0.599 nan 8.270 nan 0.000 0.473 251 T N 1.515 116.019 114.554 -0.085 0.000 2.771 251 T HA 0.653 5.033 4.350 0.049 0.000 0.281 251 T C -0.306 174.395 174.700 0.002 0.000 0.982 251 T CA -0.522 61.566 62.100 -0.019 0.000 0.978 251 T CB 0.611 69.476 68.868 -0.005 0.000 0.930 251 T HN 0.304 nan 8.240 nan 0.000 0.447 252 L N 2.804 124.053 121.223 0.043 0.000 2.333 252 L HA 0.656 5.025 4.340 0.049 0.000 0.269 252 L C 0.253 177.207 176.870 0.140 0.000 1.010 252 L CA -1.099 53.784 54.840 0.073 0.000 0.818 252 L CB 2.044 44.149 42.059 0.077 0.000 1.306 252 L HN 0.340 nan 8.230 nan 0.000 0.430 253 R N 1.441 122.018 120.500 0.128 0.000 2.393 253 R HA 0.611 4.980 4.340 0.049 0.000 0.310 253 R C -1.374 175.155 176.300 0.382 0.000 0.968 253 R CA -0.419 55.783 56.100 0.170 0.000 0.867 253 R CB 1.297 31.576 30.300 -0.034 0.000 1.124 253 R HN 0.489 nan 8.270 nan 0.000 0.450 254 F N 0.730 120.883 119.950 0.339 0.000 2.576 254 F HA 0.465 5.021 4.527 0.047 0.000 0.313 254 F C -1.084 175.026 175.800 0.516 0.000 1.078 254 F CA -1.397 56.859 58.000 0.428 0.000 0.921 254 F CB 0.975 40.108 39.000 0.221 0.000 1.232 254 F HN 0.470 nan 8.300 nan 0.000 0.459 255 W N 5.260 126.713 121.300 0.255 0.000 2.356 255 W HA 0.162 4.850 4.660 0.046 0.000 0.311 255 W C -0.863 175.536 176.519 -0.199 0.000 1.328 255 W CA 0.055 57.206 57.345 -0.323 0.000 1.251 255 W CB 0.983 30.197 29.460 -0.410 0.000 1.280 255 W HN 0.660 nan 8.180 nan 0.000 0.524 256 D N 6.648 126.398 120.400 -1.083 0.000 2.380 256 D HA -0.044 4.625 4.640 0.049 0.000 0.230 256 D C 0.697 176.457 176.300 -0.900 0.000 1.154 256 D CA -0.329 53.204 54.000 -0.777 0.000 0.859 256 D CB 0.421 40.775 40.800 -0.743 0.000 1.045 256 D HN 0.478 nan 8.370 nan 0.000 0.495 257 Y N 2.388 122.497 120.300 -0.318 0.000 2.516 257 Y HA 0.085 4.663 4.550 0.046 0.000 0.291 257 Y C 1.782 177.691 175.900 0.016 0.000 1.131 257 Y CA 0.524 58.599 58.100 -0.041 0.000 1.281 257 Y CB -0.237 38.419 38.460 0.325 0.000 1.013 257 Y HN 0.293 nan 8.280 nan 0.000 0.554 258 Q N 0.368 119.923 119.800 -0.408 0.000 2.137 258 Q HA -0.071 4.298 4.340 0.049 0.000 0.198 258 Q C 2.080 177.995 176.000 -0.141 0.000 0.960 258 Q CA 1.461 57.148 55.803 -0.194 0.000 0.847 258 Q CB 0.058 28.626 28.738 -0.284 0.000 0.915 258 Q HN 0.634 nan 8.270 nan 0.000 0.448 259 Q N -1.254 118.382 119.800 -0.273 0.000 2.354 259 Q HA 0.109 4.478 4.340 0.049 0.000 0.203 259 Q C 0.312 176.111 176.000 -0.336 0.000 0.933 259 Q CA 0.486 56.129 55.803 -0.267 0.000 0.901 259 Q CB 0.766 29.320 28.738 -0.306 0.000 1.007 259 Q HN 0.466 nan 8.270 nan 0.000 0.495 260 G N 2.031 110.500 108.800 -0.551 0.000 2.298 260 G HA2 -0.246 3.743 3.960 0.049 0.000 0.287 260 G HA3 -0.246 3.743 3.960 0.049 0.000 0.287 260 G C -0.112 174.142 174.900 -1.076 0.000 1.075 260 G CA 0.421 45.032 45.100 -0.816 0.000 0.960 260 G HN 0.400 nan 8.290 nan 0.000 0.502 261 S N -2.046 112.673 115.700 -1.635 0.000 2.643 261 S HA 0.700 5.199 4.470 0.049 0.000 0.270 261 S C -0.475 173.285 174.600 -1.400 0.000 1.166 261 S CA -1.181 56.221 58.200 -1.331 0.000 0.815 261 S CB 1.065 63.931 63.200 -0.556 0.000 1.139 261 S HN 0.727 nan 8.310 nan 0.000 0.472 262 W N 0.891 121.905 121.300 -0.477 0.000 2.190 262 W HA 0.594 5.281 4.660 0.045 0.000 0.330 262 W C 0.448 176.726 176.519 -0.401 0.000 1.299 262 W CA 0.333 57.507 57.345 -0.286 0.000 1.215 262 W CB 0.627 30.076 29.460 -0.018 0.000 1.147 262 W HN 0.683 nan 8.180 nan 0.000 0.563 263 Q N 2.498 122.143 119.800 -0.258 0.000 2.290 263 Q HA 0.237 4.606 4.340 0.049 0.000 0.269 263 Q C -1.241 174.637 176.000 -0.203 0.000 1.016 263 Q CA -0.569 54.972 55.803 -0.437 0.000 0.754 263 Q CB 1.348 29.483 28.738 -1.006 0.000 1.247 263 Q HN 0.456 nan 