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 1sd1_1_A DATA FIRST_RESID 9 DATA SEQUENCE AVKIGIIGGT GLDDPEILEG RTEKYVDTPF GKPSDALILG KIKNVDCVLL DATA SEQUENCE ARHGRQHTIM PSKVNYQANI WALKEEGCTH VIVTTACGSL REEIQPGDIV DATA SEQUENCE IIDQFIDRTT MRPQSFYDGS HSCARGVCHI PMAEPFCPKT REVLIETAKK DATA SEQUENCE LGLRCHSKGT MVTIEGPRFS SRAESFMFRT WGADVINMTT VPEVVLAKEA DATA SEQUENCE GICYASIAMA TDYDCWXXXX XAVSVDRVLK TLKENANKAK SLLLTTIPQI DATA SEQUENCE GSTEWSETLH NLKNMAQFSV LLP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.611 177.584 0.046 0.000 1.274 9 A CA 0.000 52.066 52.037 0.049 0.000 0.836 9 A CB 0.000 19.016 19.000 0.027 0.000 0.831 10 V N -0.814 119.107 119.914 0.013 0.000 3.046 10 V HA 0.963 5.083 4.120 -0.000 0.000 0.316 10 V C -0.439 175.627 176.094 -0.046 0.000 1.104 10 V CA -0.903 61.384 62.300 -0.022 0.000 1.006 10 V CB 1.993 33.730 31.823 -0.143 0.000 1.058 10 V HN 1.173 nan 8.190 nan 0.000 0.440 11 K N 2.559 122.936 120.400 -0.038 0.000 2.565 11 K HA 0.579 4.899 4.320 -0.000 0.000 0.249 11 K C -1.700 174.871 176.600 -0.048 0.000 0.958 11 K CA -0.733 55.526 56.287 -0.047 0.000 0.806 11 K CB 1.758 34.238 32.500 -0.033 0.000 1.194 11 K HN 0.742 nan 8.250 nan 0.000 0.434 12 I N 3.595 124.118 120.570 -0.079 0.000 2.304 12 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 12 I C 0.860 176.948 176.117 -0.049 0.000 1.018 12 I CA -0.366 60.887 61.300 -0.077 0.000 1.260 12 I CB 0.574 38.496 38.000 -0.130 0.000 1.390 12 I HN 0.712 nan 8.210 nan 0.000 0.475 13 G N 7.196 115.980 108.800 -0.028 0.000 2.372 13 G HA2 0.648 4.607 3.960 -0.000 0.000 0.283 13 G HA3 0.648 4.607 3.960 -0.000 0.000 0.283 13 G C -0.429 174.454 174.900 -0.028 0.000 1.177 13 G CA -0.393 44.694 45.100 -0.022 0.000 0.842 13 G HN 0.547 nan 8.290 nan 0.000 0.503 14 I N 2.405 122.958 120.570 -0.029 0.000 2.439 14 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 14 I C -0.453 175.651 176.117 -0.021 0.000 1.021 14 I CA -0.501 60.779 61.300 -0.033 0.000 1.091 14 I CB 2.056 40.035 38.000 -0.035 0.000 1.242 14 I HN 0.226 nan 8.210 nan 0.000 0.439 15 I N 5.539 126.101 120.570 -0.014 0.000 2.312 15 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 15 I C 0.788 176.905 176.117 0.001 0.000 1.008 15 I CA -0.306 60.993 61.300 -0.002 0.000 1.226 15 I CB 1.406 39.423 38.000 0.028 0.000 1.371 15 I HN 0.609 nan 8.210 nan 0.000 0.468 16 G N 4.321 113.122 108.800 0.001 0.000 2.338 16 G HA2 0.536 4.496 3.960 -0.000 0.000 0.298 16 G HA3 0.536 4.496 3.960 -0.000 0.000 0.298 16 G C 0.204 175.135 174.900 0.050 0.000 1.140 16 G CA -0.306 44.808 45.100 0.022 0.000 0.860 16 G HN 0.710 nan 8.290 nan 0.000 0.470 17 G N 0.294 109.146 108.800 0.086 0.000 2.510 17 G HA2 0.457 4.417 3.960 -0.000 0.000 0.280 17 G HA3 0.457 4.417 3.960 -0.000 0.000 0.280 17 G C 0.294 175.316 174.900 0.203 0.000 1.386 17 G CA -0.402 44.795 45.100 0.161 0.000 1.047 17 G HN 0.649 nan 8.290 nan 0.000 0.527 18 T N 0.454 115.166 114.554 0.263 0.000 2.778 18 T HA 0.341 4.691 4.350 -0.000 0.000 0.282 18 T C 1.444 176.231 174.700 0.146 0.000 0.983 18 T CA 1.286 63.539 62.100 0.255 0.000 1.193 18 T CB 0.120 69.108 68.868 0.201 0.000 0.938 18 T HN 1.768 nan 8.240 nan 0.000 0.523 19 G N 3.283 112.160 108.800 0.129 0.000 2.341 19 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 19 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 19 G C 0.313 175.250 174.900 0.062 0.000 1.021 19 G CA 0.115 45.259 45.100 0.073 0.000 0.905 19 G HN 0.773 nan 8.290 nan 0.000 0.508 20 L N -0.283 120.983 121.223 0.071 0.000 3.443 20 L HA 0.285 4.624 4.340 -0.000 0.000 0.339 20 L C -0.388 176.507 176.870 0.042 0.000 1.326 20 L CA 0.109 54.980 54.840 0.051 0.000 0.920 20 L CB 0.723 42.815 42.059 0.056 0.000 1.364 20 L HN 0.285 nan 8.230 nan 0.000 0.612 21 D N -2.408 118.018 120.400 0.043 0.000 2.739 21 D HA 0.151 4.791 4.640 -0.000 0.000 0.335 21 D C -0.362 175.949 176.300 0.019 0.000 1.216 21 D CA -0.402 53.615 54.000 0.028 0.000 0.808 21 D CB 0.632 41.452 40.800 0.034 0.000 1.121 21 D HN -0.073 nan 8.370 nan 0.000 0.499 22 D N 1.766 122.174 120.400 0.013 0.000 2.339 22 D HA 0.145 4.785 4.640 -0.000 0.000 0.241 22 D C -1.025 175.274 176.300 -0.001 0.000 1.183 22 D CA -2.205 51.799 54.000 0.008 0.000 0.859 22 D CB 1.538 42.343 40.800 0.007 0.000 1.067 22 D HN 0.019 nan 8.370 nan 0.000 0.484 23 P HA -0.156 nan 4.420 nan 0.000 0.222 23 P C 0.626 177.919 177.300 -0.011 0.000 1.147 23 P CA 0.730 63.823 63.100 -0.012 0.000 0.790 23 P CB 0.411 32.102 31.700 -0.015 0.000 0.780 24 E N -0.054 120.142 120.200 -0.006 0.000 2.333 24 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 24 E C 1.972 178.568 176.600 -0.008 0.000 1.007 24 E CA 0.315 56.712 56.400 -0.006 0.000 0.845 24 E CB -0.813 28.886 29.700 -0.003 0.000 0.766 24 E HN 0.408 nan 8.360 nan 0.000 0.507 25 I N 0.406 120.971 120.570 -0.009 0.000 2.567 25 I HA -0.145 4.024 4.170 -0.000 0.000 0.257 25 I C 0.435 176.543 176.117 -0.015 0.000 1.184 25 I CA 0.559 61.852 61.300 -0.011 0.000 1.451 25 I CB 0.271 38.264 38.000 -0.012 0.000 1.089 25 I HN -0.063 nan 8.210 nan 0.000 0.441 26 L N 1.276 122.489 121.223 -0.016 0.000 2.331 26 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 26 L C -0.148 176.712 176.870 -0.016 0.000 1.022 26 L CA -0.655 54.173 54.840 -0.019 0.000 0.812 26 L CB 1.512 43.557 42.059 -0.023 0.000 1.257 26 L HN -0.003 nan 8.230 nan 0.000 0.435 27 E N 0.753 120.944 120.200 -0.015 0.000 2.227 27 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 27 E C 0.245 176.837 176.600 -0.013 0.000 0.990 27 E CA -0.350 56.042 56.400 -0.013 0.000 0.856 27 E CB 1.709 31.402 29.700 -0.011 0.000 1.159 27 E HN 0.828 nan 8.360 nan 0.000 0.401 28 G N 2.464 111.257 108.800 -0.011 0.000 2.350 28 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.298 28 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.298 28 G C -0.017 174.875 174.900 -0.014 0.000 1.037 28 G CA 0.356 45.449 45.100 -0.011 0.000 1.074 28 G HN 0.367 nan 8.290 nan 0.000 0.511 29 R N -0.227 120.265 120.500 -0.015 0.000 2.594 29 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 29 R C -0.145 176.143 176.300 -0.019 0.000 1.074 29 R CA 0.355 56.444 56.100 -0.019 0.000 1.105 29 R CB 0.772 31.059 30.300 -0.020 0.000 1.008 29 R HN 0.203 nan 8.270 nan 0.000 0.472 30 T N 1.461 115.999 114.554 -0.026 0.000 3.237 30 T HA 0.088 4.438 4.350 -0.000 0.000 0.319 30 T C -0.990 173.684 174.700 -0.044 0.000 1.037 30 T CA -0.735 61.349 62.100 -0.026 0.000 1.048 30 T CB 1.743 70.600 68.868 -0.019 0.000 1.081 30 T HN 0.539 nan 8.240 nan 0.000 0.455 31 E N 2.440 122.609 120.200 -0.052 0.000 2.354 31 E HA 0.398 4.748 4.350 -0.000 0.000 0.269 31 E C -0.505 176.036 176.600 -0.098 0.000 1.036 31 E CA -0.495 55.843 56.400 -0.104 0.000 0.876 31 E CB 0.660 30.294 29.700 -0.109 0.000 1.009 31 E HN 0.458 nan 8.360 nan 0.000 0.416 32 K N 4.389 124.692 120.400 -0.162 0.000 2.652 32 K HA 0.151 4.471 4.320 -0.000 0.000 0.249 32 K C -1.906 174.618 176.600 -0.127 0.000 0.986 32 K CA -0.551 55.684 56.287 -0.088 0.000 0.867 32 K CB 0.611 33.087 32.500 -0.040 0.000 1.201 32 K HN 0.432 nan 8.250 nan 0.000 0.450 33 Y N 2.530 122.836 120.300 0.010 0.000 2.316 33 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 33 Y C 0.547 176.458 175.900 0.018 0.000 1.083 33 Y CA -0.127 57.981 58.100 0.012 0.000 1.206 33 Y CB 1.439 39.904 38.460 0.009 0.000 1.195 33 Y HN 0.331 nan 8.280 nan 0.000 0.497 34 V N -0.252 119.769 119.914 0.178 0.000 3.141 34 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 34 V C -1.185 174.981 176.094 0.120 0.000 1.157 34 V CA -0.838 61.537 62.300 0.125 0.000 1.041 34 V CB 2.502 34.382 31.823 0.095 0.000 1.071 34 V HN 0.617 nan 8.190 nan 0.000 0.441 35 D N 0.147 120.608 120.400 0.100 0.000 2.490 35 D HA 0.789 5.429 4.640 -0.000 0.000 0.232 35 D C -0.839 175.521 176.300 0.100 0.000 1.053 35 D CA 0.258 54.307 54.000 0.083 0.000 0.914 35 D CB 2.721 43.549 40.800 0.047 0.000 1.431 35 D HN 1.180 nan 8.370 nan 0.000 0.483 36 T N -2.000 112.597 114.554 0.072 0.000 2.865 36 T HA 0.489 4.838 4.350 -0.000 0.000 0.294 36 T C -2.335 172.287 174.700 -0.130 0.000 1.119 36 T CA -1.440 60.680 62.100 0.034 0.000 1.007 36 T CB 1.802 70.748 68.868 0.131 0.000 1.225 36 T HN -0.038 nan 8.240 nan 0.000 0.515 37 P HA 0.156 nan 4.420 nan 0.000 0.225 37 P C 0.262 177.238 177.300 -0.540 0.000 1.148 37 P CA 0.708 63.511 63.100 -0.496 0.000 0.779 37 P CB -0.165 31.062 31.700 -0.788 0.000 0.780 38 F N -1.516 118.297 119.950 -0.228 0.000 2.639 38 F HA 0.454 4.981 4.527 -0.000 0.000 0.302 38 F C 1.566 177.346 175.800 -0.034 0.000 1.097 38 F CA 0.373 58.310 58.000 -0.105 0.000 1.294 38 F CB -0.010 38.894 39.000 -0.161 0.000 1.027 38 F HN -0.080 nan 8.300 nan 0.000 0.550 39 G N 0.530 109.371 108.800 0.070 0.000 2.466 39 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.316 39 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.316 39 G C -0.917 174.024 174.900 0.068 0.000 1.270 39 G CA -1.265 43.868 45.100 0.056 0.000 0.982 39 G HN 0.055 nan 8.290 nan 0.000 0.506 40 K N 1.245 121.678 120.400 0.054 0.000 2.174 40 K HA 0.501 4.821 4.320 -0.000 0.000 0.275 40 K C -2.230 174.406 176.600 0.061 0.000 1.015 40 K CA -1.303 55.023 56.287 0.064 0.000 0.933 40 K CB 1.248 33.780 32.500 0.054 0.000 1.025 40 K HN 0.245 nan 8.250 nan 0.000 0.463 41 P HA 0.057 nan 4.420 nan 0.000 0.273 41 P C 0.199 177.507 177.300 0.014 0.000 1.250 41 P CA -0.173 62.952 63.100 0.041 0.000 0.793 41 P CB 0.649 32.381 31.700 0.053 0.000 1.011 42 S N -1.083 