8.270 nan 0.000 0.451 264 E N 2.022 122.208 120.200 -0.024 0.000 2.259 264 E HA 0.278 4.657 4.350 0.049 0.000 0.281 264 E C -0.944 175.739 176.600 0.138 0.000 1.027 264 E CA -0.161 56.282 56.400 0.073 0.000 0.838 264 E CB 1.028 30.751 29.700 0.038 0.000 1.066 264 E HN 0.419 nan 8.360 nan 0.000 0.401 265 E N 2.900 123.214 120.200 0.191 0.000 2.241 265 E HA 0.092 4.471 4.350 0.049 0.000 0.263 265 E C -1.076 175.571 176.600 0.079 0.000 0.882 265 E CA -0.595 55.899 56.400 0.156 0.000 0.769 265 E CB 1.018 30.843 29.700 0.209 0.000 1.185 265 E HN 0.428 nan 8.360 nan 0.000 0.415 266 Q N 3.431 123.258 119.800 0.045 0.000 2.271 266 Q HA 0.046 4.415 4.340 0.049 0.000 0.273 266 Q C -0.483 175.521 176.000 0.006 0.000 1.051 266 Q CA 0.487 56.301 55.803 0.018 0.000 0.901 266 Q CB 0.806 29.551 28.738 0.012 0.000 1.174 266 Q HN 0.451 nan 8.270 nan 0.000 0.385 267 Q N 1.359 121.152 119.800 -0.011 0.000 2.397 267 Q HA 0.601 4.970 4.340 0.049 0.000 0.275 267 Q C -0.966 175.019 176.000 -0.026 0.000 1.090 267 Q CA -0.822 54.971 55.803 -0.016 0.000 0.809 267 Q CB 1.922 30.651 28.738 -0.015 0.000 1.362 267 Q HN 0.338 nan 8.270 nan 0.000 0.431 268 T N 1.306 115.858 114.554 -0.003 0.000 2.841 268 T HA 0.436 4.815 4.350 0.049 0.000 0.283 268 T C -0.704 174.020 174.700 0.040 0.000 1.000 268 T CA -0.891 61.221 62.100 0.019 0.000 0.977 268 T CB 1.352 70.235 68.868 0.025 0.000 0.979 268 T HN 0.321 nan 8.240 nan 0.000 0.446 269 K N 2.642 123.092 120.400 0.083 0.000 2.185 269 K HA 0.417 4.766 4.320 0.049 0.000 0.269 269 K C -0.157 176.516 176.600 0.122 0.000 0.987 269 K CA -1.104 55.248 56.287 0.107 0.000 0.865 269 K CB 1.030 33.617 32.500 0.145 0.000 1.090 269 K HN 0.355 nan 8.250 nan 0.000 0.450 270 Q N 2.643 122.505 119.800 0.104 0.000 2.299 270 Q HA 0.252 4.621 4.340 0.049 0.000 0.246 270 Q C -2.211 173.852 176.000 0.105 0.000 0.935 270 Q CA -2.329 53.524 55.803 0.082 0.000 0.887 270 Q CB 0.057 28.824 28.738 0.049 0.000 1.223 270 Q HN 0.409 nan 8.270 nan 0.000 0.439 271 P HA 0.098 nan 4.420 nan 0.000 0.272 271 P C -0.097 177.115 177.300 -0.147 0.000 1.230 271 P CA -0.342 62.700 63.100 -0.097 0.000 0.788 271 P CB 0.599 32.237 31.700 -0.104 0.000 0.949 272 L N 1.135 122.164 121.223 -0.324 0.000 2.506 272 L HA 0.058 4.427 4.340 0.049 0.000 0.281 272 L C 1.212 178.002 176.870 -0.133 0.000 1.228 272 L CA 0.793 55.505 54.840 -0.214 0.000 0.850 272 L CB -0.385 41.501 42.059 -0.289 0.000 1.110 272 L HN 0.535 nan 8.230 nan 0.000 0.496 273 Q N 1.121 120.880 119.800 -0.070 0.000 2.482 273 Q HA 0.343 4.712 4.340 0.049 0.000 0.286 273 Q C -0.864 175.128 176.000 -0.014 0.000 1.007 273 Q CA -0.911 54.868 55.803 -0.041 0.000 0.801 273 Q CB 1.496 30.215 28.738 -0.030 0.000 1.455 273 Q HN 0.432 nan 8.270 nan 0.000 0.398 274 S N -0.246 115.452 115.700 -0.003 0.000 2.702 274 S HA 0.254 4.753 4.470 0.049 0.000 0.314 274 S C 1.168 175.770 174.600 0.003 0.000 1.244 274 S CA 1.949 60.153 58.200 0.007 0.000 1.058 274 S CB -0.767 62.438 63.200 0.007 0.000 0.783 274 S HN 1.398 nan 8.310 nan 0.000 0.503 275 G N 4.252 113.055 108.800 0.005 0.000 2.232 275 G HA2 -0.180 3.809 3.960 0.049 0.000 0.226 275 G HA3 -0.180 3.809 3.960 0.049 0.000 0.226 275 G C -0.229 174.673 174.900 0.002 0.000 0.996 275 G CA 0.079 45.180 45.100 0.003 0.000 0.626 275 G HN 0.704 nan 8.290 nan 0.000 0.509 276 D N 1.036 121.437 120.400 0.002 0.000 2.372 276 D HA 0.512 5.181 4.640 0.049 0.000 0.243 276 D C 0.903 177.204 176.300 0.001 0.000 1.121 276 D CA 0.269 54.270 54.000 0.001 0.000 0.898 276 D CB 0.646 41.444 40.800 -0.002 0.000 1.202 276 D HN 0.444 nan 8.370 nan 0.000 0.428 277 R N 0.327 120.825 120.500 -0.004 0.000 2.589 277 R HA 0.667 5.036 4.340 0.049 0.000 0.293 277 