114.594 115.700 -0.039 0.000 2.387 42 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 42 S C 0.697 175.296 174.600 -0.002 0.000 1.035 42 S CA 1.608 59.774 58.200 -0.057 0.000 1.014 42 S CB -0.451 62.671 63.200 -0.130 0.000 0.836 42 S HN 0.628 nan 8.310 nan 0.000 0.466 43 D N -2.089 118.317 120.400 0.010 0.000 2.779 43 D HA 0.528 5.167 4.640 -0.000 0.000 0.331 43 D C -1.216 175.059 176.300 -0.042 0.000 1.331 43 D CA -0.287 53.736 54.000 0.039 0.000 0.866 43 D CB 1.117 41.917 40.800 0.000 0.000 1.409 43 D HN 0.120 nan 8.370 nan 0.000 0.486 44 A N 0.582 123.243 122.820 -0.264 0.000 2.425 44 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 44 A C 0.182 177.596 177.584 -0.284 0.000 1.077 44 A CA 0.039 51.728 52.037 -0.581 0.000 0.781 44 A CB -0.006 18.171 19.000 -1.371 0.000 1.020 44 A HN 0.417 nan 8.150 nan 0.000 0.494 45 L N 2.201 123.299 121.223 -0.210 0.000 2.349 45 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 45 L C -0.353 176.440 176.870 -0.128 0.000 1.115 45 L CA -0.446 54.323 54.840 -0.120 0.000 0.820 45 L CB 0.657 42.675 42.059 -0.068 0.000 1.135 45 L HN 0.476 nan 8.230 nan 0.000 0.445 46 I N 4.590 125.104 120.570 -0.092 0.000 2.328 46 I HA 0.255 4.424 4.170 -0.000 0.000 0.287 46 I C -0.165 175.919 176.117 -0.055 0.000 1.012 46 I CA -0.549 60.704 61.300 -0.077 0.000 1.195 46 I CB 1.287 39.248 38.000 -0.065 0.000 1.350 46 I HN 0.345 nan 8.210 nan 0.000 0.464 47 L N 6.037 127.231 121.223 -0.049 0.000 2.326 47 L HA 0.804 5.144 4.340 -0.000 0.000 0.278 47 L C 0.758 177.609 176.870 -0.031 0.000 1.092 47 L CA 0.403 55.221 54.840 -0.037 0.000 0.810 47 L CB 1.303 43.343 42.059 -0.031 0.000 1.153 47 L HN 0.783 nan 8.230 nan 0.000 0.439 48 G N 2.326 111.109 108.800 -0.029 0.000 2.490 48 G HA2 0.557 4.517 3.960 -0.000 0.000 0.308 48 G HA3 0.557 4.517 3.960 -0.000 0.000 0.308 48 G C -1.562 173.322 174.900 -0.026 0.000 1.286 48 G CA -0.687 44.398 45.100 -0.025 0.000 0.825 48 G HN 0.342 nan 8.290 nan 0.000 0.479 49 K N -0.843 119.543 120.400 -0.023 0.000 2.482 49 K HA 0.673 4.993 4.320 -0.000 0.000 0.257 49 K C -1.394 175.192 176.600 -0.024 0.000 0.969 49 K CA -0.768 55.505 56.287 -0.024 0.000 0.842 49 K CB 2.978 35.466 32.500 -0.020 0.000 1.359 49 K HN 0.312 nan 8.250 nan 0.000 0.441 50 I N 3.317 123.871 120.570 -0.026 0.000 2.476 50 I HA 0.192 4.362 4.170 -0.000 0.000 0.281 50 I C -0.146 175.958 176.117 -0.022 0.000 1.040 50 I CA -0.514 60.771 61.300 -0.024 0.000 1.094 50 I CB 1.108 39.089 38.000 -0.031 0.000 1.219 50 I HN 0.622 nan 8.210 nan 0.000 0.450 51 K N 3.458 123.849 120.400 -0.016 0.000 2.443 51 K HA -0.251 4.069 4.320 -0.000 0.000 0.175 51 K C 0.237 176.829 176.600 -0.012 0.000 1.379 51 K CA 1.200 57.479 56.287 -0.012 0.000 0.413 51 K CB -0.816 31.677 32.500 -0.011 0.000 0.695 51 K HN 0.596 nan 8.250 nan 0.000 0.754 52 N N 1.203 119.897 118.700 -0.011 0.000 2.235 52 N HA 0.122 4.862 4.740 -0.000 0.000 0.209 52 N C -0.461 175.040 175.510 -0.016 0.000 1.122 52 N CA 0.180 53.224 53.050 -0.010 0.000 0.845 52 N CB 0.522 39.007 38.487 -0.004 0.000 1.004 52 N HN 0.117 nan 8.380 nan 0.000 0.499 53 V N 1.614 121.514 119.914 -0.024 0.000 2.407 53 V HA 0.163 4.283 4.120 -0.000 0.000 0.278 53 V C 0.150 176.221 176.094 -0.040 0.000 1.037 53 V CA -0.956 61.322 62.300 -0.037 0.000 0.900 53 V CB 1.737 33.526 31.823 -0.056 0.000 0.983 53 V HN 0.018 nan 8.190 nan 0.000 0.459 54 D N 3.216 123.592 120.400 -0.039 0.000 2.390 54 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 54 D C -0.316 175.956 176.300 -0.046 0.000 1.144 54 D CA 0.226 54.204 54.000 -0.036 0.000 0.880 54 D CB 1.300 42.082 40.800 -0.030 0.000 1.182 54 D HN 0.549 nan 8.370 nan 0.000 0.451 55 C N 1.382 120.657 119.300 -0.041 0.000 2.971 55 C HA 0.634 5.094 4.460 -0.000 0.000 0.310 55 C C -0.303 174.664 174.990 -0.039 0.000 1.285 55 C CA -0.694 58.298 59.018 -0.045 0.000 1.593 55 C CB 2.111 29.824 27.740 -0.046 0.000 2.076 55 C HN 0.349 nan 8.230 nan 0.000 0.472 56 V N 2.586 122.478 119.914 -0.038 0.000 2.488 56 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 56 V C -0.731 175.342 176.094 -0.035 0.000 1.027 56 V CA -0.243 62.035 62.300 -0.036 0.000 0.862 56 V CB 1.321 33.124 31.823 -0.032 0.000 1.008 56 V HN 0.674 nan 8.190 nan 0.000 0.428 57 L N 5.961 127.161 121.223 -0.038 0.000 2.307 57 L HA 0.849 5.189 4.340 -0.000 0.000 0.282 57 L C -0.944 175.902 176.870 -0.041 0.000 1.051 57 L CA -0.218 54.601 54.840 -0.036 0.000 0.804 57 L CB 1.506 43.545 42.059 -0.034 0.000 1.197 57 L HN 0.639 nan 8.230 nan 0.000 0.431 58 L N 4.886 126.089 121.223 -0.035 0.000 2.470 58 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 58 L C -0.874 175.972 176.870 -0.039 0.000 0.964 58 L CA -0.380 54.435 54.840 -0.041 0.000 0.839 58 L CB 1.783 43.821 42.059 -0.034 0.000 1.276 58 L HN 0.736 nan 8.230 nan 0.000 0.403 59 A N 4.852 127.646 122.820 -0.043 0.000 2.350 59 A HA 0.360 4.680 4.320 -0.000 0.000 0.293 59 A C 1.236 178.764 177.584 -0.092 0.000 1.231 59 A CA -0.082 51.933 52.037 -0.037 0.000 0.883 59 A CB -0.036 18.957 19.000 -0.012 0.000 1.133 59 A HN 0.976 nan 8.150 nan 0.000 0.533 60 R N 1.599 122.016 120.500 -0.138 0.000 2.119 60 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 60 R C 0.504 176.499 176.300 -0.509 0.000 1.146 60 R CA 2.027 57.930 56.100 -0.328 0.000 0.962 60 R CB -0.154 29.913 30.300 -0.389 0.000 0.863 60 R HN 0.907 nan 8.270 nan 0.000 0.442 61 H N -1.000 117.945 119.070 -0.208 0.000 2.520 61 H HA 0.243 4.799 4.556 -0.000 0.000 0.284 61 H C 0.414 175.619 175.328 -0.205 0.000 1.037 61 H CA 0.629 56.487 56.048 -0.315 0.000 1.168 61 H CB 0.552 29.866 29.762 -0.746 0.000 1.497 61 H HN 0.497 nan 8.280 nan 0.000 0.547 62 G N 1.256 110.025 108.800 -0.051 0.000 2.721 62 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 62 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 62 G C 0.529 175.449 174.900 0.034 0.000 1.236 62 G CA -0.515 44.583 45.100 -0.002 0.000 0.786 62 G HN 0.369 nan 8.290 nan 0.000 0.616 63 R N 0.258 120.781 120.500 0.038 0.000 2.211 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 63 R C 2.209 178.554 176.300 0.074 0.000 1.144 63 R CA 2.042 58.171 56.100 0.050 0.000 0.992 63 R CB -0.025 30.297 30.300 0.036 0.000 0.869 63 R HN 0.703 nan 8.270 nan 0.000 0.462 64 Q N -0.912 118.938 119.800 0.083 0.000 2.219 64 Q HA 0.022 4.362 4.340 -0.000 0.000 0.209 64 Q C -0.839 175.258 176.000 0.161 0.000 0.854 64 Q CA -0.162 55.699 55.803 0.096 0.000 0.960 64 Q CB 0.418 29.198 28.738 0.071 0.000 1.116 64 Q HN 0.371 nan 8.270 nan 0.000 0.500 65 H N 0.614 119.714 119.070 0.050 0.000 2.631 65 H HA -0.187 4.369 4.556 -0.000 0.000 0.322 65 H C 0.056 175.403 175.328 0.031 0.000 1.035 65 H CA 0.794 56.875 56.048 0.055 0.000 1.070 65 H CB -0.561 29.209 29.762 0.014 0.000 1.622 65 H HN 0.366 nan 8.280 nan 0.000 0.373 66 T N 0.704 115.333 114.554 0.125 0.000 3.043 66 T HA 0.302 4.652 4.350 -0.000 0.000 0.272 66 T C 0.612 175.352 174.700 0.066 0.000 0.990 66 T CA 0.020 62.182 62.100 0.104 0.000 0.897 66 T CB 0.504 69.412 68.868 0.066 0.000 1.111 66 T HN 0.351 nan 8.240 nan 0.000 0.529 67 I N 3.614 124.206 120.570 0.036 0.000 2.330 67 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 67 I C 0.377 176.554 176.117 0.100 0.000 1.001 67 I CA -1.256 60.066 61.300 0.036 0.000 1.193 67 I CB 1.645 39.635 38.000 -0.016 0.000 1.345 67 I HN 0.290 nan 8.210 nan 0.000 0.461 68 M N 6.727 126.373 119.600 0.077 0.000 2.240 68 M HA 0.370 4.850 4.480 -0.000 0.000 0.333 68 M C -2.018 174.362 176.300 0.134 0.000 1.110 68 M CA -0.746 54.605 55.300 0.085 0.000 1.173 68 M CB 0.416 33.043 32.600 0.045 0.000 1.458 68 M HN 0.147 nan 8.290 nan 0.000 0.458 69 P HA -0.160 nan 4.420 nan 0.000 0.216 69 P C 1.182 178.600 177.300 0.198 0.000 1.157 69 P CA 1.891 65.133 63.100 0.237 0.000 0.880 69 P CB 0.023 31.842 31.700 0.198 0.000 0.791 70 S N -1.006 114.769 115.700 0.125 0.000 2.419 70 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 70 S C 1.534 176.195 174.600 0.102 0.000 1.016 70 S CA 1.165 59.431 58.200 0.109 0.000 0.974 70 S CB -0.495 62.742 63.200 0.061 0.000 0.786 70 S HN 0.208 nan 8.310 nan 0.000 0.492 71 K N 1.090 121.526 120.400 0.061 0.000 2.374 71 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 71 K C 0.103 176.668 176.600 -0.058 0.000 1.023 71 K CA 0.014 56.311 56.287 0.017 0.000 1.103 71 K CB 0.018 32.525 32.500 0.012 0.000 0.848 71 K HN 0.194 nan 8.250 nan 0.000 0.528 72 V N 3.290 123.111 119.914 -0.155 0.000 2.599 72 V HA -0.053 4.066 4.120 -0.000 0.000 0.300 72 V C 0.861 176.668 176.094 -0.478 0.000 1.034 72 V CA -0.189 61.843 62.300 -0.447 0.000 1.115 72 V CB 0.345 31.634 31.823 -0.890 0.000 0.934 72 V HN 0.221 nan 8.190 nan 0.000 0.485 73 N N 4.064 122.568 118.700 -0.326 0.000 2.739 73 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 73 N C 0.636 176.025 175.510 -0.200 0.000 1.168 73 N CA 0.071 53.023 53.050 -0.165 0.000 1.055 73 N CB -0.035 38.418 38.487 -0.057 0.000 1.393 73 N HN 0.616 nan 8.380 nan 0.000 0.514 74 Y N 1.110 121.360 120.300 -0.084 0.000 2.207 74 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 74 Y C 2.237 178.069 175.900 -0.113 0.000 1.156 74 Y CA 1.311 59.344 58.100 -0.112 0.000 1.182 74 Y CB 0.028 38.386 38.460 -0.169 0.000 0.979 74 Y HN 0.487 nan 8.280 nan 0.000 0.521 75 Q N -0.272 119.512 119.800 -0.026 0.000 2.030 75 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 75 Q C 2.640 178.739 176.000 0.165 0.000 0.986 75 Q CA 1.557 57.280 55.803 -0.132 0.000 0.843 75 Q CB -0.441 28.053 28.738 -0.405 0.000 0.904 75 Q HN 0.537 nan 8.270 nan 0.000 0.420 76 A N 1.298 124.203 122.820 0.142 0.000 1.902 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 76 A C 1.776 179.477 177.584 0.194 0.000 1.181 76 A CA 1.600 53.762 52.037 0.207 0.000 0.623 76 A CB -0.521 18.562 19.000 0.138 0.000 0.818 76 A HN 0.284 nan 8.150 nan 0.000 0.443 77 N N 0.314 119.076 118.700 0.103 0.000 2.084 77 N HA -0.118 4.621 4.740 -0.000 0.000 0.190 77 N C 1.551 177.139 175.510 0.130 0.000 1.030 77 N CA 1.515 54.609 53.050 0.074 0.000 0.849 77 N CB -0.383 38.099 38.487 -0.008 0.000 1.012 77 N HN 0.367 nan 8.380 nan 0.000 0.423 78 I N -0.007 120.676 120.570 0.188 0.000 2.252 78 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 78 I C 2.281 178.526 176.117 0.213 0.000 1.102 78 I CA 0.648 62.080 61.300 0.220 0.000 1.385 78 I CB -1.071 37.104 38.000 0.292 0.000 1.064 78 I HN 0.351 nan 8.210 nan 0.000 0.414 79 W N 2.172 123.531 121.300 0.099 0.000 2.358 79 W HA -0.208 4.452 4.660 -0.000 0.000 0.303 79 W C 2.504 179.005 176.519 -0.031 0.000 1.208 79 W CA 2.160 59.458 57.345 -0.079 0.000 1.274 79 W CB -0.090 29.325 29.460 -0.076 0.000 1.138 79 W HN 0.143 nan 8.180 nan 0.000 0.515 80 A N 0.696 123.660 122.820 0.240 0.000 1.902 80 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 80 A C 2.210 179.805 177.584 0.018 0.000 1.181 80 A CA 1.729 53.848 52.037 0.137 0.000 0.623 80 A CB -1.150 17.928 19.000 0.129 0.000 0.818 80 A HN 0.317 nan 8.150 nan 0.000 0.443 81 L N -0.920 120.309 121.223 0.011 0.000 2.083 81 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 81 L C 2.607 179.428 176.870 -0.082 0.000 1.083 81 L CA 1.781 56.608 54.840 -0.022 0.000 0.752 81 L CB -0.407 41.656 42.059 0.006 0.000 0.899 81 L HN 0.357 nan 8.230 nan 0.000 0.433 82 K N 0.846 121.155 120.400 -0.151 0.000 2.026 82 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 82 K C 1.983 178.415 176.600 -0.281 0.000 1.048 82 K CA 1.601 57.733 56.287 -0.258 0.000 0.929 82 K CB -0.179 32.052 32.500 -0.447 0.000 0.713 82 K HN 0.024 nan 8.250 nan 0.000 0.439 83 E N 0.520 120.528 120.200 -0.321 0.000 2.204 83 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 83 E C 1.456 177.989 176.600 -0.111 0.000 0.990 83 E CA 1.191 57.455 56.400 -0.226 0.000 0.821 83 E CB -0.159 29.462 29.700 -0.131 0.000 0.750 83 E HN 0.358 nan 8.360 nan 0.000 0.477 84 E N -1.063 119.086 120.200 -0.084 0.000 2.427 84 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 84 E C 0.944 177.510 176.600 -0.057 0.000 1.028 84 E CA 0.864 57.233 56.400 -0.052 0.000 0.864 84 E CB -0.037 29.641 29.700 -0.036 0.000 0.813 84 E HN 0.322 nan 8.360 nan 0.000 0.514 85 G N -0.980 107.772 108.800 -0.080 0.000 2.163 85 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.213 85 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.213 85 G C 0.274 175.138 174.900 -0.060 0.000 0.991 85 G CA -0.083 44.975 45.100 -0.069 0.000 0.653 85 G HN 0.260 nan 8.290 nan 0.000 0.518 86 C N 1.927 121.189 119.300 -0.062 0.000 2.634 86 C HA 0.484 4.944 4.460 -0.000 0.000 0.418 86 C C 2.246 177.204 174.990 -0.053 0.000 1.373 86 C CA 0.913 59.904 59.018 -0.045 0.000 1.756 86 C CB 0.255 27.974 27.740 -0.036 0.000 2.589 86 C HN 0.731 nan 8.230 nan 0.000 0.602 87 T N -0.658 113.881 114.554 -0.025 0.000 3.037 87 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 87 T C 0.250 174.810 174.700 -0.235 0.000 1.073 87 T CA 0.675 62.727 62.100 -0.081 0.000 1.091 87 T CB -0.017 68.847 68.868 -0.006 0.000 0.935 87 T HN 0.791 nan 8.240 nan 0.000 0.488 88 H N -0.606 118.363 119.070 -0.169 0.000 2.821 88 H HA 0.766 5.322 4.556 -0.000 0.000 0.373 88 H C -1.395 173.869 175.328 -0.108 0.000 1.165 88 H CA -0.857 55.086 56.048 -0.176 0.000 1.154 88 H CB 2.310 31.892 29.762 -0.300 0.000 1.765 88 H HN 0.007 nan 8.280 nan 0.000 0.549 89 V N 3.593 123.531 119.914 0.040 0.000 2.488 89 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 89 V C -0.646 175.362 176.094 -0.142 0.000 1.027 89 V CA -0.426 61.873 62.300 -0.002 0.000 0.862 89 V CB 1.086 32.974 31.823 0.108 0.000 1.008 89 V HN 0.575 nan 8.190 nan 0.000 0.428 90 I N 5.949 126.437 120.570 -0.137 0.000 2.404 90 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 90 I C -0.151 175.867 176.117 -0.166 0.000 0.992 90 I CA -0.898 60.291 61.300 -0.185 0.000 1.149 90 I CB 2.002 39.939 38.000 -0.106 0.000 1.315 90 I HN 0.502 nan 8.210 nan 0.000 0.446 91 V N 2.264 122.053 119.914 -0.209 0.000 3.126 91 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 91 V C -0.216 175.853 176.094 -0.041 0.000 1.138 91 V CA -0.453 61.789 62.300 -0.097 0.000 1.034 91 V CB 2.011 33.799 31.823 -0.059 0.000 1.075 91 V HN 0.810 nan 8.190 nan 0.000 0.442 92 T N -0.740 113.819 114.554 0.007 0.000 2.887 92 T HA 0.792 5.142 4.350 -0.000 0.000 0.288 92 T C -0.350 174.390 174.700 0.067 0.000 1.021 92 T CA -0.255 61.862 62.100 0.029 0.000 1.000 92 T CB 1.571 70.457 68.868 0.029 0.000 1.034 92 T HN 1.509 nan 8.240 nan 0.000 0.467 93 T N 0.223 114.822 114.554 0.075 0.000 3.012 93 T HA 0.639 4.989 4.350 -0.000 0.000 0.330 93 T C -0.722 174.032 174.700 0.090 0.000 1.321 93 T CA -0.254 61.908 62.100 0.104 0.000 1.067 93 T CB 1.129 70.071 68.868 0.123 0.000 1.235 93 T HN 1.210 nan 8.240 nan 0.000 0.479 94 A N 2.051 124.933 122.820 0.103 0.000 2.304 94 A HA 0.849 5.169 4.320 -0.000 0.000 0.271 94 A C 0.505 178.145 177.584 0.092 0.000 1.091 94 A CA -0.057 52.031 52.037 0.085 0.000 0.812 94 A CB -0.441 18.614 19.000 0.092 0.000 1.056 94 A HN 1.883 nan 8.150 nan 0.000 0.489 95 C N -1.350 117.994 119.300 0.072 0.000 3.307 95 C HA 0.825 5.285 4.460 -0.000 0.000 0.333 95 C C 0.204 175.228 174.990 0.056 0.000 1.291 95 C CA -0.223 58.842 59.018 0.079 0.000 1.273 95 C CB 1.016 28.795 27.740 0.065 0.000 1.580 95 C HN 1.558 nan 8.230 nan 0.000 0.481 96 G N 0.735 109.582 108.800 0.080 0.000 2.400 96 G HA2 0.562 4.522 3.960 -0.000 0.000 0.301 96 G HA3 0.562 4.522 3.960 -0.000 0.000 0.301 96 G C -0.358 174.598 174.900 0.094 0.000 1.154 96 G CA 0.041 45.184 45.100 0.072 0.000 0.852 96 G HN 1.471 nan 8.290 nan 0.000 0.511 97 S N 0.892 116.649 115.700 0.096 0.000 2.499 97 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 97 S C 0.832 175.715 174.600 0.470 0.000 1.219 97 S CA -0.784 57.517 58.200 0.168 0.000 1.062 97 S CB 0.604 63.815 63.200 0.019 0.000 0.978 97 S HN 0.422 nan 8.310 nan 0.000 0.489 98 L N 4.664 126.037 121.223 0.250 0.000 2.769 98 L HA 0.431 4.771 4.340 -0.000 0.000 0.240 98 L C 0.291 176.997 176.870 -0.275 0.000 1.163 98 L CA -0.191 54.629 54.840 -0.032 0.000 0.962 98 L CB -0.015 41.967 42.059 -0.129 0.000 1.258 98 L HN 0.428 nan 8.230 nan 0.000 0.513 99 R N -0.021 120.563 120.500 0.140 0.000 2.574 99 R HA 0.167 4.507 4.340 -0.000 0.000 0.288 99 R C 0.421 176.978 176.300 0.427 0.000 1.004 99 R CA -0.495 55.666 56.100 0.102 0.000 0.895 99 R CB 2.066 32.369 30.300 0.005 0.000 1.191 99 R HN -0.185 nan 8.270 nan 0.000 0.444 100 E N 2.657 123.115 120.200 0.430 0.000 2.097 100 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 100 E C 1.304 178.103 176.600 0.332 0.000 1.000 100 E CA 2.121 58.758 56.400 0.394 0.000 0.804 100 E CB 0.325 30.176 29.700 0.252 0.000 0.740 100 E HN 0.631 nan 8.360 nan 0.000 0.454 101 E N 0.359 120.692 120.200 0.222 0.000 2.268 101 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 101 E C 0.434 177.158 176.600 0.206 0.000 0.995 101 E CA 0.583 57.105 56.400 0.204 0.000 0.836 101 E CB -0.343 29.463 29.700 0.177 0.000 0.763 101 E HN 0.377 nan 8.360 nan 0.000 0.491 102 I N 3.148 123.771 120.570 0.088 0.000 2.269 102 I HA 0.072 4.242 4.170 -0.000 0.000 0.293 102 I C 0.189 176.335 176.117 0.050 0.000 1.106 102 I CA -0.247 61.007 61.300 -0.078 0.000 1.248 102 I CB 0.446 38.297 38.000 -0.249 0.000 1.444 102 I HN -0.061 nan 8.210 nan 0.000 0.497 103 Q N 7.284 127.140 119.800 0.093 0.000 2.230 103 Q HA 0.380 4.720 4.340 -0.000 0.000 0.248 103 Q C -2.386 173.530 176.000 -0.141 0.000 0.915 103 Q CA -2.060 53.727 55.803 -0.027 0.000 0.900 103 Q CB 0.581 29.381 28.738 0.103 0.000 1.229 103 Q HN 0.300 nan 8.270 nan 0.000 0.439 104 P HA -0.080 nan 4.420 nan 0.000 0.262 104 P C 0.502 177.758 177.300 -0.073 0.000 1.182 104 P CA 1.302 64.287 63.100 -0.192 0.000 0.761 104 P CB 0.413 31.991 31.700 -0.203 0.000 0.795 105 G N 2.083 110.858 108.800 -0.042 0.000 2.259 105 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 105 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 105 G C -0.026 174.882 174.900 0.012 0.000 1.001 105 G CA -0.377 44.717 45.100 -0.010 0.000 0.627 105 G HN 0.491 nan 8.290 nan 0.000 0.501 106 D N 0.661 121.079 120.400 0.031 0.000 2.372 106 D HA 0.570 5.210 4.640 -0.000 0.000 0.243 106 D C 0.805 177.157 176.300 0.087 0.000 1.121 106 D CA 0.128 54.181 54.000 0.087 0.000 0.898 106 D CB 1.040 41.964 40.800 0.208 0.000 1.202 106 D HN 0.360 nan 8.370 nan 0.000 0.428 107 I N 0.992 121.619 120.570 0.094 0.000 2.437 107 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 107 I C -0.475 175.719 176.117 0.128 0.000 0.984 107 I CA -0.847 60.497 61.300 0.073 0.000 1.214 107 I CB 1.669 39.689 38.000 0.034 0.000 1.365 107 I HN -0.086 nan 8.210 nan 0.000 0.469 108 V N 6.681 126.644 119.914 0.081 0.000 2.443 108 V HA 0.300 4.420 4.120 -0.000 0.000 0.293 108 V C -0.017 176.079 176.094 0.004 0.000 1.021 108 V CA -0.548 61.796 62.300 0.074 0.000 0.848 108 V CB 1.780 33.618 31.823 0.027 0.000 0.998 108 V HN 0.404 nan 8.190 nan 0.000 0.424 109 I N 6.449 127.016 120.570 -0.004 0.000 2.227 