R C -0.513 175.774 176.300 -0.022 0.000 0.963 277 R CA -0.987 55.106 56.100 -0.012 0.000 0.905 277 R CB 1.927 32.218 30.300 -0.015 0.000 1.144 277 R HN 0.271 nan 8.270 nan 0.000 0.459 278 V N -0.666 119.227 119.914 -0.035 0.000 3.114 278 V HA 0.620 4.769 4.120 0.049 0.000 0.308 278 V C -0.606 175.425 176.094 -0.105 0.000 1.168 278 V CA -1.074 61.197 62.300 -0.048 0.000 1.015 278 V CB 2.061 33.880 31.823 -0.008 0.000 1.050 278 V HN 0.652 nan 8.190 nan 0.000 0.433 279 I N 2.704 123.176 120.570 -0.164 0.000 2.336 279 I HA 0.760 4.959 4.170 0.049 0.000 0.292 279 I C 0.526 176.548 176.117 -0.158 0.000 0.991 279 I CA -0.475 60.654 61.300 -0.284 0.000 1.227 279 I CB 1.691 39.364 38.000 -0.544 0.000 1.366 279 I HN 0.996 nan 8.210 nan 0.000 0.466 280 A N 7.118 129.883 122.820 -0.091 0.000 2.304 280 A HA 0.753 5.102 4.320 0.049 0.000 0.323 280 A C -1.093 176.507 177.584 0.026 0.000 1.195 280 A CA -0.464 51.592 52.037 0.031 0.000 0.826 280 A CB 1.220 20.316 19.000 0.160 0.000 1.184 280 A HN 0.590 nan 8.150 nan 0.000 0.496 281 L N 3.583 124.838 121.223 0.053 0.000 2.343 281 L HA 0.649 5.019 4.340 0.049 0.000 0.278 281 L C -1.196 175.751 176.870 0.129 0.000 0.996 281 L CA -0.270 54.608 54.840 0.063 0.000 0.831 281 L CB 1.750 43.830 42.059 0.035 0.000 1.232 281 L HN 0.353 nan 8.230 nan 0.000 0.413 282 V N 5.040 125.039 119.914 0.140 0.000 2.328 282 V HA 0.474 4.624 4.120 0.049 0.000 0.278 282 V C -0.313 175.883 176.094 0.170 0.000 1.021 282 V CA -0.501 61.899 62.300 0.167 0.000 0.838 282 V CB 1.113 33.013 31.823 0.129 0.000 0.999 282 V HN 0.850 nan 8.190 nan 0.000 0.447 283 N N 3.825 122.658 118.700 0.221 0.000 2.407 283 N HA 0.279 5.048 4.740 0.049 0.000 0.277 283 N C -0.491 175.145 175.510 0.211 0.000 0.995 283 N CA -0.491 52.693 53.050 0.224 0.000 0.903 283 N CB 1.292 39.908 38.487 0.214 0.000 1.218 283 N HN 0.612 nan 8.380 nan 0.000 0.487 284 N N 3.636 122.424 118.700 0.146 0.000 2.442 284 N HA 0.091 4.860 4.740 0.049 0.000 0.265 284 N C 0.430 176.007 175.510 0.111 0.000 1.138 284 N CA 0.087 53.211 53.050 0.123 0.000 0.956 284 N CB 0.458 38.974 38.487 0.048 0.000 1.067 284 N HN 0.653 nan 8.380 nan 0.000 0.474 285 L N 2.529 123.827 121.223 0.125 0.000 2.610 285 L HA 0.211 4.580 4.340 0.049 0.000 0.232 285 L C 1.454 178.373 176.870 0.081 0.000 1.149 285 L CA 0.673 55.569 54.840 0.094 0.000 0.872 285 L CB -0.244 41.862 42.059 0.079 0.000 0.992 285 L HN 0.918 nan 8.230 nan 0.000 0.447 286 G N -1.285 107.556 108.800 0.069 0.000 3.505 286 G HA2 -0.099 3.890 3.960 0.049 0.000 0.210 286 G HA3 -0.099 3.890 3.960 0.049 0.000 0.210 286 G C 0.590 175.511 174.900 0.036 0.000 1.047 286 G CA 0.082 45.211 45.100 0.048 0.000 0.884 286 G HN 0.192 nan 8.290 nan 0.000 0.434 287 A N 0.760 123.606 122.820 0.042 0.000 2.606 287 A HA 0.659 5.008 4.320 0.049 0.000 0.290 287 A C 0.498 178.101 177.584 0.032 0.000 1.174 287 A CA 0.876 52.930 52.037 0.029 0.000 0.958 287 A CB 0.231 19.242 19.000 0.020 0.000 1.194 287 A HN 0.360 nan 8.150 nan 0.000 0.526 288 T N 3.894 118.477 114.554 0.048 0.000 2.744 288 T HA 0.447 4.826 4.350 0.049 0.000 0.291 288 T C -2.668 172.046 174.700 0.023 0.000 0.957 288 T CA -1.008 61.122 62.100 0.049 0.000 1.002 288 T CB 1.139 70.063 68.868 0.094 0.000 0.919 288 T HN 0.195 nan 8.240 nan 0.000 0.468 289 P HA 0.060 nan 4.420 nan 0.000 0.266 289 P C 0.950 178.256 177.300 0.010 0.000 1.195 289 P CA -0.453 62.657 63.100 0.018 0.000 0.768 289 P CB 0.684 32.399 31.700 0.025 0.000 0.838 290 L N 3.614 124.846 121.223 0.016 0.000 2.127 290 L HA -0.245 4.124 4.340 0.049 0.000 0.211 290 L C 2.436 179.348 176.870 0.070 0.000 1.089 290 L CA 2.512 57.355 54.840 0.006 0.000 0.757 290 L CB -1.245 40.842 42.059 0.046 