109 I HA 0.216 4.385 4.170 -0.000 0.000 0.297 109 I C 0.746 176.778 176.117 -0.141 0.000 1.173 109 I CA 0.063 61.327 61.300 -0.060 0.000 1.356 109 I CB -0.106 37.879 38.000 -0.025 0.000 1.485 109 I HN 0.612 nan 8.210 nan 0.000 0.604 110 I N 2.563 122.990 120.570 -0.238 0.000 2.872 110 I HA 0.026 4.195 4.170 -0.000 0.000 0.291 110 I C 0.883 176.589 176.117 -0.685 0.000 1.216 110 I CA 0.385 61.454 61.300 -0.384 0.000 1.424 110 I CB 0.574 38.343 38.000 -0.385 0.000 1.351 110 I HN 0.473 nan 8.210 nan 0.000 0.592 111 D N 2.499 122.658 120.400 -0.402 0.000 2.514 111 D HA 0.110 4.750 4.640 -0.000 0.000 0.225 111 D C 0.305 176.715 176.300 0.184 0.000 1.159 111 D CA 0.067 53.967 54.000 -0.167 0.000 0.823 111 D CB 0.597 41.392 40.800 -0.008 0.000 1.097 111 D HN 0.636 nan 8.370 nan 0.000 0.519 112 Q N -0.126 119.771 119.800 0.160 0.000 2.565 112 Q HA 0.539 4.879 4.340 -0.000 0.000 0.294 112 Q C -1.218 174.994 176.000 0.353 0.000 1.005 112 Q CA -0.729 55.226 55.803 0.254 0.000 0.771 112 Q CB 2.625 31.392 28.738 0.049 0.000 1.486 112 Q HN 0.198 nan 8.270 nan 0.000 0.422 113 F N -1.487 118.592 119.950 0.214 0.000 2.662 113 F HA 0.777 5.303 4.527 -0.000 0.000 0.312 113 F C -1.443 174.398 175.800 0.067 0.000 1.113 113 F CA -1.099 56.987 58.000 0.143 0.000 0.951 113 F CB 1.155 40.251 39.000 0.160 0.000 1.344 113 F HN 0.363 nan 8.300 nan 0.000 0.462 114 I N 2.207 122.993 120.570 0.359 0.000 2.468 114 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 114 I C -1.225 175.063 176.117 0.286 0.000 1.039 114 I CA -0.599 60.842 61.300 0.235 0.000 1.074 114 I CB 1.583 39.688 38.000 0.175 0.000 1.228 114 I HN 0.585 nan 8.210 nan 0.000 0.436 115 D N 5.981 126.563 120.400 0.303 0.000 2.348 115 D HA 0.211 4.851 4.640 -0.000 0.000 0.253 115 D C 0.486 176.852 176.300 0.111 0.000 1.161 115 D CA 0.192 54.288 54.000 0.161 0.000 0.876 115 D CB 1.071 41.959 40.800 0.146 0.000 1.160 115 D HN 0.328 nan 8.370 nan 0.000 0.459 116 R N 1.882 122.420 120.500 0.064 0.000 2.566 116 R HA 0.099 4.439 4.340 -0.000 0.000 0.388 116 R C 0.031 176.367 176.300 0.060 0.000 0.989 116 R CA -0.158 56.001 56.100 0.098 0.000 1.164 116 R CB 0.168 30.518 30.300 0.083 0.000 1.459 116 R HN 0.576 nan 8.270 nan 0.000 0.553 117 T N -1.637 112.924 114.554 0.012 0.000 2.849 117 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 117 T C 1.251 175.955 174.700 0.007 0.000 1.004 117 T CA 0.221 62.316 62.100 -0.008 0.000 1.021 117 T CB 1.794 70.621 68.868 -0.069 0.000 1.013 117 T HN 0.158 nan 8.240 nan 0.000 0.527 118 T N -2.257 112.302 114.554 0.009 0.000 3.048 118 T HA 0.228 4.577 4.350 -0.000 0.000 0.254 118 T C 1.112 175.817 174.700 0.009 0.000 0.942 118 T CA -0.437 61.672 62.100 0.016 0.000 0.931 118 T CB -0.010 68.878 68.868 0.033 0.000 1.220 118 T HN 0.534 nan 8.240 nan 0.000 0.503 119 M N 1.667 121.272 119.600 0.008 0.000 2.756 119 M HA 0.435 4.915 4.480 -0.000 0.000 0.320 119 M C -0.456 175.849 176.300 0.007 0.000 1.245 119 M CA -0.287 55.020 55.300 0.012 0.000 0.972 119 M CB 0.379 32.992 32.600 0.022 0.000 1.327 119 M HN -0.012 nan 8.290 nan 0.000 0.505 120 R N 0.903 121.392 120.500 -0.018 0.000 2.494 120 R HA 0.537 4.877 4.340 -0.000 0.000 0.305 120 R C -2.717 173.546 176.300 -0.061 0.000 0.959 120 R CA -1.784 54.295 56.100 -0.035 0.000 0.864 120 R CB 0.756 31.001 30.300 -0.092 0.000 1.159 120 R HN -0.075 nan 8.270 nan 0.000 0.446 121 P HA 0.061 nan 4.420 nan 0.000 0.271 121 P C -0.386 176.822 177.300 -0.154 0.000 1.220 121 P CA -0.077 62.981 63.100 -0.069 0.000 0.768 121 P CB 0.765 32.442 31.700 -0.039 0.000 0.848 122 Q N 0.141 119.841 119.800 -0.166 0.000 2.171 122 Q HA 0.230 4.569 4.340 -0.000 0.000 0.218 122 Q C 0.087 175.926 176.000 -0.268 0.000 0.822 122 Q CA 0.057 55.719 55.803 -0.236 0.000 0.987 122 Q CB 0.846 29.471 28.738 -0.187 0.000 1.144 122 Q HN 0.374 nan 8.270 nan 0.000 0.494 123 S N -1.212 114.339 115.700 -0.248 0.000 2.564 123 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 123 S C -0.462 173.994 174.600 -0.240 0.000 1.124 123 S CA -0.559 57.517 58.200 -0.206 0.000 0.869 123 S CB 0.685 63.877 63.200 -0.013 0.000 1.105 123 S HN 0.116 nan 8.310 nan 0.000 0.472 124 F N 1.477 121.406 119.950 -0.036 0.000 2.416 124 F HA 0.276 4.803 4.527 -0.000 0.000 0.296 124 F C 0.461 176.229 175.800 -0.053 0.000 1.099 124 F CA 0.317 58.178 58.000 -0.231 0.000 1.427 124 F CB -0.160 38.718 39.000 -0.203 0.000 1.079 124 F HN 0.562 nan 8.300 nan 0.000 0.536 125 Y N 1.384 121.807 120.300 0.206 0.000 2.735 125 Y HA 0.148 4.698 4.550 -0.000 0.000 0.354 125 Y C 0.758 176.721 175.900 0.105 0.000 1.288 125 Y CA -1.317 56.876 58.100 0.154 0.000 1.836 125 Y CB -1.125 37.386 38.460 0.085 0.000 1.920 125 Y HN 0.094 nan 8.280 nan 0.000 0.438 126 D N -1.222 119.315 120.400 0.229 0.000 2.358 126 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 126 D C 1.554 177.954 176.300 0.166 0.000 1.123 126 D CA 0.071 54.180 54.000 0.181 0.000 0.833 126 D CB -0.024 40.886 40.800 0.185 0.000 0.946 126 D HN 0.438 nan 8.370 nan 0.000 0.505 127 G N 0.650 109.552 108.800 0.169 0.000 2.273 127 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 127 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 127 G C 0.586 175.534 174.900 0.081 0.000 1.047 127 G CA 0.685 45.855 45.100 0.117 0.000 0.869 127 G HN 0.915 nan 8.290 nan 0.000 0.502 128 S N -1.936 113.833 115.700 0.114 0.000 2.976 128 S HA 0.379 4.849 4.470 -0.000 0.000 0.252 128 S C -0.179 174.214 174.600 -0.345 0.000 0.940 128 S CA -0.059 58.102 58.200 -0.065 0.000 1.283 128 S CB 0.492 63.643 63.200 -0.081 0.000 1.194 128 S HN 0.633 nan 8.310 nan 0.000 0.662 129 H N 0.575 119.542 119.070 -0.171 0.000 2.840 129 H HA 0.589 5.145 4.556 -0.000 0.000 0.340 129 H C 0.640 175.855 175.328 -0.188 0.000 1.004 129 H CA -0.531 55.346 56.048 -0.285 0.000 1.288 129 H CB 1.812 31.249 29.762 -0.541 0.000 1.607 129 H HN 0.033 nan 8.280 nan 0.000 0.522 130 S N 1.055 116.706 115.700 -0.083 0.000 2.383 130 S HA -0.235 4.234 4.470 -0.000 0.000 0.229 130 S C 2.147 176.739 174.600 -0.013 0.000 1.030 130 S CA 1.622 59.797 58.200 -0.042 0.000 1.002 130 S CB -0.304 62.866 63.200 -0.050 0.000 0.829 130 S HN 0.900 nan 8.310 nan 0.000 0.467 131 C N 1.271 120.551 119.300 -0.033 0.000 2.409 131 C HA 0.457 4.917 4.460 -0.000 0.000 0.284 131 C C 1.246 176.271 174.990 0.059 0.000 1.354 131 C CA -0.480 58.572 59.018 0.056 0.000 1.787 131 C CB -1.698 26.068 27.740 0.044 0.000 1.900 131 C HN 0.481 nan 8.230 nan 0.000 0.520 132 A N 1.337 124.111 122.820 -0.078 0.000 2.745 132 A HA 0.654 4.974 4.320 -0.000 0.000 0.301 132 A C -0.071 177.428 177.584 -0.143 0.000 1.188 132 A CA -0.639 51.191 52.037 -0.346 0.000 0.746 132 A CB 0.379 18.925 19.000 -0.756 0.000 1.207 132 A HN 0.744 nan 8.150 nan 0.000 0.432 133 R N 1.626 122.192 120.500 0.109 0.000 2.604 133 R HA 0.879 5.218 4.340 -0.000 0.000 0.287 133 R C 0.433 176.934 176.300 0.335 0.000 0.970 133 R CA 0.085 56.302 56.100 0.195 0.000 0.946 133 R CB 1.336 31.706 30.300 0.117 0.000 1.127 133 R HN 1.925 nan 8.270 nan 0.000 0.473 134 G N 0.260 109.204 108.800 0.241 0.000 2.549 134 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.404 134 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.404 134 G C -1.381 173.600 174.900 0.136 0.000 1.292 134 G CA -0.445 44.752 45.100 0.162 0.000 0.935 134 G HN 0.587 nan 8.290 nan 0.000 0.512 135 V N -0.330 119.573 119.914 -0.019 0.000 2.417 135 V HA 0.576 4.695 4.120 -0.000 0.000 0.291 135 V C 0.383 176.249 176.094 -0.380 0.000 1.024 135 V CA -0.182 62.028 62.300 -0.152 0.000 0.861 135 V CB 1.276 33.003 31.823 -0.161 0.000 0.985 135 V HN 1.341 nan 8.190 nan 0.000 0.436 136 C N 6.010 125.027 119.300 -0.471 0.000 2.298 136 C HA 0.567 5.027 4.460 -0.000 0.000 0.323 136 C C -0.152 174.566 174.990 -0.455 0.000 1.284 136 C CA -0.439 58.253 59.018 -0.544 0.000 1.577 136 C CB -0.295 27.003 27.740 -0.737 0.000 2.249 136 C HN 0.921 nan 8.230 nan 0.000 0.497 137 H N 5.833 124.840 119.070 -0.104 0.000 2.572 137 H HA 0.308 4.863 4.556 -0.000 0.000 0.248 137 H C -0.007 175.288 175.328 -0.056 0.000 1.397 137 H CA -0.343 55.669 56.048 -0.059 0.000 1.319 137 H CB 0.652 30.390 29.762 -0.040 0.000 1.452 137 H HN 0.643 nan 8.280 nan 0.000 0.535 138 I N 4.271 124.853 120.570 0.021 0.000 2.556 138 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 138 I C -1.951 174.175 176.117 0.016 0.000 1.114 138 I CA -1.792 59.508 61.300 0.000 0.000 1.418 138 I CB 0.718 38.702 38.000 -0.026 0.000 1.394 138 I HN 0.230 nan 8.210 nan 0.000 0.552 139 P HA 0.247 nan 4.420 nan 0.000 0.275 139 P C -0.198 177.100 177.300 -0.004 0.000 1.227 139 P CA -0.144 62.959 63.100 0.005 0.000 0.781 139 P CB 0.537 32.242 31.700 0.008 0.000 0.906 140 M N 1.112 120.703 119.600 -0.014 0.000 2.504 140 M HA 0.169 4.649 4.480 -0.000 0.000 0.370 140 M C 1.276 177.534 176.300 -0.071 0.000 1.110 140 M CA -0.198 55.087 55.300 -0.026 0.000 0.938 140 M CB -0.147 32.456 32.600 0.004 0.000 1.460 140 M HN 0.392 nan 8.290 nan 0.000 0.535 141 A N 0.804 123.596 122.820 -0.046 0.000 1.908 141 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 141 A C 1.120 178.691 177.584 -0.022 0.000 1.181 141 A CA 1.577 53.587 52.037 -0.045 0.000 0.627 141 A CB 0.011 18.998 19.000 -0.022 0.000 0.818 141 A HN 0.413 nan 8.150 nan 0.000 0.445 142 E N -1.261 118.944 120.200 0.009 0.000 2.795 142 E HA 0.243 4.593 4.350 -0.000 0.000 0.226 142 E C -2.200 174.437 176.600 0.061 0.000 1.088 142 E CA -1.614 54.824 56.400 0.063 0.000 0.812 142 E CB 1.185 30.929 29.700 0.073 0.000 1.328 142 E HN 0.245 nan 8.360 nan 0.000 0.410 143 P HA -0.071 nan 4.420 nan 0.000 0.218 143 P C -0.079 177.054 177.300 -0.278 0.000 1.149 143 P CA 1.068 64.085 63.100 -0.139 0.000 0.817 143 P CB 0.129 31.740 31.700 -0.149 0.000 0.785 144 F N -1.959 118.092 119.950 0.169 0.000 2.458 144 F HA 0.315 4.842 4.527 -0.000 0.000 0.330 144 F C 0.697 176.592 175.800 0.158 0.000 1.082 144 F CA -1.485 56.639 58.000 0.207 0.000 0.995 144 F CB 0.282 39.408 39.000 0.211 0.000 1.170 144 F HN -0.238 nan 8.300 nan 0.000 0.478 145 C N 7.050 126.551 119.300 0.335 0.000 2.663 145 C HA 0.129 4.589 4.460 -0.000 0.000 0.398 145 C C -0.550 174.593 174.990 0.255 0.000 1.356 145 C CA -1.373 57.799 59.018 0.256 0.000 1.629 145 C CB -0.396 27.487 27.740 0.239 0.000 2.402 145 C HN 0.650 nan 8.230 nan 0.000 0.598 146 P HA -0.121 nan 4.420 nan 0.000 0.217 146 P C 1.183 178.584 177.300 0.169 0.000 1.150 146 P CA 1.630 64.829 63.100 0.165 0.000 0.832 146 P CB 0.180 31.953 31.700 0.122 0.000 0.787 147 K N -0.297 120.229 120.400 0.209 0.000 2.057 147 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 147 K C 2.281 179.102 176.600 0.370 0.000 1.050 147 K CA 1.737 58.151 56.287 0.211 0.000 0.935 147 K CB -1.541 31.033 32.500 0.125 0.000 0.715 147 K HN 0.121 nan 8.250 nan 0.000 0.439 148 T N 0.401 115.237 114.554 0.469 0.000 2.777 148 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 148 T C 1.790 176.618 174.700 0.212 0.000 1.040 148 T CA 1.100 63.425 62.100 0.376 0.000 1.141 148 T CB -0.110 68.921 68.868 0.272 0.000 0.868 148 T HN 0.177 nan 8.240 nan 0.000 0.444 149 R N 0.865 121.473 120.500 0.179 0.000 2.096 149 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 149 R C 2.562 178.917 176.300 0.091 0.000 1.127 149 R CA 1.423 57.589 56.100 0.110 0.000 0.968 149 R CB -0.227 30.132 30.300 0.099 0.000 0.861 149 R HN 0.559 nan 8.270 nan 0.000 0.440 150 E N 0.680 120.945 120.200 0.107 0.000 2.051 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 150 E C 1.817 178.461 176.600 0.073 0.000 0.991 150 E CA 1.452 57.899 56.400 0.077 0.000 0.799 150 E CB 0.153 29.894 29.700 0.069 0.000 0.748 150 E HN 0.106 nan 8.360 nan 0.000 0.449 151 V N 1.214 121.192 119.914 0.107 0.000 2.515 151 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 151 V C 2.420 178.553 176.094 0.064 0.000 1.058 151 V CA 1.260 63.617 62.300 0.094 0.000 1.064 151 V CB -0.408 31.504 31.823 0.148 0.000 0.675 151 V HN 0.322 nan 8.190 nan 0.000 0.461 152 L N -0.674 120.586 121.223 0.062 0.000 2.056 152 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 152 L C 2.359 179.243 176.870 0.023 0.000 1.078 152 L CA 1.670 56.531 54.840 0.034 0.000 0.749 152 L CB -0.425 41.651 42.059 0.028 0.000 0.901 152 L HN 0.250 nan 8.230 nan 0.000 0.433 153 I N -0.353 120.233 120.570 0.027 0.000 2.179 153 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 153 I C 2.625 178.748 176.117 0.011 0.000 1.088 153 I CA 1.210 62.519 61.300 0.015 0.000 1.357 153 I CB -0.202 37.809 38.000 0.018 0.000 1.051 153 I HN 0.263 nan 8.210 nan 0.000 0.409 154 E N 0.940 121.151 120.200 0.018 0.000 2.110 154 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 154 E C 2.032 178.638 176.600 0.010 0.000 0.988 154 E CA 1.952 58.360 56.400 0.013 0.000 0.804 154 E CB -0.285 29.426 29.700 0.018 0.000 0.745 154 E HN 0.327 nan 8.360 nan 0.000 0.458 155 T N 0.171 114.733 114.554 0.014 0.000 2.821 155 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 155 T C 1.812 176.514 174.700 0.003 0.000 1.046 155 T CA 1.346 63.452 62.100 0.010 0.000 1.139 155 T CB -0.461 68.414 68.868 0.013 0.000 0.871 155 T HN 0.344 nan 8.240 nan 0.000 0.454 156 A N 1.690 124.511 122.820 0.001 0.000 1.933 156 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 156 A C 2.228 179.806 177.584 -0.010 0.000 1.175 156 A CA 1.855 53.889 52.037 -0.006 0.000 0.628 156 A CB -0.513 18.482 19.000 -0.009 0.000 0.814 156 A HN 0.485 nan 8.150 nan 0.000 0.444 157 K N 0.076 120.471 120.400 -0.009 0.000 2.057 157 K HA -0.144 4.175 4.320 -0.000 0.000 0.206 157 K C 1.838 178.434 176.600 -0.008 0.000 1.050 157 K CA 1.610 57.890 56.287 -0.011 0.000 0.935 157 K CB -0.180 32.315 32.500 -0.009 0.000 0.715 157 K HN 0.443 nan 8.250 nan 0.000 0.439 158 K N 0.390 120.788 120.400 -0.003 0.000 2.211 158 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 158 K C 1.757 178.355 176.600 -0.003 0.000 1.050 158 K CA 0.864 57.150 56.287 -0.002 0.000 0.945 158 K CB 0.043 32.544 32.500 0.001 0.000 0.732 158 K HN 0.219 nan 8.250 nan 0.000 0.451 159 L N -0.162 121.059 121.223 -0.004 0.000 2.592 159 L HA 0.122 4.462 4.340 -0.000 0.000 0.227 159 L C 0.969 177.835 176.870 -0.006 0.000 1.127 159 L CA 0.117 54.955 54.840 -0.004 0.000 0.884 159 L CB 0.026 42.082 42.059 -0.004 0.000 1.065 159 L HN 0.370 nan 8.230 nan 0.000 0.457 160 G N 0.956 109.750 108.800 -0.009 0.000 2.179 160 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 160 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 160 G C 0.170 175.061 174.900 -0.014 0.000 1.010 160 G CA 0.012 45.106 45.100 -0.011 0.000 0.736 160 G HN 0.253 nan 8.290 nan 0.000 0.513 161 L N -0.202 121.011 121.223 -0.016 0.000 2.350 161 L HA 0.421 4.760 4.340 -0.000 0.000 0.275 161 L C 1.385 178.233 176.870 -0.036 0.000 1.099 161 L CA -0.892 53.937 54.840 -0.019 0.000 0.808 161 L CB 0.774 42.825 42.059 -0.013 0.000 1.149 161 L HN 0.105 nan 8.230 nan 0.000 0.442 162 R N 1.621 122.098 120.500 -0.037 0.000 2.404 162 R HA 0.200 4.539 4.340 -0.000 0.000 0.315 162 R C -0.784 175.458 176.300 -0.096 0.000 1.032 162 R CA 0.003 56.058 56.100 -0.075 0.000 0.992 162 R CB 0.408 30.684 30.300 -0.041 0.000 0.959 162 R HN 0.514 nan 8.270 nan 0.000 0.428 163 C N 4.582 123.776 119.300 -0.177 0.000 2.701 163 C HA 0.335 4.795 4.460 -0.000 0.000 0.336 163 C C -0.760 174.074 174.990 -0.261 0.000 1.123 163 C CA -0.763 58.171 59.018 -0.141 0.000 1.326 163 C CB 1.087 28.793 27.740 -0.057 0.000 1.833 163 C HN 0.794 nan 8.230 nan 0.000 0.473 164 H N 3.814 122.885 119.070 0.002 0.000 2.517 164 H HA 0.213 4.769 4.556 -0.000 0.000 0.317 164 H C 0.979 176.303 175.328 -0.007 0.000 1.080 164 H CA -0.033 56.017 56.048 0.003 0.000 1.301 164 H CB 1.946 31.712 29.762 0.006 0.000 1.425 164 H HN 0.754 nan 8.280 nan 0.000 0.471 165 S N 2.626 118.369 115.700 0.072 0.000 2.515 165 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 165 S C 0.784 175.404 174.600 0.033 0.000 0.987 165 S CA 0.705 58.929 58.200 0.039 0.000 0.936 165 S CB 0.085 63.301 63.200 0.026 0.000 0.766 165 S HN 0.666 nan 8.310 nan 0.000 0.528 166 K N -1.339 119.089 120.400 0.047 0.000 2.617 166 K HA 0.673 4.993 4.320 -0.000 0.000 0.293 166 K C -0.831 175.772 176.600 0.004 0.000 1.034 166 K CA -1.038 55.255 56.287 0.009 0.000 0.884 166 K CB 1.126 33.635 32.500 0.015 0.000 1.541 166 K HN 0.010 nan 8.250 nan 0.000 0.409 167 G N 0.233 109.017 108.800 -0.027 0.000 2.402 167 G HA2 0.321 4.281 3.960 -0.000 0.000 0.301 167 G HA3 0.321 4.281 3.960 -0.000 0.000 0.301 167 G C -1.694 173.192 174.900 -0.023 0.000 1.615 167 G CA -0.765 44.320 45.100 -0.026 0.000 0.889 167 G HN 0.452 nan 8.290 nan 0.000 0.647 168 T N 1.715 116.274 114.554 0.007 0.000 2.743 168 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 168 T C 0.213 174.952 174.700 0.066 0.000 0.972 168 T CA -0.216 61.912 62.100 0.047 0.000 0.967 168 T CB 1.220 70.117 68.868 0.049 0.000 0.926 168 T HN 0.598 nan 8.240 nan 0.000 0.459 169 M N 5.290 124.963 119.600 0.121 0.000 2.108 169 M HA 0.470 4.950 4.480 -0.000 0.000 0.354 169 M C -0.673 175.706 176.300 0.131 0.000 1.229 169 M CA -0.673 54.700 55.300 0.121 0.000 1.081 169 M CB 0.772 33.468 32.600 0.160 0.000 1.606 169 M HN 0.400 nan 8.290 nan 0.000 0.467 170 V N 6.319 126.248 119.914 0.025 0.000 2.383 170 V HA 0.549 4.669 4.120 -0.000 0.000 0.275 170 V C -0.585 175.458 176.094 -0.085 0.000 1.036 170 V CA -0.049 62.212 62.300 -0.064 0.000 0.889 170 V CB 1.289 32.919 31.823 -0.323 0.000 0.985 170 V HN 0.932 nan 8.190 nan 0.000 0.459 171 T N 8.970 123.499 114.554 -0.042 0.000 2.743 171 T HA 0.485 4.835 4.350 -0.000 0.000 0.292 171 T C 0.012 174.674 174.700 -0.062 0.000 0.972 171 T CA -0.100 61.971 62.100 -0.048 0.000 0.967 171 T CB 0.431 69.255 68.868 -0.072 0.000 0.926 171 T HN 0.734 nan 8.240 nan 0.000 0.459 172 I N 0.309 120.853 120.570 -0.044 0.000 2.677 172 I HA 0.604 4.774 4.170 -0.000 0.000 0.305 172 I C 1.535 177.663 176.117 0.018 0.000 0.988 172 I CA -0.807 60.492 61.300 -0.001 0.000 1.260 172 I CB 1.157 39.188 38.000 0.051 0.000 1.410 172 I HN 0.334 nan 8.210 nan 0.000 0.523 173 E N 3.126 123.347 120.200 0.035 0.000 2.072 173 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 173 E C 0.987 177.603 176.600 0.025 0.000 0.985 173 E CA 1.565 57.982 56.400 0.028 0.000 0.801 173 E CB -0.496 29.226 29.700 0.036 0.000 0.750 173 E HN 1.102 nan 8.360 nan 0.000 0.452 174 G N -0.282 108.529 108.800 0.020 0.000 2.698 174 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 174 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 174 G C -1.566 173.323 174.900 -0.017 0.000 1.352 174 G CA 0.030 45.117 45.100 -0.021 0.000 0.879 174 G HN 0.267 nan 8.290 nan 0.000 0.567 175 P HA 0.052 nan 4.420 nan 0.000 0.233 175 P C 0.946 178.115 177.300 -0.218 0.000 1.167 175 P CA 0.759 63.793 63.100 -0.110 0.000 0.770 175 P CB -0.049 31.602 31.700 -0.082 0.000 0.837 176 R N -0.411 120.006 120.500 -0.139 0.000 2.694 176 R HA 0.232 4.572 4.340 -0.000 0.000 0.268 176 R C -0.317 175.893 176.300 -0.149 0.000 