0.000 0.899 290 L HN 0.478 nan 8.230 nan 0.000 0.434 291 S N -1.323 114.445 115.700 0.114 0.000 2.370 291 S HA -0.259 4.240 4.470 0.049 0.000 0.226 291 S C 1.799 176.469 174.600 0.117 0.000 1.033 291 S CA 1.477 59.773 58.200 0.159 0.000 1.011 291 S CB -0.767 62.491 63.200 0.097 0.000 0.852 291 S HN 0.643 nan 8.310 nan 0.000 0.457 292 E N 1.179 121.403 120.200 0.040 0.000 2.204 292 E HA 0.046 4.425 4.350 0.049 0.000 0.194 292 E C 2.035 178.577 176.600 -0.096 0.000 0.989 292 E CA 0.900 57.293 56.400 -0.010 0.000 0.824 292 E CB -0.338 29.352 29.700 -0.017 0.000 0.756 292 E HN 0.516 nan 8.360 nan 0.000 0.477 293 L N -0.190 120.956 121.223 -0.129 0.000 2.141 293 L HA -0.170 4.199 4.340 0.049 0.000 0.209 293 L C 1.956 178.729 176.870 -0.161 0.000 1.094 293 L CA 1.170 55.874 54.840 -0.227 0.000 0.763 293 L CB -0.344 41.564 42.059 -0.252 0.000 0.908 293 L HN 0.234 nan 8.230 nan 0.000 0.437 294 Y N -0.240 120.061 120.300 0.001 0.000 2.337 294 Y HA -0.073 4.510 4.550 0.054 0.000 0.293 294 Y C 2.592 178.530 175.900 0.064 0.000 1.123 294 Y CA 0.745 58.877 58.100 0.053 0.000 1.201 294 Y CB -0.384 38.095 38.460 0.032 0.000 1.011 294 Y HN 0.132 nan 8.280 nan 0.000 0.545 295 G N -0.258 108.638 108.800 0.160 0.000 2.446 295 G HA2 -0.252 3.737 3.960 0.049 0.000 0.217 295 G HA3 -0.252 3.737 3.960 0.049 0.000 0.217 295 G C 1.739 176.658 174.900 0.032 0.000 1.168 295 G CA 1.408 46.554 45.100 0.078 0.000 0.771 295 G HN 0.236 nan 8.290 nan 0.000 0.551 296 V N -0.122 119.770 119.914 -0.038 0.000 2.255 296 V HA -0.253 3.897 4.120 0.049 0.000 0.247 296 V C 2.307 178.411 176.094 0.017 0.000 1.051 296 V CA 2.007 64.261 62.300 -0.078 0.000 1.018 296 V CB -0.768 30.873 31.823 -0.303 0.000 0.641 296 V HN 0.462 nan 8.190 nan 0.000 0.445 297 Y N 1.620 121.899 120.300 -0.035 0.000 2.165 297 Y HA -0.309 4.268 4.550 0.046 0.000 0.286 297 Y C 2.522 178.433 175.900 0.018 0.000 1.155 297 Y CA 2.160 60.266 58.100 0.009 0.000 1.164 297 Y CB -0.528 37.960 38.460 0.046 0.000 0.978 297 Y HN 0.404 nan 8.280 nan 0.000 0.513 298 N N 0.047 118.777 118.700 0.049 0.000 2.061 298 N HA -0.250 4.519 4.740 0.049 0.000 0.193 298 N C 1.971 177.405 175.510 -0.127 0.000 1.030 298 N CA 1.724 54.754 53.050 -0.032 0.000 0.856 298 N CB -0.286 38.223 38.487 0.036 0.000 1.023 298 N HN 0.191 nan 8.380 nan 0.000 0.424 299 R N 0.109 120.548 120.500 -0.102 0.000 2.073 299 R HA 0.060 4.429 4.340 0.049 0.000 0.229 299 R C 2.031 178.209 176.300 -0.203 0.000 1.120 299 R CA 0.836 56.864 56.100 -0.119 0.000 0.967 299 R CB -1.161 29.104 30.300 -0.059 0.000 0.862 299 R HN 0.357 nan 8.270 nan 0.000 0.436 300 L N 0.769 121.867 121.223 -0.208 0.000 2.043 300 L HA -0.193 4.176 4.340 0.049 0.000 0.212 300 L C 2.037 178.680 176.870 -0.378 0.000 1.075 300 L CA 2.709 57.386 54.840 -0.271 0.000 0.752 300 L CB -1.123 40.838 42.059 -0.165 0.000 0.891 300 L HN 0.556 nan 8.230 nan 0.000 0.432 301 T N -5.563 108.723 114.554 -0.446 0.000 2.821 301 T HA -0.150 4.230 4.350 0.049 0.000 0.267 301 T C 1.785 176.327 174.700 -0.264 0.000 1.046 301 T CA 1.603 63.478 62.100 -0.375 0.000 1.139 301 T CB -1.050 67.587 68.868 -0.384 0.000 0.871 301 T HN 0.346 nan 8.240 nan 0.000 0.454 302 T N 1.679 116.086 114.554 -0.246 0.000 2.708 302 T HA -0.031 4.348 4.350 0.049 0.000 0.266 302 T C 2.249 176.798 174.700 -0.251 0.000 1.037 302 T CA 0.882 62.864 62.100 -0.196 0.000 1.146 302 T CB -0.177 68.595 68.868 -0.160 0.000 0.865 302 T HN 0.215 nan 8.240 nan 0.000 0.435 303 R N 0.685 120.948 120.500 -0.396 0.000 2.075 303 R HA 0.047 4.416 4.340 0.049 0.000 0.232 303 R C 2.755 178.658 176.300 -0.662 0.000 1.126 303 R CA 0.726 56.441 56.100 -0.642 0.000 0.963 303 R CB -1.521 28.120 30.300 -1.099 0.000 