1.061 176 R CA -0.421 55.595 56.100 -0.140 0.000 1.133 176 R CB -0.026 30.263 30.300 -0.019 0.000 1.020 176 R HN -0.200 nan 8.270 nan 0.000 0.475 177 F N 0.354 120.327 119.950 0.039 0.000 2.375 177 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 177 F C 0.855 176.688 175.800 0.054 0.000 1.176 177 F CA -0.303 57.726 58.000 0.049 0.000 1.142 177 F CB 0.994 40.014 39.000 0.034 0.000 1.275 177 F HN 0.551 nan 8.300 nan 0.000 0.544 178 S N -0.065 115.820 115.700 0.309 0.000 2.603 178 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 178 S C -0.112 174.531 174.600 0.072 0.000 1.317 178 S CA -0.900 57.411 58.200 0.184 0.000 1.012 178 S CB 0.793 64.140 63.200 0.244 0.000 0.926 178 S HN 0.648 nan 8.310 nan 0.000 0.539 179 S N 1.159 116.851 115.700 -0.014 0.000 2.645 179 S HA 0.314 4.784 4.470 -0.000 0.000 0.266 179 S C 1.032 175.530 174.600 -0.169 0.000 1.258 179 S CA -0.733 57.426 58.200 -0.069 0.000 0.990 179 S CB 0.666 63.822 63.200 -0.073 0.000 0.967 179 S HN 0.761 nan 8.310 nan 0.000 0.556 180 R N 0.366 120.736 120.500 -0.218 0.000 2.092 180 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 180 R C 2.294 178.268 176.300 -0.544 0.000 1.119 180 R CA 1.367 57.209 56.100 -0.429 0.000 0.970 180 R CB -1.047 29.008 30.300 -0.409 0.000 0.864 180 R HN 0.830 nan 8.270 nan 0.000 0.440 181 A N 0.923 123.573 122.820 -0.283 0.000 1.902 181 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 181 A C 1.873 179.275 177.584 -0.303 0.000 1.181 181 A CA 1.664 53.599 52.037 -0.170 0.000 0.623 181 A CB -0.395 18.554 19.000 -0.086 0.000 0.818 181 A HN 0.522 nan 8.150 nan 0.000 0.443 182 E N -0.748 119.204 120.200 -0.413 0.000 2.072 182 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 182 E C 2.271 178.219 176.600 -1.087 0.000 0.985 182 E CA 1.025 56.943 56.400 -0.804 0.000 0.801 182 E CB -0.186 29.136 29.700 -0.631 0.000 0.750 182 E HN 0.560 nan 8.360 nan 0.000 0.452 183 S N -0.003 115.365 115.700 -0.553 0.000 2.359 183 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 183 S C 1.684 176.162 174.600 -0.203 0.000 1.035 183 S CA 1.068 59.106 58.200 -0.270 0.000 1.018 183 S CB -0.204 62.916 63.200 -0.134 0.000 0.876 183 S HN 0.151 nan 8.310 nan 0.000 0.448 184 F N 1.587 121.418 119.950 -0.197 0.000 2.134 184 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 184 F C 2.417 178.040 175.800 -0.294 0.000 1.097 184 F CA 1.163 59.057 58.000 -0.177 0.000 1.264 184 F CB -1.126 37.808 39.000 -0.109 0.000 1.001 184 F HN 0.288 nan 8.300 nan 0.000 0.479 185 M N -0.884 118.556 119.600 -0.267 0.000 2.080 185 M HA -0.265 4.214 4.480 -0.000 0.000 0.260 185 M C 2.123 177.974 176.300 -0.748 0.000 1.068 185 M CA 1.952 56.937 55.300 -0.524 0.000 1.109 185 M CB -0.425 31.746 32.600 -0.715 0.000 1.342 185 M HN 0.025 nan 8.290 nan 0.000 0.405 186 F N 0.613 120.177 119.950 -0.642 0.000 2.161 186 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 186 F C 2.472 178.132 175.800 -0.232 0.000 1.089 186 F CA 1.345 59.032 58.000 -0.522 0.000 1.282 186 F CB -1.203 37.627 39.000 -0.283 0.000 1.010 186 F HN 0.193 nan 8.300 nan 0.000 0.485 187 R N -0.210 120.264 120.500 -0.043 0.000 2.081 187 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 187 R C 2.337 178.627 176.300 -0.017 0.000 1.131 187 R CA 2.008 58.056 56.100 -0.086 0.000 0.960 187 R CB -0.864 29.309 30.300 -0.211 0.000 0.856 187 R HN 0.435 nan 8.270 nan 0.000 0.436 188 T N -2.306 112.242 114.554 -0.010 0.000 2.915 188 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 188 T C 1.255 176.116 174.700 0.268 0.000 1.071 188 T CA 0.622 62.774 62.100 0.087 0.000 1.132 188 T CB -0.138 68.783 68.868 0.088 0.000 0.878 188 T HN 0.279 nan 8.240 nan 0.000 0.479 189 W N 1.902 123.241 121.300 0.064 0.000 2.937 189 W HA 0.492 5.152 4.660 -0.000 0.000 0.245 189 W C 1.941 178.481 176.519 0.035 0.000 1.306 189 W CA -0.169 57.215 57.345 0.066 0.000 1.470 189 W CB -1.070 28.464 29.460 0.122 0.000 1.132 189 W HN 0.583 nan 8.180 nan 0.000 0.675 190 G N -0.704 108.229 108.800 0.223 0.000 2.159 190 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.227 190 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.227 190 G C 0.501 175.458 174.900 0.095 0.000 0.986 190 G CA -0.253 44.917 45.100 0.117 0.000 0.651 190 G HN 0.451 nan 8.290 nan 0.000 0.523 191 A N -0.039 122.857 122.820 0.127 0.000 2.425 191 A HA 0.586 4.905 4.320 -0.000 0.000 0.249 191 A C 1.031 178.626 177.584 0.019 0.000 1.084 191 A CA 0.844 52.929 52.037 0.081 0.000 0.781 191 A CB 0.379 19.430 19.000 0.085 0.000 1.019 191 A HN 0.203 nan 8.150 nan 0.000 0.490 192 D N -0.167 120.238 120.400 0.008 0.000 2.431 192 D HA 0.173 4.813 4.640 -0.000 0.000 0.227 192 D C 0.479 176.775 176.300 -0.006 0.000 1.030 192 D CA 1.374 55.361 54.000 -0.021 0.000 0.897 192 D CB 0.526 41.308 40.800 -0.031 0.000 1.058 192 D HN 0.493 nan 8.370 nan 0.000 0.500 193 V N -0.952 118.970 119.914 0.013 0.000 3.130 193 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 193 V C -0.831 175.286 176.094 0.038 0.000 1.158 193 V CA -1.154 61.166 62.300 0.032 0.000 1.029 193 V CB 2.994 34.827 31.823 0.018 0.000 1.057 193 V HN -0.040 nan 8.190 nan 0.000 0.436 194 I N 2.689 123.294 120.570 0.059 0.000 2.619 194 I HA 0.756 4.926 4.170 -0.000 0.000 0.292 194 I C -1.313 174.853 176.117 0.082 0.000 1.100 194 I CA -0.134 61.195 61.300 0.048 0.000 1.043 194 I CB 2.023 40.067 38.000 0.072 0.000 1.239 194 I HN 1.188 nan 8.210 nan 0.000 0.420 195 N N 5.949 124.689 118.700 0.067 0.000 3.418 195 N HA 0.461 5.201 4.740 -0.000 0.000 0.316 195 N C -1.165 174.390 175.510 0.075 0.000 1.601 195 N CA -0.771 52.338 53.050 0.097 0.000 0.805 195 N CB 1.309 39.859 38.487 0.105 0.000 1.873 195 N HN 0.618 nan 8.380 nan 0.000 0.615 196 M N -0.589 119.066 119.600 0.092 0.000 2.340 196 M HA 0.195 4.675 4.480 -0.000 0.000 0.345 196 M C 0.249 176.606 176.300 0.094 0.000 1.008 196 M CA 0.133 55.478 55.300 0.076 0.000 0.987 196 M CB 0.695 33.341 32.600 0.077 0.000 1.598 196 M HN 0.816 nan 8.290 nan 0.000 0.569 197 T N -5.445 109.170 114.554 0.103 0.000 3.041 197 T HA 0.136 4.486 4.350 -0.000 0.000 0.276 197 T C 1.387 176.090 174.700 0.005 0.000 0.948 197 T CA 0.230 62.405 62.100 0.126 0.000 0.885 197 T CB -0.017 69.007 68.868 0.260 0.000 1.175 197 T HN -0.021 nan 8.240 nan 0.000 0.529 198 T N 2.510 117.061 114.554 -0.005 0.000 2.720 198 T HA 0.065 4.415 4.350 -0.000 0.000 0.268 198 T C 0.748 175.260 174.700 -0.314 0.000 1.037 198 T CA 1.049 63.131 62.100 -0.030 0.000 1.144 198 T CB -0.235 68.681 68.868 0.081 0.000 0.864 198 T HN 0.303 nan 8.240 nan 0.000 0.444 199 V N 3.591 123.250 119.914 -0.426 0.000 2.472 199 V HA 0.252 4.371 4.120 -0.000 0.000 0.290 199 V C -1.622 174.067 176.094 -0.675 0.000 1.037 199 V CA -1.615 60.315 62.300 -0.617 0.000 0.908 199 V CB 1.688 33.167 31.823 -0.573 0.000 0.985 199 V HN 0.197 nan 8.190 nan 0.000 0.454 200 P HA 0.115 nan 4.420 nan 0.000 0.261 200 P C 0.901 177.833 177.300 -0.613 0.000 1.352 200 P CA 0.098 62.803 63.100 -0.659 0.000 0.891 200 P CB 0.616 32.001 31.700 -0.525 0.000 1.383 201 E N 0.485 120.324 120.200 -0.603 0.000 2.070 201 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 201 E C 1.795 178.026 176.600 -0.616 0.000 1.004 201 E CA 1.230 57.434 56.400 -0.326 0.000 0.805 201 E CB -0.355 29.331 29.700 -0.023 0.000 0.744 201 E HN -0.017 nan 8.360 nan 0.000 0.451 202 V N -0.002 119.395 119.914 -0.863 0.000 2.515 202 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 202 V C 2.094 177.744 176.094 -0.742 0.000 1.058 202 V CA 1.525 63.086 62.300 -1.232 0.000 1.064 202 V CB 0.079 31.272 31.823 -1.049 0.000 0.675 202 V HN 0.200 nan 8.190 nan 0.000 0.461 203 V N 0.023 119.594 119.914 -0.571 0.000 2.307 203 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 203 V C 2.392 178.298 176.094 -0.314 0.000 1.045 203 V CA 2.232 64.309 62.300 -0.372 0.000 1.024 203 V CB -0.608 31.014 31.823 -0.336 0.000 0.651 203 V HN 0.492 nan 8.190 nan 0.000 0.449 204 L N 0.288 121.284 121.223 -0.378 0.000 2.141 204 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 204 L C 2.709 179.523 176.870 -0.093 0.000 1.094 204 L CA 1.366 55.983 54.840 -0.371 0.000 0.763 204 L CB -0.753 40.971 42.059 -0.558 0.000 0.908 204 L HN 0.341 nan 8.230 nan 0.000 0.437 205 A N 0.052 122.768 122.820 -0.172 0.000 1.933 205 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 205 A C 2.312 179.868 177.584 -0.047 0.000 1.175 205 A CA 1.917 53.913 52.037 -0.069 0.000 0.628 205 A CB -0.349 18.566 19.000 -0.142 0.000 0.814 205 A HN 0.220 nan 8.150 nan 0.000 0.444 206 K N 0.320 120.650 120.400 -0.117 0.000 2.026 206 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 206 K C 1.849 178.445 176.600 -0.007 0.000 1.048 206 K CA 1.876 58.122 56.287 -0.069 0.000 0.929 206 K CB -0.290 32.150 32.500 -0.101 0.000 0.713 206 K HN 0.605 nan 8.250 nan 0.000 0.439 207 E N -0.632 119.589 120.200 0.035 0.000 2.204 207 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 207 E C 1.500 178.212 176.600 0.186 0.000 0.990 207 E CA 0.998 57.486 56.400 0.146 0.000 0.821 207 E CB -0.091 29.776 29.700 0.278 0.000 0.750 207 E HN 0.418 nan 8.360 nan 0.000 0.477 208 A N 0.345 123.264 122.820 0.166 0.000 2.238 208 A HA 0.227 4.547 4.320 -0.000 0.000 0.208 208 A C 1.650 179.209 177.584 -0.042 0.000 1.177 208 A CA 0.738 52.796 52.037 0.036 0.000 0.804 208 A CB -0.267 18.752 19.000 0.031 0.000 0.823 208 A HN 0.301 nan 8.150 nan 0.000 0.482 209 G N -0.669 108.116 108.800 -0.024 0.000 2.198 209 