0.858 303 R HN 0.410 nan 8.270 nan 0.000 0.435 304 C N 0.613 119.590 119.300 -0.537 0.000 2.413 304 C HA -0.113 4.376 4.460 0.049 0.000 0.276 304 C C 2.789 177.741 174.990 -0.064 0.000 1.248 304 C CA 0.759 59.690 59.018 -0.145 0.000 1.742 304 C CB -0.792 26.907 27.740 -0.068 0.000 2.017 304 C HN 0.542 nan 8.230 nan 0.000 0.481 305 Q N 0.061 119.795 119.800 -0.110 0.000 2.084 305 Q HA -0.238 4.131 4.340 0.049 0.000 0.202 305 Q C 2.259 178.232 176.000 -0.046 0.000 0.978 305 Q CA 1.567 57.331 55.803 -0.066 0.000 0.844 305 Q CB -0.132 28.560 28.738 -0.077 0.000 0.898 305 Q HN 0.696 nan 8.270 nan 0.000 0.426 306 Q N -0.772 118.987 119.800 -0.069 0.000 2.170 306 Q HA -0.107 4.262 4.340 0.049 0.000 0.203 306 Q C 1.581 177.585 176.000 0.007 0.000 0.976 306 Q CA 1.265 57.044 55.803 -0.040 0.000 0.858 306 Q CB 0.000 28.700 28.738 -0.063 0.000 0.907 306 Q HN 0.384 nan 8.270 nan 0.000 0.433 307 A N -0.290 122.558 122.820 0.046 0.000 2.251 307 A HA 0.323 4.672 4.320 0.049 0.000 0.209 307 A C 1.386 179.012 177.584 0.070 0.000 1.187 307 A CA 0.614 52.718 52.037 0.112 0.000 0.823 307 A CB -0.256 18.915 19.000 0.285 0.000 0.846 307 A HN 0.428 nan 8.150 nan 0.000 0.486 308 G N -0.717 108.105 108.800 0.037 0.000 2.160 308 G HA2 -0.231 3.758 3.960 0.049 0.000 0.251 308 G HA3 -0.231 3.758 3.960 0.049 0.000 0.251 308 G C 0.002 174.917 174.900 0.026 0.000 1.008 308 G CA 0.460 45.573 45.100 0.022 0.000 0.724 308 G HN 0.520 nan 8.290 nan 0.000 0.514 309 L N 0.972 122.222 121.223 0.045 0.000 2.292 309 L HA 0.519 4.888 4.340 0.049 0.000 0.284 309 L C 0.526 177.406 176.870 0.017 0.000 1.065 309 L CA -0.593 54.271 54.840 0.039 0.000 0.806 309 L CB 1.386 43.492 42.059 0.080 0.000 1.175 309 L HN 0.065 nan 8.230 nan 0.000 0.431 310 T N 3.879 118.437 114.554 0.006 0.000 2.744 310 T HA 0.474 4.853 4.350 0.049 0.000 0.291 310 T C 0.226 174.923 174.700 -0.006 0.000 0.957 310 T CA -0.326 61.772 62.100 -0.004 0.000 1.002 310 T CB 0.788 69.652 68.868 -0.006 0.000 0.919 310 T HN 0.294 nan 8.240 nan 0.000 0.468 311 I N 3.730 124.296 120.570 -0.006 0.000 2.322 311 I HA 0.146 4.345 4.170 0.049 0.000 0.292 311 I C 1.321 177.433 176.117 -0.008 0.000 1.060 311 I CA -0.295 61.005 61.300 0.001 0.000 1.309 311 I CB 0.888 38.911 38.000 0.037 0.000 1.415 311 I HN 0.697 nan 8.210 nan 0.000 0.492 312 E N 5.614 125.784 120.200 -0.051 0.000 2.216 312 E HA 0.141 4.520 4.350 0.049 0.000 0.192 312 E C 0.385 176.923 176.600 -0.103 0.000 0.973 312 E CA 0.551 56.911 56.400 -0.066 0.000 0.851 312 E CB 0.548 30.201 29.700 -0.078 0.000 0.804 312 E HN 0.520 nan 8.360 nan 0.000 0.477 313 R N 0.880 121.268 120.500 -0.187 0.000 2.799 313 R HA 0.405 4.774 4.340 0.049 0.000 0.270 313 R C -0.574 175.599 176.300 -0.213 0.000 1.010 313 R CA -0.721 55.226 56.100 -0.255 0.000 0.916 313 R CB 1.431 31.365 30.300 -0.611 0.000 1.228 313 R HN 0.145 nan 8.270 nan 0.000 0.469 314 N N -0.379 118.230 118.700 -0.150 0.000 2.525 314 N HA 0.598 5.367 4.740 0.049 0.000 0.270 314 N C -1.394 174.082 175.510 -0.058 0.000 1.321 314 N CA -0.845 52.139 53.050 -0.110 0.000 0.797 314 N CB 1.711 40.113 38.487 -0.142 0.000 1.529 314 N HN 0.382 nan 8.380 nan 0.000 0.491 315 L N 0.582 121.779 121.223 -0.042 0.000 2.408 315 L HA 0.626 4.995 4.340 0.049 0.000 0.268 315 L C -1.164 175.710 176.870 0.007 0.000 0.986 315 L CA -0.855 53.980 54.840 -0.008 0.000 0.820 315 L CB 1.740 43.725 42.059 -0.123 0.000 1.303 315 L HN 0.577 nan 8.230 nan 0.000 0.411 316 I N 2.144 122.759 120.570 0.074 0.000 2.534 316 I HA 0.810 5.009 4.170 0.049 0.000 0.288 316 I C 0.208 176.427 176.117 0.171 0.000 1.077 316 I CA -0.398 60.906 61.300 0.007 0.000 1.051 316 I CB 1.995 39.796 38.000 -0.331 0.000 1.234 316 I