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 209 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 209 G C 0.014 174.876 174.900 -0.063 0.000 1.025 209 G CA 0.503 45.572 45.100 -0.052 0.000 0.769 209 G HN 0.490 nan 8.290 nan 0.000 0.507 210 I N 0.014 120.556 120.570 -0.047 0.000 2.437 210 I HA 0.275 4.444 4.170 -0.000 0.000 0.298 210 I C 0.937 177.026 176.117 -0.048 0.000 0.984 210 I CA -0.995 60.266 61.300 -0.064 0.000 1.214 210 I CB 1.625 39.613 38.000 -0.019 0.000 1.365 210 I HN 0.080 nan 8.210 nan 0.000 0.469 211 C N 6.040 125.242 119.300 -0.163 0.000 2.619 211 C HA 0.146 4.605 4.460 -0.000 0.000 0.389 211 C C -0.054 174.960 174.990 0.041 0.000 1.314 211 C CA -0.141 58.807 59.018 -0.116 0.000 1.678 211 C CB -1.580 25.906 27.740 -0.423 0.000 2.398 211 C HN 0.497 nan 8.230 nan 0.000 0.582 212 Y N 2.709 123.011 120.300 0.003 0.000 2.377 212 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 212 Y C -0.035 175.975 175.900 0.183 0.000 1.011 212 Y CA -0.397 57.736 58.100 0.055 0.000 1.093 212 Y CB 0.952 39.408 38.460 -0.007 0.000 1.201 212 Y HN 0.766 nan 8.280 nan 0.000 0.455 213 A N 3.530 126.226 122.820 -0.206 0.000 2.515 213 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 213 A C -1.440 176.003 177.584 -0.235 0.000 1.059 213 A CA -0.640 51.400 52.037 0.005 0.000 0.698 213 A CB 1.684 20.710 19.000 0.044 0.000 1.289 213 A HN 0.633 nan 8.150 nan 0.000 0.404 214 S N 1.048 116.731 115.700 -0.029 0.000 2.532 214 S HA 0.656 5.126 4.470 -0.000 0.000 0.299 214 S C -0.926 173.647 174.600 -0.045 0.000 1.105 214 S CA -0.458 57.715 58.200 -0.044 0.000 1.018 214 S CB 0.371 63.659 63.200 0.147 0.000 1.021 214 S HN 0.525 nan 8.310 nan 0.000 0.483 215 I N 4.388 124.939 120.570 -0.031 0.000 2.310 215 I HA 0.376 4.545 4.170 -0.000 0.000 0.287 215 I C 0.446 176.568 176.117 0.008 0.000 1.073 215 I CA -0.417 60.874 61.300 -0.014 0.000 1.216 215 I CB 0.824 38.816 38.000 -0.012 0.000 1.415 215 I HN 0.705 nan 8.210 nan 0.000 0.480 216 A N 7.082 129.907 122.820 0.008 0.000 2.289 216 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 216 A C -0.373 177.228 177.584 0.027 0.000 1.208 216 A CA -0.452 51.600 52.037 0.025 0.000 0.845 216 A CB 0.734 19.745 19.000 0.018 0.000 1.125 216 A HN 0.659 nan 8.150 nan 0.000 0.517 217 M N 3.967 123.586 119.600 0.031 0.000 2.072 217 M HA 0.603 5.083 4.480 -0.000 0.000 0.331 217 M C 0.046 176.354 176.300 0.014 0.000 1.004 217 M CA -0.673 54.642 55.300 0.024 0.000 0.952 217 M CB 0.777 33.392 32.600 0.024 0.000 1.511 217 M HN 0.821 nan 8.290 nan 0.000 0.422 218 A N 3.491 126.309 122.820 -0.003 0.000 2.492 218 A HA 0.452 4.772 4.320 -0.000 0.000 0.254 218 A C 0.900 178.448 177.584 -0.060 0.000 1.091 218 A CA 0.402 52.414 52.037 -0.042 0.000 0.768 218 A CB -0.479 18.471 19.000 -0.083 0.000 1.028 218 A HN 0.996 nan 8.150 nan 0.000 0.498 219 T N -1.278 113.240 114.554 -0.060 0.000 3.003 219 T HA 0.398 4.747 4.350 -0.000 0.000 0.261 219 T C -0.056 174.584 174.700 -0.099 0.000 1.003 219 T CA 0.543 62.608 62.100 -0.059 0.000 0.917 219 T CB -0.478 68.382 68.868 -0.013 0.000 1.084 219 T HN 0.865 nan 8.240 nan 0.000 0.522 220 D N -1.088 119.225 120.400 -0.144 0.000 2.738 220 D HA 0.264 4.904 4.640 -0.000 0.000 0.308 220 D C -1.317 174.868 176.300 -0.192 0.000 1.311 220 D CA -0.941 52.962 54.000 -0.161 0.000 0.799 220 D CB -0.013 40.714 40.800 -0.122 0.000 1.332 220 D HN -0.101 nan 8.370 nan 0.000 0.441 221 Y N 0.131 120.397 120.300 -0.056 0.000 2.708 221 Y HA 0.275 4.824 4.550 -0.000 0.000 0.287 221 Y C 0.560 176.441 175.900 -0.032 0.000 1.145 221 Y CA -0.169 57.913 58.100 -0.031 0.000 1.249 221 Y CB -0.423 37.893 38.460 -0.240 0.000 1.152 221 Y HN 0.674 nan 8.280 nan 0.000 0.532 222 D N -0.182 120.275 120.400 0.096 0.000 3.771 222 D HA -0.361 4.279 4.640 -0.000 0.000 0.145 222 D C 0.958 177.233 176.300 -0.042 0.000 0.892 222 D CA 2.776 56.808 54.000 0.053 0.000 1.080 222 D CB -0.920 40.030 40.800 0.250 0.000 0.498 222 D HN 0.360 nan 8.370 nan 0.000 0.499 223 C N -0.783 118.513 119.300 -0.006 0.000 3.596 223 C HA 0.553 5.013 4.460 -0.000 0.000 0.268 223 C C 0.983 175.877 174.990 -0.159 0.000 1.912 223 C CA -0.127 58.816 59.018 -0.125 0.000 1.721 223 C CB -1.369 26.296 27.740 -0.125 0.000 3.328 223 C HN 0.546 nan 8.230 nan 0.000 0.500 231 V N 2.592 122.364 119.914 -0.236 0.000 2.763 231 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 231 V C 0.242 176.071 176.094 -0.442 0.000 1.059 231 V CA 1.365 63.434 62.300 -0.386 0.000 1.138 231 V CB 1.313 32.765 31.823 -0.618 0.000 0.940 231 V HN 1.447 nan 8.190 nan 0.000 0.489 232 S N 3.810 119.300 115.700 -0.349 0.000 2.588 232 S HA 0.406 4.875 4.470 -0.000 0.000 0.269 232 S C 0.206 174.815 174.600 0.016 0.000 1.157 232 S CA -0.101 58.024 58.200 -0.124 0.000 0.824 232 S CB 1.358 64.532 63.200 -0.043 0.000 1.126 232 S HN 0.581 nan 8.310 nan 0.000 0.464 233 V N 1.433 121.460 119.914 0.189 0.000 2.287 233 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 233 V C 2.168 178.294 176.094 0.054 0.000 1.053 233 V CA 2.451 64.848 62.300 0.161 0.000 1.027 233 V CB -0.862 31.026 31.823 0.109 0.000 0.646 233 V HN 0.924 nan 8.190 nan 0.000 0.447 234 D N -0.391 120.025 120.400 0.026 0.000 2.144 234 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 234 D C 2.329 178.623 176.300 -0.009 0.000 0.984 234 D CA 1.392 55.393 54.000 0.002 0.000 0.834 234 D CB -0.204 40.594 40.800 -0.003 0.000 0.955 234 D HN 0.253 nan 8.370 nan 0.000 0.465 235 R N 1.062 121.549 120.500 -0.021 0.000 2.075 235 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 235 R C 2.129 178.411 176.300 -0.029 0.000 1.126 235 R CA 0.925 57.003 56.100 -0.037 0.000 0.963 235 R CB -0.732 29.527 30.300 -0.068 0.000 0.858 235 R HN 0.013 nan 8.270 nan 0.000 0.435 236 V N 0.812 120.717 119.914 -0.015 0.000 2.307 236 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 236 V C 2.373 178.473 176.094 0.009 0.000 1.045 236 V CA 1.897 64.202 62.300 0.008 0.000 1.024 236 V CB -0.511 31.353 31.823 0.069 0.000 0.651 236 V HN 0.284 nan 8.190 nan 0.000 0.449 237 L N -0.071 121.155 121.223 0.005 0.000 2.042 237 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 237 L C 2.610 179.477 176.870 -0.006 0.000 1.076 237 L CA 2.053 56.889 54.840 -0.006 0.000 0.749 237 L CB -0.659 41.389 42.059 -0.019 0.000 0.893 237 L HN 0.355 nan 8.230 nan 0.000 0.432 238 K N -0.187 120.208 120.400 -0.009 0.000 2.026 238 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 238 K C 1.988 178.583 176.600 -0.009 0.000 1.048 238 K CA 1.926 58.207 56.287 -0.010 0.000 0.929 238 K CB -0.029 32.464 32.500 -0.013 0.000 0.713 238 K HN 0.199 nan 8.250 nan 0.000 0.439 239 T N 1.800 116.347 114.554 -0.012 0.000 2.777 239 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 239 T C 1.807 176.504 174.700 -0.005 0.000 1.040 239 T CA 1.048 63.140 62.100 -0.014 0.000 1.141 239 T CB -0.091 68.761 68.868 -0.027 0.000 0.868 239 T HN 0.147 nan 8.240 nan 0.000 0.444 240 L N 0.717 121.942 121.223 0.002 0.000 2.046 240 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 240 L C 2.736 179.611 176.870 0.009 0.000 1.077 240 L CA 1.416 56.263 54.840 0.011 0.000 0.747 240 L CB -0.436 41.635 42.059 0.021 0.000 0.896 240 L HN 0.222 nan 8.230 nan 0.000 0.432 241 K N 0.409 120.812 120.400 0.005 0.000 2.063 241 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 241 K C 1.874 178.476 176.600 0.003 0.000 1.048 241 K CA 1.647 57.936 56.287 0.004 0.000 0.928 241 K CB 0.043 32.544 32.500 0.000 0.000 0.713 241 K HN 0.343 nan 8.250 nan 0.000 0.442 242 E N -0.274 119.926 120.200 0.000 0.000 2.208 242 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 242 E C 1.053 177.654 176.600 0.001 0.000 0.988 242 E CA 0.708 57.108 56.400 -0.000 0.000 0.828 242 E CB 0.167 29.865 29.700 -0.003 0.000 0.763 242 E HN 0.348 nan 8.360 nan 0.000 0.478 243 N N -0.485 118.217 118.700 0.003 0.000 2.171 243 N HA 0.143 4.883 4.740 -0.000 0.000 0.212 243 N C 1.157 176.672 175.510 0.007 0.000 1.184 243 N CA 0.349 53.402 53.050 0.004 0.000 0.888 243 N CB 0.895 39.384 38.487 0.003 0.000 1.038 243 N HN 0.011 nan 8.380 nan 0.000 0.517 244 A N 2.558 125.384 122.820 0.009 0.000 1.948 244 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 244 A C 2.013 179.602 177.584 0.009 0.000 1.177 244 A CA 2.074 54.118 52.037 0.012 0.000 0.636 244 A CB -0.932 18.077 19.000 0.014 0.000 0.815 244 A HN 0.607 nan 8.150 nan 0.000 0.449 245 N N -0.277 118.427 118.700 0.006 0.000 2.272 245 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 245 N C 1.452 176.964 175.510 0.003 0.000 1.014 245 N CA 1.758 54.810 53.050 0.004 0.000 0.870 245 N CB -0.347 38.142 38.487 0.003 0.000 0.975 245 N HN 0.579 nan 8.380 nan 0.000 0.433 246 K N 0.171 120.573 120.400 0.004 0.000 2.001 246 K HA 0.006 4.325 4.320 -0.000 0.000 0.208 246 K C 2.340 178.942 176.600 0.002 0.000 1.048 246 K CA 1.379 57.668 56.287 0.003 0.000 0.932 246 K CB -0.312 32.190 32.500 0.004 0.000 0.715 246 K HN 0.338 nan 8.250 nan 0.000 0.437 247 A N 1.919 124.742 122.820 0.005 0.000 1.933 247 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 247 A C 2.079 179.662 177.584 -0.001 0.000 1.175 247 A CA 1.614 53.653 52.037 0.003 0.000 0.628 247 A CB -0.372 18.633 19.000 0.008 0.000 0.814 247 A HN 0.236 nan 8.150 nan 0.000 0.444 248 K N -0.199 120.201 120.400 0.000 0.000 2.026 248 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 248 K C 2.229 178.826 176.600 -0.005 0.000 1.048 248 K CA 1.687 57.973 56.287 -0.002 0.000 0.929 248 K CB -0.226 32.274 32.500 -0.000 