HN 0.764 nan 8.210 nan 0.000 0.425 317 G N 4.027 112.924 108.800 0.163 0.000 2.339 317 G HA2 0.352 4.341 3.960 0.049 0.000 0.275 317 G HA3 0.352 4.341 3.960 0.049 0.000 0.275 317 G C -1.606 173.257 174.900 -0.063 0.000 1.323 317 G CA -0.209 44.898 45.100 0.011 0.000 0.927 317 G HN 0.794 nan 8.290 nan 0.000 0.486 318 A N -0.224 122.417 122.820 -0.298 0.000 2.798 318 A HA 0.694 5.043 4.320 0.049 0.000 0.316 318 A C 0.125 177.497 177.584 -0.352 0.000 1.506 318 A CA -0.154 51.756 52.037 -0.212 0.000 1.162 318 A CB -0.506 18.407 19.000 -0.145 0.000 1.138 318 A HN 0.782 nan 8.150 nan 0.000 0.532 319 Y N 0.433 120.805 120.300 0.120 0.000 2.498 319 Y HA 0.195 4.766 4.550 0.035 0.000 0.259 319 Y C 1.083 177.097 175.900 0.191 0.000 1.086 319 Y CA 0.062 58.277 58.100 0.193 0.000 1.287 319 Y CB 1.000 39.587 38.460 0.211 0.000 1.146 319 Y HN 0.624 nan 8.280 nan 0.000 0.523 320 C N 2.359 121.799 119.300 0.233 0.000 3.078 320 C HA 0.528 5.017 4.460 0.049 0.000 0.320 320 C C 0.137 175.191 174.990 0.107 0.000 1.039 320 C CA -0.466 58.645 59.018 0.155 0.000 1.386 320 C CB -1.391 26.429 27.740 0.133 0.000 1.836 320 C HN 0.419 nan 8.230 nan 0.000 0.514 321 T N 0.979 115.589 114.554 0.094 0.000 2.897 321 T HA 0.641 5.020 4.350 0.049 0.000 0.278 321 T C 0.220 174.997 174.700 0.127 0.000 0.981 321 T CA -0.395 61.760 62.100 0.091 0.000 0.973 321 T CB 1.694 70.603 68.868 0.068 0.000 1.092 321 T HN 0.869 nan 8.240 nan 0.000 0.543 322 S N 1.175 116.964 115.700 0.149 0.000 2.128 322 S HA 0.458 4.957 4.470 0.049 0.000 0.157 322 S C 0.588 175.356 174.600 0.280 0.000 1.650 322 S CA -0.665 57.683 58.200 0.247 0.000 1.269 322 S CB -1.674 61.615 63.200 0.149 0.000 1.227 322 S HN 0.844 nan 8.310 nan 0.000 0.405 323 L N 0.942 122.291 121.223 0.210 0.000 5.154 323 L HA -0.313 4.057 4.340 0.049 0.000 0.053 323 L C 0.881 177.800 176.870 0.080 0.000 3.137 323 L CA 1.900 56.802 54.840 0.103 0.000 1.466 323 L CB -0.882 41.218 42.059 0.068 0.000 2.980 323 L HN 0.653 nan 8.230 nan 0.000 0.938 324 D N -0.299 120.146 120.400 0.074 0.000 2.501 324 D HA 0.190 4.860 4.640 0.049 0.000 0.226 324 D C 0.503 176.835 176.300 0.054 0.000 1.198 324 D CA -0.151 53.879 54.000 0.049 0.000 0.830 324 D CB 0.139 40.955 40.800 0.026 0.000 1.014 324 D HN 0.419 nan 8.370 nan 0.000 0.496 325 M N 1.101 120.751 119.600 0.083 0.000 2.245 325 M HA 0.010 4.519 4.480 0.049 0.000 0.335 325 M C -0.537 175.794 176.300 0.051 0.000 1.155 325 M CA 0.792 56.137 55.300 0.076 0.000 1.055 325 M CB 0.497 33.166 32.600 0.115 0.000 1.670 325 M HN -0.164 nan 8.290 nan 0.000 0.447 326 T N 4.624 119.192 114.554 0.024 0.000 2.811 326 T HA 0.637 5.017 4.350 0.049 0.000 0.309 326 T C 0.133 174.854 174.700 0.035 0.000 1.005 326 T CA -0.072 62.040 62.100 0.020 0.000 0.955 326 T CB 0.401 69.257 68.868 -0.020 0.000 0.970 326 T HN 0.924 nan 8.240 nan 0.000 0.496 327 G N 2.470 111.322 108.800 0.087 0.000 2.325 327 G HA2 0.561 4.550 3.960 0.049 0.000 0.295 327 G HA3 0.561 4.550 3.960 0.049 0.000 0.295 327 G C -1.923 173.113 174.900 0.227 0.000 1.274 327 G CA -0.827 44.339 45.100 0.111 0.000 0.857 327 G HN 0.651 nan 8.290 nan 0.000 0.499 328 F N -1.226 118.746 119.950 0.036 0.000 2.831 328 F HA 0.900 5.454 4.527 0.044 0.000 0.318 328 F C -0.340 175.481 175.800 0.036 0.000 1.174 328 F CA -0.612 57.413 58.000 0.041 0.000 0.918 328 F CB 1.537 40.568 39.000 0.051 0.000 1.364 328 F HN 1.252 nan 8.300 nan 0.000 0.475 329 S N 0.432 116.238 115.700 0.176 0.000 2.588 329 S HA 0.830 5.329 4.470 0.049 0.000 0.275 329 S C -1.576 173.147 174.600 0.206 0.000 1.130 329 S CA -0.760 57.462 58.200 0.038 0.000 0.855 329 S CB 1.911 65.107 63.200 -0.007 0.000 1.116 329 S HN 0.826 nan 8.310 nan 0.000 0.472 330 I N 1.459 122.109 120.570 0.132 0.000 2.433 330 I HA 0.497 4.696 4.170 0.049 0.000 0.292 330 I C -0.664 175.512 176.117 0.097 0.000 1.001 330 I CA -0.317 61.083 61.300 0.167 0.000 1.119 330 I CB 2.421 40.547 38.000 0.210 0.000 1.289 330 I HN 0.710 nan 8.210 nan 0.000 0.438 331 T N 7.046 121.658 114.554 0.097 0.000 2.841 331 T HA 0.594 4.974 4.350 0.049 0.000 0.285 331 T C -0.515 174.226 174.700 0.068 0.000 0.991 331 T CA -0.478 61.662 62.100 0.065 0.000 0.966 331 T CB 1.194 70.088 68.868 0.043 0.000 0.962 331 T HN 0.247 nan 8.240 nan 0.000 0.438 332 L N 3.693 124.962 121.223 0.077 0.000 2.346 332 L HA 0.726 5.095 4.340 0.049 0.000 0.276 332 L C -1.052 175.865 176.870 0.078 0.000 1.006 332 L CA -1.175 53.706 54.840 0.068 0.000 0.817 332 L CB 1.781 43.882 42.059 0.070 0.000 1.272 332 L HN 0.368 nan 8.230 nan 0.000 0.421 333 L N 3.837 125.073 121.223 0.021 0.000 2.376 333 L HA 0.425 4.794 4.340 0.049 0.000 0.275 333 L C -0.326 176.543 176.870 -0.001 0.000 0.987 333 L CA -0.386 54.459 54.840 0.010 0.000 0.828 333 L CB 1.582 43.618 42.059 -0.040 0.000 1.249 333 L HN 0.476 nan 8.230 nan 0.000 0.409 334 K N 4.719 125.138 120.400 0.033 0.000 2.379 334 K HA 0.571 4.920 4.320 0.049 0.000 0.284 334 K C -0.762 175.838 176.600 -0.001 0.000 1.044 334 K CA -0.252 56.046 56.287 0.019 0.000 0.974 334 K CB 0.605 33.131 32.500 0.044 0.000 0.962 334 K HN 0.629 nan 8.250 nan 0.000 0.474 335 V N 0.392 120.298 119.914 -0.013 0.000 3.160 335 V HA 0.665 4.814 4.120 0.049 0.000 0.310 335 V C -1.341 174.750 176.094 -0.005 0.000 1.181 335 V CA -0.809 61.483 62.300 -0.014 0.000 1.047 335 V CB 2.020 33.816 31.823 -0.045 0.000 1.068 335 V HN 1.002 nan 8.190 nan 0.000 0.441 336 D N -1.161 119.242 120.400 0.006 0.000 2.812 336 D HA 0.394 5.063 4.640 0.049 0.000 0.318 336 D C 0.273 176.585 176.300 0.020 0.000 1.234 336 D CA -0.246 53.760 54.000 0.010 0.000 0.989 336 D CB 0.383 41.190 40.800 0.012 0.000 1.442 336 D HN 0.343 nan 8.370 nan 0.000 0.537 337 D N -0.357 120.056 120.400 0.022 0.000 2.116 337 D HA -0.142 4.527 4.640 0.049 0.000 0.193 337 D C 1.496 177.821 176.300 0.043 0.000 0.998 337 D CA 1.577 55.595 54.000 0.030 0.000 0.836 337 D CB -0.040 40.775 40.800 0.025 0.000 0.951 337 D HN 0.447 nan 8.370 nan 0.000 0.449 338 E N -0.270 119.953 120.200 0.039 0.000 2.118 338 E HA -0.113 4.266 4.350 0.049 0.000 0.195 338 E C 2.149 178.788 176.600 0.064 0.000 0.992 338 E CA 1.453 57.880 56.400 0.046 0.000 0.804 338 E CB -0.386 29.335 29.700 0.036 0.000 0.741 338 E HN 0.301 nan 8.360 nan 0.000 0.458 339 T N 0.413 115.005 114.554 0.065 0.000 2.904 339 T HA -0.003 4.376 4.350 0.049 0.000 0.267 339 T C 1.902 176.687 174.700 0.142 0.000 1.059 339 T CA 0.575 62.730 62.100 0.091 0.000 1.137 339 T CB -0.142 68.765 68.868 0.065 0.000 0.879 339 T HN 0.054 nan 8.240 nan 0.000 0.467 340 L N 0.800 122.090 121.223 0.111 0.000 2.141 340 L HA -0.001 4.368 4.340 0.049 0.000 0.209 340 L C 3.071 180.057 176.870 0.193 0.000 1.094 340 L CA 0.978 55.906 54.840 0.147 0.000 0.763 340 L CB -0.647 41.455 42.059 0.071 0.000 0.908 340 L HN 0.282 nan 8.230 nan 0.000 0.437 341 A N 0.189 123.089 122.820 0.133 0.000 1.898 341 A HA -0.138 4.211 4.320 0.049 0.000 0.216 341 A C 2.204 179.870 177.584 0.135 0.000 1.181 341 A CA 1.237 53.344 52.037 0.117 0.000 0.620 341 A CB -0.574 18.473 19.000 0.078 0.000 0.819 341 A HN 0.356 nan 8.150 nan 0.000 0.442 342 L N -1.752 119.557 121.223 0.144 0.000 2.141 342 L HA -0.169 4.200 4.340 0.049 0.000 0.209 342 L C 2.545 179.529 176.870 0.191 0.000 1.094 342 L CA 0.977 55.897 54.840 0.134 0.000 0.763 342 L CB -0.411 41.720 42.059 0.120 0.000 0.908 342 L HN 0.760 nan 8.230 nan 0.000 0.437 343 W N 1.503 122.860 121.300 0.095 