0.000 0.713 248 K HN 0.410 nan 8.250 nan 0.000 0.439 249 S N 1.242 116.940 115.700 -0.003 0.000 2.368 249 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 249 S C 1.739 176.336 174.600 -0.005 0.000 1.030 249 S CA 1.124 59.322 58.200 -0.004 0.000 0.999 249 S CB -0.294 62.905 63.200 -0.002 0.000 0.844 249 S HN 0.278 nan 8.310 nan 0.000 0.459 250 L N 1.796 123.016 121.223 -0.005 0.000 2.017 250 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 250 L C 1.974 178.838 176.870 -0.010 0.000 1.073 250 L CA 1.618 56.454 54.840 -0.005 0.000 0.745 250 L CB -0.670 41.386 42.059 -0.004 0.000 0.894 250 L HN 0.282 nan 8.230 nan 0.000 0.432 251 L N -1.404 119.811 121.223 -0.014 0.000 2.017 251 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 251 L C 2.508 179.364 176.870 -0.023 0.000 1.073 251 L CA 1.274 56.100 54.840 -0.022 0.000 0.745 251 L CB -0.500 41.545 42.059 -0.024 0.000 0.894 251 L HN 0.287 nan 8.230 nan 0.000 0.432 252 L N -0.889 120.324 121.223 -0.017 0.000 2.127 252 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 252 L C 2.395 179.256 176.870 -0.014 0.000 1.089 252 L CA 1.452 56.282 54.840 -0.016 0.000 0.757 252 L CB -0.644 41.408 42.059 -0.011 0.000 0.899 252 L HN 0.313 nan 8.230 nan 0.000 0.434 253 T N -2.528 112.021 114.554 -0.010 0.000 3.009 253 T HA -0.060 4.290 4.350 -0.000 0.000 0.258 253 T C 1.878 176.576 174.700 -0.003 0.000 1.063 253 T CA 1.171 63.268 62.100 -0.005 0.000 1.139 253 T CB 0.067 68.934 68.868 -0.002 0.000 0.890 253 T HN 0.246 nan 8.240 nan 0.000 0.471 254 T N 2.406 116.957 114.554 -0.006 0.000 2.770 254 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 254 T C 2.000 176.691 174.700 -0.015 0.000 1.039 254 T CA 0.640 62.739 62.100 -0.002 0.000 1.142 254 T CB -0.334 68.531 68.868 -0.004 0.000 0.868 254 T HN 0.267 nan 8.240 nan 0.000 0.435 255 I N 1.460 122.006 120.570 -0.039 0.000 2.194 255 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 255 I C -0.780 175.306 176.117 -0.052 0.000 1.093 255 I CA 1.419 62.677 61.300 -0.070 0.000 1.355 255 I CB -1.170 36.786 38.000 -0.074 0.000 1.046 255 I HN 0.200 nan 8.210 nan 0.000 0.413 256 P HA -0.175 nan 4.420 nan 0.000 0.220 256 P C 1.462 178.769 177.300 0.012 0.000 1.148 256 P CA 1.087 64.181 63.100 -0.010 0.000 0.803 256 P CB 0.057 31.754 31.700 -0.005 0.000 0.782 257 Q N -0.101 119.713 119.800 0.023 0.000 2.079 257 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 257 Q C 1.957 178.023 176.000 0.109 0.000 0.974 257 Q CA 1.520 57.355 55.803 0.054 0.000 0.840 257 Q CB -1.106 27.663 28.738 0.053 0.000 0.898 257 Q HN 0.168 nan 8.270 nan 0.000 0.430 258 I N -0.328 120.300 120.570 0.097 0.000 2.226 258 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 258 I C 2.039 178.271 176.117 0.191 0.000 1.100 258 I CA 1.258 62.664 61.300 0.177 0.000 1.374 258 I CB -0.636 37.243 38.000 -0.202 0.000 1.057 258 I HN 0.387 nan 8.210 nan 0.000 0.413 259 G N 0.018 108.838 108.800 0.033 0.000 2.509 259 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 259 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 259 G C 1.604 176.563 174.900 0.098 0.000 1.124 259 G CA 0.927 46.050 45.100 0.039 0.000 0.776 259 G HN 0.524 nan 8.290 nan 0.000 0.547 260 S N -0.280 115.485 115.700 0.108 0.000 2.575 260 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 260 S C 0.994 175.648 174.600 0.090 0.000 0.966 260 S CA 0.524 58.773 58.200 0.082 0.000 0.911 260 S CB -0.055 63.177 63.200 0.052 0.000 0.780 260 S HN 0.378 nan 8.310 nan 0.000 0.514 261 T N -0.689 113.960 114.554 0.158 0.000 2.940 261 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 261 T C -0.883 173.851 174.700 0.057 0.000 1.045 261 T CA -0.743 61.384 62.100 0.044 0.000 1.018 261 T CB 1.580 70.393 68.868 -0.093 0.000 1.151 261 T HN 0.055 nan 8.240 nan 0.000 0.529 262 E N -0.138 119.995 120.200 -0.112 0.000 2.200 262 E HA 0.367 4.716 4.350 -0.000 0.000 0.283 262 E C -1.118 175.354 176.600 -0.214 0.000 1.015 262 E CA -0.667 55.706 56.400 -0.043 0.000 0.819 262 E CB 0.456 30.131 29.700 -0.042 0.000 1.081 262 E HN 0.753 nan 8.360 nan 0.000 0.397 263 W N 2.546 123.887 121.300 0.069 0.000 2.870 263 W HA 0.123 4.783 4.660 -0.000 0.000 0.358 263 W C 1.913 178.471 176.519 0.065 0.000 1.043 263 W CA 0.445 57.843 57.345 0.089 0.000 1.692 263 W CB -0.130 29.428 29.460 0.164 0.000 1.100 263 W HN 0.667 nan 8.180 nan 0.000 0.557 264 S N 0.332 116.158 115.700 0.211 0.000 2.381 264 S HA -0.370 4.100 4.470 -0.000 0.000 0.230 264 S C 1.670 176.350 174.600 0.134 0.000 1.052 264 S CA 1.970 60.254 58.200 0.141 0.000 1.068 264 S CB -0.650 62.594 63.200 0.074 0.000 0.918 264 S HN 0.486 nan 8.310 nan 0.000 0.448 265 E N 0.872 121.130 120.200 0.098 0.000 2.047 265 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 265 E C 2.029 178.718 176.600 0.148 0.000 0.987 265 E CA 1.559 58.024 56.400 0.108 0.000 0.799 265 E CB -0.406 29.323 29.700 0.048 0.000 0.752 265 E HN 0.653 nan 8.360 nan 0.000 0.449 266 T N 1.575 116.211 114.554 0.137 0.000 2.684 266 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 266 T C 1.865 176.661 174.700 0.160 0.000 1.036 266 T CA 1.277 63.475 62.100 0.163 0.000 1.148 266 T CB -0.191 68.836 68.868 0.264 0.000 0.863 266 T HN 0.165 nan 8.240 nan 0.000 0.436 267 L N -0.085 121.246 121.223 0.180 0.000 2.141 267 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 267 L C 2.551 179.478 176.870 0.095 0.000 1.094 267 L CA 1.273 56.176 54.840 0.106 0.000 0.763 267 L CB -0.543 41.578 42.059 0.104 0.000 0.908 267 L HN 0.330 nan 8.230 nan 0.000 0.437 268 H N 0.602 119.695 119.070 0.039 0.000 2.326 268 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 268 H C 2.004 177.343 175.328 0.018 0.000 1.081 268 H CA 2.110 58.171 56.048 0.021 0.000 1.334 268 H CB -0.071 29.709 29.762 0.031 0.000 1.385 268 H HN 0.284 nan 8.280 nan 0.000 0.504 269 N N -0.427 118.269 118.700 -0.006 0.000 2.223 269 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 269 N C 1.797 177.267 175.510 -0.066 0.000 1.016 269 N CA 0.948 53.967 53.050 -0.052 0.000 0.863 269 N CB 0.031 38.544 38.487 0.044 0.000 0.983 269 N HN 0.292 nan 8.380 nan 0.000 0.429 270 L N 1.087 122.288 121.223 -0.037 0.000 2.109 270 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 270 L C 2.518 179.332 176.870 -0.094 0.000 1.086 270 L CA 0.980 55.794 54.840 -0.042 0.000 0.760 270 L CB -0.236 41.811 42.059 -0.019 0.000 0.910 270 L HN 0.154 nan 8.230 nan 0.000 0.437 271 K N 0.512 120.834 120.400 -0.129 0.000 2.026 271 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 271 K C 1.746 178.174 176.600 -0.287 0.000 1.048 271 K CA 1.784 57.967 56.287 -0.174 0.000 0.929 271 K CB -0.070 32.340 32.500 -0.150 0.000 0.713 271 K HN 0.388 nan 8.250 nan 0.000 0.439 272 N N 0.377 118.861 118.700 -0.361 0.000 2.084 272 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 272 N C 1.981 177.286 175.510 -0.341 0.000 1.030 272 N CA 1.459 54.214 53.050 -0.492 0.000 0.849 272 N CB -0.098 38.245 38.487 -0.241 0.000 1.012 272 N HN 0.229 nan 8.380 nan 0.000 0.423 273 M N 1.151 120.684 119.600 -0.112 0.000 2.080 273 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 273 M C 2.118 178.383 176.300 -0.058 0.000 1.068 273 M CA 1.657 56.950 55.300 -0.011 0.000 1.109 273 M CB -0.050 32.549 32.600 -0.002 0.000 1.342 273 M HN 0.191 nan 8.290 nan 0.000 0.405 274 A N -0.323 122.432 122.820 -0.109 0.000 1.877 274 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 274 A C 2.022 179.520 177.584 -0.144 0.000 1.186 274 A CA 1.925 53.905 52.037 -0.094 0.000 0.620 274 A CB -0.986 17.976 19.000 -0.064 0.000 0.822 274 A HN 0.732 nan 8.150 nan 0.000 0.443 275 Q N -1.428 118.210 119.800 -0.269 0.000 2.084 275 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 275 Q C 1.148 177.003 176.000 -0.242 0.000 0.978 275 Q CA 1.677 57.282 55.803 -0.330 0.000 0.844 275 Q CB -0.178 28.213 28.738 -0.578 0.000 0.898 275 Q HN 0.614 nan 8.270 nan 0.000 0.426 276 F N -0.126 119.799 119.950 -0.041 0.000 2.816 276 F HA 0.106 4.633 4.527 -0.000 0.000 0.302 276 F C 1.806 177.580 175.800 -0.043 0.000 1.178 276 F CA 0.215 58.193 58.000 -0.036 0.000 1.421 276 F CB 0.201 39.183 39.000 -0.030 0.000 1.114 276 F HN -0.030 nan 8.300 nan 0.000 0.573 277 S N -0.926 114.806 115.700 0.052 0.000 2.535 277 S HA 0.150 4.620 4.470 -0.000 0.000 0.214 277 S C 0.638 175.179 174.600 -0.098 0.000 0.980 277 S CA -0.028 58.171 58.200 -0.002 0.000 0.907 277 S CB 0.206 63.382 63.200 -0.040 0.000 0.790 277 S HN -0.072 nan 8.310 nan 0.000 0.510 278 V N 2.971 122.809 119.914 -0.128 0.000 2.407 278 V HA 0.365 4.484 4.120 -0.000 0.000 0.278 278 V C -0.296 175.758 176.094 -0.068 0.000 1.037 278 V CA -0.464 61.709 62.300 -0.211 0.000 0.900 278 V CB 1.210 32.879 31.823 -0.258 0.000 0.983 278 V HN 0.289 nan 8.190 nan 0.000 0.459 279 L N 6.268 127.447 121.223 -0.073 0.000 2.265 279 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 279 L C -0.232 176.647 176.870 0.016 0.000 1.033 279 L CA -0.166 54.674 54.840 -0.001 0.000 0.814 279 L CB 1.062 43.132 42.059 0.018 0.000 1.203 279 L HN 0.443 nan 8.230 nan 0.000 0.423 280 L N 3.610 124.856 121.223 0.038 0.000 2.421 280 L HA 0.479 4.819 4.340 -0.000 0.000 0.263 280 L C -1.395 175.502 176.870 0.045 0.000 1.122 280 L CA -1.730 53.141 54.840 0.052 0.000 0.804 280 L CB 0.254 42.348 42.059 0.058 0.000 1.150 280 L HN 0.433 nan 8.230 nan 0.000 0.457 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.123 63.100 0.038 0.000 0.800 281 P CB 0.000 31.723 31.700 0.038 0.000 0.726