0.000 2.381 343 W HA -0.179 4.495 4.660 0.024 0.000 0.301 343 W C 1.582 178.261 176.519 0.268 0.000 1.205 343 W CA 1.422 58.862 57.345 0.158 0.000 1.285 343 W CB 0.057 29.571 29.460 0.090 0.000 1.133 343 W HN 0.245 nan 8.180 nan 0.000 0.521 344 D N 0.788 121.347 120.400 0.265 0.000 2.317 344 D HA 0.033 4.703 4.640 0.049 0.000 0.211 344 D C 1.052 177.486 176.300 0.223 0.000 0.966 344 D CA 0.705 54.817 54.000 0.187 0.000 0.876 344 D CB -0.449 40.434 40.800 0.139 0.000 0.927 344 D HN -0.063 nan 8.370 nan 0.000 0.519 345 A N 1.909 124.818 122.820 0.147 0.000 2.507 345 A HA 0.226 4.576 4.320 0.049 0.000 0.235 345 A C -2.170 175.413 177.584 -0.002 0.000 1.070 345 A CA -0.677 51.401 52.037 0.067 0.000 0.768 345 A CB -0.247 18.764 19.000 0.018 0.000 1.011 345 A HN -0.062 nan 8.150 nan 0.000 0.502 346 P HA 0.293 nan 4.420 nan 0.000 0.269 346 P C -0.718 176.238 177.300 -0.574 0.000 1.209 346 P CA 0.056 62.986 63.100 -0.283 0.000 0.776 346 P CB 0.812 32.417 31.700 -0.158 0.000 0.876 347 V N 3.841 123.164 119.914 -0.985 0.000 2.733 347 V HA 0.399 4.548 4.120 0.049 0.000 0.306 347 V C -1.470 174.079 176.094 -0.908 0.000 1.084 347 V CA -0.429 61.334 62.300 -0.895 0.000 0.905 347 V CB 1.628 32.801 31.823 -1.084 0.000 1.010 347 V HN 0.537 nan 8.190 nan 0.000 0.424 348 H N 4.919 123.842 119.070 -0.244 0.000 2.569 348 H HA 0.492 5.078 4.556 0.050 0.000 0.247 348 H C -0.120 175.138 175.328 -0.116 0.000 1.346 348 H CA 0.233 56.189 56.048 -0.152 0.000 1.502 348 H CB 1.387 31.092 29.762 -0.096 0.000 1.512 348 H HN 0.859 nan 8.280 nan 0.000 0.502 349 T N -1.524 113.007 114.554 -0.040 0.000 2.901 349 T HA 0.302 4.682 4.350 0.049 0.000 0.293 349 T C -2.026 172.625 174.700 -0.082 0.000 1.084 349 T CA -2.250 59.818 62.100 -0.053 0.000 1.008 349 T CB 2.835 71.688 68.868 -0.026 0.000 1.170 349 T HN -0.099 nan 8.240 nan 0.000 0.509 350 P HA -0.082 nan 4.420 nan 0.000 0.217 350 P C 1.276 178.510 177.300 -0.110 0.000 1.151 350 P CA 1.856 64.790 63.100 -0.276 0.000 0.849 350 P CB -0.101 31.256 31.700 -0.572 0.000 0.787 351 A N -2.456 120.310 122.820 -0.089 0.000 2.085 351 A HA 0.222 4.571 4.320 0.049 0.000 0.208 351 A C 0.841 178.537 177.584 0.187 0.000 1.191 351 A CA 0.462 52.511 52.037 0.021 0.000 0.799 351 A CB -0.061 18.889 19.000 -0.084 0.000 0.877 351 A HN 0.099 nan 8.150 nan 0.000 0.473 352 L N 0.479 121.763 121.223 0.101 0.000 2.441 352 L HA 0.450 4.819 4.340 0.049 0.000 0.270 352 L C -1.303 175.448 176.870 -0.199 0.000 0.973 352 L CA -0.608 54.224 54.840 -0.012 0.000 0.842 352 L CB 2.030 43.984 42.059 -0.175 0.000 1.239 352 L HN 0.238 nan 8.230 nan 0.000 0.406 353 N N 3.543 122.182 118.700 -0.102 0.000 2.500 353 N HA 0.655 5.424 4.740 0.049 0.000 0.291 353 N C -1.738 173.824 175.510 0.087 0.000 1.092 353 N CA -0.406 52.590 53.050 -0.090 0.000 0.890 353 N CB 1.599 40.130 38.487 0.073 0.000 1.466 353 N HN 0.480 nan 8.380 nan 0.000 0.507 354 W N 3.097 124.320 121.300 -0.129 0.000 3.057 354 W HA 0.753 5.439 4.660 0.043 0.000 0.328 354 W C -0.050 176.372 176.519 -0.161 0.000 1.232 354 W CA -0.426 56.859 57.345 -0.100 0.000 1.187 354 W CB -0.004 29.399 29.460 -0.094 0.000 1.417 354 W HN 0.806 nan 8.180 nan 0.000 0.569 355 G N 1.481 110.461 108.800 0.300 0.000 2.796 355 G HA2 0.059 4.048 3.960 0.049 0.000 0.571 355 G HA3 0.059 4.048 3.960 0.049 0.000 0.571 355 G C -0.324 174.694 174.900 0.198 0.000 1.370 355 G CA -0.264 44.954 45.100 0.198 0.000 0.856 355 G HN 1.166 nan 8.290 nan 0.000 0.538 356 K N 0.000 120.502 120.400 0.169 0.000 2.780 356 K HA 0.000 4.349 4.320 0.049 0.000 0.191 356 K CA 0.000 56.388 56.287 0.168 0.000 0.838 356 K CB 0.000 32.560 32.500 0.100 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543